NIST Special Publication 1186
 

Thermodynamic Properties

of Polycyclic Aromatic Hydrocarbons

Thomas C. Allison 

Donald R. Burgess Jr. 

This publication is available free of charge from: 

http://dx.doi.org/10.6028/NIST.SP.1186 

 

 

NIST Special Publication 1186

Thermodynamic Properties

of Polycyclic Aromatic Hydrocarbons

Thomas C. Allison 

Donald R. Burgess Jr. 

Material Measurement Laboratory 

Chemical Sciences Division 

This publication is available free of charge from: 

http://dx.doi.org/10.6028/NIST.SP.1186 

March 2015 

U.S. Department of Commerce 

Penny Pritzker, Secretary

National Institute of Standards and Technology 

Willie May, Acting Under Secretary of Commerce for Standards and Technology and Director
 

Certain commercial entities, equipment, or materials may be identified in this 

document in order to describe an experimental procedure or concept adequately. Such 

identification is not intended to imply recommendation or endorsement by the 

National Institute of Standards and Technology, nor is it intended to imply that the 

entities, materials, or equipment are necessarily the best available for the purpose. 

National Institute of Standards and Technology Special Publication 1186

Natl. Inst. Stand. Technol. Spec. Publ. 1186, 1426 pages (March 2015)

CODEN: NSPUE2

This publication is available free of charge from: 

http://dx.doi.org/10.6028/NIST.SP.1186 
Contents

Page

1 Introduction 1
 

2 Calculations 3
 

2.1 Quantum Chemistry Calculations . . . . . . . . . . . . . . . . . . . . . . . . 3
 

2.2 Enthalpies of Formation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
 

2.3 Empirical Corrections to Calculations . . . . . . . . . . . . . . . . . . . . . . 5
 

2.3.1 Extrapolation of the Total Energy . . . . . . . . . . . . . . . . . . . . . . 6
 

2.3.2 Corrections Based on Group Additivity . . . . . . . . . . . . . . . . . . . 7
 

2.3.3 Additional Corrections to the Enthalpy of Formation . . . . . . . . . . . . 9
 

2.4 Thermodynamic Tables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
 

2.4.1 Heat Capacity at Constant Pressure . . . . . . . . . . . . . . . . . . . . . . 13
 

2.4.2 Entropy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
 

2.4.3 Enthalpy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
 

2.4.4 Gibbs Energy of Formation . . . . . . . . . . . . . . . . . . . . . . . . . . 15
 

2.4.5 Equilibrium Constant of Formation . . . . . . . . . . . . . . . . . . . . . . 15
 

3 Tables 17
 

3.1 Benzene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
 

3.2 Pentalene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
 

3.3 Indene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
 

3.4 Azulene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
 

3.5 Naphthalene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
 

3.6 Biphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
 

3.7 as-Indacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
 

3.8 s-Indacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
 

3.9 Heptalene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34
 

3.10 Acenaphthylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
 

3.11 Acenaphthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
 

3.12 3H-Benz[e]indene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
 

3.13 1H-Benz[e]indene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
 

3.14 Fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
 

3.15 1H-Benz[f]indene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46
 

3.16 Phenalene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 48
 

3.17 Phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
 

3.18 Anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
 

ii
 
3.19 5H-Benz[fg]acenaphthylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 54
 

3.20 4H-Cyclopenta[def]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . 56
 

3.21 Fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58
 

3.22 Acephenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
 

3.23 Aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62
 

3.24 Pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64
 

3.25 1H-Cyclopenta[l]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . 66
 

3.26 2H-Cyclopenta[l]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . 68
 

3.27 8H-Cyclopenta[b]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . 70
 

3.28 1H-Cyclopent[a]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . 72
 

3.29 1H-Cyclopenta[a]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . 74
 

3.30 1H-Cyclopenta[a]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . 76
 

3.31 1H-Cyclopent[b]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . 78
 

3.32 7H-Benzo[c]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80
 

3.33 1H-Benzo[a]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82
 

3.34 1H-Benzo[b]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84
 

3.35 1H-Benz[de]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86
 

3.36 Cyclopenta[cd]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88
 

3.37 Benz[mno]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90
 

3.38 Benzo[ghi]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92
 

3.39 Pleiadene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94
 

3.40 Triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96
 

3.41 Benzo[c]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98
 

3.42 Benz[a]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100
 

3.43 Chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102
 

3.44 Naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104
 

3.45 1H-Cyclopenta[e]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106
 

3.46 1H-Cyclopenta[a]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108
 

3.47 1H-Benz[fg]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110
 

3.48 1H-Indeno[6,7,1-mna]anthracene . . . . . . . . . . . . . . . . . . . . . . . . 112
 

3.49 1H-Benzo[cd]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114
 

3.50 4H-Cyclopenta[def]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . 116
 

3.51 1H-Benz[bc]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
 

3.52 4H-Cyclopenta[def]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . 120
 

3.53 3H-Benzo[cd]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122
 

3.54 2H-Benzo[cd]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124
 

3.55 6H-Benzo[cd]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
 

3.56 5H-Benzo[cd]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 128
 

3.57 Dibenzo[ghi,mno]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . 130
 

3.58 Benzo[de]cyclopent[a]anthracene . . . . . . . . . . . . . . . . . . . . . . . . 132
 

3.59 Benzo[fg]cyclopent[a]anthracene . . . . . . . . . . . . . . . . . . . . . . . . 134
 

3.60 Benzo[de]cyclopent[b]anthracene . . . . . . . . . . . . . . . . . . . . . . . . 136
 

3.61 Indeno[2,1-a]phenalene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138
 

3.62 Indeno[1,2-a]phenalene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140
 

3.63 Benz[a]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
 

iii
 
3.64 Benz[l]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
 

3.65 Benz[e]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146
 

3.66 Benz[l]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 148
 

3.67 Cyclopenta[hi]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150
 

3.68 Benz[j]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 152
 

3.69 Benz[k]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 154
 

3.70 Cyclopenta[de]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . 156
 

3.71 Benz[d]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 158
 

3.72 Benz[a]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160
 

3.73 Benz[e]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 162
 

3.74 Benzo[j]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 164
 

3.75 Benzo[k]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 166
 

3.76 Benzo[e]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 168
 

3.77 Perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170
 

3.78 Benzo[a]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 172
 

3.79 1,2-Dihydrobenz[j]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . 174
 

3.80 9,10[1'

,2']-Benzenoanthracene, 9,10-dihydro . . . . . . . . . . . . . . . . . . 176
 

3.81 1H-Indeno[2,1,7-cde]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . 178
 

3.82 1H-Cyclopenta[ghi]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 180
 

3.83 4H-Benzo[def]cyclopenta[mno]chrysene . . . . . . . . . . . . . . . . . . . . . 182
 

3.84 1H-Cyclopenta[a]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . 184
 

3.85 1H-Benzo[a]cyclopent[h]anthracene . . . . . . . . . . . . . . . . . . . . . . . 186
 

3.86 9H-Benzo[a]cyclopent[i]anthracene . . . . . . . . . . . . . . . . . . . . . . . 188
 

3.87 9H-Indeno[2,1-c]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . 190
 

3.88 1H-Indeno[1,2-l]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . 192
 

3.89 7H-Dibenzo[c,g]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 194
 

3.90 1H-Indeno[1,2-c]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . 196
 

3.91 8H-Indeno[1,2-a]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . 198
 

3.92 7H-Dibenzo[b,g]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 200
 

3.93 8H-Indeno[2,1-b]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . 202
 

3.94 1H-Dibenzo[a,g]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 204
 

3.95 7H-Indeno[1,2-a]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . 206
 

3.96 1H-Dibenzo[a,i]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 208
 

3.97 1H-Indeno[2,1-a]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . 210
 

3.98 1H-Indeno[1,2-b]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . 212
 

3.99 1H-Indeno[2,1-a]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . 214
 

3.100 1H-Dibenzo[b,h]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 216
 

3.101 1H-Dibenzo[a,h]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 218
 

3.102 1H-Indeno[1,2-b]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . 220
 

3.103 5H-Dibenzo[c,mn]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . 222
 

3.104 8H-Dibenzo[b,mn]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . 224
 

3.105 1H-Dibenzo[b,mn]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . 226
 

3.106 7H-Dibenz[a,kl]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 228
 

3.107 4H-Dibenz[a,kl]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 230
 

3.108 1H-Dibenz[a,kl]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 232
 

iv
 
3.109 4H-Benzo[hi]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 234
 

3.110 7H-Benzo[hi]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 236
 

3.111 Benzo[l]cyclopenta[cd]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . 238
 

3.112 Indeno[5,6,7,1-defg]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . 240
 

3.113 Benzo[def]cyclopenta[qr]chrysene . . . . . . . . . . . . . . . . . . . . . . . . 242
 

3.114 Cyclopenta[cd]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 244
 

3.115 Indeno[1,7,6,5-cdef]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . 246
 

3.116 Indeno[1,7-ab]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 248
 

3.117 Indeno[1,2,3-cd]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 250
 

3.118 Indeno[1,2,3-cd]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . 252
 

3.119 Phenanthro[10,1,2,3-cdef]fluorene . . . . . . . . . . . . . . . . . . . . . . . . 254
 

3.120 Indeno[6,7,1,2-defg]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . 256
 

3.121 Naphtho[4,5,6-abc]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . 258
 

3.122 Indeno[3,2,1,7-defg]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . 260
 

3.123 Indeno[4,3,2,1-cdef]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . 262
 

3.124 Benzo[ghi]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 264
 

3.125 Dibenzo[def,mno]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 266
 

3.126 Dibenzo[c,g]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 268
 

3.127 Benzo[b]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 270
 

3.128 Benzo[g]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 272
 

3.129 Dibenzo[b,g]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 274
 

3.130 Benzo[c]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 276
 

3.131 Dibenz[a,j]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 278
 

3.132 Pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 280
 

3.133 Benzo[a]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 282
 

3.134 Dibenz[a,h]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 284
 

3.135 Benzo[b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 286
 

3.136 Picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 288
 

3.137 Pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 290
 

3.138 1H-Benzo[ghi]cyclopenta[pqr]perylene . . . . . . . . . . . . . . . . . . . . . 292
 

3.139 9H-Indeno[1,2-e]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 294
 

3.140 7H-Indeno[1,2-a]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 296
 

3.141 1H-Indeno[2,1-a]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 298
 

3.142 8H-Benzo[g]cyclopenta[mno]chysene . . . . . . . . . . . . . . . . . . . . . . 300
 

3.143 4H-Benzo[b]cyclopenta[jkl]triphenylene . . . . . . . . . . . . . . . . . . . . . 302
 

3.144 1H-Benzo[b]cyclopenta[def]triphenylene . . . . . . . . . . . . . . . . . . . . 304
 

3.145 4H-Indeno[7,1,2-ghi]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . 306
 

3.146 1H-Dibenz[bc,l]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . 308
 

3.147 4H-Benzo[c]cyclopenta[mno]chrysene . . . . . . . . . . . . . . . . . . . . . . 310
 

3.148 1H-Cyclopenta[rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . 312
 

3.149 1H-Indeno[2,1,7-qra]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . 314
 

3.150 1H-Dibenz[bc,j]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . 316
 

3.151 5H-Benzo[b]cyclopenta[def]chrysene . . . . . . . . . . . . . . . . . . . . . . 318
 

3.152 1H-Cyclopenta[pqr]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 320
 

3.153 4H-Benzo[b]cyclopenta[mno]chrysene . . . . . . . . . . . . . . . . . . . . . . 322
 

v
 
3.154 6H-Cyclopenta[ghi]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 324
 

3.155 8H-Dibenzo[b,fg]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 326
 

3.156 6H-Naphtho[1,2,3-cd]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . 328
 

3.157 Indeno[5,6,7,1-pqra]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 330
 

3.158 Benz[mno]indeno[5,6,7,1-defg]chrysene . . . . . . . . . . . . . . . . . . . . . 332
 

3.159 Benzo[ghi]cyclopenta[cd]perylene . . . . . . . . . . . . . . . . . . . . . . . . 334
 

3.160 Dibenzo[def,mno]cyclopenta[hi]chrysene . . . . . . . . . . . . . . . . . . . . 336
 

3.161 Benz[mno]indeno[1,7,6,5-cdef]chrysene . . . . . . . . . . . . . . . . . . . . . 338
 

3.162 Acenaphtho[1,2,3-cde]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . 340
 

3.163 Coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 342
 

3.164 Cyclopent[b]indeno[4,5-g]phenanthrene . . . . . . . . . . . . . . . . . . . . . 344
 

3.165 Cyclopent[b]indeno[5,6-g]phenanthrene . . . . . . . . . . . . . . . . . . . . . 346
 

3.166 Dibenzo[c,i]cyclopenta[a]fluorene . . . . . . . . . . . . . . . . . . . . . . . . 348
 

3.167 Dicyclopenta[a,c]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . 350
 

3.168 Cyclopent[i]indeno[5,6-a]anthracene . . . . . . . . . . . . . . . . . . . . . . . 352
 

3.169 Benz[a]indeno[2,1-c]naphthalene . . . . . . . . . . . . . . . . . . . . . . . . 354
 

3.170 Benz[c]indeno[2,1-a]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . 356
 

3.171 Fluoreno[3,4-b]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 358
 

3.172 Fluoreno[4,3-c]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 360
 

3.173 Fluoreno[2,3-a]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 362
 

3.174 Benz[b]indeno[2,1-h]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . 364
 

3.175 Fluoreno[2,1-a]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 366
 

3.176 Pentaleno[1,2-b:4,5-b'

]dinaphthalene . . . . . . . . . . . . . . . . . . . . . . 368
 

3.177 Fluoreno[3,2-b]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 370
 

3.178 Benz[a]indeno[5,6-g]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . 372
 

3.179 as-Indaceno[2,3-a]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . 374
 

3.180 Benz[a]indeno[1,2-c]fluorene . . . . . . . . . . . . . . . . . . . . . . . . . . 376
 

3.181 Fluoreno[4,3,2-de]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . 378
 

3.182 Benz[de]indeno[2,1-b]anthracene . . . . . . . . . . . . . . . . . . . . . . . . 380
 

3.183 Benz[5,6]indeno[2,1-a]phenalene . . . . . . . . . . . . . . . . . . . . . . . . 382
 

3.184 Naphth[1,2-a]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . 384
 

3.185 Indeno[7,1-ab]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 386
 

3.186 Indeno[1,7-ab]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 388
 

3.187 Dibenz[a,k]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . 390
 

3.188 Naphth[2,1-l]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . 392
 

3.189 Naphth[2,1-e]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 394
 

3.190 Naphth[2,1-l]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 396
 

3.191 Benzo[c]cyclopenta[qr]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 398
 

3.192 Dibenz[e,j]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 400
 

3.193 Naphth[1,2-j]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 402
 

3.194 Benzo[c]cyclopenta[hi]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 404
 

3.195 Naphth[2,3-l]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . 406
 

3.196 Cyclopenta[fg]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 408
 

3.197 Cyclopenta[pq]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 410
 

3.198 Benzo[a]cyclopenta[de]naphthacene . . . . . . . . . . . . . . . . . . . . . . . 412
 

vi
 
3.199 Dibenz[e,l]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 414
 

3.200 Naphth[2,1-k]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . 416
 

3.201 Benzo[b]cyclopenta[qr]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 418
 

3.202 Benzo[a]cyclopenta[mn]naphthacene . . . . . . . . . . . . . . . . . . . . . . 420
 

3.203 Benzo[a]cyclopenta[fg]naphthacene . . . . . . . . . . . . . . . . . . . . . . . 422
 

3.204 Naphth[1,2-k]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . 424
 

3.205 Indeno[7,1-bc]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 426
 

3.206 Cyclopenta[de]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 428
 

3.207 Benzo[a]cyclopenta[op]naphthacene . . . . . . . . . . . . . . . . . . . . . . . 430
 

3.208 Benzo[b]cyclopenta[hi]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 432
 

3.209 Cyclopenta[de]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 434
 

3.210 Indeno[1,7-ab]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 436
 

3.211 Benzo[a]cyclopenta[hi]naphthacene . . . . . . . . . . . . . . . . . . . . . . . 438
 

3.212 Indeno[7,1-ab]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 440
 

3.213 Cyclopenta[fg]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 442
 

3.214 Cyclopenta[de]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 444
 

3.215 Naphth[1,2-a]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 446
 

3.216 Dibenz[a,e]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . 448
 

3.217 Dibenzo[j,l]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 450
 

3.218 Dibenz[a,e]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 452
 

3.219 Dibenz[a,l]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 454
 

3.220 Indeno[1,2,3-fg]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . 456
 

3.221 Naphth[2,3-a]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 458
 

3.222 Indeno[1,2,3-de]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . 460
 

3.223 Naphtho[1,2-j]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 462
 

3.224 Naphth[2,1-e]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . 464
 

3.225 Naphth[2,1-a]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 466
 

3.226 Dibenz[a,j]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 468
 

3.227 Indeno[1,2,3-hi]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 470
 

3.228 Naphtho[2,1-b]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . 472
 

3.229 Naphth[2,3-e]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . 474
 

3.230 Naphtho[2,3-j]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 476
 

3.231 Naphth[1,2-e]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . 478
 

3.232 Dibenz[e,k]acephenanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . 480
 

3.233 Naphtho[1,2-k]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . 482
 

3.234 Naphtho[2,1-j]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 484
 

3.235 Naphtho[2,3-k]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . . 486
 

3.236 Dibenzo[def,p]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 488
 

3.237 Benzo[a]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
 

3.238 Naphtho[1,2,3,4-def]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . 492
 

3.239 Dibenzo[de,qr]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . 494
 

3.240 Naphtho[8,1,2-ghi]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . 496
 

3.241 Dibenzo[fg,op]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 498
 

3.242 Benzo[b]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 500
 

3.243 Dibenzo[c,mno]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 502
 

vii
 
3.244 Dibenzo[de,mn]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . 504
 

3.245 Naphtho[2,1,8-qra]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . 506
 

3.246 Benzo[pqr]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 508
 

3.247 Benzo[rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 510
 

3.248 Dibenzo[b,def]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 512
 

3.249 Tetraphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 514
 

3.250 9H-Benz[5,6]indeno[2,1-c]phenanthrene . . . . . . . . . . . . . . . . . . . . . 516
 

3.251 1H-Benz[4,5]indeno[1,2-l]phenanthrene . . . . . . . . . . . . . . . . . . . . . 518
 

3.252 1H-Benz[g]indeno[2,1-a]phenanthrene . . . . . . . . . . . . . . . . . . . . . 520
 

3.253 1H-Indeno[1,2-a]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . 522
 

3.254 9H-Benz[4,5]indeno[2,1-c]phenanthrene . . . . . . . . . . . . . . . . . . . . . 524
 

3.255 5H-Indeno[2,1-a]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 526
 

3.256 7H-Benz[5,6]indeno[1,2-a]phenanthrene . . . . . . . . . . . . . . . . . . . . 528
 

3.257 7H-Benz[5,6]indeno[2,1-a]phenanthrene . . . . . . . . . . . . . . . . . . . . 530
 

3.258 4H-Dibenzo[a,de]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . 532
 

3.259 7H-Benzo[de]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 534
 

3.260 Rubicene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 536
 

3.261 Acenaphtho[1,2-j]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . 538
 

3.262 Acenaphtho[1,2-k]fluoranthene . . . . . . . . . . . . . . . . . . . . . . . . . . 540
 

3.263 Fluoreno[3,2,1,9-defg]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 542
 

3.264 Benz[def]indeno[1,2,3-qr]chrysene . . . . . . . . . . . . . . . . . . . . . . . . 544
 

3.265 Benz[def]indeno[1,2,3-hi]chrysene . . . . . . . . . . . . . . . . . . . . . . . . 546
 

3.266 Indeno[1,2,3-cd]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 548
 

3.267 Dibenzo[a,ghi]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 550
 

3.268 Naphtho[1,2,3,4-ghi]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . 552
 

3.269 Benzo[qr]naphtho[3,2,1,8-defg]chrysene . . . . . . . . . . . . . . . . . . . . . 554
 

3.270 Dibenzo[b,ghi]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 556
 

3.271 Dibenzo[b,pqr]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 558
 

3.272 Naphtho[8,1,2-bcd]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
 

3.273 Naphtho[7,8,1,2,3-pqrst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . 562
 

3.274 Anthra[2,1,9,8-opqra]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . 564
 

3.275 Dibenzo[cd,lm]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 566
 

3.276 Phenanthro[3,4-c]phenanthrene . . . . . . . . . . . . . . . . . . . . . . . . . 568
 

3.277 Dibenzo[g,p]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 570
 

3.278 Naphtho[2,3-g]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 572
 

3.279 Phenanthro[4,3-a]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . 574
 

3.280 Naphtho[1,2-g]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 576
 

3.281 Dibenzo[c,p]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 578
 

3.282 Anthra[1,2-a]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 580
 

3.283 Naphtho[2,1-c]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 582
 

3.284 Benzo[a]naphth[2,1-j]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . 584
 

3.285 Dibenzo[c,g]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 586
 

3.286 Benzo[h]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 588
 

3.287 Dibenzo[a,c]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 590
 

3.288 Naphtho[1,2-b]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 592
 

viii
 
3.289 Dibenzo[b,p]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 594
 

3.290 Naphtho[2,3-c]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
 

3.291 Dibenzo[a,c]tetraphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 598
 

3.292 Benzo[f]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 600
 

3.293 Benzo[s]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 602
 

3.294 Benzo[a]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 604
 

3.295 Naphtho[1,2-a]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . 606
 

3.296 Benzo[a]naphtho[1,2-h]anthracene . . . . . . . . . . . . . . . . . . . . . . . . 608
 

3.297 Benzo[a]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 610
 

3.298 Dibenzo[c,l]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 612
 

3.299 Naphtho[1,2-c]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 614
 

3.300 Naphtho[2,1-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 616
 

3.301 Dibenzo[b,l]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 618
 

3.302 Dibenzo[a,l]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 620
 

3.303 Hexaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 622
 

3.304 Benzo[c]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 624
 

3.305 Dibenzo[a,j]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 626
 

3.306 Benzo[a]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 628
 

3.307 Benzo[b]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 630
 

3.308 Naphtho[2,1-a]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . 632
 

3.309 Naphtho[1,2-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 634
 

3.310 Dibenzo[b,k]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 636
 

3.311 Benzo[c]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 638
 

3.312 Hexacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 640
 

3.313 8H-Tribenzo[a,cd,l]pyrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 642
 

3.314 9H-Naphtho[1,2,3-cd]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . 644
 

3.315 Truxene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 646
 

3.316 Diindeno[1,2,3-cd:1'

,d',3'-jk]pyrene . . . . . . . . . . . . . . . . . . . . . . . 648
 

3.317 Acenaphtho[1,2-k]cyclopenta[cd]fluoranthene . . . . . . . . . . . . . . . . . . 650
 

3.318 Phenanthro[1,10,9,8-opqra]perylene . . . . . . . . . . . . . . . . . . . . . . . 652
 

3.319 Benzo[cd]naphtho[3,2,1,8-pqra]perylene . . . . . . . . . . . . . . . . . . . . 654
 

3.320 Benzo[a]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 656
 

3.321 Phenanthro[5,4,3,2-abcde]perylene . . . . . . . . . . . . . . . . . . . . . . . 658
 

3.322 Benzo[lmn]naphtho[2,1,8-qra]perylene . . . . . . . . . . . . . . . . . . . . . 660
 

3.323 Benzo[pqr]naphtho[8,1,2-bcd]perylene . . . . . . . . . . . . . . . . . . . . . 662
 

3.324 Phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene . . . . . . . . . . . . . . . . . . . 664
 

3.325 peri-Naphthacenonaphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . 666
 

3.326 Fluoreno[9,1-ab]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . . 668
 

3.327 Anthra[1,2-a]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 670
 

3.328 Anthra[2,1-a]aceanthrylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 672
 

3.329 Dibenzo[a,o]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 674
 

3.330 Phenanthro[1,2,3,4-def]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 676
 

3.331 Benzo[fg]naphtho[1,2,3-op]naphthacene . . . . . . . . . . . . . . . . . . . . . 678
 

3.332 Benzo[p]naphtho[1,8,7-ghi]chrysene . . . . . . . . . . . . . . . . . . . . . . . 680
 

3.333 Dibenzo[a,f]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 682
 

ix
 
3.334 Tribenzo[c,g,mno]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 684
 

3.335 Dibenzo[a,n]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 686
 

3.336 Benzo[de]naphtho[3,2,1-mn]naphthacene . . . . . . . . . . . . . . . . . . . . 688
 

3.337 Benzo[mno]naphtho[2,1-c]chrysene . . . . . . . . . . . . . . . . . . . . . . . 690
 

3.338 Benzo[c]naphtho[8,1,2-ghi]chrysene . . . . . . . . . . . . . . . . . . . . . . . 692
 

3.339 Tribenzo[b,def,p]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 694
 

3.340 Phenanthro[9,10,1-qra]naphthacene . . . . . . . . . . . . . . . . . . . . . . . 696
 

3.341 Dibenzo[h,rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 698
 

3.342 Dibenzo[a,j]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 700
 

3.343 Naphtho[2,1,8-fgh]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . 702
 

3.344 Naphtho[1,2-b]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 704
 

3.345 Naphtho[1,2,3,4-rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . 706
 

3.346 Benzo[a]naphtho[8,1,2-cde]naphthacene . . . . . . . . . . . . . . . . . . . . . 708
 

3.347 Dibenzo[f,pqr]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 710
 

3.348 Benzo[b]naphtho[8,1,2-pqr]chrysene . . . . . . . . . . . . . . . . . . . . . . 712
 

3.349 Tribenzo[a,hi,mn]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . 714
 

3.350 Dibenzo[de,uv]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 716
 

3.351 Dibenzo[pq,uv]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 718
 

3.352 Dibenzo[de,uv]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 720
 

3.353 Dibenzo[a,rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 722
 

3.354 Naphtho[2,1,8-uva]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . 724
 

3.355 Dibenzo[de,ij]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 726
 

3.356 Naphtho[2,1,8-def]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 728
 

3.357 Dibenzo[fg,ij]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 730
 

3.358 Dibenzo[de,st]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 732
 

3.359 Naphtho[2,1-b]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 734
 

3.360 Dibenzo[a,pqr]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 736
 

3.361 Dibenzo[fg,qr]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 738
 

3.362 Dibenzo[de,qr]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 740
 

3.363 Dibenzo[de,kl]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 742
 

3.364 Benzo[mno]naphtho[1,2-c]chrysene . . . . . . . . . . . . . . . . . . . . . . . 744
 

3.365 Benzo[a]naphtho[8,1,2-lmn]naphthacene . . . . . . . . . . . . . . . . . . . . 746
 

3.366 Benzo[vwx]hexaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
 

3.367 Benzo[a]naphtho[2,1,8-hij]naphthacene . . . . . . . . . . . . . . . . . . . . . 750
 

3.368 Naphtho[2,1,8-uva]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . 752
 

3.369 Anthra[2,1,9-qra]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . 754
 

3.370 Naphtho[8,1,2-cde]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . 756
 

3.371 Dibenzo[c,pqr]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 758
 

3.372 Dibenzo[c,rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 760
 

3.373 Dibenzo[b,tuv]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 762
 

3.374 1H-Dibenzo[a,de]naphth[2,3-h]anthracene . . . . . . . . . . . . . . . . . . . . 764
 

3.375 4H-Dibenzo[a,de]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . 766
 

3.376 Dicyclopenta[a,j]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 768
 

3.377 Dibenz[e,ghi]indeno[1,2,3,4-pqra]perylene . . . . . . . . . . . . . . . . . . . 770
 

3.378 Dibenzo[mn,qr]fluoreno[2,1,9,8,7-defghi]naphthacene . . . . . . . . . . . . . 772
 

x
 
3.379 Dibenzo[bc,ef]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 774
 

3.380 Naphtho[8,1,2-abc]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . 776
 

3.381 Dibenzo[bc,kl]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
 

3.382 Naphth[1'

,2':5,6]indeno[1,2,3-cd]pyrene . . . . . . . . . . . . . . . . . . . . . 780
 

3.383 Naphth[2'

,1':4,5]indeno[1,2,3-cd]pyrene . . . . . . . . . . . . . . . . . . . . . 782
 

3.384 Tribenzo[a,e,ghi]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 784
 

3.385 Benzo[a]naphtho[2,1,8-cde]perylene . . . . . . . . . . . . . . . . . . . . . . . 786
 

3.386 Dibenzo[c,hi]naphtho[3,2,1,8-mnop]chrysene . . . . . . . . . . . . . . . . . . 788
 

3.387 Benzo[b]naphtho[1,2,3,4-pqr]perylene . . . . . . . . . . . . . . . . . . . . . . 790
 

3.388 Tribenzo[b,e,ghi]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 792
 

3.389 Benzo[h]naphtho[7,8,1,2,3-pqrst]pentaphene . . . . . . . . . . . . . . . . . . 794
 

3.390 Phenanthro[9,10,1,2,3-pqrst]pentaphene . . . . . . . . . . . . . . . . . . . . . 796
 

3.391 Benzo[a]naphtho[2,1,8-lmn]perylene . . . . . . . . . . . . . . . . . . . . . . 798
 

3.392 Tetrabenzo[de,hi,mn,qr]naphthacene . . . . . . . . . . . . . . . . . . . . . . . 800
 

3.393 Anthra[9,1,2-bcd]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 802
 

3.394 Benzo[a]naphtho[8,1,2-klm]perylene . . . . . . . . . . . . . . . . . . . . . . . 804
 

3.395 Dibenzo[de,mn]naphtho[2,1,8-qra]naphthacene . . . . . . . . . . . . . . . . . 806
 

3.396 Tribenzo[a,cd,lm]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
 

3.397 Phenanthro[1,2,3,4-ghi]perylene . . . . . . . . . . . . . . . . . . . . . . . . . 810
 

3.398 Benzo[pqr]naphtho[1,2-b]perylene . . . . . . . . . . . . . . . . . . . . . . . . 812
 

3.399 Benzo[lm]naphtho[1,8-ab]perylene . . . . . . . . . . . . . . . . . . . . . . . 814
 

3.400 Benzo[rst]naphtho[2,1,8-fgh]pentaphene . . . . . . . . . . . . . . . . . . . . . 816
 

3.401 Benzo[a]naphtho[1,2,3,4-ghi]perylene . . . . . . . . . . . . . . . . . . . . . . 818
 

3.402 Benzo[uv]naphtho[2,1,8,7-defg]pentaphene . . . . . . . . . . . . . . . . . . . 820
 

3.403 Tribenzo[a,ghi,k]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 822
 

3.404 Anthra[2,1,9,8-defgh]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . 824
 

3.405 Benzo[ghi]naphtho[2,1-a]perylene . . . . . . . . . . . . . . . . . . . . . . . . 826
 

3.406 Dibenzo[b,qr]naphtho[3,2,1,8-defg]chrysene . . . . . . . . . . . . . . . . . . 828
 

3.407 Anthra[8,9,1,2-cdefg]benzo[a]naphthacene . . . . . . . . . . . . . . . . . . . 830
 

3.408 Benzo[de]naphtho[8,1,2,3-stuv]picene . . . . . . . . . . . . . . . . . . . . . . 832
 

3.409 Benzo[ghi]naphtho[2,1-b]perylene . . . . . . . . . . . . . . . . . . . . . . . . 834
 

3.410 Benzo[uv]naphtho[2,1,8,7-defg]pentacene . . . . . . . . . . . . . . . . . . . . 836
 

3.411 Benzo[pqr]naphtho[2,1,8-def]picene . . . . . . . . . . . . . . . . . . . . . . . 838
 

3.412 Benzo[a]naphtho[7,8,1,2,3-pqrst]pentaphene . . . . . . . . . . . . . . . . . . 840
 

3.413 Benzo[st]naphtho[2,1,8,7-defg]pentacene . . . . . . . . . . . . . . . . . . . . 842
 

3.414 Benzo[qr]naphtho[2,1,8,7-fghi]pentacene . . . . . . . . . . . . . . . . . . . . 844
 

3.415 Benzo[pqr]naphtho[2,1-b]perylene . . . . . . . . . . . . . . . . . . . . . . . . 846
 

3.416 Tribenzo[b,n,pqr]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 848
 

3.417 Benzo[kl]naphtho[2,1,8,7-defg]pentaphene . . . . . . . . . . . . . . . . . . . 850
 

3.418 Benzo[ij]naphtho[2,1,8,7-defg]pentaphene . . . . . . . . . . . . . . . . . . . . 852
 

3.419 Tribenzo[de,ij,rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . 854
 

3.420 Benzo[de]naphtho[2,1,8,7-qrst]pentacene . . . . . . . . . . . . . . . . . . . . 856
 

3.421 Benzo[qr]naphtho[2,1,8,7-defg]pentacene . . . . . . . . . . . . . . . . . . . . 858
 

3.422 Naphtho[3,2,1,8,7-vwxyz]hexaphene . . . . . . . . . . . . . . . . . . . . . . . 860
 

3.423 Pyranthrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
 

xi
 
3.424 Benzo[c]naphtho[7,8,1,2,3-pqrst]pentaphene . . . . . . . . . . . . . . . . . . 864
 

3.425 Phenanthro[2,3,4,5-tuvab]picene . . . . . . . . . . . . . . . . . . . . . . . . . 866
 

3.426 Naphtho[7,8,1,2,3-tuvwx]hexaphene . . . . . . . . . . . . . . . . . . . . . . . 868
 

3.427 Tribenzo[de,kl,rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . 870
 

3.428 Anthra[8,9,1,2-lmnop]benzo[a]naphthacene . . . . . . . . . . . . . . . . . . . 872
 

3.429 Dinaphtho[8,1,2-lmn:2'

,1',8'-qra]naphthacene . . . . . . . . . . . . . . . . . . 874
 

3.430 Anthra[2,1,9,8-stuva]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . 876
 

3.431 Naphthaceno[2,1,12,11-opqra]naphthacene . . . . . . . . . . . . . . . . . . . 878
 

3.432 Benzo[pqr]naphtho[8,1,2-cde]picene . . . . . . . . . . . . . . . . . . . . . . . 880
 

3.433 Benzo[rst]naphtho[8,1,2-cde]pentaphene . . . . . . . . . . . . . . . . . . . . 882
 

3.434 Benzo[c]naphtho[2,1-p]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 884
 

3.435 Benzo[2,1-a:3,4-a'

]dianthracene . . . . . . . . . . . . . . . . . . . . . . . . . 886
 

3.436 Dinaphtho[2,1-c 1'

,2'-g]phenanthrene . . . . . . . . . . . . . . . . . . . . . . 888
 

3.437 Trinaphthylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 890
 

3.438 Anthra[1,2-a]benz[j]anthracene . . . . . . . . . . . . . . . . . . . . . . . . . 892
 

3.439 Naphtho[1,2-h]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 894
 

3.440 Naphtho[2,3-s]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
 

3.441 Phenanthro[3,2-g]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 898
 

3.442 Dinaphth[1,2-a:2'

,1'-j]anthracene . . . . . . . . . . . . . . . . . . . . . . . . 900
 

3.443 Dibenzo[a,h]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 902
 

3.444 Benzo[b]naphtho[2,3-g]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 904
 

3.445 Benzo[b]naphtho[2,1-p]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 906
 

3.446 Phenanthro[9,10-b]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . 908
 

3.447 Tribenzo[b,g,p]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 910
 

3.448 Dibenzo[f,s]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 912
 

3.449 Phenanthro[3,4-c]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 914
 

3.450 Phenanthro[2,3-g]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 916
 

3.451 Dibenzo[a,f]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 918
 

3.452 Anthra[1,2-a]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 920
 

3.453 Naphtho[1,2-a]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
 

3.454 Benzo[b]naphtho[2,1-g]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 924
 

3.455 Phenanthro[2,3-c]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 926
 

3.456 Dibenzo[a,o]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 928
 

3.457 Naphtho[1,2-f]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 930
 

3.458 Phenanthro[3,4-b]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . . . 932
 

3.459 Dibenzo[a,j]plcene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 934
 

3.460 Tribenzo[b,g,l]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 936
 

3.461 Benzo[a]naphtho[2,1-l]naphthacene . . . . . . . . . . . . . . . . . . . . . . . 938
 

3.462 Naphtho[2,3-a]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 940
 

3.463 Naphtho[2,3-a]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 942
 

3.464 Phenanthro[3,4-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 944
 

3.465 Benzo[g]naphtho[2,1-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 946
 

3.466 Dibenzo[f,j]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 948
 

3.467 Dibenzo[c,h]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 950
 

3.468 Dibenzo[a,o]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 952
 

xii
 
3.469 Tribenzo[a,c,j]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 954
 

3.470 Dibenzo[a,c]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 956
 

3.471 Dibenzo[b,f]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 958
 

3.472 Dibenzo[a,c]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 960
 

3.473 Benzo[a]naphtho[1,2-c]naphthacene . . . . . . . . . . . . . . . . . . . . . . . 962
 

3.474 Benzo[p]naphtho[2,1-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 964
 

3.475 Benzo[p]naphtho[1,2-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 966
 

3.476 Benzo[a]hexaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 968
 

3.477 Phenanthro[1,2-a]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . 970
 

3.478 Phenanthro[9,10-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . 972
 

3.479 Tribenzo[b,g,k]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 974
 

3.480 Dinaphth[1,2-a:1'

,2'-h]anthracene . . . . . . . . . . . . . . . . . . . . . . . . 976
 

3.481 Benzo[q]hexaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 978
 

3.482 Benzo[c]naphtho[2,3-l]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 980
 

3.483 Benzo[b]naphtho[2,3-l]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . 982
 

3.484 Dibenzo[b,j]plcene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 984
 

3.485 Naphtho[1,2-a]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
 

3.486 Dibenzo[b,s]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
 

3.487 Naphtho[2,1-a]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . 990
 

3.488 Phenanthro[9,10-a]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . 992
 

3.489 Dibenzo[a,c]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
 

3.490 Dibenzo[c,s]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 996
 

3.491 Dibenzo[a,m]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 998
 

3.492 Naphtho[1,2-b]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1000
 

3.493 Benzo[a]naphtho[1,2-j]naphthacene . . . . . . . . . . . . . . . . . . . . . . .1002
 

3.494 Phenanthro[4,3-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1004
 

3.495 Dibenzo[a,n]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1006
 

3.496 Naphtho[2,1-a]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1008
 

3.497 Naphtho[2,1-c]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1010
 

3.498 Naphtho[2,1-c]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1012
 

3.499 Benzo[l]naphtho[1,2-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . .1014
 

3.500 Benzo[c]naphtho[1,2-l]chrysene . . . . . . . . . . . . . . . . . . . . . . . . .1016
 

3.501 Benzo[l]naphtho[2,1-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . .1018
 

3.502 Heptaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1020
 

3.503 Benzo[p]hexaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1022
 

3.504 Benzo[b]naphtho[1,2-l]chrysene . . . . . . . . . . . . . . . . . . . . . . . . .1024
 

3.505 Benzo[a]naphtho[1,2-l]naphthacene . . . . . . . . . . . . . . . . . . . . . . .1026
 

3.506 Dibenzo[a,n]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1028
 

3.507 Benzo[b]naphtho[2,1-k]chrysene . . . . . . . . . . . . . . . . . . . . . . . . .1030
 

3.508 Phenanthro[2,1-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1032
 

3.509 Phenanthro[3,4-a]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . .1034
 

3.510 Benzo[o]hexaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1036
 

3.511 Benzo[c]hexaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1038
 

3.512 Naphtho[2,3-b]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1040
 

3.513 Dibenzo[b,n]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1042
 

xiii
 
3.514 Dibenzo[a,l]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1044
 

3.515 Naphtho[2,3-c]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1046
 

3.516 Dibenzo[c,m]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1048
 

3.517 Naphtho[1,2-c]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1050
 

3.518 Benzo[a]hexacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1052
 

3.519 Benzo[a]naphtho[2,1-j]naphthacene . . . . . . . . . . . . . . . . . . . . . . .1054
 

3.520 Naphtho[2,1-b]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1056
 

3.521 Dibenzo[b,m]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1058
 

3.522 Anthra[2,1-a]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1060
 

3.523 Benzo[b]naphtho[1,2-k]chrysene . . . . . . . . . . . . . . . . . . . . . . . . .1062
 

3.524 Phenanthro[1,2-b]chrysene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1064
 

3.525 Dibenzo[c,m]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1066
 

3.526 Heptacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1068
 

3.527 Ovalene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1070
 

3.528 Dibenzo[a,ghi]naphtho[2,1,8-cde]perylene . . . . . . . . . . . . . . . . . . .1072
 

3.529 Dibenzo[a,cd]naphtho[8,1,2,3-fghi]perylene . . . . . . . . . . . . . . . . . . .1074
 

3.530 Benzo[e]phenanthro[2,3,4,5-pqrab]perylene . . . . . . . . . . . . . . . . . . .1076
 

3.531 Dinaphtho[1,8-ab:8'

,1',2',3'-fghi]perylene . . . . . . . . . . . . . . . . . . . .1078
 

3.532 Dibenzo[a,ghi]naphtho[2,1,8-lmn]perylene . . . . . . . . . . . . . . . . . . .1080
 

3.533 Dibenzo[a,d]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1082
 

3.534 Benzo[h]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene . . . . . . . . . . . . . .1084
 

3.535 Dinaphtho[2,1,8-fgh:7'

,8',1',2',3'-pqrst]pentaphene . . . . . . . . . . . . . . .1086
 

3.536 Pyreno[5,4,3,2,1-pqrst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . .1088
 

3.537 Dinaphtho[2,1,8-fgh:3'

,2',1',8',7'-rstuv]pentaphene . . . . . . . . . . . . . . .1090
 

3.538 Benzo[e]phenanthro[1,10,9,8-opqra]perylene . . . . . . . . . . . . . . . . . .1092
 

3.539 Benzo[3,4]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene . . . . . . . . . . . . .1094
 

3.540 Anthra[3,2,1,9-pqra]benzo[cd]perylene . . . . . . . . . . . . . . . . . . . . .1096
 

3.541 Dibenzo[a,ghi]naphtho[8,1,2-klm]perylene . . . . . . . . . . . . . . . . . . .1098
 

3.542 Dibenzo[ghi,lm]naphtho[1,8-ab]perylene . . . . . . . . . . . . . . . . . . . .1100
 

3.543 Dibenzo[cd,k]naphtho[3,2,1,8-pqra]perylene . . . . . . . . . . . . . . . . . .1102
 

3.544 Naphtho[1,2-a]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1104
 

3.545 Dibenzo[fg,ij]naphtho[7,8,1,2,3-pqrst]pentaphene . . . . . . . . . . . . . . . .1106
 

3.546 Anthra[2,1,9,8-defgh]benzo[rst]pentaphene . . . . . . . . . . . . . . . . . . .1108
 

3.547 Dibenzo[cd,n]naphtho[3,2,1,8-pqra]perylene . . . . . . . . . . . . . . . . . .1110
 

3.548 Dibenzo[a,g]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1112
 

3.549 Dibenzo[ghi,n]naphtho[8,1,2-bcd]perylene . . . . . . . . . . . . . . . . . . .1114
 

3.550 Benzo[lm]phenanthro[5,4,3-abcd]perylene . . . . . . . . . . . . . . . . . . . .1116
 

3.551 Dibenzo[de,ij]naphtho[7,8,1,2,3-pqrst]pentaphene . . . . . . . . . . . . . . .1118
 

3.552 Anthra[3,2,1,9,8-rstuva]benzo[ij]pentaphene . . . . . . . . . . . . . . . . . .1120
 

3.553 Dibenzo[de,ij]naphtho[3,2,1,8,7-rstuv]pentaphene . . . . . . . . . . . . . . . .1122
 

3.554 Naphtho[2,3-a]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1124
 

3.555 Anthra[2,1,9,8,7-defghi]benzo[st]pentacene . . . . . . . . . . . . . . . . . . .1126
 

3.556 Dibenzo[a,j]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1128
 

3.557 Anthra[2,1,9,8,7-defghi]benzo[uv]pentacene . . . . . . . . . . . . . . . . . . .1130
 

3.558 Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-qrst]pentacene . . . . . . . . . . . . . . . .1132
 

xiv
 
3.559 Dibenzo[ij,rst]naphtho[2,1,8,7-defg]pentaphene . . . . . . . . . . . . . . . . .1134
 

3.560 Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-ijkl]pentaphene . . . . . . . . . . . . . . . .1136
 

3.561 Dibenzo[kl,rst]naphtho[2,1,8,7-defg]pentaphene . . . . . . . . . . . . . . . . .1138
 

3.562 Anthra[2,1,9,8,7-defghi]benzo[op]pentacene . . . . . . . . . . . . . . . . . . .1140
 

3.563 Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-opqr]pentacene . . . . . . . . . . . . . . . .1142
 

3.564 Anthra[7,8,9,1,2,3-rstuvwx]hexaphene . . . . . . . . . . . . . . . . . . . . . .1144
 

3.565 Benzo[def]pyranthrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1146
 

3.566 Phenanthro[2,1,10,9,8,7-tuvwxyz]hexaphene . . . . . . . . . . . . . . . . . . .1148
 

3.567 Dinaphtho[8,1,2-cde:7'

,8',1',2',3'-pqrst]pentaphene . . . . . . . . . . . . . . .1150
 

3.568 Fluorantheno[8,9-b]triphenylene . . . . . . . . . . . . . . . . . . . . . . . . .1152
 

3.569 Benzo[h]naphtho[1,2,3,4-rst]pentaphene . . . . . . . . . . . . . . . . . . . . .1154
 

3.570 Tribenzo[a,f,j]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1156
 

3.571 Tetrabenzo[a,c,hi,mn]naphthacene . . . . . . . . . . . . . . . . . . . . . . . .1158
 

3.572 Anthra[1,2,3,4-rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . . . .1160
 

3.573 Dibenzo[q,vwx]hexaphene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1162
 

3.574 Dibenzo[fg,st]hexacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1164
 

3.575 Naphtho[2,1,8-yza]hexacene . . . . . . . . . . . . . . . . . . . . . . . . . . .1166
 

3.576 Benzo[tuv]naphtho[2,1-b]picene . . . . . . . . . . . . . . . . . . . . . . . . .1168
 

3.577 Benzo[p]naphtho[8,1,2-abc]coronene . . . . . . . . . . . . . . . . . . . . . .1170
 

3.578 Tribenzo[a,ef,no]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1172
 

3.579 Benzo[bc]naphtho[3,2,1-ef]coronene . . . . . . . . . . . . . . . . . . . . . . .1174
 

3.580 Tribenzo[a,ef,hi]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1176
 

3.581 Benzo[g]naphtho[8,1,2-abc]coronene . . . . . . . . . . . . . . . . . . . . . .1178
 

3.582 Benzo[bc]naphtho[1,2,3-ef]coronene . . . . . . . . . . . . . . . . . . . . . . .1180
 

3.583 Tribenzo[a,hi,kl]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1182
 

3.584 Anthra[9,1,2-abc]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1184
 

3.585 Dibenzo[fg,ij]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene . . . . . . . . . . .1186
 

3.586 Perylo[3,2,1,12-pqrab]perylene . . . . . . . . . . . . . . . . . . . . . . . . .1188
 

3.587 Benzo[m]naphtho[8,1,2-abc]coronene . . . . . . . . . . . . . . . . . . . . . .1190
 

3.588 Phenanthro[10,1,2-abc]coronene . . . . . . . . . . . . . . . . . . . . . . . . .1192
 

3.589 Benzo[j]naphtho[8,1,2-abc]coronene . . . . . . . . . . . . . . . . . . . . . . .1194
 

3.590 Benzo[pqr]dinaphtho[8,1,2-bcd:2'

,1',8'-lmn]perylene . . . . . . . . . . . . . .1196
 

3.591 Naphtho[3,2,1,8,7-defgh]pyranthrene . . . . . . . . . . . . . . . . . . . . . .1198
 

3.592 peri-Pentacenopentacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1200
 

3.593 Benzo[a]pyranthrene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1202
 

3.594 Tetrabenzo[a,cd,f,lm]perylene . . . . . . . . . . . . . . . . . . . . . . . . . .1204
 

3.595 Dibenzo[fgh,pqr]trinaphthylene . . . . . . . . . . . . . . . . . . . . . . . . .1206
 

3.596 Tetrabenzo[a,cd,j,lm]perylene . . . . . . . . . . . . . . . . . . . . . . . . . .1208
 

3.597 Dibenzo[fg,ij]naphtho[2,1,8-uva]pentaphene . . . . . . . . . . . . . . . . . . .1210
 

3.598 Dibenzo[j,lm]naphtho[1,8-ab]perylene . . . . . . . . . . . . . . . . . . . . . .1212
 

3.599 Tetrabenzo[de,h,kl,rst]pentaphene . . . . . . . . . . . . . . . . . . . . . . . .1214
 

3.600 Tetrabenzo[de,jk,op,uv]pentacene . . . . . . . . . . . . . . . . . . . . . . . .1216
 

3.601 Tetrabenzo[de,hi,op,st]pentacene . . . . . . . . . . . . . . . . . . . . . . . . .1218
 

3.602 Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene . . . . . . . . . . . . . . . . . .1220
 

3.603 Benzo[rst]phenanthro[1,10,9-cde]pentaphene . . . . . . . . . . . . . . . . . .1222
 

xv
 
3.604 Benzo[rst]phenanthro[10,1,2-cde]pentaphene . . . . . . . . . . . . . . . . . .1224
 

3.605 Anthra[9,1,2-cde]benzo[rst]pentaphene . . . . . . . . . . . . . . . . . . . . .1226
 

3.606 Dinaphtho[2,1,8-jkl:2'

,1',8'-uva]pentacene . . . . . . . . . . . . . . . . . . . .1228
 

3.607 Naphtho[2,1-c:7,8-c'

]diphenanthrene . . . . . . . . . . . . . . . . . . . . . .1230
 

3.608 Phenanthro[2,1-f]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1232
 

3.609 Benzo[j]benzo[2,1-a:3,4-a'

]dianthracene . . . . . . . . . . . . . . . . . . . .1234
 

3.610 Tetrabenzo[a,c,j,l]naphthacene . . . . . . . . . . . . . . . . . . . . . . . . . .1236
 

3.611 Benzo[6,7]phenanthro[4,3-b]chrysene . . . . . . . . . . . . . . . . . . . . . .1238
 

3.612 Dinaphtho[2,1-a:1'

,2'-l]naphthacene . . . . . . . . . . . . . . . . . . . . . . .1240
 

3.613 Benzo[c]naphtho[2,1-m]pentaphene . . . . . . . . . . . . . . . . . . . . . . .1242
 

3.614 Dinaphtho[2,1-a:2'

,1'-j]naphthacene . . . . . . . . . . . . . . . . . . . . . . .1244
 

3.615 Benzo[a]heptacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1246
 

3.616 Dinaphtho[1,2-b:1'

,2'-k]chrysene . . . . . . . . . . . . . . . . . . . . . . . .1248
 

3.617 Octacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1250
 

3.618 Dinaphtho[8,1,2-abc:2'

,1',8'-nop]coronene . . . . . . . . . . . . . . . . . . .1252
 

3.619 Dibenzo[ef,no]naphtho[8,1,2-abc]coronene . . . . . . . . . . . . . . . . . . .1254
 

3.620 Anthra[1,9,8-abcd]benzo[hi]coronene . . . . . . . . . . . . . . . . . . . . . .1256
 

3.621 Tetrabenzo[bc,ef,kl,no]coronene . . . . . . . . . . . . . . . . . . . . . . . . .1258
 

3.622 Benzo[ef]phenaleno[9,1,2-abc]coronene . . . . . . . . . . . . . . . . . . . . .1260
 

3.623 Tetrabenzo[bc,ef,hi,kl]coronene . . . . . . . . . . . . . . . . . . . . . . . . .1262
 

3.624 Dinaphtho[8,1,2-abc:2'

,1',8'-efg]coronene . . . . . . . . . . . . . . . . . . . .1264
 

3.625 Dibenzo[ef,hi]naphtho[8,1,2-abc]coronene . . . . . . . . . . . . . . . . . . .1266
 

3.626 Dibenzo[kl,no]naphtho[8,1,2-abc]coronene . . . . . . . . . . . . . . . . . . .1268
 

3.627 Benz[a]ovalene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1270
 

3.628 Dinaphtho[8,1,2-abc:8'

,1',2'-ghi]coronene . . . . . . . . . . . . . . . . . . . .1272
 

3.629 Dibenzo[hi,kl]naphtho[8,1,2-abc]coronene . . . . . . . . . . . . . . . . . . .1274
 

3.630 Benz[4,10]anthra[1,9,8-abcd]coronene . . . . . . . . . . . . . . . . . . . . . .1276
 

3.631 Pyreno[1,10,9-abc]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . .1278
 

3.632 Dinaphtho[8,1,2-abc:2'

,1',8'-klm]coronene . . . . . . . . . . . . . . . . . . .1280
 

3.633 Pyreno[10,1,2-abc]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . .1282
 

3.634 Benz[d]ovalene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1284
 

3.635 Dinaphtho[8,1,2-abc:2'

,1',8'-hij]coronene . . . . . . . . . . . . . . . . . . . .1286
 

3.636 Dinaphtho[8,1,2-abc:8'

,1',2'-jkl]coronene . . . . . . . . . . . . . . . . . . . .1288
 

3.637 Benzo[qrs]naphtho[3,2,1,8,7-defgh]pyranthrene . . . . . . . . . . . . . . . . .1290
 

3.638 Decayclene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1292
 

3.639 Dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene . . . . . . . . . . . . .1295
 

3.640 Tribenzo[fgh,pqr,za1b1]trinaphthylene . . . . . . . . . . . . . . . . . . . . . .1297
 

3.641 Dibenzo[j,lm]phenanthro[5,4,3-abcd]perylene . . . . . . . . . . . . . . . . . .1299
 

3.642 Tribenzo[jk,qr,uv]naphtho[2,1,8,7-defg]pentacene . . . . . . . . . . . . . . . .1301
 

3.643 Dibenzo[rs,vwx]naphtho[2,1,8,7-klmn]hexaphene . . . . . . . . . . . . . . . .1303
 

3.644 Benzo[rst]pyreno[1,10,9-cde]pentaphene . . . . . . . . . . . . . . . . . . . .1305
 

3.645 Anthra[2,3-a]coronene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1307
 

3.646 Dibenzo[ij,rst]phenanthro[9,10,1,2-defg]pentaphene . . . . . . . . . . . . . .1309
 

3.647 Benzo[rst]dinaphtho[8,1,2-cde:2'

,1',8'-klm]pentaphene . . . . . . . . . . . . .1311
 

3.648 Tetrabenzo[a,f,k,n]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1313
 

xvi
 
3.649 Tetrabenzo[a,e,j,o]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1315
 

3.650 Dinaphtho[3,2,1-fg:3'

,2',1'-qr]pentacene . . . . . . . . . . . . . . . . . . . . .1317
 

3.651 Tetrabenzo[a,f,j,o]perylene . . . . . . . . . . . . . . . . . . . . . . . . . . . .1319
 

3.652 Dibenzo[f,j]naphtho[1,2,3,4-pqr]picene . . . . . . . . . . . . . . . . . . . . .1321
 

3.653 Dinaphtho[1,2,3-fg:3'

,2',1'-qr]pentacene . . . . . . . . . . . . . . . . . . . . .1323
 

3.654 Dinaphtho[1,2-b,2'

,1'-n]perylene . . . . . . . . . . . . . . . . . . . . . . . . .1325
 

3.655 Dinaphtho[3,2,1-fg:1'

,2',3'-ij]pentaphene . . . . . . . . . . . . . . . . . . . .1327
 

3.656 Dinaphtho[1,2,3-fg:1'

,2',3'-qr]pentacene . . . . . . . . . . . . . . . . . . . . .1329
 

3.657 Tetrabenzo[a,c,hi,qr]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . .1331
 

3.658 Dinaphtho[1,8-bc:1'

,8'-mn]picene . . . . . . . . . . . . . . . . . . . . . . . .1333
 

3.659 Pyreno[2,1-b]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1335
 

3.660 Dibenzo[b,tuv]naphtho[2,1-m]picene . . . . . . . . . . . . . . . . . . . . . . .1337
 

3.661 Diphenanthro[3,4-c:4'

,3'-g]phenanthrene . . . . . . . . . . . . . . . . . . . .1339
 

3.662 Tetrabenzo[a,c,l,n]pentacene . . . . . . . . . . . . . . . . . . . . . . . . . . .1341
 

3.663 Dinaphtho[2,3-c:2'

,3'-m]pentaphene . . . . . . . . . . . . . . . . . . . . . . .1343
 

3.664 Chryseno[2,1-b]picene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1345
 

3.665 Nonacene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1347
 

Index 1349
 

Bibliography 1405
 

xvii
 
1. Introduction
 

Polycyclic aromatic hydrocarbons (PAHs) are molecules that exist on earth due to natural and 

man-made causes. They are a significant health concern as many PAH compounds are known to 

be carcinogenic. PAHs are generally thermodynamically stable and hydrophobic and thus have a 

tendency to accumulate in the environment and are difficult to remove. An understanding of various 

chemical properties of PAHs is an important part of gauging their impact on human health. 

The motivation for this special publication comes from the present authors’ interest in the 

chemistry of PAHs and the seminal work of Sander and Wise, previously published as NIST

Special Publication 922: Polycyclic Aromatic Hydrocarbon Structure Index (SP922). 1 This special 

publication cataloged 660 PAH structures and gave dimensional parameters that could be used to 

predict chromatographic retention times. 2 One of the motivations for the present work is the relative 

ease with which estimates of thermochemical properties can be derived from quantum chemical 

calculations. The present authors have recently completed a study of several quantum chemistry 

methods for producing high-quality enthalpies of formation at 298 K for a large number of PAH 

compounds and substituted PAH compounds. 3 In this work, two methods for predicting enthalpies 

of formation at 298 K via a model chemistry (G3//B3LYP and G3(MP2)//B3LYP) were compared to 

results from B3LYP calculations extrapolated to a large basis set limit and to available experimental 

values. In all cases it was found that the calculated values of the enthalpies of formation compared 

favorably to experiment once a systematic correction was applied. This systematic correction was 

based on the composition of the PAH molecule and made use of a group additivity model. Full 

details are available elsewhere.3 The thermodynamic tables presented herein are an expansion of 

1
 
the present authors’ work on predicting enthalpies of formation of PAHs at 298 K. This special
 

publication presents a number of thermodynamic quantities (described below) over a range of 

temperatures. 

In the course of the work on PAH enthalpies of formation, the opportunity arose to disseminate 

the results through a variety of media. One of these is the present special publication. Another 

is a website that is available at http://pah.nist.gov/. The PAH website contains all of the 

information presented in this special publication as well as additional information not appropriate 

for this special publication or information whose presentation is well suited for presentation on a 

computer screen. An example of the former is the inclusion of predicted UV-Visible spectra on the 

website. An example of the latter is the presentation of three-dimensional structures for the PAH 

molecules via a web-based application that allows the structures to be visualized and manipulated 

by the user. It is intended that the website will grow to include more PAH molecules and to include 

more properties. The selection of new PAH molecules and new properties is intended to be driven 

by the end users. Those interested in expanding the web-based database are encouraged to contact 

the authors of the present publication. 

The present special publication largely reproduces and extends the content of the previous 

special publication (SP922). This special publication contains 5 IUPAC Parent Compounds PAHs 

that were not part of SP922, bringing the total number of molecules in the present publication to 665. 

The length/width/breadth parameters (as described in SP922) have been updated based on molecular 

structures optimized at the B3LYP/cc-pVDZ level of theory. These new parameters change very little 

from the previously-published values found in SP922. The present special publication adds a few 

additional compound names, gives CAS number for compounds that were previously unavailable, 

and corrects a very few errors in SP922. 

2
 
2. Calculations 

2.1. Quantum Chemistry Calculations 

All of the structural and thermodynamic property information presented in this special publication 

have been derived from quantum chemistry calculations carried out at the B3LYP/cc-pVDZ level of 

theory using the Gaussian 09 computational chemistry program.4 B3LYP is a density functional 

theory (DFT) method. In particular, B3LYP is a hybrid functional consisting of Becke’s threeparameter exchange functional 5 and the Lee-Yang-Parr 6 correlation functional. The B3LYP method 

has been extensively tested and is routinely used in quantum chemistry calculations. DFT methods 

are known to produced reliable optimized geometries and give good results for a variety of chemical 

properties for many molecules. Nevertheless, accurate estimation of enthalpies of formation is a 

challenging task, and the B3LYP/cc-pVDZ results by themselves cannot produce reliable results. 

Thus, additional corrections have been applied to the results of these calculations to produce highquality results. A full account of the methodologies used to produce enthalpies of formation at 298 

K is given in another publication by the present authors, and the interested reader is directed to this 

publication for additional details. 3 Some aspects of the computation of enthalpies of formation will 

be discussed briefly in the following subsections. 

For the results presented in this special publication, an optimization of the nuclear geometry is 

carried out at the B3LYP/cc-pVDZ level of theory. The moment(s) of inertia (Iα) are calculated using 

this geometry. The nuclear hessian (i.e., the matrix of second derivatives of the total energy with 

respect to the nuclear coordinates) is evaluated at the optimized geometry. Vibrational frequencies 

3
 
(ν) are derived by diagonalizing the mass-weighted matrix of second derivatives (force constants).
 

For a molecular geometry that is a minimum on the potential energy surface (which corresponds to 

an equilibrium geometry appropriate for evaluating thermochemical properties), all 3N − 6 (where 

N is the number of atoms) vibrational frequencies are positive and real-valued. 

2.2. Enthalpies of Formation 

Calculation of the enthalpy of formation from quantities produced as part of a quantum chemistry 

calculation is straightforward and is described in detail elsewhere. 7,8 A brief summary is given here. 

The enthalpy of formation (Δf H◦(T)) as a function of temperature (T) may be derived as the 

difference between a thermodynamic term (H0(T)) and the atomization energy of the molecules 

Δf H◦

(T) = H0(T) − Eatom (2.1) 

The thermodynamic term (H0(T)) is computed as a sum of the differences between the atomic 

enthalpies of formation (Δf H◦ (T)), the molec­ atom,i(T)) and the atomic enthalpy increments (H◦

inc,atom,i

ular enthalpy increment (H◦ (T)), and the molecular zero-point energy (EZPE) inc,molecule

N

N

 H0(T) = Δf H◦

inc,atom,i

(T) + H◦ (2.2) atom,i(T) − H◦

inc,molecule + EZPE 

i=1

where N is the number of atoms in the molecule. The two terms in the summation in the equation 

are experimental values taken from the CODATA tables9 where 

H◦ (T) = H◦ atom(0 K) inc,atom atom(T) − H◦ (2.3) 

The values of the remaining two terms are taken from the DFT calculations. The molecular enthalpy 

increment (H◦ (T)) is expressed as the difference between the enthalpy at temperature T and inc,molecule

4
 
the enthalpy at 0 K 

H◦

inc,molecule(T) = H◦molecule(0 K) (2.4) molecule(T) − H◦

The calculation of the molecular enthalpy will be discussed in the following section. The ZPE is 

calculated from the vibrational frequencies as 

3

N

N−6 1

EZPE = νi (2.5) 2 

i=1 

The atomization energy is evaluated as the difference between the sum of the energies of the 

individual atoms (Ei) and the total energy of the molecule (Etot) 

N

N

Eatom = Ei − Etot (2.6) 

i=1 

Values for the atomic energies of the atoms (Ei) and for the total energy of the molecule (Etot) are 

computed using quantum chemistry. 

2.3. Empirical Corrections to Calculations 

As mentioned above, the B3LYP/cc-pVDZ calculations by themselves are not sufficiently accurate 

to produce reliable estimates of the enthalpies of formation. The strategy that has been adopted is to 

apply corrections to the quantum chemistry results. There are two such corrections: an extrapolation 

of the total energy and a correction based on a group additivity scheme. Thus, the corrected enthalpy 

of formation may be written 

Δf H◦ = Δf H◦ (2.7) corr calc + Ecorr 

where it is understood that Δf H◦ is calculated using the extrapolated B3LYP total energy and Ecorr calc 

is a correction based on a group additivity scheme. The corrections are described below. 

5
 
2.3.1. Extrapolation of the Total Energy 

One of the significant shortcomings identified in the B3LYP/cc-pVDZ calculations was the use 

of a relatively small basis set (cc-pVDZ). The choice of basis set was largely determined by the 

desire to permit determination of accurate optimized geometries and calculation of the vibrational 

frequencies at a modest computational cost, even for larger molecules. The cc-pVDZ basis set 

achieves these goals quite well, at the expense of some of the total energy. In order to recover some 

of the total energy, a basis set extrapolation scheme due to Truhlar is employed. 10 In this method, it 

is recognized that the total energy can be partitioned and each part can be extrapolated to a large 

basis set limit. In the present case, the B3LYP total energy (Etot) is partitioned into contributions 

from the exchange functional (B3) and the correlation functional(LYP) 

EB3LYP = EB3 + ELYP 

tot (2.8) 

where it is understood that the term EB3 contains all parts of the total energy except the correlation 

energy, i.e., the nuclear-nuclear repulsion and kinetic energy terms are combined into the exchange 

energy term. Assuming that each of these terms approaches its large basis set limit value (E∞) via a 

power law functional dependence, the extrapolated energy may be written 

∞ + AλX−α EX 

λ = Eλ (2.9) 

where λ represents either the B3 or LYP terms, X is an integer related to the basis set (e.g., X = 2 

for the cc-pVDZ basis, X = 3 for the cc-pVTZ basis set), and α is a parameter that may be adjusted 

to produce an optimal fit to the data. 

To use the extrapolation scheme described above, single point energy calculations were carried 

out at the B3LYP/cc-pVTZ (X = 3) level of theory at the B3LYP/cc-pVDZ (X = 2) optimized 

6
 
geometry. The extrapolated B3LYP total energy is then written
 

3αEB3 − 2αEB3 3βELYP − 2βELYP 

EB3LYP 3 2 3 2 

extrap = + (2.10) 3α − 2α 3β − 2β

where the superscripts B3 and LYP represent the contributions from the B3 exchange and LYP 

correlation functionals, the subscripts 2 and 3 represent the cc-pVDZ and cc-pVTZ basis sets, 

respectively, and α and β are adjustable parameters. 

In order to optimize the value of the parameters α and β, single point energy calculations at the 

B3LYP/cc-pV6Z level of theory at the optimized B3LYP/cc-pVDZ geometry were carried out for 

16 small PAHs. These values were used to obtain optimize parameters for the extrapolation to the 

large basis set limit using a Levenberg-Marquardt optimization algorithm.11,12 

2.3.2. Corrections Based on Group Additivity 

The group additivity scheme employed in the present work uses atom-centered groups and is based 

on the work of Benson and coworkers.13,14 In order to describe the PAH molecules in this special 

publication in terms of atom-centered groups, nine unique groups are required. These are denoted 

CH2, CH2d, CCH, CdH, CdC, CbH, Cb, Cf, and Cp, and their descriptions are given in Table 2.1. 

In order to clearly illustrate these groups, their labels are superimposed on several molecules, shown 

in Figure 2.1. 

The correction to the enthalpy of formation is written as a sum of the product of counts of base 

groups (denoted by their base group names) and a corresponding coefficient ( f(x), where x is a base 

group name) 

Ecorr = nCH2 f(CH2) + nCH2d f(CH2d) + nCCH f(CCH) + nCdH f(CdH) + nCdC f(CdC) 

+ (nCbH − 6) f(CbH) + nCb f(Cb) + nCf f(Cf) + nCp f(Cp) (2.11) 

It was found during parameter optimization that subtracting 6 from the number of CbH groups 

7
 
CH2 sp3 methylene group, –CH2–
 

CH2d sp3 methylene group adjacent to sp2 group, –CH2–C=
 

CCH sp3 methylidyne group, –CH<
 

CdH sp2 alkene group bonded to a single sp3 group, −CH=
 

CdC sp2 isoalkene group bonded to two sp3 groups, >C=
 

CbH aromatic carbon terminated by hydrogen
 

Cb aromatic carbon terminated by carbon
 

Cf fused aromatic carbon connected to one Cf or Cp group
 

Cp pericondensed aromatic carbon (interior) connected to two
 

Cf or Cp groups 

CH3 terminal methyl group, –CH3 

CCC methanetetrayl group, >C<

CdH2 terminal methylene group, =CH2 

CtH terminal triple-bonded terminal carbon, ≡CH 

Ct triple-bonded carbon, ≡C−

Table 2.1: Base group names and descriptions used in group-based error correction scheme used in 

the B3LYP-based scheme. 

CbH

Cb

Cf Cp

1methylpyrene

CH2

CH2d

CdH2 CCH

CdH

Figure 2.1: Atom-centered groups needed for describing PAH molecules included in this special 

1ethenyl2methyltetralin

publication. 1-methylpyrene and 2-methyl-1-vinyl-1,2,3,4-tetrahydronaphthalene are depicted with 

group identifiers indicated. 

8
 
(as reflected in the equation above) significantly improved the overall results (in the sense that the
 

fitting error was reduced). However, this has the drawback that no correction is applied to benzene. 

Fitting was performed by minimizing the least squares difference between calculated and 

experimental values of the enthalpy of formation. Due to the relatively small number of PAHs 

for which an experimental determination of the enthalpy of formation was available, hydrocarbonsubstituted PAHs with experimental enthalpies of formation were added to the fitting set. An 

additional five base groups (CH3, CCC, CdH2, CtH, Ct) whose descriptions are given in Table 

2.1 were included to represent the added molecules. After correction, it was found that the 

mean unsigned deviation and the root mean squared deviation of the calculated results from the 

experimental data were 5.0 kJ/mol and 6.4 kJ/mol, respectively. 

2.3.3. Additional Corrections to the Enthalpy of Formation 

All enthalpies of formation in the tables are based on our extrapolated and empirically corrected 

B3LYP calculations, except for a number of PAHs where reliable experimentally-derived enthalpies 

of formation are available. These values, reported uncertainties, and references are give in Table 

2.2. In cases where an experimental determination of the enthalpy of formation is available, the 

computed value of the enthalpy of formation in the table is corrected to the experimental value such 

that the value of the enthalpy of formation is correct at 298.15 K and is linearly adjusted at all other 

temperatures based on the difference between the computed and experimental values at 298.15 K. 

This is summarized in the following equation 

Δf H◦

(T) = Δf Hcalc

◦ (T) − [Δf Hcalc◦ (298.15 K) − Δf H◦ (298.15 K)] expt (2.12) 

In addition to employing experimentally-derived enthalpies of formation, where available, we 

compared our computed entropies S ◦(300 K), heat capacities C◦

p(300K to 1500 K), and enthalpies 

H(1500 K) − H(0 K) to available values in the literature for about 25 molecules. In general, the 

comparisons were in good agreement with the differences for entropies, heat capacities, and 

9
 
enthalpies on the order of less than 2 J/mol/K, 2 J/mol/K, and 1.5 kJ/mol, respectively. For 

several molecules, however, there was substantial disagreement between our computed values 

and those found in the TRC Thermodynamics Tables15 and in the TRC Web Thermo Tables 

(WTT)16.The differences in entropies were as much as (20 to 40) J/mol/K in entropy at 300 K, 

with corresponding differences in heat capacities. The molecules with significant differences were 

biphenylene, benzo[c]phenanthrene, chrysene, triphenylene, perylene, azulene, and coronene. For 

chrysene, triphenylene, perylene, and coronene there were substantial differences between the 

printed TRC Tables and the online WTT versions which we determined were results of employing 

Wilhoit polynomials in the WTT to estimate the heat capacities. Those values in the printed 

TRC Tables were computed using statistical mechanics using estimated force constants from 

phenanthrene for the vibrational modes. They are in better agreement with our values – however, 

there are still differences on the order of (4 to 8) J/mol/K for entropies at 300 K. We believe 

our computed thermodynamic functions are correct since we are employing directly computed 

vibrational frequencies in the statistical mechanics calculations – rather than using estimation 

methods. An extended comparison of the JANAF table for C2H4 to our computed values (not 

included in this special publication) shows that the only significant errors are for the enthalpy of 

formation and for the entropy. The mean unsigned deviation in the enthalpy of formation using 

the correction scheme described above is 5 kJ/mol.3 The deviation in the entropy from the JANAF 

value at 298 K was approximately 7 J/mol K. This deviation increases the discrepancy between the 

JANAF Table values of the Gibbs free energy and Gibbs energy of formation versus the computed 

result as a function of increasing temperature (as might be expected). Correcting the value of the 

entropy at 298 K and applying this same correction over the entire temperature range led to values 

in excellent agreement with the values published in the JANAF Tables. 

10
 
Formula Name Δf H◦(295.15 K) Uncertainty Reference 

C6H6 Benzene 82.9 0.9 [17] 

C9H8 Indene 161.2 2.3 [17] 

C Naphthalene 150.6 1.6 [17] 10H8 

C Acenaphthene 156.8 3.1 [17] 12H10 

C Acenaphthylene 263.2 3.7 [17] 12H8 

C Biphenylene 417.2 1.9 [17] 12H8 

C Fluorene 179.4 3. [18] 13H10 

C Anthracene 230.9 3.7 [17] 14H10 

C Phenanthrene 201.4 3.5 [17] 14H10 

C Fluoranthene 282.4 2.8 [19] 16H10 

C Pyrene 225.5 4.3 [17] 16H10 

C Benz[a]anthracene 290.3 6. [17] 18H12 

C Benzo[c]phenanthrene 295.3 9.1 [17] 18H12 

C Chrysene 268.5 2.8 [17] 18H12 

C Triphenylene 270.1 3.1 [17] 18H12 

C Benzo[a]pyrene 296.9 5.5 [17] 20H12 

C Perylene 319.4 2.2 [20] 20H12 

C Coronene 294.9 11.1 [17] 24H12 

Table 2.2: Experimental values and uncertainties (typically 2σ) of the enthalpy of formation 

(Δf H◦(298.15 K), kJ/mol) used to correct computed values in the tables. Please see the original 

reference for more information. 

11
 
Quantity Value Description 

mH 1.00794 u mass of hydrogen atom 

mC 12.0107 u mass of carbon atom 

R 8.314 472 J/mol K molar gas constant 

h 6.626 069 57 × 10−34 J s Planck constant 

k 1.380 6488 × 10−23 J/K Boltzmann constant 

Table 2.3: Values of masses and constants used to compute table entries.
 

2.4. Thermodynamic Tables 

The format of the data presented mimics the format of the NIST-JANAF tables[21] as closely as 

possible. Thermodynamic properties of the PAH molecules were computed using the machinery 

of statistical mechanics via quantities derived from the DFT calculation. The quantities of interest 

are the heat capacity at constant pressure (Cp), the entropy (S ) and an enthalpy-like derived term 

(described below), the enthalpy increment (H◦(T) − H◦(Tr) where Tr = 298.15 K, the enthalpy 

of formation (Δf H◦, defined above), the Gibbs energy of formation, and the logarithm of the 

equilibrium constant of formation. 

A number of these quantities are computed as sums of electronic, vibrational, rotational, and 

translational terms as indicated below. The formulae given in the following sections may be found 

in many textbooks on Statistical Mechanics (e.g., the book by McQuarrie[22]). The NIST-JANAF 

tables[21] contain a useful summary of many of the formulae needed to compute the quantities of 

interest. 

The values of the various masses and constants used in the calculations are provided in Table 

2.3. 

12
 
2.4.1. Heat Capacity at Constant Pressure 

The heat capacity at constant pressure is expressed as a sum of vibrational, rotational, and translational contributions (the electronic contribution is zero) 

C◦

p(T) = C◦

p,vib(T) + C◦

p,rot + C◦p,trans (2.13) 

where 

3

N

N−6 

νi

2enβνi

C◦

p,vib(T) = Rn2

β2 

 

enβνi 2 (2.14) − 1 i=1 

and R is the molar gas constant, n = h/2π, h is Planck’s constant, β = 1/kT, and k is Boltzmann’s 

constant. The rotational contribution is 

C◦ = 3

R (2.15) p,rot 2

and the translational contribution is 

C◦ = 5

R (2.16) p,trans 2

2.4.2. Entropy 

The entropy is defined as a sum of electronic, vibrational, rotational, and translational terms 

S ◦

(T) = S ◦ (T) + S ◦ (T) (2.17) vib(T) + S ◦

elec + S trans ◦ rot

where 

S ◦ (2.18) elec = R ln qelec 

 3

N

N−6 

 S ◦ nβνi − nβνi ln 1 − e (2.19) vib(T) = R

enβνi − 1

i=1

 

S ◦ (T) = R

3 (2.20) rot + ln qrot(T) 2 

13
 
 

 

S ◦ (T) = R

5 (2.21) trans + ln qtrans(T) 2 

where the electronic partition function (qelec) is taken to be equal to the spin multiplicity of the 

molecule (in the absence of information about electronically excited states), the rotational partition 

function(qrot) is 

 1/2 1 8π2kT

qrot(T) = π IAIBIC (2.22)

σ h2

for a nonlinear polyatomic molecule, where σ is a symmetry number and IA, IB, and IC are the 

principal moments of intertia. The translational partition function (qtrans) is 

 3/2 MkT

qtrans(T) = kT (2.23) h

where M is the molecular mass. An additional entropy-like term is reported in the tables. It is 

computed as 

− G◦(T) − H◦(Tr) 

T (2.24) 

where Tr = 298.15 K. 

2.4.3. Enthalpy 

The molecular enthalpy is computed as a sum of vibrational, rotational, and translational terms 

H◦

(T) = H◦ rot(T) + H◦ (T) (2.25) vib(T) + H◦ trans

where the vibrational contribution is defined 

3

N

N−6 nβνi H◦

vib(T) = EZPE + RT (2.26)

enβνi − 1

i=1 

the rotation contribution is defined 

3

H◦

rot(T) = RT (2.27) 2

14
 
and the translational contribution is defined 

H◦ (T) = 5

RT (2.28) trans 2

In the tables, the enthalpy is reported as an enthalpy increment (H◦(T) − H◦(Tr)) from a reference 

temperature (Tr = 298.15 K). 

2.4.4. Gibbs Energy of Formation 

The Gibbs energy of formation is computed from the enthalpy of formation and entropy of the 

molecule using 

ΔfG◦

(T) = Δf H◦(T) − TΔS ◦ (2.29) 

2.4.5. Equilibrium Constant of Formation 

The equilibrium constant of formation (Kf) is related to the Gibbs energy of formation via 

ΔfG◦

(T) = −RT ln Kf (2.30) 

The entry given in the tables is the logarithm (i.e., common or base 10) of the equilibrium constant 

of formation, which is found from the relation 

ΔfG◦(T) log Kf = − (2.31) 2.3026 RT

15
 
16
 
3. Tables 

Tables of thermodynamic properties, the raison d’ˆetre for this special publication, are given for 665 

polycyclic aromatic hydrocarbons on the following pages. The various properties that are tabulated 

and the means of their calculation have been described in the previous section. Presentation of the 

data is made in a 2-page format. 

On the first of these two pages, several pieces of descriptive data are given including the name 

and any alternate names (if available) of the PAH, the chemical formula and molecular mass of the 

PAH, and the CAS registry number. A 2-dimensional structural depiction of the molecule is also 

given on this page. This structural representation is a “stick diagram” with implicit hydrogen atoms. 

The location of the hydrogen atoms is readily deduced from the structural drawing and the molecular 

formula. The last items on the first page are measurements of the length, width, and breadth of the 

molecule when confined to a minimal bounding box. These parameters are important in estimating 

chromatographic retention times and were included in the original Special Publication (SP922) of 

Sander and Wise.[1] The parameters included in the present publication have been updated based on 

the optimized B3LYP geometries (see the full paper[3] for more details). 

The second data page consists entirely of a table of thermodynamic properties given as a function 

of temperature, with temperature ranging from 0 K to 5000 K. The format of this table has been 

designed to mimic the layout of a table in the NIST-JANAF Tables.[21] 

17
 
3.1. Benzene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

[6] Annulene 

Benzine 

Benzol 

Cyclohexatriene 

Phene 

C6H6 

78.112 g/mol 

71-43-2 

D6h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

7.372 Å 

6.706 Å 

3.884 Å 

1.099 

Cartesian coordinates:

C

C

C

C

-0.6224

0.7661

1.3886

0.6224

-1.2440

-1.1611

0.0830

1.2440

0.0000

0.0000

0.0000

0.0000

C

C

H

H

-0.7661

-1.3886

-1.1126

1.3692

1.1611

-0.0829

-2.2229

-2.0747

0.0000

0.0000

0.0000

0.0000

H

H

H

H

2.4814

1.1125

-1.3694

-2.4813

0.1481

2.2230

2.0746

-0.1483

0.0000

0.0000

0.0000

0.0000

18
 
Table 3.1: Table of thermodynamic data as a function of temperature for Benzene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −14.321 85.038 85.038 ∞

100 35.309 213.922 323.537 −10.962 94.288 103.686 −54.159 

200 53.599 243.018 276.321 −6.660 88.552 115.293 −30.111 

250 67.921 256.476 271.003 −3.632 85.616 122.318 −25.556 

298.15 83.019 269.722 269.722 0.000 82.900 129.637 −22.711 

300 83.606 270.237 269.723 0.154 82.799 129.928 −22.622 

350 99.272 284.308 270.799 4.728 80.200 137.992 −20.594 

400 114.065 298.543 273.376 10.067 77.856 146.409 −19.119 

450 127.590 312.772 276.964 16.114 75.752 155.106 −18.004 

500 139.754 326.856 281.251 22.803 73.867 164.030 −17.136 

600 160.344 354.227 291.150 37.846 70.655 182.377 −15.877 

700 176.904 380.232 302.035 54.737 68.094 201.209 −15.014 

800 190.467 404.768 313.359 73.127 66.099 220.365 −14.388 

900 201.767 427.874 324.812 92.756 64.596 239.740 −13.914 

1000 211.300 449.639 336.217 113.422 63.512 259.263 −13.542 

1100 219.409 470.169 347.470 134.968 62.777 278.878 −13.243 

1200 226.347 489.565 358.511 157.265 62.334 298.543 −12.995 

1300 232.313 507.924 369.304 180.205 62.117 318.238 −12.787 

1400 237.463 525.333 379.833 203.700 62.080 337.944 −12.609 

1500 241.926 541.872 390.089 227.675 62.187 357.648 −12.454 

1600 245.809 557.613 400.071 252.066 62.395 377.338 −12.319 

1700 249.201 572.619 409.783 276.820 62.675 397.006 −12.198 

1800 252.174 586.949 419.231 301.892 63.003 416.673 −12.091 

1900 254.791 600.655 428.421 327.243 63.364 436.309 −11.995 

2000 257.103 613.784 437.363 352.840 63.737 455.930 −11.907 

2100 259.153 626.378 446.066 378.655 64.100 475.529 −11.828 

2200 260.977 638.477 454.539 404.664 64.450 495.115 −11.755 

2300 262.605 650.115 462.791 430.844 64.779 514.681 −11.689 

2400 264.064 661.322 470.831 457.179 65.071 534.225 −11.627 

2500 265.375 672.129 478.668 483.652 65.324 553.784 −11.570 

2600 266.556 682.561 486.311 510.250 65.528 573.306 −11.518 

2700 267.625 692.641 493.767 536.959 65.681 592.835 −11.469 

2800 268.594 702.392 501.045 563.771 65.778 612.370 −11.424 

2900 269.474 711.832 508.151 590.675 65.808 631.887 −11.381 

3000 270.277 720.982 515.094 617.663 65.781 651.409 −11.342 

3100 271.010 729.856 521.879 644.728 65.678 670.918 −11.305 

3200 271.682 738.471 528.514 671.863 65.507 690.447 −11.270 

3300 272.299 746.841 535.004 699.063 65.263 709.991 −11.238 

3400 272.866 754.978 541.354 726.322 64.940 729.526 −11.208 

3500 273.389 762.896 547.572 753.635 64.536 749.067 −11.179 

3600 273.872 770.604 553.660 780.998 64.056 768.636 −11.152 

3700 274.319 778.114 559.626 808.408 63.494 788.231 −11.128 

3800 274.733 785.435 565.472 835.861 62.840 807.821 −11.104 

3900 275.118 792.577 571.204 863.353 62.105 827.423 −11.082 

4000 275.476 799.547 576.826 890.883 61.285 847.075 −11.061 

4100 275.809 806.353 582.341 918.448 60.371 866.730 −11.042 

4200 276.120 813.003 587.754 946.044 59.368 886.407 −11.024 

4300 276.411 819.504 593.069 973.671 58.273 906.088 −11.007 

4400 276.683 825.862 598.287 1001.326 57.089 925.818 −10.991 

4500 276.938 832.082 603.414 1029.007 55.817 945.592 −10.976 

4600 277.178 838.172 608.451 1056.713 54.447 965.391 −10.962 

4700 277.403 844.135 613.403 1084.442 52.980 985.196 −10.949 

4800 277.614 849.978 618.271 1112.193 51.430 1005.057 −10.937 

4900 277.813 855.704 623.058 1139.965 49.778 1024.922 −10.926 

5000 278.001 861.318 627.767 1167.755 48.045 1044.868 −10.915 

19
 
3.2. Pentalene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C8H6 

102.133 g/mol 

250-25-9 

D2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

8.883 Å 

6.791 Å 

3.882 Å 

1.308 

Cartesian coordinates:

C

C

C

C

C

-1.3859

-2.1548

-1.2982

-0.0141

1.3859

1.1770

0.0571

-1.1589

-0.7466

-1.1770

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

H

H

2.1548

1.2981

0.0141

-3.2414

-1.7099

-0.0571

1.1588

0.7466

0.0052

2.2150

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

-1.6938

1.6938

3.2414

1.7103

-2.1719

2.1719

-0.0053

-2.2148

0.0000

0.0000

0.0000

0.0000

20
 
Table 3.2: Table of thermodynamic data as a function of temperature for Pentalene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −17.895 390.740 390.740 ∞

100 42.769 237.197 379.818 −14.262 400.810 408.070 −213.149 

200 70.242 274.136 318.024 −8.778 395.604 417.355 −109.000 

250 89.673 291.862 311.013 −4.788 393.038 423.091 −88.398 

298.15 109.172 309.325 309.325 0.000 390.740 429.092 −75.174 

300 109.914 310.003 309.327 0.203 390.655 429.330 −74.751 

350 129.359 328.423 310.738 6.190 388.528 435.949 −65.060 

400 147.203 346.882 314.103 13.112 386.662 442.850 −57.829 

450 163.177 365.160 318.763 20.879 385.023 449.974 −52.231 

500 177.313 383.100 324.303 29.399 383.572 457.276 −47.770 

600 200.808 417.593 337.005 48.353 381.116 472.257 −41.113 

700 219.339 449.993 350.857 69.395 379.160 487.610 −36.385 

800 234.289 480.291 365.164 92.102 377.640 503.208 −32.855 

900 246.603 508.620 379.547 116.165 376.501 518.972 −30.120 

1000 256.901 535.151 393.795 141.355 375.695 534.849 −27.937 

1100 265.605 560.055 407.789 167.492 375.163 550.794 −26.155 

1200 273.018 583.492 421.464 194.433 374.862 566.773 −24.670 

1300 279.371 605.603 434.787 222.061 374.735 582.773 −23.416 

1400 284.841 626.511 447.741 250.278 374.740 598.779 −22.340 

1500 289.573 646.329 460.326 279.004 374.850 614.780 −21.408 

1600 293.684 665.151 472.544 308.172 375.025 630.770 −20.592 

1700 297.271 683.066 484.405 337.724 375.239 646.739 −19.871 

1800 300.413 700.148 495.920 367.611 375.468 662.715 −19.231 

1900 303.176 716.467 507.101 397.794 375.702 678.662 −18.657 

2000 305.617 732.081 517.963 428.236 375.923 694.605 −18.141 

2100 307.779 747.045 528.518 458.908 376.105 710.533 −17.673 

2200 309.703 761.408 538.779 489.784 376.247 726.456 −17.248 

2300 311.420 775.214 548.761 520.841 376.348 742.371 −16.859 

2400 312.958 788.501 558.475 552.062 376.385 758.269 −16.503 

2500 314.339 801.305 567.934 583.428 376.362 774.202 −16.176 

2600 315.585 813.658 577.149 614.925 376.265 790.101 −15.873 

2700 316.711 825.590 586.130 646.541 376.097 806.026 −15.593 

2800 317.731 837.127 594.890 678.264 375.848 821.968 −15.334 

2900 318.659 848.293 603.436 710.084 375.511 837.902 −15.092 

3000 319.505 859.110 611.779 741.993 375.097 853.857 −14.867 

3100 320.277 869.599 619.928 773.982 374.582 869.806 −14.656 

3200 320.985 879.779 627.890 806.046 373.980 885.794 −14.459 

3300 321.635 889.667 635.673 838.178 373.283 901.813 −14.274 

3400 322.232 899.277 643.286 870.371 372.485 917.830 −14.100 

3500 322.783 908.626 650.734 902.622 371.585 933.867 −13.937 

3600 323.291 917.726 658.025 934.926 370.590 949.955 −13.783 

3700 323.762 926.591 665.164 967.279 369.491 966.080 −13.638 

3800 324.198 935.231 672.158 999.678 368.278 982.215 −13.501 

3900 324.604 943.657 679.012 1032.118 366.966 998.371 −13.371 

4000 324.980 951.880 685.731 1064.597 365.547 1014.602 −13.249 

4100 325.332 959.909 692.321 1097.113 364.012 1030.847 −13.133 

4200 325.659 967.753 698.786 1129.663 362.369 1047.129 −13.023 

4300 325.966 975.420 705.130 1162.244 360.612 1063.423 −12.918 

4400 326.252 982.917 711.359 1194.855 358.746 1079.789 −12.818 

4500 326.521 990.251 717.475 1227.494 356.774 1096.216 −12.724 

4600 326.773 997.431 723.483 1260.159 354.681 1112.688 −12.635 

4700 327.010 1004.461 729.387 1292.848 352.470 1129.173 −12.549 

4800 327.232 1011.348 735.190 1325.560 350.157 1145.738 −12.468 

4900 327.442 1018.098 740.895 1358.294 347.719 1162.312 −12.390 

5000 327.640 1024.715 746.505 1391.048 345.184 1178.995 −12.317 

21
 
3.3. Indene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1H-Indene 

C9H8 

116.160 g/mol 

95-13-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

9.156 Å 

7.306 Å 

4.173 Å 

1.253 

Cartesian coordinates:

C

C

C

C

C

C

2.1798

2.1323

0.9130

1.0091

-0.2024

-0.2512

-0.6160

0.7751

1.4535

-1.3771

-0.7110

0.7025

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

H

H

H

-1.6562

-2.4376

-1.6048

3.1502

3.0660

0.8753

1.1134

0.0122

-1.2432

-1.1232

1.3470

2.5468

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

1.0505

-1.9739

-3.5253

-1.8103

-1.8103

-2.4704

2.1546

-0.0222

-1.8673

-1.8673

0.0000

0.0000

0.0000

0.8888

-0.8888

22
 
Table 3.3: Table of thermodynamic data as a function of temperature for Indene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −19.859 166.663 166.663 ∞

100 45.849 254.805 416.526 −16.172 175.819 191.486 −100.020 

200 80.009 296.116 346.208 −10.018 168.263 210.117 −54.876 

250 102.302 316.323 338.202 −5.470 164.563 221.009 −46.176 

298.15 124.940 336.273 336.273 0.000 161.200 232.192 −40.678 

300 125.810 337.049 336.276 0.232 161.076 232.632 −40.504 

350 148.860 358.188 337.892 7.103 157.912 244.814 −36.536 

400 170.411 379.492 341.760 15.093 155.106 257.421 −33.615 

450 190.005 400.715 347.134 24.112 152.629 270.361 −31.382 

500 207.564 421.660 353.542 34.059 150.446 283.569 −29.624 

600 237.163 462.223 368.303 56.352 146.821 310.550 −27.035 

700 260.843 500.626 384.490 81.295 144.055 338.071 −25.227 

800 280.127 536.757 401.289 108.375 142.034 365.929 −23.892 

900 296.098 570.702 418.246 137.210 140.658 394.000 −22.867 

1000 309.493 602.612 435.104 167.509 139.834 422.198 −22.053 

1100 320.827 632.656 451.711 199.040 139.463 450.459 −21.390 

1200 330.481 660.997 467.982 231.618 139.470 478.731 −20.838 

1300 338.747 687.784 483.869 265.090 139.767 506.993 −20.371 

1400 345.858 713.155 499.348 299.329 140.290 535.226 −19.969 

1500 352.003 737.231 514.412 334.229 140.992 563.415 −19.619 

1600 357.336 760.123 529.059 369.703 141.817 591.549 −19.312 

1700 361.984 781.929 543.298 405.674 142.724 619.619 −19.038 

1800 366.051 802.737 557.137 442.080 143.681 647.659 −18.794 

1900 369.624 822.626 570.591 478.868 144.670 675.626 −18.574 

2000 372.777 841.668 583.672 515.991 145.662 703.549 −18.374 

2100 375.568 859.924 596.395 553.411 146.627 731.418 −18.193 

2200 378.050 877.454 608.775 591.094 147.561 759.245 −18.026 

2300 380.263 894.309 620.825 629.012 148.458 787.026 −17.874 

2400 382.244 910.535 632.561 667.139 149.291 814.755 −17.732 

2500 384.023 926.176 643.994 705.454 150.061 842.491 −17.603 

2600 385.625 941.269 655.139 743.938 150.753 870.156 −17.481 

2700 387.073 955.851 666.008 782.574 151.367 897.818 −17.369 

2800 388.385 969.952 676.613 821.348 151.893 925.472 −17.265 

2900 389.578 983.602 686.965 860.247 152.318 953.087 −17.167 

3000 390.664 996.828 697.074 899.260 152.657 980.697 −17.075 

3100 391.656 1009.654 706.952 938.377 152.882 1008.274 −16.989 

3200 392.565 1022.103 716.607 977.588 153.005 1035.869 −16.908 

3300 393.398 1034.196 726.048 1016.887 153.020 1063.474 −16.833 

3400 394.165 1045.951 735.285 1056.266 152.918 1091.055 −16.762 

3500 394.871 1057.388 744.325 1095.718 152.697 1118.632 −16.694 

3600 395.523 1068.521 753.177 1135.238 152.365 1146.243 −16.631 

3700 396.127 1079.366 761.847 1174.821 151.912 1173.878 −16.572 

3800 396.686 1089.938 770.342 1214.462 151.325 1201.499 −16.515 

3900 397.206 1100.248 778.670 1254.157 150.621 1229.125 −16.462 

4000 397.689 1110.311 786.835 1293.902 149.792 1256.816 −16.412 

4100 398.139 1120.137 794.845 1333.694 148.826 1284.503 −16.364 

4200 398.558 1129.736 802.705 1373.529 147.732 1312.212 −16.319 

4300 398.951 1139.119 810.420 1413.404 146.503 1339.918 −16.276 

4400 399.318 1148.295 817.995 1453.318 145.146 1367.687 −16.236 

4500 399.662 1157.272 825.435 1493.267 143.662 1395.511 −16.198 

4600 399.984 1166.060 832.745 1533.250 142.036 1423.365 −16.162 

4700 400.287 1174.665 839.929 1573.263 140.269 1451.219 −16.128 

4800 400.573 1183.096 846.990 1613.306 138.382 1479.148 −16.096 

4900 400.841 1191.358 853.934 1653.377 136.347 1507.072 −16.065 

5000 401.094 1199.459 860.764 1693.474 134.197 1535.108 −16.037 

23
 
3.4. Azulene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

bicyclo[5.3.0]decapentaene 

C10H8 

128.17 g/mol 

275-51-4 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

9.809 Å 

7.738 Å 

3.886 Å 

1.268 

Cartesian coordinates:

C

C

C

C

C

C

-0.0241

-0.0088

1.3306

2.1930

1.4109

1.8913

1.3828

-0.0257

-0.4583

0.6542

1.8261

3.1353

0.0094

0.0011

-0.0134

-0.0153

-0.0013

0.0015

C

C

C

C

H

H

1.1742

-0.2129

-1.2491

-1.1606

-0.8931

1.6518

4.3383

4.5306

3.5886

2.1909

-0.6622

-1.5011

0.0148

0.0283

0.0320

0.0234

0.0058

-0.0221

H

H

H

H

H

H

3.2822

2.9831

1.7786

-0.5367

-2.2628

-2.1157

0.6273

3.2329

5.2501

5.5769

3.9998

1.6532

-0.0254

-0.0080

0.0143

0.0380

0.0435

0.0282

24
 
Table 3.4: Table of thermodynamic data as a function of temperature for Azulene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −21.719 280.872 280.872 ∞

100 50.017 255.858 434.530 −17.867 294.787 310.444 −162.156 

200 88.771 301.496 356.810 −11.063 287.555 328.950 −85.911 

250 113.030 323.876 347.978 −6.026 284.049 339.705 −70.976 

298.15 137.255 345.855 345.855 0.000 280.872 350.718 −61.443 

300 138.180 346.707 345.858 0.255 280.755 351.151 −61.140 

350 162.608 369.859 347.630 7.780 277.774 363.125 −54.192 

400 185.342 393.078 351.861 16.487 275.133 375.499 −49.034 

450 205.963 416.121 357.723 26.279 272.801 388.187 −45.059 

500 224.419 438.795 364.700 37.047 270.741 401.128 −41.905 

600 255.484 482.566 380.729 61.102 267.300 427.543 −37.220 

700 280.276 523.880 398.259 87.935 264.651 454.473 −33.912 

800 300.411 562.665 416.411 117.003 262.697 481.727 −31.453 

900 317.045 599.039 434.704 147.901 261.349 509.187 −29.552 

1000 330.968 633.184 452.862 180.322 260.524 536.774 −28.038 

1100 342.732 665.296 470.730 214.023 260.129 564.424 −26.802 

1200 352.740 695.558 488.217 248.810 260.094 592.088 −25.772 

1300 361.303 724.139 505.276 284.523 260.333 619.747 −24.901 

1400 368.666 751.191 521.884 321.030 260.784 647.382 −24.154 

1500 375.026 776.848 538.033 358.223 261.405 674.978 −23.504 

1600 380.544 801.232 553.728 396.008 262.136 702.525 −22.935 

1700 385.353 824.450 568.975 434.308 262.940 730.014 −22.430 

1800 389.560 846.598 583.788 473.058 263.784 757.481 −21.981 

1900 393.257 867.762 598.181 512.203 264.651 784.879 −21.577 

2000 396.518 888.018 612.170 551.695 265.513 812.241 −21.213 

2100 399.406 907.435 625.771 591.494 266.338 839.556 −20.882 

2200 401.973 926.076 639.001 631.566 267.124 866.835 −20.581 

2300 404.262 943.996 651.874 671.879 267.864 894.075 −20.305 

2400 406.311 961.245 664.408 712.410 268.530 921.269 −20.050 

2500 408.152 977.870 676.616 753.135 269.125 948.481 −19.817 

2600 409.810 993.911 688.513 794.034 269.632 975.624 −19.600 

2700 411.308 1009.405 700.112 835.091 270.053 1002.775 −19.399 

2800 412.665 1024.389 711.428 876.291 270.377 1029.926 −19.213 

2900 413.899 1038.892 722.471 917.620 270.590 1057.043 −19.039 

3000 415.023 1052.943 733.254 959.067 270.709 1084.164 −18.877 

3100 416.049 1066.568 743.787 1000.622 270.704 1111.256 −18.724 

3200 416.989 1079.792 754.081 1042.274 270.588 1138.377 −18.582 

3300 417.852 1092.637 764.147 1084.017 270.355 1165.516 −18.448 

3400 418.645 1105.123 773.993 1125.842 269.994 1192.635 −18.322 

3500 419.376 1117.269 783.628 1167.744 269.506 1219.759 −18.204 

3600 420.051 1129.093 793.061 1209.715 268.897 1246.928 −18.092 

3700 420.675 1140.611 802.299 1251.752 268.158 1274.127 −17.987 

3800 421.254 1151.837 811.350 1293.849 267.275 1301.320 −17.888 

3900 421.791 1162.786 820.222 1336.001 266.266 1328.523 −17.793 

4000 422.291 1173.472 828.920 1378.206 265.122 1355.804 −17.705 

4100 422.757 1183.905 837.451 1420.459 263.831 1383.086 −17.620 

4200 423.191 1194.097 845.822 1462.756 262.402 1410.399 −17.541 

4300 423.597 1204.060 854.038 1505.096 260.830 1437.713 −17.464 

4400 423.977 1213.803 862.104 1547.475 259.119 1465.102 −17.393 

4500 424.333 1223.335 870.026 1589.891 257.273 1492.555 −17.325 

4600 424.667 1232.665 877.808 1632.341 255.273 1520.048 −17.260 

4700 424.981 1241.801 885.456 1674.823 253.123 1547.544 −17.199 

4800 425.276 1250.752 892.973 1717.336 250.844 1575.127 −17.141 

4900 425.554 1259.524 900.365 1759.878 248.406 1602.710 −17.085 

5000 425.816 1268.124 907.634 1802.447 245.845 1630.417 −17.032 

25
 
3.5. Naphthalene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Naphthalin 

C10H8 

128.171 g/mol 

91-20-3 

D2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

9.155 Å 

7.395 Å 

3.882 Å 

1.238 

Cartesian coordinates:

C

C

C

C

C

C

2.4183

2.4198

1.2408

1.2377

-0.0008

0.0008

-0.7100

0.7047

1.3993

-1.4020

-0.7050

0.7050

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

H

H

-1.2377

-2.4183

-2.4198

-1.2408

3.3751

3.3778

1.4020

0.7100

-0.7047

-1.3993

-1.2423

1.2349

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

1.2336

1.2281

-1.2282

-3.3750

-3.3778

-1.2336

2.4950

-2.4977

2.4977

1.2423

-1.2349

-2.4950

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

26
 
Table 3.5: Table of thermodynamic data as a function of temperature for Naphthalene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −20.863 150.914 150.914 ∞

100 47.183 248.201 419.374 −17.117 165.265 181.687 −94.902 

200 84.845 291.378 344.747 −10.674 157.672 201.090 −52.518 

250 109.048 312.874 336.213 −5.835 153.967 212.374 −44.372 

298.15 133.325 334.155 334.155 0.000 150.600 223.935 −39.232 

300 134.255 334.982 334.157 0.248 150.476 224.389 −39.069 

350 158.841 357.540 335.883 7.580 147.302 236.965 −35.364 

400 181.799 380.270 340.010 16.104 144.478 249.968 −32.642 

450 202.676 402.910 345.743 25.725 141.975 263.306 −30.563 

500 221.396 425.251 352.580 36.336 139.758 276.916 −28.929 

600 252.958 468.517 368.327 60.114 136.040 304.713 −26.527 

700 278.172 509.474 385.594 86.716 133.160 333.066 −24.853 

800 298.652 548.001 403.512 115.591 131.013 361.774 −23.621 

900 315.564 584.184 421.598 146.328 129.504 390.711 −22.676 

1000 329.710 618.186 439.574 178.612 128.542 419.790 −21.927 

1100 341.653 650.186 457.280 212.197 128.031 448.946 −21.318 

1200 351.808 680.361 474.625 246.883 127.895 478.126 −20.812 

1300 360.491 708.873 491.558 282.509 128.047 507.308 −20.383 

1400 367.953 735.868 508.053 318.941 128.423 536.473 −20.016 

1500 374.396 761.479 524.102 356.066 128.976 565.603 −19.696 

1600 379.984 785.825 539.705 393.792 129.648 594.690 −19.414 

1700 384.852 809.010 554.870 432.039 130.399 623.721 −19.164 

1800 389.110 831.131 569.608 470.742 131.196 652.733 −18.941 

1900 392.850 852.272 583.933 509.844 132.020 681.679 −18.740 

2000 396.148 872.508 597.859 549.297 132.843 710.591 −18.558 

2100 399.069 891.908 611.403 589.061 133.633 739.457 −18.393 

2200 401.664 910.534 624.579 629.100 134.386 768.290 −18.241 

2300 403.979 928.440 637.404 669.384 135.096 797.086 −18.102 

2400 406.050 945.678 649.892 709.887 135.735 825.836 −17.973 

2500 407.910 962.292 662.058 750.587 136.305 854.604 −17.856 

2600 409.586 978.324 673.915 791.463 136.789 883.306 −17.745 

2700 411.100 993.811 685.478 832.499 137.189 912.016 −17.644 

2800 412.471 1008.787 696.759 873.679 137.493 940.726 −17.549 

2900 413.718 1023.283 707.770 914.989 137.687 969.404 −17.460 

3000 414.853 1037.328 718.522 956.418 137.788 998.086 −17.378 

3100 415.890 1050.948 729.027 997.956 137.766 1026.740 −17.300 

3200 416.840 1064.167 739.294 1039.594 137.636 1055.423 −17.228 

3300 417.711 1077.008 749.335 1081.322 137.388 1084.125 −17.160 

3400 418.512 1089.490 759.156 1123.133 137.013 1112.807 −17.096 

3500 419.250 1101.632 768.769 1165.022 136.512 1141.494 −17.036 

3600 419.932 1113.453 778.180 1206.982 135.892 1170.227 −16.979 

3700 420.563 1124.967 787.398 1249.007 135.141 1198.991 −16.926 

3800 421.147 1136.191 796.429 1291.093 134.247 1227.748 −16.876 

3900 421.690 1147.137 805.282 1333.235 133.227 1256.516 −16.829 

4000 422.195 1157.820 813.963 1375.429 132.073 1285.362 −16.785 

4100 422.665 1168.251 822.477 1417.673 130.773 1314.210 −16.743 

4200 423.104 1178.441 830.831 1459.961 129.335 1343.088 −16.703 

4300 423.514 1188.402 839.032 1502.293 127.755 1371.968 −16.666 

4400 423.898 1198.143 847.083 1544.663 126.035 1400.923 −16.631 

4500 424.257 1207.673 854.991 1587.071 124.181 1429.941 −16.598 

4600 424.594 1217.002 862.759 1629.514 122.174 1459.000 −16.567 

4700 424.911 1226.136 870.394 1671.989 120.017 1488.063 −16.538 

4800 425.209 1235.085 877.899 1714.496 117.732 1517.213 −16.510 

4900 425.489 1243.856 885.278 1757.031 115.287 1546.362 −16.484 

5000 425.754 1252.455 892.536 1799.593 112.719 1575.636 −16.460 

27
 
3.6. Biphenylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Diphenylene 

C12H8 

152.19 g/mol 

259-79-0 

D2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

10.57 Å 

7.486 Å 

3.883 Å 

1.412 

Cartesian coordinates:

C

C

C

C

C

C

C

0.0069

-0.0403

1.2180

2.4203

2.4601

1.2385

0.4755

1.3578

-0.0179

-0.6811

0.0216

1.4439

2.0779

3.3836

0.0123

0.0061

-0.0125

-0.0236

-0.0170

0.0010

0.0175

C

C

C

C

C

H

H

-0.7561

-1.9777

-1.9379

-0.7355

0.5228

-0.9729

1.2414

2.6635

3.2976

4.7198

5.4226

4.7594

-0.5861

-1.7737

0.0287

0.0483

0.0561

0.0452

0.0254

0.0147

-0.0182

H

H

H

H

H

H

3.3606

3.4133

-2.9308

-2.8781

-0.7589

1.4554

-0.5351

1.9769

2.7646

5.2766

6.5152

5.3276

-0.0380

-0.0259

0.0573

0.0711

0.0519

0.0173

28
 
Table 3.6: Table of thermodynamic data as a function of temperature for Biphenylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −24.366 420.571 420.571 ∞

100 56.054 261.776 463.834 −20.206 430.758 446.014 −232.969 

200 100.366 313.138 375.857 −12.544 423.732 464.031 −121.190 

250 128.173 338.482 365.839 −6.839 420.301 474.502 −99.140 

298.15 155.896 363.428 363.428 0.000 417.200 485.229 −85.008 

300 156.954 364.396 363.431 0.289 417.085 485.651 −84.558 

350 184.840 390.705 365.445 8.841 414.189 497.314 −74.218 

400 210.724 417.102 370.253 18.740 411.636 509.363 −66.515 

450 234.141 443.299 376.917 29.872 409.388 521.715 −60.558 

500 255.041 469.072 384.848 42.112 407.404 534.314 −55.818 

600 290.065 518.794 403.066 69.437 404.077 560.023 −48.753 

700 317.823 565.672 422.982 99.883 401.495 586.230 −43.744 

800 340.195 609.623 443.595 132.822 399.570 612.755 −40.008 

900 358.540 650.786 464.355 167.788 398.220 639.483 −37.114 

1000 373.791 689.375 484.948 204.427 397.367 666.340 −34.805 

1100 386.600 725.619 505.196 242.465 396.921 693.266 −32.920 

1200 397.445 759.735 525.000 281.682 396.814 720.210 −31.349 

1300 406.686 791.923 544.307 321.901 396.961 747.156 −30.020 

1400 414.606 822.359 563.091 362.975 397.299 774.086 −28.881 

1500 421.427 851.202 581.345 404.785 397.789 800.987 −27.892 

1600 427.332 878.593 599.074 447.230 398.370 827.847 −27.026 

1700 432.468 904.658 616.289 490.226 399.006 854.658 −26.260 

1800 436.954 929.507 633.005 533.702 399.662 881.460 −25.579 

1900 440.890 953.239 649.240 577.599 400.323 908.202 −24.968 

2000 444.358 975.944 665.012 621.864 400.960 934.921 −24.417 

2100 447.425 997.700 680.340 666.457 401.541 961.603 −23.918 

2200 450.150 1018.578 695.243 711.338 402.062 988.260 −23.464 

2300 452.578 1038.643 709.740 756.477 402.521 1014.894 −23.048 

2400 454.750 1057.951 723.849 801.845 402.885 1041.489 −22.667 

2500 456.699 1076.555 737.587 847.419 403.159 1068.122 −22.317 

2600 458.455 1094.502 750.972 893.179 403.327 1094.693 −21.992 

2700 460.040 1111.834 764.018 939.105 403.389 1121.291 −21.692 

2800 461.476 1128.591 776.741 985.182 403.334 1147.900 −21.414 

2900 462.780 1144.808 789.155 1031.395 403.147 1174.489 −21.154 

3000 463.968 1160.518 801.273 1077.734 402.850 1201.097 −20.913 

3100 465.053 1175.749 813.108 1124.186 402.406 1227.685 −20.686 

3200 466.045 1190.530 824.673 1170.741 401.833 1254.321 −20.474 

3300 466.956 1204.885 835.978 1217.392 401.124 1280.994 −20.276 

3400 467.794 1218.837 847.034 1264.130 400.266 1307.653 −20.089 

3500 468.565 1232.409 857.852 1310.948 399.260 1334.331 −19.913 

3600 469.278 1245.619 868.441 1357.841 398.117 1361.078 −19.748 

3700 469.937 1258.486 878.809 1404.802 396.822 1387.868 −19.593 

3800 470.548 1271.026 888.967 1451.827 395.363 1414.666 −19.446 

3900 471.114 1283.256 898.920 1498.910 393.758 1441.484 −19.306 

4000 471.642 1295.191 908.679 1546.048 392.000 1468.405 −19.175 

4100 472.133 1306.843 918.248 1593.237 390.073 1495.339 −19.050 

4200 472.591 1318.226 927.637 1640.474 387.990 1522.318 −18.932 

4300 473.019 1329.351 936.850 1687.755 385.743 1549.309 −18.820 

4400 473.420 1340.230 945.895 1735.077 383.337 1576.396 −18.714 

4500 473.795 1350.874 954.776 1782.438 380.778 1603.565 −18.613 

4600 474.147 1361.291 963.501 1829.835 378.043 1630.793 −18.518 

4700 474.477 1371.492 972.073 1877.266 375.138 1658.033 −18.427 

4800 474.788 1381.484 980.499 1924.730 372.086 1685.384 −18.340 

4900 475.081 1391.277 988.783 1972.223 368.851 1712.739 −18.258 

5000 475.357 1400.878 996.929 2019.745 365.477 1740.248 −18.180 

29
 
3.7. as-Indacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C12H8 

152.192 g/mol 

210-65-1 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

10.24 Å 

7.904 Å 

3.883 Å 

1.296 

Cartesian coordinates:

C

C

C

C

C

C

C

-0.7154

0.7142

1.3943

0.7288

-0.7248

-1.3928

1.6620

-0.5848

-0.5864

0.7302

1.9006

1.9021

0.7331

-1.5634

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

H

H

2.9854

2.8355

-2.8345

-2.9874

-1.6653

1.2534

-1.2473

-0.9184

0.4309

0.4369

-0.9121

-1.5599

2.8616

2.8643

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

1.5107

3.9184

3.6105

-3.6080

-3.9216

-1.5163

-2.6404

-1.4781

1.1938

1.2014

-1.4698

-2.6372

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

30
 
Table 3.7: Table of thermodynamic data as a function of temperature for as-Indacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −24.760 458.355 458.355 ∞

100 56.169 266.265 472.740 −20.647 471.472 486.278 −254.001 

200 102.685 318.369 382.699 −12.866 464.565 503.818 −131.581 

250 131.528 344.347 372.420 −7.018 461.277 514.012 −107.395 

298.15 159.926 369.947 369.947 0.000 458.355 524.441 −91.878 

300 161.003 370.939 369.950 0.297 458.248 524.851 −91.383 

350 189.227 397.902 372.015 9.061 455.564 536.169 −80.017 

400 215.178 424.892 376.939 19.181 453.233 547.844 −71.540 

450 238.483 451.609 383.755 30.534 451.205 559.794 −64.978 

500 259.164 477.828 391.856 42.986 449.433 571.965 −59.752 

600 293.611 528.252 410.427 70.695 446.490 596.761 −51.952 

700 320.771 575.631 430.681 101.466 444.233 621.997 −46.413 

800 342.610 619.941 451.600 134.672 442.576 647.506 −42.277 

900 360.507 661.361 472.631 169.857 441.444 673.189 −39.070 

1000 375.395 700.138 493.464 206.674 440.769 698.979 −36.510 

1100 387.914 736.521 513.924 244.857 440.468 724.822 −34.418 

1200 398.528 770.741 533.914 284.193 440.480 750.669 −32.675 

1300 407.585 803.008 553.384 324.511 440.726 776.511 −31.200 

1400 415.358 833.505 572.313 365.668 441.147 802.329 −29.935 

1500 422.063 862.396 590.698 407.547 441.706 828.113 −28.837 

1600 427.873 889.825 608.543 450.050 442.345 853.852 −27.875 

1700 432.931 915.920 625.863 493.096 443.031 879.538 −27.024 

1800 437.355 940.793 642.674 536.615 443.731 905.212 −26.268 

1900 441.239 964.546 658.994 580.549 444.428 930.824 −25.590 

2000 444.664 987.268 674.844 624.848 445.099 956.412 −24.978 

2100 447.695 1009.038 690.243 669.469 445.708 981.961 −24.424 

2200 450.389 1029.928 705.212 714.376 446.255 1007.484 −23.920 

2300 452.792 1050.002 719.769 759.537 446.736 1032.982 −23.459 

2400 454.942 1069.319 733.934 804.926 447.121 1058.441 −23.036 

2500 456.872 1087.931 747.724 850.518 447.413 1083.936 −22.647 

2600 458.611 1105.884 761.156 896.294 447.597 1109.369 −22.287 

2700 460.182 1123.222 774.246 942.235 447.674 1134.829 −21.954 

2800 461.606 1139.984 787.011 988.325 447.632 1160.299 −21.645 

2900 462.899 1156.205 799.463 1034.552 447.459 1185.748 −21.357 

3000 464.077 1171.919 811.618 1080.901 447.172 1211.217 −21.089 

3100 465.154 1187.153 823.488 1127.364 446.739 1236.664 −20.837 

3200 466.139 1201.937 835.084 1173.929 446.176 1262.159 −20.602 

3300 467.043 1216.295 846.420 1220.589 445.476 1287.692 −20.382 

3400 467.874 1230.250 857.505 1267.335 444.626 1313.210 −20.175 

3500 468.641 1243.824 868.349 1314.161 443.629 1338.747 −19.979 

3600 469.348 1257.036 878.963 1361.061 442.493 1364.352 −19.796 

3700 470.003 1269.905 889.356 1408.029 441.205 1390.000 −19.623 

3800 470.609 1282.447 899.536 1455.060 439.752 1415.656 −19.459 

3900 471.173 1294.679 909.512 1502.150 438.153 1441.331 −19.304 

4000 471.697 1306.614 919.291 1549.294 436.401 1467.111 −19.158 

4100 472.185 1318.268 928.881 1596.488 434.479 1492.902 −19.019 

4200 472.640 1329.652 938.288 1643.729 432.401 1518.739 −18.888 

4300 473.065 1340.778 947.519 1691.015 430.158 1544.587 −18.763 

4400 473.464 1351.659 956.581 1738.342 427.757 1570.531 −18.644 

4500 473.837 1362.303 965.479 1785.707 425.202 1596.557 −18.532 

4600 474.187 1372.721 974.219 1833.108 422.471 1622.642 −18.425 

4700 474.515 1382.923 982.807 1880.543 419.571 1648.739 −18.323 

4800 474.825 1392.916 991.247 1928.011 416.522 1674.946 −18.227 

4900 475.116 1402.710 999.545 1975.508 413.291 1701.159 −18.134 

5000 475.390 1412.311 1007.705 2023.033 409.920 1727.524 −18.047 

31
 
3.8. s-Indacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C12H8 

152.192 g/mol 

267-21-0 

D2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.29 Å 

7.513 Å 

3.884 Å 

1.503 

Cartesian coordinates:

C

C

C

C

C

C

C

1.1865

-0.0648

-1.1950

-1.1865

0.0648

1.1950

-2.4812

0.7490

1.4645

0.7290

-0.7490

-1.4645

-0.7290

-1.1844

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

H

H

-3.3619

-2.6091

2.6091

3.3619

2.4812

-0.0654

0.0654

-0.0144

1.1194

-1.1194

0.0144

1.1844

2.5589

-2.5589

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

-2.8351

-4.4476

-2.9525

2.8351

4.4476

2.9525

-2.2133

-0.0837

2.1515

2.2133

0.0837

-2.1515

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

32
 
Table 3.8: Table of thermodynamic data as a function of temperature for s-Indacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −24.892 417.686 417.686 ∞

100 56.010 260.278 468.185 −20.791 430.660 446.065 −232.996 

200 103.579 312.743 377.498 −12.951 423.811 464.189 −121.231 

250 132.391 338.918 367.154 −7.059 420.567 474.660 −99.173 

298.15 160.766 364.667 364.667 0.000 417.686 485.346 −85.029 

300 161.843 365.665 364.670 0.298 417.581 485.766 −84.578 

350 190.092 392.759 366.745 9.105 414.939 497.345 −74.223 

400 216.093 419.867 371.693 19.270 412.652 509.273 −66.503 

450 239.448 446.694 378.540 30.670 410.672 521.472 −60.530 

500 260.167 473.017 386.676 43.171 408.949 533.886 −55.774 

600 294.636 523.627 405.325 70.982 406.108 559.154 −48.678 

700 321.764 571.163 425.658 101.854 403.952 584.844 −43.641 

800 343.540 615.601 446.655 135.157 402.391 610.794 −39.880 

900 361.363 657.127 467.760 170.430 401.349 636.905 −36.964 

1000 376.175 695.990 488.661 207.329 400.756 663.114 −34.637 

1100 388.622 732.444 509.183 245.587 400.529 689.367 −32.735 

1200 399.169 766.723 529.231 284.990 400.609 715.620 −31.149 

1300 408.167 799.038 548.754 325.369 400.915 741.861 −29.808 

1400 415.886 829.576 567.732 366.581 401.392 768.074 −28.657 

1500 422.542 858.502 586.161 408.511 402.001 794.248 −27.658 

1600 428.310 885.961 604.048 451.060 402.687 820.375 −26.782 

1700 433.331 912.081 621.406 494.148 403.414 846.447 −26.008 

1800 437.720 936.976 638.251 537.705 404.152 872.504 −25.319 

1900 441.575 960.748 654.604 581.674 404.885 898.497 −24.701 

2000 444.973 983.486 670.484 626.005 405.587 924.463 −24.144 

2100 447.981 1005.271 685.911 670.656 406.226 950.389 −23.639 

2200 450.653 1026.174 700.906 715.590 406.800 976.289 −23.180 

2300 453.037 1046.260 715.487 760.777 407.307 1002.162 −22.759 

2400 455.169 1065.587 729.674 806.189 407.715 1027.994 −22.373 

2500 457.084 1084.207 743.486 851.803 408.030 1053.862 −22.019 

2600 458.809 1102.168 756.938 897.599 408.234 1079.667 −21.690 

2700 460.367 1119.514 770.047 943.560 408.330 1105.498 −21.387 

2800 461.779 1136.282 782.829 989.668 408.306 1131.339 −21.105 

2900 463.062 1152.509 795.298 1035.911 408.150 1157.158 −20.842 

3000 464.230 1168.228 807.469 1082.277 407.879 1182.996 −20.597 

3100 465.298 1183.467 819.353 1128.754 407.460 1208.812 −20.368 

3200 466.275 1198.256 830.964 1175.333 406.912 1234.676 −20.154 

3300 467.172 1212.618 842.313 1222.006 406.225 1260.576 −19.953 

3400 467.996 1226.577 853.410 1268.765 405.387 1286.462 −19.764 

3500 468.756 1240.154 864.267 1315.603 404.402 1312.366 −19.586 

3600 469.457 1253.369 874.893 1362.514 403.277 1338.337 −19.418 

3700 470.107 1266.241 885.296 1409.493 401.999 1364.353 −19.261 

3800 470.708 1278.786 895.487 1456.534 400.556 1390.375 −19.112 

3900 471.267 1291.020 905.473 1503.633 398.968 1416.416 −18.970 

4000 471.786 1302.958 915.261 1550.786 397.224 1442.561 −18.838 

4100 472.270 1314.613 924.860 1597.989 395.312 1468.719 −18.711 

4200 472.722 1325.999 934.276 1645.239 393.241 1494.920 −18.592 

4300 473.143 1337.128 943.516 1692.532 391.007 1521.134 −18.478 

4400 473.538 1348.010 952.585 1739.867 388.613 1547.442 −18.370 

4500 473.908 1358.656 961.491 1787.239 386.066 1573.833 −18.268 

4600 474.255 1369.076 970.239 1834.648 383.342 1600.284 −18.171 

4700 474.581 1379.278 978.834 1882.090 380.448 1626.745 −18.079 

4800 474.888 1389.273 987.281 1929.563 377.406 1653.316 −17.991 

4900 475.176 1399.068 995.585 1977.067 374.181 1679.893 −17.908 

5000 475.449 1408.671 1003.751 2024.598 370.816 1706.623 −17.829 

33
 
3.9. Heptalene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C12H10 

154.21 g/mol 

257-24-9 

C2 

Length: 

Width: 

Breadth: 

L/B Ratio: 

10.47 Å 

7.292 Å 

5.140 Å 

1.436 

Cartesian coordinates:

C

C

C

C

C

C

C

C

0.0581

0.0472

1.1321

2.3549

2.8035

2.3173

1.2739

1.4732

1.2616

-0.0829

-0.9780

-0.6569

0.6781

1.8624

2.1034

3.1420

0.1477

-0.1185

-0.4381

-0.9427

-1.2743

-0.8278

0.1939

1.0657

C

C

C

C

H

H

H

H

0.6045

-0.7500

-1.5973

-1.2503

-0.9373

0.9030

3.0323

3.6477

3.6866

3.5800

2.8915

1.9326

-0.5607

-2.0433

-1.4756

0.7328

2.0802

2.1612

1.2120

0.3184

-0.0614

-0.3280

-1.2022

-1.9709

H

H

H

H

H

H

2.7866

2.4536

1.0993

-1.2592

-2.6542

-2.0454

2.7703

3.6272

4.3212

4.1267

3.1810

1.5510

-1.2227

0.9981

2.8232

2.9602

1.2260

-0.3319

34
 
Table 3.9: Table of thermodynamic data as a function of temperature for Heptalene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −27.463 421.344 421.344 ∞

100 63.973 275.807 504.734 −22.893 437.683 461.608 −241.114 

200 114.545 334.883 405.290 −14.081 429.112 488.945 −127.697 

250 143.923 363.570 394.074 −7.626 425.036 504.375 −105.381 

298.15 172.799 391.392 391.392 0.000 421.344 519.998 −91.100 

300 173.898 392.464 391.395 0.321 421.208 520.610 −90.644 

350 202.884 421.468 393.620 9.747 417.737 537.458 −80.210 

400 229.885 450.348 398.909 20.576 414.657 554.772 −72.444 

450 254.463 478.868 406.213 32.695 411.935 572.452 −66.447 

500 276.560 506.843 414.882 45.981 409.534 590.427 −61.680 

600 314.027 560.704 434.739 75.579 405.552 626.998 −54.584 

700 344.202 611.459 456.397 108.543 402.550 664.159 −49.559 

800 368.882 659.085 478.788 144.237 400.427 701.681 −45.814 

900 389.373 703.752 501.329 182.180 399.080 739.420 −42.914 

1000 406.578 745.693 523.690 222.002 398.406 777.278 −40.600 

1100 421.142 785.146 545.683 263.408 398.289 815.179 −38.709 

1200 433.546 822.336 567.203 306.159 398.638 853.061 −37.132 

1300 444.164 857.468 588.193 350.058 399.344 890.905 −35.796 

1400 453.295 890.727 608.625 394.942 400.328 928.686 −34.649 

1500 461.183 922.276 628.492 440.676 401.534 966.388 −33.652 

1600 468.026 952.264 647.799 487.144 402.887 1004.001 −32.777 

1700 473.987 980.821 666.555 534.251 404.340 1041.513 −32.001 

1800 479.201 1008.064 684.777 581.917 405.851 1078.969 −31.310 

1900 483.782 1034.098 702.482 630.071 407.397 1116.315 −30.689 

2000 487.822 1059.018 719.691 678.655 408.944 1153.592 −30.128 

2100 491.398 1082.907 736.422 727.619 410.450 1190.785 −29.619 

2200 494.576 1105.842 752.696 776.921 411.913 1227.911 −29.154 

2300 497.410 1127.890 768.532 826.523 413.324 1264.967 −28.728 

2400 499.946 1149.114 783.951 876.393 414.649 1301.945 −28.336 

2500 502.223 1169.570 798.969 926.504 415.890 1338.922 −27.975 

2600 504.275 1189.308 813.604 976.830 417.026 1375.796 −27.640 

2700 506.128 1208.375 827.874 1027.352 418.060 1412.658 −27.329 

2800 507.807 1226.813 841.795 1078.050 418.977 1449.501 −27.040 

2900 509.332 1244.659 855.381 1128.908 419.761 1486.284 −26.770 

3000 510.722 1261.950 868.646 1179.912 420.432 1523.054 −26.518 

3100 511.991 1278.718 881.605 1231.049 420.952 1559.772 −26.281 

3200 513.153 1294.991 894.271 1282.307 421.341 1596.507 −26.060 

3300 514.219 1310.799 906.654 1333.676 421.586 1633.248 −25.852 

3400 515.199 1326.164 918.768 1385.148 421.677 1669.949 −25.655 

3500 516.102 1341.112 930.622 1436.713 421.614 1706.640 −25.470 

3600 516.937 1355.663 942.228 1488.366 421.406 1743.370 −25.295 

3700 517.708 1369.837 953.594 1540.098 421.038 1780.123 −25.130 

3800 518.423 1383.653 964.730 1591.905 420.496 1816.852 −24.974 

3900 519.087 1397.128 975.645 1643.781 419.801 1853.582 −24.825 

4000 519.705 1410.278 986.348 1695.721 418.943 1890.392 −24.685 

4100 520.280 1423.118 996.845 1747.721 417.906 1927.190 −24.552 

4200 520.817 1435.662 1007.144 1799.776 416.702 1964.012 −24.426 

4300 521.318 1447.923 1017.252 1851.883 415.323 2000.824 −24.305 

4400 521.787 1459.913 1027.177 1904.039 413.776 2037.713 −24.190 

4500 522.227 1471.644 1036.924 1956.240 412.064 2074.668 −24.082 

4600 522.640 1483.127 1046.500 2008.483 410.165 2111.660 −23.978 

4700 523.027 1494.371 1055.910 2060.767 408.085 2148.645 −23.879 

4800 523.391 1505.386 1065.160 2113.088 405.847 2185.723 −23.785 

4900 523.735 1516.182 1074.254 2165.444 403.415 2222.791 −23.695 

5000 524.058 1526.766 1083.199 2217.834 400.834 2259.999 −23.610 

35
 
3.10. Acenaphthylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Acenaphthalene 

Cyclopenta[de]naphthalene 

C12H8 

152.192 g/mol 

208-96-8 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

9.199 Å 

8.572 Å 

3.883 Å 

1.073 

Cartesian coordinates:

C

C

C

C

C

C

C

-1.1674

0.0005

-0.0050

-1.2901

-2.4232

-2.3881

1.2754

-0.9456

-0.1247

1.2617

1.8738

1.0943

-0.3296

1.8839

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

H

H

2.4145

2.3906

1.1748

0.6903

-0.6719

1.3521

-1.3270

1.1133

-0.3108

-0.9363

-2.3280

-2.3333

-3.1916

-3.2020

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

3.3303

3.3934

1.3368

-1.3603

-3.4059

-3.3233

-0.8711

1.6055

2.9773

2.9667

1.5789

-0.8974

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

36
 
Table 3.10: Table of thermodynamic data as a function of temperature for Acenaphthylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −23.180 269.991 269.991 ∞

100 50.537 261.512 454.905 −19.339 277.625 292.907 −152.996 

200 96.038 309.268 370.220 −12.190 270.086 311.158 −81.265 

250 124.625 333.735 360.461 −6.681 266.459 321.847 −67.245 

298.15 152.859 358.103 358.103 0.000 263.200 332.817 −58.307 

300 153.934 359.052 358.106 0.284 263.080 333.249 −58.023 

350 182.193 384.925 360.085 8.694 260.042 345.190 −51.516 

400 208.374 410.989 364.818 18.468 257.364 357.537 −46.689 

450 232.046 436.924 371.392 29.489 255.005 370.202 −42.971 

500 253.173 462.487 379.227 41.630 252.922 383.124 −40.024 

600 288.575 511.904 397.257 68.788 249.428 409.508 −35.650 

700 316.623 558.575 417.003 99.100 246.712 436.416 −32.565 

800 339.215 602.381 437.467 131.931 244.679 463.658 −30.273 

900 357.726 643.438 458.096 166.808 243.240 491.116 −28.503 

1000 373.105 681.949 478.576 203.372 242.312 518.712 −27.094 

1100 386.014 718.132 498.726 241.347 241.803 546.384 −25.945 

1200 396.939 752.201 518.444 280.509 241.641 574.078 −24.988 

1300 406.245 784.350 537.673 320.680 241.740 601.780 −24.179 

1400 414.217 814.756 556.389 361.714 242.038 629.469 −23.485 

1500 421.082 843.574 574.582 403.487 242.491 657.131 −22.883 

1600 427.024 870.944 592.257 445.899 243.039 684.755 −22.354 

1700 432.191 896.991 609.422 488.866 243.646 712.332 −21.887 

1800 436.704 921.825 626.094 532.316 244.276 739.901 −21.471 

1900 440.663 945.544 642.287 576.188 244.912 767.412 −21.097 

2000 444.151 968.238 658.022 620.433 245.529 794.901 −20.760 

2100 447.237 989.984 673.315 665.005 246.089 822.354 −20.455 

2200 449.976 1010.854 688.187 709.869 246.593 849.784 −20.176 

2300 452.418 1030.911 702.655 754.991 247.035 877.190 −19.921 

2400 454.602 1050.213 716.737 800.344 247.384 904.559 −19.687 

2500 456.563 1068.811 730.450 845.904 247.644 931.965 −19.472 

2600 458.327 1086.753 743.811 891.650 247.798 959.311 −19.272 

2700 459.921 1104.081 756.835 937.563 247.847 986.684 −19.088 

2800 461.365 1120.834 769.538 983.629 247.781 1014.069 −18.917 

2900 462.677 1137.047 781.932 1029.832 247.584 1041.434 −18.758 

3000 463.871 1152.753 794.033 1076.160 247.276 1068.818 −18.609 

3100 464.962 1167.981 805.851 1122.603 246.823 1096.183 −18.470 

3200 465.960 1182.759 817.400 1169.150 246.242 1123.596 −18.340 

3300 466.875 1197.111 828.690 1215.792 245.524 1151.046 −18.219 

3400 467.717 1211.062 839.732 1262.522 244.658 1178.483 −18.105 

3500 468.493 1224.631 850.536 1309.333 243.645 1205.939 −17.997 

3600 469.209 1237.839 861.112 1356.219 242.495 1233.463 −17.897 

3700 469.872 1250.704 871.468 1403.173 241.193 1261.031 −17.802 

3800 470.486 1263.243 881.614 1450.192 239.728 1288.607 −17.713 

3900 471.056 1275.472 891.556 1497.269 238.117 1316.203 −17.628 

4000 471.586 1287.404 901.304 1544.401 236.353 1343.904 −17.549 

4100 472.080 1299.055 910.864 1591.585 234.421 1371.616 −17.474 

4200 472.540 1310.437 920.242 1638.816 232.332 1399.374 −17.403 

4300 472.971 1321.561 929.447 1686.092 230.080 1427.144 −17.336 

4400 473.373 1332.439 938.482 1733.409 227.669 1455.010 −17.273 

4500 473.750 1343.081 947.356 1780.766 225.106 1482.958 −17.213 

4600 474.104 1353.498 956.072 1828.159 222.367 1510.966 −17.157 

4700 474.437 1363.698 964.637 1875.586 219.458 1538.985 −17.104 

4800 474.749 1373.689 973.055 1923.045 216.401 1567.115 −17.053 

4900 475.044 1383.481 981.331 1970.535 213.163 1595.250 −17.005 

5000 475.321 1393.081 989.471 2018.054 209.786 1623.538 −16.961 

37
 
3.11. Acenaphthene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1,2-Dihydroacenaphthylene 

1,8-Ethylenenaphthalene 

C12H10 

154.208 g/mol 

83-32-9 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

9.191 Å 

8.492 Å 

4.169 Å 

1.082 

Cartesian coordinates:

C

C

C

C

C

C

C

C

-2.3954

-1.1912

-0.0014

0.0172

-1.2489

-2.4022

1.3003

2.4332

-0.2346

-0.8808

-0.1064

1.2861

1.9341

1.1878

1.8999

1.1231

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

H

H

H

H

2.3883

1.1671

0.7466

-0.8093

1.1452

1.1452

-1.2219

-1.2219

-0.2986

-0.9124

-2.3505

-2.3297

-2.8788

-2.8788

-2.8471

-2.8471

0.0000

0.0000

0.0000

0.0000

0.8847

-0.8847

0.8848

-0.8848

H

H

H

H

H

H

3.3200

3.4172

1.3667

-1.2862

-3.3731

-3.3421

-0.8717

1.6044

2.9929

3.0284

1.6953

-0.7826

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

38
 
Table 3.11: Table of thermodynamic data as a function of temperature for Acenaphthene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −24.997 160.742 160.742 ∞

100 57.059 268.632 476.368 −20.774 176.458 201.101 −105.042 

200 103.022 321.078 385.807 −12.946 166.904 229.497 −59.937 

250 132.232 347.159 375.457 −7.075 162.243 245.686 −51.332 

298.15 161.681 372.962 372.962 0.000 158.000 262.149 −45.926 

300 162.813 373.966 372.965 0.300 157.843 262.795 −45.756 

350 192.837 401.335 375.058 9.197 153.843 280.611 −41.878 

400 221.039 428.951 380.068 19.553 150.290 298.964 −39.040 

450 246.806 456.498 387.032 31.260 147.156 317.739 −36.881 

500 269.995 483.724 395.343 44.191 144.401 336.853 −35.190 

600 309.254 536.555 414.510 73.227 139.856 375.791 −32.715 

700 340.735 586.677 435.560 105.782 136.445 415.401 −30.997 

800 366.350 633.905 457.431 141.179 134.025 455.423 −29.735 

900 387.508 678.314 479.532 178.904 132.460 495.694 −28.769 

1000 405.193 720.085 501.520 218.565 131.625 536.104 −28.003 

1100 420.105 759.423 523.195 259.851 131.388 576.572 −27.379 

1200 432.762 796.534 544.442 302.511 131.646 617.031 −26.858 

1300 443.567 831.612 565.195 346.341 132.283 657.458 −26.416 

1400 452.838 864.831 585.422 391.173 133.215 697.827 −26.036 

1500 460.831 896.353 605.109 436.867 134.381 738.120 −25.703 

1600 467.752 926.321 624.256 483.304 135.703 778.326 −25.409 

1700 473.774 954.863 642.871 530.387 137.132 818.433 −25.147 

1800 479.035 982.095 660.966 578.033 138.624 858.485 −24.912 

1900 483.652 1008.122 678.557 626.173 140.156 898.429 −24.699 

2000 487.720 1033.036 695.663 674.746 141.691 938.303 −24.505 

2100 491.319 1056.920 712.301 723.701 143.188 978.095 −24.328 

2200 494.514 1079.852 728.490 772.996 144.644 1017.820 −24.166 

2300 497.362 1101.898 744.249 822.592 146.049 1057.476 −24.016 

2400 499.910 1123.120 759.596 872.458 147.370 1097.052 −23.876 

2500 502.196 1143.575 774.548 922.566 148.608 1136.629 −23.748 

2600 504.254 1163.312 789.123 972.890 149.742 1176.103 −23.628 

2700 506.113 1182.378 803.337 1023.410 150.774 1215.565 −23.516 

2800 507.797 1200.815 817.206 1074.107 151.690 1255.007 −23.412 

2900 509.326 1218.661 830.743 1124.964 152.473 1294.390 −23.314 

3000 510.719 1235.952 843.963 1175.967 153.143 1333.760 −23.222 

3100 511.990 1252.720 856.880 1227.104 153.664 1373.078 −23.136 

3200 513.154 1268.993 869.505 1278.362 154.052 1412.412 −23.055 

3300 514.222 1284.800 881.852 1329.731 154.297 1451.753 −22.979 

3400 515.203 1300.166 893.930 1381.203 154.389 1491.054 −22.907 

3500 516.108 1315.114 905.751 1432.769 154.326 1530.344 −22.839 

3600 516.943 1329.665 917.325 1484.422 154.118 1569.674 −22.775 

3700 517.715 1343.839 928.662 1536.156 153.752 1609.027 −22.715 

3800 518.431 1357.656 939.770 1587.964 153.211 1648.356 −22.658 

3900 519.095 1371.131 950.659 1639.840 152.516 1687.686 −22.604 

4000 519.713 1384.281 961.336 1691.781 151.659 1727.095 −22.553 

4100 520.289 1397.121 971.809 1743.782 150.623 1766.493 −22.505 

4200 520.825 1409.665 982.085 1795.838 149.420 1805.914 −22.459 

4300 521.327 1421.927 992.172 1847.945 148.041 1845.326 −22.416 

4400 521.796 1433.917 1002.076 1900.102 146.495 1884.815 −22.375 

4500 522.236 1445.648 1011.803 1952.304 144.784 1924.370 −22.337 

4600 522.648 1457.131 1021.360 2004.548 142.886 1963.961 −22.301 

4700 523.036 1468.376 1030.752 2056.833 140.807 2003.546 −22.266 

4800 523.400 1479.391 1039.984 2109.154 138.569 2043.224 −22.234 

4900 523.743 1490.187 1049.062 2161.512 136.139 2082.890 −22.203 

5000 524.066 1500.771 1057.991 2213.902 133.558 2122.698 −22.175 

39
 
3.12. 3H-Benz[e]indene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

3H-α-Naphthindene 

C13H10 

166.219 g/mol 

232-55-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

10.87 Å 

7.956 Å 

4.174 Å 

1.366 

Cartesian coordinates:

C

C

C

C

C

C

C

C

-2.5142

-1.0973

-0.5211

-1.3648

-2.7252

-3.3053

0.8916

1.6755

-1.0094

-0.8891

0.4031

1.5451

1.3971

0.1071

0.4877

-0.6649

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

H

H

H

1.0982

-0.2708

3.1242

3.0611

1.7774

1.4203

3.6553

3.6553

-1.9450

-2.0470

-0.2767

1.2273

1.6521

2.6810

-0.6626

-0.6626

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.8892

0.8892

H

H

H

H

H

H

H

3.9589

-0.7510

1.7370

-0.9070

-3.3799

-4.3963

-2.9598

1.8418

-3.0323

-2.8334

2.5408

2.2746

0.0150

-2.0106

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

40
 
Table 3.12: Table of thermodynamic data as a function of temperature for 3H-Benz[e]indene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −26.876 234.672 234.672 ∞

100 60.619 278.664 504.386 −22.572 252.323 276.057 −144.195 

200 112.331 335.485 405.887 −14.080 243.106 303.435 −79.247 

250 143.878 363.898 394.636 −7.685 238.674 319.030 −66.656 

298.15 175.321 391.927 391.927 0.000 234.672 334.878 −58.668 

300 176.523 393.015 391.930 0.325 234.524 335.499 −58.414 

350 208.281 422.632 394.197 9.952 230.783 352.632 −52.626 

400 237.895 452.406 399.612 21.117 227.487 370.264 −48.351 

450 264.800 482.007 407.126 33.697 224.597 388.288 −45.070 

500 288.903 511.178 416.077 47.551 222.067 406.624 −42.479 

600 329.490 567.582 436.667 78.549 217.906 443.946 −38.648 

700 361.853 620.894 459.216 113.175 214.794 481.882 −35.958 

800 388.078 670.984 482.589 150.715 212.596 520.192 −33.964 

900 409.682 717.980 506.161 190.637 211.193 558.726 −32.427 

1000 427.708 762.105 529.572 232.533 210.470 597.386 −31.204 

1100 442.892 803.602 552.616 276.084 210.304 636.094 −30.205 

1200 455.776 842.706 575.177 321.035 210.602 674.788 −29.372 

1300 466.772 879.633 597.190 367.176 211.251 713.448 −28.666 

1400 476.208 914.579 618.624 414.337 212.172 752.049 −28.059 

1500 484.343 947.718 639.468 462.375 213.308 790.577 −27.530 

1600 491.391 979.207 659.726 511.170 214.583 829.019 −27.064 

1700 497.523 1009.186 679.408 560.622 215.949 867.366 −26.650 

1800 502.883 1037.778 698.529 610.649 217.364 905.664 −26.281 

1900 507.587 1065.097 717.109 661.177 218.806 943.856 −25.948 

2000 511.733 1091.240 735.166 712.147 220.239 981.985 −25.646 

2100 515.401 1116.298 752.723 763.508 221.623 1020.036 −25.371 

2200 518.659 1140.351 769.799 815.214 222.953 1058.026 −25.120 

2300 521.564 1163.472 786.416 867.228 224.223 1095.953 −24.889 

2400 524.162 1185.725 802.593 919.516 225.396 1133.805 −24.676 

2500 526.495 1207.171 818.350 972.051 226.476 1171.667 −24.480 

2600 528.595 1227.862 833.705 1024.808 227.442 1209.429 −24.297 

2700 530.492 1247.847 848.676 1077.764 228.296 1247.189 −24.128 

2800 532.210 1267.172 863.279 1130.900 229.024 1284.936 −23.970 

2900 533.772 1285.875 877.530 1184.200 229.608 1322.629 −23.823 

3000 535.193 1303.995 891.445 1237.650 230.071 1360.316 −23.685 

3100 536.492 1321.566 905.038 1291.235 230.372 1397.957 −23.555 

3200 537.680 1338.618 918.323 1344.944 230.531 1435.623 −23.434 

3300 538.771 1355.180 931.311 1398.768 230.539 1473.306 −23.320 

3400 539.773 1371.279 944.016 1452.696 230.381 1510.951 −23.212 

3500 540.697 1386.939 956.448 1506.720 230.060 1548.593 −23.111 

3600 541.550 1402.183 968.619 1560.833 229.583 1586.286 −23.016 

3700 542.339 1417.032 980.538 1615.028 228.938 1624.009 −22.926 

3800 543.070 1431.505 992.216 1669.298 228.108 1661.715 −22.841 

3900 543.749 1445.620 1003.661 1723.640 227.116 1699.426 −22.761 

4000 544.380 1459.395 1014.883 1778.047 225.950 1737.231 −22.685 

4100 544.968 1472.844 1025.890 1832.514 224.595 1775.029 −22.614 

4200 545.516 1485.983 1036.689 1887.039 223.064 1812.858 −22.546 

4300 546.029 1498.826 1047.287 1941.616 221.347 1850.682 −22.481 

4400 546.508 1511.384 1057.693 1996.243 219.452 1888.595 −22.420 

4500 546.958 1523.671 1067.912 2050.917 217.384 1926.583 −22.363 

4600 547.379 1535.697 1077.951 2105.634 215.118 1964.617 −22.308 

4700 547.775 1547.474 1087.816 2160.392 212.660 2002.648 −22.256 

4800 548.147 1559.010 1097.512 2215.188 210.035 2040.784 −22.208 

4900 548.498 1570.316 1107.047 2270.021 207.206 2078.912 −22.161 

5000 548.829 1581.401 1116.423 2324.887 204.218 2117.195 −22.118 

41
 
3.13. 1H-Benz[e]indene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1H-α-Naphthindene 

C13H10 

166.219 g/mol 

232-54-2 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

10.96 Å 

7.963 Å 

4.176 Å 

1.376 

Cartesian coordinates:

C

C

C

C

C

C

C

C

-1.7570

-3.0924

-3.1441

-1.6910

-0.8843

0.2305

-1.1354

1.0776

1.7164

-0.2206

1.1302

-0.6400

0.4958

-2.0593

-1.9334

-0.9157

-0.0028

0.0008

-0.0015

0.0012

-0.0007

-0.0006

0.0008

-0.0008

C

C

C

C

C

H

H

H

0.5232

1.3847

2.7420

3.3009

2.4924

-1.5816

-1.5813

-3.9265

0.3860

1.5155

1.3459

0.0460

-1.0579

2.3476

2.3520

-0.9200

-0.0003

0.0016

0.0023

0.0008

-0.0006

-0.8936

0.8847

0.0032

H

H

H

H

H

H

H

-4.0337

0.6941

-1.7924

0.9376

3.4114

4.3903

2.9219

1.7567

-3.0525

-2.8085

2.5160

2.2123

-0.0630

-2.0662

-0.0024

-0.0018

0.0012

0.0029

0.0039

0.0009

-0.0016

42
 
Table 3.13: Table of thermodynamic data as a function of temperature for 1H-Benz[e]indene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −26.863 234.903 234.903 ∞

100 60.613 278.557 504.199 −22.564 252.562 276.308 −144.325 

200 112.285 335.360 405.736 −14.075 243.343 303.696 −79.316 

250 143.825 363.762 394.489 −7.682 238.908 319.299 −66.712 

298.15 175.261 391.781 391.781 0.000 234.903 335.153 −58.716 

300 176.463 392.869 391.785 0.325 234.756 335.775 −58.462 

350 208.214 422.477 394.050 9.949 231.012 352.915 −52.669 

400 237.825 452.241 399.464 21.111 227.712 370.555 −48.389 

450 264.728 481.833 406.975 33.686 224.819 388.587 −45.105 

500 288.832 510.997 415.924 47.537 222.285 406.932 −42.511 

600 329.426 567.388 436.508 78.528 218.117 444.273 −38.677 

700 361.799 620.692 459.051 113.148 214.999 482.229 −35.984 

800 388.036 670.775 482.420 150.684 212.796 520.559 −33.988 

900 409.650 717.766 505.986 190.602 211.389 559.115 −32.450 

1000 427.684 761.888 529.393 232.495 210.663 597.796 −31.225 

1100 442.875 803.384 552.434 276.044 210.495 636.526 −30.225 

1200 455.764 842.486 574.992 320.993 210.792 675.242 −29.392 

1300 466.764 879.413 597.002 367.134 211.440 713.923 −28.685 

1400 476.203 914.358 618.433 414.294 212.361 752.547 −28.077 

1500 484.340 947.497 639.276 462.331 213.496 791.096 −27.548 

1600 491.389 978.986 659.532 511.126 214.770 829.561 −27.082 

1700 497.523 1008.964 679.212 560.579 216.137 867.930 −26.668 

1800 502.883 1037.557 698.332 610.605 217.552 906.250 −26.298 

1900 507.588 1064.875 716.910 661.134 218.994 944.464 −25.965 

2000 511.735 1091.019 734.967 712.104 220.427 982.616 −25.663 

2100 515.403 1116.077 752.522 763.465 221.811 1020.689 −25.388 

2200 518.662 1140.130 769.598 815.171 223.141 1058.701 −25.136 

2300 521.567 1163.251 786.214 867.185 224.411 1096.650 −24.905 

2400 524.165 1185.505 802.390 919.474 225.585 1134.524 −24.692 

2500 526.497 1206.950 818.146 972.009 226.666 1172.408 −24.496 

2600 528.598 1227.641 833.501 1024.766 227.632 1210.192 −24.313 

2700 530.495 1247.627 848.471 1077.722 228.486 1247.974 −24.143 

2800 532.213 1266.951 863.073 1130.859 229.214 1285.742 −23.985 

2900 533.774 1285.655 877.324 1184.159 229.799 1323.458 −23.838 

3000 535.196 1303.775 891.239 1237.609 230.261 1361.167 −23.700 

3100 536.494 1321.346 904.831 1291.195 230.563 1398.830 −23.570 

3200 537.683 1338.398 918.115 1344.904 230.723 1436.518 −23.448 

3300 538.773 1354.960 931.103 1398.728 230.730 1474.223 −23.335 

3400 539.775 1371.059 943.807 1452.656 230.573 1511.890 −23.227 

3500 540.699 1386.719 956.239 1506.680 230.252 1549.554 −23.125 

3600 541.552 1401.964 968.410 1560.793 229.776 1587.269 −23.030 

3700 542.341 1416.812 980.329 1614.989 229.131 1625.014 −22.941 

3800 543.072 1431.285 992.007 1669.260 228.301 1662.742 −22.856 

3900 543.751 1445.401 1003.452 1723.601 227.308 1700.475 −22.775 

4000 544.382 1459.176 1014.674 1778.008 226.143 1738.301 −22.699 

4100 544.970 1472.625 1025.680 1832.476 224.788 1776.121 −22.628 

4200 545.518 1485.764 1036.478 1887.001 223.257 1813.973 −22.560 

4300 546.031 1498.607 1047.077 1941.578 221.541 1851.819 −22.495 

4400 546.510 1511.165 1057.482 1996.206 219.646 1889.754 −22.434 

4500 546.959 1523.452 1067.701 2050.879 217.578 1927.763 −22.376 

4600 547.381 1535.478 1077.740 2105.597 215.312 1965.819 −22.322 

4700 547.777 1547.254 1087.604 2160.355 212.854 2003.872 −22.270 

4800 548.149 1558.791 1097.301 2215.151 210.230 2042.030 −22.221 

4900 548.499 1570.097 1106.835 2269.984 207.400 2080.180 −22.175 

5000 548.830 1581.182 1116.211 2324.850 204.413 2118.485 −22.131 

43
 
3.14. Fluorene
 

Other names: o-Biphenylenemethane 

Diphenylenemethane 

H-Fluorene 

2,2'

-Methylenebiphenyl 

2,3-Benzidene 

o-Biphenylmethane 

Formula: C13H10 

Mass: 166.219 g/mol 

CAS Number: 86-73-7 

Point Group: C2v 

Length: 11.42 Å 

Width: 7.506 Å 

Breadth: 4.176 Å 

L/B Ratio: 1.521 

Cartesian coordinates:

C 0.0005 -1.8277 0.0000 C -0.7307 0.4538 0.0000 H 4.5095 -0.3366 0.0000

C 0.7305 0.4542 0.0000 C -1.6361 1.5011 0.0000 H 3.7306 2.0112 0.0000

C 1.1751 -0.8896 0.0000 C -2.9987 1.1956 0.0000 H 1.2883 2.5403 0.0000

C 2.5257 -1.1829 0.0000 C -3.4356 -0.1242 0.0000 H -1.2897 2.5395 0.0000

C 3.4357 -0.1222 0.0000 C -2.5250 -1.1843 0.0000 H -3.7318 2.0090 0.0000

C 2.9980 1.1974 0.0000 H 0.0007 -2.4855 0.8885 H -4.5093 -0.3392 0.0000

C 1.6352 1.5020 0.0000 H 0.0007 -2.4855 -0.8885 H -2.8739 -2.2214 0.0000

C -1.1746 -0.8903 0.0000 H 2.8752 -2.2197 0.0000

44
 
Table 3.14: Table of thermodynamic data as a function of temperature for Fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −26.717 189.836 189.836 ∞

100 60.744 273.779 497.492 −22.371 197.252 221.475 −115.684 

200 111.175 330.240 399.935 −13.939 187.976 249.353 −65.123 

250 142.404 358.357 388.796 −7.610 183.477 265.219 −55.413 

298.15 173.708 386.113 386.113 0.000 179.400 281.340 −49.289 

300 174.907 387.191 386.116 0.322 179.249 281.972 −49.095 

350 206.654 416.557 388.363 9.868 175.427 299.402 −44.682 

400 236.336 446.117 393.734 20.953 172.051 317.344 −41.440 

450 263.348 475.540 401.192 33.457 169.086 335.686 −38.965 

500 287.575 504.565 410.082 47.241 166.486 354.349 −37.018 

600 328.409 560.749 430.550 78.119 162.205 392.344 −34.156 

700 360.988 613.911 452.985 112.648 158.995 430.972 −32.159 

800 387.390 663.897 476.258 150.111 156.720 469.985 −30.686 

900 409.134 710.820 499.741 189.971 155.255 509.233 −29.554 

1000 427.270 754.893 523.075 231.818 154.483 548.611 −28.656 

1100 442.539 796.353 546.053 275.330 154.278 588.042 −27.923 

1200 455.489 835.429 568.555 320.249 154.544 627.462 −27.312 

1300 466.538 872.336 590.517 366.365 155.168 666.851 −26.794 

1400 476.014 907.266 611.905 413.504 156.067 706.182 −26.347 

1500 484.182 940.393 632.710 461.524 157.185 745.442 −25.958 

1600 491.255 971.872 652.932 510.304 158.445 784.618 −25.615 

1700 497.408 1001.843 672.582 559.744 159.799 823.698 −25.309 

1800 502.785 1030.430 691.674 609.760 161.204 862.731 −25.035 

1900 507.503 1057.743 710.228 660.279 162.636 901.658 −24.788 

2000 511.660 1083.883 728.262 711.242 164.062 940.523 −24.563 

2100 515.337 1108.937 745.797 762.595 165.438 979.310 −24.358 

2200 518.603 1132.988 762.853 814.296 166.763 1018.036 −24.171 

2300 521.515 1156.106 779.452 866.304 168.027 1056.699 −23.998 

2400 524.119 1178.357 795.612 918.588 169.196 1095.288 −23.838 

2500 526.456 1199.801 811.354 971.119 170.272 1133.887 −23.691 

2600 528.560 1220.491 826.694 1023.872 171.235 1172.386 −23.553 

2700 530.460 1240.475 841.651 1076.824 172.085 1210.883 −23.425 

2800 532.182 1259.798 856.242 1129.958 172.810 1249.367 −23.307 

2900 533.746 1278.501 870.482 1183.255 173.391 1287.798 −23.195 

3000 535.170 1296.620 884.386 1236.702 173.851 1326.223 −23.091 

3100 536.470 1314.190 897.969 1290.285 174.150 1364.600 −22.993 

3200 537.660 1331.241 911.243 1343.993 174.308 1403.005 −22.901 

3300 538.752 1347.803 924.223 1397.814 174.313 1441.425 −22.815 

3400 539.756 1363.901 936.919 1451.740 174.154 1479.808 −22.734 

3500 540.681 1379.561 949.343 1505.763 173.831 1518.188 −22.657 

3600 541.535 1394.805 961.506 1559.874 173.353 1556.619 −22.585 

3700 542.325 1409.653 973.419 1614.067 172.706 1595.079 −22.518 

3800 543.057 1424.126 985.090 1668.337 171.875 1633.523 −22.454 

3900 543.737 1438.241 996.529 1722.677 170.881 1671.973 −22.393 

4000 544.369 1452.015 1007.744 1777.083 169.715 1710.515 −22.337 

4100 544.957 1465.464 1018.745 1831.549 168.358 1749.051 −22.283 

4200 545.506 1478.603 1029.538 1886.073 166.826 1787.618 −22.232 

4300 546.020 1491.445 1040.131 1940.649 165.108 1826.181 −22.183 

4400 546.500 1504.003 1050.532 1995.276 163.213 1864.832 −22.138 

4500 546.949 1516.290 1060.746 2049.948 161.143 1903.557 −22.095 

4600 547.371 1528.316 1070.780 2104.665 158.877 1942.329 −22.055 

4700 547.768 1540.092 1080.641 2159.422 156.418 1981.098 −22.017 

4800 548.140 1551.628 1090.333 2214.217 153.792 2019.973 −21.981 

4900 548.491 1562.934 1099.863 2269.049 150.962 2058.839 −21.947 

5000 548.822 1574.019 1109.236 2323.915 147.974 2097.860 −21.916 

45
 
3.15. 1H-Benz[f]indene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1H-β-Naphthindene 

C13H10 

166.219 g/mol 

268-40-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.48 Å 

7.434 Å 

4.174 Å 

1.544 

Cartesian coordinates:

C

C

C

C

C

C

C

C

-2.8615

-3.6617

-2.8586

-1.4613

-1.4418

-0.2675

-0.3053

0.9358

1.1297

0.0439

-1.2305

0.7000

-0.7361

-1.4252

1.4250

0.7236

-0.0000

0.0000

0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

C

C

C

C

C

H

H

H

0.9549

2.2040

3.3760

3.3571

2.1665

-3.1623

-4.7502

-3.0805

-0.6893

-1.3647

-0.6565

0.7564

1.4327

2.1762

0.0314

-1.8497

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.8884

H

H

H

H

H

H

H

-3.0805

-0.2420

-0.3141

2.2125

4.3396

4.3063

2.1451

-1.8497

-2.5200

2.5200

-2.4605

-1.1763

1.3019

2.5283

-0.8884

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

46
 
Table 3.15: Table of thermodynamic data as a function of temperature for 1H-Benz[f]indene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −26.840 230.632 230.632 ∞

100 60.182 278.827 504.227 −22.540 248.315 272.034 −142.093 

200 112.186 335.468 405.831 −14.072 239.075 299.406 −78.195 

250 143.798 363.856 394.585 −7.682 234.637 315.003 −65.815 

298.15 175.302 391.877 391.877 0.000 230.632 330.853 −57.963 

300 176.506 392.965 391.880 0.325 230.485 331.475 −57.714 

350 208.303 422.583 394.146 9.953 226.744 348.610 −52.026 

400 237.931 452.360 399.562 21.119 223.449 366.245 −47.826 

450 264.836 481.966 407.076 33.700 220.561 384.270 −44.604 

500 288.932 511.140 416.029 47.556 218.033 402.608 −42.059 

600 329.508 567.548 436.621 78.556 213.874 439.934 −38.299 

700 361.869 620.863 459.172 113.184 210.763 477.873 −35.659 

800 388.101 670.955 482.547 150.726 208.568 516.186 −33.703 

900 409.713 717.954 506.120 190.651 207.167 554.723 −32.195 

1000 427.748 762.083 529.533 232.550 206.447 593.385 −30.995 

1100 442.939 803.584 552.579 276.106 206.286 632.096 −30.015 

1200 455.828 842.693 575.141 321.061 206.589 670.791 −29.198 

1300 466.827 879.624 597.156 367.208 207.244 709.452 −28.506 

1400 476.264 914.574 618.592 414.375 208.170 748.054 −27.910 

1500 484.400 947.717 639.438 462.418 209.311 786.582 −27.391 

1600 491.446 979.210 659.698 511.219 210.592 825.024 −26.934 

1700 497.577 1009.192 679.382 560.677 211.964 863.371 −26.528 

1800 502.935 1037.787 698.505 610.708 213.384 901.668 −26.165 

1900 507.637 1065.108 717.086 661.242 214.831 939.859 −25.838 

2000 511.781 1091.254 735.146 712.217 216.269 977.987 −25.542 

2100 515.447 1116.315 752.704 763.582 217.657 1016.036 −25.272 

2200 518.703 1140.370 769.782 815.293 218.992 1054.024 −25.025 

2300 521.606 1163.493 786.401 867.311 220.266 1091.949 −24.798 

2400 524.202 1185.748 802.579 919.604 221.444 1129.799 −24.589 

2500 526.533 1207.195 818.338 972.143 222.528 1167.658 −24.396 

2600 528.631 1227.887 833.694 1024.903 223.498 1205.418 −24.217 

2700 530.526 1247.874 848.666 1077.862 224.355 1243.175 −24.050 

2800 532.243 1267.200 863.270 1131.002 225.086 1280.919 −23.895 

2900 533.802 1285.905 877.523 1184.306 225.674 1318.610 −23.750 

3000 535.223 1304.026 891.440 1237.758 226.139 1356.294 −23.615 

3100 536.520 1321.597 905.034 1291.346 226.443 1393.931 −23.487 

3200 537.707 1338.650 918.319 1345.058 226.605 1431.595 −23.368 

3300 538.796 1355.213 931.308 1398.884 226.615 1469.274 −23.256 

3400 539.797 1371.312 944.014 1452.814 226.461 1506.916 −23.150 

3500 540.720 1386.973 956.447 1506.841 226.141 1544.555 −23.051 

3600 541.572 1402.218 968.619 1560.956 225.667 1582.244 −22.957 

3700 542.360 1417.067 980.540 1615.153 225.024 1619.964 −22.869 

3800 543.090 1431.541 992.218 1669.426 224.196 1657.666 −22.786 

3900 543.768 1445.657 1003.665 1723.769 223.206 1695.374 −22.707 

4000 544.398 1459.432 1014.887 1778.178 222.042 1733.174 −22.632 

4100 544.986 1472.882 1025.895 1832.648 220.689 1770.969 −22.562 

4200 545.533 1486.021 1036.694 1887.174 219.159 1808.795 −22.495 

4300 546.045 1498.864 1047.294 1941.753 217.444 1846.615 −22.431 

4400 546.524 1511.423 1057.700 1996.382 215.551 1884.524 −22.372 

4500 546.973 1523.710 1067.920 2051.057 213.484 1922.508 −22.315 

4600 547.394 1535.736 1077.959 2105.775 211.220 1960.538 −22.262 

4700 547.789 1547.513 1087.825 2160.535 208.763 1998.565 −22.211 

4800 548.161 1559.050 1097.522 2215.332 206.140 2036.697 −22.163 

4900 548.511 1570.356 1107.057 2270.166 203.311 2074.821 −22.117 

5000 548.841 1581.441 1116.434 2325.034 200.325 2113.100 −22.075 

47
 
3.16. Phenalene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1H-Benzonaphthene 

Perinaphthene 

H-Phenalene 

Phenalin 

C13H10 

166.219 g/mol 

203-80-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

9.568 Å 

9.134 Å 

4.169 Å 

1.048 

Cartesian coordinates:

C

C

C

C

C

C

C

C

-1.5997

-0.5497

0.7562

1.0682

2.4144

2.6925

1.6499

0.0213

-1.8110

-2.7547

-2.3439

-0.9583

-0.5051

0.8360

1.7870

-0.0138

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

H

H

H

0.3350

-0.7567

-2.0352

-2.4526

-1.3303

-2.6363

-0.7965

1.5751

1.3779

2.3390

1.9456

0.5216

-0.4623

-2.1657

-3.8215

-3.0717

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

3.2218

3.7297

1.8981

-0.4888

-2.8473

-3.0968

-3.0968

-1.2458

1.1869

2.8543

3.4021

2.6816

0.3394

0.3394

0.0000

0.0000

0.0000

0.0000

0.0000

0.8856

-0.8856

48
 
Table 3.16: Table of thermodynamic data as a function of temperature for Phenalene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −26.482 215.746 215.746 ∞

100 58.925 277.925 500.125 −22.220 233.749 257.557 −134.531 

200 110.703 333.494 403.032 −13.908 224.353 285.080 −74.454 

250 142.141 361.537 391.916 −7.595 219.838 300.784 −62.844 

298.15 173.308 389.238 389.238 0.000 215.746 316.753 −55.493 

300 174.499 390.314 389.241 0.322 215.594 317.380 −55.260 

350 205.988 419.598 391.482 9.840 211.745 334.656 −49.944 

400 235.432 449.053 396.838 20.886 208.330 352.448 −46.024 

450 262.275 478.359 404.270 33.340 205.315 370.646 −43.023 

500 286.408 507.265 413.129 47.068 202.659 389.172 −40.656 

600 327.224 563.232 433.520 77.827 198.258 426.908 −37.165 

700 359.910 616.218 455.872 112.242 194.935 465.296 −34.720 

800 386.464 666.070 479.064 149.605 192.560 504.086 −32.913 

900 408.359 712.893 502.471 189.380 191.010 543.121 −31.521 

1000 426.631 756.892 525.735 231.157 190.167 582.296 −30.415 

1100 442.014 798.296 548.650 274.610 189.904 621.530 −29.513 

1200 455.058 837.331 571.096 319.482 190.122 660.758 −28.761 

1300 466.182 874.206 593.008 365.558 190.707 699.958 −28.124 

1400 475.718 909.112 614.351 412.665 191.574 739.104 −27.576 

1500 483.935 942.220 635.115 460.658 192.664 778.180 −27.098 

1600 491.047 973.685 655.300 509.415 193.902 817.174 −26.677 

1700 497.232 1003.644 674.917 558.836 195.237 856.074 −26.303 

1800 502.634 1032.222 693.980 608.836 196.625 894.927 −25.970 

1900 507.373 1059.527 712.506 659.341 198.044 933.675 −25.668 

2000 511.548 1085.661 730.515 710.291 199.457 972.362 −25.395 

2100 515.240 1110.710 748.027 761.634 200.823 1010.971 −25.146 

2200 518.518 1134.756 765.063 813.326 202.138 1049.520 −24.918 

2300 521.439 1157.871 781.642 865.326 203.395 1088.007 −24.709 

2400 524.052 1180.119 797.785 917.603 204.557 1126.420 −24.515 

2500 526.396 1201.561 813.510 970.127 205.626 1164.842 −24.338 

2600 528.506 1222.248 828.835 1022.874 206.583 1203.165 −24.171 

2700 530.412 1242.230 843.778 1075.822 207.429 1241.487 −24.018 

2800 532.138 1261.552 858.355 1128.951 208.149 1279.795 −23.874 

2900 533.706 1280.253 872.583 1182.244 208.726 1318.051 −23.740 

3000 535.134 1298.371 886.475 1235.687 209.182 1356.301 −23.615 

3100 536.437 1315.940 900.047 1289.267 209.478 1394.503 −23.497 

3200 537.630 1332.990 913.311 1342.971 209.632 1432.733 −23.386 

3300 538.725 1349.551 926.281 1396.790 209.634 1470.978 −23.283 

3400 539.731 1365.648 938.968 1450.713 209.473 1509.186 −23.185 

3500 540.657 1381.307 951.384 1504.733 209.147 1547.391 −23.093 

3600 541.513 1396.550 963.539 1558.842 208.667 1585.648 −23.007 

3700 542.305 1411.398 975.443 1613.034 208.018 1623.934 −22.925 

3800 543.038 1425.870 987.107 1667.301 207.185 1662.204 −22.848 

3900 543.719 1439.985 998.539 1721.640 206.189 1700.478 −22.775 

4000 544.352 1453.759 1009.748 1776.044 205.021 1738.846 −22.707 

4100 544.942 1467.208 1020.742 1830.509 203.663 1777.208 −22.641 

4200 545.492 1480.346 1031.529 1885.031 202.129 1815.601 −22.580 

4300 546.006 1493.188 1042.117 1939.606 200.410 1853.989 −22.521 

4400 546.487 1505.746 1052.512 1994.231 198.513 1892.466 −22.466 

4500 546.937 1518.032 1062.720 2048.902 196.443 1931.017 −22.414 

4600 547.360 1530.058 1072.750 2103.617 194.175 1969.615 −22.365 

4700 547.757 1541.834 1082.605 2158.373 191.715 2008.210 −22.318 

4800 548.130 1553.370 1092.293 2213.168 189.088 2046.910 −22.274 

4900 548.481 1564.676 1101.819 2267.998 186.257 2085.602 −22.232 

5000 548.813 1575.760 1111.187 2322.863 183.268 2124.449 −22.194 

49
 
3.17. Phenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Phenanthrin 

C14H10 

178.229 g/mol 

85-01-8 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.64 Å 

7.956 Å 

3.883 Å 

1.462 

Cartesian coordinates:

C

C

C

C

C

C

C

C

2.8230

3.5237

2.8386

1.4629

1.4114

0.7238

-0.6809

0.6732

-0.8727

0.3120

1.5385

1.5629

-0.8657

0.3605

-2.0957

-2.0982

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

H

H

-1.4146

-0.7224

-1.4571

-2.8329

-3.5225

-2.8262

3.3527

4.6185

-0.8605

0.3632

1.5683

1.5490

0.3250

-0.8623

-1.8321

0.3067

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

3.4073

0.9101

-1.2473

1.2361

-0.9009

-3.3982

-4.6173

-3.3594

2.4740

2.5149

-3.0341

-3.0387

2.5183

2.4866

0.3238

-1.8197

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

50
 
Table 3.17: Table of thermodynamic data as a function of temperature for Phenanthrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −27.943 212.555 212.555 ∞

100 62.305 278.108 513.246 −23.514 219.100 242.986 −126.920 

200 117.051 336.866 410.490 −14.725 209.855 270.524 −70.652 

250 150.497 366.538 398.718 −8.045 205.411 286.205 −59.798 

298.15 183.654 395.882 395.882 0.000 201.400 302.138 −52.932 

300 184.919 397.022 395.885 0.341 201.252 302.763 −52.715 

350 218.314 428.058 398.260 10.429 197.501 319.986 −47.754 

400 249.422 459.270 403.936 22.134 194.193 337.710 −44.099 

450 277.672 490.308 411.811 35.324 191.286 355.826 −41.302 

500 302.974 520.899 421.195 49.852 188.732 374.259 −39.098 

600 345.545 580.051 442.784 82.361 184.504 411.781 −35.848 

700 379.426 635.958 466.427 118.672 181.303 449.930 −33.574 

800 406.817 688.473 490.936 158.030 179.002 488.467 −31.893 

900 429.328 737.731 515.650 199.873 177.485 527.241 −30.600 

1000 448.075 783.964 540.194 243.771 176.641 566.154 −29.572 

1100 463.842 827.431 564.350 289.389 176.348 605.129 −28.735 

1200 477.205 868.379 587.997 336.459 176.514 644.100 −28.036 

1300 488.601 907.038 611.065 384.764 177.028 683.048 −27.445 

1400 498.373 943.614 633.524 434.125 177.809 721.949 −26.936 

1500 506.796 978.293 655.363 484.394 178.802 760.786 −26.492 

1600 514.089 1011.239 676.584 535.447 179.930 799.548 −26.102 

1700 520.434 1042.600 697.200 587.180 181.145 838.223 −25.755 

1800 525.978 1072.508 717.226 639.507 182.404 876.859 −25.445 

1900 530.844 1101.079 736.682 692.353 183.684 915.397 −25.166 

2000 535.131 1128.419 755.591 745.656 184.951 953.882 −24.912 

2100 538.925 1154.622 773.973 799.363 186.162 992.296 −24.682 

2200 542.294 1179.772 791.850 853.427 187.313 1030.657 −24.470 

2300 545.298 1203.945 809.245 907.810 188.399 1068.965 −24.276 

2400 547.985 1227.211 826.179 962.476 189.380 1107.203 −24.097 

2500 550.397 1249.630 842.671 1017.398 190.262 1145.463 −23.933 

2600 552.568 1271.260 858.742 1072.548 191.022 1183.628 −23.779 

2700 554.530 1292.152 874.410 1127.904 191.662 1221.802 −23.637 

2800 556.307 1312.351 889.692 1183.448 192.169 1259.970 −23.505 

2900 557.921 1331.902 904.605 1239.160 192.523 1298.091 −23.381 

3000 559.391 1350.841 919.165 1295.027 192.749 1336.217 −23.265 

3100 560.734 1369.206 933.388 1351.034 192.804 1374.299 −23.156 

3200 561.963 1387.028 947.287 1407.170 192.710 1412.419 −23.055 

3300 563.090 1404.338 960.876 1463.423 192.455 1450.564 −22.960 

3400 564.127 1421.164 974.168 1519.785 192.027 1488.676 −22.870 

3500 565.082 1437.530 987.174 1576.246 191.425 1526.794 −22.786 

3600 565.964 1453.462 999.906 1632.799 190.661 1564.973 −22.707 

3700 566.780 1468.980 1012.375 1689.437 189.719 1603.190 −22.633 

3800 567.536 1484.105 1024.591 1746.153 188.582 1641.399 −22.562 

3900 568.238 1498.856 1036.563 1802.942 187.274 1679.617 −22.495 

4000 568.890 1513.251 1048.301 1859.799 185.785 1717.941 −22.434 

4100 569.498 1527.306 1059.813 1916.719 184.096 1756.266 −22.375 

4200 570.066 1541.036 1071.108 1973.697 182.221 1794.630 −22.319 

4300 570.596 1554.456 1082.194 2030.730 180.152 1832.993 −22.266 

4400 571.091 1567.580 1093.076 2087.815 177.896 1871.457 −22.217 

4500 571.556 1580.419 1103.764 2144.948 175.458 1910.004 −22.170 

4600 571.992 1592.986 1114.263 2202.125 172.811 1948.608 −22.127 

4700 572.401 1605.292 1124.580 2259.345 169.963 1987.213 −22.085 

4800 572.786 1617.347 1134.721 2316.605 166.940 2025.936 −22.046 

4900 573.149 1629.161 1144.692 2373.902 163.701 2064.654 −22.009 

5000 573.491 1640.744 1154.497 2431.234 160.296 2103.541 −21.975 

51
 
3.18. Anthracene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Anthracin 

Paranaphthalene 

C14H10 

178.229 g/mol 

120-12-7 

D2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.60 Å 

7.408 Å 

3.882 Å 

1.566 

Cartesian coordinates:

C

C

C

C

C

C

C

C

-3.6379

-3.6385

-2.4676

-2.4666

-1.2124

-1.2129

-0.0005

0.0005

0.7140

-0.7112

-1.4030

1.4048

0.7112

-0.7103

-1.4041

1.4041

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

H

H

1.2129

1.2124

2.4666

3.6379

3.6384

2.4676

-4.5986

-4.5995

0.7103

-0.7112

-1.4048

-0.7139

0.7113

1.4030

1.2392

-1.2357

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

-2.4580

-2.4561

-0.0009

0.0009

2.4562

4.5986

4.5995

2.4580

-2.4988

2.5007

-2.5011

2.5011

-2.5007

-1.2391

1.2358

2.4988

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

52
 
Table 3.18: Table of thermodynamic data as a function of temperature for Anthracene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −27.941 232.473 232.473 ∞

100 61.835 271.550 507.149 −23.560 248.554 273.095 −142.647 

200 117.379 330.273 404.130 −14.771 239.309 301.296 −78.689 

250 150.994 360.039 392.321 −8.070 234.886 317.305 −66.296 

298.15 184.194 389.475 389.475 0.000 230.900 333.549 −58.435 

300 185.459 390.618 389.479 0.342 230.753 334.185 −58.186 

350 218.815 421.736 391.860 10.457 227.029 351.726 −52.491 

400 249.848 453.010 397.549 22.184 223.743 369.764 −48.285 

450 278.018 484.094 405.442 35.393 220.855 388.193 −45.059 

500 303.250 514.717 414.843 49.937 218.317 406.935 −42.511 

600 345.725 573.910 436.463 82.468 214.111 445.073 −38.746 

700 379.558 629.840 460.134 118.794 210.925 483.835 −36.103 

800 406.929 682.372 484.666 158.165 208.637 522.983 −34.147 

900 429.435 731.642 509.400 200.018 207.130 562.367 −32.638 

1000 448.181 777.887 533.960 243.927 206.297 601.888 −31.439 

1100 463.948 821.364 558.132 289.556 206.015 641.469 −30.460 

1200 477.311 862.321 581.791 336.637 206.192 681.047 −29.645 

1300 488.706 900.988 604.871 384.952 206.716 720.601 −28.953 

1400 498.476 937.572 627.341 434.324 207.508 760.106 −28.359 

1500 506.894 972.257 649.189 484.602 208.510 799.547 −27.842 

1600 514.184 1005.210 670.419 535.665 209.648 838.912 −27.387 

1700 520.525 1036.577 691.043 587.408 210.873 878.189 −26.983 

1800 526.065 1066.489 711.077 639.743 212.140 917.428 −26.623 

1900 530.926 1095.065 730.540 692.598 213.429 956.568 −26.297 

2000 535.210 1122.410 749.455 745.909 214.704 995.653 −26.003 

2100 538.999 1148.616 767.843 799.623 215.922 1034.668 −25.735 

2200 542.365 1173.769 785.726 853.695 217.081 1073.630 −25.491 

2300 545.364 1197.946 803.127 908.084 218.173 1112.537 −25.266 

2400 548.048 1221.214 820.065 962.757 219.161 1151.376 −25.059 

2500 550.456 1243.636 836.563 1017.684 220.048 1190.235 −24.868 

2600 552.625 1265.269 852.638 1072.840 220.814 1228.999 −24.690 

2700 554.583 1286.162 868.309 1128.202 221.460 1267.772 −24.526 

2800 556.357 1306.364 883.595 1183.751 221.972 1306.539 −24.373 

2900 557.969 1325.915 898.513 1239.468 222.331 1345.259 −24.230 

3000 559.437 1344.857 913.077 1295.340 222.562 1383.983 −24.097 

3100 560.777 1363.223 927.303 1351.351 222.621 1422.664 −23.971 

3200 562.004 1381.046 941.205 1407.491 222.531 1461.382 −23.854 

3300 563.129 1398.357 954.797 1463.749 222.281 1500.125 −23.745 

3400 564.164 1415.184 968.092 1520.114 221.856 1538.836 −23.641 

3500 565.117 1431.552 981.101 1576.579 221.258 1577.551 −23.543 

3600 565.997 1447.484 993.835 1633.135 220.497 1616.328 −23.452 

3700 566.812 1463.003 1006.307 1689.776 219.558 1655.143 −23.366 

3800 567.566 1478.129 1018.525 1746.496 218.425 1693.949 −23.284 

3900 568.267 1492.881 1030.500 1803.288 217.120 1732.765 −23.207 

4000 568.918 1507.277 1042.240 1860.147 215.633 1771.687 −23.135 

4100 569.525 1521.332 1053.754 1917.070 213.947 1810.609 −23.067 

4200 570.091 1535.063 1065.051 1974.051 212.075 1849.569 −23.002 

4300 570.620 1548.484 1076.138 2031.087 210.009 1888.530 −22.941 

4400 571.115 1561.608 1087.023 2088.174 207.755 1927.591 −22.883 

4500 571.579 1574.448 1097.713 2145.309 205.319 1966.736 −22.829 

4600 572.014 1587.015 1108.214 2202.489 202.675 2005.937 −22.778 

4700 572.422 1599.322 1118.532 2259.711 199.829 2045.139 −22.729 

4800 572.806 1611.377 1128.675 2316.972 196.807 2084.459 −22.683 

4900 573.168 1623.192 1138.647 2374.271 193.570 2123.774 −22.639 

5000 573.509 1634.775 1148.454 2431.605 190.167 2163.258 −22.599 

53
 
3.19. 5H-Benz[fg]acenaphthylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C15H10 

190.240 g/mol 

194-27-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

10.74 Å 

9.175 Å 

4.169 Å 

1.170 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

-1.1410

-0.3600

1.0638

1.6927

0.8745

-0.5050

-1.1639

-0.4072

1.0158

-1.2736

-2.4128

-2.3721

-1.1547

0.0123

-0.0022

1.2605

2.4183

2.4028

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

H

H

H

1.6679

-2.6311

-3.2738

-2.6163

3.0755

3.0609

3.9506

3.9221

1.5638

1.1965

-1.2964

0.0485

1.2182

-0.6468

0.7179

-1.2932

1.3828

3.3501

0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

H

H

H

H

H

H

H

-0.9148

-0.8468

1.6275

-3.1524

-4.3704

-2.9900

-2.9900

3.3897

-3.3946

-3.3101

2.1739

0.0377

-1.8611

-1.8611

0.0000

0.0000

0.0000

0.0000

-0.0000

0.8857

-0.8857

54
 
Table 3.19: Table of thermodynamic data as a function of temperature for 5HBenz[fg]acenaphthylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −28.804 330.939 330.939 ∞

100 62.401 283.855 528.278 −24.442 348.702 372.108 −194.365 

200 121.889 344.062 421.145 −15.417 339.367 399.213 −104.262 

250 157.632 375.065 408.811 −8.436 334.928 414.689 −86.643 

298.15 192.733 405.835 405.835 0.000 330.939 430.421 −75.406 

300 194.068 407.032 405.839 0.358 330.792 431.038 −75.049 

350 229.243 439.615 408.332 10.949 327.073 448.047 −66.866 

400 261.938 472.392 414.291 23.240 323.799 465.553 −60.794 

450 291.606 504.987 422.561 37.092 320.926 483.447 −56.116 

500 318.174 537.113 432.415 52.349 318.403 501.654 −52.406 

600 362.871 599.232 455.085 86.488 314.227 538.716 −46.898 

700 398.414 657.940 479.913 124.619 311.073 576.397 −43.010 

800 427.090 713.078 505.650 165.943 308.817 614.458 −40.119 

900 450.590 764.783 531.601 209.865 307.344 652.752 −37.884 

1000 470.094 813.298 557.370 255.928 306.542 691.179 −36.103 

1100 486.443 858.892 582.730 303.779 306.288 729.664 −34.648 

1200 500.253 901.827 607.550 353.132 306.486 768.142 −33.436 

1300 511.996 942.345 631.760 403.760 307.024 806.595 −32.409 

1400 522.039 980.665 655.325 455.475 307.819 845.000 −31.527 

1500 530.675 1016.983 678.236 508.121 308.815 883.340 −30.760 

1600 538.137 1051.476 700.495 561.571 309.935 921.605 −30.087 

1700 544.618 1084.300 722.114 615.716 311.130 959.783 −29.490 

1800 550.272 1115.593 743.111 670.467 312.356 997.926 −28.958 

1900 555.227 1145.480 763.508 725.747 313.591 1035.971 −28.480 

2000 559.588 1174.073 783.327 781.493 314.802 1073.966 −28.049 

2100 563.443 1201.470 802.590 837.648 315.942 1111.894 −27.656 

2200 566.863 1227.762 821.323 894.167 317.011 1149.772 −27.298 

2300 569.909 1253.029 839.547 951.008 318.002 1187.600 −26.971 

2400 572.632 1277.343 857.285 1008.138 318.877 1225.363 −26.669 

2500 575.075 1300.769 874.559 1065.525 319.639 1263.154 −26.392 

2600 577.273 1323.367 891.389 1123.145 320.269 1300.852 −26.134 

2700 579.258 1345.192 907.794 1180.973 320.767 1338.568 −25.896 

2800 581.055 1366.291 923.795 1238.990 321.119 1376.282 −25.674 

2900 582.686 1386.710 939.407 1297.178 321.307 1413.955 −25.468 

3000 584.171 1406.489 954.648 1355.522 321.356 1451.639 −25.275 

3100 585.527 1425.667 969.535 1414.008 321.222 1489.282 −25.094 

3200 586.768 1444.276 984.081 1472.624 320.928 1526.972 −24.925 

3300 587.906 1462.350 998.302 1531.358 320.462 1564.696 −24.767 

3400 588.952 1479.916 1012.210 1590.202 319.811 1602.389 −24.617 

3500 589.915 1497.002 1025.818 1649.146 318.975 1640.094 −24.477 

3600 590.805 1513.634 1039.138 1708.183 317.967 1677.872 −24.345 

3700 591.627 1529.832 1052.182 1767.305 316.769 1715.693 −24.221 

3800 592.390 1545.620 1064.961 1826.506 315.365 1753.512 −24.103 

3900 593.097 1561.017 1077.484 1885.781 313.780 1791.345 −23.992 

4000 593.755 1576.041 1089.761 1945.124 312.003 1829.297 −23.888 

4100 594.368 1590.710 1101.801 2004.530 310.014 1867.254 −23.789 

4200 594.939 1605.040 1113.613 2063.996 307.830 1905.257 −23.695 

4300 595.473 1619.046 1125.205 2123.517 305.441 1943.265 −23.605 

4400 595.972 1632.741 1136.584 2183.089 302.853 1981.382 −23.522 

4500 596.440 1646.140 1147.760 2242.710 300.074 2019.593 −23.442 

4600 596.879 1659.254 1158.737 2302.376 297.075 2057.870 −23.367 

4700 597.291 1672.095 1169.523 2362.085 293.864 2096.151 −23.296 

4800 597.679 1684.674 1180.125 2421.834 290.468 2134.562 −23.228 

4900 598.044 1697.001 1190.548 2481.620 286.844 2172.970 −23.164 

5000 598.388 1709.087 1200.798 2541.442 283.046 2211.562 −23.104 

55
 
3.20. 4H-Cyclopenta[def]phenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzo[def]fluorene 

Cyclopentaphenanthrene 

4,5-Methylenephenanthrene 

4,5-Phenanthrylenemethane 

C15H10 

190.240 g/mol 

203-64-5 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.31 Å 

8.742 Å 

4.178 Å 

1.293 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

-0.1933

1.0786

2.9216

3.3251

2.4263

1.5414

0.7034

-0.4827

0.8804

2.2870

1.4535

-0.7034

0.6203

1.7178

-1.0129

0.0901

-2.4109

-2.2957

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

C

C

C

C

C

C

H

H

H

-1.3495

-0.7086

-1.3073

-2.6802

-3.3819

-2.7621

-0.2484

-0.2484

3.6595

-1.2571

-0.0292

1.2520

1.2863

0.0535

-1.1837

2.9394

2.9394

-1.5120

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.8895

0.8895

0.0000

H

H

H

H

H

H

H

4.3979

2.8147

-0.9534

1.5104

-3.2343

-4.4771

-3.3539

0.8435

2.7403

-3.4001

-3.1919

2.2293

0.0933

-2.1046

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

56
 
Table 3.20: Table of thermodynamic data as a function of temperature for 4HCyclopenta[def]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −28.283 255.665 255.665 ∞

100 60.304 276.463 516.818 −24.036 273.834 297.979 −155.645 

200 119.823 335.244 411.321 −15.215 264.294 325.904 −85.116 

250 155.571 365.786 399.141 −8.339 259.751 341.832 −71.420 

298.15 190.743 396.198 396.198 0.000 255.665 358.020 −62.722 

300 192.082 397.382 396.202 0.354 255.514 358.655 −62.446 

350 227.387 429.669 398.671 10.849 251.699 376.154 −56.137 

400 260.239 462.208 404.579 23.052 248.336 394.163 −51.471 

450 290.068 494.613 412.785 36.822 245.382 412.572 −47.889 

500 316.785 526.584 422.571 52.006 242.786 431.302 −45.057 

600 361.735 588.474 445.107 86.020 238.485 469.429 −40.867 

700 397.470 647.021 469.812 124.047 235.226 508.194 −37.921 

800 426.291 702.043 495.438 165.284 232.884 547.353 −35.738 

900 449.902 753.661 521.293 209.132 231.336 586.754 −34.054 

1000 469.494 802.108 546.977 255.131 230.471 626.298 −32.714 

1100 485.915 847.648 572.262 302.925 230.160 665.905 −31.621 

1200 499.786 890.540 597.015 352.229 230.309 705.509 −30.709 

1300 511.579 931.022 621.166 402.813 230.803 745.093 −29.938 

1400 521.665 969.313 644.678 454.488 231.558 784.631 −29.274 

1500 530.338 1005.607 667.541 507.099 232.519 824.108 −28.697 

1600 537.832 1040.079 689.757 560.516 233.606 863.511 −28.190 

1700 544.341 1072.885 711.336 614.633 234.772 902.830 −27.740 

1800 550.019 1104.163 732.298 669.357 235.972 942.115 −27.339 

1900 554.996 1134.037 752.662 724.613 237.183 981.304 −26.977 

2000 559.376 1162.619 772.451 780.336 238.371 1020.444 −26.651 

2100 563.248 1190.006 791.687 836.471 239.491 1059.517 −26.354 

2200 566.683 1216.289 810.393 892.971 240.541 1098.542 −26.082 

2300 569.743 1241.548 828.594 949.795 241.515 1137.519 −25.833 

2400 572.478 1265.855 846.310 1006.909 242.374 1176.429 −25.604 

2500 574.931 1289.275 863.563 1064.282 243.121 1215.370 −25.393 

2600 577.139 1311.868 880.373 1121.887 243.737 1254.218 −25.197 

2700 579.133 1333.688 896.761 1179.702 244.222 1293.083 −25.016 

2800 580.937 1354.783 912.744 1237.707 244.562 1331.948 −24.847 

2900 582.576 1375.198 928.341 1295.884 244.739 1370.772 −24.690 

3000 584.068 1394.973 943.568 1354.218 244.777 1409.607 −24.543 

3100 585.430 1414.147 958.440 1412.694 244.633 1448.402 −24.405 

3200 586.676 1432.754 972.973 1471.300 244.330 1487.245 −24.276 

3300 587.819 1450.825 987.181 1530.025 243.855 1526.120 −24.156 

3400 588.870 1468.389 1001.077 1588.861 243.195 1564.967 −24.042 

3500 589.838 1485.473 1014.674 1647.797 242.351 1603.824 −23.935 

3600 590.731 1502.102 1027.983 1706.826 241.336 1642.755 −23.835 

3700 591.558 1518.299 1041.017 1765.941 240.130 1681.730 −23.741 

3800 592.323 1534.085 1053.786 1825.135 238.720 1720.702 −23.652 

3900 593.034 1549.480 1066.299 1884.404 237.128 1759.689 −23.568 

4000 593.695 1564.503 1078.568 1943.740 235.345 1798.795 −23.489 

4100 594.310 1579.170 1090.599 2003.141 233.351 1837.906 −23.415 

4200 594.884 1593.499 1102.403 2062.601 231.161 1877.063 −23.344 

4300 595.420 1607.503 1113.987 2122.117 228.766 1916.225 −23.277 

4400 595.922 1621.197 1125.360 2181.684 226.174 1955.497 −23.214 

4500 596.392 1634.594 1136.528 2241.300 223.390 1994.862 −23.155 

4600 596.833 1647.707 1147.498 2300.961 220.386 2034.293 −23.100 

4700 597.247 1660.547 1158.278 2360.666 217.170 2073.729 −23.046 

4800 597.636 1673.126 1168.874 2420.410 213.770 2113.294 −22.997 

4900 598.003 1685.452 1179.291 2480.192 210.142 2152.858 −22.949 

5000 598.349 1697.537 1189.535 2540.010 206.340 2192.604 −22.906 

57
 
3.21. Fluoranthene
 

Other names: Benzo[jk]fluorene 

Idryl 

1,2-(1,8-Naphthalenediyl)benzene 

Benz[a]acenaphthylene 

1,2-Benzoacenaphthylene 

Formula: C16H10 

Mass: 202.251 g/mol 

CAS Number: 206-44-0 

Point Group: C2v 

Length: 11.11 Å 

Width: 9.199 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.208 

Cartesian coordinates:

C 1.1635 0.9138 0.0000 C -0.3334 -2.4824 0.0000 H 4.3759 1.9609 0.0000

C 1.3924 -0.4999 0.0000 C -0.8897 -0.1442 0.0000 H 2.0538 2.8773 0.0000

C 2.6774 -1.0021 0.0000 C -0.2865 1.1516 0.0000 H -3.7436 -1.9596 0.0000

C 3.7453 -0.0958 0.0000 C -1.0999 2.2501 0.0000 H -2.0660 -3.7774 0.0000

C 3.5235 1.2736 0.0000 C -2.5088 2.0455 0.0000 H 0.3717 -3.3193 0.0000

C 2.2240 1.7961 0.0000 C -3.0820 0.7963 0.0000 H -0.6948 3.2667 0.0000

C 0.0918 -1.1832 0.0000 C -2.2603 -0.3661 0.0000 H -3.1526 2.9321 0.0000

C -2.6731 -1.7285 0.0000 H 2.8582 -2.0816 0.0000 H -4.1707 0.6774 0.0000

C -1.7349 -2.7329 0.0000 H 4.7712 -0.4789 0.0000

58
 
Table 3.21: Table of thermodynamic data as a function of temperature for Fluoranthene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −30.304 288.295 288.295 ∞

100 66.973 284.681 541.957 −25.728 299.868 323.287 −168.864 

200 128.115 348.544 429.373 −16.166 290.744 350.310 −91.490 

250 165.253 381.079 416.444 −8.841 286.353 365.709 −76.409 

298.15 201.943 413.326 413.326 0.000 282.400 381.360 −66.811 

300 203.341 414.579 413.329 0.375 282.254 381.974 −66.506 

350 240.184 448.718 415.941 11.472 278.570 398.892 −59.530 

400 274.432 483.059 422.185 24.350 275.331 416.302 −54.362 

450 305.486 517.208 430.849 38.861 272.489 434.097 −50.388 

500 333.257 550.859 441.173 54.843 269.993 452.202 −47.240 

600 379.868 615.907 464.921 90.592 265.849 489.052 −42.575 

700 416.806 677.345 490.924 130.495 262.694 526.519 −39.289 

800 446.514 735.010 517.870 173.713 260.411 564.367 −36.849 

900 470.800 789.050 545.031 219.618 258.886 602.452 −34.965 

1000 490.921 839.728 571.994 267.734 258.014 640.678 −33.465 

1100 507.768 887.331 598.519 317.693 257.674 678.971 −32.241 

1200 521.990 932.139 624.472 369.201 257.776 717.264 −31.221 

1300 534.078 974.411 649.780 422.020 258.206 755.541 −30.357 

1400 544.414 1014.378 674.409 475.958 258.884 793.777 −29.616 

1500 553.302 1052.250 698.347 530.855 259.757 831.959 −28.971 

1600 560.982 1088.210 721.599 586.578 260.745 870.073 −28.404 

1700 567.653 1122.424 744.179 643.017 261.802 908.108 −27.902 

1800 573.474 1155.039 766.106 700.080 262.883 946.118 −27.455 

1900 578.575 1186.185 787.401 757.688 263.967 984.037 −27.053 

2000 583.066 1215.978 808.091 815.775 265.020 1021.915 −26.689 

2100 587.036 1244.524 828.199 874.284 265.995 1059.734 −26.359 

2200 590.559 1271.916 847.749 933.167 266.891 1097.510 −26.058 

2300 593.697 1298.238 866.767 992.383 267.704 1135.245 −25.782 

2400 596.503 1323.566 885.276 1051.896 268.392 1172.920 −25.527 

2500 599.020 1347.968 903.299 1111.674 268.960 1210.637 −25.294 

2600 601.285 1371.507 920.857 1171.691 269.387 1248.263 −25.077 

2700 603.330 1394.239 937.971 1231.924 269.676 1285.918 −24.877 

2800 605.182 1416.215 954.661 1292.351 269.810 1323.580 −24.691 

2900 606.864 1437.481 970.945 1352.955 269.772 1361.206 −24.517 

3000 608.395 1458.081 986.841 1413.719 269.587 1398.853 −24.356 

3100 609.793 1478.053 1002.366 1474.629 269.209 1436.464 −24.204 

3200 611.072 1497.434 1017.536 1535.673 268.663 1474.132 −24.062 

3300 612.246 1516.256 1032.365 1596.840 267.938 1511.844 −23.930 

3400 613.324 1534.549 1046.867 1658.119 267.017 1549.530 −23.805 

3500 614.318 1552.343 1061.056 1719.502 265.903 1587.235 −23.688 

3600 615.235 1569.662 1074.945 1780.980 264.608 1625.024 −23.578 

3700 616.083 1586.530 1088.545 1842.547 263.115 1662.865 −23.475 

3800 616.869 1602.971 1101.867 1904.195 261.406 1700.711 −23.377 

3900 617.599 1619.004 1114.922 1965.919 259.507 1738.576 −23.285 

4000 618.278 1634.649 1127.720 2027.713 257.407 1776.573 −23.199 

4100 618.909 1649.923 1140.271 2089.573 255.086 1814.581 −23.118 

4200 619.499 1664.845 1152.584 2151.494 252.560 1852.643 −23.041 

4300 620.050 1679.428 1164.668 2213.471 249.819 1890.715 −22.967 

4400 620.565 1693.689 1176.529 2275.502 246.871 1928.908 −22.899 

4500 621.047 1707.640 1188.177 2337.583 243.723 1967.204 −22.834 

4600 621.500 1721.295 1199.619 2399.711 240.345 2005.576 −22.774 

4700 621.925 1734.666 1210.861 2461.882 236.744 2043.956 −22.716 

4800 622.325 1747.764 1221.911 2524.095 232.950 2082.478 −22.662 

4900 622.702 1760.600 1232.774 2586.347 228.918 2121.001 −22.610 

5000 623.057 1773.183 1243.457 2648.635 224.703 2159.720 −22.562 

59
 
3.22. Acephenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Cyclopenta[jk]phenanthrene 

C16H10 

202.251 g/mol 

201-06-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.64 Å 

9.023 Å 

3.886 Å 

1.290 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

-2.2605

-3.2000

-0.9164

0.3572

1.4409

1.2102

2.3052

3.5952

3.8292

2.1109

1.1254

1.5074

1.9664

1.0060

-0.3907

-1.2758

-0.7925

0.5909

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

2.7722

-0.1506

-1.1404

-2.5340

-2.9425

-1.9486

-0.5953

-2.4328

-4.2814

1.4744

-0.8822

0.0826

-0.1885

-1.5005

-2.5073

-2.2248

3.1853

1.2466

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

0.5944

2.1079

4.4440

4.8588

2.9581

-4.0020

-2.2737

0.1489

3.0358

-2.3560

-1.4841

0.9633

2.5548

-1.7729

-3.5535

-3.0312

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

60
 
Table 3.22: Table of thermodynamic data as a function of temperature for Acephenanthrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −30.397 322.265 322.265 ∞

100 66.406 290.337 548.731 −25.839 339.622 362.475 −189.334 

200 128.787 354.218 435.557 −16.268 330.508 388.938 −101.578 

250 166.323 386.949 422.544 −8.899 326.161 404.049 −84.420 

298.15 203.244 419.406 419.406 0.000 322.265 419.413 −73.478 

300 204.648 420.667 419.410 0.377 322.122 420.015 −73.130 

350 241.597 455.017 422.038 11.543 318.506 436.624 −65.161 

400 275.858 489.549 428.319 24.492 315.338 453.714 −59.248 

450 306.867 523.863 437.032 39.074 312.567 471.180 −54.692 

500 334.561 557.657 447.410 55.123 310.139 488.949 −51.079 

600 380.975 622.925 471.271 90.992 306.115 525.107 −45.714 

700 417.711 684.518 497.381 130.996 303.060 561.864 −41.926 

800 447.242 742.292 524.424 174.295 300.858 598.989 −39.109 

900 471.379 796.409 551.671 220.265 299.398 636.342 −36.932 

1000 491.382 847.141 578.708 268.433 298.579 673.829 −35.197 

1100 508.134 894.784 605.299 318.433 298.280 711.378 −33.780 

1200 522.282 939.621 631.309 369.974 298.414 748.924 −32.599 

1300 534.313 981.913 656.668 422.819 298.871 786.452 −31.599 

1400 544.604 1021.897 681.341 476.778 299.570 823.937 −30.741 

1500 553.456 1059.780 705.318 531.692 300.460 861.367 −29.995 

1600 561.109 1095.749 728.606 587.430 301.462 898.727 −29.340 

1700 567.757 1129.970 751.217 643.881 302.531 936.008 −28.759 

1800 573.560 1162.590 773.172 700.953 303.621 973.264 −28.243 

1900 578.648 1193.741 794.494 758.569 304.713 1010.427 −27.778 

2000 583.127 1223.538 815.206 816.662 305.773 1047.550 −27.359 

2100 587.088 1252.086 835.335 875.177 306.753 1084.612 −26.978 

2200 590.603 1279.480 854.905 934.065 307.654 1121.632 −26.630 

2300 593.735 1305.804 873.941 993.285 308.471 1158.611 −26.312 

2400 596.535 1331.133 892.466 1052.801 309.162 1195.529 −26.019 

2500 599.048 1355.537 910.504 1112.582 309.734 1232.489 −25.751 

2600 601.309 1379.077 928.076 1172.602 310.164 1269.358 −25.501 

2700 603.351 1401.810 945.203 1232.837 310.454 1306.256 −25.271 

2800 605.201 1423.786 961.905 1293.266 310.590 1343.161 −25.056 

2900 606.880 1445.053 978.201 1353.871 310.554 1380.030 −24.857 

3000 608.410 1465.653 994.108 1414.637 310.371 1416.919 −24.670 

3100 609.806 1485.626 1009.643 1475.549 309.994 1453.773 −24.495 

3200 611.084 1505.007 1024.821 1536.594 309.450 1490.684 −24.332 

3300 612.256 1523.829 1039.659 1597.762 308.726 1527.639 −24.180 

3400 613.333 1542.123 1054.170 1659.042 307.806 1564.567 −24.036 

3500 614.326 1559.917 1068.367 1720.426 306.692 1601.515 −23.901 

3600 615.242 1577.236 1082.262 1781.905 305.398 1638.547 −23.774 

3700 616.090 1594.105 1095.869 1843.472 303.906 1675.630 −23.655 

3800 616.875 1610.545 1109.198 1905.121 302.197 1712.718 −23.542 

3900 617.605 1626.578 1122.259 1966.845 300.299 1749.826 −23.436 

4000 618.283 1642.223 1135.063 2028.640 298.199 1787.066 −23.336 

4100 618.914 1657.498 1147.620 2090.500 295.879 1824.316 −23.242 

4200 619.503 1672.420 1159.938 2152.421 293.353 1861.621 −23.152 

4300 620.053 1687.004 1172.027 2214.400 290.613 1898.935 −23.067 

4400 620.568 1701.264 1183.894 2276.431 287.665 1936.371 −22.987 

4500 621.051 1715.216 1195.546 2338.512 284.518 1973.909 −22.912 

4600 621.503 1728.871 1206.992 2400.640 281.139 2011.523 −22.841 

4700 621.928 1742.241 1218.239 2462.812 277.539 2049.146 −22.773 

4800 622.328 1755.339 1229.293 2525.025 273.745 2086.910 −22.710 

4900 622.704 1768.175 1240.160 2587.277 269.713 2124.676 −22.649 

5000 623.059 1780.759 1250.846 2649.565 265.498 2162.638 −22.592 

61
 
3.23. Aceanthrylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Cyclopenta[de]anthracene 

C16H10 

202.251 g/mol 

202-03-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.64 Å 

8.578 Å 

3.884 Å 

1.357 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

-2.7714

-1.4424

-1.2954

-2.4624

-3.7033

-3.8588

-0.0003

1.0775

0.9636

-1.4524

-0.9129

0.5123

1.3381

0.7805

-0.6353

1.0303

0.1266

-1.2653

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

-0.3377

2.2042

3.3929

3.4817

2.3262

1.9561

0.5968

0.0098

2.6831

-1.7808

-1.9846

-1.3087

0.1222

0.8406

2.2655

2.3750

3.2916

3.0747

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

2.1771

4.3333

4.4656

-0.4959

-2.3261

-4.6003

-4.8714

-2.8904

-3.0795

-1.8712

0.6009

-2.8657

2.4257

1.4083

-1.0517

-2.5421

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

62
 
Table 3.23: Table of thermodynamic data as a function of temperature for Aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −30.549 350.050 350.050 ∞

100 66.716 290.507 550.320 −25.981 367.264 390.100 −203.763 

200 129.552 354.748 436.524 −16.355 358.204 416.529 −108.784 

250 167.230 387.667 423.443 −8.944 353.900 431.609 −90.178 

298.15 204.199 420.289 420.289 0.000 350.050 446.934 −78.299 

300 205.604 421.556 420.293 0.379 349.908 447.534 −77.921 

350 242.537 456.052 422.933 11.592 346.339 464.095 −69.261 

400 276.751 490.707 429.239 24.587 343.218 481.130 −62.828 

450 307.698 525.123 437.985 39.212 340.490 498.536 −57.867 

500 335.327 559.001 448.398 55.301 338.101 516.239 −53.930 

600 381.620 624.398 472.330 91.241 334.147 552.257 −48.077 

700 418.255 686.083 498.506 131.304 331.152 588.861 −43.940 

800 447.703 743.924 525.607 174.653 329.001 625.826 −40.861 

900 471.774 798.091 552.907 220.666 327.583 663.013 −38.479 

1000 491.723 848.862 579.991 268.871 326.801 700.331 −36.581 

1100 508.432 896.535 606.623 318.903 326.533 737.706 −35.030 

1200 522.544 941.396 632.670 370.471 326.695 775.076 −33.737 

1300 534.544 983.708 658.061 423.341 327.177 812.425 −32.643 

1400 544.810 1023.708 682.763 477.322 327.898 849.730 −31.703 

1500 553.640 1061.604 706.767 532.255 328.807 886.978 −30.887 

1600 561.274 1097.585 730.079 588.010 329.827 924.155 −30.170 

1700 567.906 1131.816 752.712 644.477 330.911 961.252 −29.535 

1800 573.695 1164.444 774.686 701.563 332.016 998.322 −28.970 

1900 578.771 1195.601 796.026 759.192 333.121 1035.300 −28.462 

2000 583.240 1225.404 816.755 817.297 334.192 1072.236 −28.003 

2100 587.191 1253.958 836.899 875.823 335.183 1109.112 −27.587 

2200 590.698 1281.356 856.483 934.721 336.094 1145.944 −27.208 

2300 593.823 1307.684 875.532 993.950 336.920 1182.735 −26.860 

2400 596.616 1333.017 894.070 1053.474 337.620 1219.466 −26.540 

2500 599.123 1357.424 912.119 1113.263 338.199 1256.236 −26.247 

2600 601.379 1380.967 929.701 1173.290 338.636 1292.917 −25.974 

2700 603.417 1403.702 946.838 1233.532 338.933 1329.626 −25.723 

2800 605.262 1425.681 963.549 1293.967 339.076 1366.341 −25.489 

2900 606.937 1446.950 979.854 1354.579 339.045 1403.021 −25.271 

3000 608.463 1467.552 995.769 1415.350 338.867 1439.720 −25.067 

3100 609.856 1487.526 1011.311 1476.267 338.496 1476.384 −24.876 

3200 611.131 1506.909 1026.497 1537.317 337.957 1513.105 −24.698 

3300 612.300 1525.733 1041.342 1598.490 337.237 1549.869 −24.532 

3400 613.376 1544.028 1055.859 1659.774 336.322 1586.608 −24.375 

3500 614.366 1561.823 1070.062 1721.162 335.212 1623.364 −24.227 

3600 615.280 1579.143 1083.964 1782.645 333.922 1660.206 −24.088 

3700 616.126 1596.013 1097.576 1844.216 332.433 1697.099 −23.958 

3800 616.910 1612.454 1110.910 1905.868 330.728 1733.996 −23.835 

3900 617.637 1628.488 1123.976 1967.596 328.833 1770.912 −23.718 

4000 618.314 1644.134 1136.786 2029.394 326.737 1807.961 −23.609 

4100 618.944 1659.410 1149.347 2091.257 324.419 1845.021 −23.505 

4200 619.531 1674.332 1161.670 2153.181 321.896 1882.135 −23.407 

4300 620.080 1688.916 1173.762 2215.162 319.159 1919.258 −23.314 

4400 620.594 1703.177 1185.633 2277.196 316.214 1956.502 −23.226 

4500 621.075 1717.129 1197.289 2339.280 313.069 1993.849 −23.144 

4600 621.527 1730.785 1208.739 2401.410 309.693 2031.271 −23.065 

4700 621.951 1744.156 1219.989 2463.584 306.096 2068.703 −22.991 

4800 622.350 1757.255 1231.046 2525.799 302.304 2106.275 −22.920 

4900 622.725 1770.091 1241.917 2588.053 298.274 2143.849 −22.853 

5000 623.079 1782.675 1252.607 2650.343 294.061 2181.620 −22.791 

63
 
3.24. Pyrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzo[def]phenanthrene 

Pyren 

C16H10 

202.251 g/mol 

129-00-0 

D2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.60 Å 

9.200 Å 

3.884 Å 

1.261 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

2.8191

3.5055

2.8195

1.4217

0.6766

-0.6759

1.4214

0.7162

-0.6766

-1.2092

-0.0005

1.2084

1.2242

2.4582

2.4583

-1.2245

-0.0001

-2.4582

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

0.6760

-1.4217

-0.7162

-1.4214

-2.8192

-3.5055

-2.8195

3.3722

4.6007

-2.4584

-1.2242

0.0001

1.2246

1.2092

0.0005

-1.2084

-2.1552

-0.0007

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

3.3727

1.2411

-1.2401

-1.2412

1.2402

-3.3722

-4.6007

-3.3728

2.1543

3.3977

3.3980

-3.3977

-3.3980

2.1552

0.0006

-2.1543

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

64
 
Table 3.24: Table of thermodynamic data as a function of temperature for Pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −29.534 231.159 231.159 ∞

100 62.084 274.030 526.290 −25.226 243.470 267.954 −139.962 

200 125.953 335.323 415.414 −16.018 233.992 296.202 −77.358 

250 163.825 367.466 402.589 −8.781 229.513 312.273 −65.244 

298.15 200.815 399.491 399.491 0.000 225.500 328.585 −57.566 

300 202.220 400.737 399.495 0.373 225.352 329.224 −57.322 

350 239.182 434.713 402.093 11.417 221.615 346.839 −51.762 

400 273.486 468.925 408.309 24.246 218.327 364.953 −47.657 

450 304.585 502.965 416.938 38.712 215.440 383.457 −44.510 

500 332.407 536.524 427.224 54.650 212.900 402.277 −42.025 

600 379.135 601.427 450.895 90.319 208.676 440.568 −38.354 

700 416.194 662.761 476.825 130.155 205.454 479.488 −35.779 

800 446.012 720.352 503.705 173.317 203.115 518.799 −33.873 

900 470.389 774.338 530.809 219.177 201.545 558.352 −32.405 

1000 490.586 824.976 557.720 267.256 200.636 598.052 −31.238 

1100 507.493 872.550 584.201 317.184 200.265 637.821 −30.287 

1200 521.762 917.337 610.115 368.667 200.342 677.593 −29.494 

1300 533.888 959.592 635.388 421.466 200.752 717.351 −28.823 

1400 544.255 999.547 659.985 475.386 201.412 757.070 −28.246 

1500 553.167 1037.408 683.896 530.268 202.270 796.735 −27.744 

1600 560.867 1073.360 707.123 585.979 203.246 836.334 −27.303 

1700 567.554 1107.568 729.681 642.408 204.293 875.854 −26.911 

1800 573.388 1140.177 751.587 699.461 205.364 915.351 −26.562 

1900 578.500 1171.319 772.865 757.061 206.440 954.756 −26.248 

2000 583.000 1201.109 793.538 815.141 207.486 994.121 −25.963 

2100 586.978 1229.651 813.631 873.644 208.455 1033.426 −25.705 

2200 590.507 1257.041 833.167 932.522 209.346 1072.690 −25.468 

2300 593.651 1283.361 852.172 991.733 210.154 1111.913 −25.252 

2400 596.461 1308.687 870.670 1051.241 210.837 1151.076 −25.052 

2500 598.982 1333.087 888.681 1111.015 211.401 1190.280 −24.869 

2600 601.251 1356.625 906.229 1171.029 211.825 1229.395 −24.698 

2700 603.299 1379.355 923.334 1231.258 212.110 1268.538 −24.541 

2800 605.153 1401.330 940.015 1291.682 212.241 1307.688 −24.395 

2900 606.838 1422.595 956.291 1352.283 212.200 1346.804 −24.258 

3000 608.371 1443.194 972.179 1413.045 212.013 1385.939 −24.131 

3100 609.771 1463.166 987.697 1473.953 211.633 1425.038 −24.011 

3200 611.051 1482.546 1002.860 1534.995 211.085 1464.196 −23.900 

3300 612.226 1501.367 1017.682 1596.159 210.357 1503.396 −23.796 

3400 613.306 1519.660 1032.179 1657.437 209.435 1542.571 −23.698 

3500 614.301 1537.453 1046.362 1718.818 208.319 1581.765 −23.606 

3600 615.219 1554.771 1060.245 1780.294 207.022 1621.044 −23.520 

3700 616.068 1571.639 1073.840 1841.859 205.527 1660.373 −23.440 

3800 616.855 1588.079 1087.157 1903.506 203.817 1699.708 −23.364 

3900 617.586 1604.112 1100.207 1965.229 201.917 1739.062 −23.292 

4000 618.265 1619.757 1113.001 2027.022 199.816 1778.549 −23.225 

4100 618.898 1635.031 1125.548 2088.880 197.493 1818.046 −23.162 

4200 619.488 1649.952 1137.857 2150.800 194.966 1857.597 −23.102 

4300 620.039 1664.536 1149.937 2212.776 192.224 1897.159 −23.045 

4400 620.555 1678.796 1161.795 2274.806 189.275 1936.841 −22.993 

4500 621.038 1692.747 1173.439 2336.886 186.126 1976.626 −22.944 

4600 621.491 1706.402 1184.877 2399.013 182.747 2016.487 −22.897 

4700 621.917 1719.772 1196.116 2461.183 179.145 2056.356 −22.853 

4800 622.317 1732.870 1207.163 2523.395 175.350 2096.367 −22.813 

4900 622.694 1745.706 1218.023 2585.646 171.317 2136.380 −22.774 

5000 623.049 1758.289 1228.703 2647.933 167.101 2176.589 −22.738 

65
 
3.25. 1H-Cyclopenta[l]phenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Phenanthrindene 

C17H12 

216.277 g/mol 

235-92-7 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.66 Å 

10.29 Å 

4.178 Å 

1.133 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

0.4708

-1.8021

-0.9592

-1.0140

0.3262

0.9459

1.3445

2.7164

3.6689

3.2795

3.0298

2.4390

3.4970

1.2065

1.5357

-0.8160

0.5369

0.8666

-0.1263

-1.4758

0.0011

0.0090

0.0078

0.0016

-0.0023

-0.0020

-0.0038

-0.0079

-0.0081

-0.0052

C

C

C

C

C

C

C

H

H

H

1.9453

-1.4477

-0.4616

-0.8755

-2.2120

-3.1882

-2.8128

1.0225

1.0156

-2.8911

-1.8132

-0.1565

-1.1650

-2.5147

-2.8432

-1.8340

-0.5097

3.3890

3.3937

2.4592

-0.0026

0.0017

-0.0003

-0.0005

0.0015

0.0044

0.0049

0.8894

-0.8895

0.0146

H

H

H

H

H

H

H

H

H

-1.2231

3.0073

4.7337

4.0457

1.6329

-0.1043

-2.5216

-4.2481

-3.5695

4.5524

1.9233

0.1282

-2.2578

-2.8688

-3.3002

-3.8933

-2.1084

0.2833

0.0114

-0.0107

-0.0104

-0.0058

-0.0017

-0.0020

0.0012

0.0062

0.0077

66
 
Table 3.25: Table of thermodynamic data as a function of temperature for 1HCyclopenta[l]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −34.110 300.372 300.372 ∞

100 76.768 301.575 592.104 −29.053 320.975 352.872 −184.317 

200 144.943 374.565 465.238 −18.134 310.187 389.047 −101.607 

250 185.328 411.199 450.753 −9.888 305.025 409.360 −85.529 

298.15 225.398 447.268 447.268 0.000 300.372 429.886 −75.313 

300 226.929 448.667 447.272 0.418 300.201 430.690 −74.988 

350 267.355 486.711 450.184 12.784 295.866 452.789 −67.574 

400 305.053 524.908 457.138 27.108 292.063 475.467 −62.088 

450 339.307 562.851 466.780 43.232 288.745 498.595 −57.874 

500 369.993 600.219 478.261 60.979 285.854 522.083 −54.540 

600 421.619 672.424 504.657 100.660 281.136 569.795 −49.604 

700 462.686 740.617 533.544 144.951 277.658 618.200 −46.130 

800 495.859 804.642 563.473 192.935 275.266 667.017 −43.551 

900 523.094 864.669 593.640 243.926 273.818 716.073 −41.559 

1000 545.750 920.990 623.588 297.402 273.179 765.254 −39.972 

1100 564.784 973.924 653.055 352.955 273.201 814.471 −38.675 

1200 580.900 1023.777 681.892 410.261 273.772 863.650 −37.593 

1300 594.631 1070.830 710.018 469.056 274.757 912.771 −36.675 

1400 606.396 1115.338 737.394 529.122 276.060 961.807 −35.885 

1500 616.529 1157.530 764.009 590.281 277.612 1010.741 −35.196 

1600 625.298 1197.606 789.867 652.382 279.323 1059.560 −34.590 

1700 632.923 1235.749 814.983 715.302 281.135 1108.252 −34.052 

1800 639.582 1272.118 839.377 778.935 282.994 1156.878 −33.571 

1900 645.424 1306.858 863.074 843.191 284.876 1205.366 −33.137 

2000 650.571 1340.098 886.100 907.997 286.738 1253.772 −32.744 

2100 655.123 1371.952 908.482 973.286 288.528 1302.077 −32.387 

2200 659.164 1402.523 930.249 1039.004 290.243 1350.302 −32.060 

2300 662.766 1431.905 951.425 1105.104 291.876 1398.447 −31.759 

2400 665.988 1460.182 972.038 1171.545 293.381 1446.496 −31.482 

2500 668.879 1487.428 992.112 1238.291 294.762 1494.556 −31.226 

2600 671.482 1513.714 1011.671 1305.311 295.994 1542.490 −30.988 

2700 673.832 1539.101 1030.738 1372.578 297.080 1590.422 −30.768 

2800 675.961 1563.645 1049.335 1440.070 298.001 1638.335 −30.563 

2900 677.895 1587.400 1067.481 1507.764 298.738 1686.182 −30.371 

3000 679.656 1610.412 1085.197 1575.643 299.317 1734.022 −30.191 

3100 681.264 1632.724 1102.502 1643.690 299.688 1781.800 −30.023 

3200 682.736 1654.377 1119.411 1711.892 299.877 1829.614 −29.865 

3300 684.086 1675.407 1135.942 1780.234 299.871 1877.449 −29.717 

3400 685.328 1695.848 1152.111 1848.705 299.654 1925.236 −29.577 

3500 686.471 1715.730 1167.932 1917.296 299.225 1973.019 −29.445 

3600 687.527 1735.084 1183.418 1985.996 298.600 2020.869 −29.321 

3700 688.504 1753.935 1198.584 2054.799 297.758 2068.756 −29.205 

3800 689.409 1772.308 1213.441 2123.695 296.680 2116.625 −29.094 

3900 690.249 1790.227 1228.002 2192.678 295.395 2164.497 −28.990 

4000 691.030 1807.712 1242.277 2261.743 293.889 2212.491 −28.892 

4100 691.758 1824.785 1256.277 2330.882 292.141 2260.478 −28.798 

4200 692.437 1841.463 1270.012 2400.093 290.168 2308.504 −28.710 

4300 693.071 1857.764 1283.492 2469.368 287.960 2356.523 −28.625 

4400 693.665 1873.704 1296.725 2538.705 285.524 2404.657 −28.546 

4500 694.221 1889.299 1309.721 2608.100 282.868 2452.885 −28.472 

4600 694.742 1904.563 1322.487 2677.548 279.959 2501.176 −28.401 

4700 695.232 1919.509 1335.031 2747.047 276.806 2549.461 −28.333 

4800 695.693 1934.151 1347.361 2816.594 273.440 2597.882 −28.270 

4900 696.127 1948.500 1359.483 2886.185 269.814 2646.292 −28.209 

5000 696.536 1962.568 1371.405 2955.818 265.986 2694.899 −28.153 

67
 
3.26. 2H-Cyclopenta[l]phenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

3,4-(o,o'

-Biphenylene)cyclopentadiene 

C17H12 

216.277 g/mol 

235-91-6 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.67 Å 

9.990 Å 

4.178 Å 

1.168 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

-2.8292

-1.4681

-0.5011

-0.9368

-2.2884

-3.2379

0.9322

1.3831

0.4081

-1.0285

0.4400

0.1177

1.1426

2.4739

2.7837

1.7654

0.8290

-0.5059

-1.5755

-1.2613

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

2.7546

3.6793

3.2415

1.8840

-1.7361

-0.7831

0.5668

1.4966

-2.8171

-0.9230

-0.7812

0.2526

1.5742

1.8569

-2.4210

-3.5800

-2.9248

-3.4904

-2.5467

-4.2218

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

-0.0000

0.8893

H

H

H

H

H

H

H

H

H

-0.9230

3.0970

4.7511

3.9695

1.5419

-0.1892

-2.6086

-4.3048

-3.5750

-4.2218

-1.8225

0.0298

2.3919

2.9031

3.2817

3.8306

2.0105

-0.3633

-0.8893

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

68
 
Table 3.26: Table of thermodynamic data as a function of temperature for 2HCyclopenta[l]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −34.414 339.093 339.093 ∞

100 77.532 299.415 591.572 −29.216 359.533 391.646 −204.571 

200 145.683 372.837 464.012 −18.235 348.807 428.013 −111.783 

250 186.366 409.668 449.446 −9.945 343.690 448.407 −93.688 

298.15 226.675 445.941 445.941 0.000 339.093 469.003 −82.166 

300 228.213 447.348 445.946 0.421 338.924 469.808 −81.799 

350 268.785 485.603 448.874 12.855 334.657 491.969 −73.421 

400 306.537 523.995 455.866 27.252 330.928 514.697 −67.211 

450 340.781 562.113 465.558 43.450 327.684 537.866 −62.433 

500 371.414 599.634 477.095 61.270 324.866 561.387 −58.646 

600 422.882 672.084 503.609 101.085 320.282 609.145 −53.030 

700 463.777 740.460 532.611 145.494 316.921 657.575 −49.068 

800 496.794 804.619 562.646 193.579 314.631 706.400 −46.122 

900 523.897 864.748 592.908 244.656 313.270 755.453 −43.844 

1000 546.442 921.148 622.942 298.207 312.705 804.622 −42.028 

1100 565.385 974.144 652.485 353.825 312.791 853.820 −40.544 

1200 581.425 1024.045 681.390 411.187 313.419 902.974 −39.305 

1300 595.092 1071.138 709.576 470.031 314.453 952.067 −38.254 

1400 606.804 1115.679 737.007 530.140 315.799 1001.070 −37.350 

1500 616.892 1157.897 763.672 591.338 317.390 1049.968 −36.562 

1600 625.623 1197.995 789.574 653.474 319.135 1098.749 −35.870 

1700 633.215 1236.156 814.730 716.424 320.978 1147.401 −35.255 

1800 639.846 1272.542 839.162 780.085 322.865 1195.986 −34.706 

1900 645.664 1307.296 862.893 844.366 324.772 1244.431 −34.211 

2000 650.789 1340.547 885.950 909.194 326.657 1292.793 −33.764 

2100 655.322 1372.411 908.361 974.505 328.468 1341.052 −33.356 

2200 659.348 1402.992 930.154 1040.242 330.202 1389.231 −32.984 

2300 662.935 1432.381 951.355 1106.359 331.853 1437.329 −32.642 

2400 666.144 1460.665 971.991 1172.816 333.374 1485.329 −32.327 

2500 669.023 1487.917 992.086 1239.577 334.770 1533.341 −32.037 

2600 671.616 1514.208 1011.665 1306.611 336.016 1581.225 −31.767 

2700 673.957 1539.600 1030.751 1373.892 337.115 1629.108 −31.516 

2800 676.078 1564.149 1049.365 1441.396 338.048 1676.971 −31.284 

2900 678.004 1587.908 1067.528 1509.101 338.796 1724.767 −31.066 

3000 679.759 1610.923 1085.260 1576.991 339.385 1772.557 −30.862 

3100 681.360 1633.239 1102.578 1645.048 339.766 1820.283 −30.671 

3200 682.826 1654.895 1119.501 1713.258 339.965 1868.046 −30.492 

3300 684.171 1675.927 1136.046 1781.609 339.968 1915.829 −30.324 

3400 685.408 1696.370 1152.227 1850.089 339.758 1963.563 −30.166 

3500 686.547 1716.255 1168.059 1918.687 339.338 2011.294 −30.016 

3600 687.599 1735.611 1183.557 1987.395 338.720 2059.092 −29.876 

3700 688.572 1754.464 1198.733 2056.205 337.885 2106.926 −29.744 

3800 689.474 1772.839 1213.600 2125.107 336.814 2154.741 −29.618 

3900 690.311 1790.759 1228.170 2194.097 335.535 2202.561 −29.499 

4000 691.089 1808.246 1242.455 2263.168 334.035 2250.501 −29.388 

4100 691.814 1825.320 1256.463 2332.313 332.293 2298.434 −29.282 

4200 692.490 1842.000 1270.207 2401.529 330.325 2346.407 −29.181 

4300 693.122 1858.302 1283.695 2470.810 328.122 2394.373 −29.085 

4400 693.713 1874.243 1296.936 2540.152 325.691 2442.452 −28.995 

4500 694.267 1889.839 1309.939 2609.551 323.040 2490.627 −28.910 

4600 694.787 1905.104 1322.712 2679.004 320.136 2538.863 −28.829 

4700 695.275 1920.051 1335.263 2748.507 316.987 2587.094 −28.752 

4800 695.734 1934.694 1347.599 2818.058 313.626 2635.461 −28.679 

4900 696.166 1949.044 1359.727 2887.653 310.003 2683.816 −28.609 

5000 696.574 1963.113 1371.655 2957.291 306.179 2732.370 −28.544 

69
 
3.27. 8H-Cyclopenta[b]phenanthrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C17H12 

216.277 g/mol 

224-03-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.25 Å 

8.609 Å 

4.174 Å 

1.539 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

4.5052

4.1204

3.4145

2.2111

2.6208

1.6986

0.8829

-0.0856

0.3218

-0.6664

-0.8090

0.6475

-1.6038

-0.7697

0.5972

1.6084

-1.1103

-0.0774

1.2708

2.3126

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

-1.9888

-1.4982

-2.4385

-3.8181

-4.2435

-3.3063

-1.9590

5.5471

4.5162

4.5162

2.0198

-0.3886

0.6567

0.3552

-0.9532

-2.0003

-1.7236

-1.1241

1.1723

1.1723

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8887

-0.8887

H

H

H

H

H

H

H

H

H

3.3848

2.0049

0.5523

-0.3212

-2.7430

-4.5440

-5.3129

-3.6570

-1.2137

-2.6921

2.6599

-2.1594

3.3530

2.8151

1.1763

-1.1875

-3.0374

-2.5338

-0.0000

0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

70
 
Table 3.27: Table of thermodynamic data as a function of temperature for 8HCyclopenta[b]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −34.118 292.892 292.892 ∞

100 76.235 303.288 593.532 −29.024 313.523 345.249 −180.336 

200 144.757 375.919 466.697 −18.156 302.686 381.275 −99.577 

250 185.573 412.558 452.190 −9.908 297.526 401.521 −83.891 

298.15 225.936 448.698 448.698 0.000 292.892 421.980 −73.928 

300 227.475 450.100 448.702 0.419 292.722 422.781 −73.611 

350 268.059 488.242 451.622 12.817 288.419 444.806 −66.382 

400 305.815 526.538 458.593 27.178 284.653 467.405 −61.036 

450 340.069 564.571 468.260 43.340 281.373 490.449 −56.929 

500 370.726 602.018 479.769 61.125 278.520 513.849 −53.680 

600 422.272 674.349 506.224 100.875 273.870 561.375 −48.871 

700 463.266 742.638 535.170 145.228 270.454 609.583 −45.487 

800 496.382 806.735 565.152 193.266 268.118 658.194 −42.975 

900 523.573 866.821 595.369 244.307 266.720 707.037 −41.035 

1000 546.192 923.191 625.362 297.829 266.127 756.000 −39.489 

1100 565.194 976.166 654.870 353.425 266.191 804.995 −38.225 

1200 581.281 1026.053 683.744 410.771 266.801 853.948 −37.171 

1300 594.985 1073.136 711.903 469.602 267.824 902.840 −36.276 

1400 606.724 1117.670 739.311 529.703 269.160 951.644 −35.506 

1500 616.834 1159.883 765.954 590.893 270.744 1000.344 −34.834 

1600 625.581 1199.978 791.838 653.024 272.484 1048.926 −34.243 

1700 633.186 1238.137 816.978 715.971 274.323 1097.380 −33.718 

1800 639.827 1274.521 841.394 779.629 276.208 1145.767 −33.249 

1900 645.652 1309.274 865.112 843.909 278.114 1194.014 −32.825 

2000 650.783 1342.525 888.157 908.736 279.998 1242.178 −32.442 

2100 655.320 1374.389 910.557 974.046 281.808 1290.239 −32.092 

2200 659.349 1404.969 932.340 1039.783 283.543 1338.220 −31.773 

2300 662.939 1434.359 953.533 1105.901 285.194 1386.121 −31.479 

2400 666.149 1462.643 974.160 1172.358 286.715 1433.923 −31.208 

2500 669.030 1489.896 994.248 1239.120 288.111 1481.737 −30.959 

2600 671.624 1516.187 1013.820 1306.155 289.358 1529.424 −30.726 

2700 673.966 1541.579 1032.899 1373.436 290.458 1577.108 −30.510 

2800 676.087 1566.128 1051.507 1440.941 291.392 1624.774 −30.310 

2900 678.014 1589.887 1069.664 1508.647 292.141 1672.372 −30.122 

3000 679.769 1612.903 1087.390 1576.538 292.731 1719.963 −29.947 

3100 681.370 1635.219 1104.704 1644.596 293.113 1767.492 −29.781 

3200 682.836 1656.875 1121.623 1712.807 293.313 1815.056 −29.627 

3300 684.181 1677.908 1138.163 1781.159 293.317 1862.642 −29.483 

3400 685.418 1698.351 1154.340 1849.640 293.109 1910.177 −29.346 

3500 686.557 1718.237 1170.168 1918.240 292.689 1957.710 −29.217 

3600 687.609 1737.593 1185.662 1986.949 292.072 2005.310 −29.096 

3700 688.581 1756.446 1200.835 2055.759 291.238 2052.946 −28.982 

3800 689.483 1774.821 1215.699 2124.662 290.168 2100.563 −28.874 

3900 690.320 1792.742 1230.267 2193.653 288.890 2148.184 −28.771 

4000 691.098 1810.229 1244.548 2262.724 287.391 2195.927 −28.675 

4100 691.822 1827.303 1258.554 2331.871 285.649 2243.661 −28.584 

4200 692.499 1843.983 1272.295 2401.087 283.683 2291.436 −28.498 

4300 693.130 1860.285 1285.780 2470.369 281.481 2339.203 −28.415 

4400 693.721 1876.226 1299.019 2539.712 279.050 2387.084 −28.338 

4500 694.275 1891.823 1312.020 2609.112 276.400 2435.060 −28.265 

4600 694.794 1907.088 1324.791 2678.566 273.496 2483.098 −28.196 

4700 695.282 1922.035 1337.340 2748.070 270.348 2531.131 −28.130 

4800 695.741 1936.678 1349.674 2817.621 266.988 2579.300 −28.068 

4900 696.173 1951.028 1361.800 2887.217 263.366 2627.456 −28.008 

5000 696.580 1965.097 1373.726 2956.855 259.543 2675.812 −27.953 

71
 
3.28. 1H-Cyclopent[a]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C17H12 

216.277 g/mol 

227-50-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.11 Å 

8.309 Å 

4.177 Å 

1.578 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

-3.4977

-2.1198

-1.8015

-2.8685

-4.1647

-4.4840

-0.4646

0.5601

0.2454

-1.0942

-1.0730

-0.6789

0.7065

1.6634

1.2522

-0.1368

1.1095

0.1609

-1.2303

-1.6276

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

1.9389

2.9283

2.6113

1.2994

4.2345

4.0483

2.5791

2.2932

2.2932

5.1782

0.5140

-0.4550

-1.8370

-2.2056

0.2014

1.5410

1.8709

2.4629

2.4629

-0.3410

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.8890

0.8890

0.0000

H

H

H

H

H

H

H

H

H

4.8127

1.0186

3.4197

-0.2120

-1.3445

-2.6125

-4.9838

-5.5382

-3.7334

2.3151

-3.2652

-2.5746

2.1770

-2.6958

2.7289

1.9786

-0.4326

-2.1433

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

72
 
Table 3.28: Table of thermodynamic data as a function of temperature for 1HCyclopent[a]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −33.972 315.510 315.510 ∞

100 75.583 301.115 590.836 −28.972 336.192 368.136 −192.290 

200 144.556 373.444 464.166 −18.144 325.314 404.399 −105.616 

250 185.472 410.052 449.666 −9.904 320.147 424.769 −88.749 

298.15 225.848 446.176 446.176 0.000 315.510 445.349 −78.022 

300 227.387 447.577 446.180 0.419 315.339 446.154 −77.681 

350 267.946 485.704 449.098 12.812 311.031 468.307 −69.889 

400 305.671 523.983 456.067 27.166 307.259 491.033 −64.121 

450 339.905 561.997 465.729 43.321 303.971 514.205 −59.686 

500 370.552 599.427 477.234 61.097 301.109 537.734 −56.176 

600 422.106 671.726 503.677 100.830 296.443 585.520 −50.973 

700 463.125 739.991 532.610 145.167 293.011 633.992 −47.308 

800 496.270 804.072 562.581 193.193 290.662 682.868 −44.586 

900 523.488 864.147 592.786 244.224 289.254 731.979 −42.482 

1000 546.129 920.509 622.770 297.739 288.653 781.210 −40.805 

1100 565.149 973.478 652.269 353.330 288.712 830.473 −39.435 

1200 581.249 1023.362 681.136 410.672 289.319 879.695 −38.291 

1300 594.964 1070.443 709.289 469.500 290.339 928.856 −37.321 

1400 606.712 1114.975 736.690 529.599 291.673 977.929 −36.486 

1500 616.827 1157.187 763.329 590.788 293.257 1026.899 −35.759 

1600 625.578 1197.283 789.208 652.919 294.996 1075.751 −35.119 

1700 633.186 1235.442 814.344 715.866 296.835 1124.474 −34.550 

1800 639.830 1271.826 838.757 779.524 298.721 1173.130 −34.043 

1900 645.656 1306.579 862.472 843.804 300.626 1221.647 −33.585 

2000 650.788 1339.830 885.514 908.632 302.511 1270.080 −33.170 

2100 655.327 1371.694 907.912 973.942 304.322 1318.411 −32.793 

2200 659.356 1402.275 929.693 1039.680 306.057 1366.662 −32.448 

2300 662.946 1431.665 950.883 1105.799 307.709 1414.832 −32.131 

2400 666.157 1459.949 971.509 1172.257 309.231 1462.903 −31.839 

2500 669.038 1487.202 991.595 1239.019 310.628 1510.987 −31.570 

2600 671.632 1513.494 1011.165 1306.055 311.876 1558.943 −31.319 

2700 673.974 1538.886 1030.243 1373.337 312.976 1606.897 −31.087 

2800 676.095 1563.436 1048.849 1440.843 313.911 1654.831 −30.871 

2900 678.021 1587.195 1067.006 1508.550 314.660 1702.699 −30.668 

3000 679.776 1610.211 1084.731 1576.441 315.252 1750.559 −30.479 

3100 681.377 1632.527 1102.044 1644.500 315.635 1798.357 −30.301 

3200 682.843 1654.184 1118.961 1712.712 315.835 1846.191 −30.135 

3300 684.188 1675.217 1135.500 1781.065 315.839 1894.045 −29.980 

3400 685.424 1695.660 1151.676 1849.546 315.632 1941.850 −29.832 

3500 686.563 1715.546 1167.504 1918.146 315.213 1989.652 −29.693 

3600 687.615 1734.902 1182.998 1986.856 314.596 2037.521 −29.563 

3700 688.587 1753.755 1198.170 2055.666 313.763 2085.426 −29.440 

3800 689.488 1772.131 1213.033 2124.571 312.693 2133.312 −29.324 

3900 690.325 1790.052 1227.600 2193.562 311.416 2181.202 −29.213 

4000 691.103 1807.539 1241.881 2262.634 309.917 2229.213 −29.110 

4100 691.827 1824.613 1255.886 2331.781 308.176 2277.217 −29.012 

4200 692.503 1841.293 1269.627 2400.998 306.210 2325.261 −28.918 

4300 693.135 1857.595 1283.111 2470.280 304.009 2373.297 −28.829 

4400 693.726 1873.537 1296.350 2539.623 301.579 2421.447 −28.746 

4500 694.279 1889.133 1309.350 2609.024 298.928 2469.692 −28.667 

4600 694.798 1904.398 1322.120 2678.478 296.026 2517.999 −28.592 

4700 695.286 1919.346 1334.669 2747.982 292.878 2566.301 −28.521 

4800 695.745 1933.989 1347.003 2817.534 289.518 2614.738 −28.454 

4900 696.177 1948.339 1359.129 2887.131 285.896 2663.164 −28.389 

5000 696.584 1962.408 1371.054 2956.769 282.073 2711.788 −28.329 

73
 
3.29. 1H-Cyclopenta[a]phenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1,2-Cyclo-δ 1'

,4'-pentadienophenanthrene 

C17H12 

216.277 g/mol 

219-08-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.99 Å 

7.960 Å 

4.175 Å 

1.632 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

-3.1859

-4.3455

-4.0824

-2.0651

-2.5842

-1.7439

-0.3790

-0.6768

0.1713

1.2254

1.3194

0.6253

-0.8569

0.3776

-0.9244

-2.0374

-1.8286

0.6002

-0.5278

2.1047

-0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

-0.1159

2.1213

1.6051

2.5035

3.8631

4.3751

3.5186

-3.0632

-5.3556

-4.5184

1.9211

0.9817

-0.3263

-1.4151

-1.2037

0.1042

1.1815

2.4017

1.0301

-1.3480

-0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.8892

H

H

H

H

H

H

H

H

H

-4.5184

-2.1619

0.3134

1.6571

-0.8036

2.0903

4.5537

5.4590

3.9120

-1.3480

-3.0486

-2.6846

3.1121

2.7748

-2.4353

-2.0532

0.2588

2.2044

-0.8892

0.0000

-0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

74
 
Table 3.29: Table of thermodynamic data as a function of temperature for 1HCyclopenta[a]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −34.211 297.811 297.811 ∞

100 76.769 303.637 594.458 −29.082 318.384 350.075 −182.857 

200 145.058 376.564 467.424 −18.172 307.588 386.048 −100.823 

250 185.736 413.256 452.906 −9.913 302.439 406.260 −84.882 

298.15 225.971 449.413 449.413 0.000 297.811 426.685 −74.752 

300 227.506 450.815 449.417 0.419 297.640 427.485 −74.430 

350 267.995 488.954 452.337 12.816 293.336 449.475 −67.079 

400 305.694 527.237 459.307 27.172 289.566 472.038 −61.641 

450 339.919 565.254 468.971 43.327 286.279 495.047 −57.462 

500 370.564 602.685 480.477 61.104 283.418 518.413 −54.157 

600 422.108 674.986 506.923 100.838 278.752 565.874 −49.263 

700 463.107 743.250 535.858 145.175 275.320 614.019 −45.818 

800 496.227 807.327 565.830 193.198 272.968 662.570 −43.261 

900 523.421 867.395 596.036 244.223 271.554 711.356 −41.285 

1000 546.043 923.749 626.019 297.730 270.946 760.262 −39.711 

1100 565.050 976.709 655.517 353.312 270.996 809.202 −38.425 

1200 581.141 1026.584 684.382 410.643 271.592 858.101 −37.351 

1300 594.851 1073.656 712.532 469.461 272.601 906.941 −36.441 

1400 606.597 1118.180 739.932 529.548 273.924 955.693 −35.657 

1500 616.713 1160.384 766.567 590.726 275.496 1004.342 −34.974 

1600 625.467 1200.472 792.444 652.845 277.224 1052.875 −34.372 

1700 633.078 1238.625 817.577 715.781 279.052 1101.280 −33.838 

1800 639.726 1275.003 841.987 779.429 280.927 1149.618 −33.360 

1900 645.557 1309.751 865.698 843.699 282.822 1197.817 −32.930 

2000 650.693 1342.997 888.738 908.517 284.697 1245.934 −32.540 

2100 655.237 1374.856 911.133 973.818 286.499 1293.948 −32.185 

2200 659.270 1405.433 932.911 1039.547 288.225 1341.883 −31.860 

2300 662.865 1434.819 954.099 1105.657 289.868 1389.737 −31.561 

2400 666.080 1463.100 974.722 1172.108 291.383 1437.493 −31.286 

2500 668.965 1490.350 994.805 1238.862 292.772 1485.262 −31.032 

2600 671.562 1516.639 1014.373 1305.891 294.013 1532.903 −30.796 

2700 673.908 1542.029 1033.448 1373.166 295.106 1580.543 −30.577 

2800 676.032 1566.576 1052.053 1440.665 296.035 1628.163 −30.373 

2900 677.962 1590.333 1070.207 1508.366 296.778 1675.717 −30.182 

3000 679.719 1613.347 1087.930 1576.252 297.364 1723.264 −30.004 

3100 681.324 1635.662 1105.240 1644.305 297.741 1770.748 −29.836 

3200 682.792 1657.316 1122.156 1712.512 297.936 1818.268 −29.680 

3300 684.139 1678.348 1138.693 1780.860 297.936 1865.809 −29.533 

3400 685.378 1698.790 1154.868 1849.336 297.723 1913.301 −29.394 

3500 686.519 1718.674 1170.694 1917.932 297.300 1960.790 −29.263 

3600 687.573 1738.029 1186.185 1986.637 296.679 2008.346 −29.140 

3700 688.547 1756.881 1201.356 2055.444 295.842 2055.939 −29.024 

3800 689.450 1775.256 1216.218 2124.344 294.768 2103.513 −28.914 

3900 690.288 1793.175 1230.783 2193.332 293.487 2151.090 −28.810 

4000 691.068 1810.662 1245.062 2262.400 291.985 2198.789 −28.713 

4100 691.794 1827.735 1259.066 2331.544 290.240 2246.481 −28.620 

4200 692.471 1844.414 1272.805 2400.757 288.271 2294.212 −28.532 

4300 693.104 1860.716 1286.289 2470.036 286.066 2341.936 −28.448 

4400 693.696 1876.657 1299.526 2539.377 283.634 2389.774 −28.370 

4500 694.251 1892.252 1312.525 2608.774 280.980 2437.707 −28.296 

4600 694.771 1907.517 1325.294 2678.226 278.075 2485.702 −28.225 

4700 695.260 1922.464 1337.841 2747.727 274.924 2533.692 −28.158 

4800 695.719 1937.107 1350.174 2817.277 271.562 2581.818 −28.095 

4900 696.152 1951.456 1362.299 2886.870 267.937 2629.932 −28.035 

5000 696.560 1965.525 1374.223 2956.506 264.112 2678.244 −27.979 

75
 
3.30. 1H-Cyclopenta[a]phenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1,2-Cyclo-δ 1'

,3'-pentadienophenanthrene 

C17H12 

216.277 g/mol 

219-07-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.08 Å 

7.962 Å 

4.176 Å 

1.643 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

-3.2097

-4.4144

-4.0416

-2.0665

-2.5804

-1.7317

-0.3694

-0.6829

0.1731

1.2067

1.3307

0.4272

-0.8714

0.3579

-0.9452

-2.0562

-1.8391

0.5878

-0.5344

2.1078

-0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

-0.1327

2.1109

1.6050

2.5116

3.8696

4.3714

3.5066

-3.1928

-3.1928

-5.4287

1.9139

0.9910

-0.3212

-1.4032

-1.1813

0.1305

1.2013

1.9879

1.9879

0.8214

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

-0.8889

0.8889

-0.0000

H

H

H

H

H

H

H

H

H

-4.6846

-2.1468

0.3295

1.6312

-0.8310

2.1055

4.5668

5.4540

3.8923

-1.7498

-3.0687

-2.6898

3.1184

2.7589

-2.4263

-2.0254

0.2936

2.2272

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

76
 
Table 3.30: Table of thermodynamic data as a function of temperature for 1HCyclopenta[a]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −34.245 297.183 297.183 ∞

100 76.869 303.747 594.856 −29.111 317.727 349.407 −182.508 

200 145.191 376.744 467.697 −18.191 306.941 385.365 −100.645 

250 185.927 413.473 453.164 −9.923 301.801 405.567 −84.737 

298.15 226.208 449.667 449.667 0.000 297.183 425.981 −74.629 

300 227.744 451.071 449.671 0.420 297.013 426.780 −74.307 

350 268.260 489.249 452.594 12.829 292.721 448.756 −66.972 

400 305.969 527.568 459.572 27.199 288.964 471.304 −61.545 

450 340.192 565.618 469.245 43.368 285.691 494.296 −57.375 

500 370.828 603.077 480.761 61.158 282.844 517.643 −54.077 

600 422.344 675.424 507.229 100.917 278.203 565.062 −49.192 

700 463.315 743.722 536.185 145.276 274.792 613.162 −45.754 

800 496.409 807.825 566.177 193.318 272.460 661.664 −43.201 

900 523.582 867.913 596.401 244.361 271.063 710.399 −41.230 

1000 546.187 924.283 626.400 297.883 270.471 759.253 −39.658 

1100 565.178 977.256 655.913 353.478 270.534 808.139 −38.375 

1200 581.256 1027.142 684.790 410.822 271.142 856.983 −37.303 

1300 594.955 1074.222 712.953 469.650 272.162 905.766 −36.393 

1400 606.691 1118.754 740.363 529.747 273.495 954.461 −35.611 

1500 616.799 1160.964 767.008 590.934 275.076 1003.052 −34.929 

1600 625.545 1201.057 792.894 653.062 276.812 1051.527 −34.328 

1700 633.150 1239.214 818.035 716.005 278.648 1099.873 −33.794 

1800 639.791 1275.596 842.452 779.659 280.529 1148.152 −33.318 

1900 645.617 1310.347 866.171 843.936 282.431 1196.292 −32.888 

2000 650.749 1343.596 889.217 908.760 284.311 1244.348 −32.498 

2100 655.288 1375.459 911.618 974.066 286.119 1292.303 −32.144 

2200 659.318 1406.038 933.401 1039.800 287.850 1340.177 −31.819 

2300 662.909 1435.426 954.593 1105.915 289.498 1387.971 −31.521 

2400 666.121 1463.708 975.221 1172.370 291.016 1435.667 −31.246 

2500 669.003 1490.960 995.309 1239.128 292.410 1483.374 −30.993 

2600 671.598 1517.250 1014.881 1306.161 293.654 1530.954 −30.757 

2700 673.942 1542.642 1033.960 1373.440 294.751 1578.532 −30.538 

2800 676.064 1567.190 1052.568 1440.942 295.683 1626.092 −30.334 

2900 677.992 1590.948 1070.726 1508.646 296.430 1673.584 −30.144 

3000 679.747 1613.963 1088.452 1576.534 297.018 1721.069 −29.966 

3100 681.350 1636.279 1105.766 1644.590 297.398 1768.492 −29.798 

3200 682.817 1657.934 1122.684 1712.800 297.595 1815.950 −29.642 

3300 684.163 1678.966 1139.224 1781.150 297.597 1863.429 −29.495 

3400 685.400 1699.409 1155.401 1849.629 297.387 1910.860 −29.356 

3500 686.540 1719.294 1171.229 1918.227 296.966 1958.286 −29.225 

3600 687.592 1738.649 1186.723 1986.934 296.347 2005.781 −29.103 

3700 688.566 1757.502 1201.896 2055.742 295.512 2053.311 −28.987 

3800 689.468 1775.877 1216.760 2124.645 294.440 2100.823 −28.877 

3900 690.305 1793.797 1231.327 2193.634 293.160 2148.338 −28.773 

4000 691.084 1811.284 1245.608 2262.704 291.660 2195.975 −28.676 

4100 691.809 1828.358 1259.614 2331.849 289.918 2243.604 −28.583 

4200 692.486 1845.037 1273.355 2401.064 287.950 2291.273 −28.496 

4300 693.118 1861.339 1286.840 2470.345 285.746 2338.935 −28.412 

4400 693.710 1877.281 1300.079 2539.686 283.315 2386.711 −28.333 

4500 694.264 1892.876 1313.080 2609.085 280.663 2434.581 −28.259 

4600 694.784 1908.141 1325.851 2678.538 277.759 2482.514 −28.189 

4700 695.272 1923.089 1338.399 2748.041 274.610 2530.441 −28.122 

4800 695.731 1937.732 1350.733 2817.591 271.248 2578.505 −28.059 

4900 696.164 1952.081 1362.860 2887.186 267.625 2626.556 −27.999 

5000 696.571 1966.150 1374.785 2956.823 263.801 2674.806 −27.943 

77
 
3.31. 1H-Cyclopent[b]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C17H12 

216.277 g/mol 

259-06-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.92 Å 

7.442 Å 

4.174 Å 

1.870 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

-4.0805

-4.8852

-4.0909

-2.6813

-2.6700

-1.5077

-1.5295

-0.2773

-0.2659

0.9524

1.1355

0.0537

-1.2262

0.7024

-0.7437

-1.4380

1.4195

0.7141

-0.7116

-1.3916

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

0.9306

2.1507

2.1618

3.4203

4.5866

4.5754

3.3983

-4.3773

-5.9739

-4.3178

1.4135

0.7306

-0.6894

-1.3732

-0.6726

0.7518

1.4341

2.1832

0.0470

-1.8439

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8883

H

H

H

H

H

H

H

H

H

-4.3178

-1.4871

-1.5312

0.9635

0.9239

3.4190

5.5513

5.5319

3.3797

-1.8439

-2.5329

2.5146

-2.4886

2.5106

-2.4690

-1.1902

1.2846

2.5298

-0.8883

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

78
 
Table 3.31: Table of thermodynamic data as a function of temperature for 1HCyclopent[b]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −34.056 310.757 310.757 ∞

100 75.767 302.337 592.433 −29.010 331.403 363.224 −189.725 

200 144.728 374.810 465.616 −18.161 320.545 399.356 −104.299 

250 185.643 411.455 451.103 −9.912 315.386 419.657 −87.681 

298.15 226.030 447.610 447.610 0.000 310.757 440.169 −77.114 

300 227.569 449.012 447.614 0.420 310.587 440.972 −76.778 

350 268.121 487.167 450.535 12.821 306.288 463.052 −69.105 

400 305.824 525.468 457.508 27.184 302.524 485.704 −63.425 

450 340.026 563.499 467.176 43.345 299.243 508.801 −59.059 

500 370.643 600.939 478.686 61.126 296.387 532.255 −55.603 

600 422.152 673.251 505.140 100.866 291.727 579.890 −50.483 

700 463.151 741.521 534.083 145.207 288.298 628.208 −46.877 

800 496.292 805.605 564.061 193.235 285.952 676.932 −44.198 

900 523.514 865.682 594.272 244.269 284.546 725.889 −42.129 

1000 546.162 922.047 624.261 297.786 283.948 774.966 −40.479 

1100 565.188 975.020 653.765 353.381 284.011 824.075 −39.131 

1200 581.292 1024.907 682.635 410.726 284.622 873.143 −38.006 

1300 595.010 1071.992 710.792 469.560 285.646 922.150 −37.052 

1400 606.759 1116.528 738.197 529.663 286.985 971.068 −36.230 

1500 616.875 1158.743 764.839 590.857 288.573 1019.881 −35.515 

1600 625.626 1198.842 790.721 652.992 290.318 1068.578 −34.885 

1700 633.233 1237.004 815.860 715.944 292.161 1117.145 −34.325 

1800 639.876 1273.390 840.275 779.607 294.051 1165.645 −33.825 

1900 645.701 1308.146 863.992 843.892 295.961 1214.005 −33.375 

2000 650.831 1341.399 887.037 908.724 297.850 1262.282 −32.967 

2100 655.368 1373.266 909.438 974.039 299.666 1310.456 −32.595 

2200 659.395 1403.848 931.220 1039.781 301.405 1358.549 −32.255 

2300 662.984 1433.240 952.413 1105.903 303.060 1406.561 −31.943 

2400 666.193 1461.525 973.040 1172.365 304.586 1454.475 −31.655 

2500 669.072 1488.780 993.128 1239.130 305.987 1502.401 −31.390 

2600 671.664 1515.073 1012.700 1306.169 307.238 1550.199 −31.143 

2700 674.004 1540.466 1031.779 1373.455 308.341 1597.995 −30.914 

2800 676.124 1565.017 1050.388 1440.963 309.279 1645.772 −30.702 

2900 678.049 1588.777 1068.545 1508.673 310.031 1693.481 −30.502 

3000 679.802 1611.794 1086.272 1576.567 310.625 1741.183 −30.316 

3100 681.402 1634.111 1103.586 1644.629 311.011 1788.823 −30.141 

3200 682.867 1655.769 1120.505 1712.843 311.213 1836.498 −29.977 

3300 684.211 1676.802 1137.045 1781.198 311.220 1884.194 −29.824 

3400 685.446 1697.247 1153.223 1849.682 311.015 1931.840 −29.678 

3500 686.584 1717.133 1169.052 1918.284 310.598 1979.483 −29.542 

3600 687.634 1736.489 1184.546 1986.995 309.984 2027.193 −29.413 

3700 688.606 1755.343 1199.719 2055.808 309.152 2074.940 −29.292 

3800 689.506 1773.719 1214.584 2124.714 308.085 2122.667 −29.177 

3900 690.342 1791.640 1229.151 2193.707 306.809 2170.398 −29.069 

4000 691.120 1809.128 1243.433 2262.781 305.312 2218.251 −28.967 

4100 691.843 1826.203 1257.440 2331.929 303.573 2266.096 −28.870 

4200 692.519 1842.883 1271.181 2401.148 301.608 2313.980 −28.778 

4300 693.150 1859.186 1284.667 2470.432 299.408 2361.857 −28.690 

4400 693.740 1875.128 1297.906 2539.776 296.980 2409.848 −28.608 

4500 694.293 1890.724 1310.907 2609.178 294.331 2457.934 −28.530 

4600 694.812 1905.990 1323.678 2678.634 291.429 2506.082 −28.457 

4700 695.299 1920.938 1336.227 2748.140 288.283 2554.225 −28.386 

4800 695.757 1935.581 1348.562 2817.693 284.924 2602.503 −28.320 

4900 696.188 1949.931 1360.689 2887.290 281.303 2650.769 −28.257 

5000 696.595 1964.001 1372.615 2956.929 277.482 2699.234 −28.198 

79
 
3.32. 7H-Benzo[c]fluorene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzo[c]fluorene 

3,4-Benzofluorene 

Isochrysofluorene 

C17H12 

216.277 g/mol 

205-12-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.47 Å 

9.171 Å 

4.177 Å 

1.360 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

1.5843

2.3152

1.3913

1.8525

3.2293

4.1301

3.6783

0.0370

0.1457

-0.9849

2.1011

0.7912

-0.2836

-1.5912

-1.8178

-0.7590

0.5621

0.2791

1.6705

2.5019

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

-2.2286

-1.2403

-2.3768

-3.6758

-3.8301

-2.6959

-1.4356

1.8301

1.8301

1.1503

1.9221

-0.3362

0.5092

-0.0716

-1.4300

-2.2750

-1.7442

2.7110

2.7110

-2.4354

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.8889

-0.8889

0.0000

H

H

H

H

H

H

H

H

H

3.6035

5.2063

4.3865

-0.8619

-3.1300

-4.5493

-4.8288

-2.8417

-0.5556

-2.8470

-0.9608

1.3963

3.5895

2.5458

0.5906

-1.8786

-3.3602

-2.4024

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

80
 
Table 3.32: Table of thermodynamic data as a function of temperature for 7H-Benzo[c]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −34.210 266.341 266.341 ∞

100 77.135 307.574 597.137 −28.956 287.040 318.337 −166.279 

200 144.332 380.339 470.718 −18.076 276.214 353.920 −92.432 

250 184.734 416.838 456.277 −9.860 271.022 373.947 −78.130 

298.15 224.802 452.802 452.802 0.000 266.341 394.205 −69.062 

300 226.332 454.197 452.806 0.417 266.168 394.998 −68.774 

350 266.752 492.149 455.711 12.753 261.803 416.824 −62.206 

400 304.458 530.266 462.649 27.047 257.971 439.231 −57.357 

450 338.738 568.140 472.270 43.142 254.624 462.093 −53.637 

500 369.462 605.451 483.728 60.861 251.705 485.318 −50.700 

600 421.181 677.566 510.076 100.494 246.938 532.512 −46.358 

700 462.342 745.699 538.920 144.746 243.421 580.406 −43.310 

800 495.597 809.683 568.809 192.700 241.000 628.717 −41.050 

900 522.898 869.683 598.942 243.667 239.529 677.270 −39.307 

1000 545.606 925.987 628.860 297.127 238.873 725.951 −37.919 

1100 564.681 978.909 658.302 352.668 238.882 774.669 −36.785 

1200 580.826 1028.754 687.116 409.965 239.444 823.350 −35.839 

1300 594.580 1075.803 715.223 468.754 240.424 871.973 −35.036 

1400 606.362 1120.308 742.583 528.816 241.722 920.512 −34.344 

1500 616.507 1162.497 769.183 589.971 243.272 968.949 −33.741 

1600 625.286 1202.573 795.028 652.071 244.981 1017.271 −33.210 

1700 632.917 1240.715 820.132 714.990 246.791 1065.466 −32.737 

1800 639.582 1277.084 844.516 778.623 248.651 1113.596 −32.315 

1900 645.428 1311.824 868.204 842.879 250.533 1161.588 −31.934 

2000 650.577 1345.064 891.222 907.685 252.395 1209.497 −31.588 

2100 655.131 1376.918 913.597 972.975 254.186 1257.305 −31.273 

2200 659.174 1407.490 935.356 1038.694 255.902 1305.034 −30.985 

2300 662.777 1436.873 956.527 1104.795 257.536 1352.682 −30.720 

2400 665.999 1465.149 977.134 1171.237 259.042 1400.234 −30.475 

2500 668.890 1492.397 997.203 1237.984 260.424 1447.798 −30.249 

2600 671.493 1518.682 1016.757 1305.005 261.657 1495.234 −30.039 

2700 673.844 1544.070 1035.820 1372.274 262.744 1542.669 −29.844 

2800 675.973 1568.615 1054.412 1439.767 263.667 1590.086 −29.663 

2900 677.907 1592.370 1072.555 1507.462 264.404 1637.436 −29.493 

3000 679.668 1615.382 1090.268 1575.342 264.984 1684.779 −29.334 

3100 681.275 1637.695 1107.569 1643.391 265.357 1732.060 −29.184 

3200 682.747 1659.348 1124.475 1711.593 265.547 1779.377 −29.045 

3300 684.097 1680.378 1141.004 1779.936 265.542 1826.715 −28.914 

3400 685.338 1700.819 1157.170 1848.408 265.326 1874.004 −28.790 

3500 686.481 1720.702 1172.988 1917.000 264.898 1921.290 −28.673 

3600 687.537 1740.056 1188.472 1985.702 264.274 1968.643 −28.564 

3700 688.513 1758.907 1203.636 2054.505 263.433 2016.033 −28.461 

3800 689.418 1777.281 1218.491 2123.402 262.356 2063.404 −28.363 

3900 690.258 1795.200 1233.050 2192.386 261.071 2110.779 −28.270 

4000 691.039 1812.686 1247.323 2261.452 259.567 2158.276 −28.184 

4100 691.766 1829.758 1261.321 2330.592 257.819 2205.765 −28.101 

4200 692.445 1846.436 1275.055 2399.803 255.847 2253.294 −28.023 

4300 693.079 1862.737 1288.533 2469.080 253.640 2300.816 −27.949 

4400 693.672 1878.678 1301.765 2538.418 251.205 2348.452 −27.879 

4500 694.228 1894.273 1314.759 2607.813 248.549 2396.183 −27.814 

4600 694.749 1909.537 1327.524 2677.262 245.641 2443.976 −27.752 

4700 695.239 1924.484 1340.066 2746.762 242.489 2491.764 −27.692 

4800 695.699 1939.126 1352.395 2816.309 239.124 2539.688 −27.637 

4900 696.133 1953.475 1364.516 2885.901 235.498 2587.600 −27.584 

5000 696.542 1967.543 1376.436 2955.534 231.671 2635.710 −27.535 

81
 
3.33. 1H-Benzo[a]fluorene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzo[a]fluorene 

1,2-Benzofluorene 

Chrysofluorene 

C17H12 

216.277 g/mol 

238-84-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.38 Å 

7.963 Å 

4.176 Å 

1.681 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

0.7741

1.8902

2.0964

3.3759

4.4547

4.2514

2.9626

-0.2134

0.4496

-0.2571

-1.5562

0.5585

-0.8420

-1.3651

-0.4775

0.8985

1.4346

-0.4213

0.8044

2.0206

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

-1.6291

-1.6243

-2.3319

-3.7542

-4.4242

-3.7129

-2.3456

0.6552

0.6552

3.5407

1.9838

-0.4775

0.7480

0.7195

-0.4729

-1.6967

-1.7023

-2.2034

-2.2034

-2.4468

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8888

-0.8888

0.0000

H

H

H

H

H

H

H

H

H

5.4755

5.1141

2.8005

0.2920

-2.2068

-4.3012

-5.5189

-4.2735

-1.7826

-0.8736

1.5729

2.5172

2.9679

2.9153

1.6692

-0.4955

-2.6372

-2.6426

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

82
 
Table 3.33: Table of thermodynamic data as a function of temperature for 1H-Benzo[a]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −33.773 256.751 256.751 ∞

100 75.872 302.100 589.253 −28.715 277.690 309.535 −161.681 

200 143.095 374.029 463.806 −17.955 266.744 345.712 −90.289 

250 183.502 410.251 449.457 −9.801 261.490 366.062 −76.483 

298.15 223.612 446.002 446.002 0.000 256.751 386.642 −67.737 

300 225.144 447.390 446.006 0.415 256.576 387.447 −67.459 

350 265.628 485.163 448.897 12.693 252.153 409.618 −61.131 

400 303.410 523.135 455.804 26.932 248.266 432.379 −56.462 

450 337.771 560.890 465.386 42.977 244.868 455.600 −52.884 

500 368.579 598.103 476.803 60.650 241.904 479.190 −50.060 

600 420.467 670.073 503.068 100.203 237.057 527.127 −45.890 

700 461.783 738.108 531.834 144.392 233.476 575.775 −42.964 

800 495.171 802.026 561.656 192.296 231.006 624.849 −40.798 

900 522.582 861.983 591.730 243.227 229.498 674.170 −39.127 

1000 545.376 918.258 621.599 296.659 228.815 723.622 −37.797 

1100 564.517 971.161 650.997 352.181 228.804 773.114 −36.711 

1200 580.713 1020.994 679.774 409.464 229.353 822.570 −35.805 

1300 594.505 1068.035 707.848 468.243 230.323 871.970 −35.035 

1400 606.315 1112.536 735.179 528.299 231.615 921.286 −34.373 

1500 616.481 1154.723 761.755 589.452 233.161 970.500 −33.795 

1600 625.275 1194.797 787.578 651.550 234.869 1019.600 −33.286 

1700 632.918 1232.939 812.663 714.469 236.679 1068.573 −32.833 

1800 639.591 1269.308 837.030 778.101 238.539 1117.480 −32.428 

1900 645.443 1304.050 860.702 842.360 240.422 1166.249 −32.062 

2000 650.597 1337.290 883.707 907.167 242.286 1214.936 −31.730 

2100 655.153 1369.145 906.070 972.459 244.080 1263.522 −31.428 

2200 659.199 1399.718 927.818 1038.181 245.798 1312.027 −31.151 

2300 662.803 1429.102 948.978 1104.284 247.435 1360.453 −30.896 

2400 666.026 1457.380 969.576 1170.728 248.943 1408.781 −30.661 

2500 668.917 1484.628 989.637 1237.478 250.328 1457.122 −30.444 

2600 671.520 1510.915 1009.183 1304.502 251.564 1505.336 −30.242 

2700 673.871 1536.303 1028.239 1371.774 252.653 1553.548 −30.055 

2800 675.999 1560.849 1046.825 1439.269 253.578 1601.741 −29.880 

2900 677.932 1584.605 1064.962 1506.967 254.319 1649.867 −29.717 

3000 679.693 1607.619 1082.669 1574.850 254.901 1697.987 −29.564 

3100 681.300 1629.932 1099.964 1642.900 255.276 1746.044 −29.420 

3200 682.770 1651.586 1116.866 1711.105 255.469 1794.137 −29.286 

3300 684.120 1672.617 1133.390 1779.450 255.466 1842.251 −29.160 

3400 685.360 1693.059 1149.551 1847.925 255.252 1890.316 −29.041 

3500 686.503 1712.942 1165.365 1916.519 254.827 1938.378 −28.928 

3600 687.557 1732.297 1180.846 1985.223 254.204 1986.508 −28.823 

3700 688.533 1751.148 1196.006 2054.028 253.366 2034.673 −28.724 

3800 689.437 1769.523 1210.858 2122.927 252.291 2082.821 −28.630 

3900 690.276 1787.442 1225.413 2191.913 251.008 2130.971 −28.541 

4000 691.057 1804.928 1239.683 2260.980 249.505 2179.244 −28.457 

4100 691.784 1822.001 1253.679 2330.123 247.759 2227.509 −28.378 

4200 692.462 1838.680 1267.409 2399.336 245.789 2275.814 −28.303 

4300 693.095 1854.981 1280.885 2468.614 243.583 2324.111 −28.232 

4400 693.688 1870.922 1294.115 2537.953 241.150 2372.522 −28.165 

4500 694.243 1886.518 1307.106 2607.350 238.496 2421.029 −28.102 

4600 694.764 1901.782 1319.869 2676.801 235.589 2469.598 −28.043 

4700 695.253 1916.729 1332.410 2746.302 232.438 2518.161 −27.986 

4800 695.713 1931.371 1344.736 2815.850 229.075 2566.860 −27.933 

4900 696.146 1945.721 1356.855 2885.443 225.450 2615.548 −27.882 

5000 696.555 1959.789 1368.773 2955.079 221.624 2664.434 −27.835 

83
 
3.34. 1H-Benzo[b]fluorene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

2,3-Benzofluorene 

Isonaphthofluorene 

C17H12 

216.277 g/mol 

243-17-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.72 Å 

7.751 Å 

4.176 Å 

1.770 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

-1.4056

-0.4092

-0.1227

1.1612

0.5915

1.9430

2.2258

3.5784

4.5976

4.3148

-1.9404

0.2520

-1.1568

-1.6105

1.1793

0.7242

-0.6596

-1.0898

-0.1744

1.2094

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

3.0183

-2.4584

-1.8614

-2.6389

-4.0282

-4.6155

-3.8337

-1.4869

-1.4869

1.3917

1.6512

-0.8682

0.4144

1.5597

1.4156

0.1560

-1.0028

-2.5936

-2.5936

-2.6812

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8883

-0.8883

0.0000

H

H

H

H

H

H

H

H

H

0.3757

3.7920

5.6413

5.1449

2.7924

-2.1743

-4.6611

-5.7068

-4.3010

2.2535

-2.1647

-0.5053

1.9233

2.7236

2.5509

2.3091

0.0668

-1.9923

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

84
 
Table 3.34: Table of thermodynamic data as a function of temperature for 1H-Benzo[b]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −33.691 255.078 255.078 ∞

100 75.361 302.386 588.816 −28.643 276.090 307.906 −160.830 

200 142.757 374.028 463.645 −17.923 265.104 344.071 −89.860 

250 183.179 410.178 449.321 −9.786 259.833 364.423 −76.141 

298.15 223.284 445.871 445.871 0.000 255.078 385.009 −67.451 

300 224.816 447.257 445.875 0.414 254.903 385.814 −67.175 

350 265.285 484.979 448.762 12.676 250.463 407.993 −60.888 

400 303.048 522.903 455.660 26.897 246.559 430.764 −56.251 

450 337.397 560.615 465.230 42.923 243.143 453.998 −52.698 

500 368.201 597.788 476.633 60.578 240.159 477.603 −49.894 

600 420.103 669.690 502.868 100.093 235.274 525.574 −45.754 

700 461.453 737.671 531.604 144.247 231.659 574.264 −42.851 

800 494.881 801.548 561.397 192.121 229.158 623.384 −40.702 

900 522.332 861.473 591.445 243.025 227.623 672.754 −39.045 

1000 545.163 917.723 621.290 296.434 226.917 722.258 −37.726 

1100 564.335 970.608 650.666 351.936 226.887 771.805 −36.649 

1200 580.558 1020.426 679.424 409.202 227.419 821.317 −35.750 

1300 594.372 1067.456 707.481 467.967 228.374 870.775 −34.987 

1400 606.201 1111.947 734.797 528.011 229.654 920.149 −34.330 

1500 616.382 1154.127 761.358 589.152 231.190 969.422 −33.758 

1600 625.189 1194.195 787.169 651.241 232.888 1018.582 −33.253 

1700 632.842 1232.332 812.243 714.152 234.690 1067.615 −32.803 

1800 639.524 1268.697 836.599 777.777 236.543 1116.583 −32.402 

1900 645.383 1303.435 860.262 842.029 238.419 1165.414 −32.039 

2000 650.543 1336.673 883.258 906.831 240.278 1214.162 −31.710 

2100 655.105 1368.526 905.612 972.118 242.066 1262.809 −31.410 

2200 659.155 1399.096 927.353 1037.835 243.780 1311.377 −31.135 

2300 662.763 1428.478 948.507 1103.934 245.412 1359.865 −30.883 

2400 665.990 1456.755 969.098 1170.375 246.917 1408.256 −30.649 

2500 668.884 1484.001 989.153 1237.121 248.298 1456.660 −30.435 

2600 671.490 1510.287 1008.694 1304.142 249.531 1504.936 −30.234 

2700 673.843 1535.674 1027.744 1371.411 250.618 1553.211 −30.048 

2800 675.974 1560.219 1046.325 1438.903 251.540 1601.467 −29.875 

2900 677.909 1583.975 1064.458 1506.599 252.278 1649.656 −29.713 

3000 679.671 1606.987 1082.160 1574.479 252.858 1697.839 −29.561 

3100 681.279 1629.300 1099.452 1642.528 253.231 1745.959 −29.419 

3200 682.751 1650.953 1116.350 1710.730 253.422 1794.116 −29.285 

3300 684.102 1671.983 1132.870 1779.074 253.417 1842.293 −29.160 

3400 685.343 1692.425 1149.028 1847.547 253.201 1890.422 −29.042 

3500 686.487 1712.308 1164.839 1916.139 252.775 1938.547 −28.931 

3600 687.542 1731.662 1180.317 1984.842 252.151 1986.740 −28.826 

3700 688.519 1750.513 1195.474 2053.645 251.310 2034.969 −28.728 

3800 689.424 1768.887 1210.323 2122.543 250.234 2083.180 −28.635 

3900 690.264 1786.806 1224.876 2191.528 248.950 2131.394 −28.546 

4000 691.045 1804.292 1239.143 2260.594 247.446 2179.730 −28.464 

4100 691.772 1821.365 1253.137 2329.735 245.699 2228.059 −28.385 

4200 692.451 1838.043 1266.865 2398.947 243.728 2276.427 −28.311 

4300 693.085 1854.344 1280.339 2468.224 241.521 2324.789 −28.240 

4400 693.678 1870.285 1293.566 2537.562 239.086 2373.264 −28.174 

4500 694.234 1885.880 1306.556 2606.958 236.431 2421.834 −28.111 

4600 694.755 1901.144 1319.316 2676.408 233.524 2470.466 −28.052 

4700 695.245 1916.091 1331.855 2745.908 230.372 2519.094 −27.996 

4800 695.705 1930.733 1344.180 2815.456 227.008 2567.857 −27.943 

4900 696.139 1945.083 1356.297 2885.048 223.382 2616.608 −27.893 

5000 696.547 1959.151 1368.214 2954.683 219.556 2665.558 −27.846 

85
 
3.35. 1H-Benz[de]anthracene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzanthrene 

H-meso-Benzanthrene 

C17H12 

216.277 g/mol 

199-95-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.69 Å 

9.172 Å 

4.175 Å 

1.274 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

3.7997

4.0167

2.9587

2.5373

1.3915

1.6154

0.5348

-0.7736

-1.8887

-3.1628

-0.7536

0.6530

1.5065

-1.2603

-0.3979

1.0063

1.8909

1.4074

2.3065

1.8292

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

H

H

H

-3.4097

0.0719

-1.0078

-2.3699

-2.6133

-1.6030

-0.1767

4.6691

5.0447

3.1096

0.4301

-0.8909

0.0055

-0.4606

-1.8939

-2.7693

-2.3644

-1.4193

1.0293

2.5922

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

2.3870

0.7158

-1.6892

-4.0176

-4.4468

-3.6574

-1.7941

0.3132

0.3132

-2.3463

2.9729

3.3840

2.5135

0.0761

-2.2279

-3.8485

-2.8181

-2.8181

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8881

-0.8881

86
 
Table 3.35: Table of thermodynamic data as a function of temperature for 1H-Benz[de]anthracene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −33.683 300.002 300.002 ∞

100 74.330 299.336 586.816 −28.748 320.909 353.030 −184.400 

200 143.636 370.909 461.043 −18.027 309.924 389.516 −101.729 

250 184.287 407.288 446.638 −9.837 304.705 410.018 −85.667 

298.15 224.287 443.171 443.171 0.000 300.002 430.738 −75.462 

300 225.812 444.563 443.175 0.416 299.828 431.548 −75.138 

350 266.046 482.421 446.073 12.722 295.433 453.858 −67.733 

400 303.571 520.431 452.993 26.975 291.560 476.755 −62.256 

450 337.723 558.193 462.587 43.022 288.165 500.111 −58.050 

500 368.380 595.392 474.014 60.689 285.194 523.836 −54.724 

600 420.118 667.309 500.288 100.213 280.318 572.046 −49.800 

700 461.412 735.288 529.052 144.365 276.701 620.974 −46.337 

800 494.837 799.159 558.866 192.234 274.195 670.332 −43.767 

900 522.304 859.079 588.930 243.134 272.656 719.942 −41.783 

1000 545.155 915.328 618.786 296.541 271.948 769.686 −40.203 

1100 564.347 968.213 648.173 352.044 271.919 819.472 −38.913 

1200 580.584 1018.033 676.939 409.313 272.452 869.224 −37.836 

1300 594.409 1065.065 705.003 468.080 273.411 918.920 −36.922 

1400 606.246 1109.560 732.325 528.128 274.695 968.533 −36.136 

1500 616.432 1151.742 758.892 589.275 276.236 1018.045 −35.451 

1600 625.242 1191.814 784.708 651.369 277.939 1067.443 −34.848 

1700 632.897 1229.954 809.786 714.285 279.746 1116.715 −34.312 

1800 639.579 1266.323 834.147 777.916 281.605 1165.920 −33.833 

1900 645.437 1301.063 857.814 842.173 283.487 1214.988 −33.402 

2000 650.596 1334.304 880.814 906.980 285.351 1263.973 −33.011 

2100 655.157 1366.159 903.172 972.272 287.144 1312.858 −32.655 

2200 659.205 1396.732 924.917 1037.994 288.863 1361.662 −32.329 

2300 662.811 1426.116 946.073 1104.098 290.500 1410.386 −32.030 

2400 666.035 1454.394 966.668 1170.544 292.009 1459.013 −31.754 

2500 668.928 1481.643 986.725 1237.294 293.395 1507.653 −31.500 

2600 671.532 1507.930 1006.269 1304.320 294.632 1556.164 −31.263 

2700 673.883 1533.319 1025.322 1371.592 295.723 1604.675 −31.044 

2800 676.012 1557.866 1043.905 1439.089 296.650 1653.166 −30.840 

2900 677.945 1581.622 1062.040 1506.788 297.391 1701.591 −30.648 

3000 679.705 1604.636 1079.745 1574.672 297.975 1750.009 −30.470 

3100 681.312 1626.950 1097.039 1642.724 298.351 1798.364 −30.302 

3200 682.783 1648.604 1113.938 1710.930 298.545 1846.756 −30.145 

3300 684.132 1669.635 1130.461 1779.277 298.544 1895.168 −29.997 

3400 685.372 1690.077 1146.621 1847.753 298.331 1943.532 −29.858 

3500 686.514 1709.961 1162.433 1916.348 297.907 1991.892 −29.727 

3600 687.569 1729.316 1177.913 1985.053 297.286 2040.319 −29.604 

3700 688.544 1748.168 1193.071 2053.859 296.448 2088.783 −29.488 

3800 689.448 1766.543 1207.922 2122.759 295.374 2137.228 −29.378 

3900 690.287 1784.462 1222.476 2191.746 294.092 2185.677 −29.273 

4000 691.067 1801.949 1236.745 2260.815 292.591 2234.247 −29.176 

4100 691.794 1819.022 1250.740 2329.958 290.846 2282.810 −29.083 

4200 692.472 1835.701 1264.470 2399.172 288.877 2331.413 −28.995 

4300 693.105 1852.003 1277.944 2468.451 286.672 2380.008 −28.911 

4400 693.697 1867.944 1291.173 2537.791 284.239 2428.717 −28.832 

4500 694.252 1883.539 1304.164 2607.189 281.586 2477.522 −28.758 

4600 694.773 1898.804 1316.926 2676.641 278.681 2526.388 −28.687 

4700 695.262 1913.751 1329.465 2746.143 275.531 2575.249 −28.620 

4800 695.721 1928.394 1341.791 2815.692 272.168 2624.246 −28.557 

4900 696.154 1942.743 1353.910 2885.286 268.544 2673.232 −28.496 

5000 696.562 1956.812 1365.827 2954.922 264.719 2722.415 −28.440 

87
 
3.36. Cyclopenta[cd]pyrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Acepyrene 

Acepyrylene 

3,4-Dihydrocyclopenta[cd]pyrene 

C18H10 

226.272 g/mol 

25732-74-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.47 Å 

9.554 Å 

3.884 Å 

1.201 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

-2.6958

-3.4929

-1.2778

-0.0644

1.1387

3.4548

3.5494

2.4166

-1.3314

-2.6558

2.1321

1.0242

1.7235

2.3289

1.5095

-0.1200

1.2683

2.0780

0.2801

-0.1893

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

-2.8503

-1.7357

1.0562

-0.2209

-0.4182

0.7785

2.0085

2.1983

-3.0185

-4.5808

-1.5650

-2.4184

0.0930

-0.5392

-1.9361

-2.7415

-2.1666

-0.7324

3.1712

1.0007

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

0.0459

4.3621

4.5398

2.5261

-3.8603

-1.8983

0.6666

2.9106

3.4186

-0.7343

1.7366

3.1685

-1.9865

-3.5022

-3.8314

-2.7896

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

88
 
Table 3.36: Table of thermodynamic data as a function of temperature for Cyclopenta[cd]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −32.128 353.645 353.645 ∞

100 66.984 293.194 569.215 −27.602 371.221 393.979 −205.789 

200 137.894 359.929 447.774 −17.569 361.917 420.438 −109.805 

250 179.722 395.160 433.703 −9.636 357.542 435.575 −91.006 

298.15 220.390 430.303 430.303 0.000 353.645 450.967 −79.006 

300 221.931 431.671 430.307 0.409 353.502 451.569 −78.624 

350 262.394 468.953 433.159 12.528 349.897 468.207 −69.875 

400 299.825 506.473 439.979 26.598 346.746 485.323 −63.375 

450 333.670 543.777 449.443 42.450 343.990 502.813 −58.364 

500 363.880 580.527 460.720 59.904 341.569 520.606 −54.386 

600 414.455 651.526 486.656 98.922 337.538 556.810 −48.474 

700 454.378 718.530 515.044 142.440 334.453 593.616 −44.295 

800 486.344 781.367 544.450 189.533 332.203 630.796 −41.186 

900 512.356 840.202 574.079 239.511 330.681 668.208 −38.781 

1000 533.815 895.330 603.477 291.853 329.789 705.764 −36.865 

1100 551.713 947.073 632.386 346.156 329.404 743.391 −35.300 

1200 566.773 995.742 660.658 402.101 329.442 781.021 −33.996 

1300 579.539 1041.626 688.215 459.434 329.788 818.642 −32.893 

1400 590.430 1084.984 715.022 517.947 330.360 856.230 −31.946 

1500 599.775 1126.046 741.067 577.469 331.110 893.772 −31.123 

1600 607.839 1165.018 766.356 637.859 331.956 931.255 −30.402 

1700 614.833 1202.083 790.906 699.001 332.851 968.667 −29.763 

1800 620.928 1237.402 814.738 760.796 333.750 1006.068 −29.195 

1900 626.266 1271.120 837.877 823.161 334.634 1043.385 −28.684 

2000 630.960 1303.365 860.352 886.028 335.468 1080.673 −28.224 

2100 635.107 1334.252 882.188 949.335 336.204 1117.913 −27.806 

2200 638.784 1363.884 903.414 1013.033 336.841 1155.122 −27.426 

2300 642.058 1392.353 924.058 1077.079 337.377 1192.303 −27.078 

2400 644.984 1419.742 944.144 1141.433 337.767 1229.433 −26.757 

2500 647.607 1446.125 963.699 1206.065 338.019 1266.623 −26.464 

2600 649.968 1471.572 982.746 1270.946 338.110 1303.730 −26.192 

2700 652.098 1496.142 1001.309 1336.051 338.043 1340.884 −25.940 

2800 654.026 1519.893 1019.408 1401.359 337.801 1378.057 −25.707 

2900 655.777 1542.875 1037.064 1466.850 337.367 1415.208 −25.490 

3000 657.370 1565.134 1054.297 1532.509 336.769 1452.394 −25.288 

3100 658.825 1586.713 1071.126 1598.320 335.955 1489.553 −25.098 

3200 660.155 1607.651 1087.567 1664.270 334.955 1526.789 −24.922 

3300 661.376 1627.984 1103.636 1730.347 333.757 1564.086 −24.757 

3400 662.497 1647.745 1119.350 1796.542 332.341 1601.364 −24.601 

3500 663.530 1666.964 1134.723 1862.844 330.712 1638.675 −24.455 

3600 664.484 1685.670 1149.769 1929.245 328.885 1676.095 −24.319 

3700 665.366 1703.888 1164.500 1995.738 326.838 1713.578 −24.191 

3800 666.183 1721.644 1178.929 2062.316 324.555 1751.080 −24.070 

3900 666.941 1738.958 1193.067 2128.973 322.062 1788.611 −23.955 

4000 667.646 1755.852 1206.927 2195.703 319.350 1826.301 −23.849 

4100 668.303 1772.346 1220.517 2262.500 316.395 1864.012 −23.747 

4200 668.915 1788.458 1233.848 2329.362 313.215 1901.792 −23.652 

4300 669.487 1804.205 1246.930 2396.282 309.802 1939.592 −23.561 

4400 670.022 1819.602 1259.771 2463.258 306.160 1977.534 −23.476 

4500 670.523 1834.665 1272.380 2530.285 302.301 2015.598 −23.396 

4600 670.994 1849.408 1284.764 2597.362 298.189 2053.756 −23.321 

4700 671.435 1863.843 1296.932 2664.483 293.835 2091.931 −23.249 

4800 671.851 1877.984 1308.890 2731.648 289.268 2130.271 −23.182 

4900 672.242 1891.841 1320.646 2798.853 284.441 2168.619 −23.117 

5000 672.610 1905.426 1332.207 2866.095 279.415 2207.191 −23.058 

89
 
3.37. Benz[mno]aceanthrylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Naphtho[1,8,7,6-cdef]fluorene 

C18H10 

226.272 g/mol 

203-13-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.85 Å 

9.674 Å 

3.884 Å 

1.225 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

-2.2473

-2.3599

-1.1360

0.0279

0.1898

-1.0738

-1.0252

-2.2757

-3.4543

-3.5190

2.0661

0.6058

-0.1338

0.5975

2.0427

2.7497

-1.5507

-2.2466

-1.5514

-0.1264

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

1.2713

1.4289

0.2469

2.8086

3.7967

3.5668

2.2788

1.5399

2.0290

3.0541

-0.0123

-1.4004

-2.1667

-1.7997

-0.8496

0.5708

1.0156

2.3066

3.2774

-2.8668

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

4.8430

4.4247

0.3098

-4.4986

-4.4028

-2.2704

-1.0603

-3.1957

-1.1767

1.2499

-3.2606

0.3631

-2.1004

-3.3421

3.8443

2.6165

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

90
 
Table 3.37: Table of thermodynamic data as a function of temperature for Benz[mno]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −32.302 430.636 430.636 ∞

100 67.232 294.220 571.643 −27.742 448.072 470.727 −245.878 

200 138.645 361.270 449.574 −17.661 438.816 497.069 −129.818 

250 180.679 396.694 435.431 −9.684 434.484 512.134 −107.002 

298.15 221.434 432.014 432.014 0.000 430.636 527.448 −92.405 

300 222.976 433.388 432.018 0.411 430.495 528.047 −91.939 

350 263.436 470.832 434.883 12.582 426.943 544.595 −81.275 

400 300.812 508.488 441.730 26.703 423.842 561.613 −73.338 

450 334.578 545.904 451.230 42.603 421.133 579.000 −67.207 

500 364.702 582.745 462.546 60.100 418.756 596.684 −62.334 

600 415.123 653.880 488.559 99.192 414.800 632.659 −55.077 

700 454.924 720.977 517.019 142.771 411.774 669.225 −49.937 

800 486.799 783.881 546.489 189.914 409.574 706.156 −46.106 

900 512.742 842.765 576.173 239.933 408.094 743.315 −43.140 

1000 534.148 897.931 605.620 292.311 407.238 780.612 −40.774 

1100 552.005 949.703 634.571 346.645 406.884 817.977 −38.842 

1200 567.031 998.397 662.882 402.618 406.949 855.343 −37.231 

1300 579.769 1044.300 690.473 459.975 407.319 892.698 −35.868 

1400 590.636 1087.674 717.310 518.509 407.914 930.018 −34.699 

1500 599.962 1128.749 743.382 578.051 408.683 967.290 −33.683 

1600 608.008 1167.733 768.696 638.459 409.547 1004.502 −32.793 

1700 614.987 1204.808 793.268 699.617 410.458 1041.642 −32.005 

1800 621.069 1240.135 817.121 761.427 411.372 1078.770 −31.304 

1900 626.395 1273.861 840.279 823.806 412.269 1115.813 −30.675 

2000 631.079 1306.112 862.770 886.684 413.116 1152.827 −30.108 

2100 635.216 1337.005 884.622 950.003 413.863 1189.792 −29.594 

2200 638.885 1366.641 905.863 1013.712 414.510 1226.725 −29.126 

2300 642.152 1395.114 926.520 1077.767 415.056 1263.631 −28.697 

2400 645.071 1422.507 946.619 1142.131 415.455 1300.484 −28.304 

2500 647.689 1448.894 966.186 1206.771 415.715 1337.398 −27.943 

2600 650.044 1474.344 985.244 1271.660 415.814 1374.227 −27.608 

2700 652.169 1498.917 1003.816 1336.772 415.755 1411.104 −27.299 

2800 654.093 1522.670 1021.925 1402.087 415.520 1448.000 −27.012 

2900 655.839 1545.654 1039.590 1467.585 415.092 1484.873 −26.745 

3000 657.429 1567.915 1056.832 1533.249 414.500 1521.781 −26.496 

3100 658.880 1589.496 1073.669 1599.066 413.692 1558.661 −26.263 

3200 660.208 1610.436 1090.117 1665.021 412.698 1595.619 −26.045 

3300 661.425 1630.771 1106.194 1731.104 411.504 1632.637 −25.842 

3400 662.544 1650.533 1121.915 1797.303 410.093 1669.637 −25.650 

3500 663.575 1669.754 1137.294 1863.610 408.469 1706.669 −25.470 

3600 664.526 1688.461 1152.345 1930.015 406.646 1743.809 −25.301 

3700 665.406 1706.680 1167.082 1996.512 404.603 1781.013 −25.143 

3800 666.221 1724.436 1181.517 2063.094 402.324 1818.237 −24.993 

3900 666.977 1741.752 1195.661 2129.755 399.835 1855.488 −24.851 

4000 667.681 1758.647 1209.525 2196.488 397.126 1892.898 −24.718 

4100 668.336 1775.142 1223.120 2263.289 394.175 1930.330 −24.592 

4200 668.946 1791.255 1236.456 2330.154 390.998 1967.831 −24.473 

4300 669.517 1807.002 1249.542 2397.077 387.588 2005.351 −24.360 

4400 670.051 1822.400 1262.387 2464.056 383.949 2043.013 −24.253 

4500 670.551 1837.464 1275.000 2531.086 380.093 2080.797 −24.153 

4600 671.020 1852.207 1287.388 2598.165 375.983 2118.676 −24.058 

4700 671.461 1866.643 1299.560 2665.289 371.632 2156.571 −23.967 

4800 671.875 1880.784 1311.522 2732.456 367.068 2194.631 −23.882 

4900 672.265 1894.641 1323.281 2799.664 362.243 2232.699 −23.800 

5000 672.633 1908.227 1334.845 2866.909 357.219 2270.991 −23.724 

91
 
3.38. Benzo[ghi]fluoranthene
 

Other names: Benzo[mno]fluoranthene 

2,13-Benzofluoranthene 

7,10-Benzofluoranthene 

Benzofluoranthene 

Formula: C18H10 

Mass: 226.272 g/mol 

CAS Number: 203-12-3 

Point Group: C2v 

Length: 11.38 Å 

Width: 9.630 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.182 

Cartesian coordinates:

C -0.7491 -1.4850 0.0000 C 2.4558 1.8763 0.0000 H -1.6224 -3.4617 0.0000

C -3.4440 -0.5275 0.0000 C 1.3275 2.6661 0.0000 H -1.4082 3.7629 0.0000

C -3.1185 -1.8697 0.0000 C 2.4089 0.4345 0.0000 H -3.4351 2.3621 0.0000

C -1.7861 -2.3801 0.0000 C 1.1388 -0.1089 0.0000 H 3.4449 2.3478 0.0000

C -2.4070 0.4445 0.0000 C 0.7429 -1.4881 0.0000 H 1.4239 3.7570 0.0000

C -1.1393 -0.1042 0.0000 C 1.7762 -2.3875 0.0000 H 1.6080 -3.4684 0.0000

C -1.3164 2.6716 0.0000 C 3.1107 -1.8826 0.0000 H 3.9211 -2.6208 0.0000

C -2.4480 1.8865 0.0000 C 3.4418 -0.5418 0.0000 H 4.4893 -0.2242 0.0000

C 0.0044 2.0987 0.0000 H -4.4902 -0.2056 0.0000

C 0.0015 0.7270 0.0000 H -3.9320 -2.6045 0.0000

92
 
Table 3.38: Table of thermodynamic data as a function of temperature for Benzo[ghi]fluoranthene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −32.087 375.174 375.174 ∞

100 67.480 289.506 564.247 −27.474 392.878 416.004 −217.294 

200 137.093 356.134 443.454 −17.464 383.550 442.830 −115.653 

250 178.622 391.152 429.468 −9.579 379.127 458.162 −95.726 

298.15 219.155 426.088 426.088 0.000 375.174 473.752 −82.998 

300 220.693 427.448 426.092 0.407 375.028 474.363 −82.592 

350 261.118 464.535 428.928 12.462 371.360 491.216 −73.309 

400 298.568 501.885 435.713 26.469 368.145 508.557 −66.409 

450 332.466 539.044 445.134 42.260 365.328 526.281 −61.088 

500 362.746 575.671 456.362 59.655 362.849 544.313 −56.863 

600 413.486 646.477 482.198 98.568 358.713 581.013 −50.581 

700 453.572 713.345 510.492 141.997 355.538 618.331 −46.140 

800 485.686 776.084 539.812 189.017 353.215 656.034 −42.834 

900 511.821 834.849 569.365 238.936 351.634 693.979 −40.277 

1000 533.382 889.926 598.697 291.229 350.693 732.073 −38.239 

1100 551.362 941.631 627.547 345.493 350.270 770.242 −36.575 

1200 566.488 990.273 655.767 401.407 350.276 808.418 −35.189 

1300 579.305 1036.136 683.279 458.714 350.596 846.587 −34.016 

1400 590.236 1079.478 710.046 517.205 351.147 884.725 −33.009 

1500 599.615 1120.528 736.055 576.709 351.879 922.818 −32.135 

1600 607.705 1159.491 761.313 637.085 352.710 960.853 −31.368 

1700 614.719 1196.548 785.834 698.215 353.593 998.818 −30.689 

1800 620.832 1231.861 809.640 759.999 354.482 1036.773 −30.086 

1900 626.183 1265.575 832.756 822.356 355.356 1074.644 −29.543 

2000 630.889 1297.816 855.209 885.214 356.183 1112.487 −29.055 

2100 635.045 1328.700 877.026 948.515 356.912 1150.282 −28.611 

2200 638.730 1358.329 898.234 1012.208 357.543 1188.046 −28.207 

2300 642.011 1386.795 918.861 1076.248 358.075 1225.784 −27.838 

2400 644.942 1414.182 938.933 1140.598 358.460 1263.469 −27.498 

2500 647.570 1440.564 958.474 1205.226 358.708 1301.215 −27.187 

2600 649.935 1466.009 977.508 1270.103 358.795 1338.878 −26.898 

2700 652.068 1490.578 996.058 1335.205 358.725 1376.589 −26.631 

2800 653.999 1514.328 1014.146 1400.510 358.481 1414.319 −26.384 

2900 655.753 1537.309 1031.792 1465.999 358.044 1452.026 −26.153 

3000 657.348 1559.567 1049.015 1531.656 357.443 1489.769 −25.939 

3100 658.805 1581.146 1065.835 1597.464 356.628 1527.484 −25.737 

3200 660.137 1602.083 1082.267 1663.412 355.626 1565.277 −25.550 

3300 661.359 1622.416 1098.328 1729.488 354.426 1603.130 −25.375 

3400 662.482 1642.176 1114.035 1795.681 353.009 1640.966 −25.210 

3500 663.516 1661.395 1129.400 1861.981 351.378 1678.834 −25.055 

3600 664.471 1680.100 1144.439 1928.381 349.549 1716.810 −24.910 

3700 665.354 1698.318 1159.163 1994.873 347.501 1754.850 −24.774 

3800 666.171 1716.073 1173.586 2061.450 345.217 1792.910 −24.645 

3900 666.930 1733.387 1187.719 2128.106 342.723 1830.997 −24.523 

4000 667.636 1750.281 1201.573 2194.834 340.010 1869.244 −24.409 

4100 668.293 1766.775 1215.158 2261.631 337.054 1907.512 −24.302 

4200 668.906 1782.887 1228.484 2328.492 333.873 1945.850 −24.200 

4300 669.479 1798.634 1241.561 2395.411 330.459 1984.207 −24.103 

4400 670.015 1814.031 1254.398 2462.386 326.817 2022.706 −24.012 

4500 670.516 1829.094 1267.002 2529.413 322.957 2061.327 −23.927 

4600 670.987 1843.836 1279.382 2596.488 318.844 2100.043 −23.846 

4700 671.429 1858.271 1291.546 2663.609 314.489 2138.775 −23.769 

4800 671.845 1872.411 1303.500 2730.773 309.922 2177.672 −23.697 

4900 672.236 1886.268 1315.253 2797.977 305.094 2216.577 −23.629 

5000 672.605 1899.853 1326.809 2865.220 300.067 2255.707 −23.565 

93
 
3.39. Pleiadene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzo[5,6]cyclohepta[1,2,3-de]naphthalene 

Benzopleiadiene 

C18H12 

228.29 g/mol 

206-92-8 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.34 Å 

9.239 Å 

3.897 Å 

1.336 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

0.0309

0.0510

-1.0544

1.3146

2.4992

2.5190

1.3532

-1.0964

-2.5239

-3.1740

1.4692

-0.0014

-0.8154

2.1555

1.4901

0.0457

-0.6522

2.2526

1.9878

0.6899

0.0066

0.0004

0.0067

0.0001

-0.0122

-0.0192

-0.0133

0.0172

0.0260

0.0272

C

C

C

C

C

C

C

C

H

H

-2.4887

-3.2524

-4.6551

-5.3281

-4.6190

-5.3615

-4.7213

-3.3193

-0.8147

1.2980

-0.5898

-1.7679

-1.7641

-0.5649

0.6703

1.8858

3.1030

3.1447

-1.8834

3.2485

0.0207

0.0265

0.0371

0.0407

0.0362

0.0410

0.0401

0.0334

0.0001

0.0054

H

H

H

H

H

H

H

H

H

H

3.4420

3.4768

1.3660

-0.8850

-2.7247

-5.2014

-6.4203

-6.4525

-5.2933

-2.8174

2.0417

-0.4794

-1.7451

3.3265

-2.7239

-2.7103

-0.5356

1.8272

4.0338

4.1146

-0.0170

-0.0291

-0.0185

0.0194

0.0222

0.0422

0.0485

0.0456

0.0448

0.0331

94
 
Table 3.39: Table of thermodynamic data as a function of temperature for Pleiadene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.486 424.656 424.656 ∞

100 77.959 301.850 604.933 −30.308 444.993 476.958 −249.132 

200 151.571 377.230 472.296 −19.013 434.256 513.200 −134.031 

250 194.418 415.619 457.105 −10.372 429.194 533.522 −111.471 

298.15 236.297 453.450 453.450 0.000 424.656 554.038 −97.063 

300 237.888 454.917 453.455 0.439 424.488 554.840 −96.604 

350 279.766 494.764 456.506 13.390 420.268 576.907 −86.097 

400 318.663 534.698 463.786 28.365 416.565 599.537 −78.290 

450 353.958 574.306 473.870 45.196 413.326 622.606 −72.269 

500 385.569 613.267 485.868 63.699 410.493 646.029 −67.489 

600 438.776 688.456 513.422 105.020 405.835 693.596 −60.382 

700 481.116 759.393 543.547 151.093 402.366 741.850 −55.356 

800 515.310 825.948 574.732 200.972 399.950 790.517 −51.614 

900 543.366 888.315 606.147 253.951 398.454 839.427 −48.718 

1000 566.684 946.808 637.319 309.488 397.754 888.468 −46.408 

1100 586.258 1001.763 667.978 367.163 397.703 937.553 −44.520 

1200 602.816 1053.504 697.971 426.639 398.193 986.606 −42.945 

1300 616.915 1102.326 727.215 487.644 399.090 1035.609 −41.610 

1400 628.987 1148.498 755.673 549.955 400.296 1084.533 −40.464 

1500 639.378 1192.256 783.332 613.386 401.748 1133.363 −39.466 

1600 648.368 1233.815 810.200 677.784 403.349 1182.084 −38.590 

1700 656.180 1273.362 836.291 743.020 405.046 1230.685 −37.814 

1800 663.002 1311.065 861.628 808.987 406.783 1279.229 −37.121 

1900 668.984 1347.076 886.238 875.593 408.534 1327.641 −36.499 

2000 674.253 1381.527 910.147 942.760 410.260 1375.978 −35.936 

2100 678.912 1414.539 933.385 1010.423 411.905 1424.220 −35.425 

2200 683.048 1446.219 955.981 1078.525 413.467 1472.390 −34.958 

2300 686.734 1476.665 977.962 1147.018 414.939 1520.487 −34.531 

2400 690.030 1505.963 999.355 1215.859 416.275 1568.493 −34.137 

2500 692.987 1534.192 1020.187 1285.012 417.478 1616.522 −33.775 

2600 695.649 1561.425 1040.484 1354.447 418.524 1664.427 −33.438 

2700 698.053 1587.724 1060.268 1424.134 419.415 1712.341 −33.127 

2800 700.230 1613.151 1079.562 1494.050 420.133 1760.244 −32.837 

2900 702.208 1637.758 1098.388 1564.173 420.657 1808.086 −32.566 

3000 704.008 1661.595 1116.766 1634.485 421.015 1855.930 −32.314 

3100 705.652 1684.706 1134.716 1704.970 421.155 1903.717 −32.077 

3200 707.157 1707.134 1152.255 1775.611 421.105 1951.550 −31.855 

3300 708.537 1728.916 1169.402 1846.397 420.850 1999.413 −31.647 

3400 709.806 1750.087 1186.171 1917.315 420.374 2047.231 −31.451 

3500 710.975 1770.679 1202.578 1988.355 419.678 2095.053 −31.266 

3600 712.054 1790.724 1218.638 2059.507 418.776 2142.955 −31.093 

3700 713.052 1810.247 1234.365 2130.763 417.648 2190.900 −30.929 

3800 713.977 1829.275 1249.771 2202.115 416.274 2238.833 −30.774 

3900 714.836 1847.832 1264.869 2273.556 414.683 2286.776 −30.627 

4000 715.634 1865.941 1279.671 2345.080 412.863 2334.853 −30.489 

4100 716.378 1883.621 1294.186 2416.681 410.790 2382.929 −30.358 

4200 717.072 1900.892 1308.427 2488.354 408.483 2431.052 −30.234 

4300 717.720 1917.773 1322.402 2560.094 405.931 2479.173 −30.115 

4400 718.326 1934.280 1336.122 2631.896 403.142 2527.419 −30.004 

4500 718.894 1950.429 1349.594 2703.758 400.123 2575.769 −29.898 

4600 719.427 1966.236 1362.828 2775.674 396.842 2624.191 −29.798 

4700 719.928 1981.713 1375.832 2847.642 393.306 2672.612 −29.702 

4800 720.399 1996.875 1388.613 2919.659 389.548 2721.182 −29.612 

4900 720.842 2011.734 1401.178 2991.721 385.518 2769.742 −29.525 

5000 721.260 2026.301 1413.536 3063.826 381.280 2818.515 −29.444 

95
 
3.40. Triphenylene
 

Other names: Benzo[l]phenanthrene 

9,10-Benzophenanthrene 

1,2,3,4-Dibenznaphthalene 

Isochrysene 

Formula: C18H12 

Mass: 228.288 g/mol 

CAS Number: 217-59-4 

Point Group: D3h 

Length: 11.65 Å 

Width: 10.41 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.118 

Cartesian coordinates:

C -1.1563 0.8409 0.0000 C -1.5591 -3.3952 0.0000 H -3.0510 3.6851 0.0000

C 0.1216 1.4246 0.0000 C -0.3042 -2.8203 0.0000 H -3.2880 1.2083 0.0000

C 0.2348 2.8270 0.0000 C 1.3064 0.5809 0.0000 H -3.4573 -0.5646 0.0000

C -0.8887 3.6289 0.0000 C 1.1730 -0.8176 0.0000 H -3.6930 -3.0414 0.0000

C -2.1608 3.0479 0.0000 C 2.3308 -1.6169 0.0000 H -1.6658 -4.4848 0.0000

C -2.2904 1.6736 0.0000 C 3.5870 -1.0448 0.0000 H 0.5976 -3.4516 0.0000

C -0.1501 -1.4219 0.0000 C 3.7199 0.3474 0.0000 H 2.2175 -2.7118 0.0000

C -1.2945 -0.6070 0.0000 C 2.5946 1.1468 0.0000 H 4.4804 -1.6775 0.0000

C -2.5657 -1.2101 0.0000 H 1.2397 3.2763 0.0000 H 4.7169 0.7997 0.0000

C -2.6983 -2.5841 0.0000 H -0.7874 4.7189 0.0000 H 2.6904 2.2433 0.0000

96
 
Table 3.40: Table of thermodynamic data as a function of temperature for Triphenylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.559 285.004 285.004 ∞

100 79.943 299.694 600.314 −30.062 290.684 322.864 −168.644 

200 149.884 375.137 469.032 −18.779 279.935 359.297 −93.837 

250 191.934 413.052 454.029 −10.244 274.766 379.736 −79.340 

298.15 233.558 450.418 450.418 0.000 270.100 400.386 −70.145 

300 235.147 451.868 450.423 0.434 269.928 401.194 −69.853 

350 277.103 491.295 453.441 13.249 265.571 423.425 −63.191 

400 316.233 530.888 460.648 28.096 261.740 446.237 −58.271 

450 351.805 570.225 470.642 44.813 258.387 469.504 −54.497 

500 383.678 608.973 482.543 63.215 255.453 493.135 −51.516 

600 437.289 683.856 509.909 104.368 250.628 541.148 −47.110 

700 479.879 754.585 539.862 150.306 247.024 589.873 −44.016 

800 514.221 820.984 570.897 200.070 244.492 639.029 −41.723 

900 542.369 883.229 602.180 252.944 242.892 688.442 −39.955 

1000 565.753 941.620 633.235 308.385 242.095 737.997 −38.548 

1100 585.381 996.489 663.789 365.970 241.954 787.605 −37.399 

1200 601.989 1048.156 693.688 425.361 242.359 837.190 −36.441 

1300 616.135 1096.914 722.848 486.286 243.176 886.730 −35.629 

1400 628.254 1143.030 751.229 548.521 244.307 936.198 −34.929 

1500 638.690 1186.739 778.819 611.880 245.686 985.578 −34.320 

1600 647.722 1228.255 805.622 676.212 247.222 1034.853 −33.784 

1700 655.575 1267.763 831.654 741.386 248.856 1084.012 −33.307 

1800 662.435 1305.434 856.937 807.294 250.534 1133.117 −32.882 

1900 668.454 1341.414 881.496 873.845 252.231 1182.094 −32.497 

2000 673.756 1375.839 905.359 940.961 253.905 1230.998 −32.150 

2100 678.447 1408.828 928.554 1008.575 255.501 1279.811 −31.833 

2200 682.612 1440.487 951.109 1076.632 257.018 1328.552 −31.543 

2300 686.324 1470.914 973.052 1145.083 258.449 1377.224 −31.277 

2400 689.645 1500.195 994.410 1213.884 259.744 1425.806 −31.031 

2500 692.625 1528.409 1015.209 1283.000 260.910 1474.412 −30.806 

2600 695.309 1555.628 1035.474 1352.399 261.921 1522.896 −30.595 

2700 697.732 1581.915 1055.229 1422.053 262.779 1571.391 −30.400 

2800 699.927 1607.330 1074.495 1491.938 263.466 1619.875 −30.219 

2900 701.921 1631.927 1093.295 1562.032 263.960 1668.300 −30.049 

3000 703.738 1655.754 1111.649 1632.317 264.291 1716.728 −29.890 

3100 705.396 1678.857 1129.575 1702.775 264.405 1765.099 −29.741 

3200 706.914 1701.277 1147.092 1773.391 264.329 1813.517 −29.602 

3300 708.306 1723.051 1164.217 1844.153 264.051 1861.966 −29.472 

3400 709.587 1744.216 1180.966 1915.049 263.553 1910.371 −29.349 

3500 710.766 1764.802 1197.354 1986.067 262.835 1958.781 −29.233 

3600 711.856 1784.841 1213.396 2057.199 261.913 2007.270 −29.124 

3700 712.863 1804.359 1229.106 2128.436 260.766 2055.804 −29.022 

3800 713.797 1823.382 1244.495 2199.769 259.373 2104.327 −28.925 

3900 714.664 1841.934 1259.577 2271.193 257.765 2152.859 −28.834 

4000 715.470 1860.038 1274.364 2342.700 255.928 2201.526 −28.748 

4100 716.221 1877.715 1288.865 2414.285 253.839 2250.192 −28.667 

4200 716.921 1894.982 1303.091 2485.942 251.516 2298.906 −28.590 

4300 717.576 1911.860 1317.053 2557.668 248.950 2347.618 −28.517 

4400 718.188 1928.363 1330.760 2629.456 246.146 2396.455 −28.449 

4500 718.762 1944.510 1344.220 2701.304 243.114 2445.398 −28.385 

4600 719.300 1960.313 1357.442 2773.207 239.819 2494.412 −28.324 

4700 719.805 1975.788 1370.434 2845.163 236.271 2543.425 −28.266 

4800 720.281 1990.947 1383.204 2917.167 232.501 2592.587 −28.213 

4900 720.729 2005.804 1395.759 2989.218 228.460 2641.740 −28.161 

5000 721.151 2020.369 1408.106 3061.312 224.210 2691.106 −28.113 

97
 
3.41. Benzo[c]phenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

3,4-Benzophenanthrene 

Tetrahelicene 

C18H12 

228.288 g/mol 

195-19-7 

C2 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.02 Å 

9.327 Å 

4.626 Å 

1.289 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

2.6784

3.8336

3.7255

1.4427

1.2836

2.4609

2.3957

1.2094

0.0000

0.0000

-2.2486

-1.5118

-0.1720

-1.6493

-0.2836

0.4638

1.8825

2.5243

0.3855

1.7854

0.4178

0.1023

-0.1725

0.3974

0.0547

-0.1657

-0.3270

-0.1909

-0.0000

-0.0000

C

C

C

C

C

C

C

C

H

H

-1.2093

-2.3957

-1.2836

-2.4609

-3.7255

-3.8336

-2.6784

-1.4428

2.7729

4.8091

2.5243

1.8825

-0.2836

0.4638

-0.1720

-1.5118

-2.2486

-1.6493

-3.3059

-2.0083

0.1909

0.3270

-0.0547

0.1657

0.1725

-0.1023

-0.4178

-0.3974

0.6867

0.0963

H

H

H

H

H

H

H

H

H

H

4.6186

0.5623

3.3214

1.1519

-1.1519

-3.3214

-4.6186

-4.8091

-2.7730

-0.5623

0.4255

-2.2457

2.4356

3.6177

3.6177

2.4357

0.4256

-2.0083

-3.3059

-2.2457

-0.3892

0.6723

-0.5226

-0.2459

0.2459

0.5226

0.3892

-0.0964

-0.6867

-0.6723

98
 
Table 3.41: Table of thermodynamic data as a function of temperature for Benzo[c]phenanthrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −34.876 305.237 305.237 ∞

100 76.837 298.509 596.432 −29.792 316.154 348.453 −182.009 

200 148.642 372.402 466.014 −18.722 305.192 385.101 −100.576 

250 191.405 410.121 451.044 −10.231 299.979 405.682 −84.761 

298.15 233.497 447.437 447.437 0.000 295.300 426.475 −74.715 

300 235.100 448.886 447.442 0.433 295.127 427.288 −74.396 

350 277.347 488.330 450.460 13.254 290.776 449.668 −67.108 

400 316.639 527.968 457.672 28.118 286.962 472.627 −61.718 

450 352.294 567.358 467.675 44.857 283.631 496.039 −57.577 

500 384.207 606.160 479.589 63.285 280.723 519.812 −54.303 

600 437.838 681.141 506.987 104.493 275.953 568.102 −49.457 

700 480.422 751.954 536.976 150.485 272.403 617.094 −46.047 

800 514.753 818.426 568.047 200.303 269.925 666.509 −43.518 

900 542.887 880.732 599.366 253.230 268.378 716.174 −41.565 

1000 566.254 939.177 630.456 308.722 267.632 765.976 −40.010 

1100 585.861 994.093 661.043 366.356 267.540 815.826 −38.740 

1200 602.446 1045.801 690.973 425.794 267.992 865.648 −37.680 

1300 616.568 1094.595 720.162 486.763 268.853 915.423 −36.781 

1400 628.662 1140.741 748.570 549.040 270.026 965.121 −36.008 

1500 639.073 1184.478 776.185 612.439 271.445 1014.728 −35.335 

1600 648.081 1226.017 803.013 676.807 273.017 1064.228 −34.743 

1700 655.911 1265.548 829.067 742.016 274.686 1113.610 −34.216 

1800 662.750 1303.236 854.371 807.957 276.397 1162.936 −33.747 

1900 668.748 1339.234 878.950 874.538 278.124 1212.131 −33.323 

2000 674.032 1373.673 902.832 941.683 279.827 1261.253 −32.940 

2100 678.704 1406.674 926.044 1009.324 281.450 1310.281 −32.591 

2200 682.853 1438.345 948.615 1077.406 282.992 1359.238 −32.272 

2300 686.551 1468.783 970.574 1145.880 284.446 1408.123 −31.979 

2400 689.857 1498.073 991.947 1214.703 285.763 1456.917 −31.708 

2500 692.825 1526.296 1012.760 1283.840 286.950 1505.736 −31.460 

2600 695.496 1553.522 1033.038 1353.258 287.980 1554.431 −31.228 

2700 697.909 1579.816 1052.805 1422.930 288.856 1603.136 −31.014 

2800 700.094 1605.237 1072.083 1492.832 289.560 1651.829 −30.815 

2900 702.079 1629.840 1090.894 1562.943 290.071 1700.463 −30.628 

3000 703.886 1653.672 1109.258 1633.242 290.416 1749.099 −30.454 

3100 705.537 1676.780 1127.195 1703.715 290.545 1797.678 −30.290 

3200 707.047 1699.204 1144.721 1774.345 290.483 1846.304 −30.137 

3300 708.433 1720.982 1161.855 1845.120 290.218 1894.960 −29.994 

3400 709.707 1742.150 1178.613 1916.028 289.732 1943.572 −29.859 

3500 710.881 1762.740 1195.009 1987.058 289.026 1992.188 −29.731 

3600 711.964 1782.782 1211.059 2058.201 288.115 2040.884 −29.612 

3700 712.967 1802.303 1226.776 2129.448 286.978 2089.623 −29.500 

3800 713.896 1821.329 1242.173 2200.792 285.596 2138.351 −29.393 

3900 714.758 1839.884 1257.262 2272.225 283.997 2187.088 −29.292 

4000 715.560 1857.990 1272.055 2343.741 282.169 2235.961 −29.198 

4100 716.307 1875.669 1286.562 2415.335 280.089 2284.831 −29.109 

4200 717.004 1892.938 1300.795 2487.001 277.775 2333.750 −29.024 

4300 717.655 1909.817 1314.763 2558.734 275.216 2382.666 −28.943 

4400 718.264 1926.323 1328.475 2630.530 272.420 2431.707 −28.867 

4500 718.834 1942.471 1341.941 2702.386 269.396 2480.854 −28.796 

4600 719.369 1958.276 1355.168 2774.296 266.108 2530.072 −28.729 

4700 719.872 1973.752 1368.165 2846.258 262.566 2579.289 −28.665 

4800 720.345 1988.913 1380.940 2918.270 258.804 2628.654 −28.605 

4900 720.791 2003.771 1393.500 2990.327 254.769 2678.011 −28.547 

5000 721.210 2018.337 1405.852 3062.427 250.525 2727.580 −28.494 

99
 
3.42. Benz[a]anthracene
 

Other names: 1,2-Benzanthracene 

1,2-Benzanthrene 

Benzo[b]phenanthrene 

2,3-Benzophenanthrene 

Tetraphene 

Naphthanthracene 

Formula: C18H12 

Mass: 228.288 g/mol 

CAS Number: 56-55-3 

Point Group: Cs 

Length: 13.80 Å 

Width: 8.704 Å 

Breadth: 3.883 Å 

L/B Ratio: 1.585 

Cartesian coordinates:

C 4.3276 -1.3720 0.0000 C -0.9585 2.3538 0.0000 H 4.0707 2.0386 0.0000

C 4.7179 -0.0062 0.0000 C -2.2708 2.0403 0.0000 H 2.6973 -2.7657 0.0000

C 3.7786 0.9824 0.0000 C -1.7551 -0.3698 0.0000 H 1.7064 2.7132 0.0000

C 3.0077 -1.7148 0.0000 C -2.7060 0.6648 0.0000 H 0.3218 -2.0907 0.0000

C 1.9997 -0.7038 0.0000 C -4.0775 0.3501 0.0000 H -0.6272 3.3988 0.0000

C 2.3883 0.6571 0.0000 C -4.4898 -0.9671 0.0000 H -3.0395 2.8217 0.0000

C 1.4013 1.6594 0.0000 C -3.5441 -2.0002 0.0000 H -4.8146 1.1611 0.0000

C 0.6327 -1.0334 0.0000 C -2.1961 -1.7059 0.0000 H -5.5573 -1.2102 0.0000

C -0.3385 -0.0434 0.0000 H 5.1051 -2.1430 0.0000 H -3.8797 -3.0423 0.0000

C 0.0551 1.3252 0.0000 H 5.7854 0.2376 0.0000 H -1.4414 -2.5074 0.0000

100
 
Table 3.42: Table of thermodynamic data as a function of temperature for Benz[a]anthracene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.228 287.026 287.026 ∞

100 78.069 307.783 607.944 −30.016 310.930 342.301 −178.796 

200 149.754 382.483 476.635 −18.830 300.084 377.977 −98.715 

250 192.512 420.449 461.583 −10.283 294.927 398.047 −83.166 

298.15 234.568 457.958 457.958 0.000 290.300 418.338 −73.290 

300 236.169 459.414 457.962 0.435 290.129 419.132 −72.976 

350 278.336 499.017 460.994 13.308 285.830 440.981 −65.811 

400 317.527 538.780 468.233 28.219 282.063 463.403 −60.513 

450 353.078 578.269 478.269 45.000 278.774 486.271 −56.444 

500 384.896 617.148 490.220 63.464 275.902 509.497 −53.226 

600 438.384 692.242 517.687 104.733 271.193 556.682 −48.462 

700 480.881 763.132 547.739 150.775 267.693 604.560 −45.112 

800 515.160 829.661 578.866 200.636 265.258 652.854 −42.626 

900 543.260 892.013 610.233 253.602 263.750 701.393 −40.707 

1000 566.602 950.497 641.366 309.130 263.040 750.066 −39.179 

1100 586.189 1005.445 671.992 366.798 262.982 798.782 −37.930 

1200 602.756 1057.180 701.957 426.267 263.465 847.467 −36.889 

1300 616.859 1105.998 731.177 487.267 264.357 896.102 −36.005 

1400 628.936 1152.165 759.614 549.572 265.558 944.660 −35.245 

1500 639.330 1195.921 787.255 612.998 267.004 993.123 −34.583 

1600 648.322 1237.476 814.106 677.391 268.601 1041.478 −34.000 

1700 656.137 1277.020 840.183 742.623 270.293 1089.713 −33.482 

1800 662.961 1314.721 865.507 808.586 272.026 1137.891 −33.020 

1900 668.946 1350.730 890.105 875.187 273.773 1185.937 −32.603 

2000 674.217 1385.179 914.003 942.351 275.495 1233.909 −32.226 

2100 678.878 1418.189 937.232 1010.010 277.136 1281.787 −31.882 

2200 683.016 1449.868 959.818 1078.109 278.695 1329.591 −31.568 

2300 686.703 1480.312 981.791 1146.599 280.165 1377.324 −31.279 

2400 690.001 1509.609 1003.177 1215.437 281.497 1424.965 −31.013 

2500 692.960 1537.837 1024.002 1284.588 282.698 1472.629 −30.768 

2600 695.623 1565.068 1044.292 1354.019 283.741 1520.170 −30.540 

2700 698.029 1591.367 1064.070 1423.704 284.630 1567.720 −30.329 

2800 700.207 1616.793 1083.358 1493.617 285.345 1615.258 −30.132 

2900 702.185 1641.399 1102.179 1563.738 285.866 1662.736 −29.948 

3000 703.987 1665.235 1120.552 1634.048 286.222 1710.217 −29.777 

3100 705.632 1688.346 1138.498 1704.530 286.360 1757.639 −29.615 

3200 707.138 1710.773 1156.032 1775.170 286.308 1805.108 −29.465 

3300 708.519 1732.554 1173.174 1845.954 286.052 1852.607 −29.324 

3400 709.788 1753.725 1189.940 1916.870 285.574 1900.061 −29.190 

3500 710.958 1774.317 1206.343 1987.908 284.876 1947.520 −29.065 

3600 712.038 1794.361 1222.400 2059.059 283.973 1995.058 −28.947 

3700 713.037 1813.884 1238.123 2130.313 282.843 2042.639 −28.836 

3800 713.963 1832.911 1253.526 2201.664 281.468 2090.209 −28.731 

3900 714.822 1851.468 1268.621 2273.104 279.876 2137.788 −28.632 

4000 715.621 1869.576 1283.420 2344.626 278.054 2185.502 −28.539 

4100 716.365 1887.256 1297.933 2416.226 275.980 2233.214 −28.451 

4200 717.060 1904.527 1312.170 2487.898 273.672 2280.973 −28.367 

4300 717.708 1921.407 1326.143 2559.636 271.118 2328.731 −28.288 

4400 718.315 1937.914 1339.860 2631.438 268.328 2376.613 −28.213 

4500 718.884 1954.063 1353.330 2703.298 265.308 2424.600 −28.143 

4600 719.417 1969.869 1366.562 2775.213 262.025 2472.659 −28.077 

4700 719.918 1985.347 1379.564 2847.180 258.488 2520.717 −28.014 

4800 720.389 2000.509 1392.343 2919.196 254.730 2568.923 −27.955 

4900 720.833 2015.367 1404.906 2991.257 250.699 2617.120 −27.898 

5000 721.251 2029.934 1417.262 3063.362 246.460 2665.529 −27.846 

101
 
3.43. Chrysene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzo[a]phenanthrene 

1,2-Benzophenanthrene 

C18H12 

228.288 g/mol 

218-01-9 

C2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.77 Å 

7.961 Å 

3.885 Å 

1.729 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

4.1085

4.6249

3.7736

2.7519

1.8519

2.3719

1.4782

0.1337

0.4243

-0.4243

-1.2441

0.0663

1.1435

-1.4535

-0.3605

0.9471

2.0632

1.8708

-0.5540

0.5541

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

-1.4781

-0.1337

-2.3719

-1.8520

-2.7520

-4.1086

-4.6248

-3.7736

4.7995

5.7094

-2.0631

-1.8707

-0.9470

0.3605

1.4535

1.2439

-0.0664

-1.1436

-2.0934

0.2159

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

4.1673

2.3360

1.9023

-0.5637

-1.9022

0.5637

-2.3362

-4.7996

-5.7094

-4.1672

2.1663

-2.4726

3.0738

2.7227

-3.0738

-2.7226

2.4726

2.0932

-0.2162

-2.1664

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

102
 
Table 3.43: Table of thermodynamic data as a function of temperature for Chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.475 281.030 281.030 ∞

100 79.285 304.944 606.208 −30.126 289.020 320.675 −167.500 

200 150.275 380.247 474.535 −18.858 278.256 356.597 −93.132 

250 192.777 418.301 459.466 −10.291 273.119 376.776 −78.721 

298.15 234.638 455.839 455.839 0.000 268.500 397.170 −69.581 

300 236.232 457.295 455.844 0.436 268.330 397.968 −69.291 

350 278.262 496.897 458.875 13.308 264.030 419.923 −62.669 

400 317.370 536.645 466.113 28.213 260.257 442.451 −57.777 

450 352.873 576.112 476.147 44.984 256.958 465.426 −54.024 

500 384.665 614.968 488.092 63.438 254.076 488.761 −51.059 

600 438.127 690.017 515.547 104.682 249.342 536.165 −46.676 

700 480.610 760.866 545.584 150.698 245.816 584.268 −43.598 

800 514.877 827.358 576.695 200.531 243.353 632.791 −41.316 

900 542.970 889.677 608.046 253.468 241.816 681.562 −39.556 

1000 566.310 948.129 639.162 308.967 241.077 730.470 −38.155 

1100 585.900 1003.050 669.772 366.605 240.989 779.424 −37.011 

1200 602.474 1054.760 699.721 426.047 241.445 828.350 −36.056 

1300 616.587 1103.556 728.926 487.018 242.308 877.229 −35.247 

1400 628.675 1149.703 757.349 549.297 243.483 926.031 −34.550 

1500 639.082 1193.441 784.976 612.697 244.903 974.742 −33.943 

1600 648.087 1234.981 811.814 677.066 246.476 1023.345 −33.408 

1700 655.916 1274.511 837.879 742.275 248.145 1071.831 −32.933 

1800 662.752 1312.200 863.191 808.216 249.856 1120.260 −32.508 

1900 668.749 1348.198 887.778 874.798 251.584 1168.559 −32.125 

2000 674.032 1382.637 911.666 941.943 253.287 1216.784 −31.778 

2100 678.704 1415.639 934.884 1009.584 254.910 1264.917 −31.462 

2200 682.853 1447.310 957.461 1077.666 256.452 1312.977 −31.173 

2300 686.550 1477.747 979.425 1146.140 257.906 1360.966 −30.908 

2400 689.856 1507.037 1000.803 1214.963 259.223 1408.864 −30.662 

2500 692.823 1535.260 1021.620 1284.100 260.410 1456.786 −30.437 

2600 695.495 1562.486 1041.902 1353.518 261.440 1504.584 −30.227 

2700 697.907 1588.780 1061.672 1423.190 262.316 1552.393 −30.032 

2800 700.093 1614.201 1080.954 1493.092 263.020 1600.190 −29.851 

2900 702.077 1638.804 1099.768 1563.202 263.530 1647.927 −29.682 

3000 703.885 1662.636 1118.136 1633.501 263.875 1695.667 −29.524 

3100 705.535 1685.744 1136.075 1703.973 264.003 1743.350 −29.375 

3200 707.046 1708.168 1153.604 1774.604 263.942 1791.079 −29.236 

3300 708.431 1729.946 1170.740 1845.378 263.676 1838.839 −29.106 

3400 709.705 1751.114 1187.500 1916.286 263.190 1886.554 −28.983 

3500 710.879 1771.704 1203.899 1987.316 262.484 1934.274 −28.867 

3600 711.963 1791.745 1219.951 2058.459 261.573 1982.073 −28.759 

3700 712.965 1811.266 1235.670 2129.706 260.436 2029.916 −28.657 

3800 713.894 1830.292 1251.069 2201.050 259.054 2077.748 −28.560 

3900 714.757 1848.847 1266.159 2272.483 257.455 2125.589 −28.468 

4000 715.559 1866.954 1280.954 2343.999 255.627 2173.565 −28.383 

4100 716.306 1884.632 1295.463 2415.593 253.547 2221.539 −28.302 

4200 717.002 1901.901 1309.697 2487.258 251.232 2269.561 −28.226 

4300 717.653 1918.781 1323.666 2558.992 248.674 2317.581 −28.152 

4400 718.262 1935.286 1337.380 2630.788 245.878 2365.726 −28.084 

4500 718.833 1951.434 1350.847 2702.643 242.853 2413.977 −28.020 

4600 719.368 1967.239 1364.075 2774.553 239.565 2462.298 −27.960 

4700 719.871 1982.715 1377.074 2846.515 236.023 2510.619 −27.902 

4800 720.344 1997.876 1389.850 2918.526 232.260 2559.088 −27.848 

4900 720.790 2012.734 1402.411 2990.583 228.225 2607.549 −27.796 

5000 721.209 2027.300 1414.763 3062.683 223.981 2656.221 −27.749 

103
 
3.44. Naphthacene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benz[b]anthracene 

2,3-Benzanthracene 

Tetracene 

C18H12 

228.288 g/mol 

92-24-0 

D2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.05 Å 

7.417 Å 

3.882 Å 

1.894 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

-4.8585

-4.8590

-3.6925

-3.6917

-2.4296

-2.4300

-1.2302

-1.2294

0.0002

-0.0002

0.7168

-0.7139

-1.4051

1.4074

0.7159

-0.7144

-1.4050

1.4057

0.7118

-0.7119

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

1.2294

1.2302

2.4300

2.4296

3.6917

4.8585

4.8589

3.6925

-5.8211

-5.8219

-1.4057

1.4050

0.7144

-0.7159

-1.4073

-0.7168

0.7139

1.4051

1.2385

-1.2349

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-3.6825

-3.6810

-1.2264

-1.2249

1.2250

1.2265

3.6811

5.8211

5.8218

3.6825

-2.5010

2.5032

-2.5020

2.5027

-2.5028

2.5020

-2.5032

-1.2385

1.2350

2.5010

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

104
 
Table 3.44: Table of thermodynamic data as a function of temperature for Naphthacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.184 320.374 320.374 ∞

100 77.427 294.472 595.004 −30.053 340.967 373.669 −195.181 

200 150.049 369.054 463.450 −18.879 330.109 410.687 −107.258 

250 193.036 407.115 448.358 −10.311 324.973 431.427 −90.140 

298.15 235.165 444.724 444.724 0.000 320.374 452.358 −79.250 

300 236.766 446.183 444.728 0.437 320.204 453.176 −78.903 

350 278.905 485.877 447.767 13.339 315.934 475.685 −70.991 

400 318.024 525.712 455.021 28.276 312.194 498.761 −65.130 

450 353.495 565.255 465.077 45.080 308.928 522.281 −60.624 

500 385.241 604.174 477.047 63.563 306.075 546.157 −57.055 

600 438.626 679.320 504.552 104.861 301.395 594.636 −51.767 

700 481.067 750.243 534.637 150.924 297.916 643.805 −48.040 

800 515.317 816.795 565.792 200.802 295.498 693.387 −45.273 

900 543.403 879.165 597.184 253.783 294.005 743.212 −43.134 

1000 566.738 937.663 628.338 309.325 293.309 793.168 −41.430 

1100 586.320 992.624 658.982 367.006 293.264 843.167 −40.038 

1200 602.882 1044.370 688.963 426.489 293.760 893.134 −38.876 

1300 616.980 1093.198 718.198 487.500 294.664 943.050 −37.891 

1400 629.051 1139.374 746.648 549.817 295.877 992.886 −37.044 

1500 639.440 1183.137 774.301 613.254 297.334 1042.628 −36.307 

1600 648.426 1224.700 801.163 677.658 298.942 1092.261 −35.658 

1700 656.236 1264.250 827.250 742.900 300.644 1141.774 −35.082 

1800 663.054 1301.957 852.583 808.873 302.386 1191.229 −34.568 

1900 669.034 1337.970 877.189 875.483 304.143 1240.551 −34.104 

2000 674.299 1372.423 901.096 942.656 305.873 1289.799 −33.685 

2100 678.956 1405.438 924.331 1010.323 307.523 1338.951 −33.304 

2200 683.089 1437.120 946.925 1078.429 309.089 1388.031 −32.955 

2300 686.772 1467.567 968.904 1146.926 310.566 1437.039 −32.635 

2400 690.066 1496.867 990.296 1215.771 311.905 1485.954 −32.340 

2500 693.021 1525.098 1011.127 1284.928 313.112 1534.892 −32.069 

2600 695.681 1552.331 1031.422 1354.365 314.161 1583.707 −31.816 

2700 698.083 1578.632 1051.204 1424.055 315.055 1632.530 −31.583 

2800 700.259 1604.060 1070.498 1493.974 315.776 1681.342 −31.365 

2900 702.234 1628.668 1089.323 1564.100 316.302 1730.093 −31.162 

3000 704.033 1652.505 1107.700 1634.415 316.663 1778.847 −30.972 

3100 705.676 1675.618 1125.649 1704.902 316.806 1827.542 −30.793 

3200 707.179 1698.046 1143.188 1775.546 316.758 1876.284 −30.627 

3300 708.558 1719.829 1160.334 1846.334 316.505 1925.055 −30.470 

3400 709.826 1741.000 1177.102 1917.254 316.032 1973.782 −30.323 

3500 710.994 1761.593 1193.509 1988.295 315.337 2022.513 −30.184 

3600 712.072 1781.638 1209.569 2059.449 314.437 2071.323 −30.054 

3700 713.070 1801.162 1225.295 2130.707 313.311 2120.177 −29.931 

3800 713.994 1820.191 1240.701 2202.061 311.939 2169.019 −29.815 

3900 714.852 1838.748 1255.799 2273.504 310.350 2217.870 −29.704 

4000 715.649 1856.857 1270.600 2345.029 308.531 2266.856 −29.601 

4100 716.392 1874.537 1285.115 2416.632 306.460 2315.839 −29.504 

4200 717.086 1891.809 1299.355 2488.306 304.154 2364.871 −29.411 

4300 717.733 1908.690 1313.330 2560.047 301.603 2413.900 −29.322 

4400 718.339 1925.198 1327.049 2631.851 298.815 2463.054 −29.240 

4500 718.907 1941.347 1340.522 2703.714 295.798 2512.313 −29.162 

4600 719.439 1957.154 1353.756 2775.631 292.517 2561.643 −29.088 

4700 719.939 1972.632 1366.759 2847.601 288.983 2610.973 −29.017 

4800 720.410 1987.794 1379.540 2919.618 285.226 2660.450 −28.951 

4900 720.852 2002.653 1392.105 2991.682 281.198 2709.919 −28.887 

5000 721.270 2017.220 1404.462 3063.788 276.960 2759.600 −28.829 

105
 
3.45. 1H-Cyclopenta[e]pyrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C19H12 

240.299 g/mol 

109587-09-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.01 Å 

10.45 Å 

4.177 Å 

1.054 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

2.7744

1.5395

1.9027

3.3625

3.8780

0.1693

-0.8157

-0.4404

0.9245

-1.4431

-1.0769

-1.9800

-1.1273

0.2025

0.2930

-0.9579

-1.5399

-0.5198

0.8667

1.2523

1.8633

3.2131

0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

H

0.2636

1.2606

-2.1834

-2.5453

-1.5692

-0.2211

-3.1812

-2.8285

2.8243

2.8243

3.9091

3.5761

2.6077

-0.8776

-2.2286

-3.2172

-2.8815

0.1620

1.4670

-2.6352

-2.6352

1.2350

0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.8892

0.8892

0.0000

H

H

H

H

H

H

H

H

H

4.9286

0.5452

-1.8650

-3.6058

-4.2355

-3.5885

-1.8546

0.5385

2.3156

-1.2402

-3.6650

-4.2716

-2.5049

-0.1379

2.2569

3.9853

4.6362

2.9048

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

106
 
Table 3.45: Table of thermodynamic data as a function of temperature for 1H-Cyclopenta[e]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.668 317.078 317.078 ∞

100 76.700 302.593 609.828 −30.723 337.991 369.977 −193.252 

200 153.581 378.118 475.062 −19.389 326.968 406.350 −106.126 

250 198.245 417.145 459.555 −10.603 321.754 426.800 −89.173 

298.15 242.084 455.816 455.816 0.000 317.078 447.466 −78.393 

300 243.753 457.319 455.821 0.449 316.905 448.274 −78.050 

350 287.726 498.227 458.951 13.747 312.559 470.522 −70.220 

400 328.627 539.357 466.432 29.170 308.753 493.347 −64.423 

450 365.750 580.246 476.810 46.546 305.431 516.624 −59.967 

500 398.983 620.535 489.174 65.680 302.531 540.264 −56.440 

600 454.828 698.414 517.613 108.480 297.775 588.280 −51.213 

700 499.132 771.981 548.751 156.262 294.241 636.997 −47.532 

800 534.782 841.041 581.017 208.019 291.782 686.135 −44.799 

900 563.926 905.768 613.543 263.002 290.256 735.519 −42.688 

1000 588.066 966.471 645.833 320.638 289.531 785.039 −41.005 

1100 608.269 1023.495 677.601 380.484 289.457 834.604 −39.631 

1200 625.314 1077.173 708.684 442.187 289.923 884.140 −38.485 

1300 639.794 1127.812 738.995 505.462 290.790 933.627 −37.513 

1400 652.170 1175.691 768.494 570.076 291.960 983.039 −36.677 

1500 662.805 1221.057 797.166 635.838 293.368 1032.359 −35.949 

1600 671.992 1264.134 825.016 702.588 294.918 1081.574 −35.309 

1700 679.968 1305.118 852.062 770.196 296.553 1130.671 −34.741 

1800 686.925 1344.186 878.326 838.548 298.219 1179.717 −34.234 

1900 693.020 1381.493 903.834 907.552 299.890 1228.633 −33.777 

2000 698.385 1417.179 928.615 977.128 301.525 1277.480 −33.364 

2100 703.125 1451.371 952.700 1047.208 303.068 1326.237 −32.988 

2200 707.331 1484.179 976.118 1117.735 304.518 1374.926 −32.644 

2300 711.077 1515.705 998.897 1188.659 305.869 1423.548 −32.329 

2400 714.425 1546.041 1021.067 1259.937 307.071 1472.082 −32.038 

2500 717.429 1575.267 1042.654 1331.533 308.131 1520.649 −31.772 

2600 720.131 1603.458 1063.684 1403.413 309.024 1569.094 −31.523 

2700 722.571 1630.683 1084.183 1475.550 309.751 1617.558 −31.293 

2800 724.780 1657.002 1104.173 1547.919 310.294 1666.016 −31.079 

2900 726.785 1682.471 1123.678 1620.499 310.632 1714.418 −30.879 

3000 728.611 1707.141 1142.718 1693.270 310.795 1762.831 −30.693 

3100 730.278 1731.060 1161.313 1766.216 310.729 1811.189 −30.518 

3200 731.803 1754.270 1179.482 1839.321 310.462 1859.603 −30.354 

3300 733.202 1776.810 1197.243 1912.573 309.981 1908.056 −30.201 

3400 734.488 1798.718 1214.612 1985.958 309.268 1956.467 −30.057 

3500 735.672 1820.026 1231.607 2059.467 308.323 2004.889 −29.921 

3600 736.765 1840.766 1248.241 2133.089 307.164 2053.402 −29.793 

3700 737.776 1860.967 1264.530 2206.817 305.768 2101.964 −29.674 

3800 738.713 1880.654 1280.485 2280.642 304.115 2150.522 −29.560 

3900 739.583 1899.854 1296.122 2354.557 302.235 2199.093 −29.453 

4000 740.391 1918.589 1311.450 2428.557 300.116 2247.812 −29.353 

4100 741.144 1936.881 1326.482 2502.634 297.734 2296.534 −29.258 

4200 741.847 1954.749 1341.229 2576.784 295.107 2345.311 −29.168 

4300 742.503 1972.213 1355.701 2651.002 292.224 2394.091 −29.082 

4400 743.117 1989.290 1369.907 2725.283 289.095 2443.006 −29.002 

4500 743.692 2005.996 1383.858 2799.624 285.726 2492.035 −28.926 

4600 744.231 2022.348 1397.561 2874.020 282.084 2541.145 −28.855 

4700 744.738 2038.359 1411.025 2948.469 278.176 2590.258 −28.787 

4800 745.214 2054.043 1424.258 3022.967 274.038 2639.531 −28.723 

4900 745.663 2069.413 1437.268 3097.511 269.616 2688.798 −28.662 

5000 746.086 2084.482 1450.063 3172.098 264.977 2738.291 −28.606 

107
 
3.46. 1H-Cyclopenta[a]pyrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C19H12 

240.299 g/mol 

42315-22-0 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.08 Å 

9.203 Å 

4.175 Å 

1.421 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-2.3912

-1.8942

-0.5658

0.4005

-0.0592

-1.4674

0.8550

2.2126

2.6613

1.7755

-1.9363

-1.0205

-2.3723

-2.6264

-1.5574

-0.2189

0.0489

0.8667

0.5695

-0.7712

-1.8340

1.3831

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

H

-0.9799

0.3491

-3.7625

-4.2124

-3.3118

4.1259

4.5624

3.4069

4.7252

5.5953

3.4251

2.4620

2.2153

-0.7452

0.5688

1.6281

-0.7651

0.5123

1.4780

-1.6740

0.8551

2.1362

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

-0.8884

H

H

H

H

H

H

H

H

H

3.4251

2.1383

-2.6256

-0.1899

1.0800

-1.3641

-3.6792

-5.2883

-4.4813

2.1362

-2.8674

-3.1886

-3.6561

3.0322

3.4884

2.6606

0.7733

-1.5723

0.8884

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

108
 
Table 3.46: Table of thermodynamic data as a function of temperature for 1H-Cyclopenta[a]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.894 314.643 314.643 ∞

100 77.177 304.168 613.065 −30.890 335.390 367.218 −191.811 

200 154.429 380.076 477.564 −19.498 324.424 403.415 −105.359 

250 199.378 419.325 461.970 −10.661 319.261 423.761 −88.538 

298.15 243.370 458.211 458.211 0.000 314.643 444.317 −77.841 

300 245.043 459.721 458.215 0.452 314.473 445.121 −77.501 

350 289.063 500.833 461.362 13.815 310.193 467.243 −69.731 

400 329.941 542.141 468.878 29.305 306.453 489.934 −63.977 

450 367.004 583.181 479.303 46.745 303.195 513.068 −59.554 

500 400.159 623.598 491.718 65.940 300.356 536.557 −56.053 

600 455.844 701.678 520.261 108.850 295.710 584.257 −50.863 

700 500.009 775.391 551.497 156.726 292.270 632.640 −47.207 

800 535.548 844.560 583.854 208.565 289.893 681.430 −44.492 

900 564.601 909.372 616.461 263.620 288.439 730.459 −42.394 

1000 588.667 970.142 648.823 321.320 287.778 779.614 −40.722 

1100 608.807 1027.221 680.655 381.223 287.760 828.810 −39.356 

1200 625.799 1080.943 711.796 442.976 288.277 877.971 −38.216 

1300 640.233 1131.619 742.159 506.297 289.191 927.079 −37.250 

1400 652.569 1179.528 771.705 570.953 290.403 976.109 −36.418 

1500 663.168 1224.922 800.419 636.753 291.849 1025.044 −35.694 

1600 672.324 1268.021 828.309 703.539 293.434 1073.871 −35.058 

1700 680.272 1309.024 855.390 771.178 295.101 1122.579 −34.492 

1800 687.204 1348.108 881.686 839.559 296.795 1171.233 −33.988 

1900 693.278 1385.430 907.224 908.590 298.493 1219.756 −33.533 

2000 698.622 1421.129 932.034 978.191 300.153 1268.209 −33.122 

2100 703.345 1455.331 956.144 1048.294 301.719 1316.570 −32.747 

2200 707.535 1488.150 979.585 1118.842 303.190 1364.862 −32.405 

2300 711.267 1519.685 1002.387 1189.786 304.561 1413.087 −32.092 

2400 714.602 1550.028 1024.577 1261.082 305.781 1461.223 −31.802 

2500 717.593 1579.261 1046.183 1332.695 306.858 1509.391 −31.536 

2600 720.285 1607.459 1067.232 1404.591 307.767 1557.436 −31.289 

2700 722.715 1634.689 1087.747 1476.743 308.509 1605.500 −31.060 

2800 724.915 1661.013 1107.754 1549.126 309.066 1653.556 −30.847 

2900 726.913 1686.487 1127.273 1621.719 309.417 1701.558 −30.648 

3000 728.731 1711.161 1146.327 1694.503 309.593 1749.568 −30.462 

3100 730.391 1735.084 1164.935 1767.460 309.538 1797.524 −30.287 

3200 731.910 1758.297 1183.117 1840.576 309.282 1845.536 −30.125 

3300 733.303 1780.841 1200.890 1913.838 308.812 1893.586 −29.972 

3400 734.583 1802.751 1218.271 1987.233 308.108 1941.593 −29.828 

3500 735.763 1824.062 1235.276 2060.751 307.173 1989.612 −29.693 

3600 736.851 1844.805 1251.921 2134.383 306.023 2037.721 −29.566 

3700 737.858 1865.008 1268.219 2208.119 304.635 2085.879 −29.447 

3800 738.791 1884.697 1284.184 2281.952 302.990 2134.033 −29.334 

3900 739.657 1903.899 1299.829 2355.875 301.118 2182.200 −29.227 

4000 740.462 1922.636 1315.166 2429.881 299.006 2230.514 −29.127 

4100 741.212 1940.929 1330.206 2503.965 296.630 2278.831 −29.032 

4200 741.911 1958.799 1344.961 2578.122 294.010 2327.204 −28.942 

4300 742.565 1976.264 1359.440 2652.346 291.134 2375.579 −28.857 

4400 743.176 1993.343 1373.653 2726.633 288.010 2424.088 −28.777 

4500 743.748 2010.050 1387.610 2800.980 284.648 2472.712 −28.702 

4600 744.285 2026.403 1401.320 2875.382 281.011 2521.417 −28.631 

4700 744.790 2042.415 1414.791 2949.836 277.109 2570.124 −28.563 

4800 745.264 2058.101 1428.030 3024.339 272.976 2618.991 −28.500 

4900 745.711 2073.472 1441.046 3098.888 268.559 2667.852 −28.439 

5000 746.132 2088.542 1453.846 3173.480 263.924 2716.939 −28.383 

109
 
3.47. 1H-Benz[fg]aceanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C19H12 

240.299 g/mol 

193-69-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.88 Å 

10.40 Å 

4.178 Å 

1.143 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-2.4672

-2.2920

-0.9662

0.1663

-0.0565

-1.3482

-0.7674

-1.8555

-3.1944

-3.3855

1.4814

-2.3605

-0.9837

-0.4942

-1.3219

-2.7113

-3.2073

0.9037

1.8669

1.3216

-0.0178

-0.7032

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

H

1.6355

0.4577

2.9289

4.0398

3.8930

2.6371

-1.3037

0.2091

0.6454

0.6454

-1.8166

0.7070

1.5197

1.2657

0.4514

-0.9444

-1.5100

3.1104

3.0035

3.4938

3.4938

4.0692

-0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.8895

0.8895

-0.0000

H

H

H

H

H

H

H

H

H

-4.4011

-4.0384

3.0333

5.0439

4.7839

2.5031

0.8169

-1.5071

-3.4749

-0.4309

2.0187

2.3565

0.8878

-1.5807

-2.6031

-3.3806

-4.2911

-2.7899

-0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

110
 
Table 3.47: Table of thermodynamic data as a function of temperature for 1H-Benz[fg]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −36.044 362.825 362.825 ∞

100 77.988 304.821 614.679 −30.986 383.477 415.239 −216.894 

200 154.902 381.187 478.835 −19.530 372.575 451.343 −117.876 

250 199.695 420.525 463.219 −10.674 367.431 471.631 −98.540 

298.15 243.570 459.456 459.456 0.000 362.825 492.128 −86.217 

300 245.239 460.967 459.460 0.452 362.656 492.930 −85.825 

350 289.172 502.103 462.609 13.823 358.383 514.989 −76.856 

400 329.987 543.421 470.128 29.317 354.647 537.616 −70.204 

450 367.003 584.463 480.556 46.758 351.390 560.686 −65.081 

500 400.125 624.879 492.974 65.952 348.551 584.111 −61.020 

600 455.766 702.948 521.521 108.856 343.898 631.683 −54.992 

700 499.905 776.646 552.757 156.722 340.450 679.940 −50.737 

800 535.428 845.801 585.112 208.551 338.061 728.606 −47.572 

900 564.474 910.597 617.717 263.593 336.594 777.511 −45.125 

1000 588.537 971.355 650.075 321.280 335.920 826.545 −43.173 

1100 608.678 1028.421 681.903 381.170 335.890 875.620 −41.579 

1200 625.673 1082.132 713.039 442.911 336.394 924.661 −40.249 

1300 640.112 1132.798 743.398 506.219 337.296 973.651 −39.121 

1400 652.452 1180.698 772.939 570.863 338.496 1022.563 −38.152 

1500 663.058 1226.084 801.649 636.652 339.930 1071.382 −37.308 

1600 672.220 1269.176 829.534 703.427 341.504 1120.093 −36.567 

1700 680.174 1310.173 856.611 771.056 343.161 1168.686 −35.909 

1800 687.112 1349.252 882.903 839.428 344.846 1217.226 −35.322 

1900 693.192 1386.569 908.437 908.450 346.535 1265.634 −34.794 

2000 698.542 1422.264 933.243 978.042 348.186 1313.973 −34.317 

2100 703.269 1456.462 957.349 1048.137 349.745 1362.221 −33.883 

2200 707.464 1489.277 980.787 1118.678 351.208 1410.401 −33.486 

2300 711.200 1520.809 1003.585 1189.615 352.572 1458.513 −33.123 

2400 714.539 1551.149 1025.772 1260.905 353.786 1506.537 −32.788 

2500 717.535 1580.380 1047.376 1332.511 354.858 1554.592 −32.481 

2600 720.230 1608.576 1068.421 1404.402 355.760 1602.526 −32.194 

2700 722.663 1635.804 1088.934 1476.548 356.497 1650.478 −31.930 

2800 724.866 1662.126 1108.938 1548.927 357.049 1698.423 −31.684 

2900 726.866 1687.598 1128.455 1621.515 357.395 1746.313 −31.454 

3000 728.687 1712.271 1147.506 1694.294 357.566 1794.213 −31.239 

3100 730.349 1736.192 1166.112 1767.247 357.507 1842.057 −31.038 

3200 731.870 1759.404 1184.292 1840.359 357.248 1889.958 −30.850 

3300 733.265 1781.946 1202.063 1913.617 356.773 1937.898 −30.674 

3400 734.548 1803.856 1219.442 1987.008 356.066 1985.795 −30.507 

3500 735.729 1825.166 1236.445 2060.523 355.127 2033.703 −30.351 

3600 736.819 1845.907 1253.088 2134.151 353.974 2081.702 −30.204 

3700 737.827 1866.109 1269.384 2207.884 352.583 2129.750 −30.066 

3800 738.762 1885.799 1285.348 2281.714 350.935 2177.794 −29.935 

3900 739.629 1905.000 1300.991 2355.634 349.060 2225.850 −29.811 

4000 740.435 1923.736 1316.326 2429.638 346.945 2274.054 −29.695 

4100 741.186 1942.028 1331.365 2503.719 344.567 2322.262 −29.585 

4200 741.887 1959.898 1346.118 2577.874 341.944 2370.524 −29.481 

4300 742.541 1977.362 1360.596 2652.095 339.066 2418.789 −29.382 

4400 743.153 1994.440 1374.808 2726.380 335.940 2467.189 −29.289 

4500 743.727 2011.147 1388.764 2800.725 332.575 2515.703 −29.201 

4600 744.265 2027.500 1402.473 2875.124 328.936 2564.298 −29.118 

4700 744.770 2043.511 1415.942 2949.576 325.032 2612.896 −29.038 

4800 745.245 2059.196 1429.180 3024.077 320.897 2661.653 −28.964 

4900 745.693 2074.567 1442.195 3098.625 316.478 2710.405 −28.893 

5000 746.114 2089.637 1454.994 3173.215 311.842 2759.383 −28.826 

111
 
3.48. 1H-Indeno[6,7,1-mna]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C19H12 

240.299 g/mol 

190-12-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.84 Å 

9.203 Å 

4.177 Å 

1.395 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-4.0911

-3.8133

-2.9242

-1.2295

-2.5365

-0.1361

1.1885

2.1928

1.8416

2.8543

4.1803

0.1184

-1.3744

0.8133

2.5529

2.2074

1.5825

1.9092

0.8791

-0.4875

-1.4686

-1.1022

-0.0000

0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

H

4.5348

3.5617

0.4467

-0.4869

-1.8357

-2.3104

-1.3782

-0.0256

-5.1037

-4.2524

-4.2524

0.2576

1.2307

-0.8570

0.1886

-0.1505

-1.4576

-2.5016

-2.1914

0.5155

-1.8620

-1.8620

0.0000

0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

-0.8893

0.8893

H

H

H

H

H

H

H

H

H

-0.9390

-3.3271

1.5129

2.5462

4.9655

5.5936

3.8398

-1.7108

0.7326

3.6103

2.9646

2.9567

-2.5256

-1.8650

0.5366

2.2909

-3.5439

-2.9899

0.0000

-0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

112
 
Table 3.48: Table of thermodynamic data as a function of temperature for 1H-Indeno[6,7,1­

mna]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.804 358.491 358.491 ∞

100 76.926 304.388 612.314 −30.793 379.335 411.141 −214.754 

200 153.879 379.948 477.210 −19.453 368.317 447.334 −116.829 

250 198.927 419.085 461.649 −10.641 363.129 467.689 −97.716 

298.15 242.972 457.897 457.897 0.000 358.491 488.258 −85.539 

300 244.645 459.405 457.902 0.451 358.320 489.063 −85.152 

350 288.676 500.457 461.043 13.795 354.021 511.202 −76.291 

400 329.544 541.713 468.549 29.265 350.261 533.913 −69.720 

450 366.593 582.705 478.960 46.685 346.983 557.070 −64.662 

500 399.741 623.079 491.359 65.860 344.123 580.584 −60.652 

600 455.431 701.082 519.869 108.728 339.435 628.340 −54.701 

700 499.622 774.733 551.072 156.563 335.956 676.786 −50.501 

800 535.195 843.853 583.396 208.366 333.541 725.645 −47.379 

900 564.284 908.624 615.973 263.386 332.053 774.746 −44.964 

1000 588.384 969.364 648.307 321.057 331.362 823.978 −43.039 

1100 608.555 1026.416 680.114 380.933 331.318 873.253 −41.466 

1200 625.575 1080.118 711.232 442.663 331.811 922.495 −40.154 

1300 640.033 1130.777 741.575 505.962 332.704 971.687 −39.042 

1400 652.389 1178.672 771.101 570.599 333.897 1020.801 −38.086 

1500 663.006 1224.054 799.799 636.382 335.326 1069.822 −37.254 

1600 672.178 1267.143 827.673 703.152 336.895 1118.737 −36.522 

1700 680.140 1308.138 854.739 770.778 338.548 1167.533 −35.873 

1800 687.084 1347.215 881.022 839.146 340.230 1216.276 −35.295 

1900 693.168 1384.530 906.548 908.166 341.916 1264.889 −34.774 

2000 698.522 1420.224 931.346 977.756 343.565 1313.432 −34.303 

2100 703.253 1454.422 955.446 1047.849 345.122 1361.884 −33.874 

2200 707.450 1487.236 978.877 1118.388 346.584 1410.267 −33.483 

2300 711.188 1518.767 1001.670 1189.324 347.947 1458.584 −33.125 

2400 714.529 1549.107 1023.852 1260.613 349.160 1506.812 −32.794 

2500 717.526 1578.337 1045.450 1332.218 350.230 1555.072 −32.491 

2600 720.222 1606.533 1066.491 1404.108 351.132 1603.209 −32.208 

2700 722.656 1633.761 1087.000 1476.254 351.868 1651.365 −31.947 

2800 724.860 1660.082 1107.000 1548.632 352.419 1699.515 −31.704 

2900 726.861 1685.554 1126.513 1621.219 352.765 1747.610 −31.477 

3000 728.683 1710.227 1145.561 1693.998 352.936 1795.714 −31.266 

3100 730.346 1734.148 1164.164 1766.951 352.876 1843.763 −31.067 

3200 731.867 1757.360 1182.340 1840.062 352.616 1891.868 −30.881 

3300 733.262 1779.902 1200.108 1913.320 352.142 1940.012 −30.707 

3400 734.545 1801.812 1217.485 1986.711 351.434 1988.114 −30.543 

3500 735.727 1823.122 1234.486 2060.225 350.495 2036.226 −30.388 

3600 736.817 1843.863 1251.126 2133.853 349.341 2084.429 −30.244 

3700 737.826 1864.065 1267.420 2207.586 347.950 2132.682 −30.107 

3800 738.760 1883.754 1283.381 2281.416 346.302 2180.930 −29.978 

3900 739.628 1902.955 1299.023 2355.336 344.427 2229.191 −29.856 

4000 740.434 1921.691 1314.356 2429.340 342.312 2277.600 −29.742 

4100 741.185 1939.984 1329.393 2503.421 339.934 2326.011 −29.633 

4200 741.886 1957.853 1344.145 2577.575 337.311 2374.478 −29.530 

4300 742.540 1975.318 1358.621 2651.797 334.432 2422.948 −29.432 

4400 743.153 1992.395 1372.831 2726.082 331.306 2471.552 −29.340 

4500 743.726 2009.103 1386.786 2800.426 327.942 2520.271 −29.254 

4600 744.264 2025.455 1400.493 2874.826 324.302 2569.070 −29.172 

4700 744.769 2041.467 1413.961 2949.278 320.398 2617.872 −29.094 

4800 745.245 2057.152 1427.198 3023.778 316.263 2666.834 −29.020 

4900 745.692 2072.523 1440.211 3098.326 311.844 2715.790 −28.950 

5000 746.114 2087.592 1453.009 3172.916 307.208 2764.973 −28.885 

113
 
3.49. 1H-Benzo[cd]fluoranthene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C19H12 

240.299 g/mol 

42126-84-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.20 Å 

9.179 Å 

4.170 Å 

1.438 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

1.9823

2.0904

3.3285

4.4695

4.3650

3.1151

0.5588

-0.1732

-1.5934

0.7371

-0.1430

0.8711

-0.5592

-1.1679

-0.3559

1.0274

1.6589

1.2346

2.3929

2.3110

-1.1318

-0.0084

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

H

-1.2337

0.1843

-2.0790

-1.5212

-2.2651

-3.7122

-4.2941

-3.5651

3.4165

5.4589

5.2728

-2.5115

-2.3846

-1.4205

-0.1122

1.1032

0.9672

-0.2412

-1.5409

-2.2589

-0.8250

1.6397

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

-0.0000

-0.0000

H

H

H

H

H

H

H

H

H

3.0386

0.3125

-2.1670

-1.6614

0.8078

-4.3079

-5.3876

-3.8863

-3.8863

2.7507

3.3738

3.2449

-3.5205

-3.2842

1.8870

-0.3225

-2.1277

-2.1277

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.8858

-0.8858

114
 
Table 3.49: Table of thermodynamic data as a function of temperature for 1H-Benzo[cd]fluoranthene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −36.068 351.144 351.144 ∞

100 79.580 307.400 616.101 −30.870 371.911 403.416 −210.718 

200 154.105 384.013 480.973 −19.392 361.031 439.234 −114.714 

250 198.250 423.099 465.470 −10.593 355.830 459.387 −95.982 

298.15 241.693 461.736 461.736 0.000 351.144 479.767 −84.051 

300 243.349 463.236 461.741 0.449 350.971 480.564 −83.672 

350 287.017 504.058 464.865 13.718 346.597 502.518 −74.995 

400 327.716 545.079 472.328 29.100 342.749 525.055 −68.564 

450 364.727 585.853 482.681 46.427 339.378 548.049 −63.615 

500 397.918 626.032 495.013 65.509 336.426 571.410 −59.694 

600 453.822 703.720 523.379 108.205 331.566 618.887 −53.878 

700 498.278 777.143 554.439 155.892 327.938 667.081 −49.777 

800 534.104 846.100 586.633 207.574 325.402 715.708 −46.730 

900 563.411 910.756 619.093 262.497 323.817 764.590 −44.375 

1000 587.688 971.413 651.325 320.089 323.047 813.613 −42.498 

1100 608.000 1028.406 683.041 379.902 322.941 862.687 −40.965 

1200 625.130 1082.064 714.079 441.583 323.385 911.732 −39.686 

1300 639.675 1132.691 744.351 504.842 324.237 960.731 −38.602 

1400 652.100 1180.563 773.815 569.447 325.398 1009.655 −37.670 

1500 662.771 1225.926 802.457 635.204 326.801 1058.488 −36.859 

1600 671.985 1269.002 830.281 701.953 328.349 1107.216 −36.146 

1700 679.980 1309.986 857.304 769.560 329.984 1155.827 −35.514 

1800 686.951 1349.055 883.546 837.915 331.652 1204.386 −34.950 

1900 693.057 1386.363 909.036 906.922 333.326 1252.815 −34.442 

2000 698.428 1422.052 933.801 976.502 334.964 1301.175 −33.982 

2100 703.173 1456.246 957.871 1046.587 336.512 1349.444 −33.565 

2200 707.382 1489.056 981.275 1117.118 337.967 1397.645 −33.184 

2300 711.130 1520.585 1004.042 1188.048 339.323 1445.780 −32.834 

2400 714.479 1550.922 1026.201 1259.331 340.531 1493.826 −32.512 

2500 717.482 1580.151 1047.778 1330.932 341.597 1541.905 −32.216 

2600 720.185 1608.345 1068.799 1402.818 342.494 1589.861 −31.940 

2700 722.623 1635.571 1089.290 1474.960 343.227 1637.836 −31.685 

2800 724.831 1661.892 1109.272 1547.335 343.775 1685.805 −31.448 

2900 726.836 1687.363 1128.770 1619.920 344.118 1733.719 −31.227 

3000 728.660 1712.035 1147.803 1692.696 344.287 1781.642 −31.020 

3100 730.325 1735.955 1166.391 1765.646 344.225 1829.510 −30.826 

3200 731.849 1759.166 1184.555 1838.756 343.963 1877.435 −30.645 

3300 733.246 1781.708 1202.310 1912.012 343.487 1925.398 −30.476 

3400 734.531 1803.617 1219.675 1985.402 342.777 1973.319 −30.316 

3500 735.714 1824.926 1236.665 2058.915 341.837 2021.251 −30.165 

3600 736.805 1845.668 1253.295 2132.541 340.682 2069.274 −30.024 

3700 737.815 1865.869 1269.579 2206.273 339.290 2117.346 −29.891 

3800 738.751 1885.558 1285.531 2280.102 337.641 2165.414 −29.765 

3900 739.619 1904.759 1301.164 2354.021 335.765 2213.494 −29.646 

4000 740.426 1923.495 1316.489 2428.024 333.649 2261.723 −29.534 

4100 741.178 1941.787 1331.518 2502.104 331.270 2309.954 −29.429 

4200 741.879 1959.656 1346.262 2576.257 328.646 2358.241 −29.328 

4300 742.534 1977.121 1360.730 2650.478 325.767 2406.530 −29.233 

4400 743.147 1994.198 1374.934 2724.763 322.641 2454.954 −29.143 

4500 743.721 2010.905 1388.882 2799.107 319.275 2503.492 −29.059 

4600 744.259 2027.258 1402.582 2873.506 315.636 2552.112 −28.980 

4700 744.765 2043.269 1416.044 2947.957 311.731 2600.733 −28.903 

4800 745.240 2058.954 1429.275 3022.458 307.596 2649.515 −28.832 

4900 745.688 2074.325 1442.283 3097.004 303.176 2698.291 −28.764 

5000 746.110 2089.394 1455.075 3171.595 298.539 2747.293 −28.700 

115
 
3.50. 4H-Cyclopenta[def]triphenylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C19H12 

240.299 g/mol 

23992-32-7 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.69 Å 

10.46 Å 

4.178 Å 

1.117 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-3.0987

-1.9157

0.6841

-0.4591

-1.7679

0.5663

-0.7334

-0.0928

-1.0537

-2.4527

-2.9197

0.7146

1.6679

2.7782

3.5665

3.0380

1.3745

0.9006

-1.4834

-0.4882

-0.6604

-1.9570

-0.0000

-0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

C

C

C

C

C

C

C

C

H

H

H

-1.9745

-0.6015

1.6144

1.2947

2.3368

3.6586

3.9726

2.9626

-3.7366

-3.7366

1.6802

-3.0052

-2.7970

0.3575

-1.0282

-1.9674

-1.5606

-0.1999

0.7450

0.8616

0.8616

3.2373

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

-0.8896

0.8896

0.0000

H

H

H

H

H

H

H

H

H

-0.3451

-2.6317

-3.9902

-2.3489

0.0934

2.0848

4.4617

5.0205

3.2050

4.6563

3.7090

-2.1818

-4.0350

-3.6457

-3.0363

-2.3048

0.1172

1.8161

0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

116
 
Table 3.50: Table of thermodynamic data as a function of temperature for 4HCyclopenta[def]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.637 307.386 307.386 ∞

100 77.441 299.342 605.129 −30.579 328.445 360.755 −188.435 

200 152.669 374.775 471.109 −19.267 317.398 397.449 −103.801 

250 196.968 413.556 455.700 −10.536 312.129 418.072 −87.350 

298.15 240.621 451.985 451.985 0.000 307.386 438.917 −76.895 

300 242.285 453.478 451.989 0.447 307.211 439.732 −76.563 

350 286.196 494.154 455.101 13.669 302.790 462.178 −68.975 

400 327.115 535.081 462.541 29.016 298.907 485.212 −63.361 

450 364.303 575.794 472.867 46.318 295.511 508.708 −59.048 

500 397.623 615.936 485.172 65.382 292.541 532.573 −55.636 

600 453.662 693.584 513.492 108.056 287.659 581.062 −50.585 

700 498.148 766.985 544.515 155.729 284.018 630.271 −47.030 

800 533.954 835.924 576.679 207.397 281.468 679.914 −44.393 

900 563.227 900.561 609.113 262.303 279.865 729.815 −42.356 

1000 587.473 961.197 641.322 319.875 279.076 779.859 −40.735 

1100 607.761 1018.168 673.017 379.666 278.947 829.955 −39.410 

1200 624.877 1071.805 704.037 441.322 279.366 880.025 −38.306 

1300 639.415 1122.411 734.292 504.555 280.193 930.051 −37.369 

1400 651.838 1170.263 763.739 569.134 281.327 980.004 −36.564 

1500 662.513 1215.609 792.365 634.865 282.704 1029.868 −35.862 

1600 671.733 1258.668 820.175 701.588 284.226 1079.628 −35.246 

1700 679.737 1299.637 847.184 769.171 285.837 1129.273 −34.698 

1800 686.718 1338.692 873.413 837.501 287.481 1178.868 −34.209 

1900 692.834 1375.988 898.890 906.486 289.132 1228.334 −33.769 

2000 698.216 1411.666 923.644 976.044 290.749 1277.732 −33.370 

2100 702.972 1445.849 947.702 1046.108 292.276 1327.040 −33.008 

2200 707.191 1478.651 971.096 1116.620 293.712 1376.282 −32.676 

2300 710.949 1510.171 993.853 1187.531 295.049 1425.458 −32.372 

2400 714.307 1540.501 1016.002 1258.797 296.239 1474.545 −32.092 

2500 717.320 1569.723 1037.570 1330.381 297.288 1523.666 −31.835 

2600 720.030 1597.910 1058.583 1402.251 298.170 1572.666 −31.595 

2700 722.477 1625.131 1079.065 1474.378 298.887 1621.685 −31.373 

2800 724.693 1651.447 1099.040 1546.738 299.422 1670.698 −31.167 

2900 726.704 1676.913 1118.530 1619.310 299.751 1719.656 −30.974 

3000 728.535 1701.580 1137.556 1692.073 299.906 1768.624 −30.794 

3100 730.207 1725.497 1156.138 1765.012 299.833 1817.538 −30.625 

3200 731.736 1748.704 1174.295 1838.110 299.559 1866.509 −30.467 

3300 733.139 1771.243 1192.044 1911.355 299.072 1915.518 −30.320 

3400 734.428 1793.148 1209.403 1984.734 298.352 1964.486 −30.180 

3500 735.616 1814.455 1226.387 2058.237 297.402 2013.466 −30.049 

3600 736.712 1835.194 1243.012 2131.854 296.237 2062.535 −29.926 

3700 737.726 1855.393 1259.291 2205.577 294.836 2111.655 −29.811 

3800 738.666 1875.079 1275.238 2279.397 293.178 2160.770 −29.701 

3900 739.538 1894.278 1290.866 2353.308 291.294 2209.899 −29.598 

4000 740.349 1913.012 1306.186 2427.302 289.171 2259.176 −29.501 

4100 741.104 1931.302 1321.211 2501.375 286.784 2308.456 −29.409 

4200 741.808 1949.170 1335.950 2575.521 284.153 2357.791 −29.323 

4300 742.466 1966.633 1350.415 2649.735 281.267 2407.129 −29.240 

4400 743.081 1983.709 1364.615 2724.013 278.133 2456.602 −29.163 

4500 743.658 2000.414 1378.559 2798.350 274.762 2506.189 −29.090 

4600 744.199 2016.765 1392.256 2872.744 271.116 2555.857 −29.022 

4700 744.707 2032.775 1405.714 2947.189 267.205 2605.529 −28.957 

4800 745.184 2048.459 1418.942 3021.684 263.064 2655.360 −28.896 

4900 745.634 2063.829 1431.946 3096.225 258.639 2705.185 −28.837 

5000 746.058 2078.897 1444.735 3170.810 253.997 2755.237 −28.783 

117
 
3.51. 1H-Benz[bc]aceanthrylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1'

,9-Methylene-1,2-benzanthracene 

C19H12 

240.299 g/mol 

202-94-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.37 Å 

8.964 Å 

4.178 Å 

1.492 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-0.3730

-1.7889

-4.0318

-4.1577

-3.0568

-2.7478

-1.7007

-1.0593

-2.3634

0.0406

-0.3346

2.0683

1.5153

-0.2168

1.1656

2.0526

-0.7981

0.1077

-2.5905

-2.1958

-1.6440

-0.2941

0.0057

0.0039

-0.0029

0.0019

0.0050

-0.0037

-0.0001

-0.0055

-0.0070

-0.0026

0.0006

C

C

C

C

C

C

C

C

H

H

H

0.4973

1.4096

2.3126

1.8791

2.8461

4.1783

4.6191

3.7196

-0.1805

-0.1807

-4.9204

0.8207

-1.8775

-0.7853

0.5768

1.6241

1.3351

-0.0148

-1.0395

2.6960

2.6933

-0.8561

0.0032

-0.0037

-0.0017

0.0026

0.0057

0.0033

-0.0012

-0.0035

-0.8828

0.8960

-0.0050

H

H

H

H

H

H

H

H

H

-5.1635

-3.2243

-0.8037

-3.1678

1.8002

2.4883

4.9250

5.6951

4.0623

1.6006

3.1335

-3.6559

-2.9395

-2.9014

2.6598

2.1357

-0.2178

-2.0809

0.0033

0.0075

-0.0051

-0.0112

-0.0072

0.0097

0.0046

-0.0023

-0.0061

118
 
Table 3.51: Table of thermodynamic data as a function of temperature for 1HBenz[bc]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.794 330.106 330.106 ∞

100 77.420 305.653 612.978 −30.733 351.011 382.691 −199.893 

200 153.504 381.273 478.217 −19.389 339.997 418.748 −109.364 

250 198.253 420.293 462.709 −10.604 334.781 439.040 −91.730 

298.15 242.127 458.969 458.969 0.000 330.106 459.554 −80.510 

300 243.796 460.472 458.974 0.449 329.934 460.357 −80.154 

350 287.757 501.387 462.105 13.749 325.590 482.447 −72.000 

400 328.628 542.519 469.586 29.173 321.785 505.114 −65.960 

450 365.721 583.406 479.966 46.548 318.462 528.233 −61.314 

500 398.932 623.691 492.330 65.680 315.560 551.714 −57.636 

600 454.766 701.559 520.768 108.475 310.798 599.416 −52.183 

700 499.089 775.118 551.903 156.250 307.259 647.819 −48.340 

800 534.772 844.174 584.168 208.005 304.797 696.643 −45.485 

900 563.949 908.901 616.692 262.989 303.271 745.714 −43.279 

1000 588.118 969.609 648.980 320.629 302.550 794.920 −41.522 

1100 608.343 1026.639 680.747 380.481 302.483 844.172 −40.086 

1200 625.404 1080.324 711.831 442.192 302.957 893.393 −38.888 

1300 639.895 1130.971 742.143 505.476 303.834 942.564 −37.872 

1400 652.276 1178.857 771.642 570.101 305.014 991.660 −36.999 

1500 662.914 1224.231 800.316 635.874 306.433 1040.663 −36.238 

1600 672.101 1267.315 828.168 702.635 307.994 1089.560 −35.570 

1700 680.076 1308.306 855.216 770.253 309.640 1138.339 −34.976 

1800 687.030 1347.379 881.481 838.616 311.316 1187.066 −34.447 

1900 693.122 1384.692 906.991 907.631 312.997 1235.662 −33.970 

2000 698.483 1420.383 931.775 977.216 314.642 1284.189 −33.539 

2100 703.219 1454.580 955.862 1047.306 316.195 1332.625 −33.147 

2200 707.421 1487.392 979.282 1117.843 317.654 1380.993 −32.788 

2300 711.163 1518.922 1002.064 1188.775 319.014 1429.294 −32.460 

2400 714.507 1549.261 1024.235 1260.062 320.224 1477.506 −32.156 

2500 717.506 1578.491 1045.825 1331.665 321.293 1525.751 −31.878 

2600 720.205 1606.685 1066.857 1403.553 322.193 1573.873 −31.619 

2700 722.641 1633.913 1087.358 1475.698 322.927 1622.014 −31.379 

2800 724.847 1660.234 1107.350 1548.074 323.477 1670.149 −31.156 

2900 726.849 1685.705 1126.857 1620.660 323.822 1718.228 −30.948 

3000 728.672 1710.378 1145.898 1693.438 323.991 1766.317 −30.754 

3100 730.336 1734.298 1164.495 1766.389 323.931 1814.351 −30.571 

3200 731.858 1757.510 1182.666 1839.500 323.669 1862.441 −30.401 

3300 733.254 1780.052 1200.429 1912.757 323.194 1910.570 −30.241 

3400 734.538 1801.961 1217.800 1986.147 322.486 1958.657 −30.090 

3500 735.720 1823.271 1234.796 2059.661 321.546 2006.755 −29.949 

3600 736.811 1844.012 1251.432 2133.288 320.391 2054.943 −29.816 

3700 737.820 1864.214 1267.722 2207.020 319.000 2103.180 −29.691 

3800 738.755 1883.903 1283.679 2280.850 317.351 2151.414 −29.573 

3900 739.623 1903.104 1299.317 2354.769 315.475 2199.660 −29.461 

4000 740.430 1921.840 1314.647 2428.772 313.360 2248.054 −29.356 

4100 741.181 1940.132 1329.680 2502.853 310.981 2296.451 −29.257 

4200 741.882 1958.001 1344.428 2577.007 308.358 2344.903 −29.163 

4300 742.537 1975.466 1358.901 2651.228 305.479 2393.357 −29.073 

4400 743.149 1992.544 1373.109 2725.512 302.353 2441.947 −28.989 

4500 743.723 2009.251 1387.061 2799.856 298.988 2490.651 −28.910 

4600 744.261 2025.603 1400.765 2874.256 295.348 2539.435 −28.836 

4700 744.767 2041.615 1414.230 2948.707 291.444 2588.223 −28.764 

4800 745.242 2057.300 1427.465 3023.208 287.309 2637.170 −28.698 

4900 745.690 2072.671 1440.476 3097.755 282.889 2686.111 −28.634 

5000 746.111 2087.740 1453.271 3172.345 278.253 2735.278 −28.575 

119
 
3.52. 4H-Cyclopenta[def]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C19H12 

240.299 g/mol 

202-98-2 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.58 Å 

8.746 Å 

4.178 Å 

1.552 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-1.4423

-2.4540

-3.8214

-4.4141

-3.6893

-1.7384

-2.2717

-1.3143

0.0374

-0.0971

-0.3462

2.2896

1.1566

1.0698

-0.2230

-1.3974

-0.0671

-1.3470

-2.4172

-2.1786

1.5823

0.1726

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

H

0.5768

1.1995

2.2354

1.9524

3.0160

4.3208

4.6078

3.5879

-1.5588

-1.5588

-4.4582

-0.8479

1.9810

0.9719

-0.4182

-1.3453

-0.9123

0.4638

1.3859

2.9344

2.9344

1.9590

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.8893

0.8893

-0.0000

H

H

H

H

H

H

H

H

H

-5.5086

-4.1952

-1.6922

0.7452

1.4878

2.7807

5.1439

5.6515

3.8156

-0.2771

-2.3682

-3.4454

-3.0170

3.0373

-2.4172

-1.6342

0.7946

2.4583

-0.0000

-0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

120
 
Table 3.52: Table of thermodynamic data as a function of temperature for 4HCyclopenta[def]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.564 314.606 314.606 ∞

100 76.706 304.796 610.205 −30.541 335.703 367.468 −191.942 

200 152.512 379.833 476.247 −19.283 324.603 403.642 −105.418 

250 197.164 418.620 460.821 −10.550 319.335 424.012 −88.591 

298.15 240.993 457.100 457.100 0.000 314.606 444.612 −77.893 

300 242.661 458.596 457.105 0.447 314.432 445.418 −77.552 

350 286.623 499.335 460.222 13.690 310.031 467.606 −69.785 

400 327.527 540.318 467.672 29.058 306.170 490.380 −64.036 

450 364.672 581.078 478.013 46.379 302.793 513.612 −59.617 

500 397.944 621.255 490.334 65.461 299.840 537.212 −56.121 

600 453.903 698.955 518.684 108.162 294.986 585.166 −50.942 

700 498.340 772.389 549.736 155.858 291.366 633.837 −47.296 

800 534.119 841.352 581.924 207.543 288.834 682.938 −44.590 

900 563.377 906.007 614.380 262.465 287.247 732.295 −42.500 

1000 587.614 966.658 646.607 320.051 286.473 781.794 −40.836 

1100 607.895 1023.643 678.319 379.856 286.358 831.343 −39.476 

1200 625.005 1077.291 709.353 441.525 286.789 880.865 −38.342 

1300 639.537 1127.907 739.622 504.771 287.629 930.342 −37.381 

1400 651.954 1175.768 769.081 569.362 288.775 979.745 −36.554 

1500 662.623 1221.121 797.719 635.104 290.163 1029.058 −35.834 

1600 671.837 1264.187 825.539 701.838 291.696 1078.267 −35.201 

1700 679.835 1305.163 852.556 769.431 293.317 1127.360 −34.639 

1800 686.810 1344.223 878.795 837.771 294.970 1176.402 −34.138 

1900 692.921 1381.524 904.280 906.764 296.630 1225.314 −33.686 

2000 698.297 1417.206 929.041 976.330 298.256 1274.158 −33.277 

2100 703.048 1451.393 953.106 1046.403 299.791 1322.913 −32.905 

2200 707.263 1484.198 976.506 1116.922 301.234 1371.599 −32.565 

2300 711.017 1515.722 999.270 1187.840 302.578 1420.220 −32.254 

2400 714.371 1546.055 1021.424 1259.112 303.775 1468.753 −31.966 

2500 717.380 1575.279 1042.998 1330.703 304.830 1517.318 −31.702 

2600 720.087 1603.469 1064.015 1402.578 305.718 1565.762 −31.456 

2700 722.531 1630.692 1084.502 1474.711 306.441 1614.225 −31.228 

2800 724.743 1657.009 1104.481 1547.077 306.980 1662.682 −31.017 

2900 726.752 1682.477 1123.976 1619.653 307.315 1711.084 −30.819 

3000 728.581 1707.146 1143.006 1692.421 307.475 1759.496 −30.635 

3100 730.250 1731.064 1161.591 1765.364 307.406 1807.853 −30.461 

3200 731.777 1754.273 1179.752 1838.466 307.136 1856.267 −30.300 

3300 733.178 1776.812 1197.505 1911.715 306.653 1904.719 −30.149 

3400 734.465 1798.719 1214.867 1985.098 305.937 1953.130 −30.006 

3500 735.651 1820.027 1231.854 2058.605 304.990 2001.552 −29.871 

3600 736.746 1840.766 1248.482 2132.225 303.829 2050.065 −29.745 

3700 737.758 1860.967 1264.763 2205.951 302.431 2098.627 −29.627 

3800 738.696 1880.654 1280.713 2279.775 300.776 2147.185 −29.515 

3900 739.567 1899.853 1296.343 2353.688 298.895 2195.756 −29.408 

4000 740.376 1918.588 1311.666 2427.686 296.774 2244.475 −29.309 

4100 741.130 1936.879 1326.693 2501.762 294.390 2293.198 −29.215 

4200 741.833 1954.747 1341.435 2575.910 291.762 2341.975 −29.126 

4300 742.490 1972.210 1355.902 2650.127 288.878 2390.755 −29.041 

4400 743.105 1989.287 1370.104 2724.407 285.747 2439.670 −28.962 

4500 743.680 2005.993 1384.050 2798.746 282.378 2488.700 −28.887 

4600 744.220 2022.345 1397.748 2873.142 278.734 2537.810 −28.817 

4700 744.727 2038.355 1411.209 2947.589 274.826 2586.923 −28.750 

4800 745.204 2054.039 1424.438 3022.086 270.687 2636.197 −28.687 

4900 745.653 2069.410 1437.445 3096.629 266.264 2685.464 −28.627 

5000 746.077 2084.478 1450.235 3171.216 261.624 2734.958 −28.571 

121
 
3.53. 3H-Benzo[cd]pyrene
 

Other names: 1,10-(peri)-Benzo-1,5-dihydropyrene 

1,9,8-(diperi)-Naphth-2,9-dihydroanthracene 

peri-Pyrene-1,10(CH2)-indene 

Formula: C19H12 

Mass: 240.299 g/mol 

CAS Number: 191-35-5 

Point Group: Cs 

Length: 11.63 Å 

Width: 9.523 Å 

Breadth: 4.169 Å 

L/B Ratio: 1.221 

Cartesian coordinates:

C -2.4502 -2.2584 0.0000 C 2.4731 0.6121 0.0000 H 0.0327 -3.3189 0.0000

C -1.1773 -1.5521 0.0000 C 2.4377 2.0527 0.0000 H 1.2377 3.8186 0.0000

C -1.2096 -0.1058 0.0000 C 1.2625 2.7229 0.0000 H 3.3933 2.5894 0.0000

C -2.4216 0.5962 0.0000 C 1.2604 -1.5157 0.0000 H -3.3645 2.5357 0.0000

C -3.7275 -0.1249 0.0000 C 0.0074 -2.2223 0.0000 H -1.2292 3.7949 0.0000

C -3.6173 -1.6049 0.0000 C 2.4837 -2.1937 0.0000 H -2.4145 -3.3543 0.0000

C 0.0100 0.6079 0.0000 C 3.6781 -1.4832 0.0000 H -4.5656 -2.1545 0.0000

C 0.0051 2.0198 0.0000 C 3.6803 -0.0933 0.0000 H -4.3177 0.1906 -0.8858

C -1.2182 2.6991 0.0000 H 4.6291 0.4548 0.0000 H -4.3177 0.1906 0.8858

C -2.4121 1.9935 0.0000 H 4.6297 -2.0253 0.0000

C 1.2539 -0.1021 0.0000 H 2.4965 -3.2894 0.0000

122
 
Table 3.53: Table of thermodynamic data as a function of temperature for 3H-Benzo[cd]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.354 291.910 291.910 ∞

100 75.135 302.734 606.893 −30.416 313.131 345.103 −180.259 

200 152.171 377.086 473.329 −19.249 301.940 381.529 −99.643 

250 196.852 415.807 457.931 −10.531 296.658 402.038 −83.999 

298.15 240.480 454.217 454.217 0.000 291.910 422.775 −74.067 

300 242.139 455.709 454.221 0.446 291.734 423.586 −73.751 

350 285.854 496.349 457.331 13.656 287.301 445.921 −66.549 

400 326.568 537.216 464.763 28.981 283.396 468.847 −61.224 

450 363.602 577.856 475.075 46.252 279.969 492.238 −57.136 

500 396.834 617.918 487.362 65.278 276.961 516.002 −53.905 

600 452.858 695.419 515.634 107.871 271.998 564.300 −49.126 

700 497.453 768.703 546.605 155.469 268.281 613.332 −45.766 

800 533.411 837.559 578.716 207.074 265.669 662.808 −43.276 

900 562.832 902.141 611.103 261.934 264.020 712.548 −41.354 

1000 587.205 962.741 643.268 319.473 263.198 762.436 −39.825 

1100 607.596 1019.692 674.927 379.243 263.048 812.378 −38.576 

1200 624.789 1073.318 705.913 440.886 263.454 862.297 −37.534 

1300 639.386 1123.920 736.140 504.114 264.275 912.172 −36.651 

1400 651.852 1171.772 765.563 568.692 265.409 961.974 −35.891 

1500 662.557 1217.119 794.169 634.426 266.789 1011.687 −35.229 

1600 671.799 1260.182 821.960 701.155 268.317 1061.296 −34.647 

1700 679.817 1301.156 848.953 768.745 269.935 1110.789 −34.130 

1800 686.807 1340.215 875.169 837.084 271.587 1160.232 −33.668 

1900 692.929 1377.517 900.634 906.077 273.247 1209.545 −33.252 

2000 698.314 1413.199 925.376 975.645 274.874 1258.790 −32.876 

2100 703.071 1447.387 949.426 1045.719 276.411 1307.945 −32.533 

2200 707.290 1480.193 972.811 1116.241 277.856 1357.032 −32.219 

2300 711.046 1511.718 995.561 1187.162 279.204 1406.054 −31.932 

2400 714.403 1542.052 1017.703 1258.437 280.403 1454.987 −31.666 

2500 717.413 1571.278 1039.265 1330.031 281.462 1503.952 −31.423 

2600 720.121 1599.469 1060.273 1401.910 282.353 1552.796 −31.195 

2700 722.565 1626.693 1080.750 1474.046 283.079 1601.659 −30.985 

2800 724.777 1653.012 1100.721 1546.415 283.622 1650.516 −30.790 

2900 726.785 1678.481 1120.207 1618.995 283.960 1699.317 −30.607 

3000 728.613 1703.151 1139.229 1691.766 284.123 1748.129 −30.437 

3100 730.282 1727.070 1157.808 1764.712 284.057 1796.886 −30.277 

3200 731.808 1750.280 1175.962 1837.818 283.791 1845.699 −30.127 

3300 733.208 1772.820 1193.708 1911.069 283.310 1894.550 −29.988 

3400 734.495 1794.728 1211.065 1984.456 282.598 1943.361 −29.855 

3500 735.680 1816.037 1228.047 2057.965 281.654 1992.182 −29.731 

3600 736.774 1836.777 1244.669 2131.589 280.495 2041.093 −29.615 

3700 737.785 1856.978 1260.946 2205.317 279.100 2090.054 −29.506 

3800 738.722 1876.666 1276.891 2279.143 277.448 2139.011 −29.402 

3900 739.592 1895.866 1292.517 2353.059 275.569 2187.981 −29.304 

4000 740.401 1914.601 1307.836 2427.059 273.451 2237.099 −29.213 

4100 741.154 1932.893 1322.859 2501.138 271.070 2286.220 −29.126 

4200 741.856 1950.761 1337.598 2575.289 268.444 2335.396 −29.044 

4300 742.512 1968.226 1352.061 2649.507 265.562 2384.574 −28.966 

4400 743.126 1985.303 1366.260 2723.790 262.434 2433.888 −28.893 

4500 743.701 2002.009 1380.202 2798.131 259.066 2483.316 −28.825 

4600 744.240 2018.361 1393.898 2872.529 255.425 2532.825 −28.761 

4700 744.747 2034.372 1407.356 2946.978 251.518 2582.336 −28.699 

4800 745.223 2050.057 1420.582 3021.477 247.381 2632.008 −28.641 

4900 745.672 2065.427 1433.586 3096.022 242.960 2681.673 −28.586 

5000 746.094 2080.496 1446.374 3170.611 238.321 2731.565 −28.536 

123
 
3.54. 2H-Benzo[cd]pyrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Naphthanthrene 

C19H12 

240.299 g/mol 

191-32-2 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.61 Å 

9.551 Å 

4.169 Å 

1.216 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-1.1853

-0.0173

0.0007

-1.2098

-2.4706

-2.5084

1.2253

2.4695

2.4282

1.2633

1.2388

-2.7054

-2.0308

-0.5744

0.1373

-0.5473

-2.0392

0.1143

-0.6021

-2.0541

-2.7235

1.5336

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

H

2.4983

3.6645

3.6565

-1.1896

0.0303

-3.6351

-3.6136

-2.4337

4.6115

4.6289

2.5030

2.2109

1.5047

0.0858

1.5588

2.2383

0.1695

1.5912

2.2686

-0.4514

2.0235

3.3068

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

H

H

H

H

H

H

H

H

H

0.0420

-2.4103

-4.5674

-4.6029

1.2424

3.3867

-3.0803

-3.0803

-1.1966

3.3351

3.3640

2.1289

-0.3440

-3.8196

-2.5861

-2.3894

-2.3894

-3.8023

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

-0.8854

0.8854

-0.0000

124
 
Table 3.54: Table of thermodynamic data as a function of temperature for 2H-Benzo[cd]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.603 351.887 351.887 ∞

100 75.850 304.008 610.201 −30.619 372.905 404.749 −211.415 

200 153.210 378.989 475.788 −19.360 361.807 441.015 −115.179 

250 197.991 417.953 460.303 −10.587 356.579 461.422 −96.407 

298.15 241.680 456.569 456.569 0.000 351.887 482.051 −84.452 

300 243.340 458.070 456.574 0.449 351.714 482.858 −84.071 

350 287.065 498.896 459.699 13.719 347.341 505.070 −75.376 

400 327.744 539.923 467.163 29.104 343.496 527.864 −68.931 

450 364.715 580.697 477.517 46.431 340.126 551.116 −63.971 

500 397.871 620.873 489.850 65.512 337.172 574.735 −60.041 

600 453.736 698.549 518.215 108.200 332.304 622.729 −54.212 

700 498.185 771.957 549.274 155.879 328.668 671.441 −50.102 

800 534.021 840.903 581.464 207.551 326.123 720.587 −47.049 

900 563.343 905.550 613.921 262.466 324.530 769.989 −44.688 

1000 587.636 966.200 646.148 320.052 323.755 819.533 −42.807 

1100 607.962 1023.190 677.861 379.862 323.644 869.128 −41.271 

1200 625.104 1076.845 708.896 441.539 324.084 918.695 −39.989 

1300 639.657 1127.470 739.165 504.796 324.935 968.216 −38.903 

1400 652.088 1175.341 768.626 569.400 326.094 1017.662 −37.969 

1500 662.765 1220.703 797.266 635.156 327.496 1067.018 −37.156 

1600 671.983 1263.779 825.088 701.904 329.043 1116.268 −36.442 

1700 679.981 1304.763 852.109 769.512 330.679 1165.401 −35.808 

1800 686.953 1343.831 878.350 837.866 332.346 1214.483 −35.243 

1900 693.061 1381.140 903.838 906.873 334.021 1263.434 −34.734 

2000 698.433 1416.829 928.602 976.454 335.660 1312.316 −34.273 

2100 703.179 1451.023 952.671 1046.539 337.208 1361.108 −33.855 

2200 707.389 1483.834 976.074 1117.072 338.664 1409.831 −33.473 

2300 711.137 1515.363 998.840 1188.002 340.021 1458.488 −33.123 

2400 714.486 1545.701 1020.998 1259.286 341.229 1507.056 −32.800 

2500 717.489 1574.929 1042.574 1330.887 342.295 1555.657 −32.503 

2600 720.191 1603.123 1063.595 1402.774 343.194 1604.136 −32.227 

2700 722.630 1630.350 1084.085 1474.917 343.927 1652.633 −31.971 

2800 724.838 1656.671 1104.067 1547.292 344.476 1701.124 −31.734 

2900 726.842 1682.142 1123.564 1619.878 344.820 1749.559 −31.512 

3000 728.667 1706.814 1142.596 1692.654 344.989 1798.005 −31.305 

3100 730.332 1730.735 1161.185 1765.606 344.928 1846.395 −31.111 

3200 731.855 1753.946 1179.347 1838.716 344.666 1894.841 −30.929 

3300 733.252 1776.488 1197.103 1911.972 344.191 1943.327 −30.760 

3400 734.536 1798.397 1214.467 1985.363 343.482 1991.770 −30.599 

3500 735.719 1819.707 1231.457 2058.876 342.542 2040.224 −30.448 

3600 736.811 1840.448 1248.086 2132.503 341.388 2088.768 −30.307 

3700 737.820 1860.650 1264.370 2206.236 339.996 2137.362 −30.174 

3800 738.755 1880.339 1280.322 2280.065 338.347 2185.952 −30.047 

3900 739.624 1899.540 1295.954 2353.984 336.472 2234.555 −29.928 

4000 740.431 1918.276 1311.279 2427.988 334.357 2283.305 −29.816 

4100 741.182 1936.569 1326.308 2502.069 331.978 2332.058 −29.710 

4200 741.883 1954.438 1341.051 2576.222 329.355 2380.867 −29.610 

4300 742.538 1971.902 1355.520 2650.444 326.476 2429.678 −29.514 

4400 743.151 1988.980 1369.724 2724.729 323.350 2478.624 −29.424 

4500 743.725 2005.687 1383.671 2799.073 319.985 2527.684 −29.340 

4600 744.263 2022.040 1397.372 2873.472 316.346 2576.825 −29.260 

4700 744.769 2038.051 1410.833 2947.924 312.441 2625.968 −29.184 

4800 745.244 2053.736 1424.064 3022.425 308.306 2675.272 −29.112 

4900 745.692 2069.107 1437.072 3096.972 303.887 2724.569 −29.044 

5000 746.114 2084.177 1449.864 3171.563 299.251 2774.093 −28.980 

125
 
3.55. 6H-Benzo[cd]pyrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1,8,9-Naphthanthrene 

C19H12 

240.299 g/mol 

191-33-3 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.66 Å 

9.494 Å 

4.171 Å 

1.228 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

3.6786

3.6870

2.4801

2.4512

1.2363

2.4195

-0.0041

-2.4278

-1.2474

-2.4537

-2.4712

0.0874

1.4616

2.1820

-0.6135

-2.7137

-2.0443

-2.0028

-2.0344

-2.7086

-0.6035

2.1921

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

H

-3.6810

-3.6782

1.2414

1.2665

0.0047

-1.2603

-1.2410

-0.0012

4.6172

4.6353

2.5090

1.4766

0.1024

0.1062

1.5227

2.3186

1.5279

0.1112

-0.6090

-0.4780

2.0091

3.2774

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

1.2102

3.3722

-3.3828

-1.2258

-2.4955

-4.6271

-4.6192

0.0061

0.0061

-3.8094

-2.5861

-2.5722

-3.8044

3.2876

2.0279

-0.4590

2.9885

2.9885

-0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.8856

-0.8856

126
 
Table 3.55: Table of thermodynamic data as a function of temperature for 6H-Benzo[cd]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.450 272.474 272.474 ∞

100 75.713 304.179 607.365 −30.319 293.792 325.619 −170.083 

200 151.508 378.501 474.316 −19.163 282.590 361.896 −94.515 

250 195.946 417.043 458.985 −10.486 277.267 382.338 −79.883 

298.15 239.527 455.287 455.287 0.000 272.474 403.020 −70.606 

300 241.186 456.774 455.292 0.445 272.296 403.829 −70.311 

350 284.972 497.272 458.390 13.608 267.817 426.114 −63.593 

400 325.805 538.028 465.798 28.892 263.871 448.997 −58.632 

450 362.966 578.585 476.080 46.127 260.408 472.349 −54.828 

500 396.313 618.587 488.336 65.125 257.372 496.079 −51.824 

600 452.503 696.008 516.550 107.675 252.365 544.314 −47.386 

700 497.193 769.246 547.471 155.243 248.618 593.289 −44.271 

800 533.199 838.071 579.540 206.825 245.983 642.713 −41.964 

900 562.645 902.629 611.890 261.665 244.314 692.403 −40.185 

1000 587.032 963.211 644.025 319.186 243.474 742.243 −38.770 

1100 607.431 1020.146 675.656 378.938 243.307 792.139 −37.615 

1200 624.632 1073.757 706.619 440.565 243.697 842.013 −36.651 

1300 639.235 1124.347 736.825 503.778 244.503 891.845 −35.834 

1400 651.708 1172.188 766.229 568.342 245.622 941.605 −35.131 

1500 662.421 1217.525 794.818 634.061 246.988 991.277 −34.519 

1600 671.670 1260.579 822.594 700.777 248.503 1040.846 −33.979 

1700 679.695 1301.546 849.572 768.355 250.108 1090.300 −33.500 

1800 686.692 1340.598 875.775 836.682 251.749 1139.704 −33.073 

1900 692.821 1377.894 901.229 905.664 253.398 1188.979 −32.687 

2000 698.212 1413.571 925.960 975.221 255.014 1238.186 −32.337 

2100 702.975 1447.754 949.999 1045.286 256.541 1287.305 −32.019 

2200 707.200 1480.556 973.375 1115.798 257.977 1336.355 −31.728 

2300 710.961 1512.077 996.116 1186.710 259.316 1385.341 −31.461 

2400 714.323 1542.408 1018.250 1257.977 260.507 1434.238 −31.215 

2500 717.337 1571.630 1039.805 1329.563 261.558 1483.168 −30.988 

2600 720.049 1599.818 1060.805 1401.435 262.441 1531.977 −30.777 

2700 722.497 1627.040 1081.275 1473.564 263.161 1580.805 −30.582 

2800 724.713 1653.356 1101.239 1545.926 263.697 1629.627 −30.400 

2900 726.725 1678.823 1120.719 1618.500 264.029 1678.394 −30.231 

3000 728.556 1703.491 1139.736 1691.265 264.186 1727.172 −30.072 

3100 730.228 1727.408 1158.309 1764.206 264.115 1775.895 −29.923 

3200 731.757 1750.616 1176.458 1837.306 263.843 1824.674 −29.784 

3300 733.159 1773.155 1194.200 1910.553 263.358 1873.492 −29.654 

3400 734.448 1795.062 1211.552 1983.934 262.640 1922.269 −29.531 

3500 735.636 1816.369 1228.529 2057.439 261.692 1971.057 −29.416 

3600 736.732 1837.108 1245.148 2131.058 260.529 2019.935 −29.308 

3700 737.745 1857.308 1261.421 2204.783 259.130 2068.863 −29.207 

3800 738.684 1876.995 1277.362 2278.605 257.474 2117.787 −29.110 

3900 739.556 1896.194 1292.984 2352.517 255.591 2166.724 −29.019 

4000 740.366 1914.928 1308.300 2426.514 253.470 2215.809 −28.935 

4100 741.120 1933.219 1323.319 2500.589 251.085 2264.897 −28.855 

4200 741.824 1951.087 1338.054 2574.736 248.455 2314.041 −28.779 

4300 742.482 1968.550 1352.515 2648.952 245.571 2363.187 −28.706 

4400 743.097 1985.627 1366.710 2723.231 242.439 2412.468 −28.639 

4500 743.673 2002.333 1380.650 2797.570 239.069 2461.864 −28.576 

4600 744.213 2018.684 1394.344 2871.965 235.424 2511.340 −28.517 

4700 744.721 2034.694 1407.798 2946.412 231.515 2560.819 −28.460 

4800 745.198 2050.378 1421.023 3020.908 227.376 2610.459 −28.407 

4900 745.647 2065.748 1434.024 3095.450 222.952 2660.092 −28.356 

5000 746.071 2080.817 1446.810 3170.036 218.311 2709.952 −28.310 

127
 
3.56. 5H-Benzo[cd]pyrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Pyrenindene 

C19H12 

240.299 g/mol 

191-34-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.83 Å 

9.618 Å 

4.170 Å 

1.230 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-3.6756

-3.6536

-2.4492

-1.2360

0.0283

-2.4785

-1.2499

-1.2943

-2.4614

-0.0281

-0.0152

-0.1365

-1.5260

-2.2200

-1.5246

-2.2112

0.5860

-0.1117

2.7116

2.0266

2.0253

0.6131

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

H

H

H

2.3903

1.1859

1.2130

1.2047

2.5006

3.7152

3.6779

2.4162

-4.6321

-4.5973

-2.4468

2.0368

2.7229

-0.0855

-1.5298

-2.2723

-1.4202

-0.0824

0.6380

0.3983

-2.0817

-3.3157

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

0.0181

-1.2838

-3.4237

3.3349

1.1791

2.5374

2.5374

4.6728

4.5983

-3.3079

3.8076

2.5512

2.5930

3.8188

-2.9412

-2.9412

-1.9534

0.5130

0.0000

-0.0000

0.0000

0.0000

0.0000

0.8855

-0.8855

0.0000

0.0000

128
 
Table 3.56: Table of thermodynamic data as a function of temperature for 5H-Benzo[cd]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −35.455 297.354 297.354 ∞

100 75.644 304.205 608.760 −30.455 318.536 350.360 −183.006 

200 152.323 378.777 475.070 −19.259 307.375 386.625 −100.974 

250 196.946 417.525 459.664 −10.535 302.099 407.049 −85.046 

298.15 240.555 455.949 455.949 0.000 297.354 427.703 −74.930 

300 242.213 457.442 455.954 0.447 297.179 428.511 −74.609 

350 285.929 498.094 459.064 13.660 292.750 450.759 −67.271 

400 326.648 538.971 466.498 28.989 288.848 473.597 −61.844 

450 363.688 579.620 476.813 46.263 285.425 496.900 −57.677 

500 396.924 619.692 489.103 65.294 282.422 520.576 −54.383 

600 452.946 697.209 517.382 107.896 277.467 568.696 −49.508 

700 497.531 770.506 548.360 155.503 273.759 617.548 −46.081 

800 533.476 839.372 580.478 207.115 271.155 666.843 −43.539 

900 562.884 903.960 612.870 261.981 269.511 716.402 −41.578 

1000 587.245 964.566 645.041 319.524 268.694 766.107 −40.016 

1100 607.626 1021.520 676.704 379.297 268.547 815.867 −38.741 

1200 624.813 1075.148 707.695 440.943 268.956 865.603 −37.678 

1300 639.403 1125.751 737.926 504.173 269.779 915.294 −36.776 

1400 651.864 1173.604 767.352 568.753 270.914 964.913 −36.001 

1500 662.566 1218.952 795.961 634.488 272.295 1014.443 −35.325 

1600 671.805 1262.016 823.755 701.217 273.824 1063.869 −34.731 

1700 679.822 1302.990 850.750 768.808 275.442 1113.179 −34.203 

1800 686.810 1342.050 876.968 837.147 277.095 1162.438 −33.732 

1900 692.931 1379.351 902.435 906.141 278.756 1211.568 −33.308 

2000 698.315 1415.034 927.179 975.709 280.383 1260.629 −32.924 

2100 703.071 1449.222 951.230 1045.783 281.920 1309.601 −32.574 

2200 707.290 1482.028 974.616 1116.305 283.365 1358.505 −32.254 

2300 711.046 1513.553 997.368 1187.226 284.712 1407.343 −31.961 

2400 714.402 1543.887 1019.511 1258.501 285.912 1456.092 −31.690 

2500 717.412 1573.112 1041.074 1330.095 286.970 1504.874 −31.442 

2600 720.119 1601.303 1062.083 1401.973 287.861 1553.535 −31.210 

2700 722.563 1628.527 1082.561 1474.110 288.587 1602.214 −30.996 

2800 724.775 1654.846 1102.532 1546.478 289.130 1650.887 −30.797 

2900 726.784 1680.315 1122.019 1619.058 289.467 1699.506 −30.611 

3000 728.612 1704.985 1141.042 1691.829 289.631 1748.134 −30.437 

3100 730.280 1728.904 1159.622 1764.775 289.564 1796.707 −30.274 

3200 731.807 1752.114 1177.776 1837.880 289.298 1845.337 −30.121 

3300 733.207 1774.655 1195.524 1911.132 288.817 1894.005 −29.979 

3400 734.493 1796.562 1212.881 1984.518 288.104 1942.632 −29.844 

3500 735.678 1817.871 1229.863 2058.027 287.161 1991.270 −29.717 

3600 736.772 1838.611 1246.486 2131.651 286.002 2039.998 −29.599 

3700 737.784 1858.812 1262.763 2205.379 284.606 2088.775 −29.488 

3800 738.721 1878.500 1278.709 2279.205 282.954 2137.549 −29.382 

3900 739.591 1897.700 1294.335 2353.121 281.075 2186.335 −29.282 

4000 740.399 1916.435 1309.655 2427.121 278.957 2235.270 −29.189 

4100 741.152 1934.727 1324.678 2501.199 276.575 2284.207 −29.101 

4200 741.855 1952.595 1339.417 2575.350 273.949 2333.200 −29.017 

4300 742.511 1970.059 1353.880 2649.568 271.068 2382.195 −28.937 

4400 743.125 1987.136 1368.079 2723.850 267.939 2431.326 −28.863 

4500 743.700 2003.843 1382.022 2798.192 264.571 2480.570 −28.793 

4600 744.239 2020.195 1395.719 2872.589 260.930 2529.896 −28.727 

4700 744.746 2036.206 1409.176 2947.039 257.023 2579.224 −28.664 

4800 745.222 2051.890 1422.403 3021.537 252.886 2628.712 −28.606 

4900 745.671 2067.261 1435.407 3096.082 248.465 2678.194 −28.549 

5000 746.093 2082.330 1448.196 3170.671 243.826 2727.902 −28.498 

129
 
3.57. Dibenzo[ghi,mno]fluoranthene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Corannulene 

C20H10 

250.293 g/mol 

5821-51-2 

C5v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

10.86 Å 

10.45 Å 

4.830 Å 

1.039 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

2.7672

1.4172

0.6987

1.1643

2.3616

3.2149

0.6338

-0.7423

-1.4857

-0.7325

1.6796

2.0227

0.9972

-0.3564

-0.7229

0.3781

3.1751

3.1515

1.9730

0.9727

-0.3010

0.0657

0.6420

0.6420

0.0657

-0.3010

-0.2993

-0.2992

0.0659

0.6420

C

C

C

C

C

C

C

C

C

C

-1.1514

-2.3354

-3.2260

-2.8233

0.0208

0.0424

-1.2517

-2.3788

2.4528

1.3534

-0.3960

-0.8033

0.2679

1.5840

-1.2175

-2.4696

-2.9857

-2.1959

-2.1133

-2.9413

0.6420

0.0655

-0.3008

-0.3005

0.6422

0.0663

-0.2997

-0.3002

-0.2996

-0.2992

H

H

H

H

H

H

H

H

H

H

1.1642

-1.3029

-3.5113

-4.2330

-3.3342

-1.3134

3.4219

1.4506

4.2303

3.4276

4.0712

4.0290

2.3649

0.0054

-2.6088

-4.0250

-2.4934

-3.9780

0.1505

2.4838

-0.6396

-0.6397

-0.6423

-0.6431

-0.6419

-0.6407

-0.6407

-0.6395

-0.6434

-0.6436

130
 
Table 3.57: Table of thermodynamic 

Dibenzo[ghi,mno]fluoranthene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

67.157 

146.817 

193.333 

S ◦

0.0 

280.895 

350.190 

387.925 

− G◦−H◦(298 K) 

T

∞

574.315 

444.633 

429.485 

H◦(T) − H◦(Tr) 

−33.784 

−29.342 

−18.889 

−10.390 

Δf H◦

508.432 

526.250 

516.713 

512.312 

Δf G◦

508.432 

550.428 

578.415 

594.351 

log Kf

∞

−287.508 

−151.063 

−124.180 

298.15 238.035 425.817 425.817 0.000 508.432 610.514 −106.957 

300 

350 

400 

450 

500 

239.722 

283.881 

324.579 

361.303 

394.038 

427.295 

467.603 

508.209 

548.599 

588.394 

425.822 

428.904 

436.279 

446.519 

458.723 

0.442 

13.544 

28.772 

45.936 

64.836 

508.289 

504.727 

501.629 

498.928 

496.558 

611.146 

628.578 

646.481 

664.753 

683.323 

−106.408 

−93.808 

−84.420 

−77.161 

−71.385 

600 

700 

800 

900 

1000 

448.739 

491.788 

526.127 

553.954 

576.815 

665.273 

737.809 

805.803 

869.433 

929.020 

486.798 

517.529 

549.361 

581.428 

613.240 

107.085 

154.195 

205.154 

259.205 

315.779 

492.602 

489.563 

487.336 

485.817 

484.911 

721.065 

759.400 

798.102 

837.034 

876.112 

−62.773 

−56.666 

−52.110 

−48.579 

−45.762 

1100 

1200 

1300 

1400 

1500 

595.811 

611.739 

625.200 

636.654 

646.461 

984.914 

1037.459 

1086.971 

1133.733 

1178.001 

644.515 

675.093 

704.890 

733.867 

762.014 

374.439 

434.839 

496.705 

559.813 

623.981 

484.496 

484.486 

484.767 

485.255 

485.903 

915.263 

954.420 

993.573 

1032.699 

1071.786 

−43.461 

−41.544 

−39.921 

−38.530 

−37.322 

1600 

1700 

1800 

1900 

2000 

654.906 

662.219 

668.583 

674.148 

679.038 

1219.999 

1259.927 

1297.963 

1334.263 

1368.970 

789.337 

815.854 

841.589 

866.572 

890.830 

689.059 

754.924 

821.472 

888.614 

956.279 

486.626 

487.381 

488.119 

488.821 

489.456 

1110.820 

1149.792 

1188.764 

1227.658 

1266.537 

−36.264 

−35.328 

−34.496 

−33.750 

−33.078 

2100 

2200 

2300 

2400 

2500 

683.353 

687.177 

690.579 

693.617 

696.339 

1402.207 

1434.086 

1464.709 

1494.165 

1522.536 

914.396 

937.298 

959.568 

981.233 

1002.321 

1024.403 

1092.933 

1161.824 

1231.037 

1300.537 

489.970 

490.365 

490.641 

490.749 

490.699 

1305.375 

1344.193 

1382.998 

1421.757 

1460.596 

−32.469 

−31.915 

−31.408 

−30.943 

−30.517 

2600 

2700 

2800 

2900 

3000 

698.787 

700.995 

702.993 

704.807 

706.457 

1549.896 

1576.310 

1601.840 

1626.541 

1650.464 

1022.859 

1042.871 

1062.381 

1081.411 

1099.983 

1370.295 

1440.286 

1510.487 

1580.879 

1651.443 

490.467 

490.058 

489.454 

488.636 

487.635 

1499.357 

1538.185 

1577.044 

1615.891 

1654.789 

−30.122 

−29.757 

−29.420 

−29.105 

−28.812 

3100 

3200 

3300 

3400 

3500 

707.962 

709.339 

710.602 

711.762 

712.830 

1673.653 

1696.152 

1717.999 

1739.230 

1759.878 

1118.116 

1135.830 

1153.142 

1170.069 

1186.627 

1722.165 

1793.031 

1864.029 

1935.148 

2006.379 

486.397 

484.953 

483.291 

481.390 

479.256 

1693.667 

1732.643 

1771.696 

1810.738 

1849.827 

−28.538 

−28.282 

−28.043 

−27.818 

−27.607 

3600 

3700 

3800 

3900 

4000 

713.816 

714.728 

715.572 

716.356 

717.084 

1779.973 

1799.544 

1818.616 

1837.213 

1855.359 

1202.831 

1218.695 

1234.233 

1249.456 

1264.378 

2077.712 

2149.140 

2220.655 

2292.252 

2363.924 

476.904 

474.312 

471.462 

468.384 

465.066 

1889.046 

1928.342 

1967.672 

2007.039 

2046.590 

−27.409 

−27.223 

−27.047 

−26.881 

−26.725 

4100 

4200 

4300 

4400 

4500 

717.763 

718.395 

718.986 

719.539 

720.056 

1873.074 

1890.378 

1907.289 

1923.825 

1940.001 

1279.009 

1293.360 

1307.442 

1321.263 

1334.834 

2435.667 

2507.475 

2579.345 

2651.271 

2723.251 

461.484 

457.657 

453.577 

449.248 

444.683 

2086.174 

2125.842 

2165.539 

2205.399 

2245.400 

−26.578 

−26.438 

−26.306 

−26.181 

−26.063 

4600 

4700 

4800 

4900 

5000 

720.542 

720.998 

721.427 

721.830 

722.211 

1955.832 

1971.333 

1986.517 

2001.397 

2015.984 

1348.162 

1361.257 

1374.126 

1386.776 

1399.215 

2795.282 

2867.359 

2939.480 

3011.643 

3083.845 

439.844 

434.741 

429.407 

423.790 

417.958 

2285.514 

2325.653 

2365.980 

2406.321 

2446.914 

−25.952 

−25.846 

−25.747 

−25.651 

−25.562 

131
 
3.58. Benzo[de]cyclopent[a]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

198-46-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.19 Å 

10.18 Å 

3.884 Å 

1.296 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-4.3355

-3.0330

-2.0189

-2.6683

-4.1118

-2.7041

-1.2994

-0.2854

-0.6182

0.3676

1.7495

0.6569

-0.0180

1.0544

2.2548

1.9984

-1.3197

-1.6999

-0.7042

0.7046

1.6479

1.2704

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

2.1056

1.0662

3.4727

4.4458

4.0874

2.7606

-0.9509

0.3946

1.3872

-4.8581

-5.2892

-0.0897

-1.0968

-0.4397

0.5335

1.8917

2.2568

-3.0438

-3.4254

-2.4690

2.7899

0.1345

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-2.2296

-3.4626

-1.7318

0.6549

2.4494

0.1172

3.7406

5.5047

4.8715

2.4746

3.2506

-2.1109

-3.8132

-4.4891

-2.7592

2.7165

-1.5073

0.2551

2.6559

3.3148

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

132
 
Table 3.58: Table of thermodynamic 

Benzo[de]cyclopent[a]anthracene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

83.697 

162.824 

209.384 

S ◦

0.0 

313.773 

394.678 

435.969 

− G◦−H◦(298 K) 

T

∞

639.786 

497.069 

480.700 

H◦(T) − H◦(Tr) 

−38.001 

−32.601 

−20.478 

−11.183 

Δf H◦

429.798 

449.825 

439.264 

434.263 

Δf G◦

429.798 

480.788 

515.951 

535.701 

log Kf

∞

−251.133 

−134.750 

−111.926 

298.15 255.022 476.758 476.758 0.000 429.798 555.654 −97.346 

300 

350 

400 

450 

500 

256.756 

302.372 

344.656 

382.922 

417.090 

478.341 

521.381 

564.560 

607.404 

649.553 

476.763 

480.058 

487.923 

498.824 

511.796 

0.473 

14.463 

30.655 

48.861 

68.878 

429.634 

425.509 

421.919 

418.800 

416.085 

556.434 

577.902 

599.917 

622.358 

645.139 

−96.882 

−86.245 

−78.340 

−72.240 

−67.396 

600 

700 

800 

900 

1000 

474.329 

519.580 

555.900 

585.541 

610.069 

730.865 

807.514 

879.350 

946.594 

1009.596 

541.592 

574.164 

607.872 

641.813 

675.475 

113.564 

163.345 

217.183 

274.303 

334.121 

411.636 

408.329 

406.029 

404.605 

403.939 

691.390 

738.297 

785.595 

833.124 

880.779 

−60.190 

−55.091 

−51.293 

−48.352 

−46.006 

1100 

1200 

1300 

1400 

1500 

630.587 

647.897 

662.603 

675.175 

685.983 

1068.732 

1124.364 

1176.819 

1226.396 

1273.356 

708.565 

740.920 

772.453 

803.123 

832.921 

396.184 

460.132 

525.676 

592.581 

660.653 

403.888 

404.348 

405.187 

406.308 

407.651 

928.477 

976.144 

1023.764 

1071.311 

1118.771 

−44.089 

−42.490 

−41.134 

−39.970 

−38.958 

1600 

1700 

1800 

1900 

2000 

695.322 

703.433 

710.509 

716.712 

722.172 

1317.933 

1360.336 

1400.748 

1439.333 

1476.237 

861.853 

889.938 

917.203 

943.676 

969.388 

729.729 

799.676 

870.381 

941.749 

1013.699 

409.121 

410.664 

412.225 

413.781 

415.291 

1166.130 

1213.377 

1260.580 

1307.657 

1354.673 

−38.069 

−37.282 

−36.580 

−35.949 

−35.380 

2100 

2200 

2300 

2400 

2500 

726.999 

731.282 

735.098 

738.510 

741.570 

1511.591 

1545.512 

1578.105 

1609.464 

1639.674 

994.371 

1018.657 

1042.277 

1065.261 

1087.637 

1086.162 

1159.081 

1232.403 

1306.087 

1380.093 

416.699 

418.003 

419.200 

420.237 

421.124 

1401.604 

1448.474 

1495.285 

1542.012 

1588.783 

−34.862 

−34.390 

−33.958 

−33.560 

−33.195 

2600 

2700 

2800 

2900 

3000 

744.324 

746.811 

749.063 

751.108 

752.971 

1668.814 

1696.952 

1724.153 

1750.475 

1775.971 

1109.433 

1130.675 

1151.387 

1171.594 

1191.317 

1454.391 

1528.949 

1603.745 

1678.755 

1753.961 

421.833 

422.368 

422.709 

422.836 

422.779 

1635.435 

1682.117 

1728.799 

1775.433 

1822.084 

−32.856 

−32.542 

−32.250 

−31.978 

−31.725 

3100 

3200 

3300 

3400 

3500 

754.671 

756.226 

757.653 

758.965 

760.173 

1800.689 

1824.673 

1847.966 

1870.604 

1892.622 

1210.578 

1229.395 

1247.789 

1265.775 

1283.372 

1829.344 

1904.890 

1980.585 

2056.417 

2132.374 

422.482 

421.976 

421.247 

420.275 

419.063 

1868.686 

1915.354 

1962.070 

2008.748 

2055.445 

−31.486 

−31.264 

−31.056 

−30.860 

−30.675 

3600 

3700 

3800 

3900 

4000 

761.289 

762.321 

763.277 

764.164 

764.989 

1914.053 

1934.925 

1955.268 

1975.106 

1994.464 

1300.595 

1317.458 

1333.976 

1350.162 

1366.029 

2208.448 

2284.629 

2360.910 

2437.282 

2513.741 

417.627 

415.944 

413.994 

411.809 

409.375 

2102.244 

2149.100 

2195.958 

2242.835 

2289.872 

−30.502 

−30.339 

−30.185 

−30.039 

−29.902 

4100 

4200 

4300 

4400 

4500 

765.758 

766.475 

767.145 

767.771 

768.358 

2013.363 

2031.824 

2049.868 

2067.511 

2084.772 

1381.588 

1396.851 

1411.828 

1426.530 

1440.967 

2590.278 

2666.891 

2743.572 

2820.318 

2897.125 

406.667 

403.705 

400.478 

396.994 

393.263 

2336.919 

2384.028 

2431.145 

2478.408 

2525.795 

−29.772 

−29.649 

−29.532 

−29.422 

−29.318 

4600 

4700 

4800 

4900 

5000 

768.909 

769.426 

769.913 

770.371 

770.803 

2101.666 

2118.208 

2134.412 

2150.292 

2165.860 

1455.147 

1469.079 

1482.772 

1496.233 

1509.471 

2973.989 

3050.906 

3127.873 

3204.887 

3281.946 

389.247 

384.956 

380.425 

375.599 

370.548 

2573.272 

2620.756 

2668.412 

2716.066 

2763.959 

−29.220 

−29.126 

−29.038 

−28.953 

−28.874 

133
 
3.59. Benzo[fg]cyclopent[a]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

200-63-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.08 Å 

9.172 Å 

3.885 Å 

1.426 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-0.9221

0.5318

1.0667

0.2488

-1.1902

-1.7555

2.5042

3.3378

2.7927

1.3597

-3.1583

-1.0709

-0.9097

0.4527

1.5350

1.3960

0.0876

0.5797

-0.6351

-1.8681

-1.9925

-0.0592

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

-3.9796

-3.4156

-2.0159

-1.5084

-2.9108

-3.7235

4.7280

4.7181

3.3345

3.0565

5.5883

1.0978

2.3481

2.5035

-2.3206

-2.4648

-1.3626

-0.1750

1.1863

1.6660

2.7179

-0.8401

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

5.5802

0.9264

3.4056

0.6659

-1.5869

-4.0497

-5.0687

-4.8144

-3.3401

-0.8680

1.8498

-3.0051

-2.7752

2.5505

3.5121

3.2411

0.9749

-1.4680

-3.4722

-3.2165

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

134
 
Table 3.59: Table of thermodynamic 

Benzo[fg]cyclopent[a]anthracene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

84.723 

163.861 

210.526 

S ◦

0.0 

318.932 

400.489 

442.024 

− G◦−H◦(298 K) 

T

∞

646.992 

503.432 

486.978 

H◦(T) − H◦(Tr) 

−38.365 

−32.806 

−20.589 

−11.238 

Δf H◦

482.858 

502.680 

492.214 

487.268 

Δf G◦

482.858 

533.127 

567.738 

587.192 

log Kf

∞

−278.471 

−148.275 

−122.685 

298.15 256.179 483.017 483.017 0.000 482.858 606.848 −106.315 

300 

350 

400 

450 

500 

257.913 

303.492 

345.719 

383.921 

418.026 

484.607 

527.823 

571.147 

614.114 

656.364 

483.022 

486.331 

494.226 

505.165 

518.180 

0.476 

14.522 

30.768 

49.027 

69.092 

482.696 

478.629 

475.093 

472.025 

469.359 

607.616 

628.767 

650.456 

672.564 

695.008 

−105.793 

−93.836 

−84.939 

−78.068 

−72.605 

600 

700 

800 

900 

1000 

475.141 

520.281 

556.505 

586.063 

610.522 

737.836 

814.601 

886.525 

953.835 

1016.888 

548.061 

580.713 

614.494 

648.500 

682.220 

113.865 

163.722 

217.625 

274.801 

334.668 

464.997 

461.766 

459.531 

458.164 

457.546 

740.569 

786.772 

833.357 

880.165 

927.094 

−64.471 

−58.708 

−54.412 

−51.082 

−48.425 

1100 

1200 

1300 

1400 

1500 

630.981 

648.242 

662.908 

675.446 

686.224 

1076.065 

1131.728 

1184.210 

1233.808 

1280.785 

715.363 

747.764 

779.337 

810.044 

839.875 

396.772 

460.758 

526.335 

593.268 

661.365 

457.537 

458.034 

458.905 

460.055 

461.424 

974.061 

1020.992 

1067.874 

1114.681 

1161.400 

−46.253 

−44.442 

−42.907 

−41.588 

−40.443 

1600 

1700 

1800 

1900 

2000 

695.538 

703.627 

710.685 

716.872 

722.318 

1325.378 

1367.793 

1408.215 

1446.809 

1483.722 

868.837 

896.950 

924.240 

950.736 

976.469 

730.464 

800.432 

871.156 

942.540 

1014.505 

462.917 

464.481 

466.060 

467.633 

469.158 

1208.015 

1254.517 

1300.973 

1347.303 

1393.571 

−39.437 

−38.546 

−37.752 

−37.039 

−36.396 

2100 

2200 

2300 

2400 

2500 

727.132 

731.405 

735.211 

738.614 

741.666 

1519.082 

1553.009 

1585.607 

1616.971 

1647.185 

1001.472 

1025.776 

1049.412 

1072.411 

1094.802 

1086.983 

1159.914 

1233.248 

1306.943 

1380.959 

470.579 

471.896 

473.105 

474.153 

475.050 

1439.753 

1485.873 

1531.935 

1577.912 

1623.932 

−35.811 

−35.278 

−34.791 

−34.342 

−33.929 

2600 

2700 

2800 

2900 

3000 

744.414 

746.895 

749.141 

751.181 

753.039 

1676.328 

1704.470 

1731.674 

1757.999 

1783.497 

1116.611 

1137.865 

1158.590 

1178.808 

1198.541 

1455.266 

1529.833 

1604.637 

1679.655 

1754.867 

475.768 

476.312 

476.661 

476.795 

476.745 

1669.833 

1715.762 

1761.693 

1807.574 

1853.473 

−33.547 

−33.193 

−32.864 

−32.557 

−32.271 

3100 

3200 

3300 

3400 

3500 

754.735 

756.287 

757.710 

759.019 

760.224 

1808.217 

1832.204 

1855.498 

1878.137 

1900.157 

1217.811 

1236.638 

1255.040 

1273.035 

1290.640 

1830.257 

1905.809 

1981.510 

2057.347 

2133.310 

476.455 

475.956 

475.232 

474.266 

473.059 

1899.322 

1945.237 

1991.200 

2037.125 

2083.069 

−32.003 

−31.752 

−31.517 

−31.296 

−31.087 

3600 

3700 

3800 

3900 

4000 

761.337 

762.366 

763.320 

764.205 

765.029 

1921.589 

1942.463 

1962.807 

1982.646 

2002.005 

1307.870 

1324.740 

1341.265 

1357.457 

1373.330 

2209.389 

2285.575 

2361.860 

2438.237 

2514.699 

471.628 

469.949 

468.004 

465.823 

463.393 

2129.114 

2175.216 

2221.321 

2267.443 

2313.727 

−30.892 

−30.708 

−30.534 

−30.368 

−30.214 

4100 

4200 

4300 

4400 

4500 

765.795 

766.511 

767.179 

767.804 

768.390 

2020.905 

2039.367 

2057.412 

2075.056 

2092.317 

1388.895 

1404.163 

1419.146 

1433.853 

1448.295 

2591.241 

2667.856 

2744.541 

2821.291 

2898.101 

460.689 

457.731 

454.508 

451.027 

447.299 

2360.019 

2406.374 

2452.737 

2499.245 

2545.877 

−30.066 

−29.927 

−29.794 

−29.669 

−29.551 

4600 

4700 

4800 

4900 

5000 

768.939 

769.455 

769.940 

770.397 

770.828 

2109.212 

2125.754 

2141.959 

2157.839 

2173.408 

1462.480 

1476.417 

1490.114 

1503.579 

1516.821 

2974.967 

3051.887 

3128.857 

3205.874 

3282.936 

443.286 

438.998 

434.470 

429.647 

424.598 

2592.600 

2639.330 

2686.231 

2733.130 

2780.269 

−29.439 

−29.332 

−29.232 

−29.135 

−29.045 

135
 
3.60. Benzo[de]cyclopent[b]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

27706-08-7 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.94 Å 

9.567 Å 

3.884 Å 

1.457 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

0.9017

0.9431

-0.2616

-1.4983

-1.5071

-0.3012

-0.2247

0.9717

2.2099

2.2049

-2.7192

-2.4168

-1.0056

-0.2803

-0.9861

-2.3713

-3.0853

1.1647

1.8237

1.1063

-0.2998

-0.2152

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

-2.6404

-1.4714

3.4379

4.6269

4.6289

3.4407

-4.0361

-4.8450

-4.0272

-4.3060

-5.9329

1.2593

1.9184

-0.9883

-0.2970

1.1088

1.8013

-0.5715

0.6514

1.7380

2.7890

0.6465

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-4.4553

-1.4227

1.0070

3.4222

5.5795

5.5830

3.4353

-2.4602

-0.3236

1.8544

-1.5757

3.0135

2.9208

-2.0891

-0.8369

1.6460

2.8973

-2.9127

-4.1801

-2.9683

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

136
 
Table 3.60: Table of thermodynamic 

Benzo[de]cyclopent[b]anthracene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

83.757 

162.863 

209.392 

S ◦

0.0 

314.077 

395.027 

436.324 

− G◦−H◦(298 K) 

T

∞

640.161 

497.422 

481.053 

H◦(T) − H◦(Tr) 

−38.018 

−32.608 

−20.479 

−11.182 

Δf H◦

427.479 

447.498 

436.944 

431.944 

Δf G◦

427.479 

478.431 

513.561 

533.294 

log Kf

∞

−249.902 

−134.126 

−111.423 

298.15 254.996 477.112 477.112 0.000 427.479 553.229 −96.921 

300 

350 

400 

450 

500 

256.729 

302.313 

344.572 

382.821 

416.979 

478.694 

521.727 

564.897 

607.730 

649.867 

477.116 

480.411 

488.275 

499.173 

512.142 

0.473 

14.461 

30.649 

48.851 

68.862 

427.314 

423.188 

419.594 

416.470 

413.749 

554.008 

575.460 

597.457 

619.881 

642.647 

−96.459 

−85.881 

−78.018 

−71.952 

−67.135 

600 

700 

800 

900 

1000 

474.212 

519.469 

555.798 

585.448 

609.986 

731.159 

807.790 

879.612 

946.844 

1009.837 

541.932 

574.495 

608.195 

642.129 

675.784 

113.536 

163.306 

217.133 

274.244 

334.053 

409.289 

405.971 

403.660 

402.227 

401.552 

688.867 

735.745 

783.017 

830.520 

878.151 

−59.970 

−54.901 

−51.125 

−48.201 

−45.869 

1100 

1200 

1300 

1400 

1500 

630.512 

647.830 

662.543 

675.121 

685.934 

1068.966 

1124.591 

1177.042 

1226.614 

1273.570 

708.868 

741.217 

772.744 

803.409 

833.202 

396.108 

460.049 

525.587 

592.486 

660.552 

401.493 

401.946 

402.778 

403.893 

405.231 

925.825 

973.469 

1021.066 

1068.591 

1116.030 

−43.963 

−42.373 

−41.026 

−39.869 

−38.863 

1600 

1700 

1800 

1900 

2000 

695.278 

703.392 

710.473 

716.678 

722.141 

1318.145 

1360.545 

1400.955 

1439.538 

1476.440 

862.130 

890.211 

917.472 

943.942 

969.651 

729.624 

799.567 

870.268 

941.632 

1013.579 

406.697 

408.236 

409.793 

411.345 

412.852 

1163.368 

1210.594 

1257.776 

1304.832 

1351.827 

−37.979 

−37.196 

−36.499 

−35.872 

−35.305 

2100 

2200 

2300 

2400 

2500 

726.970 

731.256 

735.074 

738.487 

741.549 

1511.793 

1545.712 

1578.304 

1609.662 

1639.872 

994.631 

1018.915 

1042.532 

1065.513 

1087.887 

1086.040 

1158.955 

1232.275 

1305.956 

1379.961 

414.256 

415.558 

416.752 

417.787 

418.672 

1398.739 

1445.588 

1492.379 

1539.087 

1585.838 

−34.791 

−34.322 

−33.892 

−33.497 

−33.134 

2600 

2700 

2800 

2900 

3000 

744.305 

746.793 

749.046 

751.092 

752.955 

1669.010 

1697.148 

1724.348 

1750.670 

1776.165 

1109.681 

1130.921 

1151.632 

1171.837 

1191.558 

1454.256 

1528.813 

1603.607 

1678.615 

1753.819 

419.379 

419.912 

420.251 

420.376 

420.318 

1632.471 

1679.132 

1725.795 

1772.409 

1819.041 

−32.796 

−32.484 

−32.194 

−31.924 

−31.672 

3100 

3200 

3300 

3400 

3500 

754.656 

756.213 

757.640 

758.953 

760.162 

1800.882 

1824.867 

1848.159 

1870.796 

1892.814 

1210.817 

1229.634 

1248.026 

1266.011 

1283.607 

1829.201 

1904.745 

1980.439 

2056.270 

2132.226 

420.020 

419.512 

418.782 

417.808 

416.595 

1865.623 

1912.272 

1958.969 

2005.628 

2052.306 

−31.435 

−31.214 

−31.007 

−30.812 

−30.628 

3600 

3700 

3800 

3900 

4000 

761.278 

762.310 

763.267 

764.155 

764.981 

1914.244 

1935.117 

1955.459 

1975.297 

1994.654 

1300.828 

1317.690 

1334.207 

1350.392 

1366.257 

2208.299 

2284.479 

2360.759 

2437.130 

2513.587 

415.158 

413.474 

411.523 

409.337 

406.902 

2099.086 

2145.922 

2192.761 

2239.619 

2286.637 

−30.456 

−30.294 

−30.141 

−29.996 

−29.860 

4100 

4200 

4300 

4400 

4500 

765.750 

766.467 

767.137 

767.764 

768.351 

2013.553 

2032.015 

2050.058 

2067.701 

2084.962 

1381.816 

1397.078 

1412.054 

1426.755 

1441.191 

2590.124 

2666.736 

2743.416 

2820.162 

2896.968 

404.193 

401.230 

398.003 

394.518 

390.786 

2333.665 

2380.755 

2427.853 

2475.097 

2522.465 

−29.731 

−29.608 

−29.492 

−29.383 

−29.279 

4600 

4700 

4800 

4900 

5000 

768.902 

769.420 

769.907 

770.365 

770.797 

2101.855 

2118.397 

2134.601 

2150.481 

2166.049 

1455.370 

1469.302 

1482.994 

1496.455 

1509.692 

2973.831 

3050.747 

3127.714 

3204.727 

3281.786 

386.769 

382.478 

377.946 

373.120 

368.069 

2569.923 

2617.388 

2665.025 

2712.660 

2760.535 

−29.182 

−29.088 

−29.001 

−28.917 

−28.839 

137
 
3.61. Indeno[2,1-a]phenalene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

200-71-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.41 Å 

9.192 Å 

3.885 Å 

1.459 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-4.1033

-2.7679

-2.3870

-3.3387

-4.6865

-5.0604

-0.9231

-0.4731

-1.5548

-0.0678

1.3638

-1.1794

-0.8200

0.5513

1.5522

1.1784

-0.1602

0.5966

-0.8121

-1.6416

1.6317

1.3736

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

1.8419

0.9457

1.4470

2.8405

3.7159

3.2322

2.2626

3.6497

4.1289

-1.5637

-3.0461

0.0264

-1.0907

-2.3740

-2.5988

-1.5466

-0.2097

2.4210

2.1746

0.8902

-2.7304

2.6068

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-5.4579

-6.1233

-4.4025

-0.4170

5.2074

4.3407

1.9031

0.7655

3.2110

4.7985

1.9555

-0.4239

-2.2317

2.6708

0.6949

3.0241

3.4565

-3.2326

-3.6293

-1.7172

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

138
 
Table 3.61: Table of thermodynamic data as a function of temperature for Indeno[2,1-a]phenalene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.855 387.265 387.265 ∞

100 83.251 314.444 638.933 −32.449 407.444 438.340 −228.961 

200 162.041 394.890 496.859 −20.394 396.815 473.460 −123.653 

250 208.522 435.998 480.555 −11.139 391.774 493.204 −103.047 

298.15 254.088 476.629 476.629 0.000 387.265 513.160 −89.902 

300 255.820 478.206 476.634 0.472 387.099 513.940 −89.483 

350 301.393 521.097 479.917 14.413 382.926 535.419 −79.905 

400 343.670 564.145 487.756 30.556 379.287 557.451 −72.794 

450 381.960 606.874 498.622 48.713 376.119 579.915 −67.313 

500 416.177 648.924 511.557 68.684 373.357 602.726 −62.965 

600 473.554 730.081 541.275 113.284 368.823 649.048 −56.503 

700 518.961 806.622 573.771 162.996 365.447 696.039 −51.938 

800 555.427 878.386 607.412 216.779 363.092 743.430 −48.540 

900 585.193 945.581 641.294 273.859 361.628 791.058 −45.911 

1000 609.822 1008.552 674.905 333.647 360.932 838.816 −43.814 

1100 630.419 1067.669 707.951 395.689 360.860 886.620 −42.101 

1200 647.788 1123.288 740.268 459.623 361.307 934.393 −40.672 

1300 662.540 1175.737 771.768 525.159 362.137 982.121 −39.461 

1400 675.146 1225.310 802.410 592.060 363.253 1029.777 −38.421 

1500 685.977 1272.269 832.182 660.130 364.595 1077.346 −37.516 

1600 695.334 1316.846 861.093 729.206 366.066 1124.814 −36.721 

1700 703.458 1359.250 889.159 799.155 367.611 1172.169 −36.016 

1800 710.543 1399.664 916.407 869.863 369.175 1219.480 −35.388 

1900 716.752 1438.251 942.864 941.235 370.734 1266.666 −34.822 

2000 722.216 1475.157 968.563 1013.189 372.248 1313.789 −34.312 

2100 727.045 1510.514 993.534 1085.657 373.660 1360.829 −33.848 

2200 731.330 1544.437 1017.810 1158.580 374.969 1407.806 −33.425 

2300 735.146 1577.031 1041.420 1231.907 376.170 1454.725 −33.037 

2400 738.557 1608.392 1064.394 1305.596 377.213 1501.559 −32.680 

2500 741.617 1638.605 1086.762 1379.607 378.104 1548.437 −32.352 

2600 744.371 1667.746 1108.551 1453.909 378.818 1595.196 −32.047 

2700 746.857 1695.886 1129.786 1528.472 379.358 1641.984 −31.765 

2800 749.108 1723.089 1150.492 1603.272 379.704 1688.773 −31.504 

2900 751.151 1749.413 1170.693 1678.287 379.834 1735.513 −31.259 

3000 753.012 1774.910 1190.411 1753.496 379.782 1782.271 −31.031 

3100 754.711 1799.629 1209.666 1828.884 379.489 1828.978 −30.817 

3200 756.265 1823.615 1228.479 1904.434 378.987 1875.752 −30.618 

3300 757.690 1846.908 1246.868 1980.133 378.262 1922.574 −30.431 

3400 759.001 1869.548 1264.851 2055.968 377.293 1969.358 −30.255 

3500 760.208 1891.567 1282.444 2131.929 376.085 2016.161 −30.089 

3600 761.322 1912.998 1299.663 2208.006 374.652 2063.065 −29.934 

3700 762.353 1933.872 1316.523 2284.191 372.972 2110.026 −29.788 

3800 763.308 1954.215 1333.038 2360.475 371.026 2156.990 −29.649 

3900 764.194 1974.054 1349.221 2436.850 368.843 2203.972 −29.518 

4000 765.018 1993.413 1365.085 2513.311 366.413 2251.114 −29.396 

4100 765.786 2012.312 1380.641 2589.852 363.707 2298.266 −29.280 

4200 766.502 2030.775 1395.902 2666.467 360.748 2345.480 −29.170 

4300 767.171 2048.819 1410.877 2743.151 357.524 2392.702 −29.065 

4400 767.796 2066.463 1425.577 2819.899 354.043 2440.070 −28.967 

4500 768.382 2083.724 1440.011 2896.709 350.314 2487.562 −28.874 

4600 768.932 2100.618 1454.189 2973.575 346.300 2535.144 −28.787 

4700 769.449 2117.161 1468.120 3050.494 342.011 2582.733 −28.703 

4800 769.934 2133.365 1481.811 3127.463 337.483 2630.493 −28.625 

4900 770.392 2149.246 1495.270 3204.480 332.659 2678.252 −28.550 

5000 770.823 2164.814 1508.506 3281.541 327.610 2726.250 −28.480 

139
 
3.62. Indeno[1,2-a]phenalene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

198-19-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.64 Å 

9.637 Å 

3.884 Å 

1.415 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

2.7511

2.0456

2.8213

4.2552

4.8631

4.1052

1.9679

0.6055

-0.5775

-1.8082

-1.7517

1.5138

0.2670

-0.9842

-0.9216

0.2873

1.5135

-2.0549

-1.5263

-2.1707

-1.4014

0.0262

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

-0.5024

0.7057

-3.0321

-4.2285

-4.1966

-2.9570

-0.5010

-1.7114

-2.9145

-5.1266

-5.1856

0.7296

-0.0545

-2.0433

-1.3022

0.0692

0.7591

2.1102

2.8332

2.1797

0.6495

-1.8345

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-3.0804

0.4537

-1.6749

-3.8574

-0.6390

2.2190

4.8212

5.9553

4.6631

2.1688

-3.1387

2.6576

3.9278

2.7383

-3.2654

-3.1128

-1.8583

0.3647

2.4557

2.4457

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

140
 
Table 3.62: Table of thermodynamic data as a function of temperature for Indeno[1,2-a]phenalene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −38.109 459.505 459.505 ∞

100 83.238 315.536 642.284 −32.675 479.459 510.245 −266.519 

200 163.344 396.332 499.138 −20.561 468.888 545.244 −142.400 

250 210.277 437.786 482.702 −11.229 463.924 564.908 −118.029 

298.15 256.016 478.744 478.744 0.000 459.505 584.769 −102.447 

300 257.751 480.333 478.749 0.475 459.343 585.545 −101.950 

350 303.337 523.525 482.056 14.514 455.268 606.910 −90.575 

400 345.545 566.828 489.947 30.752 451.724 628.815 −82.113 

450 383.728 609.772 500.880 49.001 448.647 651.139 −75.581 

500 417.821 652.002 513.888 69.057 445.970 673.800 −70.390 

600 474.939 733.436 543.755 113.809 441.588 719.800 −62.663 

700 520.103 810.172 576.391 163.646 438.338 766.445 −57.192 

800 556.359 882.074 610.157 217.533 436.087 813.474 −53.113 

900 585.949 949.368 644.150 274.697 434.706 860.728 −49.954 

1000 610.436 1012.411 677.858 334.553 434.079 908.104 −47.433 

1100 630.919 1071.581 710.989 396.651 434.062 955.519 −45.373 

1200 648.199 1127.240 743.381 460.631 434.554 1002.899 −43.654 

1300 662.879 1179.718 774.946 526.204 435.421 1050.230 −42.198 

1400 675.427 1229.314 805.646 593.136 436.569 1097.486 −40.947 

1500 686.214 1276.291 835.470 661.231 437.936 1144.654 −39.860 

1600 695.534 1320.883 864.427 730.329 439.429 1191.719 −38.905 

1700 703.628 1363.298 892.535 800.297 440.992 1238.670 −38.059 

1800 710.689 1403.720 919.820 871.021 442.572 1285.576 −37.306 

1900 716.878 1442.315 946.312 942.406 444.145 1332.355 −36.628 

2000 722.326 1479.227 972.042 1014.372 445.671 1379.072 −36.017 

2100 727.141 1514.589 997.041 1086.850 447.093 1425.704 −35.462 

2200 731.415 1548.516 1021.342 1159.782 448.411 1472.274 −34.956 

2300 735.221 1581.114 1044.976 1233.117 449.621 1518.784 −34.492 

2400 738.624 1612.478 1067.973 1306.813 450.670 1565.211 −34.065 

2500 741.677 1642.693 1090.361 1380.830 451.568 1611.680 −33.674 

2600 744.425 1671.837 1112.168 1455.138 452.287 1658.030 −33.310 

2700 746.906 1699.979 1133.421 1529.706 452.832 1704.409 −32.973 

2800 749.152 1727.183 1154.144 1604.511 453.183 1750.788 −32.661 

2900 751.192 1753.508 1174.360 1679.530 453.317 1797.119 −32.369 

3000 753.049 1779.007 1194.092 1754.743 453.269 1843.467 −32.097 

3100 754.745 1803.727 1213.361 1830.134 452.980 1889.765 −31.842 

3200 756.296 1827.714 1232.187 1905.688 452.481 1936.129 −31.603 

3300 757.719 1851.009 1250.588 1981.389 451.759 1982.541 −31.380 

3400 759.028 1873.648 1268.582 2057.228 450.793 2028.915 −31.170 

3500 760.233 1895.668 1286.185 2133.191 449.587 2075.307 −30.972 

3600 761.345 1917.101 1303.414 2209.271 448.156 2121.801 −30.786 

3700 762.374 1937.975 1320.284 2285.458 446.479 2168.352 −30.611 

3800 763.328 1958.319 1336.808 2361.743 444.535 2214.906 −30.445 

3900 764.213 1978.158 1352.999 2438.121 442.354 2261.477 −30.288 

4000 765.036 1997.517 1368.871 2514.584 439.925 2308.209 −30.141 

4100 765.802 2016.417 1384.435 2591.126 437.222 2354.950 −30.002 

4200 766.517 2034.880 1399.703 2667.743 434.264 2401.754 −29.870 

4300 767.185 2052.924 1414.685 2744.428 431.042 2448.565 −29.744 

4400 767.810 2070.569 1429.392 2821.178 427.562 2495.523 −29.625 

4500 768.396 2087.830 1443.833 2897.989 423.834 2542.604 −29.513 

4600 768.945 2104.725 1458.017 2974.856 419.822 2589.775 −29.407 

4700 769.461 2121.268 1471.953 3051.777 415.534 2636.953 −29.306 

4800 769.946 2137.473 1485.650 3128.747 411.007 2684.303 −29.211 

4900 770.403 2153.353 1499.115 3205.765 406.185 2731.651 −29.119 

5000 770.833 2168.922 1512.356 3282.827 401.137 2779.238 −29.034 

141
 
3.63. Benz[a]acephenanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

192-28-9 

C2 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.23 Å 

10.49 Å 

4.366 Å 

1.166 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-0.6770

0.6771

-1.1635

-2.3864

-2.4669

-1.3172

-1.5307

-2.7913

-3.9166

-3.7543

-0.0000

3.5117

3.5116

2.1235

1.5494

0.1145

-0.7066

-2.0838

-2.6324

-1.8252

-0.4728

-0.0967

-0.0562

0.0561

-0.0881

-0.1844

-0.1072

0.0374

0.2759

0.2725

0.0415

-0.1311

-0.0002

C

C

C

C

C

C

C

C

C

H

H

0.0000

1.1635

2.3864

1.3173

2.4670

3.7542

3.9165

2.7913

1.5308

-1.3362

1.3363

1.2815

2.1235

1.5493

-0.7066

0.1145

-0.4729

-1.8253

-2.6323

-2.0837

4.3757

4.3757

-0.0002

0.0880

0.1846

-0.0377

0.1074

0.1317

-0.0409

-0.2727

-0.2765

-0.1127

0.1126

H

H

H

H

H

H

H

H

H

H

-3.3030

-0.6780

-2.9260

-4.9137

-4.6285

3.3030

4.6284

4.9136

2.9260

0.6782

2.1391

-2.7379

-3.7035

-2.2763

0.1719

2.1390

0.1717

-2.2764

-3.7035

-2.7377

-0.2922

0.4983

0.4562

0.0179

-0.2817

0.2925

0.2827

-0.0168

-0.4565

-0.4996

142
 
Table 3.63: Table of thermodynamic data as a function of temperature for Benz[a]acephenanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.520 404.298 404.298 ∞

100 81.817 305.661 627.989 −32.233 424.693 456.468 −238.429 

200 160.980 385.263 486.749 −20.297 413.945 492.515 −128.629 

250 207.536 426.142 470.518 −11.094 408.852 512.747 −107.130 

298.15 253.194 466.607 466.607 0.000 404.298 533.180 −93.409 

300 254.930 468.178 466.612 0.470 404.130 533.979 −92.972 

350 300.605 510.941 469.885 14.370 399.916 555.963 −82.971 

400 342.976 553.889 477.702 30.475 396.239 578.506 −75.544 

450 381.345 596.541 488.541 48.600 393.038 601.485 −69.817 

500 415.622 638.529 501.447 68.541 390.247 624.814 −65.272 

600 473.071 719.593 531.109 113.090 385.662 672.180 −58.517 

700 518.506 796.062 563.555 162.755 382.239 720.223 −53.743 

800 554.978 867.765 597.148 216.494 379.840 768.674 −50.188 

900 584.744 934.908 630.988 273.528 378.330 817.367 −47.438 

1000 609.374 997.831 664.560 333.272 377.590 866.195 −45.244 

1100 629.976 1056.905 697.570 395.269 377.473 915.072 −43.452 

1200 647.356 1112.487 729.854 459.160 377.876 963.924 −41.958 

1300 662.122 1164.902 761.322 524.653 378.663 1012.734 −40.691 

1400 674.745 1214.444 791.935 591.513 379.739 1061.474 −39.603 

1500 685.596 1261.376 821.680 659.543 381.041 1110.132 −38.657 

1600 694.973 1305.930 850.566 728.583 382.475 1158.690 −37.827 

1700 703.116 1348.312 878.608 798.497 383.985 1207.138 −37.090 

1800 710.221 1388.707 905.834 869.171 385.516 1255.544 −36.434 

1900 716.448 1427.277 932.271 940.512 387.044 1303.826 −35.844 

2000 721.931 1464.168 957.950 1012.436 388.529 1352.048 −35.311 

2100 726.777 1499.511 982.903 1084.877 389.913 1400.187 −34.827 

2200 731.077 1533.422 1007.161 1157.774 391.196 1448.265 −34.385 

2300 734.908 1566.006 1030.755 1231.076 392.373 1496.285 −33.981 

2400 738.333 1597.357 1053.715 1304.742 393.392 1544.223 −33.608 

2500 741.406 1627.561 1076.068 1378.731 394.262 1592.205 −33.267 

2600 744.172 1656.694 1097.843 1453.013 394.955 1640.069 −32.949 

2700 746.669 1684.827 1119.065 1527.557 395.475 1687.963 −32.655 

2800 748.930 1712.023 1139.759 1602.339 395.803 1735.858 −32.382 

2900 750.983 1738.340 1159.949 1677.336 395.916 1783.704 −32.127 

3000 752.853 1763.832 1179.655 1752.529 395.847 1831.570 −31.890 

3100 754.560 1788.546 1198.901 1827.901 395.539 1879.385 −31.667 

3200 756.122 1812.527 1217.704 1903.436 395.023 1927.268 −31.459 

3300 757.555 1835.817 1236.083 1979.121 394.283 1975.199 −31.264 

3400 758.872 1858.452 1254.057 2054.943 393.302 2023.092 −31.080 

3500 760.085 1880.467 1271.641 2130.892 392.080 2071.004 −30.907 

3600 761.205 1901.896 1288.852 2206.957 390.636 2119.019 −30.746 

3700 762.241 1922.766 1305.704 2283.130 388.945 2167.090 −30.593 

3800 763.201 1943.107 1322.211 2359.403 386.987 2215.165 −30.449 

3900 764.092 1962.943 1338.387 2435.768 384.794 2263.257 −30.312 

4000 764.921 1982.299 1354.244 2512.219 382.354 2311.511 −30.185 

4100 765.693 2001.196 1369.793 2588.751 379.639 2359.775 −30.063 

4200 766.413 2019.656 1385.047 2665.356 376.670 2408.101 −29.948 

4300 767.085 2037.698 1400.016 2742.032 373.438 2456.434 −29.839 

4400 767.714 2055.340 1414.710 2818.772 369.948 2504.914 −29.737 

4500 768.304 2072.600 1429.139 2895.573 366.211 2553.518 −29.640 

4600 768.857 2089.492 1443.312 2972.431 362.190 2602.213 −29.548 

4700 769.376 2106.033 1457.237 3049.343 357.894 2650.915 −29.461 

4800 769.865 2122.236 1470.923 3126.306 353.358 2699.788 −29.379 

4900 770.325 2138.115 1484.377 3203.315 348.528 2748.659 −29.300 

5000 770.758 2153.682 1497.608 3280.370 343.472 2797.771 −29.228 

143
 
3.64. Benz[l]acephenanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

95690-49-6 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.96 Å 

9.324 Å 

4.509 Å 

1.390 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

3.6637

4.2754

3.2558

3.2856

2.0474

0.8359

2.2069

1.9935

0.7577

1.1277

-0.1792

-1.5974

-0.3844

0.6671

2.0257

2.6877

2.0299

-1.4103

0.0059

0.6282

-2.2270

-1.6319

-0.2440

-0.1710

-0.0222

0.1522

0.3275

0.3014

-0.1504

-0.0440

0.0754

-0.0838

0.0262

C

C

C

C

C

C

C

C

C

H

H

-0.4013

-2.5496

-1.2756

-2.8247

-1.7682

-2.1229

-3.4326

-4.4705

-4.1698

4.1362

5.3434

-0.2414

-2.0865

-2.5395

-0.6923

0.2252

1.5623

1.9740

1.0666

-0.2501

-2.5716

-0.1795

0.0156

0.2720

0.1705

0.1324

-0.0541

-0.3625

-0.3826

-0.1039

0.1356

-0.3510

-0.2091

H

H

H

H

H

H

H

H

H

H

4.2239

2.0615

-0.0794

1.2217

-3.3859

-1.0620

-1.3411

-3.6797

-5.5085

-4.9674

2.5876

3.7697

2.6080

-3.3183

-2.7773

-3.6141

2.2881

3.0134

1.4142

-0.9787

0.1741

0.5005

0.4835

-0.1122

0.4299

0.2196

-0.6210

-0.6228

-0.0985

0.3219

144
 
Table 3.64: Table of thermodynamic data as a function of temperature for Benz[l]acephenanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.614 413.273 413.273 ∞

100 81.972 312.819 635.575 −32.276 433.625 464.684 −242.721 

200 161.124 392.424 494.122 −20.340 422.877 500.015 −130.588 

250 207.988 433.369 477.855 −11.122 417.799 519.887 −108.622 

298.15 253.867 473.933 473.933 0.000 413.273 539.971 −94.599 

300 255.610 475.509 473.938 0.471 413.106 540.756 −94.152 

350 301.421 518.387 477.220 14.409 408.930 562.370 −83.927 

400 343.861 561.450 485.058 30.557 405.296 584.538 −76.331 

450 382.251 604.208 495.926 48.727 402.140 607.136 −70.473 

500 416.519 646.291 508.866 68.713 399.394 630.079 −65.823 

600 473.903 727.513 538.599 113.349 394.896 676.661 −58.907 

700 519.249 804.104 571.115 163.093 391.552 723.906 −54.017 

800 555.633 875.901 604.775 216.901 389.222 771.548 −50.376 

900 585.319 943.116 638.675 273.997 387.774 819.423 −47.557 

1000 609.880 1006.096 672.302 333.794 387.087 867.427 −45.309 

1100 630.423 1065.216 705.362 395.839 387.018 915.476 −43.471 

1200 647.752 1120.833 737.690 459.772 387.463 963.495 −41.939 

1300 662.475 1173.278 769.199 525.303 388.288 1011.468 −40.640 

1400 675.061 1222.846 799.849 592.196 389.397 1059.370 −39.525 

1500 685.880 1269.798 829.627 660.256 390.729 1107.186 −38.555 

1600 695.229 1314.369 858.543 729.323 392.190 1154.901 −37.703 

1700 703.347 1356.767 886.613 799.261 393.724 1202.505 −36.948 

1800 710.432 1397.174 913.864 869.958 395.277 1250.064 −36.275 

1900 716.641 1435.755 940.324 941.318 396.825 1297.499 −35.670 

2000 722.107 1472.656 966.025 1013.261 398.328 1344.873 −35.124 

2100 726.938 1508.007 990.998 1085.718 399.729 1392.163 −34.627 

2200 731.226 1541.925 1015.275 1158.631 401.028 1439.391 −34.175 

2300 735.046 1574.515 1038.885 1231.948 402.219 1486.561 −33.760 

2400 738.461 1605.872 1061.861 1305.627 403.252 1533.647 −33.378 

2500 741.525 1636.081 1084.229 1379.629 404.134 1580.777 −33.028 

2600 744.282 1665.218 1106.018 1453.921 404.838 1627.789 −32.702 

2700 746.772 1693.355 1127.253 1528.476 405.369 1674.830 −32.401 

2800 749.026 1720.555 1147.959 1603.268 405.707 1721.872 −32.121 

2900 751.074 1746.876 1168.160 1678.274 405.829 1768.865 −31.860 

3000 752.938 1772.370 1187.878 1753.476 405.769 1815.877 −31.617 

3100 754.640 1797.087 1207.133 1828.857 405.470 1862.839 −31.388 

3200 756.197 1821.071 1225.946 1904.400 404.961 1909.867 −31.175 

3300 757.626 1844.362 1244.335 1980.092 404.229 1956.944 −30.975 

3400 758.939 1866.999 1262.317 2055.921 403.254 2003.983 −30.787 

3500 760.149 1889.017 1279.909 2131.876 402.039 2051.040 −30.609 

3600 761.265 1910.447 1297.128 2207.948 400.601 2098.199 −30.443 

3700 762.298 1931.319 1313.988 2284.126 398.915 2145.415 −30.287 

3800 763.256 1951.661 1330.502 2360.405 396.964 2192.635 −30.139 

3900 764.144 1971.499 1346.684 2436.775 394.776 2239.872 −29.999 

4000 764.970 1990.856 1362.548 2513.231 392.340 2287.270 −29.868 

4100 765.740 2009.754 1378.104 2589.767 389.630 2334.677 −29.744 

4200 766.457 2028.215 1393.364 2666.378 386.667 2382.148 −29.626 

4300 767.128 2046.258 1408.338 2743.057 383.438 2429.626 −29.513 

4400 767.755 2063.902 1423.038 2819.802 379.953 2477.249 −29.408 

4500 768.343 2081.162 1437.472 2896.607 376.220 2524.997 −29.309 

4600 768.894 2098.055 1451.649 2973.469 372.202 2572.836 −29.215 

4700 769.412 2114.597 1465.579 3050.385 367.910 2620.681 −29.125 

4800 769.899 2130.801 1479.270 3127.351 363.378 2668.698 −29.041 

4900 770.358 2146.680 1492.729 3204.364 358.551 2716.713 −28.960 

5000 770.790 2162.248 1505.964 3281.421 353.498 2764.967 −28.885 

145
 
3.65. Benz[e]aceanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

199-54-2 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.85 Å 

9.514 Å 

4.172 Å 

1.456 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

1.3946

-0.0238

1.3303

0.5783

-0.9040

-0.0057

-0.4218

-2.2357

1.9421

2.3404

3.7235

2.7282

3.2084

1.2826

-1.4424

1.9885

0.8609

-0.4773

1.7749

-1.0686

0.2992

0.6320

-0.0116

-0.0090

-0.0073

0.0029

-0.0047

-0.0037

0.0017

-0.0007

0.0008

-0.0043

-0.0056

C

C

C

C

C

C

C

C

C

H

H

4.6659

4.2786

2.9591

-2.7307

-1.8560

-2.3835

-3.7495

-4.6198

-4.1192

-0.1842

-0.1891

-0.3565

-1.7217

-2.0707

0.4094

-0.7007

-2.0024

-2.2033

-1.1069

0.1802

3.8512

3.8493

-0.0012

0.0036

0.0041

0.0031

0.0040

0.0058

0.0075

0.0076

0.0054

0.8772

-0.8957

H

H

H

H

H

H

H

H

H

H

0.2975

-2.9593

3.9931

5.7327

5.0572

2.6587

-1.6862

-4.1565

-5.7018

-4.8042

-2.5062

2.5975

1.6962

-0.1088

-2.4918

-3.1248

-2.8517

-3.2197

-1.2753

1.0362

0.0059

-0.0010

-0.0094

-0.0013

0.0065

0.0063

0.0049

0.0089

0.0100

0.0058

146
 
Table 3.65: Table of thermodynamic data as a function of temperature for Benz[e]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −38.922 392.476 392.476 ∞

100 87.845 316.800 650.145 −33.335 411.770 442.430 −231.097 

200 166.678 400.711 504.609 −20.780 401.641 477.121 −124.609 

250 212.412 442.772 488.021 −11.312 396.812 496.549 −103.746 

298.15 257.416 484.037 484.037 0.000 392.476 516.162 −90.428 

300 259.131 485.634 484.042 0.478 392.316 516.928 −90.003 

350 304.321 529.005 487.364 14.575 388.299 538.023 −80.294 

400 346.348 572.426 495.285 30.857 384.799 559.651 −73.081 

450 384.465 615.461 506.252 49.144 381.760 581.693 −67.520 

500 418.551 657.767 519.296 69.236 379.120 604.067 −63.105 

600 475.729 739.339 549.233 114.063 374.813 649.483 −56.541 

700 520.979 816.203 581.940 163.984 371.647 695.532 −51.900 

800 557.310 888.227 615.774 217.963 369.487 741.952 −48.443 

900 586.950 955.637 649.832 275.224 368.204 788.584 −45.767 

1000 611.459 1018.787 683.604 335.182 367.678 835.328 −43.632 

1100 631.940 1078.054 716.797 397.382 367.764 882.100 −41.887 

1200 649.200 1133.801 749.248 461.463 368.357 928.828 −40.430 

1300 663.847 1186.359 780.870 527.135 369.323 975.500 −39.195 

1400 676.355 1236.025 811.624 594.161 370.566 1022.088 −38.134 

1500 687.096 1283.064 841.499 662.347 372.023 1068.582 −37.211 

1600 696.369 1327.711 870.504 731.532 373.602 1114.966 −36.399 

1700 704.415 1370.175 898.658 801.580 375.246 1161.232 −35.680 

1800 711.430 1410.642 925.986 872.380 376.902 1207.448 −35.039 

1900 717.574 1449.275 952.519 943.837 378.547 1253.534 −34.461 

2000 722.980 1486.222 978.287 1015.871 380.141 1299.553 −33.940 

2100 727.756 1521.614 1003.323 1088.412 381.626 1345.484 −33.466 

2200 731.992 1555.569 1027.658 1161.404 383.004 1391.349 −33.034 

2300 735.764 1588.192 1051.325 1234.795 384.269 1437.153 −32.638 

2400 739.135 1619.579 1074.352 1308.543 385.371 1482.870 −32.273 

2500 742.157 1649.814 1096.770 1382.610 386.319 1528.629 −31.938 

2600 744.877 1678.976 1118.605 1456.965 387.085 1574.266 −31.627 

2700 747.332 1707.135 1139.884 1531.577 387.673 1619.930 −31.339 

2800 749.555 1734.354 1160.632 1606.423 388.065 1665.593 −31.071 

2900 751.572 1760.693 1180.872 1681.481 388.239 1711.206 −30.822 

3000 753.409 1786.204 1200.626 1756.732 388.228 1756.835 −30.589 

3100 755.086 1810.936 1219.917 1832.158 387.974 1802.412 −30.370 

3200 756.620 1834.933 1238.763 1907.744 387.508 1848.055 −30.166 

3300 758.026 1858.237 1257.184 1983.477 386.818 1893.745 −29.975 

3400 759.319 1880.886 1275.196 2059.346 385.882 1939.395 −29.795 

3500 760.510 1902.914 1292.818 2135.338 384.704 1985.064 −29.625 

3600 761.610 1924.354 1310.064 2211.445 383.301 2030.833 −29.466 

3700 762.626 1945.236 1326.950 2287.657 381.649 2076.658 −29.317 

3800 763.568 1965.586 1343.490 2363.967 379.729 2122.485 −29.175 

3900 764.442 1985.432 1359.696 2440.368 377.573 2168.329 −29.041 

4000 765.255 2004.796 1375.583 2516.854 375.166 2214.334 −28.916 

4100 766.012 2023.702 1391.161 2593.418 372.484 2260.347 −28.797 

4200 766.718 2042.169 1406.442 2670.054 369.547 2306.422 −28.684 

4300 767.378 2060.218 1421.437 2746.760 366.344 2352.504 −28.577 

4400 767.995 2077.867 1436.156 2823.529 362.883 2398.732 −28.476 

4500 768.573 2095.133 1450.609 2900.357 359.173 2445.082 −28.381 

4600 769.115 2112.031 1464.805 2977.242 355.178 2491.524 −28.292 

4700 769.624 2128.577 1478.752 3054.179 350.907 2537.971 −28.206 

4800 770.103 2144.786 1492.459 3131.166 346.396 2584.590 −28.125 

4900 770.554 2160.669 1505.935 3208.199 341.589 2631.206 −28.048 

5000 770.979 2176.241 1519.186 3285.276 336.556 2678.062 −27.977 

147
 
3.66. Benz[l]aceanthrylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Naphth[1,2-d]acenaphthylene 

C20H12 

252.309 g/mol 

211-91-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.54 Å 

9.169 Å 

3.927 Å 

1.477 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

4.2443

2.8804

1.8851

2.3127

3.6527

4.6296

0.4775

0.1576

1.2240

2.5178

-0.6003

0.4020

0.7489

-0.2488

-1.5901

-1.9219

-0.9218

0.1336

1.5386

2.5142

2.1428

-0.7480

0.0125

0.0103

-0.0046

-0.0275

-0.0265

-0.0042

0.0000

-0.0018

0.0083

0.0184

0.0069

C

C

C

C

C

C

C

C

C

H

H

-1.9155

-2.2385

-1.1467

-3.6303

-4.5678

-4.2196

-2.8977

-2.1317

-0.8023

0.0036

-2.5891

-0.2086

1.1435

2.0294

1.4655

0.4662

-0.9184

-1.2533

-2.5051

-2.2121

-2.9465

-3.4922

0.0006

-0.0094

-0.0086

-0.0157

-0.0110

0.0011

0.0072

0.0217

0.0225

0.0359

0.0314

H

H

H

H

H

H

H

H

H

H

-3.9285

-5.6327

-5.0088

-1.3313

3.3222

0.9476

1.5788

3.9557

5.6903

4.9995

2.5193

0.7237

-1.6764

3.1106

2.8875

3.5757

-2.4040

-2.9741

-1.1925

1.1964

-0.0242

-0.0161

0.0053

-0.0118

0.0299

0.0097

-0.0494

-0.0436

-0.0018

0.0269

148
 
Table 3.66: Table of thermodynamic data as a function of temperature for Benz[l]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.639 417.371 417.371 ∞

100 81.952 314.688 637.192 −32.250 437.749 468.620 −244.777 

200 161.011 394.244 495.854 −20.322 426.993 503.767 −131.568 

250 207.812 435.157 479.601 −11.111 421.908 523.549 −109.387 

298.15 253.601 475.684 475.684 0.000 417.371 543.547 −95.225 

300 255.340 477.258 475.689 0.471 417.204 544.329 −94.774 

350 301.060 520.087 478.967 14.392 413.011 565.857 −84.448 

400 343.429 563.097 486.796 30.520 409.357 587.941 −76.776 

450 381.774 605.801 497.651 48.668 406.179 610.458 −70.859 

500 416.021 647.833 510.574 68.629 403.408 633.323 −66.161 

600 473.409 728.964 540.272 113.215 398.860 679.755 −59.177 

700 518.793 805.481 572.750 162.911 395.468 726.859 −54.238 

800 555.224 877.220 606.374 216.676 393.095 774.366 −50.560 

900 584.957 944.389 640.241 273.734 391.609 822.112 −47.713 

1000 609.560 1007.334 673.836 333.497 390.888 869.991 −45.443 

1100 630.141 1066.424 706.868 395.512 390.789 917.917 −43.587 

1200 647.503 1122.019 739.171 459.418 391.207 965.816 −42.040 

1300 662.253 1174.445 770.656 524.926 392.009 1013.672 −40.729 

1400 674.863 1223.997 801.284 591.798 393.097 1061.458 −39.603 

1500 685.702 1270.936 831.044 659.839 394.410 1109.160 −38.624 

1600 695.069 1315.497 859.941 728.889 395.854 1156.761 −37.764 

1700 703.203 1357.885 887.996 798.812 397.373 1204.253 −37.001 

1800 710.300 1398.284 915.232 869.495 398.912 1251.701 −36.323 

1900 716.521 1436.859 941.678 940.843 400.448 1299.025 −35.712 

2000 721.997 1473.753 967.366 1012.774 401.939 1346.288 −35.161 

2100 726.838 1509.099 992.327 1085.221 403.330 1393.469 −34.660 

2200 731.134 1543.013 1016.593 1158.124 404.619 1440.588 −34.203 

2300 734.961 1575.599 1040.194 1231.432 405.801 1487.649 −33.785 

2400 738.382 1606.952 1063.160 1305.103 406.826 1534.628 −33.400 

2500 741.452 1637.158 1085.519 1379.097 407.700 1581.650 −33.046 

2600 744.214 1666.293 1107.300 1453.383 408.398 1628.554 −32.717 

2700 746.708 1694.428 1128.527 1527.931 408.922 1675.488 −32.414 

2800 748.967 1721.625 1149.226 1602.716 409.253 1722.423 −32.132 

2900 751.018 1747.944 1169.420 1677.717 409.370 1769.309 −31.868 

3000 752.886 1773.436 1189.132 1752.914 409.305 1816.214 −31.622 

3100 754.591 1798.151 1208.381 1828.289 409.000 1863.069 −31.392 

3200 756.151 1822.134 1227.188 1903.827 408.486 1909.991 −31.177 

3300 757.582 1845.424 1245.571 1979.515 407.750 1956.961 −30.975 

3400 758.898 1868.060 1263.548 2055.340 406.771 2003.894 −30.785 

3500 760.110 1890.076 1281.136 2131.291 405.552 2050.846 −30.607 

3600 761.229 1911.505 1298.350 2207.359 404.110 2097.899 −30.439 

3700 762.263 1932.376 1315.205 2283.534 402.421 2145.009 −30.281 

3800 763.222 1952.717 1331.715 2359.809 400.466 2192.123 −30.132 

3900 764.112 1972.554 1347.893 2436.176 398.275 2239.254 −29.991 

4000 764.940 1991.910 1363.753 2512.629 395.836 2286.547 −29.859 

4100 765.711 2010.808 1379.305 2589.162 393.123 2333.849 −29.733 

4200 766.430 2029.269 1394.562 2665.770 390.157 2381.214 −29.614 

4300 767.102 2047.311 1409.533 2742.447 386.926 2428.587 −29.501 

4400 767.730 2064.954 1424.229 2819.189 383.438 2476.105 −29.395 

4500 768.319 2082.213 1438.660 2895.991 379.702 2523.748 −29.294 

4600 768.871 2099.106 1452.834 2972.851 375.682 2571.481 −29.199 

4700 769.390 2115.647 1466.761 3049.765 371.387 2619.221 −29.109 

4800 769.878 2131.851 1480.449 3126.728 366.853 2667.133 −29.024 

4900 770.338 2147.730 1493.906 3203.739 362.024 2715.043 −28.942 

5000 770.771 2163.297 1507.138 3280.795 356.970 2763.193 −28.866 

149
 
3.67. Cyclopenta[hi]chrysene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benz[j]acephenanthrylene 

C20H12 

252.309 g/mol 

216-48-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.79 Å 

9.108 Å 

3.884 Å 

1.514 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-2.6256

-3.7956

-3.5067

-4.2432

-3.5473

-2.1708

-1.4930

-2.0880

-1.3861

-0.1381

0.6486

2.4263

1.7290

0.2842

-0.8727

-2.1093

-2.1941

1.4837

0.1775

-1.0129

1.5785

0.3707

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

0.0496

0.8529

2.2091

2.0882

2.8572

4.2710

4.8954

4.1311

2.7603

-2.5034

-4.8047

-0.8991

-2.0779

-1.9970

0.4566

-0.7230

-0.6401

0.5818

1.7651

1.7040

3.5075

2.1364

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-5.3371

-4.1387

-1.6538

0.3822

0.3312

2.8280

4.8573

5.9882

4.6419

2.1582

-0.8599

-3.0316

-3.1634

2.5475

-3.0462

-2.9016

-1.5662

0.6481

2.7336

2.6252

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

150
 
Table 3.67: Table of thermodynamic data as a function of temperature for Cyclopenta[hi]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.679 393.012 393.012 ∞

100 82.695 314.158 637.081 −32.292 413.348 444.272 −232.059 

200 161.160 394.066 495.650 −20.317 402.639 479.448 −125.216 

250 207.739 434.987 479.404 −11.104 397.556 499.239 −104.308 

298.15 253.408 475.489 475.489 0.000 393.012 519.246 −90.968 

300 255.144 477.062 475.494 0.470 392.844 520.028 −90.543 

350 300.799 519.856 478.769 14.380 388.640 541.567 −80.823 

400 343.137 562.828 486.592 30.495 384.972 563.664 −73.605 

450 381.472 605.498 497.438 48.627 381.779 586.195 −68.042 

500 415.722 647.498 510.351 68.573 378.993 609.076 −63.628 

600 473.137 728.576 540.025 113.131 374.417 655.544 −57.069 

700 518.559 805.054 572.480 162.802 371.000 702.689 −52.434 

800 555.029 876.764 606.083 216.545 368.605 750.240 −48.985 

900 584.797 943.913 639.930 273.585 367.101 798.032 −46.316 

1000 609.431 1006.842 673.508 333.334 366.366 845.960 −44.187 

1100 630.036 1065.922 706.525 395.337 366.255 893.936 −42.449 

1200 647.418 1121.508 738.814 459.234 366.664 941.886 −40.998 

1300 662.184 1173.928 770.287 524.734 367.458 989.793 −39.770 

1400 674.806 1223.475 800.904 591.599 368.539 1037.631 −38.714 

1500 685.656 1270.412 830.654 659.636 369.848 1085.385 −37.796 

1600 695.031 1314.969 859.543 728.681 371.287 1133.039 −36.989 

1700 703.172 1357.355 887.590 798.601 372.803 1180.583 −36.274 

1800 710.274 1397.753 914.819 869.281 374.339 1228.085 −35.637 

1900 716.499 1436.326 941.259 940.627 375.873 1275.462 −35.064 

2000 721.979 1473.220 966.942 1012.556 377.362 1322.779 −34.547 

2100 726.822 1508.565 991.898 1085.001 378.751 1370.012 −34.076 

2200 731.121 1542.478 1016.158 1157.903 380.038 1417.185 −33.648 

2300 734.949 1575.063 1039.755 1231.210 381.220 1464.300 −33.255 

2400 738.372 1606.416 1062.717 1304.879 382.243 1511.332 −32.893 

2500 741.443 1636.622 1085.073 1378.872 383.116 1558.408 −32.560 

2600 744.207 1665.756 1106.850 1453.157 383.813 1605.365 −32.252 

2700 746.702 1693.890 1128.074 1527.705 384.337 1652.353 −31.966 

2800 748.961 1721.088 1148.770 1602.490 384.668 1699.341 −31.701 

2900 751.013 1747.406 1168.961 1677.490 384.784 1746.282 −31.453 

3000 752.881 1772.899 1188.670 1752.686 384.718 1793.241 −31.222 

3100 754.587 1797.614 1207.917 1828.061 384.413 1840.149 −31.006 

3200 756.147 1821.596 1226.721 1903.599 383.899 1887.125 −30.804 

3300 757.579 1844.886 1245.102 1979.286 383.162 1934.149 −30.614 

3400 758.895 1867.522 1263.077 2055.111 382.183 1981.136 −30.436 

3500 760.107 1889.538 1280.663 2131.062 380.964 2028.141 −30.268 

3600 761.226 1910.967 1297.875 2207.129 379.521 2075.248 −30.110 

3700 762.261 1931.838 1314.729 2283.304 377.832 2122.412 −29.962 

3800 763.220 1952.179 1331.237 2359.579 375.877 2169.580 −29.822 

3900 764.111 1972.016 1347.414 2435.946 373.686 2216.765 −29.690 

4000 764.939 1991.372 1363.272 2512.399 371.247 2264.112 −29.566 

4100 765.710 2010.270 1378.823 2588.932 368.534 2311.468 −29.448 

4200 766.429 2028.730 1394.078 2665.539 365.567 2358.886 −29.336 

4300 767.101 2046.773 1409.048 2742.216 362.336 2406.313 −29.230 

4400 767.729 2064.415 1423.743 2818.958 358.848 2453.885 −29.131 

4500 768.318 2081.675 1438.173 2895.761 355.113 2501.582 −29.037 

4600 768.871 2098.568 1452.346 2972.620 351.092 2549.369 −28.948 

4700 769.389 2115.109 1466.272 3049.534 346.798 2597.163 −28.864 

4800 769.877 2131.312 1479.959 3126.497 342.263 2645.129 −28.784 

4900 770.337 2147.191 1493.414 3203.508 337.434 2693.092 −28.708 

5000 770.770 2162.759 1506.646 3280.564 332.380 2741.296 −28.638 

151
 
3.68. Benz[j]aceanthrylene
 

Other names: Indeno[1,7a-a]phenanthrene 

Cholanthrylene 

Naphth[2,1-d]acenaphthylene 

Formula: C20H12 

Mass: 252.309 g/mol 

CAS Number: 202-33-5 

Point Group: Cs 

Length: 13.77 Å 

Width: 9.075 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.517 

Cartesian coordinates:

C -2.6994 -1.6682 0.0000 C 2.0785 0.0349 0.0000 H 2.2316 -3.3452 0.0000

C -2.0891 -0.3993 0.0000 C 1.5808 -1.2637 0.0000 H 4.6406 -2.7909 0.0000

C -2.9065 0.7445 0.0000 C 0.1773 -1.3875 0.0000 H 5.4603 -0.4539 0.0000

C -4.3070 0.6047 0.0000 C 2.5634 -2.3016 0.0000 H -0.2821 -2.3883 0.0000

C -4.8831 -0.6490 0.0000 C 3.8976 -1.9856 0.0000 H -0.5116 3.2069 0.0000

C -4.0735 -1.7916 0.0000 C 4.3822 -0.6409 0.0000 H -2.9808 2.9264 0.0000

C -2.3116 2.0581 0.0000 C 3.4712 0.3738 0.0000 H -4.9359 1.5024 0.0000

C -0.9711 2.2115 0.0000 C 3.5124 1.8457 0.0000 H -5.9727 -0.7561 0.0000

C -0.0920 1.0707 0.0000 C 2.2386 2.3312 0.0000 H -4.5363 -2.7838 0.0000

C -0.6392 -0.2570 0.0000 H 1.9330 3.3760 0.0000 H -2.0589 -2.5633 0.0000

C 1.2868 1.2077 0.0000 H 4.4365 2.4199 0.0000

152
 
Table 3.68: Table of thermodynamic data as a function of temperature for Benz[j]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.801 408.302 408.302 ∞

100 82.913 315.309 639.061 −32.375 428.555 459.364 −239.942 

200 161.614 395.440 497.271 −20.366 417.880 494.415 −129.125 

250 208.252 436.470 480.986 −11.129 412.821 514.134 −107.420 

298.15 253.921 477.063 477.063 0.000 408.302 534.067 −93.564 

300 255.656 478.639 477.068 0.471 408.136 534.846 −93.123 

350 301.281 521.510 480.349 14.406 403.957 556.305 −83.022 

400 343.576 564.544 488.185 30.543 400.312 578.317 −75.519 

450 381.868 607.262 499.047 48.697 397.139 600.761 −69.733 

500 416.079 649.302 511.978 68.662 394.372 623.553 −65.141 

600 473.431 730.439 541.687 113.252 389.828 669.838 −58.313 

700 518.808 806.959 574.174 162.950 386.438 716.794 −53.487 

800 555.246 878.700 607.805 216.716 384.067 764.153 −49.893 

900 584.990 945.873 641.677 273.776 382.583 811.750 −47.112 

1000 609.604 1008.822 675.278 333.544 381.866 859.480 −44.894 

1100 630.192 1067.917 708.314 395.563 381.772 907.258 −43.081 

1200 647.560 1123.517 740.621 459.475 382.195 955.007 −41.570 

1300 662.314 1175.947 772.110 524.988 383.003 1002.714 −40.289 

1400 674.925 1225.504 802.742 591.866 384.097 1050.349 −39.188 

1500 685.765 1272.447 832.505 659.914 385.417 1097.900 −38.231 

1600 695.131 1317.012 861.405 728.970 386.867 1145.350 −37.391 

1700 703.264 1359.404 889.463 798.899 388.392 1192.690 −36.646 

1800 710.359 1399.807 916.702 869.589 389.937 1239.986 −35.983 

1900 716.578 1438.384 943.151 940.942 391.478 1287.158 −35.386 

2000 722.052 1475.282 968.842 1012.879 392.976 1334.268 −34.847 

2100 726.890 1510.630 993.806 1085.331 394.372 1381.296 −34.357 

2200 731.184 1544.546 1018.074 1158.239 395.666 1428.262 −33.911 

2300 735.008 1577.135 1041.677 1231.552 396.853 1475.170 −33.501 

2400 738.427 1608.490 1064.645 1305.227 397.882 1521.994 −33.125 

2500 741.494 1638.697 1087.007 1379.226 398.760 1568.863 −32.779 

2600 744.255 1667.834 1108.789 1453.516 399.462 1615.613 −32.457 

2700 746.747 1695.970 1130.019 1528.068 399.990 1662.392 −32.160 

2800 749.004 1723.169 1150.719 1602.857 400.326 1709.173 −31.884 

2900 751.053 1749.488 1170.915 1677.862 400.446 1755.905 −31.627 

3000 752.919 1774.982 1190.628 1753.062 400.384 1802.656 −31.386 

3100 754.622 1799.698 1209.879 1828.440 400.083 1849.356 −31.161 

3200 756.181 1823.682 1228.687 1903.982 399.572 1896.123 −30.950 

3300 757.611 1846.973 1247.072 1979.672 398.838 1942.939 −30.754 

3400 758.925 1869.610 1265.051 2055.500 397.862 1989.716 −30.568 

3500 760.136 1891.627 1282.640 2131.454 396.646 2036.513 −30.393 

3600 761.253 1913.056 1299.855 2207.524 395.206 2083.411 −30.229 

3700 762.287 1933.928 1316.711 2283.702 393.520 2130.366 −30.075 

3800 763.245 1954.270 1333.223 2359.979 391.567 2177.325 −29.929 

3900 764.134 1974.107 1349.402 2436.348 389.379 2224.301 −29.791 

4000 764.961 1993.464 1365.263 2512.804 386.942 2271.439 −29.661 

4100 765.731 2012.362 1380.816 2589.339 384.231 2318.585 −29.539 

4200 766.449 2030.823 1396.074 2665.948 381.266 2365.795 −29.422 

4300 767.120 2048.866 1411.046 2742.627 378.037 2413.012 −29.312 

4400 767.748 2066.509 1425.743 2819.371 374.551 2460.375 −29.208 

4500 768.336 2083.769 1440.175 2896.175 370.817 2507.862 −29.110 

4600 768.888 2100.663 1454.350 2973.037 366.799 2555.440 −29.017 

4700 769.406 2117.204 1468.278 3049.951 362.506 2603.024 −28.929 

4800 769.893 2133.408 1481.967 3126.917 357.973 2650.780 −28.846 

4900 770.352 2149.287 1495.424 3203.929 353.146 2698.534 −28.766 

5000 770.785 2164.855 1508.658 3280.986 348.093 2746.529 −28.692 

153
 
3.69. Benz[k]acephenanthrylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Naphth[2,3-e]acenaphthylene 

C20H12 

252.309 g/mol 

212-41-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.97 Å 

9.125 Å 

3.883 Å 

1.531 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-3.4872

-4.3705

-3.6331

-3.9742

-2.9320

-1.5926

-2.1118

-2.2592

-1.2215

-0.8705

0.2765

2.0087

0.9727

-0.3025

-1.6368

-2.5875

-2.2321

1.4810

0.0404

-0.8713

2.0101

1.1139

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

0.1206

1.2374

1.5536

2.6926

2.5338

3.6933

4.9395

5.0994

4.0093

-3.7188

-5.4570

-0.3126

-1.1292

1.6541

0.8258

-0.5794

-1.4108

-0.8551

0.5556

1.3760

3.0719

1.0336

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-5.0189

-3.1988

-0.8077

-0.6942

1.1088

1.6894

3.5603

5.8330

6.1119

4.1240

-1.9613

-3.6501

-2.9990

3.0913

-2.2210

2.7432

-2.4985

-1.4880

0.9724

2.4659

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

154
 
Table 3.69: Table of thermodynamic data as a function of temperature for Benz[k]acephenanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.715 394.656 394.656 ∞

100 82.424 314.247 637.675 −32.343 414.941 445.857 −232.887 

200 161.447 394.141 495.972 −20.366 404.234 481.028 −125.629 

250 208.258 435.152 479.685 −11.133 399.171 500.813 −104.637 

298.15 254.081 475.759 475.759 0.000 394.656 520.809 −91.242 

300 255.821 477.337 475.764 0.472 394.490 521.591 −90.815 

350 301.561 520.242 479.048 14.418 390.322 543.114 −81.054 

400 343.927 563.318 486.891 30.571 386.693 565.188 −73.804 

450 382.256 606.081 497.763 48.743 383.539 587.693 −68.216 

500 416.482 648.162 510.706 68.728 380.792 610.542 −63.782 

600 473.832 729.373 540.443 113.358 376.288 656.937 −57.190 

700 519.193 805.954 572.960 163.095 372.937 703.997 −52.532 

800 555.614 877.745 606.621 216.900 370.603 751.454 −49.064 

900 585.339 944.960 640.521 273.996 369.156 799.145 −46.380 

1000 609.936 1007.945 674.148 333.797 368.473 846.964 −44.240 

1100 630.506 1067.071 707.208 395.849 368.411 894.828 −42.491 

1200 647.856 1122.697 739.538 459.791 368.865 942.661 −41.032 

1300 662.592 1175.151 771.048 525.333 369.701 990.448 −39.796 

1400 675.185 1224.727 801.700 592.238 370.822 1038.162 −38.733 

1500 686.008 1271.688 831.481 660.311 372.167 1085.789 −37.810 

1600 695.358 1316.268 860.399 729.391 373.641 1133.315 −36.998 

1700 703.475 1358.673 888.472 799.342 375.188 1180.728 −36.279 

1800 710.556 1399.087 915.726 870.051 376.753 1228.097 −35.638 

1900 716.762 1437.675 942.189 941.424 378.314 1275.340 −35.061 

2000 722.223 1474.582 967.892 1013.379 379.829 1322.521 −34.540 

2100 727.050 1509.938 992.868 1085.847 381.241 1369.618 −34.067 

2200 731.334 1543.862 1017.148 1158.771 382.551 1416.653 −33.635 

2300 735.148 1576.456 1040.761 1232.098 383.752 1463.629 −33.239 

2400 738.559 1607.817 1063.740 1305.787 384.795 1510.521 −32.875 

2500 741.618 1638.030 1086.111 1379.798 385.686 1557.456 −32.541 

2600 744.371 1667.171 1107.902 1454.100 386.400 1604.273 −32.230 

2700 746.856 1695.312 1129.140 1528.664 386.940 1651.119 −31.942 

2800 749.107 1722.514 1149.849 1603.464 387.286 1697.965 −31.675 

2900 751.150 1748.838 1170.052 1678.478 387.416 1744.762 −31.426 

3000 753.011 1774.335 1189.772 1753.688 387.364 1791.578 −31.193 

3100 754.709 1799.054 1209.030 1829.075 387.071 1838.342 −30.975 

3200 756.263 1823.040 1227.845 1904.625 386.569 1885.174 −30.772 

3300 757.689 1846.333 1246.235 1980.323 385.843 1932.054 −30.581 

3400 758.999 1868.972 1264.220 2056.159 384.874 1978.895 −30.401 

3500 760.206 1890.992 1281.815 2132.120 383.665 2025.755 −30.232 

3600 761.320 1912.423 1299.035 2208.197 382.233 2072.717 −30.074 

3700 762.351 1933.297 1315.896 2284.381 380.553 2119.735 −29.925 

3800 763.306 1953.640 1332.413 2360.664 378.606 2166.757 −29.784 

3900 764.192 1973.479 1348.597 2437.040 376.424 2213.796 −29.650 

4000 765.016 1992.837 1364.462 2513.501 373.993 2260.996 −29.525 

4100 765.784 2011.737 1380.020 2590.041 371.287 2308.205 −29.406 

4200 766.500 2030.199 1395.281 2666.656 368.328 2355.477 −29.294 

4300 767.169 2048.243 1410.257 2743.339 365.103 2402.757 −29.187 

4400 767.794 2065.887 1424.958 2820.088 361.622 2450.182 −29.087 

4500 768.381 2083.148 1439.393 2896.897 357.893 2497.731 −28.992 

4600 768.931 2100.043 1453.572 2973.763 353.879 2545.371 −28.903 

4700 769.447 2116.585 1467.504 3050.682 349.590 2593.017 −28.818 

4800 769.933 2132.790 1481.196 3127.651 345.061 2640.836 −28.738 

4900 770.390 2148.670 1494.656 3204.668 340.238 2688.652 −28.661 

5000 770.821 2164.238 1507.893 3281.728 335.188 2736.707 −28.590 

155
 
3.70. Cyclopenta[de]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

16683-64-0 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.08 Å 

8.582 Å 

3.884 Å 

1.641 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-4.0360

-2.7215

-2.6045

-3.8047

-5.0246

-5.1422

-1.3504

-0.1856

-0.2938

-1.5827

1.1114

-1.3525

-0.7673

0.6572

1.4501

0.8574

-0.5681

1.2453

0.4542

-0.9772

-1.5554

1.0048

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

2.2017

2.1248

0.8514

3.3916

4.5577

4.6084

3.4381

3.0309

1.6682

1.0558

3.7351

0.1344

-1.2678

-1.8176

-1.9516

-1.2448

0.1933

0.8803

2.2946

2.3655

3.2653

3.1235

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

3.3936

5.5145

5.5810

0.7187

-1.2502

-1.6777

-3.7039

-5.9411

-6.1444

-4.1162

-3.0469

-1.7788

0.6948

-2.9060

2.3378

-2.6487

2.5414

1.4564

-1.0088

-2.4455

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

156
 
Table 3.70: Table of thermodynamic data as a function of temperature for Cyclopenta[de]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.897 435.800 435.800 ∞

100 82.708 314.078 639.310 −32.523 455.905 486.837 −254.292 

200 162.416 394.372 496.796 −20.485 445.259 522.007 −136.331 

250 209.492 435.630 480.416 −11.196 440.251 541.774 −113.195 

298.15 255.447 476.468 476.468 0.000 435.800 561.742 −98.413 

300 257.190 478.054 476.473 0.474 435.636 562.522 −97.942 

350 302.967 521.174 479.774 14.490 431.538 584.003 −87.156 

400 345.310 564.437 487.654 30.713 427.979 606.026 −79.137 

450 383.581 607.359 498.575 48.953 424.893 628.471 −72.950 

500 417.733 649.576 511.572 69.002 422.210 651.253 −68.035 

600 474.921 731.001 541.419 113.749 417.823 697.496 −60.721 

700 520.128 807.738 574.041 163.588 414.574 744.384 −55.545 

800 556.415 879.645 607.797 217.479 412.326 791.656 −51.689 

900 586.028 946.948 641.783 274.649 410.953 839.153 −48.702 

1000 610.531 1010.000 675.486 334.514 410.334 886.770 −46.319 

1100 631.024 1069.179 708.614 396.622 410.328 934.426 −44.371 

1200 648.309 1124.848 741.004 460.613 410.830 982.045 −42.746 

1300 662.992 1177.335 772.568 526.197 411.709 1029.615 −41.370 

1400 675.539 1226.940 803.268 593.140 412.868 1077.109 −40.187 

1500 686.324 1273.924 833.093 661.246 414.246 1124.514 −39.158 

1600 695.641 1318.523 862.051 730.356 415.750 1171.815 −38.255 

1700 703.730 1360.944 890.160 800.334 417.323 1219.002 −37.455 

1800 710.787 1401.373 917.446 871.067 418.913 1266.143 −36.742 

1900 716.971 1439.972 943.940 942.462 420.496 1313.157 −36.100 

2000 722.415 1476.889 969.671 1014.437 422.031 1360.108 −35.522 

2100 727.225 1512.255 994.672 1086.924 423.462 1406.974 −34.996 

2200 731.494 1546.186 1018.975 1159.864 424.788 1453.777 −34.516 

2300 735.297 1578.788 1042.611 1233.207 426.005 1500.520 −34.077 

2400 738.696 1610.155 1065.609 1306.910 427.062 1547.179 −33.673 

2500 741.745 1640.373 1087.999 1380.935 427.966 1593.880 −33.302 

2600 744.489 1669.519 1109.808 1455.249 428.692 1640.462 −32.957 

2700 746.966 1697.663 1131.062 1529.824 429.243 1687.073 −32.638 

2800 749.209 1724.870 1151.786 1604.634 429.600 1733.684 −32.342 

2900 751.246 1751.197 1172.004 1679.658 429.740 1780.245 −32.065 

3000 753.101 1776.697 1191.738 1754.877 429.697 1826.825 −31.807 

3100 754.794 1801.419 1211.008 1830.273 429.413 1873.353 −31.565 

3200 756.343 1825.407 1229.835 1905.831 428.919 1919.948 −31.339 

3300 757.764 1848.703 1248.237 1981.537 428.201 1966.591 −31.128 

3400 759.070 1871.345 1266.233 2057.380 427.240 2013.195 −30.928 

3500 760.273 1893.366 1283.838 2133.348 426.038 2059.818 −30.740 

3600 761.384 1914.799 1301.068 2209.432 424.611 2106.542 −30.564 

3700 762.411 1935.674 1317.939 2285.622 422.938 2153.323 −30.399 

3800 763.363 1956.019 1334.464 2361.911 420.997 2200.106 −30.242 

3900 764.246 1975.860 1350.656 2438.292 418.820 2246.908 −30.093 

4000 765.068 1995.219 1366.529 2514.758 416.394 2293.870 −29.954 

4100 765.833 2014.120 1382.095 2591.304 413.694 2340.841 −29.822 

4200 766.547 2032.584 1397.364 2667.923 410.739 2387.874 −29.697 

4300 767.214 2050.629 1412.347 2744.612 407.520 2434.915 −29.578 

4400 767.837 2068.274 1427.055 2821.365 404.042 2482.102 −29.466 

4500 768.422 2085.536 1441.496 2898.178 400.318 2529.412 −29.360 

4600 768.970 2102.431 1455.681 2975.048 396.308 2576.813 −29.260 

4700 769.485 2118.974 1469.619 3051.971 392.023 2624.221 −29.164 

4800 769.969 2135.180 1483.316 3128.944 387.497 2671.800 −29.075 

4900 770.425 2151.061 1496.782 3205.964 382.677 2719.377 −28.988 

5000 770.855 2166.630 1510.024 3283.028 377.632 2767.194 −28.908 

157
 
3.71. Benz[d]aceanthrylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Cyclopenta[fg]naphthacene 

C20H12 

252.309 g/mol 

19770-52-6 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.08 Å 

8.585 Å 

3.883 Å 

1.640 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-3.6403

-2.4021

-2.4309

-3.7175

-4.8649

-4.8269

-1.2690

0.0003

-0.0001

-1.1651

1.2698

-1.1825

-0.4581

0.9822

1.6282

0.9046

-0.5240

1.7509

1.1299

-0.2692

-1.0807

1.7503

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

2.4314

2.4019

1.1646

3.6398

4.8266

4.8653

3.7182

-0.6833

0.6822

1.3406

-1.3421

0.9810

-0.4592

-1.0813

-1.1842

-0.5262

0.9023

1.6265

-2.4687

-2.4690

-3.3355

-3.3348

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-1.3323

1.3337

3.5935

5.7740

5.8417

3.7466

-3.7453

-5.8411

-5.7746

-3.5945

2.8456

2.8450

-2.2793

-1.0751

1.3978

2.7224

2.7242

1.4005

-1.0724

-2.2776

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

158
 
Table 3.71: Table of thermodynamic data as a function of temperature for Benz[d]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.857 434.145 434.145 ∞

100 82.899 306.557 631.845 −32.529 454.245 485.929 −253.818 

200 162.502 387.033 489.357 −20.465 443.625 521.840 −136.288 

250 209.272 428.277 472.996 −11.180 438.614 541.974 −113.237 

298.15 254.988 469.055 469.055 0.000 434.145 562.298 −98.510 

300 256.723 470.638 469.060 0.473 433.981 563.092 −98.041 

350 302.341 513.673 472.355 14.462 429.855 584.946 −87.297 

400 344.601 556.846 480.219 30.651 426.262 607.346 −79.310 

450 382.841 599.683 491.118 48.854 423.140 630.173 −73.147 

500 416.994 641.822 504.088 68.867 420.420 653.340 −68.253 

600 474.230 723.116 533.879 113.542 415.961 700.365 −60.971 

700 519.506 799.751 566.445 163.315 412.646 748.047 −55.819 

800 555.859 871.580 600.146 217.147 410.340 796.123 −51.980 

900 585.532 938.821 634.082 274.265 408.914 844.429 −49.008 

1000 610.087 1001.823 667.740 334.083 408.248 892.861 −46.637 

1100 630.625 1060.962 700.827 396.148 408.200 941.337 −44.699 

1200 647.950 1116.597 733.180 460.101 408.665 989.780 −43.083 

1300 662.666 1169.058 764.710 525.652 409.509 1038.176 −41.714 

1400 675.244 1218.639 795.380 592.563 410.637 1086.499 −40.537 

1500 686.055 1265.604 825.176 660.642 411.987 1134.735 −39.514 

1600 695.396 1310.186 854.108 729.725 413.465 1182.869 −38.616 

1700 703.506 1352.593 882.194 799.680 415.015 1230.890 −37.820 

1800 710.581 1393.010 909.458 870.392 416.583 1278.867 −37.111 

1900 716.782 1431.598 935.932 941.767 418.146 1326.718 −36.473 

2000 722.240 1468.506 961.644 1013.724 419.663 1374.507 −35.898 

2100 727.064 1503.864 986.628 1086.194 421.077 1422.211 −35.375 

2200 731.345 1537.787 1010.915 1159.119 422.388 1469.853 −34.898 

2300 735.158 1570.383 1034.536 1232.447 423.591 1517.437 −34.461 

2400 738.567 1601.744 1057.520 1306.137 424.634 1564.936 −34.059 

2500 741.624 1631.957 1079.897 1380.149 425.526 1612.479 −33.690 

2600 744.376 1661.098 1101.694 1454.451 426.241 1659.903 −33.347 

2700 746.861 1689.239 1122.937 1529.015 426.781 1707.356 −33.030 

2800 749.110 1716.442 1143.650 1603.816 427.127 1754.809 −32.736 

2900 751.153 1742.765 1163.858 1678.830 427.258 1802.214 −32.461 

3000 753.013 1768.262 1183.582 1754.040 427.206 1849.637 −32.204 

3100 754.711 1792.982 1202.844 1829.428 426.913 1897.009 −31.964 

3200 756.265 1816.968 1221.662 1904.978 426.411 1944.448 −31.739 

3300 757.690 1840.261 1240.056 1980.676 425.686 1991.934 −31.529 

3400 759.000 1862.900 1258.044 2056.512 424.717 2039.383 −31.331 

3500 760.207 1884.919 1275.641 2132.473 423.508 2086.850 −31.144 

3600 761.321 1906.351 1292.865 2208.550 422.075 2134.419 −30.969 

3700 762.351 1927.225 1309.729 2284.734 420.396 2182.045 −30.804 

3800 763.306 1947.568 1326.248 2361.018 418.449 2229.674 −30.648 

3900 764.192 1967.407 1342.434 2437.393 416.267 2277.320 −30.501 

4000 765.016 1986.765 1358.301 2513.854 413.836 2325.127 −30.362 

4100 765.784 2005.665 1373.861 2590.395 411.130 2372.944 −30.231 

4200 766.500 2024.127 1389.125 2667.009 408.171 2420.823 −30.107 

4300 767.169 2042.171 1404.103 2743.693 404.946 2468.710 −29.988 

4400 767.794 2059.815 1418.806 2820.442 401.465 2516.742 −29.877 

4500 768.380 2077.076 1433.243 2897.251 397.736 2564.898 −29.772 

4600 768.930 2093.971 1447.424 2974.116 393.722 2613.146 −29.673 

4700 769.447 2110.513 1461.356 3051.036 389.433 2661.399 −29.578 

4800 769.933 2126.718 1475.050 3128.005 384.904 2709.825 −29.488 

4900 770.390 2142.598 1488.512 3205.021 380.080 2758.248 −29.403 

5000 770.821 2158.166 1501.750 3282.082 375.031 2806.911 −29.323 

159
 
3.72. Benz[a]aceanthrylene
 

Other names: Benzo[a]fluoranthene 

Dibenzo[c,lm]fluorene 

Naphtho[3,2,1-jk]fluorene 

1,9-Phenyleneanthracene 

Formula: C20H12 

Mass: 252.309 g/mol 

CAS Number: 203-33-8 

Point Group: Cs 

Length: 12.52 Å 

Width: 10.78 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.162 

Cartesian coordinates:

C 3.0358 -2.5997 0.0000 C 0.0853 -0.3486 0.0000 H 4.6133 0.4365 0.0000

C 4.0858 -1.6362 0.0000 C -0.1409 1.0416 0.0000 H 0.9077 -2.9278 0.0000

C 3.8063 -0.3055 0.0000 C -1.5471 1.3527 0.0000 H 3.0188 2.2575 0.0000

C 1.7358 -2.2014 0.0000 C -1.2415 -0.9784 0.0000 H 1.1758 4.1697 0.0000

C 1.4011 -0.8103 0.0000 C -2.2332 0.0545 0.0000 H -1.2371 4.7119 0.0000

C 2.4505 0.1644 0.0000 C -3.5762 -0.2622 0.0000 H -2.9839 2.9526 0.0000

C 2.1875 1.5426 0.0000 C -3.9404 -1.6145 0.0000 H -4.3380 0.5237 0.0000

C 0.8677 2.0103 0.0000 C -2.9799 -2.6163 0.0000 H -5.0023 -1.8818 0.0000

C 0.4235 3.3736 0.0000 C -1.6150 -2.3077 0.0000 H -3.2910 -3.6662 0.0000

C -0.9116 3.6657 0.0000 H 3.2972 -3.6629 0.0000 H -0.8477 -3.0954 0.0000

C -1.9300 2.6579 0.0000 H 5.1219 -1.9902 0.0000

160
 
Table 3.72: Table of thermodynamic data as a function of temperature for Benz[a]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.698 373.844 373.844 ∞

100 83.199 313.430 636.547 −32.312 394.161 425.158 −222.075 

200 161.292 393.628 495.110 −20.297 383.492 460.389 −120.239 

250 207.510 434.538 478.885 −11.087 378.406 480.201 −100.330 

298.15 252.923 474.976 474.976 0.000 373.844 500.231 −87.637 

300 254.652 476.546 474.981 0.470 373.676 501.015 −87.233 

350 300.157 519.252 478.250 14.351 369.443 522.581 −77.989 

400 342.430 562.133 486.056 30.431 365.741 544.710 −71.130 

450 380.756 604.718 496.880 48.528 362.512 567.279 −65.847 

500 415.030 646.644 509.766 68.439 359.691 590.200 −61.657 

600 472.545 727.604 539.385 112.931 355.050 636.760 −55.434 

700 518.085 804.000 571.787 162.549 351.579 684.007 −51.040 

800 554.666 875.654 605.341 216.251 349.143 731.666 −47.772 

900 584.528 942.766 639.145 273.259 347.607 779.572 −45.244 

1000 609.236 1005.670 672.686 332.985 346.849 827.615 −43.229 

1100 629.899 1064.735 705.669 394.972 346.722 875.709 −41.583 

1200 647.325 1120.311 737.930 458.857 347.119 923.778 −40.210 

1300 662.125 1172.725 769.379 524.349 347.906 971.806 −39.047 

1400 674.772 1222.269 799.975 591.210 348.983 1019.764 −38.047 

1500 685.640 1269.203 829.707 659.244 350.289 1067.639 −37.178 

1600 695.028 1313.760 858.579 728.289 351.728 1115.414 −36.414 

1700 703.178 1356.146 886.612 798.209 353.243 1163.079 −35.736 

1800 710.288 1396.545 913.828 868.890 354.781 1210.701 −35.133 

1900 716.518 1435.118 940.257 940.237 356.316 1258.199 −34.590 

2000 722.001 1472.013 965.929 1012.169 357.807 1305.637 −34.099 

2100 726.847 1507.360 990.876 1084.616 359.199 1352.991 −33.653 

2200 731.147 1541.274 1015.128 1157.520 360.489 1400.284 −33.246 

2300 734.976 1573.861 1038.717 1230.830 361.672 1447.520 −32.874 

2400 738.400 1605.215 1061.672 1304.502 362.698 1494.671 −32.530 

2500 741.470 1635.421 1084.022 1378.498 363.575 1541.867 −32.215 

2600 744.234 1664.557 1105.793 1452.786 364.274 1588.945 −31.922 

2700 746.728 1692.692 1127.012 1527.336 364.800 1636.053 −31.651 

2800 748.987 1719.890 1147.703 1602.124 365.134 1683.161 −31.399 

2900 751.039 1746.209 1167.890 1677.126 365.253 1730.221 −31.164 

3000 752.906 1771.703 1187.594 1752.325 365.190 1777.300 −30.945 

3100 754.611 1796.419 1206.837 1827.702 364.887 1824.328 −30.739 

3200 756.171 1820.401 1225.638 1903.242 364.375 1871.423 −30.547 

3300 757.601 1843.692 1244.016 1978.932 363.641 1918.567 −30.368 

3400 758.917 1866.329 1261.988 2054.759 362.663 1965.672 −30.198 

3500 760.128 1888.346 1279.571 2130.712 361.446 2012.797 −30.039 

3600 761.247 1909.775 1296.780 2206.781 360.006 2060.023 −29.890 

3700 762.281 1930.647 1313.631 2282.958 358.319 2107.307 −29.749 

3800 763.239 1950.988 1330.137 2359.235 356.365 2154.593 −29.616 

3900 764.129 1970.825 1346.311 2435.604 354.176 2201.898 −29.491 

4000 764.956 1990.182 1362.167 2512.059 351.739 2249.363 −29.373 

4100 765.726 2009.080 1377.716 2588.593 349.028 2296.838 −29.261 

4200 766.445 2027.541 1392.969 2665.202 346.063 2344.376 −29.156 

4300 767.116 2045.584 1407.937 2741.881 342.833 2391.921 −29.055 

4400 767.744 2063.227 1422.630 2818.624 339.347 2439.612 −28.961 

4500 768.333 2080.487 1437.058 2895.428 335.613 2487.428 −28.873 

4600 768.885 2097.380 1451.230 2972.289 331.594 2535.334 −28.789 

4700 769.403 2113.922 1465.155 3049.204 327.301 2583.246 −28.709 

4800 769.891 2130.125 1478.840 3126.169 322.768 2631.331 −28.634 

4900 770.350 2146.005 1492.294 3203.181 317.940 2679.413 −28.562 

5000 770.782 2161.572 1505.525 3280.238 312.887 2727.736 −28.496 

161
 
3.73. Benz[e]acephenanthrylene
 

Other names: 3,4-Benz[e]acephenanthrylene 

Benzo[b]fluoranthene 

Benzo[e]fluoranthene 

2,3-Benzofluoranthene 

3,4-Benzofluoranthene 

Formula: C20H12 

Mass: 252.309 g/mol 

CAS Number: 205-99-2 

Point Group: Cs 

Length: 13.75 Å 

Width: 9.906 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.388 

Cartesian coordinates:

C -2.4496 -0.3441 0.0000 C -0.1515 -0.5692 0.0000 H -5.7215 0.4988 0.0000

C -1.8833 0.9703 0.0000 C 1.1136 -1.1296 0.0000 H -4.2560 -1.5217 0.0000

C -2.6968 2.0847 0.0000 C 0.6203 1.7171 0.0000 H -2.1705 -3.3220 0.0000

C -4.0844 1.8946 0.0000 C 1.9669 1.1878 0.0000 H 0.0775 -4.3813 0.0000

C -4.6332 0.6206 0.0000 C 2.2241 -0.2030 0.0000 H 2.1609 -3.0254 0.0000

C -3.8183 -0.5185 0.0000 C 3.5540 -0.6656 0.0000 H 0.4724 2.8027 0.0000

C -1.3556 -1.3244 0.0000 C 4.6037 0.2263 0.0000 H 3.7290 -1.7505 0.0000

C -1.2731 -2.6956 0.0000 C 4.3539 1.6072 0.0000 H 5.6367 -0.1363 0.0000

C 0.0116 -3.2877 0.0000 C 3.0601 2.0804 0.0000 H 5.1962 2.3068 0.0000

C 1.1745 -2.5427 0.0000 H -2.2686 3.0920 0.0000 H 2.8681 3.1597 0.0000

C -0.4194 0.8498 0.0000 H -4.7434 2.7692 0.0000

162
 
Table 3.73: Table of thermodynamic data as a function of temperature for Benz[e]acephenanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.574 342.578 342.578 ∞

100 83.339 313.192 635.143 −32.195 363.011 394.032 −205.817 

200 160.596 393.230 494.270 −20.208 352.314 429.291 −112.117 

250 206.582 433.957 478.115 −11.040 347.187 449.128 −93.838 

298.15 251.911 474.223 474.223 0.000 342.578 469.190 −82.198 

300 253.638 475.786 474.228 0.468 342.408 469.975 −81.828 

350 299.146 518.335 477.484 14.298 338.124 491.584 −73.363 

400 341.467 561.084 485.263 30.329 334.373 513.762 −67.089 

450 379.861 603.560 496.052 48.379 331.097 536.385 −62.261 

500 414.212 645.395 508.901 68.247 328.234 559.367 −58.435 

600 471.875 726.219 538.444 112.665 323.518 606.059 −52.761 

700 517.546 802.522 570.775 162.223 319.987 653.449 −48.760 

800 554.236 874.112 604.266 215.876 317.503 701.260 −45.787 

900 584.185 941.178 638.016 272.846 315.928 749.322 −43.489 

1000 608.962 1004.050 671.509 332.541 315.140 797.526 −41.658 

1100 629.680 1063.091 704.451 394.503 314.988 845.783 −40.162 

1200 647.149 1118.650 736.676 458.369 315.366 894.017 −38.915 

1300 661.982 1171.051 768.093 523.845 316.136 942.212 −37.858 

1400 674.655 1220.585 798.661 590.694 317.200 990.338 −36.949 

1500 685.543 1267.512 828.367 658.717 318.495 1038.381 −36.159 

1600 694.947 1312.064 857.218 727.753 319.925 1086.326 −35.464 

1700 703.111 1354.445 885.230 797.665 321.434 1134.161 −34.848 

1800 710.231 1394.840 912.429 868.340 322.965 1181.953 −34.299 

1900 716.470 1433.411 938.841 939.682 324.494 1229.622 −33.804 

2000 721.960 1470.304 964.499 1011.609 325.982 1277.230 −33.357 

2100 726.811 1505.648 989.432 1084.053 327.369 1324.756 −32.951 

2200 731.116 1539.561 1013.673 1156.953 328.656 1372.220 −32.580 

2300 734.949 1572.146 1037.250 1230.260 329.837 1419.627 −32.240 

2400 738.376 1603.499 1060.195 1303.930 330.860 1466.950 −31.927 

2500 741.449 1633.704 1082.535 1377.924 331.734 1514.318 −31.639 

2600 744.215 1662.839 1104.297 1452.209 332.432 1561.568 −31.372 

2700 746.712 1690.974 1125.508 1526.758 332.956 1608.847 −31.124 

2800 748.973 1718.172 1146.192 1601.544 333.288 1656.127 −30.895 

2900 751.025 1744.490 1166.371 1676.545 333.406 1703.359 −30.680 

3000 752.894 1769.983 1186.069 1751.743 333.341 1750.609 −30.480 

3100 754.600 1794.699 1205.306 1827.119 333.037 1797.809 −30.292 

3200 756.161 1818.681 1224.101 1902.658 332.524 1845.077 −30.117 

3300 757.592 1841.972 1242.473 1978.346 331.789 1892.392 −29.953 

3400 758.908 1864.608 1260.440 2054.172 330.811 1939.670 −29.799 

3500 760.121 1886.625 1278.018 2130.125 329.593 1986.967 −29.653 

3600 761.240 1908.054 1295.222 2206.193 328.152 2034.365 −29.517 

3700 762.274 1928.925 1312.069 2282.370 326.464 2081.821 −29.389 

3800 763.233 1949.267 1328.571 2358.646 324.510 2129.279 −29.268 

3900 764.123 1969.104 1344.741 2435.014 322.320 2176.756 −29.154 

4000 764.951 1988.460 1360.593 2511.468 319.883 2224.394 −29.047 

4100 765.722 2007.358 1376.138 2588.002 317.171 2272.041 −28.946 

4200 766.441 2025.819 1391.388 2664.611 314.205 2319.751 −28.850 

4300 767.112 2043.862 1406.353 2741.289 310.975 2367.468 −28.758 

4400 767.740 2061.505 1421.043 2818.032 307.488 2415.332 −28.673 

4500 768.329 2078.765 1435.468 2894.836 303.754 2463.319 −28.593 

4600 768.881 2095.658 1449.637 2971.696 299.735 2511.397 −28.517 

4700 769.400 2112.199 1463.559 3048.611 295.441 2559.482 −28.445 

4800 769.888 2128.403 1477.241 3125.575 290.908 2607.739 −28.377 

4900 770.347 2144.282 1490.693 3202.587 286.080 2655.994 −28.313 

5000 770.780 2159.850 1503.921 3279.644 281.026 2704.488 −28.253 

163
 
3.74. Benzo[j]fluoranthene
 

Other names: 7,8-Benzfluoranthene 

Benzo[l]fluoranthene 

10,11-Benzofluoranthene 

Dibenzo[a,jk]fluorene 

Formula: C20H12 

Mass: 252.309 g/mol 

CAS Number: 205-82-3 

Point Group: Cs 

Length: 13.26 Å 

Width: 9.565 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.386 

Cartesian coordinates:

C -0.5973 -0.9537 0.0000 C 0.5084 0.0156 0.0000 H 0.1780 -2.9583 0.0000

C -3.1640 -2.1219 0.0000 C 2.1615 2.2664 0.0000 H -2.3782 3.1943 0.0000

C -2.0193 -2.8838 0.0000 C 0.7977 2.4473 0.0000 H -4.6950 2.3076 0.0000

C -0.7148 -2.3168 0.0000 C 2.7324 0.9677 0.0000 H -5.1737 -0.1187 0.0000

C -1.7932 -0.1711 0.0000 C 1.9045 -0.1819 0.0000 H 2.8312 3.1341 0.0000

C -1.4986 1.2274 0.0000 C 2.5022 -1.4734 0.0000 H 0.3544 3.4483 0.0000

C -2.5410 2.1120 0.0000 C 3.8620 -1.6045 0.0000 H 1.8417 -2.3548 0.0000

C -3.8660 1.5911 0.0000 C 4.6930 -0.4570 0.0000 H 4.3263 -2.5961 0.0000

C -4.1404 0.2441 0.0000 C 4.1462 0.7954 0.0000 H 5.7798 -0.5900 0.0000

C -3.0758 -0.7013 0.0000 H -4.1524 -2.5936 0.0000 H 4.7853 1.6858 0.0000

C -0.0315 1.3175 0.0000 H -2.1007 -3.9764 0.0000

164
 
Table 3.74: Table of thermodynamic data as a function of temperature for Benzo[j]fluoranthene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.719 362.378 362.378 ∞

100 83.365 315.575 638.158 −32.258 382.748 413.531 −216.002 

200 160.947 395.645 496.967 −20.264 372.058 448.551 −117.147 

250 207.183 436.481 480.766 −11.071 366.955 468.265 −97.837 

298.15 252.610 476.863 476.863 0.000 362.378 488.203 −85.529 

300 254.338 478.431 476.868 0.469 362.209 488.982 −85.138 

350 299.852 521.089 480.133 14.335 357.961 510.456 −76.180 

400 342.136 563.930 487.930 30.400 354.244 532.494 −69.535 

450 380.478 606.481 498.743 48.482 351.000 554.974 −64.418 

500 414.772 648.379 511.619 68.380 348.166 577.808 −60.362 

600 472.329 729.296 541.214 112.849 343.501 624.197 −54.340 

700 517.907 805.661 573.594 162.447 340.011 671.275 −50.090 

800 554.521 877.294 607.128 216.132 337.559 718.770 −46.930 

900 584.409 944.390 640.915 273.128 336.010 766.512 −44.486 

1000 609.138 1007.283 674.440 332.843 335.241 814.394 −42.539 

1100 629.818 1066.339 707.411 394.821 335.105 862.327 −40.948 

1200 647.257 1121.909 739.660 458.698 335.495 910.236 −39.621 

1300 662.067 1174.317 771.099 524.184 336.274 958.104 −38.496 

1400 674.722 1223.857 801.686 591.040 337.346 1005.903 −37.530 

1500 685.596 1270.788 831.409 659.070 338.648 1053.619 −36.690 

1600 694.990 1315.343 860.274 728.110 340.082 1101.236 −35.951 

1700 703.145 1357.727 888.299 798.026 341.594 1148.743 −35.296 

1800 710.259 1398.123 915.510 868.704 343.129 1196.208 −34.712 

1900 716.492 1436.696 941.933 940.049 344.661 1243.548 −34.187 

2000 721.978 1473.589 967.600 1011.978 346.150 1290.828 −33.712 

2100 726.826 1508.934 992.542 1084.423 347.539 1338.024 −33.281 

2200 731.127 1542.848 1016.791 1157.325 348.827 1385.160 −32.887 

2300 734.959 1575.434 1040.376 1230.633 350.009 1432.238 −32.526 

2400 738.384 1606.787 1063.327 1304.303 351.033 1479.233 −32.194 

2500 741.456 1636.993 1085.673 1378.298 351.908 1526.272 −31.889 

2600 744.220 1666.128 1107.442 1452.584 352.606 1573.192 −31.605 

2700 746.716 1694.262 1128.658 1527.133 353.131 1620.143 −31.343 

2800 748.976 1721.460 1149.346 1601.919 353.463 1667.094 −31.099 

2900 751.028 1747.779 1169.531 1676.921 353.581 1713.997 −30.872 

3000 752.896 1773.272 1189.233 1752.119 353.517 1760.918 −30.660 

3100 754.601 1797.988 1208.473 1827.495 353.213 1807.790 −30.460 

3200 756.162 1821.970 1227.272 1903.034 352.700 1854.728 −30.275 

3300 757.593 1845.261 1245.648 1978.723 351.965 1901.715 −30.101 

3400 758.909 1867.897 1263.618 2054.549 350.987 1948.664 −29.937 

3500 760.121 1889.914 1281.199 2130.501 349.770 1995.631 −29.783 

3600 761.240 1911.343 1298.407 2206.570 348.328 2042.701 −29.638 

3700 762.274 1932.214 1315.256 2282.747 346.641 2089.827 −29.502 

3800 763.233 1952.556 1331.760 2359.023 344.687 2136.957 −29.374 

3900 764.123 1972.393 1347.934 2435.391 342.497 2184.105 −29.252 

4000 764.951 1991.749 1363.788 2511.845 340.059 2231.414 −29.139 

4100 765.721 2010.648 1379.336 2588.379 337.347 2278.732 −29.031 

4200 766.440 2029.108 1394.587 2664.988 334.382 2326.113 −28.929 

4300 767.112 2047.151 1409.554 2741.666 331.152 2373.501 −28.832 

4400 767.740 2064.794 1424.246 2818.409 327.665 2421.036 −28.741 

4500 768.329 2082.054 1438.673 2895.212 323.930 2468.695 −28.655 

4600 768.881 2098.947 1452.844 2972.073 319.911 2516.444 −28.575 

4700 769.399 2115.488 1466.767 3048.987 315.617 2564.200 −28.497 

4800 769.887 2131.692 1480.452 3125.952 311.084 2612.128 −28.425 

4900 770.346 2147.571 1493.905 3202.964 306.256 2660.054 −28.356 

5000 770.779 2163.139 1507.135 3280.020 301.202 2708.219 −28.292 

165
 
3.75. Benzo[k]fluoranthene
 

Other names: 11,12-Benzofluoranthene 

8,9-Benzofluoranthene 

2,3:1'

,8'-Binaphthylene 

Dibenzo[b,jk]fluorene 

Formula: C20H12 

Mass: 252.309 g/mol 

CAS Number: 207-08-9 

Point Group: C2v 

Length: 13.54 Å 

Width: 9.195 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.473 

Cartesian coordinates:

C -1.1048 -1.2823 0.0000 C 0.2470 -0.7088 0.0000 H -0.9878 -3.4334 0.0000

C -3.9021 -1.6159 0.0000 C 1.4688 -1.3073 0.0000 H -1.5554 3.2162 0.0000

C -3.0437 -2.6891 0.0000 C 1.2260 1.5374 0.0000 H -4.0317 3.0661 0.0000

C -1.6277 -2.5456 0.0000 C 2.5172 0.9235 0.0000 H -5.2140 0.8930 0.0000

C -2.0026 -0.1710 0.0000 C 2.6373 -0.4834 0.0000 H 1.5729 -2.3979 0.0000

C -1.3062 1.0765 0.0000 C 3.9291 -1.0679 0.0000 H 1.1434 2.6298 0.0000

C -2.0357 2.2328 0.0000 C 5.0491 -0.2770 0.0000 H 4.0165 -2.1604 0.0000

C -3.4556 2.1342 0.0000 C 4.9291 1.1288 0.0000 H 6.0470 -0.7277 0.0000

C -4.1196 0.9310 0.0000 C 3.6913 1.7185 0.0000 H 5.8361 1.7421 0.0000

C -3.3865 -0.2891 0.0000 H -4.9871 -1.7641 0.0000 H 3.5921 2.8099 0.0000

C 0.1233 0.7404 0.0000 H -3.4535 -3.7052 0.0000

166
 
Table 3.75: Table of thermodynamic data as a function of temperature for Benzo[k]fluoranthene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.575 349.432 349.432 ∞

100 82.648 308.340 630.282 −32.194 369.866 401.372 −209.651 

200 160.623 388.043 489.298 −20.251 359.125 437.139 −114.167 

250 207.057 428.827 473.104 −11.069 354.011 457.234 −95.532 

298.15 252.648 469.202 469.202 0.000 349.432 477.541 −83.661 

300 254.382 470.770 469.206 0.469 349.263 478.334 −83.284 

350 300.011 513.444 472.472 14.340 345.020 500.191 −74.648 

400 342.359 556.311 480.274 30.415 341.313 522.611 −68.245 

450 380.730 598.891 491.092 48.509 338.081 545.471 −63.315 

500 415.034 640.815 503.975 68.420 335.260 568.683 −59.409 

600 472.588 721.779 533.588 112.915 330.621 615.826 −53.611 

700 518.162 798.184 565.986 162.539 327.156 663.655 −49.521 

800 554.773 869.851 599.539 216.249 324.729 711.895 −46.481 

900 584.661 936.977 633.344 273.270 323.206 760.380 −44.130 

1000 609.388 999.896 666.886 333.010 322.462 809.002 −42.257 

1100 630.063 1058.976 699.873 395.013 322.351 857.673 −40.727 

1200 647.495 1114.567 732.138 458.915 322.765 906.317 −39.450 

1300 662.297 1166.994 763.591 524.424 323.568 954.918 −38.368 

1400 674.942 1216.551 794.192 591.302 324.662 1003.449 −37.438 

1500 685.806 1263.497 823.928 659.353 325.985 1051.894 −36.629 

1600 695.189 1308.064 852.805 728.414 327.440 1100.240 −35.918 

1700 703.332 1350.460 880.842 798.350 328.972 1148.474 −35.288 

1800 710.435 1390.867 908.063 869.046 330.524 1196.665 −34.726 

1900 716.658 1429.448 934.497 940.408 332.073 1244.730 −34.219 

2000 722.134 1466.350 960.174 1012.353 333.579 1292.734 −33.762 

2100 726.973 1501.703 985.125 1084.813 334.983 1340.654 −33.346 

2200 731.266 1535.623 1009.382 1157.729 336.285 1388.513 −32.967 

2300 735.089 1568.215 1032.975 1231.051 337.480 1436.313 −32.619 

2400 738.506 1599.573 1055.934 1304.733 338.517 1484.029 −32.298 

2500 741.571 1629.784 1078.288 1378.740 339.404 1531.789 −32.004 

2600 744.329 1658.924 1100.063 1453.037 340.113 1579.431 −31.730 

2700 746.819 1687.062 1121.286 1527.597 340.649 1627.101 −31.478 

2800 749.073 1714.264 1141.980 1602.393 340.991 1674.772 −31.243 

2900 751.120 1740.586 1162.171 1677.405 341.118 1722.395 −31.023 

3000 752.983 1766.082 1181.878 1752.611 341.063 1770.035 −30.818 

3100 754.684 1790.800 1201.124 1827.996 340.768 1817.626 −30.626 

3200 756.240 1814.785 1219.928 1903.543 340.263 1865.283 −30.447 

3300 757.667 1838.078 1238.309 1979.239 339.535 1912.988 −30.279 

3400 758.979 1860.717 1256.284 2055.073 338.565 1960.655 −30.121 

3500 760.188 1882.735 1273.869 2131.032 337.354 2008.340 −29.972 

3600 761.304 1904.166 1291.081 2207.107 335.919 2056.128 −29.833 

3700 762.335 1925.039 1307.934 2283.290 334.238 2103.972 −29.702 

3800 763.291 1945.382 1324.443 2359.572 332.290 2151.819 −29.578 

3900 764.179 1965.221 1340.619 2435.946 330.106 2199.684 −29.461 

4000 765.004 1984.579 1356.477 2512.405 327.673 2247.710 −29.351 

4100 765.772 2003.478 1372.028 2588.945 324.966 2295.745 −29.248 

4200 766.489 2021.940 1387.284 2665.558 322.006 2343.843 −29.149 

4300 767.158 2039.984 1402.254 2742.241 318.781 2391.948 −29.056 

4400 767.785 2057.628 1416.949 2818.988 315.298 2440.200 −28.968 

4500 768.371 2074.889 1431.379 2895.796 311.568 2488.575 −28.886 

4600 768.922 2091.783 1445.552 2972.661 307.553 2537.040 −28.808 

4700 769.439 2108.325 1459.478 3049.580 303.264 2585.513 −28.734 

4800 769.925 2124.530 1473.165 3126.548 298.734 2634.157 −28.665 

4900 770.383 2140.410 1486.621 3203.564 293.910 2682.799 −28.598 

5000 770.814 2155.978 1499.853 3280.624 288.860 2731.681 −28.537 

167
 
3.76. Benzo[e]pyrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C20H12 

252.309 g/mol 

192-97-2 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.67 Å 

10.42 Å 

3.886 Å 

1.120 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

4.0571

4.0181

2.8018

2.8792

1.6342

1.5950

-3.3396

-3.3019

0.3963

-0.8420

-2.0474

-0.5857

0.8108

1.4670

-1.3087

-0.6577

0.7476

0.5836

-0.7687

-1.4258

-0.7422

-1.4743

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

-2.0085

-0.7927

0.4021

-0.8821

-2.1657

-2.1264

-0.9886

0.2444

0.3162

5.0210

4.9516

-2.8771

-3.5374

-2.8188

0.6941

2.7607

1.3579

3.4878

2.8368

1.4457

-1.1047

1.3827

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

2.7595

2.8983

-4.2943

-4.2251

-2.9464

-0.7639

1.3670

-3.1336

-1.0206

1.1782

2.5672

-2.4095

1.1220

-1.3595

-3.4439

-4.6320

-3.3487

3.2745

4.5823

3.4197

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

168
 
Table 3.76: Table of thermodynamic data as a function of temperature for Benzo[e]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.007 299.819 299.819 ∞

100 79.637 305.343 623.010 −31.767 320.680 352.486 −184.116 

200 158.736 383.352 483.655 −20.061 309.702 388.654 −101.504 

250 205.132 423.716 467.608 −10.973 304.494 408.995 −85.453 

298.15 250.568 463.738 463.738 0.000 299.819 429.556 −75.255 

300 252.297 465.294 463.743 0.465 299.646 430.360 −74.931 

350 297.824 507.637 466.983 14.229 295.296 452.499 −67.530 

400 340.165 550.211 474.726 30.194 291.479 475.217 −62.056 

450 378.601 592.536 485.469 48.180 288.139 498.388 −57.850 

500 413.011 634.241 498.267 67.987 285.214 521.924 −54.524 

600 470.810 714.858 527.706 112.292 280.385 569.743 −49.599 

700 516.609 791.007 559.937 161.749 276.754 618.277 −46.135 

800 553.405 862.478 593.335 215.314 274.181 667.245 −43.566 

900 583.441 929.452 627.001 272.206 272.528 716.475 −41.582 

1000 608.292 992.250 660.420 331.830 271.669 765.855 −40.003 

1100 629.071 1051.229 693.294 393.728 271.453 815.296 −38.714 

1200 646.594 1106.738 725.458 457.536 271.773 864.719 −37.639 

1300 661.475 1159.097 756.820 522.959 272.490 914.107 −36.729 

1400 674.191 1208.595 787.338 589.759 273.506 963.430 −35.945 

1500 685.118 1255.491 816.999 657.738 274.757 1012.674 −35.264 

1600 694.556 1300.016 845.808 726.733 276.146 1061.822 −34.664 

1700 702.751 1342.375 873.782 796.608 277.617 1110.863 −34.132 

1800 709.899 1382.750 900.946 867.248 279.113 1159.864 −33.658 

1900 716.162 1421.304 927.326 938.558 280.611 1208.742 −33.230 

2000 721.675 1458.181 952.953 1010.456 282.069 1257.562 −32.843 

2100 726.547 1493.512 977.859 1082.872 283.429 1306.300 −32.492 

2200 730.870 1527.413 1002.073 1155.747 284.690 1354.979 −32.171 

2300 734.720 1559.988 1025.627 1229.030 285.847 1403.601 −31.876 

2400 738.162 1591.331 1048.549 1302.677 286.848 1452.141 −31.604 

2500 741.249 1621.528 1070.868 1376.651 287.701 1500.726 −31.355 

2600 744.028 1650.656 1092.611 1450.917 288.380 1549.193 −31.123 

2700 746.536 1678.783 1113.803 1525.447 288.886 1597.691 −30.909 

2800 748.807 1705.975 1134.469 1600.216 289.201 1646.190 −30.709 

2900 750.870 1732.288 1154.632 1675.202 289.303 1694.642 −30.523 

3000 752.747 1757.776 1174.315 1750.384 289.223 1743.113 −30.350 

3100 754.461 1782.487 1193.537 1825.746 288.905 1791.534 −30.187 

3200 756.030 1806.465 1212.318 1901.271 288.378 1840.023 −30.035 

3300 757.469 1829.752 1230.677 1976.947 287.630 1888.560 −29.893 

3400 758.791 1852.384 1248.631 2052.761 286.640 1937.060 −29.759 

3500 760.009 1874.398 1266.197 2128.702 285.411 1985.580 −29.633 

3600 761.134 1895.824 1283.390 2204.760 283.959 2034.201 −29.515 

3700 762.174 1916.692 1300.226 2280.926 282.261 2082.880 −29.404 

3800 763.137 1937.031 1316.717 2357.192 280.297 2131.562 −29.300 

3900 764.032 1956.866 1332.878 2433.551 278.098 2180.262 −29.201 

4000 764.864 1976.220 1348.721 2509.996 275.651 2229.124 −29.109 

4100 765.638 1995.116 1364.257 2586.522 272.931 2277.995 −29.021 

4200 766.361 2013.575 1379.498 2663.122 269.957 2326.929 −28.939 

4300 767.036 2031.616 1394.455 2739.793 266.720 2375.871 −28.861 

4400 767.668 2049.257 1409.137 2816.528 263.225 2424.959 −28.787 

4500 768.259 2066.515 1423.554 2893.325 259.484 2474.172 −28.719 

4600 768.814 2083.407 1437.716 2970.179 255.458 2523.475 −28.654 

4700 769.335 2099.947 1451.630 3047.087 251.157 2572.785 −28.593 

4800 769.826 2116.149 1465.306 3124.045 246.618 2622.267 −28.535 

4900 770.287 2132.027 1478.751 3201.051 241.784 2671.747 −28.481 

5000 770.722 2147.593 1491.973 3278.101 236.724 2721.467 −28.430 

169
 
3.77. Perylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Dibenz[de,kl]anthracene 

peri-Dinaphthalene 

C20H12 

252.309 g/mol 

198-55-0 

D2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.68 Å 

9.170 Å 

3.884 Å 

1.274 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

0.7351

1.4539

2.8630

3.5466

-0.7351

-1.4539

-2.8630

-3.5465

-0.7266

-1.4287

-2.8401

-1.2421

-2.4196

-2.4087

-1.2222

1.2420

2.4196

2.4087

1.2222

-1.2471

-0.0049

-0.0098

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

-3.5381

-2.8463

-1.4373

1.4287

2.8401

3.5381

2.8463

1.4373

0.7266

0.9156

3.4018

-1.2466

-2.4283

-2.4295

0.0049

0.0098

1.2465

2.4283

2.4295

1.2471

-3.3801

-3.3619

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

4.6423

-0.9156

-3.4018

-4.6423

-4.6339

-3.3786

-0.8923

4.6339

3.3786

0.8924

-1.2052

3.3801

3.3619

1.2052

-1.2371

-3.3852

-3.3862

1.2371

3.3852

3.3863

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

170
 
Table 3.77: Table of thermodynamic data as a function of temperature for Perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.184 329.131 329.131 ∞

100 80.173 302.528 621.328 −31.880 340.148 372.235 −194.432 

200 159.296 380.926 481.515 −20.118 329.226 408.663 −106.730 

250 205.714 421.418 465.424 −11.002 324.046 429.122 −89.658 

298.15 251.175 461.545 461.545 0.000 319.400 449.791 −78.800 

300 252.904 463.104 461.550 0.466 319.228 450.599 −78.455 

350 298.447 505.543 464.797 14.261 314.909 472.845 −70.567 

400 340.789 548.200 472.557 30.257 311.123 495.666 −64.726 

450 379.213 590.597 483.321 48.274 307.814 518.936 −60.235 

500 413.601 632.366 496.144 68.111 304.919 542.567 −56.680 

600 471.345 713.086 525.632 112.472 300.146 590.568 −51.412 

700 517.085 789.312 557.912 161.980 296.566 639.275 −47.702 

800 553.827 860.844 591.356 215.590 294.038 688.409 −44.948 

900 583.817 927.865 625.063 272.521 292.425 737.801 −42.820 

1000 608.627 990.700 658.518 332.181 291.601 787.338 −41.125 

1100 629.371 1049.710 691.427 394.111 291.417 836.932 −39.742 

1200 646.864 1105.243 723.620 457.948 291.766 886.506 −38.588 

1300 661.719 1157.623 755.010 523.396 292.508 936.042 −37.610 

1400 674.411 1207.138 785.553 590.219 293.547 985.512 −36.769 

1500 685.318 1254.049 815.236 658.219 294.819 1034.900 −36.038 

1600 694.739 1298.586 844.065 727.233 296.227 1084.192 −35.395 

1700 702.917 1340.955 872.058 797.126 297.716 1133.375 −34.824 

1800 710.051 1381.340 899.238 867.782 299.228 1182.518 −34.315 

1900 716.303 1419.901 925.635 939.107 300.741 1231.537 −33.857 

2000 721.804 1456.786 951.277 1011.018 302.212 1280.497 −33.442 

2100 726.666 1492.123 976.196 1083.446 303.584 1329.374 −33.066 

2200 730.980 1526.029 1000.423 1156.333 304.857 1378.191 −32.722 

2300 734.823 1558.608 1023.988 1229.626 306.024 1426.952 −32.406 

2400 738.257 1589.956 1046.921 1303.284 307.036 1475.629 −32.116 

2500 741.338 1620.157 1069.250 1377.266 307.898 1524.351 −31.849 

2600 744.111 1649.288 1091.003 1451.541 308.585 1572.956 −31.600 

2700 746.614 1677.418 1112.204 1526.079 309.099 1621.590 −31.371 

2800 748.880 1704.612 1132.878 1600.856 309.422 1670.226 −31.158 

2900 750.938 1730.928 1153.049 1675.848 309.530 1718.814 −30.959 

3000 752.812 1756.418 1172.739 1751.037 309.457 1767.421 −30.773 

3100 754.522 1781.131 1191.968 1826.405 309.145 1815.978 −30.598 

3200 756.087 1805.111 1210.756 1901.937 308.625 1864.602 −30.436 

3300 757.523 1828.400 1229.121 1977.619 307.883 1913.274 −30.284 

3400 758.842 1851.034 1247.081 2053.438 306.898 1961.910 −30.140 

3500 760.058 1873.049 1264.653 2129.384 305.674 2010.564 −30.005 

3600 761.180 1894.476 1281.852 2205.446 304.226 2059.320 −29.879 

3700 762.218 1915.346 1298.693 2281.617 302.533 2108.133 −29.761 

3800 763.179 1935.686 1315.189 2357.887 300.573 2156.950 −29.649 

3900 764.072 1955.521 1331.355 2434.250 298.378 2205.785 −29.543 

4000 764.902 1974.877 1347.202 2510.699 295.935 2254.781 −29.444 

4100 765.675 1993.774 1362.742 2587.229 293.219 2303.786 −29.350 

4200 766.396 2012.233 1377.987 2663.833 290.249 2352.855 −29.261 

4300 767.069 2030.275 1392.948 2740.506 287.014 2401.931 −29.177 

4400 767.699 2047.917 1407.634 2817.245 283.523 2451.153 −29.098 

4500 768.289 2065.176 1422.055 2894.045 279.785 2500.499 −29.024 

4600 768.843 2082.068 1436.220 2970.902 275.762 2549.937 −28.955 

4700 769.363 2098.609 1450.138 3047.812 271.464 2599.381 −28.888 

4800 769.852 2114.812 1463.817 3124.773 266.927 2648.997 −28.826 

4900 770.313 2130.690 1477.265 3201.782 262.096 2698.610 −28.767 

5000 770.747 2146.257 1490.490 3278.835 257.039 2748.464 −28.712 

171
 
3.78. Benzo[a]pyrene
 

Other names: Benzo[def]chrysene 

3,4-Benzopyrene 

6,7-Benzopyrene 

1,2-Benzpyrene 

4,5-Benzpyrene 

Formula: C20H12 

Mass: 252.309 g/mol 

CAS Number: 50-32-8 

Point Group: Cs 

Length: 13.74 Å 

Width: 9.197 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.494 

Cartesian coordinates:

C 4.3506 -1.2083 0.0000 C -4.0099 0.6858 0.0000 H 4.1438 2.1988 0.0000

C 4.7622 0.1433 0.0000 C -4.4348 -0.6461 0.0000 H 2.6800 -2.5717 0.0000

C 3.8323 1.1480 0.0000 C -3.5181 -1.6799 0.0000 H 1.8218 2.9279 0.0000

C 3.0185 -1.5243 0.0000 C 0.6329 -0.8104 0.0000 H -0.5133 3.6805 0.0000

C 2.0311 -0.5040 0.0000 C -0.3003 0.2313 0.0000 H -2.9353 3.1538 0.0000

C 2.4437 0.8449 0.0000 C -1.7020 -0.0627 0.0000 H -4.7506 1.4934 0.0000

C 1.4784 1.8859 0.0000 C -2.1390 -1.4034 0.0000 H -5.5074 -0.8672 0.0000

C 0.1342 1.5952 0.0000 C -1.1621 -2.4524 0.0000 H -3.8573 -2.7219 0.0000

C -0.8657 2.6425 0.0000 C 0.1644 -2.1649 0.0000 H -1.5134 -3.4905 0.0000

C -2.1831 2.3565 0.0000 H 5.1090 -1.9979 0.0000 H 0.9227 -2.9632 0.0000

C -2.6535 0.9887 0.0000 H 5.8322 0.3752 0.0000

172
 
Table 3.78: Table of thermodynamic data as a function of temperature for Benzo[a]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.080 305.905 305.905 ∞

100 79.422 309.753 628.757 −31.900 317.628 348.993 −182.291 

200 159.468 387.884 488.740 −20.171 306.673 384.718 −100.476 

250 206.296 428.462 472.604 −11.035 301.513 404.827 −84.582 

298.15 251.973 468.712 468.712 0.000 296.900 425.155 −74.484 

300 253.707 470.276 468.717 0.468 296.730 425.949 −74.163 

350 299.322 512.845 471.975 14.305 292.453 447.833 −66.834 

400 341.651 555.619 479.757 30.345 288.711 470.285 −61.412 

450 380.021 598.115 490.552 48.404 285.444 493.182 −57.246 

500 414.343 639.966 503.407 68.279 282.587 516.435 −53.951 

600 471.963 720.810 532.963 112.708 277.882 563.670 −49.071 

700 517.612 797.124 565.305 162.273 274.359 611.599 −45.637 

800 554.291 868.722 598.806 215.933 271.881 659.950 −43.089 

900 584.234 935.794 632.563 272.908 270.312 708.550 −41.122 

1000 609.008 998.671 666.064 332.608 269.528 757.292 −39.556 

1100 629.723 1057.716 699.012 394.574 269.380 806.088 −38.277 

1200 647.189 1113.279 731.243 458.444 269.762 854.859 −37.210 

1300 662.020 1165.684 762.665 523.924 270.536 903.590 −36.306 

1400 674.691 1215.220 793.237 590.776 271.604 952.253 −35.528 

1500 685.577 1262.150 822.948 658.803 272.903 1000.833 −34.851 

1600 694.979 1306.703 851.802 727.842 274.336 1049.313 −34.256 

1700 703.141 1349.087 879.818 797.758 275.848 1097.684 −33.727 

1800 710.259 1389.483 907.019 868.436 277.382 1146.013 −33.256 

1900 716.496 1428.056 933.435 939.780 278.914 1194.217 −32.831 

2000 721.984 1464.950 959.095 1011.710 280.404 1242.361 −32.446 

2100 726.834 1500.295 984.030 1084.156 281.794 1290.421 −32.097 

2200 731.137 1534.209 1008.273 1157.058 283.082 1338.421 −31.777 

2300 734.969 1566.795 1031.853 1230.367 284.265 1386.363 −31.485 

2400 738.395 1598.149 1054.799 1304.039 285.291 1434.221 −31.214 

2500 741.467 1628.355 1077.141 1378.035 286.167 1482.124 −30.967 

2600 744.232 1657.491 1098.905 1452.322 286.866 1529.909 −30.736 

2700 746.728 1685.626 1120.118 1526.872 287.392 1577.722 −30.522 

2800 748.987 1712.824 1140.803 1601.660 287.726 1625.537 −30.324 

2900 751.039 1739.143 1160.984 1676.663 287.845 1673.304 −30.139 

3000 752.907 1764.637 1180.683 1751.861 287.781 1721.089 −29.966 

3100 754.612 1789.353 1199.921 1827.239 287.479 1768.824 −29.804 

3200 756.173 1813.336 1218.717 1902.779 286.967 1816.626 −29.653 

3300 757.604 1836.627 1237.091 1978.469 286.233 1864.476 −29.512 

3400 758.919 1859.263 1255.058 2054.296 285.256 1912.288 −29.378 

3500 760.131 1881.280 1272.637 2130.249 284.039 1960.119 −29.253 

3600 761.249 1902.709 1289.843 2206.319 282.599 2008.052 −29.135 

3700 762.284 1923.581 1306.690 2282.496 280.912 2056.042 −29.026 

3800 763.242 1943.923 1323.193 2358.773 278.959 2104.035 −28.921 

3900 764.132 1963.760 1339.365 2435.142 276.770 2152.046 −28.823 

4000 764.959 1983.117 1355.217 2511.597 274.333 2200.218 −28.731 

4100 765.729 2002.015 1370.763 2588.132 271.622 2248.400 −28.644 

4200 766.448 2020.476 1386.014 2664.741 268.657 2296.644 −28.562 

4300 767.119 2038.519 1400.979 2741.420 265.428 2344.896 −28.484 

4400 767.747 2056.162 1415.670 2818.164 261.942 2393.294 −28.411 

4500 768.336 2073.422 1430.096 2894.968 258.208 2441.815 −28.343 

4600 768.887 2090.315 1444.265 2971.830 254.190 2490.428 −28.279 

4700 769.406 2106.857 1458.188 3048.745 249.897 2539.047 −28.218 

4800 769.893 2123.061 1471.871 3125.710 245.364 2587.838 −28.161 

4900 770.352 2138.940 1485.323 3202.722 240.536 2636.627 −28.106 

5000 770.785 2154.508 1498.552 3279.779 235.483 2685.656 −28.056 

173
 
3.79. 1,2-Dihydrobenz[j]aceanthrylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Cholanthrene 

C20H14 

254.325 g/mol 

479-23-2 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.80 Å 

8.980 Å 

4.225 Å 

1.537 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-1.8238

-4.1004

-3.5309

-2.4249

-3.7781

-4.3388

-2.1069

-1.2444

-0.1556

-1.5522

0.6901

0.1448

2.5547

1.6448

0.2768

-2.3054

-2.1312

-0.8295

0.1233

1.2516

-1.3370

-1.1763

-0.2373

1.0761

-0.1208

0.0298

0.0045

-0.0137

-0.0203

-0.0089

-0.0068

-0.0036

-0.0027

-0.0055

0.0058

0.0147

C

C

C

C

C

C

C

C

H

H

H

H

1.0364

2.3768

2.1352

2.9645

4.3634

4.9215

4.0976

2.7254

-1.7179

-3.3832

-4.3297

-5.0173

2.2102

2.0485

-0.4014

0.7327

0.5751

-0.6865

-1.8198

-1.6794

3.1655

2.4134

1.9677

1.7286

0.0164

0.0180

0.0060

0.0121

0.0104

0.0028

-0.0035

-0.0021

0.7855

-0.4350

1.0527

-0.5678

H

H

H

H

H

H

H

H

H

H

-1.9848

-4.4518

-5.4288

0.2781

0.5977

3.0503

5.0036

6.0095

4.5487

2.0677

-3.3088

-2.9944

-0.7200

-2.3499

3.2156

2.9133

1.4646

-0.8084

-2.8173

-2.5622

-0.0167

-0.0311

-0.0117

-0.0082

0.0120

0.0230

0.0144

0.0012

-0.0098

-0.0077

174
 
Table 3.79: Table of thermodynamic data as a function of temperature for 1,2­

Dihydrobenz[j]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.555 299.463 299.463 ∞

100 89.272 321.554 659.262 −33.771 323.788 364.046 −190.154 

200 168.401 406.258 511.758 −21.100 311.081 409.334 −106.905 

250 215.639 448.855 494.900 −11.511 304.978 434.604 −90.804 

298.15 262.501 490.843 490.843 0.000 299.463 460.082 −80.603 

300 264.292 492.472 490.848 0.487 299.259 461.078 −80.279 

350 311.663 536.801 494.241 14.896 294.105 488.465 −72.898 

400 355.968 581.350 502.345 31.602 289.572 516.541 −67.452 

450 396.352 625.649 513.589 50.427 285.610 545.154 −63.278 

500 432.630 669.322 526.985 71.168 282.158 574.196 −59.985 

600 493.864 753.826 557.809 117.611 276.537 633.160 −55.120 

700 542.707 833.762 591.578 169.529 272.429 692.947 −51.707 

800 582.202 908.898 626.597 225.841 269.651 753.217 −49.179 

900 614.623 979.404 661.922 285.734 268.025 813.761 −47.228 

1000 641.569 1045.598 697.014 348.584 267.387 874.441 −45.675 

1100 664.181 1107.838 731.561 413.904 267.554 935.151 −44.406 

1200 683.299 1166.471 765.385 481.304 268.388 995.803 −43.345 

1300 699.566 1221.824 798.387 550.469 269.726 1056.371 −42.445 

1400 713.487 1274.190 830.519 621.139 271.448 1116.826 −41.668 

1500 725.463 1323.834 861.767 693.101 273.474 1177.146 −40.991 

1600 735.816 1370.993 892.132 766.178 275.694 1237.318 −40.393 

1700 744.810 1415.878 921.631 840.219 278.037 1297.328 −39.861 

1800 752.658 1458.677 950.287 915.101 280.442 1357.247 −39.385 

1900 759.539 1499.559 978.128 990.719 282.875 1416.992 −38.955 

2000 765.596 1538.676 1005.185 1066.982 285.288 1476.628 −38.565 

2100 770.950 1576.162 1031.488 1143.814 287.619 1536.135 −38.208 

2200 775.702 1612.138 1057.069 1221.152 289.863 1595.536 −37.882 

2300 779.934 1646.714 1081.959 1298.937 292.012 1654.834 −37.582 

2400 783.719 1679.990 1106.188 1377.124 294.011 1714.008 −37.304 

2500 787.113 1712.053 1129.785 1455.668 295.865 1773.186 −37.048 

2600 790.168 1742.984 1152.779 1534.535 297.546 1832.206 −36.809 

2700 792.927 1772.858 1175.194 1613.692 299.055 1891.215 −36.587 

2800 795.424 1801.741 1197.058 1693.112 300.372 1950.194 −36.381 

2900 797.692 1829.694 1218.394 1772.769 301.471 2009.085 −36.187 

3000 799.757 1856.772 1239.224 1852.643 302.386 2067.962 −36.006 

3100 801.643 1883.027 1259.571 1932.715 303.058 2126.757 −35.835 

3200 803.368 1908.506 1279.454 2012.966 303.516 2185.587 −35.675 

3300 804.950 1933.251 1298.893 2093.383 303.745 2244.434 −35.526 

3400 806.404 1957.303 1317.906 2173.952 303.725 2303.217 −35.384 

3500 807.744 1980.699 1336.510 2254.660 303.459 2361.989 −35.250 

3600 808.981 2003.471 1354.722 2335.498 302.961 2420.833 −35.125 

3700 810.125 2025.652 1372.557 2416.454 302.209 2479.714 −35.007 

3800 811.185 2047.271 1390.029 2497.520 301.180 2538.567 −34.894 

3900 812.169 2068.355 1407.153 2578.688 299.907 2597.418 −34.788 

4000 813.083 2088.929 1423.941 2659.951 298.376 2656.405 −34.688 

4100 813.935 2109.016 1440.406 2741.303 296.561 2715.378 −34.594 

4200 814.730 2128.640 1456.560 2822.736 294.481 2774.393 −34.504 

4300 815.473 2147.820 1472.414 2904.247 292.126 2833.393 −34.418 

4400 816.167 2166.575 1487.978 2985.829 289.503 2892.521 −34.338 

4500 816.818 2184.924 1503.262 3067.479 286.622 2951.755 −34.262 

4600 817.428 2202.884 1518.277 3149.191 283.445 3011.058 −34.191 

4700 818.002 2220.470 1533.031 3230.963 279.980 3070.349 −34.122 

4800 818.541 2237.697 1547.532 3312.791 276.267 3129.795 −34.058 

4900 819.048 2254.580 1561.790 3394.670 272.247 3189.221 −33.997 

5000 819.527 2271.132 1575.812 3476.599 267.991 3248.876 −33.940 

175
 
3.80. 9,10[1'

,2']-Benzenoanthracene, 9,10-dihydro
 

Other names: Tribenzobicyclo[2.2.2]octatriene 

Triptycene 

Formula: C20H14 

Mass: 254.325 g/mol 

CAS Number: 477-75-8 

Point Group: D3h 

Length: 10.60 Å 

Width: 9.770 Å 

Breadth: 7.410 Å 

L/B Ratio: 1.085 

Cartesian coordinates:

C 0.5261 -1.2861 0.7047 C 0.8504 1.0985 0.7052 H 1.7918 -4.3799 -1.2399

C 0.5258 -1.2857 -0.7053 C -0.0002 -0.0004 1.3084 H 1.5807 2.0423 -2.5018

C 0.9786 -2.3892 1.4069 C -1.3770 0.1879 -0.7049 H 2.8987 3.7407 1.2397

C 0.9768 -2.3892 -1.4079 C -1.3770 0.1869 0.7051 H -0.0007 -0.0004 -2.4189

C 1.4336 -3.5008 0.6935 C -2.5582 0.3499 -1.4072 H 1.5816 2.0408 2.5025

C 1.4325 -3.5008 -0.6951 C -2.5585 0.3462 1.4076 H 0.0002 0.0005 2.4189

C 2.3163 2.9910 -0.6938 C -3.7486 0.5107 -0.6939 H -2.5589 0.3513 -2.5019

C 1.5803 2.0417 -1.4071 C -3.7488 0.5088 0.6946 H -2.5591 0.3448 2.5024

C 2.3165 2.9904 0.6948 H 2.8981 3.7420 -1.2382 H -4.6895 0.6404 -1.2386

C 0.8504 1.0990 -0.7048 H 0.9799 -2.3896 2.5017 H -4.6902 0.6346 1.2393

C -0.0002 0.0006 -1.3085 H 0.9763 -2.3898 -2.5027

C 1.5809 2.0407 1.4077 H 1.7946 -4.3795 1.2379

176
 
Table 3.80: Table of thermodynamic data as a function of temperature for 9,10[1'

,2']-

Benzenoanthracene, 9,10-dihydro. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −38.401 341.440 341.440 ∞

100 84.990 301.398 629.832 −32.843 366.692 408.965 −213.617 

200 163.142 382.604 486.021 −20.683 353.474 456.458 −119.212 

250 211.345 424.118 469.464 −11.337 347.129 482.940 −100.903 

298.15 259.565 465.463 465.463 0.000 341.440 509.625 −89.282 

300 261.411 467.074 465.468 0.482 341.231 510.668 −88.913 

350 310.163 511.065 468.831 14.782 335.968 539.335 −80.490 

400 355.586 555.490 476.885 31.442 331.389 568.701 −74.263 

450 396.776 599.794 488.084 50.269 327.429 598.607 −69.483 

500 433.583 643.541 501.448 71.046 324.012 628.941 −65.704 

600 495.285 728.270 532.249 117.612 318.515 690.472 −60.110 

700 544.156 808.430 566.035 169.676 314.553 752.803 −56.174 

800 583.498 883.751 601.092 226.127 311.913 815.597 −53.252 

900 615.715 954.398 636.466 286.139 310.407 878.648 −50.994 

1000 642.460 1020.697 671.608 349.088 309.868 941.823 −49.195 

1100 664.897 1083.012 706.205 414.488 310.115 1005.019 −47.723 

1200 683.870 1141.702 740.075 481.952 311.013 1068.151 −46.494 

1300 700.021 1197.096 773.120 551.168 312.402 1131.194 −45.451 

1400 713.849 1249.492 805.292 621.879 314.165 1194.120 −44.552 

1500 725.751 1299.158 836.576 693.874 316.223 1256.909 −43.769 

1600 736.046 1346.334 866.974 766.976 318.468 1319.547 −43.078 

1700 744.993 1391.231 896.503 841.038 320.833 1382.022 −42.463 

1800 752.806 1434.040 925.186 915.937 323.253 1444.406 −41.915 

1900 759.657 1474.929 953.052 991.567 325.700 1506.614 −41.419 

2000 765.691 1514.051 980.131 1067.841 328.123 1568.713 −40.970 

2100 771.027 1551.541 1006.454 1144.682 330.463 1630.682 −40.560 

2200 775.763 1587.521 1032.054 1222.026 332.714 1692.546 −40.185 

2300 779.984 1622.100 1056.962 1299.817 334.868 1754.305 −39.841 

2400 783.758 1655.377 1081.207 1378.008 336.872 1815.940 −39.522 

2500 787.145 1687.441 1104.819 1456.556 338.730 1877.580 −39.229 

2600 790.194 1718.374 1127.826 1535.426 340.413 1939.060 −38.955 

2700 792.946 1748.249 1150.254 1614.585 341.925 2000.531 −38.702 

2800 795.440 1777.132 1172.130 1694.006 343.243 2061.970 −38.466 

2900 797.704 1805.085 1193.476 1773.665 344.344 2123.323 −38.244 

3000 799.766 1832.164 1214.317 1853.540 345.260 2184.660 −38.038 

3100 801.649 1858.419 1234.673 1933.613 345.932 2245.916 −37.843 

3200 803.372 1883.898 1254.565 2013.865 346.391 2307.206 −37.661 

3300 804.952 1908.644 1274.013 2094.282 346.620 2368.514 −37.490 

3400 806.405 1932.696 1293.034 2174.851 346.601 2429.758 −37.328 

3500 807.744 1956.091 1311.645 2255.559 346.334 2490.990 −37.175 

3600 808.980 1978.863 1329.864 2336.396 345.836 2552.296 −37.032 

3700 810.123 2001.044 1347.706 2417.352 345.084 2613.637 −36.897 

3800 811.182 2022.663 1365.185 2498.418 344.055 2674.951 −36.769 

3900 812.165 2043.747 1382.315 2579.586 342.782 2736.263 −36.647 

4000 813.080 2064.321 1399.109 2660.849 341.251 2797.711 −36.534 

4100 813.931 2084.409 1415.579 2742.200 339.435 2859.145 −36.425 

4200 814.726 2104.032 1431.738 2823.633 337.355 2920.620 −36.322 

4300 815.468 2123.212 1447.597 2905.143 334.999 2982.081 −36.224 

4400 816.162 2141.967 1463.166 2986.725 332.376 3043.670 −36.132 

4500 816.813 2160.316 1478.455 3068.374 329.494 3105.365 −36.045 

4600 817.423 2178.275 1493.474 3150.087 326.316 3167.128 −35.963 

4700 817.997 2195.861 1508.232 3231.858 322.852 3228.880 −35.884 

4800 818.536 2213.088 1522.737 3313.685 319.137 3290.787 −35.810 

4900 819.043 2229.971 1536.999 3395.564 315.117 3352.674 −35.739 

5000 819.522 2246.523 1551.025 3477.493 310.860 3414.790 −35.673 

177
 
3.81. 1H-Indeno[2,1,7-cde]pyrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

3H-Indeno[2,1,7-cde]pyrene 

C21H12 

264.320 g/mol 

59004-71-6 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.70 Å 

10.40 Å 

4.595 Å 

1.124 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

3.2976

2.9551

3.9531

3.5809

2.1970

1.5502

1.2115

0.5914

-1.3609

-0.0752

0.9878

1.8480

0.5537

-0.4936

-1.7904

-2.1688

0.1772

-1.2336

1.1486

3.1908

3.5479

2.5666

0.0122

0.0203

0.1110

0.1297

0.0680

-0.0462

-0.0084

-0.1243

0.1548

0.0127

-0.2945

C

C

C

C

C

C

C

C

C

C

H

-0.2035

-0.6083

-1.9768

-2.9349

-0.8095

-1.1882

-2.5567

-3.5275

-3.1456

-1.7730

1.3357

-1.5974

-2.9173

-3.2506

-2.2699

0.8079

-0.5660

-0.9030

0.1349

1.4477

1.8023

2.7329

-0.0453

-0.0631

-0.0639

-0.0292

-0.0358

-0.0336

-0.0037

0.0621

0.1121

0.0680

-1.3405

H

H

H

H

H

H

H

H

H

H

H

1.9424

5.0048

4.3283

1.9325

-2.1396

0.2343

0.1546

-2.2654

-4.0002

-4.5887

-3.8953

2.7738

-0.1924

-2.5883

-3.2374

3.9378

4.5960

-3.7111

-4.3067

-2.5266

-0.1385

2.2440

0.3350

0.1630

0.1922

0.0849

0.3478

0.0885

-0.0675

-0.0857

-0.0186

0.0825

0.1843

178
 
Table 3.81: Table of thermodynamic data as a function of temperature for 1H-Indeno[2,1,7­

cde]pyrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.914 329.793 329.793 ∞

100 86.980 316.140 660.240 −34.410 349.001 379.823 −198.395 

200 172.481 401.352 509.492 −21.628 338.774 414.742 −108.317 

250 221.217 445.045 492.214 −11.792 334.017 434.285 −90.737 

298.15 268.451 488.060 488.060 0.000 329.793 453.990 −79.536 

300 270.240 489.726 488.065 0.498 329.637 454.759 −79.179 

350 317.232 534.950 491.529 15.197 325.751 475.930 −71.027 

400 360.723 580.193 499.787 32.163 322.382 497.612 −64.980 

450 400.064 624.994 511.216 51.200 319.466 519.695 −60.323 

500 435.193 668.999 524.801 72.099 316.934 542.097 −56.631 

600 494.036 753.759 555.963 118.678 312.801 587.539 −51.149 

700 540.529 833.544 589.980 170.495 309.757 633.588 −47.278 

800 577.798 908.242 625.146 226.477 307.681 679.994 −44.398 

900 608.159 978.109 660.526 285.825 306.449 726.604 −42.170 

1000 633.229 1043.523 695.590 347.933 305.950 773.320 −40.393 

1100 654.156 1104.887 730.039 412.333 306.042 820.065 −38.941 

1200 671.774 1162.583 763.704 478.654 306.625 866.764 −37.728 

1300 686.715 1216.960 796.499 546.599 307.564 913.409 −36.700 

1400 699.466 1268.329 828.384 615.924 308.766 959.974 −35.816 

1500 710.410 1316.970 859.349 686.432 310.171 1006.447 −35.047 

1600 719.855 1363.128 889.405 757.956 311.685 1052.815 −34.370 

1700 728.048 1407.020 918.573 830.361 313.254 1099.068 −33.770 

1800 735.189 1448.841 946.880 903.531 314.822 1145.277 −33.234 

1900 741.443 1488.762 974.357 977.369 316.370 1191.359 −32.752 

2000 746.943 1526.936 1001.039 1051.794 317.856 1237.382 −32.316 

2100 751.802 1563.499 1026.958 1126.737 319.223 1283.322 −31.920 

2200 756.111 1598.575 1052.149 1202.136 320.472 1329.201 −31.559 

2300 759.948 1632.271 1076.644 1277.943 321.600 1375.026 −31.227 

2400 763.376 1664.688 1100.475 1354.112 322.553 1420.768 −30.922 

2500 766.450 1695.914 1123.672 1430.606 323.342 1466.561 −30.641 

2600 769.216 1726.030 1146.264 1507.392 323.940 1512.236 −30.381 

2700 771.712 1755.108 1168.278 1584.441 324.350 1557.948 −30.140 

2800 773.972 1783.215 1189.741 1661.727 324.554 1603.665 −29.916 

2900 776.024 1810.411 1210.677 1739.228 324.530 1649.337 −29.707 

3000 777.891 1836.751 1231.109 1816.925 324.311 1695.034 −29.513 

3100 779.596 1862.286 1251.060 1894.801 323.838 1740.683 −29.330 

3200 781.155 1887.062 1270.550 1972.840 323.145 1786.408 −29.160 

3300 782.585 1911.122 1289.599 2051.028 322.217 1832.188 −29.001 

3400 783.899 1934.504 1308.224 2129.353 321.033 1877.933 −28.850 

3500 785.110 1957.245 1326.444 2207.804 319.598 1923.702 −28.709 

3600 786.227 1979.378 1344.275 2286.372 317.927 1969.584 −28.577 

3700 787.261 2000.935 1361.733 2365.047 315.998 2015.528 −28.454 

3800 788.218 2021.942 1378.831 2443.821 313.791 2061.482 −28.336 

3900 789.107 2042.428 1395.585 2522.688 311.337 2107.457 −28.226 

4000 789.933 2062.417 1412.007 2601.641 308.623 2153.606 −28.123 

4100 790.702 2081.932 1428.110 2680.673 305.623 2199.768 −28.025 

4200 791.420 2100.995 1443.905 2759.779 302.359 2246.001 −27.933 

4300 792.090 2119.626 1459.403 2838.955 298.819 2292.245 −27.845 

4400 792.718 2137.843 1474.616 2918.196 295.011 2338.645 −27.763 

4500 793.305 2155.664 1489.553 2997.497 290.945 2385.178 −27.686 

4600 793.856 2173.106 1504.224 3076.856 286.582 2431.811 −27.614 

4700 794.374 2190.184 1518.638 3156.268 281.934 2478.454 −27.544 

4800 794.860 2206.914 1532.803 3235.730 277.036 2525.280 −27.480 

4900 795.319 2223.308 1546.729 3315.239 271.831 2572.107 −27.418 

5000 795.751 2239.380 1560.422 3394.792 266.392 2619.187 −27.362 

179
 
3.82. 1H-Cyclopenta[ghi]perylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H12 

264.320 g/mol 

83899-23-4 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.77 Å 

9.947 Å 

4.180 Å 

1.183 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

0.2765

1.3908

2.7996

3.4742

0.7912

-1.0020

-0.6275

-3.2636

-2.3892

-2.8353

-1.4540

3.1644

2.1202

2.1208

0.9108

0.8738

2.3292

0.9977

1.4997

2.5744

0.1373

-0.1262

0.0004

-0.0022

0.0022

0.0033

-0.0054

-0.0022

-0.0054

0.0028

0.0021

0.0005

-0.0032

C

C

C

C

C

C

C

C

C

C

H

-0.8672

-1.7504

-3.1494

-3.6915

1.4101

2.8162

3.4626

2.7099

1.2918

0.6053

0.3327

-1.4340

-2.4908

-2.2582

-0.9968

-0.3765

-0.3566

-1.6220

-2.7703

-2.7567

-1.5626

3.8177

-0.0023

0.0000

0.0020

0.0026

-0.0030

0.0009

0.0030

0.0022

-0.0000

-0.0023

-0.8879

H

H

H

H

H

H

H

H

H

H

H

0.3341

3.3525

4.5705

-4.3433

-2.7698

-1.3819

-3.8129

-4.7767

4.5569

3.2120

0.7497

3.8114

3.0650

0.9100

1.6889

3.6002

-3.5239

-3.1302

-0.8495

-1.6652

-3.7442

-3.7102

0.8929

0.0054

0.0067

0.0059

0.0047

0.0007

0.0034

0.0047

0.0052

0.0034

0.0004

180
 
Table 3.82: Table of thermodynamic data as a function of temperature for 1HCyclopenta[ghi]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.584 371.497 371.497 ∞

100 78.617 301.860 627.287 −32.543 392.574 424.823 −221.900 

200 162.832 380.755 484.151 −20.679 381.427 461.515 −120.533 

250 211.507 422.282 467.598 −11.329 376.185 482.143 −100.736 

298.15 258.953 463.601 463.601 0.000 371.497 502.987 −88.119 

300 260.755 465.209 463.606 0.481 371.324 503.802 −87.718 

350 308.181 509.001 466.956 14.716 366.974 526.235 −78.535 

400 352.234 553.072 474.966 31.242 363.166 549.245 −71.723 

450 392.199 596.908 486.084 49.871 359.841 572.708 −66.477 

500 427.963 640.117 499.334 70.392 356.932 596.535 −62.318 

600 488.013 723.668 529.820 116.309 352.138 644.929 −56.145 

700 535.550 802.605 563.208 167.578 348.545 694.033 −51.788 

800 573.680 876.697 597.814 223.107 346.015 743.565 −48.549 

900 604.736 946.120 632.699 282.079 344.408 793.352 −46.044 

1000 630.364 1011.204 667.330 343.873 343.596 843.285 −44.048 

1100 651.738 1072.316 701.398 408.010 343.424 893.275 −42.417 

1200 669.716 1129.818 734.728 474.108 343.783 943.241 −41.057 

1300 684.948 1184.041 767.225 541.862 344.532 993.170 −39.905 

1400 697.936 1235.289 798.844 611.023 345.569 1043.033 −38.915 

1500 709.076 1283.832 829.573 681.388 346.832 1092.815 −38.054 

1600 718.682 1329.908 859.416 752.787 348.220 1142.501 −37.298 

1700 727.010 1373.734 888.392 825.081 349.679 1192.080 −36.627 

1800 734.265 1415.499 916.525 898.153 351.150 1241.621 −36.030 

1900 740.615 1455.372 943.844 971.904 352.610 1291.040 −35.492 

2000 746.198 1493.506 970.380 1046.251 354.017 1340.403 −35.007 

2100 751.128 1530.035 996.167 1121.122 355.313 1389.688 −34.566 

2200 755.498 1565.080 1021.236 1196.458 356.498 1438.915 −34.163 

2300 759.389 1598.751 1045.618 1272.206 357.567 1488.091 −33.795 

2400 762.864 1631.145 1069.344 1348.322 358.467 1537.186 −33.455 

2500 765.979 1662.351 1092.444 1424.767 359.207 1586.335 −33.144 

2600 768.782 1692.449 1114.946 1501.507 359.759 1635.367 −32.854 

2700 771.310 1721.511 1136.876 1578.514 360.128 1684.438 −32.587 

2800 773.599 1749.604 1158.260 1655.761 360.293 1733.515 −32.338 

2900 775.676 1776.787 1179.123 1733.227 360.233 1782.549 −32.107 

3000 777.567 1803.116 1199.486 1810.890 359.981 1831.609 −31.890 

3100 779.293 1828.641 1219.372 1888.735 359.477 1880.622 −31.688 

3200 780.871 1853.408 1238.800 1966.744 358.754 1929.711 −31.499 

3300 782.319 1877.459 1257.791 2044.904 357.799 1978.858 −31.322 

3400 783.649 1900.834 1276.362 2123.204 356.589 2027.969 −31.155 

3500 784.874 1923.568 1294.530 2201.631 355.129 2077.106 −30.998 

3600 786.004 1945.694 1312.312 2280.175 353.436 2126.356 −30.852 

3700 787.050 1967.244 1329.723 2358.829 351.485 2175.669 −30.714 

3800 788.019 1988.247 1346.777 2437.583 349.257 2224.992 −30.584 

3900 788.917 2008.728 1363.489 2516.430 346.783 2274.337 −30.461 

4000 789.753 2028.712 1379.871 2595.364 344.051 2323.856 −30.346 

4100 790.531 2048.223 1395.935 2674.379 341.034 2373.389 −30.237 

4200 791.257 2067.281 1411.693 2753.469 337.753 2422.993 −30.134 

4300 791.935 2085.908 1427.157 2832.629 334.197 2472.608 −30.036 

4400 792.569 2104.122 1442.336 2911.854 330.373 2522.381 −29.944 

4500 793.163 2121.940 1457.242 2991.141 326.293 2572.286 −29.858 

4600 793.721 2139.379 1471.882 3070.486 321.917 2622.291 −29.776 

4700 794.244 2156.454 1486.266 3149.884 317.255 2672.307 −29.699 

4800 794.736 2173.181 1500.403 3229.333 312.345 2722.507 −29.626 

4900 795.199 2189.573 1514.301 3308.831 307.128 2772.707 −29.557 

5000 795.636 2205.642 1527.968 3388.373 301.677 2823.160 −29.493 

181
 
3.83. 4H-Benzo[def]cyclopenta[mno]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H12 

264.320 g/mol 

59004-72-7 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.52 Å 

9.654 Å 

4.178 Å 

1.401 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

-1.8548

-0.4368

0.8279

1.9542

4.1322

4.3388

3.2826

-0.5693

-1.2290

-2.2854

-1.9128

2.4402

1.8806

2.3806

1.4619

-0.3598

1.0234

1.9213

0.4556

-2.2476

-1.2827

0.0587

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

-2.7517

-4.0977

-4.5403

-3.6963

2.8359

1.7649

0.4433

0.1041

1.2454

2.5154

-2.0391

1.2060

0.9659

-0.3915

-1.4798

-0.8636

0.0567

-0.4678

-1.8570

-2.7514

-2.2799

3.0681

0.0000

-0.0000

-0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

-0.8896

H

H

H

H

H

H

H

H

H

H

H

-2.0391

1.0331

4.9890

5.3659

3.4798

-1.4884

-4.8344

-5.6227

-4.0963

1.0476

3.3622

3.0681

3.4558

-1.0422

1.4048

2.9993

-3.3120

1.7743

-0.5637

-2.4988

-3.8291

-2.9765

0.8896

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

182
 
Table 3.83: Table of thermodynamic data as a function of temperature for 4HBenzo[def]cyclopenta[mno]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −37.529 356.018 356.018 ∞

100 78.176 308.004 633.010 −32.501 377.137 408.772 −213.516 

200 162.611 386.632 490.004 −20.674 365.953 444.865 −116.185 

250 211.473 428.131 473.452 −11.330 360.705 465.201 −97.196 

298.15 259.027 469.455 469.455 0.000 356.018 485.763 −85.102 

300 260.831 471.062 469.460 0.481 355.845 486.567 −84.717 

350 308.294 514.870 472.811 14.721 351.500 508.707 −75.919 

400 352.342 558.956 480.824 31.253 347.698 531.423 −69.395 

450 392.284 602.804 491.945 49.886 344.378 554.592 −64.374 

500 428.022 646.021 505.199 70.411 341.472 578.124 −60.395 

600 488.032 729.579 535.692 116.332 336.682 625.927 −54.491 

700 535.549 808.516 569.086 167.601 333.090 674.440 −50.326 

800 573.674 882.608 603.695 223.130 330.559 723.380 −47.231 

900 604.731 952.030 638.584 282.101 328.952 772.577 −44.838 

1000 630.364 1017.113 673.218 343.896 328.139 821.919 −42.932 

1100 651.743 1078.226 707.287 408.033 327.968 871.317 −41.375 

1200 669.725 1135.728 740.619 474.131 328.328 920.693 −40.076 

1300 684.961 1189.953 773.117 541.886 329.078 970.031 −38.976 

1400 697.951 1241.202 804.738 611.049 330.116 1019.303 −38.030 

1500 709.093 1289.745 835.469 681.415 331.380 1068.494 −37.207 

1600 718.700 1335.823 865.313 752.816 332.771 1117.588 −36.485 

1700 727.029 1379.650 894.290 825.113 334.231 1166.575 −35.844 

1800 734.284 1421.416 922.423 898.186 335.704 1215.524 −35.273 

1900 740.634 1461.290 949.743 971.939 337.165 1264.352 −34.759 

2000 746.216 1499.425 976.281 1046.287 338.575 1313.123 −34.295 

2100 751.145 1535.955 1002.069 1121.161 339.873 1361.816 −33.873 

2200 755.516 1571.001 1027.138 1196.498 341.059 1410.451 −33.488 

2300 759.405 1604.672 1051.521 1272.248 342.130 1459.035 −33.135 

2400 762.880 1637.067 1075.248 1348.365 343.031 1507.538 −32.810 

2500 765.995 1668.274 1098.349 1424.812 343.773 1556.094 −32.512 

2600 768.796 1698.372 1120.851 1501.554 344.327 1604.534 −32.235 

2700 771.324 1727.435 1142.782 1578.562 344.697 1653.013 −31.979 

2800 773.612 1755.528 1164.167 1655.811 344.864 1701.497 −31.741 

2900 775.689 1782.712 1185.030 1733.277 344.805 1749.939 −31.519 

3000 777.580 1809.041 1205.394 1810.942 344.554 1798.406 −31.312 

3100 779.304 1834.567 1225.280 1888.788 344.051 1846.827 −31.118 

3200 780.882 1859.334 1244.709 1966.798 343.330 1895.324 −30.937 

3300 782.329 1883.385 1263.701 2044.960 342.375 1943.877 −30.768 

3400 783.659 1906.760 1282.272 2123.260 341.166 1992.396 −30.609 

3500 784.884 1929.494 1300.441 2201.688 339.707 2040.940 −30.459 

3600 786.014 1951.621 1318.223 2280.234 338.015 2089.597 −30.319 

3700 787.059 1973.172 1335.634 2358.888 336.065 2138.318 −30.187 

3800 788.027 1994.174 1352.689 2437.643 333.838 2187.048 −30.062 

3900 788.926 2014.655 1369.401 2516.491 331.366 2235.800 −29.945 

4000 789.761 2034.640 1385.783 2595.426 328.634 2284.727 −29.835 

4100 790.539 2054.151 1401.848 2674.441 325.618 2333.667 −29.731 

4200 791.265 2073.210 1417.607 2753.532 322.337 2382.678 −29.632 

4300 791.942 2091.837 1433.071 2832.693 318.782 2431.701 −29.539 

4400 792.576 2110.050 1448.251 2911.919 314.959 2480.880 −29.451 

4500 793.170 2127.869 1463.156 2991.207 310.880 2530.192 −29.369 

4600 793.727 2145.308 1477.796 3070.552 306.504 2579.605 −29.292 

4700 794.250 2162.383 1492.181 3149.951 301.843 2629.028 −29.218 

4800 794.742 2179.110 1506.318 3229.401 296.933 2678.634 −29.149 

4900 795.205 2195.502 1520.217 3308.898 291.717 2728.241 −29.083 

5000 795.642 2211.572 1533.884 3388.441 286.266 2778.102 −29.022 

183
 
3.84. 1H-Cyclopenta[a]triphenylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

196-87-2 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.04 Å 

10.48 Å 

4.470 Å 

1.244 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

4.4205

4.3483

3.1883

2.1817

2.8749

2.2100

0.8275

0.7794

0.1059

-0.0053

-1.4063

-2.1539

-0.4701

1.0067

-1.0204

0.0137

1.2364

2.4374

2.4105

-0.0327

1.2089

-1.2624

-1.2043

-2.3954

-0.3606

-0.1019

-0.3351

-0.0596

0.0504

0.2447

0.2697

0.0557

0.1468

0.0841

-0.0479

-0.0824

C

C

C

C

C

C

C

C

C

H

H

H

-1.5440

-0.1653

0.5835

-2.0865

-1.3481

-2.0345

-3.4060

-4.1363

-3.4829

5.3643

4.9068

4.7730

-3.6246

-3.6844

-2.5237

0.0797

1.2627

2.4917

2.5471

1.3693

0.1540

-0.9800

1.2929

1.5892

0.0631

0.2743

0.2890

-0.0927

0.0642

0.0946

-0.0499

-0.2327

-0.2511

-0.5440

0.8082

-0.9400

H

H

H

H

H

H

H

H

H

H

H

2.9477

2.7629

0.2757

-3.2445

-2.1356

0.3207

1.6609

-1.4639

-3.9238

-5.2230

-4.0541

-2.0706

3.3754

3.3563

-2.3358

-4.5448

-4.6530

-2.6025

3.4224

3.5114

1.4140

-0.7771

-0.5121

0.3522

0.3788

-0.2185

0.0292

0.4305

0.4838

0.2314

-0.0257

-0.3569

-0.3850

184
 
Table 3.84: Table of thermodynamic data as a function of temperature for 1HCyclopenta[a]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.404 386.650 386.650 ∞

100 92.603 327.074 681.495 −35.442 410.295 450.096 −235.101 

200 176.980 415.756 526.592 −22.167 397.866 494.836 −129.235 

250 226.581 460.524 508.883 −12.090 391.955 519.763 −108.596 

298.15 275.559 504.623 504.623 0.000 386.650 544.871 −95.457 

300 277.427 506.333 504.628 0.512 386.454 545.852 −95.039 

350 326.711 552.834 508.188 15.626 381.535 572.818 −85.487 

400 372.609 599.501 516.686 33.126 377.244 600.437 −78.407 

450 414.278 645.836 528.467 52.816 373.519 628.564 −72.960 

500 451.576 691.453 542.492 74.480 370.291 657.095 −68.645 

600 514.235 779.548 574.725 122.894 365.064 714.974 −62.243 

700 563.955 862.695 609.986 176.897 361.267 773.617 −57.727 

800 604.011 940.708 646.503 235.364 358.723 832.702 −54.369 

900 636.815 1013.806 683.297 297.458 357.264 892.037 −51.771 

1000 664.044 1082.353 719.812 362.542 356.737 951.492 −49.700 

1100 686.882 1146.746 755.727 430.121 356.969 1010.970 −48.006 

1200 706.191 1207.363 790.863 499.801 357.832 1070.383 −46.592 

1300 722.626 1264.555 825.122 571.263 359.168 1129.713 −45.392 

1400 736.696 1318.635 858.459 644.247 360.864 1188.930 −44.359 

1500 748.806 1369.885 890.861 718.537 362.844 1248.016 −43.459 

1600 759.281 1418.554 922.333 793.954 364.999 1306.956 −42.667 

1700 768.385 1464.865 952.896 870.348 367.263 1365.739 −41.963 

1800 776.334 1509.015 982.575 947.592 369.572 1424.437 −41.335 

1900 783.306 1551.180 1011.400 1025.582 371.899 1482.966 −40.769 

2000 789.446 1591.518 1039.405 1104.226 374.194 1541.393 −40.256 

2100 794.876 1630.169 1066.623 1183.447 376.394 1599.695 −39.789 

2200 799.697 1667.260 1093.087 1263.181 378.498 1657.899 −39.363 

2300 803.992 1702.904 1118.831 1343.369 380.496 1716.006 −38.971 

2400 807.834 1737.205 1143.886 1423.964 382.334 1773.994 −38.609 

2500 811.281 1770.253 1168.284 1504.923 384.018 1831.997 −38.277 

2600 814.384 1802.134 1192.053 1586.209 385.518 1889.844 −37.967 

2700 817.186 1832.922 1215.222 1667.790 386.837 1947.692 −37.680 

2800 819.724 1862.688 1237.818 1749.637 387.953 2005.516 −37.413 

2900 822.029 1891.494 1259.864 1831.727 388.843 2063.259 −37.163 

3000 824.129 1919.398 1281.386 1914.036 389.539 2120.995 −36.929 

3100 826.045 1946.453 1302.406 1996.546 389.981 2178.654 −36.709 

3200 827.799 1972.707 1322.944 2079.240 390.201 2236.358 −36.504 

3300 829.408 1998.205 1343.022 2162.101 390.182 2294.089 −36.312 

3400 830.888 2022.987 1362.659 2245.117 389.905 2351.759 −36.130 

3500 832.251 2047.093 1381.871 2328.275 389.371 2409.426 −35.958 

3600 833.509 2070.556 1400.677 2411.564 388.597 2467.177 −35.797 

3700 834.673 2093.409 1419.092 2494.974 387.559 2524.971 −35.645 

3800 835.752 2115.683 1437.131 2578.496 386.234 2582.745 −35.502 

3900 836.753 2137.405 1454.810 2662.122 384.656 2640.521 −35.365 

4000 837.684 2158.602 1472.141 2745.844 382.810 2698.448 −35.237 

4100 838.551 2179.297 1489.137 2829.656 380.669 2756.365 −35.116 

4200 839.360 2199.514 1505.811 2913.552 378.255 2814.332 −35.001 

4300 840.116 2219.273 1522.174 2997.527 375.556 2872.289 −34.891 

4400 840.823 2238.595 1538.238 3081.574 372.579 2930.385 −34.787 

4500 841.486 2257.499 1554.012 3165.690 369.335 2988.598 −34.690 

4600 842.107 2276.000 1569.507 3249.870 365.784 3046.887 −34.598 

4700 842.691 2294.117 1584.732 3334.110 361.936 3105.170 −34.509 

4800 843.240 2311.865 1599.697 3418.407 357.830 3163.619 −34.426 

4900 843.757 2329.257 1614.409 3502.757 353.406 3222.052 −34.347 

5000 844.244 2346.308 1628.877 3587.157 348.738 3280.728 −34.273 

185
 
3.85. 1H-Benzo[a]cyclopent[h]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

240-44-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.96 Å 

8.709 Å 

4.177 Å 

1.718 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

3.1756

2.5924

3.4263

4.8237

5.3761

4.5475

2.8455

1.5071

0.6105

1.1488

-0.7634

-1.6352

1.5943

0.3137

-0.8175

-0.6529

0.6119

1.7412

-2.1381

-2.3084

-1.1764

0.1421

-1.3630

-0.2599

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-1.1053

0.2905

-3.0471

-3.8725

-3.3409

-1.9830

-5.2659

-5.2934

-3.8952

-3.7064

-3.7064

-6.1124

1.0578

1.2317

-0.3936

0.7231

2.0327

2.1871

0.2798

-1.0721

-1.6313

-2.2606

-2.2606

0.9642

-0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.8893

0.8893

-0.0000

H

H

H

H

H

H

H

H

H

H

H

-6.1709

-1.5379

-4.0188

-1.1862

0.7168

1.0651

3.5254

5.4689

6.4636

4.9938

2.5124

-1.7153

3.1887

2.8918

-2.3754

2.2481

-3.3115

-2.9979

-1.5388

0.7384

2.7409

2.4730

0.0000

-0.0000

-0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

186
 
Table 3.85: Table of thermodynamic data as a function of temperature for 1HBenzo[a]cyclopent[h]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.475 371.086 371.086 ∞

100 92.578 328.145 683.330 −35.518 394.655 434.349 −226.876 

200 177.386 416.864 528.042 −22.236 382.234 478.982 −125.095 

250 227.318 461.761 510.277 −12.129 376.352 503.851 −105.272 

298.15 276.420 506.003 506.003 0.000 371.086 528.896 −92.659 

300 278.290 507.719 506.008 0.513 370.893 529.875 −92.257 

350 327.542 554.351 509.579 15.671 366.016 556.768 −83.091 

400 373.336 601.123 518.100 33.209 361.764 584.309 −76.301 

450 414.886 647.537 529.908 52.933 358.072 612.352 −71.079 

500 452.079 693.212 543.962 74.625 354.872 640.797 −66.942 

600 514.607 781.386 576.250 123.081 349.688 698.496 −60.808 

700 564.286 864.586 611.559 177.119 345.926 756.951 −56.483 

800 604.347 942.643 648.119 235.619 343.415 815.846 −53.268 

900 637.174 1015.782 684.951 297.748 341.990 874.984 −50.782 

1000 664.426 1084.369 721.500 362.869 341.500 934.240 −48.799 

1100 687.280 1148.798 757.447 430.487 341.771 993.514 −47.177 

1200 706.596 1209.450 792.611 500.207 342.674 1052.721 −45.823 

1300 723.031 1266.675 826.898 571.710 344.051 1111.841 −44.673 

1400 737.094 1320.785 860.261 644.734 345.787 1170.844 −43.684 

1500 749.193 1372.062 892.687 719.063 347.807 1229.714 −42.822 

1600 759.654 1420.756 924.182 794.518 350.000 1288.435 −42.062 

1700 768.743 1467.089 954.766 870.948 352.300 1346.996 −41.387 

1800 776.675 1511.258 984.465 948.228 354.645 1405.471 −40.785 

1900 783.630 1553.441 1013.309 1026.251 357.004 1463.774 −40.241 

2000 789.754 1593.795 1041.332 1104.926 359.331 1521.974 −39.749 

2100 795.167 1632.461 1068.567 1184.178 361.561 1580.048 −39.301 

2200 799.972 1669.565 1095.047 1263.940 363.693 1638.022 −38.891 

2300 804.253 1705.222 1120.807 1344.155 365.718 1695.898 −38.514 

2400 808.080 1739.533 1145.877 1424.775 367.582 1753.654 −38.166 

2500 811.514 1772.591 1170.288 1505.758 369.289 1811.424 −37.847 

2600 814.605 1804.481 1194.070 1587.066 370.812 1869.037 −37.549 

2700 817.395 1835.277 1217.252 1668.669 372.152 1926.649 −37.273 

2800 819.922 1865.050 1239.859 1750.537 373.289 1984.237 −37.016 

2900 822.217 1893.863 1261.917 1832.645 374.198 2041.744 −36.775 

3000 824.307 1921.773 1283.449 1914.973 374.913 2099.242 −36.550 

3100 826.214 1948.834 1304.479 1997.501 375.372 2156.663 −36.339 

3200 827.960 1975.093 1325.027 2080.211 375.608 2214.129 −36.141 

3300 829.561 2000.596 1345.114 2163.088 375.605 2271.621 −35.956 

3400 831.033 2025.383 1364.760 2246.119 375.343 2329.052 −35.781 

3500 832.389 2049.492 1383.981 2329.291 374.823 2386.479 −35.616 

3600 833.641 2072.959 1402.794 2412.593 374.062 2443.990 −35.461 

3700 834.799 2095.816 1421.217 2496.016 373.037 2501.544 −35.315 

3800 835.872 2118.093 1439.264 2579.550 371.724 2559.077 −35.176 

3900 836.868 2139.818 1456.950 2663.188 370.158 2616.612 −35.045 

4000 837.794 2161.018 1474.287 2746.921 368.324 2674.297 −34.922 

4100 838.657 2181.716 1491.290 2830.744 366.194 2731.973 −34.805 

4200 839.461 2201.935 1507.971 2914.651 363.790 2789.697 −34.694 

4300 840.213 2221.697 1524.340 2998.635 361.100 2847.412 −34.588 

4400 840.916 2241.021 1540.409 3082.692 358.133 2905.266 −34.489 

4500 841.575 2259.926 1556.189 3166.817 354.898 2963.236 −34.396 

4600 842.193 2278.430 1571.690 3251.005 351.356 3021.282 −34.307 

4700 842.774 2296.549 1586.920 3335.254 347.517 3079.322 −34.222 

4800 843.320 2314.298 1601.890 3419.559 343.418 3137.528 −34.143 

4900 843.834 2331.692 1616.607 3503.917 339.002 3195.718 −34.066 

5000 844.318 2348.745 1631.080 3588.325 334.342 3254.150 −33.995 

187
 
3.86. 9H-Benzo[a]cyclopent[i]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

226-78-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.61 Å 

8.918 Å 

4.175 Å 

1.751 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

5.8046

5.2768

4.8024

3.5166

3.7890

2.7827

2.2427

1.1612

1.4288

0.3563

-0.1714

-1.2280

-0.7033

0.7074

-1.6055

-0.9039

0.5119

1.4227

-1.3806

-0.4421

0.9515

1.8593

-0.8875

0.0125

0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-0.9569

-2.0562

-3.3362

-2.6096

-3.6482

-4.9868

-5.2811

-4.2476

-2.9311

6.8733

5.6194

5.6194

1.4088

2.3445

1.9166

-0.4382

0.5084

0.0736

-1.2746

-2.2204

-1.8084

-0.9111

1.2691

1.2691

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.8884

-0.8884

H

H

H

H

H

H

H

H

H

H

H

4.8860

2.9783

2.0292

0.5649

-0.3896

-1.8185

-4.1704

-5.7926

-6.3228

-4.4901

-2.1085

-2.6912

2.5001

-2.4546

2.9365

-1.9678

3.4146

2.6276

0.8164

-1.6113

-3.2880

-2.5399

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

188
 
Table 3.86: Table of thermodynamic data as a function of temperature for 9HBenzo[a]cyclopent[i]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.137 366.625 366.625 ∞

100 91.235 325.084 678.143 −35.306 390.406 430.405 −224.816 

200 176.341 413.018 523.692 −22.135 377.873 475.391 −124.157 

250 226.286 457.683 506.004 −12.080 371.939 500.457 −104.563 

298.15 275.419 501.746 501.746 0.000 366.625 525.704 −92.099 

300 277.290 503.456 501.751 0.511 366.429 526.690 −91.703 

350 326.581 549.937 505.310 15.620 361.503 553.800 −82.648 

400 372.415 596.582 513.805 33.111 357.204 581.565 −75.943 

450 414.009 642.891 525.580 52.790 353.468 609.838 −70.787 

500 451.250 688.476 539.598 74.439 350.225 638.517 −66.704 

600 513.883 776.508 571.811 122.818 344.963 696.697 −60.652 

700 563.668 859.605 607.050 176.788 341.134 755.646 −56.386 

800 603.827 937.586 643.546 235.232 338.566 815.043 −53.216 

900 636.739 1010.668 680.321 297.313 337.094 874.690 −50.765 

1000 664.063 1079.213 716.819 362.394 336.564 934.460 −48.810 

1100 686.975 1143.611 752.721 429.979 336.801 994.251 −47.212 

1200 706.339 1204.239 787.846 499.671 337.677 1053.977 −45.877 

1300 722.813 1261.444 822.098 571.150 339.030 1113.619 −44.745 

1400 736.908 1315.539 855.429 644.154 340.746 1173.146 −43.770 

1500 749.033 1366.804 887.827 718.466 342.748 1232.541 −42.920 

1600 759.515 1415.489 919.297 793.906 344.926 1291.789 −42.172 

1700 768.621 1461.814 949.858 870.324 347.213 1350.877 −41.507 

1800 776.569 1505.977 979.537 947.592 349.547 1409.880 −40.913 

1900 783.536 1548.154 1008.362 1025.605 351.896 1468.712 −40.377 

2000 789.670 1588.504 1036.368 1104.271 354.214 1527.441 −39.892 

2100 795.092 1627.166 1063.587 1183.515 356.437 1586.044 −39.450 

2200 799.904 1664.267 1090.053 1263.269 358.561 1644.548 −39.046 

2300 804.192 1699.920 1115.799 1343.478 360.580 1702.954 −38.674 

2400 808.025 1734.229 1140.857 1424.093 362.437 1761.239 −38.332 

2500 811.463 1767.285 1165.257 1505.070 364.140 1819.540 −38.016 

2600 814.558 1799.172 1189.029 1586.374 365.658 1877.684 −37.722 

2700 817.353 1829.967 1212.200 1667.972 366.993 1935.827 −37.450 

2800 819.883 1859.739 1234.798 1749.836 368.126 1993.946 −37.197 

2900 822.181 1888.551 1256.847 1831.941 369.031 2051.984 −36.959 

3000 824.273 1916.460 1278.371 1914.265 369.743 2110.014 −36.738 

3100 826.183 1943.519 1299.393 1996.789 370.199 2167.966 −36.529 

3200 827.931 1969.777 1319.935 2079.496 370.432 2225.964 −36.334 

3300 829.534 1995.279 1340.015 2162.370 370.426 2283.987 −36.152 

3400 831.008 2020.065 1359.654 2245.399 370.161 2341.950 −35.979 

3500 832.366 2044.174 1378.869 2328.568 369.639 2399.909 −35.816 

3600 833.619 2067.640 1397.677 2411.868 368.876 2457.952 −35.663 

3700 834.778 2090.496 1416.094 2495.289 367.848 2516.037 −35.519 

3800 835.852 2112.773 1434.136 2578.821 366.534 2574.102 −35.383 

3900 836.849 2134.498 1451.817 2662.457 364.965 2632.169 −35.253 

4000 837.776 2155.697 1469.150 2746.188 363.129 2690.386 −35.132 

4100 838.640 2176.394 1486.148 2830.010 360.997 2748.594 −35.017 

4200 839.445 2196.613 1502.824 2913.914 358.592 2806.851 −34.908 

4300 840.198 2216.375 1519.189 2997.897 355.901 2865.098 −34.803 

4400 840.902 2235.699 1535.255 3081.952 352.932 2923.484 −34.705 

4500 841.561 2254.604 1551.031 3166.076 349.696 2981.986 −34.613 

4600 842.180 2273.107 1566.528 3250.263 346.152 3040.565 −34.526 

4700 842.761 2291.225 1581.755 3334.511 342.311 3099.137 −34.442 

4800 843.307 2308.974 1596.721 3418.814 338.212 3157.875 −34.364 

4900 843.822 2326.368 1611.435 3503.171 333.795 3216.597 −34.289 

5000 844.307 2343.420 1625.905 3587.578 329.133 3275.562 −34.219 

189
 
3.87. 9H-Indeno[2,1-c]phenanthrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

192-87-0 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.36 Å 

10.16 Å 

5.339 Å 

1.216 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-2.9047

-3.0061

-1.7201

-1.6096

-2.7634

-4.0131

-4.1468

-0.7256

-1.4355

-0.8083

0.5429

0.6840

1.6205

0.1580

-0.3805

-1.6807

-2.4564

-1.9406

-0.6144

0.6874

1.8822

3.1261

3.1747

0.7176

0.4637

0.1550

-0.1006

-0.5727

-0.6942

-0.3726

0.0416

0.0854

0.3035

0.3075

0.0299

0.0195

C

C

C

C

C

C

C

C

C

H

H

H

1.2870

2.6762

3.4386

1.5618

2.9106

3.7648

3.3102

2.0023

1.1483

-3.5149

-3.2476

-0.6379

1.9893

2.0821

0.9725

-0.4310

-0.3115

-1.4321

-2.6260

-2.7171

-1.6390

2.2289

1.8565

-2.0941

-0.1348

-0.4987

-0.6216

0.1370

-0.2507

-0.1912

0.3222

0.8205

0.7359

-0.2291

1.4883

-0.8681

H

H

H

H

H

H

H

H

H

H

H

-2.6794

-4.9031

-5.1326

-1.3863

1.0521

3.0914

4.4807

4.7985

3.9700

1.6650

0.1412

-3.4874

-2.5717

-0.1908

4.0377

4.1415

3.0767

1.0318

-1.3355

-3.4984

-3.6495

-1.7039

-1.0540

-0.4625

0.2569

0.4872

-0.0563

-0.6995

-0.9553

-0.5424

0.3669

1.2850

1.1684

190
 
Table 3.87: Table of thermodynamic data as a function of temperature for 9H-Indeno[2,1­

c]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.912 356.707 356.707 ∞

100 90.923 322.949 673.981 −35.103 380.691 420.904 −219.853 

200 175.237 410.351 520.417 −22.013 368.077 466.128 −121.738 

250 225.025 454.751 502.824 −12.018 362.084 491.335 −102.657 

298.15 274.127 498.587 498.587 0.000 356.707 516.728 −90.527 

300 275.999 500.289 498.592 0.509 356.509 517.720 −90.141 

350 325.384 546.577 502.135 15.555 351.521 544.994 −81.334 

400 371.378 593.073 510.597 32.990 347.166 572.931 −74.816 

450 413.150 639.269 522.332 52.622 343.382 601.382 −69.805 

500 450.557 684.773 536.308 74.232 340.101 630.245 −65.840 

600 513.446 772.702 568.443 122.555 334.783 688.801 −59.964 

700 563.389 855.744 603.615 176.490 330.919 748.133 −55.825 

800 603.640 933.695 640.056 234.911 328.328 807.917 −52.751 

900 636.603 1006.759 676.785 296.976 326.840 867.955 −50.374 

1000 663.956 1075.291 713.245 362.045 326.298 928.116 −48.479 

1100 686.885 1139.679 749.115 429.620 326.526 988.300 −46.929 

1200 706.261 1200.300 784.213 499.304 327.393 1048.420 −45.636 

1300 722.741 1257.499 818.441 570.776 328.739 1108.456 −44.537 

1400 736.842 1311.589 851.751 643.773 330.448 1168.378 −43.592 

1500 748.971 1362.850 884.131 718.079 332.443 1228.168 −42.768 

1600 759.458 1411.530 915.585 793.513 334.615 1287.811 −42.042 

1700 768.567 1457.852 946.132 869.925 336.897 1347.295 −41.396 

1800 776.518 1502.012 975.797 947.188 339.225 1406.695 −40.820 

1900 783.488 1544.187 1004.611 1025.196 341.570 1465.923 −40.300 

2000 789.625 1584.534 1032.605 1103.858 343.883 1525.049 −39.829 

2100 795.050 1623.194 1059.815 1183.097 346.101 1584.049 −39.400 

2200 799.864 1660.293 1086.272 1262.847 348.222 1642.950 −39.008 

2300 804.154 1695.945 1112.009 1343.052 350.237 1701.754 −38.647 

2400 807.989 1730.252 1137.059 1423.663 352.090 1760.437 −38.314 

2500 811.429 1763.307 1161.452 1504.637 353.789 1819.135 −38.008 

2600 814.526 1795.193 1185.217 1585.937 355.304 1877.677 −37.722 

2700 817.322 1825.987 1208.382 1667.532 356.636 1936.218 −37.458 

2800 819.854 1855.757 1230.974 1749.393 357.766 1994.735 −37.211 

2900 822.154 1884.568 1253.018 1831.495 358.669 2053.171 −36.981 

3000 824.247 1912.476 1274.537 1913.817 359.377 2111.600 −36.765 

3100 826.158 1939.534 1295.554 1996.338 359.831 2169.951 −36.563 

3200 827.908 1965.792 1316.091 2079.043 360.061 2228.347 −36.373 

3300 829.512 1991.293 1336.167 2161.915 360.054 2286.769 −36.196 

3400 830.987 2016.078 1355.802 2244.941 359.787 2345.130 −36.028 

3500 832.345 2040.187 1375.013 2328.109 359.262 2403.487 −35.869 

3600 833.600 2063.652 1393.817 2411.407 358.497 2461.929 −35.721 

3700 834.760 2086.508 1412.231 2494.825 357.468 2520.413 −35.581 

3800 835.835 2108.784 1430.269 2578.356 356.151 2578.877 −35.448 

3900 836.833 2130.508 1447.947 2661.990 354.581 2637.343 −35.323 

4000 837.760 2151.707 1465.277 2745.720 352.743 2695.959 −35.205 

4100 838.625 2172.404 1482.273 2829.540 350.610 2754.566 −35.093 

4200 839.431 2192.623 1498.946 2913.443 348.203 2813.222 −34.987 

4300 840.184 2212.384 1515.309 2997.424 345.511 2871.868 −34.886 

4400 840.888 2231.708 1531.372 3081.478 342.541 2930.653 −34.791 

4500 841.548 2250.612 1547.145 3165.600 339.303 2989.554 −34.701 

4600 842.167 2269.115 1562.640 3249.786 335.758 3048.532 −34.616 

4700 842.749 2287.234 1577.865 3334.033 331.916 3107.503 −34.535 

4800 843.296 2304.982 1592.829 3418.335 327.815 3166.641 −34.459 

4900 843.811 2322.376 1607.541 3502.691 323.397 3225.762 −34.386 

5000 844.296 2339.428 1622.008 3587.096 318.735 3285.126 −34.319 

191
 
3.88. 1H-Indeno[1,2-l]phenanthrene
 

Other names: 1H-Dibenzo[a,c]fluorene 

1,2,3,4-Dibenzofluorene 

Formula: C21H14 

Mass: 266.336 g/mol 

CAS Number: 201-65-0 

Point Group: Cs 

Length: 13.36 Å 

Width: 10.45 Å 

Breadth: 4.178 Å 

L/B Ratio: 1.279 

Cartesian coordinates:

C -1.6694 1.7991 0.0000 C 3.5321 2.6493 -0.0000 H -5.9037 -0.3331 0.0000

C -2.0317 -0.5620 0.0000 C 2.4271 3.5172 0.0000 H -4.7819 -2.5394 -0.0000

C -2.6839 0.6961 0.0000 C 1.1501 3.0069 0.0000 H -2.3079 -2.7125 -0.0000

C -4.0631 0.7922 0.0000 C 1.8311 -0.6980 0.0000 H 4.2056 0.6026 0.0000

C -4.8102 -0.3865 0.0000 C 0.5242 -1.2334 0.0000 H 4.5445 3.0660 -0.0000

C -4.1788 -1.6254 -0.0000 C 0.3601 -2.6354 0.0000 H 2.5911 4.5996 0.0000

C -2.7875 -1.7253 -0.0000 C 1.4494 -3.4755 0.0000 H 0.2814 3.6754 0.0000

C -0.3698 1.0439 0.0000 C 2.7486 -2.9449 0.0000 H -0.6529 -3.0596 0.0000

C -0.5826 -0.3208 0.0000 C 2.9328 -1.5822 0.0000 H 1.3095 -4.5614 0.0000

C 0.9398 1.6105 0.0000 H -1.7668 2.4497 0.8893 H 3.6101 -3.6204 0.0000

C 2.0429 0.7349 0.0000 H -1.7668 2.4497 -0.8893 H 3.9482 -1.1570 0.0000

C 3.3434 1.2868 0.0000 H -4.5561 1.7690 0.0000

192
 
Table 3.88: Table of thermodynamic data as a function of temperature for 1H-Indeno[1,2­

l]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.567 334.212 334.212 ∞

100 93.794 335.449 689.371 −35.392 357.906 396.870 −207.299 

200 176.632 424.434 534.846 −22.082 345.512 440.747 −115.109 

250 225.687 469.063 517.210 −12.037 339.570 465.243 −97.205 

298.15 274.265 512.969 512.969 0.000 334.212 489.945 −85.835 

300 276.121 514.671 512.974 0.509 334.014 490.910 −85.473 

350 325.139 560.949 516.517 15.551 329.022 517.465 −77.226 

400 370.900 607.395 524.974 32.968 324.648 544.684 −71.127 

450 412.530 653.526 536.700 52.572 320.837 572.421 −66.444 

500 449.855 698.960 550.661 74.149 317.522 600.572 −62.740 

600 512.679 786.754 582.757 122.398 312.130 657.717 −57.258 

700 562.619 869.677 617.883 176.256 308.189 715.650 −53.401 

800 602.889 947.526 654.275 234.601 305.521 774.046 −50.539 

900 635.882 1020.503 690.957 296.592 303.960 832.705 −48.328 

1000 663.270 1088.961 727.370 361.591 303.347 891.496 −46.566 

1100 686.237 1153.286 763.196 429.099 303.509 950.316 −45.126 

1200 705.651 1213.852 798.252 498.720 304.313 1009.078 −43.923 

1300 722.171 1271.004 832.440 570.133 305.599 1067.761 −42.902 

1400 736.309 1325.053 865.714 643.075 307.253 1126.335 −42.023 

1500 748.475 1376.278 898.059 717.329 309.198 1184.780 −41.257 

1600 758.995 1424.928 929.481 792.715 311.322 1243.082 −40.582 

1700 768.137 1471.222 959.997 869.082 313.559 1301.228 −39.981 

1800 776.118 1515.359 989.634 946.304 315.845 1359.292 −39.445 

1900 783.115 1557.513 1018.422 1024.273 318.152 1417.186 −38.960 

2000 789.277 1597.841 1046.392 1102.899 320.429 1474.980 −38.522 

2100 794.725 1636.485 1073.578 1182.105 322.613 1532.651 −38.122 

2200 799.561 1673.569 1100.013 1261.824 324.702 1590.224 −37.756 

2300 803.870 1709.208 1125.730 1341.999 326.688 1647.700 −37.420 

2400 807.723 1743.503 1150.760 1422.582 328.514 1705.058 −37.109 

2500 811.180 1776.547 1175.135 1503.531 330.187 1762.432 −36.823 

2600 814.292 1808.424 1198.883 1584.807 331.678 1819.650 −36.556 

2700 817.102 1839.209 1222.032 1666.379 332.988 1876.869 −36.309 

2800 819.647 1868.972 1244.608 1748.219 334.096 1934.063 −36.080 

2900 821.958 1897.776 1266.637 1830.301 334.978 1991.178 −35.864 

3000 824.063 1925.677 1288.143 1912.603 335.668 2048.286 −35.663 

3100 825.984 1952.730 1309.147 1995.107 336.104 2105.317 −35.474 

3200 827.743 1978.982 1329.671 2077.795 336.318 2162.394 −35.297 

3300 829.355 2004.478 1349.735 2160.651 336.294 2219.498 −35.131 

3400 830.838 2029.259 1369.359 2243.662 336.011 2276.540 −34.974 

3500 832.204 2053.363 1388.559 2326.815 335.472 2333.580 −34.826 

3600 833.466 2076.825 1407.353 2410.099 334.694 2390.704 −34.688 

3700 834.632 2099.677 1425.757 2493.505 333.651 2447.871 −34.557 

3800 835.713 2121.950 1443.786 2577.023 332.322 2505.018 −34.433 

3900 836.717 2143.671 1461.454 2660.645 330.740 2562.168 −34.316 

4000 837.650 2164.867 1478.776 2744.364 328.891 2619.468 −34.206 

4100 838.519 2185.561 1495.763 2828.172 326.747 2676.759 −34.102 

4200 839.329 2205.777 1512.429 2912.065 324.330 2734.099 −34.003 

4300 840.087 2225.536 1528.784 2996.037 321.627 2791.430 −33.908 

4400 840.795 2244.858 1544.839 3080.081 318.648 2848.900 −33.820 

4500 841.459 2263.760 1560.606 3164.194 315.401 2906.486 −33.737 

4600 842.082 2282.261 1576.094 3248.371 311.847 2964.150 −33.658 

4700 842.667 2300.378 1591.312 3332.609 307.997 3021.806 −33.583 

4800 843.217 2318.125 1606.270 3416.904 303.888 3079.629 −33.513 

4900 843.735 2335.517 1620.975 3501.252 299.462 3137.437 −33.445 

5000 844.223 2352.567 1635.437 3585.650 294.792 3195.486 −33.382 

193
 
3.89. 7H-Dibenzo[c,g]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

194-58-1 

C2 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.67 Å 

9.700 Å 

5.021 Å 

1.306 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

0.0000

1.1543

0.7380

3.4423

2.4934

3.0854

1.7357

1.4791

2.4829

3.8124

4.1074

-0.7380

-2.9379

-1.9964

-0.6658

-1.3767

-2.3633

-0.0240

0.3447

1.6784

2.6037

2.2514

0.9637

-0.6658

0.0000

0.1433

0.0295

0.3956

0.3486

0.1484

-0.0837

-0.4992

-0.5884

-0.2665

0.0856

-0.0295

C

C

C

C

C

C

C

C

C

H

H

H

-1.1543

-2.4934

-3.4423

-1.7357

-3.0854

-4.1074

-3.8124

-2.4829

-1.4791

0.1216

-0.1216

4.4926

-1.9964

-2.3633

-1.3767

0.3447

-0.0240

0.9637

2.2514

2.6037

1.6784

-3.5959

-3.5959

-1.6212

-0.1433

-0.3486

-0.3956

0.0837

-0.1484

-0.0856

0.2665

0.5884

0.4992

-0.8805

0.8805

0.5910

H

H

H

H

H

H

H

H

H

H

H

2.7554

0.4520

2.2663

4.5970

5.1385

-2.7554

-4.4926

-5.1385

-4.5970

-2.2663

-0.4520

-3.4184

1.9602

3.6259

3.0130

0.6695

-3.4184

-1.6212

0.6695

3.0130

3.6259

1.9602

0.4745

-0.7670

-0.9160

-0.3169

0.3131

-0.4745

-0.5910

-0.3131

0.3169

0.9160

0.7671

194
 
Table 3.89: Table of thermodynamic data as a function of temperature for 7H-Dibenzo[c,g]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.917 364.151 364.151 ∞

100 90.726 316.959 668.268 −35.131 388.107 428.919 −224.040 

200 175.441 404.366 514.555 −22.038 375.496 474.744 −123.988 

250 225.286 448.819 496.942 −12.031 369.515 500.248 −104.519 

298.15 274.379 492.701 492.701 0.000 364.151 525.926 −92.138 

300 276.250 494.405 492.707 0.509 363.953 526.929 −91.745 

350 325.598 540.729 496.253 15.567 358.976 554.496 −82.752 

400 371.554 587.251 504.720 33.012 354.631 582.724 −76.094 

450 413.293 633.466 516.463 52.652 350.855 611.467 −70.976 

500 450.674 678.983 530.446 74.269 347.580 640.619 −66.924 

600 513.528 766.931 562.595 122.602 342.272 699.753 −60.918 

700 563.449 849.984 597.779 176.543 338.415 759.662 −56.685 

800 603.685 927.941 634.229 234.970 335.829 820.022 −53.541 

900 636.638 1001.010 670.967 297.039 334.345 880.634 −51.110 

1000 663.983 1069.545 707.434 362.111 333.806 941.370 −49.171 

1100 686.907 1133.936 743.310 429.688 334.037 1002.129 −47.586 

1200 706.278 1194.558 778.413 499.374 334.906 1062.823 −46.263 

1300 722.755 1251.759 812.645 570.847 336.253 1123.433 −45.139 

1400 736.853 1305.850 845.960 643.846 337.963 1183.929 −44.172 

1500 748.980 1357.111 878.343 718.153 339.960 1244.293 −43.329 

1600 759.465 1405.792 909.800 793.587 342.133 1304.510 −42.587 

1700 768.573 1452.114 940.350 870.000 344.415 1364.568 −41.927 

1800 776.523 1496.275 970.017 947.263 346.744 1424.541 −41.338 

1900 783.492 1538.450 998.833 1025.272 349.089 1484.343 −40.807 

2000 789.628 1578.797 1026.830 1103.934 351.403 1544.043 −40.325 

2100 795.052 1617.457 1054.041 1183.174 353.621 1603.617 −39.887 

2200 799.867 1654.556 1080.500 1262.924 355.742 1663.091 −39.486 

2300 804.156 1690.208 1106.239 1343.129 357.757 1722.469 −39.118 

2400 807.991 1724.515 1131.290 1423.740 359.611 1781.726 −38.777 

2500 811.431 1757.570 1155.684 1504.714 361.310 1840.998 −38.465 

2600 814.528 1789.456 1179.450 1586.015 362.824 1900.113 −38.173 

2700 817.323 1820.250 1202.617 1667.610 364.157 1959.228 −37.903 

2800 819.855 1850.021 1225.210 1749.471 365.287 2018.319 −37.651 

2900 822.154 1878.831 1247.254 1831.573 366.190 2077.328 −37.416 

3000 824.248 1906.739 1268.774 1913.895 366.898 2136.330 −37.196 

3100 826.159 1933.798 1289.793 1996.417 367.352 2195.255 −36.989 

3200 827.908 1960.055 1310.330 2079.121 367.583 2254.225 −36.796 

3300 829.512 1985.556 1330.407 2161.993 367.575 2313.220 −36.614 

3400 830.987 2010.342 1350.042 2245.019 367.308 2372.155 −36.443 

3500 832.346 2034.450 1369.254 2328.187 366.784 2431.086 −36.281 

3600 833.600 2057.916 1388.059 2411.485 366.019 2490.102 −36.130 

3700 834.760 2080.772 1406.473 2494.904 364.989 2549.160 −35.987 

3800 835.835 2103.048 1424.512 2578.434 363.673 2608.197 −35.851 

3900 836.833 2124.772 1442.190 2662.068 362.103 2667.237 −35.723 

4000 837.761 2145.971 1459.521 2745.799 360.265 2726.426 −35.603 

4100 838.625 2166.668 1476.517 2829.618 358.132 2785.607 −35.488 

4200 839.431 2186.886 1493.191 2913.522 355.725 2844.836 −35.380 

4300 840.184 2206.648 1509.554 2997.503 353.032 2904.056 −35.277 

4400 840.888 2225.971 1525.617 3081.557 350.062 2963.415 −35.179 

4500 841.548 2244.876 1541.392 3165.679 346.824 3022.890 −35.088 

4600 842.168 2263.379 1556.887 3249.865 343.280 3082.441 −35.002 

4700 842.749 2281.497 1572.112 3334.111 339.438 3141.986 −34.919 

4800 843.296 2299.246 1587.076 3418.414 335.337 3201.697 −34.841 

4900 843.811 2316.639 1601.788 3502.769 330.919 3261.392 −34.766 

5000 844.296 2333.691 1616.256 3587.175 326.256 3321.329 −34.697 

195
 
3.90. 1H-Indeno[1,2-c]phenanthrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

212-54-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.01 Å 

9.692 Å 

4.167 Å 

1.445 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

1.2174

2.6963

2.6450

3.8071

5.0295

5.0800

3.9103

0.4324

1.3252

0.8787

-0.4818

-0.9599

-1.1417

0.7259

-0.6864

-1.4352

-0.7590

0.6311

1.3928

0.1455

1.2302

2.5519

2.7749

0.3546

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-1.3978

-2.8027

-3.7276

-1.9583

-3.3253

-4.3136

-3.9567

-2.5999

-1.6261

0.9699

0.9699

3.7715

1.7017

2.0059

1.0210

-0.7006

-0.3575

-1.3645

-2.6934

-3.0465

-2.0727

-1.7646

-1.7646

-2.5287

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.8841

-0.8841

0.0000

H

H

H

H

H

H

H

H

H

H

H

5.9614

6.0512

3.9483

1.5965

-0.8666

-3.1046

-4.7994

-5.3708

-4.7224

-2.3179

-0.5667

-1.3341

1.1370

2.4868

3.3786

3.8016

3.0600

1.2507

-1.0749

-3.4757

-4.1046

-2.3751

-0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

196
 
Table 3.90: Table of thermodynamic data as a function of temperature for 1H-Indeno[1,2­

c]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.897 329.875 329.875 ∞

100 90.989 324.988 675.544 −35.056 353.907 393.916 −205.756 

200 174.950 412.328 522.211 −21.977 341.282 438.937 −114.636 

250 224.645 456.653 504.647 −11.999 335.272 464.047 −96.955 

298.15 273.696 500.417 500.417 0.000 329.875 489.350 −85.730 

300 275.566 502.116 500.423 0.508 329.676 490.339 −85.374 

350 324.917 548.335 503.960 15.531 324.665 517.523 −77.234 

400 370.891 594.767 512.410 32.943 320.286 545.373 −71.217 

450 412.655 640.906 524.128 52.550 316.478 573.742 −66.597 

500 450.063 686.357 538.086 74.136 313.172 602.524 −62.944 

600 512.972 774.198 570.181 122.410 307.805 660.926 −57.538 

700 562.946 857.169 605.313 176.299 303.895 720.112 −53.734 

800 603.231 935.063 641.716 234.678 301.262 779.757 −50.912 

900 636.228 1008.080 678.410 296.703 299.734 839.660 −48.732 

1000 663.613 1076.575 714.838 361.737 299.157 899.691 −46.994 

1100 686.571 1140.932 750.678 429.279 299.352 959.748 −45.574 

1200 705.973 1201.526 785.749 498.933 300.189 1019.744 −44.387 

1300 722.478 1258.703 819.952 570.377 301.507 1079.659 −43.380 

1400 736.601 1312.775 853.240 643.349 303.191 1139.462 −42.513 

1500 748.750 1364.020 885.599 717.631 305.163 1199.134 −41.757 

1600 759.254 1412.686 917.034 793.044 307.314 1258.661 −41.090 

1700 768.380 1458.996 947.563 869.436 309.576 1318.030 −40.497 

1800 776.345 1503.146 977.212 946.681 311.887 1377.316 −39.968 

1900 783.328 1545.312 1006.011 1024.673 314.215 1436.431 −39.489 

2000 789.477 1585.651 1033.991 1103.319 316.512 1495.444 −39.056 

2100 794.912 1624.304 1061.188 1182.544 318.716 1554.333 −38.661 

2200 799.737 1661.397 1087.633 1262.281 320.823 1613.124 −38.300 

2300 804.035 1697.043 1113.359 1342.474 322.826 1671.817 −37.967 

2400 807.878 1731.345 1138.398 1423.073 324.668 1730.391 −37.660 

2500 811.326 1764.396 1162.781 1504.036 326.357 1788.980 −37.378 

2600 814.429 1796.278 1186.537 1585.327 327.861 1847.413 −37.114 

2700 817.231 1827.068 1209.693 1666.912 329.184 1905.846 −36.870 

2800 819.769 1856.836 1232.277 1748.764 330.305 1964.255 −36.643 

2900 822.073 1885.643 1254.313 1830.858 331.199 2022.583 −36.430 

3000 824.172 1913.549 1275.825 1913.172 331.900 2080.904 −36.231 

3100 826.087 1940.605 1296.835 1995.687 332.347 2139.148 −36.044 

3200 827.840 1966.860 1317.365 2078.384 332.570 2197.437 −35.869 

3300 829.448 1992.359 1337.435 2161.250 332.556 2255.753 −35.705 

3400 830.926 2017.143 1357.064 2244.269 332.283 2314.007 −35.550 

3500 832.288 2041.249 1376.269 2327.431 331.752 2372.259 −35.403 

3600 833.545 2064.713 1395.068 2410.724 330.982 2430.594 −35.266 

3700 834.708 2087.568 1413.477 2494.137 329.947 2488.972 −35.137 

3800 835.785 2109.842 1431.510 2577.662 328.625 2547.330 −35.015 

3900 836.785 2131.565 1449.183 2661.291 327.051 2605.690 −34.899 

4000 837.715 2152.763 1466.509 2745.017 325.208 2664.201 −34.790 

4100 838.582 2173.459 1483.500 2828.832 323.071 2722.702 −34.687 

4200 839.390 2193.677 1500.169 2912.731 320.660 2781.253 −34.589 

4300 840.144 2213.437 1516.528 2996.709 317.963 2839.793 −34.496 

4400 840.851 2232.759 1532.587 3080.759 314.989 2898.473 −34.409 

4500 841.512 2251.663 1548.357 3164.877 311.747 2957.269 −34.326 

4600 842.133 2270.166 1563.848 3249.060 308.199 3016.143 −34.249 

4700 842.716 2288.283 1579.070 3333.303 304.354 3075.008 −34.174 

4800 843.264 2306.031 1594.030 3417.602 300.250 3134.041 −34.105 

4900 843.780 2323.424 1608.739 3501.954 295.828 3193.058 −34.038 

5000 844.267 2340.475 1623.204 3586.357 291.163 3252.316 −33.976 

197
 
3.91. 8H-Indeno[1,2-a]anthracene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

8H-Naphtho[2,3-c]fluorene 

C21H14 

266.336 g/mol 

198-95-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.24 Å 

9.874 Å 

4.177 Å 

1.442 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

3.1250

3.4333

2.2298

2.2788

3.5246

4.7012

4.6655

1.1076

1.6235

0.7900

-0.5618

-0.3062

1.8874

0.4194

-0.3296

-1.7156

-2.3434

-1.6025

-0.2069

0.6146

1.9018

3.0440

2.8693

0.4010

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-1.1419

-2.5325

-0.8957

-2.2839

-3.1148

-4.5382

-5.0843

-4.2511

-2.8969

3.5401

3.5401

1.3563

1.5584

1.4090

-0.8657

-1.0118

0.1409

-0.0288

-1.2739

-2.4308

-2.3078

2.3972

2.3972

-2.3111

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.8891

-0.8891

0.0000

H

H

H

H

H

H

H

H

H

H

H

3.5740

5.6675

5.5908

1.2421

-1.2357

-3.1741

-0.2602

-5.1698

-6.1706

-4.7246

-2.2485

-3.4373

-2.1173

0.3772

4.0407

3.7340

2.2992

-1.7638

0.8667

-1.4102

-3.4179

-3.1912

0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

198
 
Table 3.91: Table of thermodynamic data as a function of temperature for 8H-Indeno[1,2­

a]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.391 346.571 346.571 ∞

100 92.296 330.833 684.484 −35.365 370.293 409.718 −214.010 

200 176.589 419.168 529.870 −22.141 357.813 454.101 −118.597 

250 226.336 463.866 512.181 −12.079 351.887 478.859 −100.050 

298.15 275.314 507.924 507.924 0.000 346.571 503.808 −88.263 

300 277.180 509.633 507.929 0.511 346.375 504.783 −87.889 

350 326.378 556.090 511.486 15.611 341.441 531.585 −79.333 

400 372.178 602.705 519.976 33.092 337.131 559.043 −73.002 

450 413.773 648.986 531.744 52.759 333.383 587.010 −68.137 

500 451.033 694.547 545.754 74.397 330.129 615.386 −64.288 

600 513.715 782.543 577.950 122.756 324.847 672.960 −58.585 

700 563.536 865.617 613.172 176.711 321.003 731.307 −54.570 

800 603.718 943.582 649.653 235.143 318.423 790.103 −51.587 

900 636.642 1016.653 686.415 297.214 316.941 849.152 −49.282 

1000 663.973 1085.187 722.902 362.286 316.402 908.323 −47.445 

1100 686.890 1149.577 758.794 429.861 316.630 967.517 −45.943 

1200 706.258 1210.197 793.910 499.545 317.497 1026.648 −44.688 

1300 722.735 1267.396 828.153 571.017 318.843 1085.694 −43.623 

1400 736.834 1321.486 861.477 644.013 320.551 1144.626 −42.706 

1500 748.962 1372.746 893.867 718.318 322.546 1203.427 −41.906 

1600 759.448 1421.426 925.331 793.751 324.717 1262.080 −41.202 

1700 768.558 1467.747 955.887 870.162 326.998 1320.575 −40.575 

1800 776.508 1511.906 985.560 947.424 329.325 1378.985 −40.016 

1900 783.479 1554.081 1014.380 1025.431 331.669 1437.224 −39.511 

2000 789.616 1594.427 1042.381 1104.092 333.981 1495.360 −39.054 

2100 795.041 1633.087 1069.596 1183.330 336.198 1553.371 −38.637 

2200 799.857 1670.186 1096.058 1263.080 338.318 1611.283 −38.256 

2300 804.147 1705.837 1121.800 1343.284 340.332 1669.097 −37.906 

2400 807.982 1740.144 1146.855 1423.894 342.185 1726.791 −37.582 

2500 811.423 1773.198 1171.251 1504.867 343.883 1784.500 −37.284 

2600 814.520 1805.084 1195.020 1586.167 345.397 1842.053 −37.007 

2700 817.317 1835.878 1218.188 1667.761 346.729 1899.605 −36.749 

2800 819.849 1865.648 1240.783 1749.622 347.859 1957.133 −36.510 

2900 822.149 1894.458 1262.830 1831.723 348.760 2014.580 −36.286 

3000 824.242 1922.366 1284.352 1914.044 349.468 2072.019 −36.076 

3100 826.154 1949.425 1305.371 1996.566 349.922 2129.381 −35.879 

3200 827.903 1975.682 1325.910 2079.270 350.152 2186.788 −35.695 

3300 829.508 2001.183 1345.989 2162.142 350.144 2244.221 −35.522 

3400 830.983 2025.968 1365.625 2245.167 349.876 2301.593 −35.359 

3500 832.342 2050.076 1384.838 2328.334 349.351 2358.962 −35.205 

3600 833.596 2073.542 1403.644 2411.632 348.586 2416.415 −35.061 

3700 834.757 2096.398 1422.060 2495.050 347.556 2473.910 −34.925 

3800 835.832 2118.674 1440.100 2578.580 346.239 2531.385 −34.796 

3900 836.830 2140.398 1457.779 2662.214 344.669 2588.862 −34.673 

4000 837.758 2161.596 1475.110 2745.944 342.831 2646.489 −34.559 

4100 838.622 2182.294 1492.107 2829.764 340.698 2704.107 −34.450 

4200 839.428 2202.512 1508.782 2913.667 338.290 2761.774 −34.347 

4300 840.181 2222.273 1525.146 2997.647 335.597 2819.431 −34.249 

4400 840.886 2241.597 1541.210 3081.701 332.627 2877.227 −34.156 

4500 841.546 2260.501 1556.985 3165.823 329.389 2935.139 −34.070 

4600 842.165 2279.004 1572.481 3250.009 325.844 2993.129 −33.987 

4700 842.747 2297.123 1587.707 3334.255 322.002 3051.111 −33.909 

4800 843.294 2314.871 1602.672 3418.557 317.901 3109.259 −33.835 

4900 843.809 2332.265 1617.384 3502.913 313.483 3167.392 −33.764 

5000 844.295 2349.317 1631.853 3587.318 308.820 3225.767 −33.699 

199
 
3.92. 7H-Dibenzo[b,g]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

204-89-7 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.33 Å 

9.541 Å 

4.177 Å 

1.502 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

0.0338

1.0442

0.3710

1.0918

2.4030

3.1689

2.5153

3.2943

4.6621

5.3154

4.5878

-1.0730

2.6491

1.5402

0.2676

-0.8929

1.6275

0.4246

-0.8266

-2.0143

-1.9462

-0.6934

0.4670

0.5265

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-1.2713

-2.5562

-3.6437

-2.1855

-3.4795

-4.6210

-4.4757

-3.1842

-2.0701

0.1348

0.1348

0.6002

1.9071

2.4715

1.6345

-0.3527

0.2239

-0.6262

-1.9854

-2.5625

-1.7698

3.2994

3.2994

-1.8759

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8887

-0.8887

0.0000

H

H

H

H

H

H

H

H

H

H

H

2.9151

2.7822

5.2640

6.4098

5.0881

-2.6734

-4.6594

-5.6176

-5.3525

-3.0899

-1.0687

2.5957

-2.9832

-2.8607

-0.6634

1.4420

3.5597

2.0467

-0.1701

-2.6411

-3.6534

-2.2218

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

200
 
Table 3.92: Table of thermodynamic data as a function of temperature for 7H-Dibenzo[b,g]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.132 331.084 331.084 ∞

100 91.540 329.211 680.955 −35.174 354.996 394.583 −206.105 

200 175.612 416.964 527.139 −22.035 342.432 439.160 −114.694 

250 225.250 461.432 509.532 −12.025 336.454 464.034 −96.953 

298.15 274.175 505.293 505.293 0.000 331.084 489.105 −85.687 

300 276.040 506.995 505.299 0.509 330.885 490.085 −85.330 

350 325.237 553.276 508.841 15.552 325.895 517.023 −77.160 

400 371.070 599.741 517.300 32.976 321.528 544.625 −71.119 

450 412.721 645.894 529.029 52.589 317.725 572.745 −66.481 

500 450.047 691.347 542.996 74.176 314.420 601.277 −62.814 

600 512.866 779.176 575.103 122.444 309.047 659.181 −57.386 

700 562.814 862.128 610.242 176.320 305.125 717.871 −53.567 

800 603.103 940.004 646.647 234.685 302.478 777.020 −50.733 

900 636.116 1013.008 683.342 296.699 300.939 836.430 −48.544 

1000 663.520 1081.491 719.769 361.722 300.351 895.969 −46.800 

1100 686.497 1145.840 755.607 429.256 300.537 955.535 −45.374 

1200 705.915 1206.429 790.676 498.903 301.368 1015.040 −44.183 

1300 722.434 1263.602 824.877 570.342 302.681 1074.465 −43.172 

1400 736.567 1317.671 858.163 643.311 304.361 1133.777 −42.301 

1500 748.725 1368.914 890.520 717.590 306.331 1192.960 −41.542 

1600 759.235 1417.579 921.953 793.001 308.479 1251.998 −40.873 

1700 768.367 1463.887 952.481 869.391 310.740 1310.878 −40.278 

1800 776.336 1508.037 982.128 946.635 313.049 1369.674 −39.746 

1900 783.322 1550.202 1010.926 1024.626 315.376 1428.301 −39.266 

2000 789.473 1590.541 1038.905 1103.272 317.673 1486.825 −38.831 

2100 794.911 1629.194 1066.100 1182.497 319.877 1545.225 −38.435 

2200 799.737 1666.287 1092.544 1262.234 321.984 1603.526 −38.072 

2300 804.036 1701.933 1118.270 1342.426 323.987 1661.731 −37.738 

2400 807.880 1736.235 1143.308 1423.026 325.829 1719.816 −37.430 

2500 811.328 1769.286 1167.690 1503.989 327.518 1777.916 −37.147 

2600 814.432 1801.168 1191.445 1585.280 329.022 1835.860 −36.882 

2700 817.235 1831.958 1214.601 1666.865 330.346 1893.804 −36.637 

2800 819.772 1861.726 1237.184 1748.718 331.467 1951.724 −36.409 

2900 822.077 1890.534 1259.219 1830.812 332.362 2009.563 −36.195 

3000 824.175 1918.439 1280.731 1913.126 333.063 2067.395 −35.996 

3100 826.091 1945.496 1301.740 1995.641 333.510 2125.150 −35.808 

3200 827.844 1971.751 1322.270 2078.339 333.734 2182.950 −35.632 

3300 829.452 1997.250 1342.339 2161.205 333.720 2240.776 −35.468 

3400 830.930 2022.034 1361.968 2244.225 333.447 2298.542 −35.312 

3500 832.292 2046.140 1381.173 2327.387 332.917 2356.304 −35.165 

3600 833.549 2069.605 1399.971 2410.680 332.147 2414.150 −35.028 

3700 834.712 2092.459 1418.380 2494.094 331.112 2472.039 −34.898 

3800 835.789 2114.734 1436.413 2577.620 329.791 2529.908 −34.775 

3900 836.789 2136.457 1454.085 2661.249 328.217 2587.779 −34.659 

4000 837.719 2157.655 1471.411 2744.975 326.375 2645.800 −34.550 

4100 838.585 2178.351 1488.402 2828.791 324.237 2703.812 −34.446 

4200 839.393 2198.569 1505.071 2912.690 321.827 2761.873 −34.348 

4300 840.148 2218.329 1521.429 2996.668 319.130 2819.925 −34.255 

4400 840.854 2237.652 1537.488 3080.718 316.157 2878.116 −34.167 

4500 841.515 2256.555 1553.258 3164.837 312.916 2936.423 −34.084 

4600 842.136 2275.058 1568.749 3249.020 309.367 2994.807 −34.006 

4700 842.719 2293.175 1583.970 3333.263 305.522 3053.183 −33.932 

4800 843.267 2310.923 1598.931 3417.562 301.419 3111.727 −33.862 

4900 843.783 2328.316 1613.640 3501.915 296.998 3170.254 −33.795 

5000 844.270 2345.368 1628.104 3586.318 292.333 3229.024 −33.733 

201
 
3.93. 8H-Indeno[2,1-b]phenanthrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

241-28-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.82 Å 

9.283 Å 

4.176 Å 

1.596 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

2.7685

3.5373

2.6512

3.1327

4.5162

5.3873

4.9051

1.2811

1.3374

0.1894

0.0805

-1.1175

1.9390

0.6476

-0.4558

-1.7537

-1.9451

-0.8620

0.4500

0.0517

1.4791

2.2238

-0.6092

0.1471

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-1.0605

-2.2774

-3.4846

-2.4061

-3.5784

-4.8385

-4.9219

-3.7519

-2.5172

3.0015

3.0015

2.4450

1.5533

2.3146

1.6996

-0.5087

0.2676

-0.3704

-1.7435

-2.5224

-1.9168

2.5543

2.5543

-2.6053

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8886

-0.8886

-0.0000

H

H

H

H

H

H

H

H

H

H

H

4.9178

6.4684

5.5952

0.2217

0.0246

-2.2039

-4.4139

-5.7470

-5.8983

-3.8316

-1.5924

-2.9638

-1.0361

1.2992

3.3187

-1.7085

3.4083

2.2808

0.2424

-2.2388

-3.6143

-2.5139

-0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

202
 
Table 3.93: Table of thermodynamic data as a function of temperature for 8H-Indeno[2,1­

b]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.219 316.911 316.911 ∞

100 92.400 328.384 680.857 −35.247 340.751 380.420 −198.707 

200 175.888 416.536 526.805 −22.054 328.240 425.054 −111.010 

250 225.429 461.053 509.185 −12.033 322.273 449.948 −94.010 

298.15 274.335 504.944 504.944 0.000 316.911 475.037 −83.223 

300 276.200 506.646 504.949 0.509 316.713 476.017 −82.880 

350 325.405 552.952 508.493 15.560 311.730 502.972 −75.063 

400 371.251 599.440 516.957 32.993 307.372 530.590 −69.287 

450 412.909 645.615 528.692 52.615 303.579 558.724 −64.854 

500 450.238 691.089 542.665 74.212 300.284 587.270 −61.350 

600 513.055 778.952 574.788 122.499 294.930 645.197 −56.168 

700 562.999 861.933 609.942 176.394 291.026 703.908 −52.525 

800 603.284 939.834 646.362 234.777 288.397 763.076 −49.823 

900 636.293 1012.858 683.070 296.809 286.876 822.502 −47.736 

1000 663.692 1081.360 719.510 361.850 286.305 882.054 −46.073 

1100 686.663 1145.725 755.361 429.400 286.509 941.632 −44.713 

1200 706.074 1206.328 790.442 499.064 287.356 1001.149 −43.578 

1300 722.584 1263.514 824.653 570.518 288.684 1060.583 −42.614 

1400 736.710 1317.593 857.950 643.501 290.379 1119.904 −41.783 

1500 748.859 1368.846 890.316 717.795 292.362 1179.094 −41.059 

1600 759.362 1417.519 921.758 793.218 294.524 1238.138 −40.420 

1700 768.485 1463.835 952.294 869.621 296.797 1297.024 −39.852 

1800 776.447 1507.991 981.949 946.877 299.117 1355.825 −39.344 

1900 783.426 1550.163 1010.753 1024.878 301.456 1414.456 −38.885 

2000 789.571 1590.507 1038.740 1103.534 303.763 1472.984 −38.470 

2100 795.002 1629.164 1065.941 1182.768 305.976 1531.387 −38.090 

2200 799.823 1666.261 1092.391 1262.514 308.092 1589.691 −37.743 

2300 804.117 1701.911 1118.122 1342.715 310.103 1647.898 −37.424 

2400 807.956 1736.217 1143.166 1423.322 311.953 1705.985 −37.129 

2500 811.400 1769.270 1167.553 1504.293 313.649 1764.087 −36.858 

2600 814.500 1801.155 1191.313 1585.591 315.161 1822.032 −36.604 

2700 817.298 1831.948 1214.473 1667.183 316.491 1879.977 −36.370 

2800 819.832 1861.718 1237.060 1749.042 317.619 1937.898 −36.151 

2900 822.133 1890.528 1259.099 1831.142 318.519 1995.738 −35.946 

3000 824.229 1918.435 1280.614 1913.462 319.225 2053.570 −35.755 

3100 826.142 1945.493 1301.628 1995.981 319.677 2111.326 −35.575 

3200 827.892 1971.750 1322.161 2078.684 319.906 2169.126 −35.407 

3300 829.498 1997.250 1342.234 2161.555 319.897 2226.952 −35.249 

3400 830.973 2022.036 1361.865 2244.580 319.628 2284.717 −35.100 

3500 832.333 2046.143 1381.073 2327.746 319.103 2342.479 −34.959 

3600 833.588 2069.609 1399.875 2411.043 318.337 2400.325 −34.827 

3700 834.749 2092.464 1418.286 2494.460 317.306 2458.214 −34.703 

3800 835.825 2114.740 1436.322 2577.990 315.989 2516.082 −34.585 

3900 836.823 2136.464 1453.997 2661.623 314.418 2573.953 −34.474 

4000 837.752 2157.662 1471.324 2745.352 312.579 2631.973 −34.369 

4100 838.616 2178.359 1488.318 2829.171 310.445 2689.985 −34.270 

4200 839.423 2198.578 1504.989 2913.073 308.037 2748.045 −34.176 

4300 840.176 2218.339 1521.350 2997.054 305.344 2806.095 −34.087 

4400 840.881 2237.662 1537.411 3081.107 302.373 2864.285 −34.003 

4500 841.542 2256.567 1553.183 3165.228 299.134 2922.591 −33.924 

4600 842.161 2275.070 1568.675 3249.414 295.589 2980.974 −33.849 

4700 842.743 2293.188 1583.898 3333.659 291.746 3039.349 −33.778 

4800 843.290 2310.936 1598.861 3417.961 287.645 3097.891 −33.711 

4900 843.805 2328.329 1613.571 3502.316 283.226 3156.417 −33.647 

5000 844.291 2345.382 1628.037 3586.721 278.563 3215.185 −33.588 

203
 
3.94. 1H-Dibenzo[a,g]fluorene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1,2,5,6-Dibenzofluorene 

C21H14 

266.336 g/mol 

207-83-0 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.84 Å 

9.183 Å 

4.177 Å 

1.616 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-0.5867

1.0300

0.8683

1.9641

3.2293

2.3320

3.4332

4.7551

4.9665

3.8685

2.5870

-1.2575

-1.9873

-0.2323

-1.6192

-2.4963

-1.9664

0.3313

-0.5599

-0.0341

1.3168

2.2076

1.7293

-0.6448

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-0.3050

-0.7095

-2.0480

-2.6404

-3.0325

-4.4189

-5.3569

-4.9615

-3.6358

-0.8603

-0.8603

1.7971

0.3755

1.7253

2.0239

-0.3594

0.9991

1.3159

0.3202

-1.0388

-1.3742

-2.5856

-2.5856

-3.5779

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8891

-0.8891

0.0000

H

H

H

H

H

H

H

H

H

H

H

4.1054

5.6003

5.9831

4.0585

1.7376

0.0442

-2.3801

-4.7199

-6.4247

-5.7322

-3.3168

-2.6251

-0.7319

1.7230

3.2860

2.4258

2.5238

3.0686

2.3697

0.5622

-1.8164

-2.4228

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

204
 
Table 3.94: Table of thermodynamic data as a function of temperature for 1H-Dibenzo[a,g]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.448 334.456 334.456 ∞

100 92.978 330.529 684.564 −35.404 358.140 397.595 −207.678 

200 176.718 419.143 529.853 −22.142 345.697 441.990 −115.434 

250 226.339 463.855 512.164 −12.077 339.774 466.749 −97.520 

298.15 275.256 507.908 507.908 0.000 334.456 491.698 −86.142 

300 277.121 509.616 507.913 0.511 334.260 492.673 −85.780 

350 326.304 556.062 511.469 15.608 329.323 519.476 −77.526 

400 372.115 602.669 519.957 33.085 325.009 546.936 −71.421 

450 413.731 648.943 531.723 52.749 321.258 574.905 −66.732 

500 451.011 694.501 545.730 74.385 318.003 603.283 −63.023 

600 513.721 782.496 577.922 122.744 312.721 660.862 −57.532 

700 563.554 865.571 613.142 176.701 308.878 719.214 −53.667 

800 603.734 943.539 649.621 235.134 306.300 778.014 −50.798 

900 636.653 1016.611 686.382 297.206 304.819 837.067 −48.581 

1000 663.977 1085.147 722.868 362.279 304.280 896.242 −46.814 

1100 686.888 1149.536 758.759 429.855 304.509 955.441 −45.369 

1200 706.251 1210.157 793.875 499.538 305.376 1014.575 −44.162 

1300 722.724 1267.355 828.117 571.009 306.720 1073.626 −43.138 

1400 736.819 1321.443 861.441 644.004 308.427 1132.562 −42.256 

1500 748.946 1372.703 893.831 718.307 310.421 1191.367 −41.486 

1600 759.430 1421.381 925.295 793.739 312.590 1250.025 −40.808 

1700 768.540 1467.701 955.850 870.148 314.869 1308.524 −40.205 

1800 776.490 1511.860 985.522 947.408 317.194 1366.939 −39.667 

1900 783.461 1554.033 1014.342 1025.413 319.536 1425.182 −39.180 

2000 789.598 1594.379 1042.343 1104.072 321.847 1483.323 −38.740 

2100 795.024 1633.037 1069.557 1183.309 324.062 1541.339 −38.338 

2200 799.840 1670.135 1096.019 1263.057 326.180 1599.256 −37.970 

2300 804.130 1705.786 1121.760 1343.259 328.193 1657.075 −37.633 

2400 807.966 1740.092 1146.814 1423.868 330.044 1714.774 −37.320 

2500 811.408 1773.146 1171.210 1504.839 331.741 1772.489 −37.033 

2600 814.506 1805.031 1194.978 1586.138 333.253 1830.047 −36.765 

2700 817.303 1835.824 1218.146 1667.730 334.584 1887.604 −36.517 

2800 819.835 1865.594 1240.741 1749.589 335.712 1945.137 −36.286 

2900 822.136 1894.404 1262.787 1831.690 336.612 2002.590 −36.070 

3000 824.230 1922.311 1284.308 1914.010 337.319 2060.035 −35.868 

3100 826.142 1949.369 1305.328 1996.530 337.771 2117.402 −35.677 

3200 827.892 1975.626 1325.866 2079.233 338.000 2174.815 −35.499 

3300 829.497 2001.127 1345.944 2162.103 337.991 2232.253 −35.333 

3400 830.973 2025.912 1365.580 2245.128 337.722 2289.631 −35.175 

3500 832.332 2050.020 1384.793 2328.294 337.196 2347.005 −35.026 

3600 833.587 2073.485 1403.599 2411.591 336.430 2404.464 −34.887 

3700 834.747 2096.341 1422.014 2495.008 335.400 2461.965 −34.756 

3800 835.823 2118.616 1440.054 2578.537 334.082 2519.445 −34.631 

3900 836.821 2140.340 1457.733 2662.170 332.511 2576.928 −34.513 

4000 837.750 2161.539 1475.064 2745.899 330.672 2634.561 −34.403 

4100 838.614 2182.236 1492.061 2829.718 328.537 2692.185 −34.298 

4200 839.421 2202.454 1508.735 2913.620 326.130 2749.857 −34.199 

4300 840.174 2222.215 1525.099 2997.600 323.436 2807.520 −34.104 

4400 840.879 2241.538 1541.163 3081.653 320.465 2865.322 −34.015 

4500 841.539 2260.443 1556.937 3165.775 317.226 2923.240 −33.931 

4600 842.159 2278.946 1572.433 3249.960 313.680 2981.236 −33.852 

4700 842.741 2297.064 1587.658 3334.205 309.838 3039.223 −33.776 

4800 843.288 2314.812 1602.623 3418.507 305.736 3097.378 −33.706 

4900 843.803 2332.205 1617.336 3502.862 301.317 3155.516 −33.638 

5000 844.289 2349.257 1631.804 3587.267 296.654 3213.897 −33.575 

205
 
3.95. 7H-Indeno[1,2-a]phenanthrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

198-08-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.87 Å 

9.192 Å 

4.177 Å 

1.618 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

2.7553

3.4161

2.4399

2.8409

4.2055

5.1562

4.7667

1.1127

1.2967

0.2167

-1.0599

-0.1884

2.0861

0.7403

-0.2874

-1.6149

-1.9074

-0.8938

0.4470

0.3404

1.7324

2.6129

2.0887

-0.2004

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-1.2821

-1.7052

-0.4434

-2.8369

-2.6327

-3.7583

-5.0331

-5.2316

-4.1500

3.0333

3.0333

2.1044

0.6962

-2.1028

-1.6140

-1.2196

0.1709

1.0232

0.5048

-0.8855

-1.7366

2.6824

2.6824

-2.4287

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8888

-0.8888

-0.0000

H

H

H

H

H

H

H

H

H

H

H

4.5293

6.2215

5.5133

0.3848

-1.9332

-1.8911

0.4151

-3.5947

-5.9003

-6.2509

-4.2967

-2.9535

-1.1465

1.2471

3.6944

2.7591

-3.1831

-2.2994

2.1115

1.1732

-1.2850

-2.8227

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

206
 
Table 3.95: Table of thermodynamic data as a function of temperature for 7H-Indeno[1,2­

a]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.598 331.731 331.731 ∞

100 93.442 336.151 690.285 −35.413 355.404 394.297 −205.955 

200 176.728 424.923 535.581 −22.132 342.982 438.119 −114.422 

250 226.222 469.622 517.901 −12.070 337.056 462.589 −96.651 

298.15 275.072 513.648 513.648 0.000 331.731 487.261 −85.364 

300 276.935 515.355 513.653 0.511 331.534 488.225 −85.006 

350 326.093 561.770 517.206 15.597 326.587 514.742 −76.819 

400 371.899 608.348 525.689 33.063 322.262 541.917 −70.766 

450 413.521 654.597 537.448 52.717 318.501 569.603 −66.116 

500 450.809 700.133 551.447 74.343 315.235 597.699 −62.440 

600 513.530 788.092 583.621 122.683 309.933 654.717 −56.997 

700 563.366 871.139 618.824 176.620 306.072 712.510 −53.167 

800 603.547 949.081 655.288 235.035 303.475 770.755 −50.324 

900 636.464 1022.131 692.033 297.088 301.975 829.255 −48.128 

1000 663.790 1090.647 728.505 362.142 301.418 887.879 −46.377 

1100 686.703 1155.019 764.383 429.699 301.628 946.528 −44.946 

1200 706.071 1215.623 799.486 499.365 302.476 1005.115 −43.751 

1300 722.551 1272.807 833.717 570.818 303.803 1063.620 −42.736 

1400 736.655 1326.884 867.029 643.796 305.493 1122.012 −41.862 

1500 748.789 1378.132 899.410 718.083 307.470 1180.273 −41.100 

1600 759.283 1426.800 930.864 793.499 309.625 1238.389 −40.428 

1700 768.400 1473.112 961.409 869.894 311.889 1296.346 −39.831 

1800 776.359 1517.262 991.073 947.141 314.201 1354.220 −39.298 

1900 783.337 1559.429 1019.885 1025.133 316.530 1411.924 −38.816 

2000 789.482 1599.769 1047.878 1103.780 318.829 1469.526 −38.379 

2100 794.915 1638.422 1075.086 1183.006 321.033 1527.003 −37.981 

2200 799.737 1675.515 1101.541 1262.743 323.140 1584.381 −37.617 

2300 804.034 1711.161 1127.276 1342.936 325.143 1641.663 −37.283 

2400 807.876 1745.463 1152.324 1423.535 326.985 1698.825 −36.973 

2500 811.323 1778.513 1176.714 1504.498 328.673 1756.003 −36.689 

2600 814.425 1810.395 1200.477 1585.788 330.177 1813.024 −36.423 

2700 817.227 1841.185 1223.640 1667.373 331.500 1870.045 −36.177 

2800 819.764 1870.953 1246.230 1749.224 332.621 1927.042 −35.949 

2900 822.068 1899.760 1268.271 1831.318 333.514 1983.959 −35.734 

3000 824.166 1927.665 1289.788 1913.631 334.215 2040.868 −35.534 

3100 826.082 1954.721 1310.804 1996.145 334.660 2097.700 −35.345 

3200 827.835 1980.976 1331.338 2078.842 334.883 2154.578 −35.169 

3300 829.443 2006.475 1351.413 2161.707 334.868 2211.482 −35.004 

3400 830.921 2031.259 1371.045 2244.726 334.595 2268.325 −34.848 

3500 832.283 2055.365 1390.255 2327.887 334.064 2325.164 −34.700 

3600 833.540 2078.829 1409.057 2411.179 333.293 2382.088 −34.562 

3700 834.703 2101.683 1427.469 2494.592 332.258 2439.055 −34.433 

3800 835.780 2123.958 1445.506 2578.117 330.935 2496.001 −34.309 

3900 836.781 2145.681 1463.182 2661.745 329.360 2552.950 −34.192 

4000 837.711 2166.878 1480.510 2745.471 327.517 2610.049 −34.083 

4100 838.577 2187.574 1497.504 2829.285 325.379 2667.139 −33.979 

4200 839.385 2207.792 1514.176 2913.184 322.968 2724.277 −33.881 

4300 840.140 2227.552 1530.538 2997.161 320.270 2781.407 −33.787 

4400 840.846 2246.874 1546.599 3081.210 317.296 2838.675 −33.699 

4500 841.508 2265.778 1562.372 3165.328 314.054 2896.060 −33.616 

4600 842.129 2284.280 1577.865 3249.511 310.505 2953.521 −33.538 

4700 842.712 2302.398 1593.088 3333.753 306.659 3010.976 −33.463 

4800 843.260 2320.145 1608.051 3418.052 302.555 3068.597 −33.392 

4900 843.776 2337.538 1622.762 3502.404 298.133 3126.202 −33.325 

5000 844.263 2354.590 1637.228 3586.806 293.468 3184.050 −33.263 

207
 
3.96. 1H-Dibenzo[a,i]fluorene
 

Other names: 1,2,7,8-Dibenzofluorene 

α,α'

-Dinaphthofluorene 

Formula: C21H14 

Mass: 266.336 g/mol 

CAS Number: 239-60-1 

Point Group: C2v 

Length: 15.17 Å 

Width: 8.712 Å 

Breadth: 4.177 Å 

L/B Ratio: 1.741 

Cartesian coordinates:

C 0.0005 -1.1293 -0.0000 C -0.7310 1.1335 -0.0000 H 1.2585 3.2387 0.0000

C 0.7300 1.1341 -0.0000 C -1.6378 2.2094 0.0000 H 2.3359 -2.6465 -0.0000

C 1.1730 -0.1877 -0.0000 C -2.9821 1.9352 0.0000 H 4.7909 -3.0698 0.0000

C 2.9804 1.9378 0.0000 C -2.5525 -0.4890 -0.0000 H 6.3859 -1.1741 0.0000

C 1.6359 2.2108 0.0000 C -3.4609 0.5960 0.0000 H 5.5587 1.1677 0.0000

C 3.4604 0.5990 0.0000 C -4.8566 0.3222 0.0000 H -1.2613 3.2376 0.0000

C 2.5529 -0.4867 -0.0000 C -5.3106 -0.9683 0.0000 H -3.7127 2.7523 0.0000

C 3.0523 -1.8172 0.0000 C -4.3987 -2.0507 0.0000 H -5.5597 1.1629 0.0000

C 4.4005 -2.0469 0.0000 C -3.0508 -1.8198 0.0000 H -6.3849 -1.1796 0.0000

C 5.3114 -0.9637 0.0000 H 0.0008 -1.7876 0.8891 H -4.7882 -3.0739 0.0000

C 4.8563 0.3264 0.0000 H 0.0008 -1.7876 -0.8891 H -2.3337 -2.6486 -0.0000

C -1.1728 -0.1887 -0.0000 H 3.7103 2.7555 0.0000

208
 
Table 3.96: Table of thermodynamic data as a function of temperature for 1H-Dibenzo[a,i]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.254 324.287 324.287 ∞

100 92.468 320.946 674.184 −35.324 348.050 388.464 −202.908 

200 176.318 409.272 519.789 −22.103 335.567 433.834 −113.303 

250 225.944 453.895 502.129 −12.059 329.624 459.088 −95.919 

298.15 274.880 497.879 497.879 0.000 324.287 484.519 −84.884 

300 276.746 499.585 497.884 0.510 324.090 485.512 −84.533 

350 325.956 545.975 501.436 15.589 319.135 512.819 −76.532 

400 371.794 592.537 509.914 33.049 314.804 540.783 −70.618 

450 413.440 638.775 521.668 52.698 311.038 569.261 −66.077 

500 450.753 684.304 535.663 74.321 307.769 598.147 −62.487 

600 513.533 772.258 567.829 122.657 302.464 656.749 −57.174 

700 563.437 855.310 603.027 176.599 298.607 716.125 −53.437 

800 603.683 933.266 639.487 235.024 296.020 775.952 −50.663 

900 636.656 1006.336 676.232 297.094 294.537 836.032 −48.521 

1000 664.022 1074.874 712.705 362.169 294.001 896.236 −46.814 

1100 686.962 1139.269 748.587 429.751 294.236 956.461 −45.418 

1200 706.346 1199.897 783.695 499.443 295.111 1016.621 −44.251 

1300 722.832 1257.103 817.932 570.923 296.466 1076.698 −43.261 

1400 736.935 1311.201 851.251 643.930 298.184 1136.659 −42.408 

1500 749.065 1362.468 883.638 718.245 300.189 1196.487 −41.665 

1600 759.551 1411.154 915.099 793.688 302.370 1256.168 −41.009 

1700 768.658 1457.481 945.652 870.109 304.661 1315.690 −40.425 

1800 776.606 1501.647 975.324 947.381 306.998 1375.126 −39.904 

1900 783.573 1543.826 1004.143 1025.398 309.352 1434.391 −39.433 

2000 789.706 1584.177 1032.143 1104.068 311.673 1493.552 −39.007 

2100 795.127 1622.841 1059.358 1183.315 313.899 1552.588 −38.618 

2200 799.939 1659.944 1085.820 1263.073 316.027 1611.524 −38.262 

2300 804.225 1695.599 1111.562 1343.285 318.049 1670.362 −37.934 

2400 808.056 1729.909 1136.616 1423.903 319.910 1729.080 −37.632 

2500 811.493 1762.966 1161.013 1504.884 321.616 1787.813 −37.354 

2600 814.587 1794.855 1184.782 1586.190 323.136 1846.388 −37.094 

2700 817.380 1825.651 1207.951 1667.791 324.475 1904.963 −36.853 

2800 819.909 1855.424 1230.546 1749.657 325.611 1963.514 −36.629 

2900 822.206 1884.236 1252.593 1831.765 326.518 2021.983 −36.419 

3000 824.297 1912.146 1274.115 1914.092 327.232 2080.444 −36.223 

3100 826.206 1939.206 1295.135 1996.618 327.690 2138.828 −36.038 

3200 827.953 1965.465 1315.675 2079.328 327.926 2197.257 −35.866 

3300 829.555 1990.967 1335.754 2162.204 327.922 2255.712 −35.704 

3400 831.028 2015.754 1355.391 2245.234 327.659 2314.106 −35.551 

3500 832.385 2039.863 1374.605 2328.406 327.139 2372.496 −35.407 

3600 833.637 2063.330 1393.411 2411.708 326.378 2430.970 −35.272 

3700 834.795 2086.187 1411.827 2495.130 325.352 2489.486 −35.145 

3800 835.869 2108.464 1429.868 2578.664 324.039 2547.982 −35.024 

3900 836.865 2130.189 1447.548 2662.301 322.472 2606.480 −34.909 

4000 837.792 2151.388 1464.880 2746.035 320.638 2665.128 −34.802 

4100 838.655 2172.086 1481.877 2829.857 318.508 2723.766 −34.700 

4200 839.459 2192.306 1498.553 2913.764 316.104 2782.454 −34.604 

4300 840.211 2212.068 1514.917 2997.748 313.414 2841.132 −34.512 

4400 840.915 2231.392 1530.982 3081.804 310.446 2899.949 −34.426 

4500 841.574 2250.297 1546.757 3165.929 307.211 2958.881 −34.345 

4600 842.192 2268.801 1562.253 3250.118 303.669 3017.891 −34.269 

4700 842.773 2286.919 1577.480 3334.366 299.829 3076.893 −34.195 

4800 843.319 2304.668 1592.445 3418.671 295.731 3136.062 −34.127 

4900 843.833 2322.062 1607.158 3503.029 291.315 3195.215 −34.061 

5000 844.317 2339.115 1621.628 3587.437 286.655 3254.610 −34.000 

209
 
3.97. 1H-Indeno[2,1-a]anthracene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1H-Naphtho[2,3-a]fluorene 

C21H14 

266.336 g/mol 

223-31-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.54 Å 

8.753 Å 

4.177 Å 

1.775 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

5.1051

5.6026

4.7466

3.7666

2.8328

3.3288

2.4357

1.4556

0.5613

1.0550

0.1378

-1.2111

-1.7042

-0.3683

0.6883

-1.9435

-0.8558

0.4769

1.5501

-1.0815

-0.0078

1.3301

2.4333

2.2361

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-0.8518

-1.7050

-1.6330

-3.0565

-3.0855

-4.2886

-5.4702

-5.4423

-4.2314

5.8225

6.6863

5.1201

-0.1826

0.9079

-1.4686

-0.9866

0.4289

1.1150

0.3722

-1.0186

-1.7150

-2.5313

-0.2119

1.7186

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

-0.0000

-0.0000

-0.0000

H

H

H

H

H

H

H

H

H

H

H

3.3748

2.8220

1.0671

0.5519

-1.9185

-1.4067

-1.4067

-4.3085

-6.4330

-6.3833

-4.2144

-2.9668

2.5770

-2.1075

3.4483

3.0719

-2.0862

-2.0862

2.2095

0.8938

-1.5784

-2.8090

-0.0000

0.0000

0.0000

0.0000

-0.0000

0.8889

-0.8889

-0.0000

-0.0000

-0.0000

0.0000

210
 
Table 3.97: Table of thermodynamic data as a function of temperature for 1H-Indeno[2,1­

a]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.334 336.819 336.819 ∞

100 92.496 327.487 681.339 −35.385 360.521 400.280 −209.081 

200 176.645 415.936 526.662 −22.145 348.057 444.991 −116.217 

250 226.377 460.644 508.969 −12.081 342.133 469.910 −98.180 

298.15 275.383 504.712 504.712 0.000 336.819 495.014 −86.723 

300 277.250 506.421 504.717 0.511 336.623 495.995 −86.359 

350 326.485 552.891 508.274 15.616 331.694 522.957 −78.045 

400 372.314 599.523 516.767 33.102 327.390 550.574 −71.896 

450 413.932 645.821 528.539 52.777 323.649 578.701 −67.172 

500 451.207 691.400 542.554 74.423 320.403 607.234 −63.436 

600 513.913 779.430 574.761 122.801 315.141 665.122 −57.903 

700 563.756 862.536 609.997 176.777 311.318 723.778 −54.008 

800 603.955 940.531 646.491 235.232 308.760 782.881 −51.116 

900 636.892 1013.631 683.267 297.327 307.302 842.233 −48.881 

1000 664.230 1082.192 719.768 362.424 306.789 901.705 −47.099 

1100 687.148 1146.606 755.674 430.026 307.043 961.198 −45.643 

1200 706.512 1207.249 790.803 499.736 307.936 1020.624 −44.426 

1300 722.982 1264.468 825.059 571.232 309.306 1079.964 −43.393 

1400 737.072 1318.576 858.395 644.253 311.039 1139.188 −42.503 

1500 749.189 1369.852 890.798 718.581 313.057 1198.279 −41.727 

1600 759.664 1418.546 922.274 794.036 315.250 1257.221 −41.043 

1700 768.762 1464.880 952.840 870.468 317.552 1316.003 −40.435 

1800 776.702 1509.051 982.523 947.750 319.899 1374.699 −39.892 

1900 783.661 1551.236 1011.354 1025.775 322.262 1433.223 −39.401 

2000 789.787 1591.591 1039.364 1104.454 324.592 1491.643 −38.957 

2100 795.203 1630.259 1066.588 1183.709 326.825 1549.937 −38.552 

2200 800.008 1667.365 1093.058 1263.474 328.961 1608.132 −38.181 

2300 804.289 1703.023 1118.808 1343.693 330.990 1666.228 −37.840 

2400 808.117 1737.335 1143.870 1424.317 332.856 1724.203 −37.526 

2500 811.550 1770.395 1168.274 1505.304 334.568 1782.193 −37.236 

2600 814.640 1802.286 1192.049 1586.616 336.094 1840.025 −36.966 

2700 817.430 1833.084 1215.224 1668.222 337.438 1897.857 −36.715 

2800 819.956 1862.858 1237.825 1750.093 338.578 1955.664 −36.483 

2900 822.249 1891.672 1259.877 1832.205 339.490 2013.390 −36.264 

3000 824.338 1919.584 1281.405 1914.536 340.208 2071.108 −36.060 

3100 826.245 1946.645 1302.430 1997.066 340.671 2128.748 −35.868 

3200 827.989 1972.905 1322.974 2079.779 340.910 2186.433 −35.689 

3300 829.589 1998.409 1343.057 2162.660 340.910 2244.143 −35.521 

3400 831.061 2023.196 1362.698 2245.693 340.650 2301.793 −35.362 

3500 832.416 2047.307 1381.916 2328.868 340.133 2359.438 −35.212 

3600 833.667 2070.774 1400.726 2412.173 339.375 2417.168 −35.071 

3700 834.824 2093.632 1419.146 2495.598 338.352 2474.940 −34.939 

3800 835.896 2115.910 1437.190 2579.135 337.042 2532.691 −34.814 

3900 836.891 2137.635 1454.873 2662.775 335.478 2590.445 −34.694 

4000 837.816 2158.835 1472.208 2746.510 333.646 2648.348 −34.583 

4100 838.678 2179.534 1489.208 2830.336 331.518 2706.242 −34.477 

4200 839.482 2199.754 1505.886 2914.244 329.116 2764.185 −34.377 

4300 840.233 2219.516 1522.253 2998.230 326.428 2822.118 −34.281 

4400 840.935 2238.841 1538.321 3082.289 323.463 2880.189 −34.191 

4500 841.593 2257.746 1554.099 3166.416 320.230 2938.377 −34.107 

4600 842.211 2276.251 1569.597 3250.606 316.689 2996.642 −34.027 

4700 842.791 2294.370 1584.826 3334.857 312.852 3054.899 −33.951 

4800 843.336 2312.119 1599.793 3419.163 308.755 3113.323 −33.879 

4900 843.849 2329.513 1614.509 3503.523 304.341 3171.731 −33.810 

5000 844.333 2346.566 1628.980 3587.932 299.682 3230.381 −33.747 

211
 
3.98. 1H-Indeno[1,2-b]phenanthrene
 

Other names: 1',2'-Naphtha-2,3-fluorene 

12H-Naphtho[1,2-b]fluorene 

Formula: C21H14 

Mass: 266.336 g/mol 

CAS Number: 248-83-9 

Point Group: Cs 

Length: 15.64 Å 

Width: 8.479 Å 

Breadth: 4.176 Å 

L/B Ratio: 1.845 

Cartesian coordinates:

C 2.2079 -1.8638 0.0000 C -0.7733 1.1981 0.0000 H 6.7302 -0.4186 0.0000

C 2.9598 0.4129 0.0000 C -1.7204 2.2772 0.0000 H 5.9767 1.9378 0.0000

C 3.3898 -0.9353 0.0000 C -3.0531 2.0347 0.0000 H 3.5405 2.4928 0.0000

C 4.7371 -1.2430 0.0000 C -2.6538 -0.3906 0.0000 H 0.9676 2.5183 0.0000

C 5.6589 -0.1922 0.0000 C -3.5538 0.6898 0.0000 H -0.6753 -2.2369 0.0000

C 5.2357 1.1317 0.0000 C -4.9440 0.4408 0.0000 H -1.3356 3.3036 0.0000

C 3.8759 1.4508 0.0000 C -5.4187 -0.8503 0.0000 H -3.7765 2.8582 0.0000

C 1.0381 -0.9197 0.0000 C -4.5219 -1.9325 0.0000 H -5.6381 1.2889 0.0000

C 1.4988 0.4323 0.0000 C -3.1653 -1.7073 0.0000 H -6.4963 -1.0440 0.0000

C 0.6153 1.4806 0.0000 H 2.2039 -2.5218 0.8885 H -4.9120 -2.9555 0.0000

C -0.3004 -1.2026 0.0000 H 2.2039 -2.5218 -0.8885 H -2.4517 -2.5455 0.0000

C -1.2313 -0.1327 0.0000 H 5.0755 -2.2836 0.0000

212
 
Table 3.98: Table of thermodynamic data as a function of temperature for 1H-Indeno[1,2­

b]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.360 316.996 316.996 ∞

100 92.771 328.953 682.543 −35.359 340.724 380.337 −198.663 

200 176.450 417.409 528.012 −22.121 328.258 424.898 −110.970 

250 226.117 462.065 510.338 −12.068 322.323 449.745 −93.967 

298.15 275.120 506.085 506.085 0.000 316.996 474.781 −83.178 

300 276.988 507.793 506.090 0.511 316.800 475.760 −82.835 

350 326.254 554.225 509.645 15.603 311.858 502.654 −75.015 

400 372.122 600.828 518.131 33.079 307.543 530.206 −69.236 

450 413.774 647.106 529.896 52.745 303.794 558.267 −64.801 

500 451.077 692.669 543.902 74.384 300.541 586.736 −61.295 

600 513.811 780.679 576.095 122.751 295.267 644.498 −56.107 

700 563.661 863.770 611.317 176.717 291.434 703.031 −52.460 

800 603.858 941.753 647.800 235.162 288.867 762.011 −49.753 

900 636.791 1014.840 684.566 297.247 287.399 821.241 −47.663 

1000 664.125 1083.391 721.057 362.334 286.875 880.593 −45.997 

1100 687.042 1147.795 756.954 429.925 287.119 939.966 −44.634 

1200 706.407 1208.429 792.075 499.624 288.001 999.274 −43.496 

1300 722.879 1265.639 826.324 571.110 289.361 1058.497 −42.530 

1400 736.972 1319.739 859.653 644.121 291.084 1117.604 −41.697 

1500 749.093 1371.009 892.050 718.439 293.092 1176.579 −40.971 

1600 759.572 1419.697 923.519 793.885 295.276 1235.406 −40.331 

1700 768.675 1466.025 954.079 870.308 297.569 1294.073 −39.761 

1800 776.619 1510.191 983.757 947.581 299.907 1352.655 −39.252 

1900 783.583 1552.372 1012.583 1025.599 302.262 1411.065 −38.792 

2000 789.714 1592.723 1040.588 1104.270 304.584 1469.372 −38.375 

2100 795.133 1631.387 1067.807 1183.518 306.811 1527.553 −37.995 

2200 799.943 1668.490 1094.274 1263.276 308.939 1585.634 −37.647 

2300 804.228 1704.145 1120.020 1343.489 310.962 1643.618 −37.327 

2400 808.059 1738.455 1145.078 1424.107 312.823 1701.481 −37.031 

2500 811.495 1771.513 1169.478 1505.088 314.529 1759.359 −36.759 

2600 814.588 1803.402 1193.250 1586.394 316.050 1817.080 −36.505 

2700 817.381 1834.198 1216.422 1667.995 317.388 1874.800 −36.269 

2800 819.910 1863.970 1239.020 1749.862 318.524 1932.496 −36.050 

2900 822.206 1892.783 1261.069 1831.969 319.431 1990.110 −35.845 

3000 824.297 1920.693 1282.594 1914.296 320.145 2047.717 −35.653 

3100 826.205 1947.753 1303.616 1996.823 320.604 2105.247 −35.472 

3200 827.952 1974.012 1324.158 2079.532 320.839 2162.821 −35.304 

3300 829.554 1999.514 1344.239 2162.408 320.835 2220.421 −35.146 

3400 831.027 2024.301 1363.878 2245.438 320.572 2277.960 −34.996 

3500 832.384 2048.410 1383.093 2328.610 320.052 2335.495 −34.855 

3600 833.636 2071.877 1401.901 2411.912 319.291 2393.114 −34.722 

3700 834.795 2094.734 1420.319 2495.334 318.265 2450.776 −34.598 

3800 835.868 2117.011 1438.361 2578.868 316.952 2508.417 −34.480 

3900 836.864 2138.736 1456.042 2662.505 315.385 2566.061 −34.368 

4000 837.791 2159.935 1473.376 2746.238 313.550 2623.854 −34.263 

4100 838.653 2180.633 1490.374 2830.061 311.420 2681.638 −34.164 

4200 839.458 2200.852 1507.051 2913.967 309.016 2739.471 −34.070 

4300 840.210 2220.614 1523.416 2997.951 306.326 2797.294 −33.980 

4400 840.914 2239.938 1539.482 3082.007 303.358 2855.256 −33.895 

4500 841.573 2258.843 1555.259 3166.132 300.123 2913.334 −33.816 

4600 842.191 2277.347 1570.756 3250.321 296.581 2971.489 −33.742 

4700 842.772 2295.466 1585.983 3334.569 292.741 3029.637 −33.670 

4800 843.318 2313.215 1600.949 3418.874 288.643 3087.951 −33.603 

4900 843.832 2330.609 1615.664 3503.231 284.227 3146.249 −33.539 

5000 844.317 2347.661 1630.134 3587.639 279.566 3204.789 −33.480 

213
 
3.99. 1H-Indeno[2,1-a]phenanthrene
 

Other names: 2',1'-Naphtha-1,2-fluorene 

11H-Naphtho[2,1-a]fluorene 

Formula: C21H14 

Mass: 266.336 g/mol 

CAS Number: 220-97-3 

Point Group: Cs 

Length: 15.51 Å 

Width: 7.962 Å 

Breadth: 4.176 Å 

L/B Ratio: 1.948 

Cartesian coordinates:

C 1.9736 -1.6007 0.0000 C -1.2789 0.4825 0.0000 H 6.6185 -0.6070 0.0000

C 2.9464 0.5848 0.0000 C -2.4590 -2.0975 0.0000 H 6.0962 1.8103 0.0000

C 3.2444 -0.7989 0.0000 C -1.1110 -1.9791 0.0000 H 3.7250 2.5993 0.0000

C 4.5557 -1.2360 0.0000 C -3.2997 -0.9317 0.0000 H 1.1809 2.8799 0.0000

C 5.5737 -0.2790 0.0000 C -2.7209 0.3499 0.0000 H -1.3143 2.6431 0.0000

C 5.2801 1.0803 0.0000 C -3.5650 1.4809 0.0000 H -2.9393 -3.0827 0.0000

C 3.9584 1.5298 0.0000 C -4.9336 1.3356 0.0000 H -0.4626 -2.8630 0.0000

C 0.9091 -0.5371 0.0000 C -5.5082 0.0543 0.0000 H -3.1025 2.4798 0.0000

C 1.4932 0.7370 0.0000 C -4.7046 -1.0636 0.0000 H -5.5821 2.2178 0.0000

C 0.7080 1.8924 0.0000 H 1.9000 -2.2547 0.8888 H -6.5982 -0.0481 -0.0000

C -0.6655 1.7535 0.0000 H 1.9000 -2.2547 -0.8888 H -5.1475 -2.0661 0.0000

C -0.4856 -0.6859 0.0000 H 4.7917 -2.3044 0.0000

214
 
Table 3.99: Table of thermodynamic data as a function of temperature for 1H-Indeno[2,1­

a]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.072 319.593 319.593 ∞

100 92.060 326.738 678.158 −35.142 343.538 383.372 −200.249 

200 175.361 414.606 524.559 −21.991 330.985 428.185 −111.828 

250 224.779 458.992 506.989 −11.999 324.989 453.179 −94.685 

298.15 273.589 502.759 502.759 0.000 319.593 478.370 −83.807 

300 275.452 504.458 502.765 0.508 319.394 479.354 −83.461 

350 324.603 550.643 506.300 15.520 314.372 506.422 −75.578 

400 370.436 597.023 514.742 32.912 309.973 534.158 −69.752 

450 412.112 643.103 526.449 52.494 306.140 562.415 −65.282 

500 449.475 688.494 540.391 74.051 302.805 591.089 −61.749 

600 512.381 776.226 572.449 122.266 297.379 649.283 −56.524 

700 562.411 859.110 607.540 176.099 293.413 708.271 −52.851 

800 602.769 936.937 643.903 234.427 290.729 767.725 −50.126 

900 635.839 1009.904 680.560 296.410 289.159 827.444 −48.023 

1000 663.289 1078.361 716.953 361.408 288.546 887.294 −46.347 

1100 686.302 1142.690 752.762 428.921 288.712 947.174 −44.977 

1200 705.750 1203.263 787.805 498.550 289.524 1006.996 −43.832 

1300 722.292 1260.424 821.982 569.974 290.822 1066.738 −42.861 

1400 736.445 1314.483 855.248 642.929 292.489 1126.368 −42.024 

1500 748.618 1365.718 887.586 717.197 294.447 1185.870 −41.295 

1600 759.142 1414.376 919.003 792.598 296.586 1245.228 −40.652 

1700 768.284 1460.680 949.515 868.979 298.837 1304.428 −40.079 

1800 776.263 1504.825 979.149 946.216 301.139 1363.546 −39.568 

1900 783.257 1546.986 1007.934 1024.199 303.459 1422.494 −39.106 

2000 789.414 1587.322 1035.903 1102.839 305.750 1481.340 −38.688 

2100 794.858 1625.972 1063.087 1182.058 307.948 1540.062 −38.306 

2200 799.688 1663.063 1089.522 1261.790 310.050 1598.685 −37.957 

2300 803.992 1698.707 1115.238 1341.978 312.048 1657.212 −37.636 

2400 807.840 1733.007 1140.268 1422.573 313.886 1715.620 −37.339 

2500 811.292 1766.056 1164.643 1503.533 315.571 1774.043 −37.066 

2600 814.398 1797.937 1188.391 1584.820 317.072 1832.310 −36.811 

2700 817.203 1828.726 1211.540 1666.403 318.393 1890.577 −36.575 

2800 819.743 1858.493 1234.117 1748.252 319.511 1948.820 −36.355 

2900 822.050 1887.300 1256.147 1830.344 320.403 2006.983 −36.149 

3000 824.150 1915.204 1277.653 1912.655 321.101 2065.138 −35.957 

3100 826.068 1942.260 1298.657 1995.168 321.546 2123.217 −35.775 

3200 827.822 1968.514 1319.182 2077.863 321.767 2181.340 −35.606 

3300 829.431 1994.013 1339.247 2160.727 321.751 2239.490 −35.447 

3400 830.911 2018.796 1358.871 2243.745 321.476 2297.579 −35.297 

3500 832.274 2042.902 1378.072 2326.905 320.944 2355.665 −35.156 

3600 833.532 2066.366 1396.867 2410.197 320.173 2413.836 −35.023 

3700 834.695 2089.220 1415.272 2493.609 319.137 2472.049 −34.898 

3800 835.774 2111.494 1433.301 2577.133 317.814 2530.241 −34.780 

3900 836.775 2133.217 1450.971 2660.761 316.238 2588.436 −34.668 

4000 837.705 2154.414 1468.293 2744.485 314.394 2646.782 −34.563 

4100 838.572 2175.110 1485.281 2828.300 312.256 2705.118 −34.463 

4200 839.380 2195.327 1501.947 2912.198 309.844 2763.503 −34.368 

4300 840.136 2215.087 1518.303 2996.174 307.146 2821.879 −34.278 

4400 840.842 2234.410 1534.359 3080.223 304.171 2880.394 −34.194 

4500 841.504 2253.314 1550.127 3164.341 300.929 2939.025 −34.115 

4600 842.126 2271.816 1565.615 3248.523 297.380 2997.733 −34.040 

4700 842.709 2289.933 1580.834 3332.765 293.534 3056.434 −33.968 

4800 843.257 2307.681 1595.792 3417.063 289.429 3115.301 −33.901 

4900 843.774 2325.073 1610.499 3501.415 285.007 3174.153 −33.836 

5000 844.261 2342.125 1624.961 3585.817 280.341 3233.247 −33.777 

215
 
3.100. 1H-Dibenzo[b,h]fluorene
 

Other names: Di-β-naphthofluorene 

2,3,6,7-Dibenzofluorene 

Formula: C21H14 

Mass: 266.336 g/mol 

CAS Number: 242-47-7 

Point Group: C2v 

Length: 16.06 Å 

Width: 8.268 Å 

Breadth: 4.176 Å 

L/B Ratio: 1.942 

Cartesian coordinates:

C -5.7533 -0.1993 0.0000 C 0.7304 -0.0410 0.0000 H -5.1843 1.8712 0.0000

C -5.3118 -1.5408 0.0000 C 1.6169 -1.0782 0.0000 H -1.2783 -2.1199 -0.0000

C -3.9726 -1.8291 0.0000 C 2.5068 1.6252 0.0000 H -2.8597 2.6624 0.0000

C -4.8473 0.8284 0.0000 C 3.4543 0.5573 0.0000 H 0.0003 2.9149 0.8882

C -3.4541 0.5580 0.0000 C 3.0125 -0.7841 0.0000 H 0.0003 2.9149 -0.8882

C -3.0126 -0.7834 0.0000 C 3.9722 -1.8299 0.0000 H 1.2779 -2.1202 0.0000

C -1.6171 -1.0778 0.0000 C 5.3115 -1.5419 0.0000 H 2.8602 2.6618 0.0000

C -2.5065 1.6257 0.0000 C 5.7533 -0.2005 0.0000 H 3.6231 -2.8687 0.0000

C -1.1786 1.3245 0.0000 C 4.8475 0.8274 0.0000 H 6.0529 -2.3475 0.0000

C -0.7304 -0.0409 0.0000 H -6.8283 0.0082 0.0000 H 6.8284 0.0068 0.0000

C 0.0002 2.2561 0.0000 H -6.0534 -2.3462 0.0000 H 5.1847 1.8701 0.0000

C 1.1789 1.3242 0.0000 H -3.6237 -2.8679 0.0000

216
 
Table 3.100: Table of thermodynamic data as a function of temperature for 1H-Dibenzo[b,h]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.328 319.158 319.158 ∞

100 92.006 322.437 676.218 −35.378 342.867 383.131 −200.123 

200 176.625 410.689 521.508 −22.164 330.377 428.361 −111.874 

250 226.576 455.417 503.797 −12.095 324.458 453.542 −94.760 

298.15 275.753 499.534 499.534 0.000 319.158 478.896 −83.899 

300 277.625 501.246 499.540 0.512 318.963 479.887 −83.554 

350 326.972 547.783 503.102 15.638 314.055 507.106 −75.680 

400 372.854 594.484 511.607 33.151 309.777 534.977 −69.859 

450 414.482 640.847 523.397 52.852 306.063 563.354 −65.391 

500 451.743 686.483 537.431 74.526 302.845 592.134 −61.859 

600 514.389 774.606 569.681 122.955 297.633 650.509 −56.631 

700 564.167 857.780 604.958 176.975 293.854 709.644 −52.953 

800 604.311 935.827 641.492 235.468 291.335 769.219 −50.224 

900 637.202 1008.965 678.303 297.597 289.910 829.040 −48.115 

1000 664.503 1077.558 714.835 362.723 289.426 888.977 −46.434 

1100 687.391 1141.996 750.769 430.350 289.706 948.932 −45.060 

1200 706.730 1202.659 785.924 500.083 290.622 1008.818 −43.912 

1300 723.179 1259.895 820.202 571.600 292.013 1068.616 −42.937 

1400 737.250 1314.017 853.560 644.640 293.765 1128.297 −42.096 

1500 749.351 1365.305 885.981 718.985 295.800 1187.843 −41.364 

1600 759.812 1414.009 917.474 794.455 298.008 1247.239 −40.717 

1700 768.897 1460.351 948.056 870.901 300.324 1306.475 −40.142 

1800 776.826 1504.529 977.754 948.196 302.684 1365.623 −39.629 

1900 783.775 1546.720 1006.597 1026.234 305.059 1424.599 −39.164 

2000 789.893 1587.082 1034.620 1104.924 307.400 1483.470 −38.743 

2100 795.300 1625.754 1061.855 1184.189 309.644 1542.215 −38.360 

2200 800.099 1662.864 1088.336 1263.963 311.788 1600.860 −38.008 

2300 804.373 1698.526 1114.095 1344.191 313.826 1659.406 −37.686 

2400 808.195 1732.842 1139.166 1424.823 315.701 1717.831 −37.387 

2500 811.623 1765.905 1163.578 1505.817 317.420 1776.269 −37.112 

2600 814.708 1797.799 1187.362 1587.136 318.953 1834.551 −36.856 

2700 817.494 1828.599 1210.544 1668.749 320.304 1892.831 −36.618 

2800 820.016 1858.376 1233.152 1750.626 321.450 1951.087 −36.397 

2900 822.306 1887.192 1255.211 1832.744 322.368 2009.260 −36.190 

3000 824.391 1915.105 1276.745 1915.081 323.091 2067.426 −35.996 

3100 826.295 1942.168 1297.776 1997.616 323.559 2125.514 −35.814 

3200 828.037 1968.430 1318.325 2080.334 323.803 2183.647 −35.644 

3300 829.634 1993.935 1338.414 2163.219 323.808 2241.805 −35.484 

3400 831.103 2018.724 1358.060 2246.257 323.553 2299.901 −35.333 

3500 832.456 2042.835 1377.282 2329.436 323.039 2357.994 −35.190 

3600 833.705 2066.304 1396.097 2412.744 322.285 2416.171 −35.057 

3700 834.860 2089.163 1414.521 2496.173 321.266 2474.390 −34.931 

3800 835.930 2111.441 1432.569 2579.714 319.959 2532.588 −34.812 

3900 836.924 2133.168 1450.256 2663.357 318.399 2590.788 −34.699 

4000 837.847 2154.369 1467.595 2747.096 316.570 2649.138 −34.593 

4100 838.708 2175.068 1484.599 2830.924 314.445 2707.479 −34.493 

4200 839.510 2195.289 1501.280 2914.836 312.046 2765.868 −34.398 

4300 840.260 2215.052 1517.651 2998.825 309.361 2824.248 −34.307 

4400 840.961 2234.377 1533.721 3082.886 306.399 2882.766 −34.222 

4500 841.618 2253.283 1549.502 3167.015 303.168 2941.400 −34.142 

4600 842.235 2271.788 1565.004 3251.208 299.630 3000.111 −34.067 

4700 842.814 2289.908 1580.235 3335.461 295.795 3058.814 −33.994 

4800 843.358 2307.657 1595.205 3419.770 291.701 3117.685 −33.927 

4900 843.871 2325.052 1609.923 3504.132 287.289 3176.538 −33.862 

5000 844.354 2342.106 1624.397 3588.543 282.632 3235.634 −33.802 

217
 
3.101. 1H-Dibenzo[a,h]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

239-85-0 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.80 Å 

7.963 Å 

4.176 Å 

1.984 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-0.4495

0.7298

0.8976

2.1385

1.8048

3.1127

3.2786

4.5906

5.6828

5.5170

4.2622

-1.4006

-1.6363

0.4584

-0.9696

-1.5301

1.2987

0.7313

-0.6715

-1.2135

-0.3869

1.0159

1.5649

-0.4710

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-0.7054

-1.3794

-2.7521

-2.8124

-3.4875

-4.9102

-5.6116

-4.9330

-3.5664

-0.5906

-0.5906

2.2784

0.7356

1.9701

1.9709

-0.4891

0.7548

0.7641

-0.4099

-1.6524

-1.6944

-2.2796

-2.2796

-2.6163

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8885

-0.8885

0.0000

H

H

H

H

H

H

H

H

H

H

H

1.6801

4.7133

6.6951

6.4041

4.1271

-0.8053

-3.3042

-5.4317

-6.7065

-5.5185

-3.0287

2.3873

-2.3025

-0.8040

1.6576

2.6524

2.9026

2.9178

1.7281

-0.4037

-2.5776

-2.6495

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

218
 
Table 3.101: Table of thermodynamic data as a function of temperature for 1H-Dibenzo[a,h]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.074 320.578 320.578 ∞

100 91.585 325.817 677.775 −35.196 344.469 384.395 −200.783 

200 175.679 413.617 523.866 −22.050 331.911 429.309 −112.122 

250 225.400 458.108 506.246 −12.034 325.938 454.350 −94.929 

298.15 274.423 502.004 502.004 0.000 320.578 479.580 −84.019 

300 276.292 503.707 502.009 0.509 320.380 480.566 −83.672 

350 325.568 550.033 505.556 15.567 315.404 507.667 −75.764 

400 371.453 596.546 514.023 33.009 311.055 535.431 −69.919 

450 413.132 642.746 525.764 52.642 307.273 563.708 −65.432 

500 450.470 688.244 539.744 74.250 303.989 592.397 −61.886 

600 513.291 776.150 571.883 122.560 298.658 650.607 −56.639 

700 563.233 859.168 607.055 176.479 294.778 709.596 −52.950 

800 603.514 937.099 643.492 234.886 292.173 769.039 −50.212 

900 636.517 1010.150 680.217 296.940 290.674 828.737 −48.098 

1000 663.909 1078.675 716.673 362.003 290.126 888.559 −46.413 

1100 686.871 1143.061 752.538 429.575 290.350 948.405 −45.035 

1200 706.272 1203.681 787.633 499.258 291.217 1008.187 −43.884 

1300 722.772 1260.882 821.857 570.733 292.565 1067.885 −42.907 

1400 736.887 1314.975 855.166 643.734 294.278 1127.468 −42.065 

1500 749.025 1366.240 887.544 718.044 296.279 1186.919 −41.331 

1600 759.518 1414.924 918.996 793.484 298.457 1246.224 −40.684 

1700 768.631 1461.249 949.542 869.902 300.745 1305.368 −40.108 

1800 776.583 1505.413 979.207 947.171 303.079 1364.428 −39.594 

1900 783.554 1547.591 1008.020 1025.186 305.430 1423.316 −39.129 

2000 789.690 1587.942 1036.015 1103.854 307.750 1482.101 −38.708 

2100 795.114 1626.605 1063.224 1183.100 309.975 1540.760 −38.324 

2200 799.927 1663.707 1089.681 1262.857 312.101 1599.320 −37.972 

2300 804.214 1699.361 1115.419 1343.068 314.123 1657.782 −37.649 

2400 808.047 1733.671 1140.469 1423.684 315.982 1716.123 −37.350 

2500 811.486 1766.728 1164.862 1504.664 317.687 1774.480 −37.075 

2600 814.580 1798.616 1188.628 1585.970 319.207 1832.679 −36.818 

2700 817.374 1829.412 1211.793 1667.570 320.545 1890.878 −36.580 

2800 819.904 1859.185 1234.386 1749.436 321.680 1949.053 −36.359 

2900 822.201 1887.997 1256.430 1831.543 322.587 2007.146 −36.152 

3000 824.293 1915.906 1277.950 1913.870 323.300 2065.231 −35.958 

3100 826.202 1942.966 1298.968 1996.396 323.759 2123.239 −35.776 

3200 827.949 1969.225 1319.505 2079.105 323.993 2181.292 −35.605 

3300 829.552 1994.728 1339.582 2161.981 323.990 2239.370 −35.446 

3400 831.025 2019.514 1359.217 2245.011 323.727 2297.388 −35.294 

3500 832.382 2043.624 1378.429 2328.182 323.206 2355.402 −35.152 

3600 833.635 2067.090 1397.234 2411.484 322.445 2413.500 −35.018 

3700 834.794 2089.947 1415.648 2494.906 321.419 2471.640 −34.893 

3800 835.867 2112.224 1433.687 2578.440 320.105 2529.760 −34.773 

3900 836.864 2133.949 1451.365 2662.077 318.539 2587.882 −34.660 

4000 837.790 2155.148 1468.696 2745.810 316.704 2646.154 −34.555 

4100 838.653 2175.846 1485.692 2829.633 314.574 2704.417 −34.454 

4200 839.458 2196.066 1502.366 2913.539 312.170 2762.728 −34.359 

4300 840.210 2215.827 1518.729 2997.523 309.479 2821.030 −34.268 

4400 840.914 2235.152 1534.793 3081.579 306.512 2879.471 −34.183 

4500 841.573 2254.057 1550.567 3165.704 303.277 2938.028 −34.103 

4600 842.191 2272.560 1566.062 3249.892 299.734 2996.661 −34.027 

4700 842.772 2290.679 1581.287 3334.141 295.895 3055.288 −33.955 

4800 843.318 2308.428 1596.252 3418.446 291.796 3114.081 −33.887 

4900 843.832 2325.822 1610.964 3502.803 287.380 3172.858 −33.822 

5000 844.317 2342.875 1625.432 3587.211 282.720 3231.876 −33.762 

219
 
3.102. 1H-Indeno[1,2-b]anthracene
 

Other names: 2,3-β-Naphthofluorene 

lin-Naphthofluorene 

Formula: C21H14 

Mass: 266.336 g/mol 

CAS Number: 248-93-1 

Point Group: Cs 

Length: 16.08 Å 

Width: 7.936 Å 

Breadth: 4.176 Å 

L/B Ratio: 2.026 

Cartesian coordinates:

C -5.7936 0.2300 0.0000 C 1.3949 1.2449 0.0000 H -4.8691 2.1629 -0.0000

C -5.5977 -1.1807 0.0000 C 1.5925 -0.1890 -0.0000 H -1.7485 -2.4508 0.0000

C -4.3418 -1.7044 0.0000 C 2.7269 1.9413 0.0000 H -2.4367 2.5012 -0.0000

C -4.7279 1.0762 -0.0000 C 3.7082 0.8034 0.0000 H 0.6887 -2.1344 -0.0000

C -3.3917 0.5614 -0.0000 C 3.0319 -0.4390 -0.0000 H -0.0124 2.8620 0.0000

C -3.1964 -0.8449 0.0000 C 3.7363 -1.6306 -0.0000 H 2.8511 2.5880 0.8883

C -1.8975 -1.3639 0.0000 C 5.1321 -1.5742 -0.0000 H 2.8511 2.5880 -0.8883

C -2.2832 1.4150 -0.0000 C 5.7971 -0.3541 0.0000 H 3.2106 -2.5909 -0.0000

C -0.9877 0.8986 -0.0000 C 5.0892 0.8515 0.0000 H 5.7075 -2.5058 -0.0000

C -0.7916 -0.5133 -0.0000 H -6.8172 0.6185 0.0000 H 6.8919 -0.3332 0.0000

C 0.5424 -1.0484 -0.0000 H -6.4768 -1.8334 0.0000 H 5.6175 1.8097 0.0000

C 0.1505 1.7789 0.0000 H -4.1814 -2.7885 0.0000

220
 
Table 3.102: Table of thermodynamic data as a function of temperature for 1H-Indeno[1,2­

b]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.144 335.465 335.465 ∞

100 91.719 326.542 679.033 −35.249 359.303 399.157 −208.494 

200 175.948 414.469 524.889 −22.084 346.764 443.992 −115.956 

250 225.755 459.030 507.241 −12.053 340.807 468.988 −97.988 

298.15 274.830 502.993 502.993 0.000 335.465 494.173 −86.575 

300 276.700 504.699 502.998 0.510 335.269 495.157 −86.213 

350 325.993 551.089 506.550 15.589 330.313 522.207 −77.934 

400 371.868 597.658 515.029 33.052 325.985 549.916 −71.810 

450 413.522 643.906 526.784 52.705 322.223 578.137 −67.107 

500 450.830 689.443 540.780 74.332 318.958 606.767 −63.387 

600 513.592 777.410 572.952 122.675 313.660 664.854 −57.879 

700 563.486 860.470 608.154 176.622 309.808 723.714 −54.003 

800 603.731 938.433 644.618 235.052 307.226 783.025 −51.125 

900 636.707 1011.508 681.368 297.126 305.748 842.588 −48.902 

1000 664.077 1080.052 717.845 362.207 305.217 902.274 −47.129 

1100 687.022 1144.453 753.730 429.794 305.458 961.981 −45.680 

1200 706.408 1205.086 788.842 499.493 306.339 1021.623 −44.469 

1300 722.895 1262.297 823.082 570.980 307.700 1081.180 −43.441 

1400 736.999 1316.399 856.404 643.992 309.425 1140.622 −42.556 

1500 749.128 1367.670 888.795 718.314 311.436 1199.930 −41.784 

1600 759.612 1416.361 920.259 793.763 313.624 1259.091 −41.104 

1700 768.718 1462.692 950.815 870.190 315.920 1318.092 −40.499 

1800 776.663 1506.860 980.489 947.468 318.263 1377.007 −39.959 

1900 783.627 1549.043 1009.311 1025.490 320.622 1435.750 −39.471 

2000 789.758 1589.397 1037.314 1104.166 322.949 1494.389 −39.029 

2100 795.177 1628.063 1064.531 1183.418 325.180 1552.903 −38.626 

2200 799.986 1665.168 1090.995 1263.181 327.313 1611.317 −38.257 

2300 804.269 1700.825 1116.739 1343.398 329.340 1669.633 −37.918 

2400 808.099 1735.137 1141.795 1424.020 331.205 1727.828 −37.604 

2500 811.534 1768.196 1166.194 1505.004 332.915 1786.037 −37.316 

2600 814.625 1800.086 1189.965 1586.315 334.439 1844.090 −37.047 

2700 817.416 1830.884 1213.136 1667.919 335.782 1902.142 −36.798 

2800 819.944 1860.657 1235.733 1749.789 336.921 1960.169 −36.567 

2900 822.238 1889.471 1257.781 1831.900 337.832 2018.115 −36.349 

3000 824.328 1917.382 1279.305 1914.230 338.548 2076.053 −36.147 

3100 826.235 1944.443 1300.327 1996.760 339.010 2133.913 −35.955 

3200 827.981 1970.703 1320.868 2079.472 339.248 2191.818 −35.777 

3300 829.582 1996.206 1340.948 2162.351 339.247 2249.749 −35.610 

3400 831.053 2020.994 1360.587 2245.384 338.987 2307.619 −35.452 

3500 832.409 2045.104 1379.802 2328.558 338.469 2365.484 −35.302 

3600 833.660 2068.571 1398.610 2411.862 337.710 2423.434 −35.162 

3700 834.818 2091.429 1417.027 2495.287 336.687 2481.427 −35.031 

3800 835.890 2113.706 1435.069 2578.823 335.376 2539.398 −34.906 

3900 836.885 2135.432 1452.749 2662.462 333.812 2597.372 −34.787 

4000 837.811 2156.632 1470.082 2746.198 331.979 2655.496 −34.677 

4100 838.673 2177.330 1487.081 2830.022 329.851 2713.610 −34.571 

4200 839.477 2197.550 1503.757 2913.930 327.449 2771.773 −34.471 

4300 840.228 2217.312 1520.122 2997.916 324.760 2829.927 −34.376 

4400 840.931 2236.637 1536.188 3081.974 321.795 2888.219 −34.287 

4500 841.589 2255.542 1551.964 3166.101 318.561 2946.627 −34.203 

4600 842.207 2274.046 1567.461 3250.291 315.020 3005.112 −34.123 

4700 842.787 2292.165 1582.689 3334.541 311.182 3063.590 −34.047 

4800 843.333 2309.915 1597.655 3418.847 307.085 3122.234 −33.976 

4900 843.846 2327.309 1612.369 3503.206 302.671 3180.862 −33.908 

5000 844.331 2344.362 1626.839 3587.615 298.012 3239.733 −33.845 

221
 
3.103. 5H-Dibenzo[c,mn]phenanthrene
 

Other names: Ceranthrene 

H-Naphth[3,2,1-de]anthrene 

Formula: C21H14 

Mass: 266.336 g/mol 

CAS Number: 192-11-0 

Point Group: C1 

Length: 11.96 Å 

Width: 11.34 Å 

Breadth: 5.462 Å 

L/B Ratio: 1.054 

Cartesian coordinates:

C 1.3350 2.2163 0.5702 C -2.3856 -1.3333 0.3190 H -0.6087 2.8357 -0.5911

C 1.2406 0.9213 0.0446 C -1.1499 -1.9733 0.2291 H -3.2891 -1.9172 0.5342

C 2.4327 0.2660 -0.3082 C -3.7687 0.6681 0.0759 H -1.9530 -3.9606 0.6188

C 3.6595 0.9242 -0.2060 C -3.8927 1.9964 -0.1829 H 0.2445 -5.1007 0.3546

C 3.7248 2.2233 0.2777 C -2.7324 2.7783 -0.4381 H 2.2481 -3.8069 -0.3060

C 2.5580 2.8626 0.6813 C -1.4944 2.2164 -0.3926 H 2.3969 -1.1628 -1.8838

C 2.4207 -1.1490 -0.7733 C 1.3094 -3.2703 -0.1274 H 3.3645 -1.6564 -0.4845

C 1.2460 -1.9125 -0.2677 C 0.1530 -4.0171 0.2278 H 4.5791 0.4055 -0.5008

C 0.0193 -1.2078 -0.0205 C -1.0460 -3.3938 0.3805 H 4.6893 2.7354 0.3528

C -0.0388 0.2029 -0.0439 H -2.8544 3.8402 -0.6757 H 2.6022 3.8769 1.0913

C -1.3059 0.8255 -0.1000 H -4.8749 2.4791 -0.2069 H 0.4258 2.7394 0.8974

C -2.4791 0.0419 0.0997 H -4.6517 0.0460 0.2627

222
 
Table 3.103: Table of thermodynamic data as a function of temperature for 5HDibenzo[c,mn]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.459 363.821 363.821 ∞

100 88.609 318.368 667.004 −34.864 388.044 428.715 −223.933 

200 174.260 404.697 514.299 −21.920 375.283 474.465 −123.915 

250 224.100 448.888 496.776 −11.972 369.243 499.960 −104.459 

298.15 273.133 492.556 492.556 0.000 363.821 525.640 −92.088 

300 275.002 494.251 492.561 0.507 363.621 526.643 −91.695 

350 324.304 540.379 496.091 15.501 358.580 554.223 −82.711 

400 370.250 586.727 504.525 32.881 354.170 582.473 −76.062 

450 412.015 632.790 516.222 52.456 350.329 611.245 −70.950 

500 449.448 678.175 530.155 74.010 346.992 640.435 −66.904 

600 512.450 765.911 562.199 122.228 341.568 699.660 −60.910 

700 562.535 848.811 597.282 176.070 337.611 759.680 −56.687 

800 602.922 926.656 633.641 234.412 334.942 820.163 −53.550 

900 636.004 999.642 670.296 296.412 333.388 880.908 −51.126 

1000 663.457 1068.117 706.691 361.426 332.792 941.784 −49.193 

1100 686.467 1132.461 742.502 428.955 332.974 1002.687 −47.613 

1200 705.908 1193.049 777.548 498.601 333.802 1063.531 −46.293 

1300 722.441 1250.222 811.729 570.040 335.116 1124.294 −45.174 

1400 736.585 1304.291 844.999 643.009 336.797 1184.944 −44.210 

1500 748.749 1355.536 877.342 717.291 338.769 1245.465 −43.370 

1600 759.265 1404.203 908.762 792.704 340.920 1305.841 −42.630 

1700 768.398 1450.513 939.279 869.098 343.184 1366.058 −41.973 

1800 776.369 1494.664 968.917 946.345 345.496 1426.192 −41.386 

1900 783.355 1536.832 997.706 1024.339 347.827 1486.155 −40.856 

2000 789.506 1577.172 1025.678 1102.988 350.127 1546.017 −40.377 

2100 794.943 1615.827 1052.866 1182.216 352.334 1605.753 −39.940 

2200 799.768 1652.921 1079.304 1261.957 354.444 1665.391 −39.541 

2300 804.067 1688.569 1105.024 1342.152 356.450 1724.932 −39.174 

2400 807.909 1722.872 1130.058 1422.755 358.295 1784.354 −38.835 

2500 811.357 1755.924 1154.435 1503.721 359.987 1843.790 −38.523 

2600 814.460 1787.807 1178.186 1585.015 361.494 1903.070 −38.232 

2700 817.261 1818.599 1201.338 1666.603 362.821 1962.350 −37.963 

2800 819.797 1848.367 1223.918 1748.458 363.945 2021.606 −37.713 

2900 822.101 1877.176 1245.950 1830.555 364.841 2080.781 −37.478 

3000 824.198 1905.082 1267.458 1912.871 365.545 2139.949 −37.259 

3100 826.113 1932.139 1288.465 1995.388 365.994 2199.039 −37.053 

3200 827.865 1958.395 1308.992 2078.088 366.220 2258.175 −36.860 

3300 829.472 1983.895 1329.060 2160.956 366.208 2317.337 −36.680 

3400 830.949 2008.679 1348.686 2243.979 365.937 2376.438 −36.509 

3500 832.310 2032.786 1367.889 2327.142 365.409 2435.535 −36.348 

3600 833.567 2056.251 1386.685 2410.437 364.641 2494.717 −36.197 

3700 834.728 2079.106 1405.092 2493.853 363.608 2553.941 −36.054 

3800 835.805 2101.381 1423.123 2577.380 362.289 2613.145 −35.919 

3900 836.805 2123.105 1440.794 2661.011 360.716 2672.352 −35.791 

4000 837.734 2144.303 1458.118 2744.739 358.875 2731.708 −35.672 

4100 838.599 2164.999 1475.108 2828.556 356.739 2791.056 −35.558 

4200 839.407 2185.217 1491.775 2912.456 354.330 2850.452 −35.450 

4300 840.161 2204.978 1508.132 2996.435 351.635 2909.839 −35.347 

4400 840.866 2224.301 1524.190 3080.487 348.663 2969.364 −35.250 

4500 841.528 2243.205 1539.959 3164.607 345.423 3029.006 −35.159 

4600 842.148 2261.708 1555.449 3248.791 341.876 3088.725 −35.073 

4700 842.730 2279.826 1570.669 3333.035 338.032 3148.437 −34.990 

4800 843.278 2297.574 1585.629 3417.336 333.930 3208.315 −34.913 

4900 843.794 2314.967 1600.336 3501.690 329.509 3268.178 −34.838 

5000 844.280 2332.019 1614.800 3586.094 324.845 3328.282 −34.770 

223
 
3.104. 8H-Dibenzo[b,mn]phenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

8H-meso-α-Naphthanthrene 

C21H14 

266.336 g/mol 

6542-08-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.81 Å 

10.33 Å 

4.171 Å 

1.337 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-2.7477

-3.7296

-4.5987

-4.1044

-2.3338

-1.8424

-0.4298

-1.3985

0.4112

-0.9664

-1.8580

-0.0133

-2.4065

0.2043

-0.8623

-2.1776

-0.0061

-1.3222

-1.5532

1.0972

3.2276

3.4787

2.4303

0.8413

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

0.4627

2.3652

0.8899

2.8120

1.9063

2.4017

3.7658

4.6629

4.1867

-2.3558

-4.1036

-5.6804

-0.5217

1.7180

1.9284

0.2972

-0.7701

-2.0814

-2.3267

-1.2618

0.0410

-3.4299

1.2395

-0.6931

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

-4.8073

-0.0684

1.1135

-1.3273

-2.9437

2.7992

2.7992

1.6883

4.1371

5.7409

4.8907

-3.0170

-2.5944

4.0690

4.5123

2.6116

2.2280

2.2280

-2.9197

-3.3566

-1.4521

0.8810

-0.0000

0.0000

0.0000

0.0000

0.0000

0.8859

-0.8859

0.0000

0.0000

0.0000

-0.0000

224
 
Table 3.104: Table of thermodynamic data as a function of temperature for 8HDibenzo[b,mn]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.975 321.826 321.826 ∞

100 91.422 326.994 677.563 −35.057 345.856 385.665 −201.446 

200 175.060 414.605 524.307 −21.940 333.268 430.469 −112.425 

250 224.261 458.902 506.778 −11.969 327.252 455.465 −95.162 

298.15 272.871 502.560 502.560 0.000 321.826 480.662 −84.208 

300 274.726 504.254 502.565 0.507 321.625 481.647 −83.860 

350 323.749 550.317 506.091 15.479 316.564 508.728 −75.922 

400 369.531 596.578 514.511 32.827 312.121 536.483 −70.056 

450 411.212 642.551 526.188 52.363 308.242 564.765 −65.555 

500 448.616 687.850 540.097 73.877 304.863 593.469 −61.998 

600 511.646 775.436 572.083 122.012 299.357 651.735 −56.737 

700 561.808 858.216 607.106 175.777 295.324 710.808 −53.040 

800 602.283 935.970 643.406 234.051 292.586 770.355 −50.298 

900 635.448 1008.886 680.008 295.991 290.973 830.173 −48.181 

1000 662.973 1077.306 716.352 360.953 290.324 890.127 −46.495 

1100 686.045 1141.607 752.119 428.437 290.461 950.114 −45.116 

1200 705.539 1202.160 787.124 498.043 291.250 1010.045 −43.965 

1300 722.117 1259.306 821.269 569.448 292.529 1069.898 −42.988 

1400 736.298 1313.353 854.505 642.387 294.180 1129.641 −42.147 

1500 748.494 1364.578 886.817 716.642 296.124 1189.257 −41.413 

1600 759.036 1413.230 918.210 792.031 298.251 1248.729 −40.766 

1700 768.193 1459.527 948.702 868.403 300.494 1308.044 −40.190 

1800 776.184 1503.667 978.317 945.631 302.786 1367.277 −39.677 

1900 783.188 1545.825 1007.085 1023.607 305.099 1426.341 −39.212 

2000 789.353 1586.157 1035.037 1102.240 307.384 1485.303 −38.791 

2100 794.804 1624.805 1062.208 1181.453 309.576 1544.142 −38.408 

2200 799.640 1661.893 1088.629 1261.180 311.673 1602.883 −38.056 

2300 803.949 1697.535 1114.333 1341.364 313.667 1661.527 −37.734 

2400 807.801 1731.834 1139.352 1421.955 315.501 1720.051 −37.435 

2500 811.256 1764.881 1163.717 1502.911 317.182 1778.592 −37.161 

2600 814.366 1796.761 1187.455 1584.195 318.680 1836.976 −36.905 

2700 817.174 1827.549 1210.595 1665.774 319.997 1895.362 −36.667 

2800 819.717 1857.314 1233.164 1747.621 321.113 1953.722 −36.446 

2900 822.025 1886.120 1255.186 1829.710 322.001 2012.003 −36.239 

3000 824.127 1914.024 1276.684 1912.019 322.698 2070.276 −36.046 

3100 826.046 1941.079 1297.682 1994.529 323.140 2128.473 −35.864 

3200 827.802 1967.333 1318.200 2077.223 323.360 2186.714 −35.694 

3300 829.413 1992.830 1338.259 2160.085 323.341 2244.983 −35.534 

3400 830.894 2017.613 1357.878 2243.101 323.065 2303.190 −35.383 

3500 832.258 2041.719 1377.073 2326.260 322.531 2361.394 −35.241 

3600 833.517 2065.182 1395.863 2409.549 321.758 2419.683 −35.108 

3700 834.681 2088.036 1414.263 2492.960 320.721 2478.014 −34.983 

3800 835.760 2110.310 1432.288 2576.482 319.396 2536.326 −34.864 

3900 836.762 2132.032 1449.953 2660.109 317.819 2594.639 −34.751 

4000 837.693 2153.229 1467.271 2743.833 315.974 2653.103 −34.645 

4100 838.561 2173.924 1484.255 2827.646 313.835 2711.558 −34.545 

4200 839.370 2194.142 1500.917 2911.543 311.422 2770.061 −34.450 

4300 840.126 2213.901 1517.269 2995.518 308.723 2828.556 −34.359 

4400 840.833 2233.224 1533.322 3079.566 305.747 2887.189 −34.275 

4500 841.495 2252.127 1549.086 3163.683 302.504 2945.939 −34.195 

4600 842.117 2270.629 1564.572 3247.864 298.954 3004.766 −34.119 

4700 842.701 2288.746 1579.788 3332.105 295.107 3063.585 −34.047 

4800 843.250 2306.494 1594.743 3416.403 291.002 3122.572 −33.980 

4900 843.766 2323.886 1609.447 3500.754 286.579 3181.542 −33.915 

5000 844.254 2340.937 1623.906 3585.155 281.912 3240.755 −33.855 

225
 
3.105. 1H-Dibenzo[b,mn]phenanthrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1H-meso-α-Naphthanthrene 

C21H14 

266.336 g/mol 

198-30-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.86 Å 

10.30 Å 

4.176 Å 

1.346 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

3.8350

4.7160

4.2140

2.4864

1.9120

2.7985

2.2906

0.9138

0.3974

-0.9442

-1.8488

0.5193

-2.2105

-1.0931

0.1704

-2.0308

-0.7166

0.3941

1.6946

1.9160

3.2522

3.4717

2.3778

-0.4959

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

0.0154

-1.4001

-0.4054

-1.8610

-2.3387

-3.7225

-4.6122

-4.1325

-2.7654

4.2642

5.7963

4.8788

0.8123

1.0833

-1.6668

-1.3531

-0.0385

0.1844

-0.8781

-2.1858

-2.4199

-3.2180

-1.2707

1.0418

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

-0.0000

-0.0000

-0.0000

H

H

H

H

H

H

H

H

H

H

H

1.8240

2.9798

1.1075

-1.3487

-2.9309

-0.1868

-0.1868

-4.0939

-5.6906

-4.8332

-2.3860

-2.9045

2.5483

4.0869

4.4891

2.5807

-2.2977

-2.2977

1.2208

-0.6898

-3.0269

-3.4481

0.0000

0.0000

0.0000

0.0000

0.0000

0.8885

-0.8885

-0.0000

-0.0000

-0.0000

0.0000

226
 
Table 3.105: Table of thermodynamic data as a function of temperature for 1HDibenzo[b,mn]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.189 346.013 346.013 ∞

100 91.833 331.240 683.109 −35.187 369.913 409.297 −213.791 

200 175.768 419.215 529.296 −22.016 357.380 453.658 −118.481 

250 225.049 463.680 511.708 −12.007 351.401 478.420 −99.958 

298.15 273.647 507.477 507.477 0.000 346.013 503.384 −88.189 

300 275.501 509.175 507.482 0.508 345.814 504.359 −87.815 

350 324.457 555.353 511.017 15.518 340.790 531.191 −79.274 

400 370.155 601.704 519.457 32.899 336.380 558.693 −72.956 

450 411.753 647.746 531.158 52.464 332.531 586.716 −68.103 

500 449.083 693.097 545.091 74.003 329.177 615.159 −64.264 

600 512.003 780.758 577.127 122.179 323.712 672.896 −58.580 

700 562.094 863.588 612.193 175.976 319.710 731.434 −54.579 

800 602.522 941.377 648.531 234.276 316.999 790.443 −51.610 

900 635.655 1014.319 685.166 296.238 315.407 849.718 −49.315 

1000 663.157 1082.759 721.539 361.220 314.778 909.128 −47.487 

1100 686.211 1147.077 757.330 428.722 314.933 968.569 −45.993 

1200 705.689 1207.644 792.358 498.343 315.738 1027.952 −44.745 

1300 722.254 1264.801 826.522 569.763 317.031 1087.256 −43.686 

1400 736.424 1318.858 859.776 642.715 318.695 1146.450 −42.774 

1500 748.610 1370.092 892.104 716.981 320.652 1205.514 −41.979 

1600 759.143 1418.750 923.512 792.382 322.790 1264.434 −41.279 

1700 768.292 1465.054 954.016 868.764 325.042 1323.197 −40.656 

1800 776.275 1509.199 983.643 946.001 327.344 1381.878 −40.100 

1900 783.272 1551.362 1012.422 1023.986 329.666 1440.388 −39.598 

2000 789.432 1591.698 1040.384 1102.628 331.959 1498.796 −39.144 

2100 794.876 1630.349 1067.564 1181.848 334.159 1557.081 −38.729 

2200 799.708 1667.441 1093.994 1261.582 336.263 1615.267 −38.351 

2300 804.012 1703.086 1119.706 1341.772 338.263 1673.356 −38.002 

2400 807.860 1737.387 1144.733 1422.370 340.103 1731.325 −37.681 

2500 811.311 1770.437 1169.104 1503.331 341.790 1789.310 −37.385 

2600 814.418 1802.318 1192.849 1584.620 343.293 1847.139 −37.109 

2700 817.223 1833.108 1215.995 1666.205 344.615 1904.968 −36.853 

2800 819.762 1862.875 1238.570 1748.056 345.735 1962.773 −36.615 

2900 822.068 1891.683 1260.597 1830.149 346.629 2020.498 −36.392 

3000 824.168 1919.588 1282.101 1912.463 347.329 2078.215 −36.184 

3100 826.085 1946.644 1303.103 1994.977 347.775 2135.854 −35.988 

3200 827.839 1972.899 1323.626 2077.674 347.999 2193.540 −35.805 

3300 829.447 1998.398 1343.689 2160.540 347.984 2251.251 −35.634 

3400 830.926 2023.182 1363.312 2243.559 347.711 2308.902 −35.471 

3500 832.289 2047.289 1382.511 2326.721 347.180 2366.549 −35.318 

3600 833.546 2070.753 1401.304 2410.014 346.410 2424.281 −35.175 

3700 834.709 2093.607 1419.708 2493.427 345.375 2482.055 −35.040 

3800 835.787 2115.882 1437.736 2576.953 344.054 2539.809 −34.911 

3900 836.787 2137.605 1455.404 2660.582 342.479 2597.565 −34.790 

4000 837.718 2158.802 1472.725 2744.308 340.637 2655.472 −34.676 

4100 838.584 2179.499 1489.712 2828.123 338.500 2713.369 −34.568 

4200 839.392 2199.716 1506.377 2912.023 336.089 2771.315 −34.466 

4300 840.147 2219.476 1522.732 2996.000 333.392 2829.252 −34.368 

4400 840.853 2238.799 1538.788 3080.050 330.419 2887.328 −34.276 

4500 841.515 2257.703 1554.554 3164.169 327.177 2945.520 −34.190 

4600 842.135 2276.205 1570.042 3248.352 323.629 3003.789 −34.108 

4700 842.718 2294.323 1585.260 3332.595 319.784 3062.051 −34.030 

4800 843.267 2312.071 1600.218 3416.895 315.681 3120.480 −33.957 

4900 843.783 2329.464 1614.923 3501.247 311.260 3178.893 −33.887 

5000 844.270 2346.515 1629.385 3585.650 306.594 3237.547 −33.822 

227
 
3.106. 7H-Dibenz[a,kl]anthracene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzobenzanthrene 

C21H14 

266.336 g/mol 

194-83-2 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.99 Å 

9.380 Å 

5.128 Å 

1.385 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-4.6430

-4.3703

-2.2842

-3.5799

-1.9591

-3.0295

-2.7708

-1.4843

-0.6140

-0.3991

0.9614

2.0629

-1.0209

0.2839

-1.5355

-1.9348

-0.1993

0.7200

2.0979

2.5422

0.2655

1.6304

2.2414

1.3129

-0.4343

-0.1278

-0.4020

-0.5927

-0.0390

0.0476

0.2762

0.3444

0.1808

0.2726

0.2972

-0.0713

C

C

C

C

C

C

C

C

C

H

H

H

3.2990

4.3836

4.2301

0.5496

1.8518

2.9640

2.8086

1.5903

0.4623

-5.6738

-5.1806

-1.4763

1.8043

0.9265

-0.4199

-0.6277

-0.0889

-0.9500

-2.3301

-2.8026

-1.9539

-1.3626

1.0146

-2.2665

-0.4207

-0.6318

-0.4367

0.2906

0.0327

-0.0725

0.2244

0.6267

0.6547

-0.5710

-0.0229

-0.5430

H

H

H

H

H

H

H

H

H

H

H

-3.8030

-3.6137

-1.2703

0.9742

1.1623

3.4575

5.3529

5.0770

3.6777

1.4671

-0.5019

-2.9688

2.7926

3.6105

3.1263

2.6326

2.8839

1.3397

-1.1051

-2.9930

-3.8526

-2.3898

-0.8760

0.3660

0.4663

-0.3736

1.3174

-0.5194

-0.9291

-0.5542

0.1494

0.9123

0.9502

228
 
Table 3.106: Table of thermodynamic data as a function of temperature for 7HDibenz[a,kl]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.677 354.313 354.313 ∞

100 89.537 322.771 672.033 −34.926 378.474 418.705 −218.704 

200 174.497 409.428 519.126 −21.939 365.757 463.992 −121.180 

250 224.295 453.668 501.590 −11.980 359.728 489.249 −102.221 

298.15 273.277 497.366 497.366 0.000 354.313 514.698 −90.171 

300 275.144 499.063 497.372 0.507 354.113 515.692 −89.788 

350 324.392 545.209 500.904 15.507 349.079 543.031 −81.041 

400 370.293 591.565 509.340 32.890 344.671 571.039 −74.569 

450 412.025 637.631 521.040 52.466 340.832 599.570 −69.595 

500 449.436 683.016 534.975 74.020 337.495 628.517 −65.659 

600 512.416 770.748 567.022 122.236 332.069 687.259 −59.830 

700 562.496 853.641 602.107 176.074 328.108 746.795 −55.725 

800 602.885 931.482 638.466 234.413 325.435 806.795 −52.677 

900 635.972 1004.464 675.121 296.408 323.878 867.058 −50.322 

1000 663.429 1072.935 711.515 361.420 323.278 927.452 −48.444 

1100 686.444 1137.277 747.326 428.947 323.458 987.874 −46.909 

1200 705.889 1197.863 782.371 498.590 324.284 1048.236 −45.628 

1300 722.426 1255.035 816.552 570.028 325.596 1108.517 −44.540 

1400 736.572 1309.103 849.821 642.996 327.276 1168.687 −43.603 

1500 748.739 1360.347 882.163 717.276 329.246 1228.726 −42.787 

1600 759.255 1409.013 913.583 792.688 331.396 1288.621 −42.068 

1700 768.390 1455.323 944.099 869.081 333.659 1348.357 −41.429 

1800 776.362 1499.474 973.736 946.328 335.971 1408.010 −40.859 

1900 783.349 1541.641 1002.524 1024.321 338.301 1467.492 −40.343 

2000 789.501 1581.981 1030.496 1102.970 340.601 1526.873 −39.877 

2100 794.939 1620.635 1057.684 1182.197 342.807 1586.129 −39.452 

2200 799.764 1657.729 1084.121 1261.937 344.917 1645.286 −39.063 

2300 804.063 1693.377 1109.841 1342.133 346.923 1704.346 −38.706 

2400 807.906 1727.680 1134.874 1422.735 348.768 1763.286 −38.376 

2500 811.354 1760.732 1159.251 1503.701 350.459 1822.242 −38.073 

2600 814.457 1792.615 1183.002 1584.994 351.966 1881.041 −37.790 

2700 817.259 1823.406 1206.154 1666.582 353.292 1939.841 −37.528 

2800 819.795 1853.175 1228.733 1748.437 354.416 1998.616 −37.284 

2900 822.099 1881.983 1250.765 1830.533 355.312 2057.310 −37.055 

3000 824.197 1909.890 1272.273 1912.850 356.016 2115.997 −36.842 

3100 826.111 1936.946 1293.280 1995.366 356.465 2174.607 −36.641 

3200 827.863 1963.203 1313.807 2078.067 356.691 2233.262 −36.454 

3300 829.471 1988.702 1333.874 2160.934 356.678 2291.943 −36.278 

3400 830.948 2013.487 1353.499 2243.956 356.407 2350.563 −36.111 

3500 832.309 2037.594 1372.702 2327.120 355.879 2409.180 −35.954 

3600 833.565 2061.058 1391.499 2410.415 355.111 2467.881 −35.807 

3700 834.727 2083.913 1409.905 2493.830 354.078 2526.625 −35.669 

3800 835.804 2106.188 1427.937 2577.357 352.758 2585.348 −35.537 

3900 836.804 2127.912 1445.607 2660.988 351.185 2644.073 −35.413 

4000 837.733 2149.110 1462.931 2744.716 349.345 2702.949 −35.296 

4100 838.599 2169.806 1479.920 2828.533 347.209 2761.816 −35.185 

4200 839.406 2190.024 1496.588 2912.433 344.799 2820.731 −35.080 

4300 840.160 2209.785 1512.945 2996.412 342.104 2879.637 −34.980 

4400 840.866 2229.108 1529.003 3080.464 339.132 2938.683 −34.886 

4500 841.527 2248.012 1544.771 3164.584 335.892 2997.844 −34.797 

4600 842.147 2266.515 1560.261 3248.768 332.345 3057.082 −34.714 

4700 842.729 2284.633 1575.481 3333.012 328.501 3116.313 −34.633 

4800 843.277 2302.381 1590.441 3417.313 324.399 3175.711 −34.558 

4900 843.793 2319.774 1605.148 3501.666 319.978 3235.092 −34.486 

5000 844.279 2336.826 1619.612 3586.070 315.314 3294.716 −34.419 

229
 
3.107. 4H-Dibenz[a,kl]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

194-85-4 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.05 Å 

9.446 Å 

4.824 Å 

1.382 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

2.9603

2.8022

1.5245

0.4197

0.5269

1.8275

2.0128

0.9400

-0.3803

-0.6193

-1.4537

-2.7366

-0.9585

-2.3089

-2.8297

-2.0144

-0.6362

-0.1039

1.3147

2.1489

1.6240

0.2458

2.5530

2.1206

-0.0133

-0.2490

-0.4980

-0.4533

-0.1496

0.0018

0.1187

-0.0055

-0.1266

-0.0694

-0.3059

-0.3696

C

C

C

C

C

C

C

C

C

H

H

H

-3.0357

-1.9943

-4.3891

-4.7117

-3.6862

-2.3685

4.3377

4.4216

3.3517

-5.7571

-5.1763

-1.5903

0.7413

-0.1895

0.3337

-0.9561

-1.8689

-1.4933

-0.4259

1.0444

1.8442

-1.2758

1.0673

-2.2226

-0.1423

0.0644

-0.0706

0.2689

0.5709

0.4743

0.2100

0.3756

0.3263

0.3246

-0.2797

0.7371

H

H

H

H

H

H

H

H

H

H

H

-3.9469

-3.5620

-1.2129

1.0745

3.6728

1.4150

-0.5652

3.4478

5.4238

4.7711

4.9872

-2.8832

2.8170

3.6174

3.2379

-2.9738

-3.8934

-2.4472

2.9299

1.4548

-0.9128

-0.7249

0.8908

-0.5565

-0.4117

0.0105

-0.2617

-0.7342

-0.6745

0.4457

0.5432

1.1087

-0.6394

230
 
Table 3.107: Table of thermodynamic data as a function of temperature for 4HDibenz[a,kl]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.880 368.443 368.443 ∞

100 90.261 322.645 673.633 −35.099 392.431 432.675 −226.001 

200 175.438 409.881 520.017 −22.027 379.799 477.944 −124.824 

250 225.201 454.328 502.414 −12.022 373.816 503.173 −105.130 

298.15 274.070 498.178 498.178 0.000 368.443 528.586 −92.604 

300 275.931 499.879 498.183 0.509 368.245 529.579 −92.206 

350 325.022 546.134 501.724 15.544 363.246 556.873 −83.107 

400 370.765 592.565 510.178 32.955 358.865 584.834 −76.370 

450 412.356 638.678 521.899 52.551 355.046 613.313 −71.190 

500 449.654 684.091 535.854 74.119 351.722 642.207 −67.090 

600 512.486 771.849 567.937 122.347 346.310 700.840 −61.012 

700 562.494 854.747 603.049 176.189 342.352 760.265 −56.731 

800 602.856 932.585 639.428 234.525 339.677 820.155 −53.550 

900 635.938 1005.563 676.099 296.518 338.117 880.308 −51.091 

1000 663.399 1074.031 712.504 361.526 337.514 940.592 −49.130 

1100 686.421 1138.370 748.325 429.050 337.691 1000.905 −47.528 

1200 705.874 1198.954 783.378 498.692 338.515 1061.158 −46.190 

1300 722.418 1256.125 817.565 570.128 339.826 1121.330 −45.055 

1400 736.570 1310.193 850.839 643.096 341.505 1181.390 −44.077 

1500 748.740 1361.437 883.186 717.376 343.476 1241.321 −43.226 

1600 759.261 1410.103 914.610 792.789 345.626 1301.106 −42.476 

1700 768.398 1456.414 945.130 869.182 347.890 1360.734 −41.809 

1800 776.371 1500.565 974.771 946.429 350.202 1420.277 −41.215 

1900 783.360 1542.732 1003.562 1024.424 352.533 1479.651 −40.678 

2000 789.512 1583.073 1031.536 1103.074 354.834 1538.922 −40.192 

2100 794.951 1621.728 1058.727 1182.302 357.042 1598.069 −39.749 

2200 799.776 1658.823 1085.167 1262.043 359.153 1657.117 −39.344 

2300 804.075 1694.471 1110.888 1342.240 361.160 1716.067 −38.972 

2400 807.918 1728.775 1135.923 1422.843 363.006 1774.898 −38.629 

2500 811.366 1761.827 1160.302 1503.811 364.698 1833.744 −38.313 

2600 814.469 1793.710 1184.055 1585.105 366.207 1892.434 −38.019 

2700 817.270 1824.502 1207.208 1666.694 367.534 1951.124 −37.746 

2800 819.807 1854.271 1229.789 1748.550 368.659 2009.790 −37.492 

2900 822.110 1883.080 1251.822 1830.648 369.557 2068.374 −37.255 

3000 824.207 1910.987 1273.331 1912.965 370.261 2126.951 −37.033 

3100 826.121 1938.044 1294.340 1995.483 370.711 2185.451 −36.824 

3200 827.873 1964.300 1314.868 2078.184 370.938 2243.997 −36.629 

3300 829.480 1989.800 1334.936 2161.053 370.927 2302.568 −36.446 

3400 830.957 2014.585 1354.563 2244.076 370.657 2361.078 −36.273 

3500 832.318 2038.692 1373.766 2327.241 370.129 2419.585 −36.110 

3600 833.574 2062.157 1392.564 2410.536 369.362 2478.176 −35.957 

3700 834.736 2085.012 1410.971 2493.952 368.330 2536.810 −35.813 

3800 835.812 2107.288 1429.003 2577.480 367.011 2595.424 −35.676 

3900 836.811 2129.011 1446.675 2661.112 365.439 2654.039 −35.546 

4000 837.740 2150.209 1463.999 2744.840 363.599 2712.805 −35.425 

4100 838.606 2170.906 1480.990 2828.658 361.464 2771.562 −35.309 

4200 839.413 2191.124 1497.658 2912.559 359.055 2830.367 −35.200 

4300 840.167 2210.885 1514.016 2996.539 356.361 2889.163 −35.096 

4400 840.872 2230.208 1530.074 3080.591 353.389 2948.098 −34.998 

4500 841.533 2249.113 1545.843 3164.712 350.150 3007.150 −34.905 

4600 842.153 2267.615 1561.334 3248.896 346.603 3066.278 −34.818 

4700 842.735 2285.733 1576.554 3333.141 342.760 3125.399 −34.734 

4800 843.283 2303.481 1591.514 3417.442 338.658 3184.686 −34.656 

4900 843.798 2320.875 1606.222 3501.796 334.238 3243.958 −34.580 

5000 844.284 2337.927 1620.686 3586.201 329.575 3303.471 −34.510 

231
 
3.108. 1H-Dibenz[a,kl]anthracene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Dehydro-8,9-trimethylene-1,2-benzanthracene 

C21H14 

266.336 g/mol 

194-84-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.23 Å 

9.563 Å 

4.181 Å 

1.383 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

4.7633

4.3707

2.4435

3.7829

1.9955

3.0066

2.6780

1.3922

0.5814

0.3208

-0.9683

-2.0747

-0.8478

0.4734

-1.5047

-1.8413

-0.1682

0.8195

2.2212

2.6107

0.2342

1.6423

2.1479

1.2889

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-3.3994

-4.4755

-4.2806

-0.5318

-1.8548

-3.0145

-2.8410

-1.6177

-0.3835

5.8239

5.1246

1.7285

1.8175

0.9798

-0.4209

-0.6263

-0.1068

-0.9545

-2.3959

-2.9293

-2.1135

-1.1175

1.2697

-2.3383

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

4.0794

3.4962

1.1250

-1.1349

-3.5308

-5.4963

-5.1578

-3.7421

-1.4729

0.2152

0.2152

-2.8956

2.9508

3.6744

3.2332

2.9055

1.3756

-1.0782

-3.0199

-4.0158

-2.4140

-2.4140

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.8910

-0.8910

232
 
Table 3.108: Table of thermodynamic data as a function of temperature for 1HDibenz[a,kl]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.619 389.459 389.459 ∞

100 88.195 324.581 673.534 −34.895 413.651 453.701 −236.984 

200 174.533 410.792 520.616 −21.965 400.877 498.840 −130.281 

250 224.589 455.072 503.058 −11.996 394.858 524.028 −109.487 

298.15 273.627 498.829 498.829 0.000 389.459 549.408 −96.252 

300 275.493 500.527 498.834 0.508 389.260 550.399 −95.831 

350 324.682 546.724 502.370 15.524 384.242 577.663 −86.210 

400 370.476 593.112 510.814 32.919 379.846 605.595 −79.081 

450 412.094 639.193 522.523 52.501 376.013 634.048 −73.597 

500 449.405 684.580 536.467 74.056 372.676 662.917 −69.253 

600 512.245 772.292 568.525 122.261 367.240 721.503 −62.811 

700 562.253 855.153 603.613 176.078 363.258 780.886 −58.269 

800 602.614 932.959 639.971 234.391 360.559 840.737 −54.893 

900 635.697 1005.909 676.621 296.359 358.974 900.854 −52.283 

1000 663.163 1074.351 713.008 361.343 358.347 961.105 −50.202 

1100 686.192 1138.669 748.811 428.844 358.501 1021.386 −48.501 

1200 705.654 1199.233 783.847 498.463 359.303 1081.611 −47.080 

1300 722.208 1256.387 818.019 569.878 360.592 1141.756 −45.875 

1400 736.371 1310.440 851.279 642.825 362.251 1201.791 −44.838 

1500 748.553 1361.670 883.612 717.086 364.202 1261.697 −43.935 

1600 759.084 1410.325 915.024 792.481 366.335 1321.460 −43.140 

1700 768.232 1456.625 945.532 868.857 368.581 1381.066 −42.434 

1800 776.216 1500.767 975.162 946.088 370.877 1440.589 −41.804 

1900 783.215 1542.926 1003.943 1024.067 373.193 1499.942 −41.235 

2000 789.376 1583.260 1031.908 1102.703 375.480 1559.195 −40.721 

2100 794.823 1621.908 1059.090 1181.919 377.675 1618.323 −40.253 

2200 799.657 1658.997 1085.521 1261.647 379.773 1677.353 −39.825 

2300 803.963 1694.640 1111.234 1341.832 381.768 1736.287 −39.432 

2400 807.813 1728.939 1136.262 1422.425 383.604 1795.101 −39.069 

2500 811.267 1761.987 1160.634 1503.382 385.286 1853.931 −38.735 

2600 814.375 1793.867 1184.380 1584.667 386.785 1912.605 −38.424 

2700 817.182 1824.655 1207.527 1666.247 388.103 1971.279 −38.136 

2800 819.723 1854.421 1230.102 1748.094 389.219 2029.930 −37.868 

2900 822.031 1883.227 1252.129 1830.184 390.109 2088.499 −37.617 

3000 824.133 1911.131 1273.633 1912.494 390.806 2147.062 −37.383 

3100 826.051 1938.186 1294.636 1995.004 391.248 2205.548 −37.162 

3200 827.807 1964.440 1315.159 2077.698 391.468 2264.079 −36.957 

3300 829.417 1989.938 1335.223 2160.561 391.451 2322.636 −36.764 

3400 830.897 2014.721 1354.845 2243.577 391.174 2381.133 −36.581 

3500 832.261 2038.827 1374.045 2326.736 390.641 2439.626 −36.409 

3600 833.519 2062.290 1392.838 2410.026 389.868 2498.204 −36.247 

3700 834.684 2085.144 1411.242 2493.437 388.831 2556.825 −36.095 

3800 835.763 2107.418 1429.270 2576.960 387.507 2615.425 −35.951 

3900 836.764 2129.140 1446.938 2660.587 385.930 2674.028 −35.814 

4000 837.695 2150.337 1464.259 2744.310 384.085 2732.781 −35.686 

4100 838.562 2171.033 1481.246 2828.124 381.946 2791.525 −35.564 

4200 839.371 2191.250 1497.912 2912.021 379.533 2850.318 −35.448 

4300 840.127 2211.010 1514.266 2995.996 376.834 2909.101 −35.338 

4400 840.834 2230.332 1530.322 3080.045 373.859 2968.024 −35.234 

4500 841.497 2249.235 1546.088 3164.162 370.616 3027.063 −35.137 

4600 842.118 2267.737 1561.576 3248.343 367.066 3086.179 −35.044 

4700 842.702 2285.855 1576.794 3332.584 363.219 3145.287 −34.955 

4800 843.250 2303.602 1591.752 3416.882 359.114 3204.563 −34.872 

4900 843.767 2320.995 1606.457 3501.233 354.691 3263.823 −34.792 

5000 844.254 2338.046 1620.919 3585.634 350.024 3323.324 −34.718 

233
 
3.109. 4H-Benzo[hi]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C21H14 

266.336 g/mol 

216-54-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.76 Å 

9.211 Å 

4.169 Å 

1.493 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

4.4897

5.0998

4.3235

2.9528

3.0777

2.2983

1.0792

2.4344

0.2596

0.8606

0.0468

-1.3173

-0.6910

0.5390

1.7139

1.6380

-0.7887

0.3828

-2.1556

-2.0656

-0.9838

0.2768

1.4482

1.3614

0.0000

0.0000

0.0000

-0.0000

0.0000

-0.0000

-0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

C

C

C

C

C

C

C

C

C

H

H

H

-2.1460

-3.4813

-4.2286

-1.1771

-1.9606

-3.3759

-3.9763

-3.1950

-1.8243

5.0864

6.1918

4.8236

2.5574

2.4858

1.2046

-1.0914

0.0781

-0.0207

-1.2633

-2.4313

-2.3496

-1.6102

0.6170

2.6879

-0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

2.3356

0.5756

3.0583

0.5515

-1.6296

-4.0912

-4.8977

-4.8977

-5.0689

-3.6910

-1.2043

2.5494

-3.1345

-2.9666

2.4278

3.5246

3.3964

1.1823

1.1823

-1.3458

-3.4074

-3.2588

-0.0000

-0.0000

0.0000

-0.0000

-0.0000

0.0000

-0.8856

0.8856

0.0000

0.0000

-0.0000

234
 
Table 3.109: Table of thermodynamic data as a function of temperature for 4H-Benzo[hi]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.086 343.749 343.749 ∞

100 91.634 326.925 678.472 −35.155 367.681 407.496 −212.850 

200 175.623 414.728 524.770 −22.008 355.123 452.299 −118.126 

250 224.985 459.171 507.187 −12.004 349.140 477.285 −99.721 

298.15 273.571 502.957 502.957 0.000 343.749 502.467 −88.028 

300 275.423 504.655 502.962 0.508 343.549 503.451 −87.657 

350 324.310 550.816 506.496 15.512 338.519 530.509 −79.172 

400 369.922 597.142 514.932 32.884 334.100 558.238 −72.897 

450 411.444 643.151 526.628 52.436 330.237 586.490 −68.077 

500 448.715 688.467 540.553 73.957 326.867 615.164 −64.264 

600 511.571 776.054 572.567 122.092 321.361 673.368 −58.621 

700 561.652 858.816 607.608 175.846 317.315 732.380 −54.650 

800 602.099 936.547 643.919 234.103 314.560 791.868 −51.703 

900 635.263 1009.441 680.526 296.024 312.928 851.629 −49.426 

1000 662.798 1077.842 716.874 360.968 312.262 911.529 −47.612 

1100 685.887 1142.127 752.641 428.435 312.382 971.463 −46.130 

1200 705.396 1202.667 787.645 498.026 313.156 1031.342 −44.892 

1300 721.990 1259.802 821.788 569.418 314.421 1091.145 −43.842 

1400 736.185 1313.840 855.022 642.344 316.060 1150.840 −42.937 

1500 748.393 1365.058 887.332 716.588 317.994 1210.407 −42.149 

1600 758.946 1413.703 918.723 791.968 320.111 1269.831 −41.455 

1700 768.112 1459.995 949.212 868.331 322.345 1329.099 −40.837 

1800 776.111 1504.131 978.825 945.551 324.630 1388.286 −40.286 

1900 783.122 1546.285 1007.590 1023.521 326.936 1447.303 −39.788 

2000 789.293 1586.614 1035.540 1102.148 329.214 1506.220 −39.338 

2100 794.749 1625.259 1062.708 1181.355 331.401 1565.013 −38.927 

2200 799.590 1662.344 1089.127 1261.077 333.493 1623.708 −38.551 

2300 803.903 1697.985 1114.830 1341.256 335.481 1682.307 −38.206 

2400 807.759 1732.281 1139.847 1421.843 337.311 1740.787 −37.886 

2500 811.217 1765.327 1164.209 1502.794 338.988 1799.283 −37.593 

2600 814.330 1797.205 1187.946 1584.074 340.482 1857.623 −37.319 

2700 817.141 1827.992 1211.084 1665.650 341.796 1915.964 −37.066 

2800 819.685 1857.756 1233.651 1747.494 342.908 1974.280 −36.830 

2900 821.996 1886.561 1255.671 1829.580 343.794 2032.517 −36.609 

3000 824.100 1914.464 1277.169 1911.886 344.488 2090.746 −36.402 

3100 826.021 1941.518 1298.165 1994.394 344.927 2148.898 −36.208 

3200 827.779 1967.771 1318.682 2077.085 345.144 2207.096 −36.026 

3300 829.391 1993.268 1338.740 2159.945 345.124 2265.321 −35.856 

3400 830.873 2018.050 1358.357 2242.959 344.845 2323.485 −35.695 

3500 832.238 2042.155 1377.551 2326.115 344.310 2381.645 −35.543 

3600 833.498 2065.618 1396.339 2409.403 343.534 2439.890 −35.401 

3700 834.664 2088.471 1414.738 2492.812 342.495 2498.178 −35.267 

3800 835.744 2110.745 1432.762 2576.333 341.169 2556.445 −35.140 

3900 836.746 2132.467 1450.426 2659.958 339.590 2614.716 −35.019 

4000 837.678 2153.663 1467.743 2743.680 337.744 2673.136 −34.907 

4100 838.546 2174.358 1484.726 2827.491 335.603 2731.547 −34.800 

4200 839.356 2194.575 1501.388 2911.387 333.188 2790.008 −34.698 

4300 840.113 2214.334 1517.739 2995.361 330.488 2848.459 −34.601 

4400 840.820 2233.656 1533.791 3079.408 327.511 2907.049 −34.510 

4500 841.483 2252.560 1549.554 3163.523 324.267 2965.755 −34.425 

4600 842.105 2271.061 1565.039 3247.703 320.716 3024.539 −34.344 

4700 842.690 2289.178 1580.254 3331.943 316.868 3083.315 −34.266 

4800 843.239 2306.925 1595.209 3416.240 312.761 3142.258 −34.194 

4900 843.756 2324.318 1609.912 3500.590 308.337 3201.186 −34.124 

5000 844.244 2341.369 1624.371 3584.990 303.670 3260.355 −34.060 

235
 
3.110. 7H-Benzo[hi]chrysene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Naphthobenzanthrene 

C21H14 

266.336 g/mol 

216-53-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.85 Å 

9.187 Å 

4.176 Å 

1.507 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-2.1876

-3.5944

-4.1969

-2.0016

-3.4092

-4.0195

-3.2446

-1.8381

-1.2090

2.4026

1.0407

0.2514

2.5303

2.4250

1.1960

0.1155

0.0145

-1.2677

-2.3958

-2.2982

-1.0713

-2.0794

-2.1383

-0.9541

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

H

H

H

0.8692

0.0831

2.3001

3.0627

4.4815

5.1179

4.3626

2.9943

-1.3987

-1.7268

-4.1956

-5.2888

0.2823

1.5506

0.3654

-0.8212

-0.7549

0.4563

1.6497

1.6077

1.4026

3.5245

3.3401

1.1052

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

-5.1131

-3.7068

-1.2386

3.0043

0.5254

0.3748

0.3748

5.0540

6.2111

4.8871

2.4276

-1.3355

-3.3885

-3.2211

-2.9954

-3.1110

2.1512

2.1512

-1.6895

0.5141

2.6110

2.5463

0.0000

0.0000

0.0000

0.0000

0.0000

0.8884

-0.8884

0.0000

0.0000

0.0000

0.0000

236
 
Table 3.110: Table of thermodynamic data as a function of temperature for 7H-Benzo[hi]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.842 329.910 329.910 ∞

100 90.596 329.394 678.661 −34.927 354.070 393.639 −205.612 

200 174.407 416.414 525.886 −21.894 341.398 438.237 −114.453 

250 223.815 460.590 508.390 −11.950 335.355 463.146 −96.767 

298.15 272.512 504.178 504.178 0.000 329.910 488.264 −85.540 

300 274.369 505.869 504.183 0.506 329.709 489.246 −85.183 

350 323.409 551.879 507.705 15.461 324.630 516.247 −77.044 

400 369.180 598.095 516.116 32.792 320.170 543.926 −71.028 

450 410.846 644.026 527.781 52.310 316.273 572.133 −66.410 

500 448.241 689.285 541.675 73.805 312.876 600.764 −62.760 

600 511.276 776.803 573.632 121.903 307.332 658.890 −57.360 

700 561.463 859.528 608.625 175.632 303.263 717.829 −53.564 

800 601.971 937.238 644.896 233.873 300.492 777.247 −50.748 

900 635.169 1010.119 681.471 295.784 298.849 836.940 −48.574 

1000 662.725 1078.511 717.791 360.720 298.175 896.773 −46.842 

1100 685.825 1142.790 753.536 428.180 298.288 956.640 −45.426 

1200 705.343 1203.325 788.521 497.765 299.056 1016.453 −44.244 

1300 721.942 1260.456 822.647 569.152 300.317 1076.191 −43.241 

1400 736.141 1314.490 855.866 642.074 301.951 1135.820 −42.377 

1500 748.353 1365.706 888.163 716.314 303.881 1195.322 −41.624 

1600 758.909 1414.348 919.543 791.690 305.994 1254.682 −40.960 

1700 768.078 1460.639 950.021 868.049 308.224 1313.886 −40.370 

1800 776.079 1504.772 979.624 945.266 310.506 1373.008 −39.843 

1900 783.092 1546.925 1008.381 1023.232 312.809 1431.961 −39.367 

2000 789.266 1587.252 1036.324 1101.857 315.085 1490.814 −38.935 

2100 794.723 1625.895 1063.485 1181.062 317.269 1549.543 −38.542 

2200 799.566 1662.980 1089.898 1260.781 319.358 1608.175 −38.182 

2300 803.880 1698.619 1115.594 1340.957 321.344 1666.710 −37.851 

2400 807.737 1732.915 1140.606 1421.542 323.172 1725.127 −37.546 

2500 811.197 1765.960 1164.963 1502.492 324.846 1783.559 −37.265 

2600 814.311 1797.837 1188.695 1583.770 326.339 1841.836 −37.002 

2700 817.123 1828.623 1211.829 1665.344 327.651 1900.114 −36.759 

2800 819.669 1858.387 1234.392 1747.185 328.761 1958.367 −36.533 

2900 821.980 1887.191 1256.408 1829.270 329.646 2016.540 −36.321 

3000 824.085 1915.094 1277.902 1911.575 330.337 2074.707 −36.123 

3100 826.007 1942.147 1298.895 1994.081 330.775 2132.796 −35.937 

3200 827.765 1968.400 1319.409 2076.771 330.991 2190.931 −35.763 

3300 829.378 1993.897 1339.464 2159.629 330.970 2249.093 −35.599 

3400 830.860 2018.678 1359.078 2242.642 330.690 2307.194 −35.445 

3500 832.226 2042.783 1378.269 2325.797 330.153 2365.292 −35.299 

3600 833.487 2066.245 1397.055 2409.083 329.376 2423.474 −35.163 

3700 834.653 2089.098 1415.452 2492.491 328.336 2481.699 −35.035 

3800 835.733 2111.371 1433.474 2576.011 327.009 2539.904 −34.913 

3900 836.736 2133.093 1451.135 2659.635 325.429 2598.111 −34.797 

4000 837.669 2154.289 1468.450 2743.356 323.582 2656.469 −34.689 

4100 838.538 2174.984 1485.431 2827.167 321.440 2714.818 −34.586 

4200 839.348 2195.201 1502.091 2911.062 319.025 2773.216 −34.489 

4300 840.105 2214.960 1518.440 2995.035 316.324 2831.604 −34.396 

4400 840.813 2234.282 1534.491 3079.081 313.346 2890.132 −34.310 

4500 841.476 2253.185 1550.252 3163.196 310.101 2948.776 −34.228 

4600 842.098 2271.686 1565.735 3247.375 306.549 3007.497 −34.150 

4700 842.683 2289.803 1580.949 3331.614 302.700 3066.210 −34.076 

4800 843.232 2307.550 1595.902 3415.910 298.593 3125.091 −34.007 

4900 843.750 2324.942 1610.604 3500.260 294.168 3183.956 −33.941 

5000 844.238 2341.993 1625.062 3584.659 289.500 3243.063 −33.879 

237
 
3.111. Benzo[l]cyclopenta[cd]pyrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzo[e]cyclopenta[jk]pyrene 

C22H12 

276.331 g/mol 

113779-16-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.83 Å 

10.43 Å 

3.887 Å 

1.231 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-3.5246

-2.1523

-1.7489

-2.7187

-4.0658

-4.4693

-0.3343

0.5727

0.1987

-1.1743

0.1789

1.5608

-0.5909

-0.2959

1.0573

2.0703

1.7568

0.4198

1.3993

0.3185

-1.0609

-1.3832

2.6988

2.9700

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

2.4529

1.9204

1.2070

2.6161

2.9661

-1.5333

-0.5507

0.7977

4.2136

3.9159

5.2042

4.6211

1.9120

0.6057

-2.0550

-1.6986

-0.3882

-2.7289

-3.7202

-3.3980

0.3994

1.7308

-0.0507

2.5595

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

1.9125

-0.5423

3.3597

-2.6013

-0.8549

1.5521

-2.3747

-4.8162

-5.5359

-3.8327

4.0062

3.5308

-2.5027

-2.9955

-4.7725

-4.1930

3.1164

2.5539

0.1727

-1.6482

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

238
 
Table 3.111: Table of thermodynamic 

Benzo[l]cyclopenta[cd]pyrene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

84.394 

170.717 

221.183 

S ◦

0.0 

316.822 

400.244 

443.719 

− G◦−H◦(298 K) 

T

∞

658.369 

508.377 

491.071 

H◦(T) − H◦(Tr) 

−39.569 

−34.155 

−21.626 

−11.838 

Δf H◦

414.164 

434.619 

423.811 

418.711 

Δf G◦

414.164 

465.467 

500.617 

520.409 

log Kf

∞

−243.130 

−130.745 

−108.731 

298.15 270.412 486.896 486.896 0.000 414.164 540.419 −94.677 

300 

350 

400 

450 

500 

272.280 

321.400 

366.925 

408.135 

444.940 

488.575 

534.274 

580.208 

625.848 

670.793 

486.901 

490.398 

498.754 

510.345 

524.150 

0.502 

15.356 

32.582 

51.977 

73.321 

413.996 

409.794 

406.133 

402.946 

400.163 

541.201 

562.744 

584.843 

607.376 

630.260 

−94.230 

−83.983 

−76.371 

−70.501 

−65.841 

600 

700 

800 

900 

1000 

506.570 

555.199 

594.108 

625.745 

651.827 

757.588 

839.472 

916.241 

988.105 

1055.427 

555.887 

590.611 

626.569 

662.791 

698.725 

121.021 

174.202 

231.737 

292.783 

356.702 

395.572 

392.120 

389.675 

388.106 

387.295 

676.732 

723.885 

771.450 

819.263 

867.219 

−58.914 

−54.016 

−50.369 

−47.548 

−45.298 

1100 

1200 

1300 

1400 

1500 

673.571 

691.860 

707.359 

720.579 

731.922 

1118.603 

1178.018 

1234.025 

1286.942 

1337.054 

734.054 

768.600 

802.269 

835.016 

866.830 

423.004 

491.301 

561.283 

632.697 

705.336 

387.095 

387.403 

388.080 

389.031 

390.194 

915.233 

963.228 

1011.190 

1059.092 

1106.921 

−43.460 

−41.927 

−40.629 

−39.514 

−38.546 

1600 

1700 

1800 

1900 

2000 

741.708 

750.195 

757.592 

764.069 

769.765 

1384.611 

1429.837 

1472.931 

1514.070 

1553.409 

897.717 

927.699 

956.802 

985.058 

1012.499 

779.029 

853.634 

929.032 

1005.122 

1081.820 

391.471 

392.808 

394.148 

395.468 

396.727 

1154.660 

1202.298 

1249.908 

1297.402 

1344.849 

−37.695 

−36.941 

−36.271 

−35.667 

−35.123 

2100 

2200 

2300 

2400 

2500 

774.797 

779.259 

783.232 

786.782 

789.966 

1591.090 

1627.239 

1661.968 

1695.378 

1727.562 

1039.160 

1065.075 

1090.277 

1114.798 

1138.669 

1159.053 

1236.760 

1314.889 

1393.393 

1472.233 

397.867 

398.886 

399.782 

400.500 

401.050 

1392.224 

1439.550 

1486.832 

1534.039 

1581.311 

−34.629 

−34.179 

−33.766 

−33.387 

−33.039 

2600 

2700 

2800 

2900 

3000 

792.830 

795.415 

797.755 

799.880 

801.813 

1758.602 

1788.573 

1817.543 

1845.575 

1872.725 

1161.919 

1184.576 

1206.668 

1228.219 

1249.252 

1551.375 

1630.790 

1710.450 

1790.333 

1870.420 

401.405 

401.567 

401.518 

401.233 

400.749 

1628.470 

1675.679 

1722.902 

1770.088 

1817.310 

−32.716 

−32.417 

−32.140 

−31.882 

−31.642 

3100 

3200 

3300 

3400 

3500 

803.579 

805.193 

806.674 

808.035 

809.289 

1899.046 

1924.584 

1949.384 

1973.486 

1996.928 

1269.791 

1289.856 

1309.468 

1328.645 

1347.405 

1950.691 

2031.130 

2111.725 

2192.461 

2273.328 

400.004 

399.032 

397.818 

396.341 

394.604 

1864.488 

1911.755 

1959.087 

2006.389 

2053.724 

−31.416 

−31.206 

−31.009 

−30.824 

−30.650 

3600 

3700 

3800 

3900 

4000 

810.447 

811.517 

812.508 

813.429 

814.284 

2019.743 

2041.963 

2063.618 

2084.735 

2105.340 

1365.766 

1383.743 

1401.350 

1418.603 

1435.515 

2354.316 

2435.415 

2516.617 

2597.914 

2679.300 

392.625 

390.380 

387.848 

385.062 

382.008 

2101.184 

2148.714 

2196.261 

2243.836 

2291.599 

−30.487 

−30.334 

−30.189 

−30.052 

−29.925 

4100 

4200 

4300 

4400 

4500 

815.081 

815.824 

816.518 

817.168 

817.776 

2125.457 

2145.107 

2164.312 

2183.091 

2201.462 

1452.099 

1468.366 

1484.328 

1499.997 

1515.381 

2760.769 

2842.315 

2923.932 

3005.617 

3087.364 

378.658 

375.036 

371.130 

366.946 

362.498 

2339.381 

2387.242 

2435.119 

2483.165 

2531.353 

−29.803 

−29.689 

−29.580 

−29.478 

−29.383 

4600 

4700 

4800 

4900 

5000 

818.347 

818.883 

819.387 

819.862 

820.309 

2219.442 

2237.048 

2254.293 

2271.193 

2287.761 

1530.492 

1545.339 

1559.930 

1574.273 

1588.378 

3169.171 

3251.033 

3332.946 

3414.909 

3496.918 

357.742 

352.692 

347.384 

341.759 

335.891 

2579.651 

2627.963 

2676.472 

2724.984 

2773.764 

−29.292 

−29.206 

−29.125 

−29.048 

−28.977 

239
 
3.112. Indeno[5,6,7,1-defg]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C22H12 

276.331 g/mol 

181270-04-2 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.76 Å 

10.30 Å 

3.885 Å 

1.336 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

0.0472

-0.5124

0.3927

1.8078

2.3222

1.3967

-0.1024

-1.4468

-2.3935

-1.9176

2.6513

2.0842

2.5321

1.2128

0.1512

0.3101

1.6198

2.7212

-1.1547

-1.4894

-0.4317

0.9116

-0.8368

-2.1824

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

0.7405

-2.8662

-4.2107

-4.6775

-3.7908

3.7189

4.5451

4.0260

-0.2186

-1.4919

-2.4179

0.0795

-2.3359

1.9666

1.7052

0.3726

-0.6720

1.7847

0.6750

-0.6256

-3.4558

-2.9607

-3.5328

-4.5018

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

2.7713

-2.4809

-4.9356

-5.7562

-4.1433

4.7117

5.6321

4.1444

1.8132

-0.6583

-3.0355

2.9983

2.5256

0.1852

-1.7098

-1.4807

0.8112

2.7944

3.7352

3.3771

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

240
 
Table 3.112: Table of thermodynamic data as a function of temperature for Indeno[5,6,7,1­

defg]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.717 425.129 425.129 ∞

100 84.790 316.022 659.305 −34.328 445.410 476.339 −248.809 

200 171.698 399.960 508.572 −21.722 434.681 511.544 −133.599 

250 222.171 443.657 491.194 −11.884 429.631 531.343 −111.016 

298.15 271.336 487.003 487.003 0.000 425.129 551.353 −96.593 

300 273.201 488.687 487.008 0.504 424.963 552.135 −96.133 

350 322.226 534.521 490.516 15.402 420.805 573.668 −85.614 

400 367.653 580.559 498.895 32.666 417.183 595.752 −77.796 

450 408.775 626.280 510.514 52.095 414.030 618.266 −71.765 

500 445.506 671.288 524.348 73.470 411.277 641.126 −66.977 

600 507.025 758.176 556.143 121.220 406.737 687.544 −59.855 

700 555.582 840.124 590.919 174.443 403.326 734.635 −54.818 

800 594.442 916.941 626.924 232.014 400.917 782.132 −51.067 

900 626.044 988.843 663.186 293.091 399.379 829.872 −48.164 

1000 652.099 1056.194 699.156 357.038 398.597 877.753 −45.848 

1100 673.821 1119.395 734.517 423.366 398.423 925.689 −43.956 

1200 692.090 1178.831 769.091 491.688 398.754 973.604 −42.379 

1300 707.571 1234.855 802.785 561.691 399.454 1021.484 −41.043 

1400 720.774 1287.788 835.555 633.126 400.425 1069.303 −39.895 

1500 732.103 1337.912 867.390 705.784 401.607 1117.046 −38.898 

1600 741.876 1385.481 898.297 779.495 402.901 1164.699 −38.023 

1700 750.350 1430.717 928.296 854.116 404.255 1212.249 −37.247 

1800 757.736 1473.820 957.415 929.528 405.609 1259.771 −36.557 

1900 764.202 1514.965 985.685 1005.632 406.943 1307.176 −35.936 

2000 769.890 1554.312 1013.140 1082.343 408.216 1354.533 −35.376 

2100 774.913 1591.999 1039.814 1159.588 409.367 1401.817 −34.868 

2200 779.367 1628.152 1065.740 1237.307 410.397 1449.052 −34.404 

2300 783.333 1662.886 1090.953 1315.445 411.304 1496.242 −33.980 

2400 786.877 1696.300 1115.484 1393.959 412.032 1543.357 −33.590 

2500 790.055 1728.488 1139.365 1472.809 412.591 1590.537 −33.232 

2600 792.913 1759.531 1162.624 1551.959 412.954 1637.603 −32.899 

2700 795.493 1789.505 1185.290 1631.382 413.125 1684.719 −32.592 

2800 797.829 1818.478 1207.389 1711.050 413.083 1731.849 −32.307 

2900 799.949 1846.513 1228.947 1790.941 412.805 1778.941 −32.042 

3000 801.879 1873.665 1249.987 1871.033 412.328 1826.069 −31.794 

3100 803.640 1899.988 1270.533 1951.311 411.590 1873.153 −31.562 

3200 805.252 1925.528 1290.604 2031.756 410.623 1920.325 −31.345 

3300 806.730 1950.330 1310.222 2112.357 409.415 1967.563 −31.143 

3400 808.088 1974.434 1329.405 2193.098 407.943 2014.770 −30.953 

3500 809.339 1997.877 1348.171 2273.971 406.212 2062.010 −30.773 

3600 810.494 2020.693 1366.536 2354.963 404.238 2109.375 −30.606 

3700 811.562 2042.914 1384.518 2436.067 401.997 2156.810 −30.448 

3800 812.551 2064.570 1402.130 2517.273 399.470 2204.263 −30.299 

3900 813.470 2085.689 1419.388 2598.574 396.687 2251.742 −30.158 

4000 814.323 2106.295 1436.304 2679.965 393.637 2299.409 −30.027 

4100 815.118 2126.413 1452.891 2761.437 390.292 2347.096 −29.902 

4200 815.860 2146.064 1469.163 2842.987 386.673 2394.861 −29.784 

4300 816.553 2165.270 1485.129 2924.608 382.770 2442.643 −29.672 

4400 817.201 2184.050 1500.801 3006.296 378.590 2490.592 −29.566 

4500 817.808 2202.421 1516.189 3088.046 374.145 2538.685 −29.468 

4600 818.377 2220.402 1531.303 3169.856 369.393 2586.887 −29.374 

4700 818.912 2238.008 1546.153 3251.721 364.346 2635.103 −29.285 

4800 819.415 2255.254 1560.747 3333.637 359.040 2683.516 −29.202 

4900 819.889 2272.155 1575.093 3415.603 353.418 2731.932 −29.122 

5000 820.335 2288.723 1589.201 3497.614 347.553 2780.616 −29.048 

241
 
3.113. Benzo[def]cyclopenta[qr]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C22H12 

276.331 g/mol 

153043-82-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.73 Å 

10.30 Å 

3.889 Å 

1.333 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-4.2450

-2.8248

-2.1970

-3.0052

-4.3710

-4.9982

-0.7667

-0.0491

-0.6826

-2.0565

1.3755

1.9852

-0.7713

-0.7029

0.5631

1.7305

1.6376

0.3718

0.6435

-0.5630

-1.8423

-1.8998

-0.5396

0.6962

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

1.2776

-0.0826

2.2022

3.5860

4.1870

3.3845

0.1621

1.5139

3.5638

2.3438

2.1480

4.5386

1.9470

1.9181

-1.6888

-1.5115

-0.2340

0.8911

-3.0246

-2.9618

2.3543

2.9665

4.0367

2.8378

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

4.2330

5.2782

-0.6964

-2.5755

-0.3469

2.1217

-2.4995

-4.9896

-6.0918

-4.7261

-2.3962

-0.1485

2.8312

-2.8662

-3.9958

-3.8735

2.7084

2.5409

0.3180

-1.7562

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

242
 
Table 3.113: Table of thermodynamic 

Benzo[def]cyclopenta[qr]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

83.615 

170.510 

221.229 

S ◦

0.0 

315.641 

398.677 

442.135 

− G◦−H◦(298 K) 

T

∞

656.684 

506.819 

489.510 

H◦(T) − H◦(Tr) 

−39.445 

−34.104 

−21.628 

−11.844 

Δf H◦

427.676 

448.182 

437.322 

432.219 

Δf G◦

427.676 

479.148 

514.442 

534.312 

log Kf

∞

−250.276 

−134.356 

−111.636 

298.15 270.575 485.332 485.332 0.000 427.676 554.398 −97.126 

300 

350 

400 

450 

500 

272.445 

321.591 

367.097 

408.275 

445.051 

487.012 

532.739 

578.698 

624.357 

669.314 

485.337 

488.837 

497.197 

508.794 

522.606 

0.502 

15.366 

32.600 

52.003 

73.354 

427.509 

423.316 

419.665 

416.485 

413.708 

555.183 

576.803 

598.978 

621.587 

644.544 

−96.664 

−86.081 

−78.217 

−72.150 

−67.334 

600 

700 

800 

900 

1000 

506.642 

555.261 

594.174 

625.820 

651.913 

756.126 

838.020 

914.797 

986.670 

1054.000 

554.355 

589.090 

625.058 

661.288 

697.229 

121.062 

174.251 

231.792 

292.844 

356.771 

409.126 

405.681 

403.242 

401.680 

400.878 

691.164 

738.463 

786.172 

834.129 

882.228 

−60.170 

−55.104 

−51.331 

−48.411 

−46.082 

1100 

1200 

1300 

1400 

1500 

673.664 

691.957 

707.458 

720.678 

732.019 

1117.185 

1176.608 

1232.623 

1285.548 

1335.666 

732.564 

767.117 

800.791 

833.544 

865.363 

423.082 

491.389 

561.381 

632.805 

705.454 

400.687 

401.003 

401.691 

402.651 

403.824 

930.384 

978.520 

1026.624 

1074.666 

1122.634 

−44.179 

−42.593 

−41.249 

−40.095 

−39.093 

1600 

1700 

1800 

1900 

2000 

741.803 

750.286 

757.679 

764.152 

769.845 

1383.229 

1428.461 

1471.560 

1512.703 

1552.047 

896.256 

926.243 

955.351 

983.610 

1011.056 

779.157 

853.771 

929.178 

1005.276 

1081.982 

405.111 

406.457 

407.806 

409.134 

410.402 

1170.511 

1218.287 

1266.035 

1313.665 

1361.249 

−38.212 

−37.433 

−36.739 

−36.114 

−35.551 

2100 

2200 

2300 

2400 

2500 

774.872 

779.331 

783.300 

786.847 

790.027 

1589.732 

1625.884 

1660.616 

1694.029 

1726.215 

1037.721 

1063.639 

1088.845 

1113.369 

1137.243 

1159.223 

1236.938 

1315.073 

1393.584 

1472.430 

411.549 

412.576 

413.479 

414.204 

414.760 

1408.760 

1456.221 

1503.638 

1550.981 

1598.387 

−35.040 

−34.574 

−34.148 

−33.756 

−33.396 

2600 

2700 

2800 

2900 

3000 

792.888 

795.470 

797.807 

799.929 

801.860 

1757.257 

1787.231 

1816.203 

1844.237 

1871.388 

1160.497 

1183.157 

1205.251 

1226.805 

1247.841 

1551.578 

1630.998 

1710.664 

1790.553 

1870.644 

415.121 

415.289 

415.244 

414.965 

414.486 

1645.681 

1693.024 

1740.381 

1787.702 

1835.057 

−33.061 

−32.753 

−32.467 

−32.199 

−31.951 

3100 

3200 

3300 

3400 

3500 

803.623 

805.236 

806.715 

808.074 

809.326 

1897.710 

1923.250 

1948.052 

1972.155 

1995.597 

1268.382 

1288.449 

1308.063 

1327.243 

1346.005 

1950.919 

2031.363 

2111.962 

2192.702 

2273.573 

413.745 

412.778 

411.568 

410.094 

408.361 

1882.369 

1929.769 

1977.234 

2024.669 

2072.137 

−31.717 

−31.500 

−31.296 

−31.105 

−30.924 

3600 

3700 

3800 

3900 

4000 

810.481 

811.550 

812.540 

813.459 

814.313 

2018.413 

2040.634 

2062.290 

2083.408 

2104.014 

1364.368 

1382.346 

1399.956 

1417.210 

1434.124 

2354.564 

2435.666 

2516.872 

2598.172 

2679.561 

406.386 

404.145 

401.616 

398.832 

395.781 

2119.730 

2167.393 

2215.074 

2262.781 

2310.676 

−30.756 

−30.597 

−30.448 

−30.306 

−30.174 

4100 

4200 

4300 

4400 

4500 

815.109 

815.851 

816.544 

817.193 

817.800 

2124.132 

2143.783 

2162.988 

2181.768 

2200.139 

1450.709 

1466.978 

1482.942 

1498.611 

1513.998 

2761.033 

2842.581 

2924.201 

3005.889 

3087.638 

392.435 

388.815 

384.912 

380.731 

376.285 

2358.591 

2406.584 

2454.594 

2502.772 

2551.092 

−30.048 

−29.930 

−29.817 

−29.711 

−29.612 

4600 

4700 

4800 

4900 

5000 

818.370 

818.905 

819.408 

819.882 

820.329 

2218.120 

2235.726 

2252.972 

2269.873 

2286.441 

1529.110 

1543.958 

1558.550 

1572.895 

1587.000 

3169.447 

3251.311 

3333.227 

3415.192 

3497.203 

371.532 

366.484 

361.177 

355.554 

349.689 

2599.523 

2647.967 

2696.608 

2745.252 

2794.164 

−29.518 

−29.428 

−29.344 

−29.264 

−29.190 

243
 
3.114. Cyclopenta[cd]perylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Aceperylene 

C22H12 

276.331 g/mol 

189-01-5 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.86 Å 

9.184 Å 

3.887 Å 

1.400 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-1.1369

0.3217

0.9265

0.2390

-1.2189

-1.8653

0.9743

2.3960

3.0735

2.3060

1.1321

2.5520

-1.2941

-1.2577

0.0303

1.2760

1.2172

-0.0609

2.4495

2.4687

1.2764

0.0753

-2.3807

-2.3070

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

3.1504

-3.2759

-4.0213

-3.3803

-1.9724

-1.8135

-3.2222

-3.9408

4.5220

4.4774

5.4111

5.3237

-1.0732

-0.1070

1.1029

2.3131

2.3713

-2.4949

-2.5287

-1.3629

-0.5350

0.8288

-1.1620

1.5127

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

2.9216

0.4235

0.6448

3.1391

-1.4555

-3.9520

-5.1160

-5.0367

-3.7317

-1.2342

3.4285

3.4030

-3.3681

-3.2305

3.3436

3.2470

1.0495

-1.3810

-3.4979

-3.4315

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

244
 
Table 3.114: Table of thermodynamic data as a function of temperature for Cyclopenta[cd]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.555 439.722 439.722 ∞

100 84.371 311.781 653.101 −34.132 460.200 491.553 −256.755 

200 170.581 395.120 503.203 −21.617 449.380 527.211 −137.690 

250 221.087 438.569 485.905 −11.834 444.274 547.259 −114.341 

298.15 270.331 481.731 481.731 0.000 439.722 567.518 −99.425 

300 272.200 483.409 481.736 0.502 439.554 568.309 −98.949 

350 321.324 529.096 485.232 15.352 435.349 590.111 −88.067 

400 366.854 575.021 493.586 32.574 431.684 612.469 −79.979 

450 408.073 620.653 505.174 51.966 428.494 635.262 −73.738 

500 444.891 665.592 518.976 73.308 425.708 658.405 −68.782 

600 506.545 752.380 550.708 121.003 421.113 705.398 −61.409 

700 555.195 834.262 585.428 174.184 417.660 753.072 −56.194 

800 594.119 911.032 621.383 231.719 415.215 801.158 −52.309 

900 625.766 982.898 657.603 292.766 413.648 849.491 −49.302 

1000 651.855 1050.222 693.534 356.687 412.839 897.968 −46.904 

1100 673.602 1113.401 728.862 422.992 412.642 946.502 −44.945 

1200 691.893 1172.818 763.408 491.293 412.953 995.017 −43.311 

1300 707.392 1228.828 797.076 561.278 413.634 1043.500 −41.927 

1400 720.611 1281.748 829.823 632.695 414.587 1091.921 −40.739 

1500 731.953 1331.861 861.636 705.338 415.754 1140.270 −39.707 

1600 741.738 1379.421 892.524 779.034 417.034 1188.527 −38.801 

1700 750.224 1424.649 922.507 853.642 418.374 1236.685 −37.998 

1800 757.619 1467.745 951.610 929.042 419.717 1284.814 −37.284 

1900 764.095 1508.884 979.866 1005.135 421.039 1332.826 −36.641 

2000 769.790 1548.225 1007.307 1081.835 422.302 1380.791 −36.062 

2100 774.820 1585.907 1033.969 1159.071 423.443 1428.685 −35.536 

2200 779.281 1622.057 1059.884 1236.780 424.465 1476.529 −35.057 

2300 783.253 1656.787 1085.086 1314.911 425.363 1524.329 −34.618 

2400 786.802 1690.198 1109.608 1393.417 426.083 1572.054 −34.214 

2500 789.984 1722.383 1133.479 1472.259 426.635 1619.844 −33.844 

2600 792.847 1753.423 1156.730 1551.403 426.991 1667.521 −33.500 

2700 795.432 1783.395 1179.388 1630.819 427.155 1715.248 −33.183 

2800 797.771 1812.366 1201.479 1710.481 427.107 1762.988 −32.888 

2900 799.894 1840.398 1223.030 1790.366 426.824 1810.693 −32.613 

3000 801.827 1867.549 1244.064 1870.454 426.342 1858.431 −32.357 

3100 803.592 1893.870 1264.603 1950.726 425.598 1906.128 −32.117 

3200 805.206 1919.409 1284.669 2031.167 424.627 1953.912 −31.894 

3300 806.686 1944.209 1304.281 2111.763 423.415 2001.761 −31.685 

3400 808.047 1968.312 1323.459 2192.500 421.939 2049.581 −31.487 

3500 809.300 1991.753 1342.219 2273.369 420.203 2097.433 −31.302 

3600 810.457 2014.568 1360.580 2354.357 418.225 2145.410 −31.128 

3700 811.526 2036.789 1378.557 2435.457 415.981 2193.458 −30.965 

3800 812.518 2058.444 1396.165 2516.660 413.450 2241.523 −30.811 

3900 813.437 2079.562 1413.419 2597.958 410.664 2289.615 −30.665 

4000 814.293 2100.167 1430.331 2679.345 407.611 2337.895 −30.529 

4100 815.089 2120.284 1446.915 2760.815 404.263 2386.195 −30.400 

4200 815.832 2139.935 1463.182 2842.361 400.641 2434.573 −30.278 

4300 816.526 2159.140 1479.145 2923.980 396.736 2482.967 −30.161 

4400 817.175 2177.919 1494.813 3005.665 392.553 2531.530 −30.052 

4500 817.783 2196.290 1510.198 3087.413 388.105 2580.235 −29.950 

4600 818.354 2214.270 1525.309 3169.220 383.351 2629.051 −29.853 

4700 818.889 2231.876 1540.156 3251.083 378.301 2677.880 −29.761 

4800 819.393 2249.122 1554.747 3332.997 372.993 2726.906 −29.674 

4900 819.868 2266.022 1569.091 3414.960 367.369 2775.935 −29.591 

5000 820.315 2282.590 1583.196 3496.970 361.502 2825.233 −29.514 

245
 
3.115. Indeno[1,7,6,5-cdef]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C22H12 

276.331 g/mol 

153043-81-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.91 Å 

9.574 Å 

3.885 Å 

1.453 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-3.5787

-4.4246

-3.6420

-3.9065

-2.8415

-1.4939

-0.3466

0.9124

1.1657

1.5051

0.0794

0.2284

2.2211

1.1499

-0.0991

-1.4705

-2.3721

-1.9524

-2.8147

-2.2941

-0.8784

1.9395

-0.0049

1.4251

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

-0.9461

-2.1814

-2.3030

-1.2286

2.6392

2.4838

3.6368

4.8897

5.0477

3.9512

-3.8533

-5.5125

2.2966

1.7477

0.3034

-0.5694

1.0799

-0.3239

-1.1503

-0.5979

0.8061

1.6266

3.2738

1.1744

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-4.9380

-3.0513

-0.5066

1.7976

1.6672

-0.7866

3.4853

5.7792

6.0578

4.0702

-1.8362

-3.4478

-3.8984

-2.9498

3.0248

3.3803

-2.2409

-1.2363

1.2287

2.7163

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

246
 
Table 3.115: Table of thermodynamic data as a function of temperature for Indeno[1,7,6,5­

cdef]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.585 425.489 425.489 ∞

100 84.076 316.526 658.570 −34.204 445.895 476.773 −249.035 

200 171.018 399.887 508.294 −21.682 435.082 511.959 −133.707 

250 221.774 443.463 490.944 −11.870 430.005 531.766 −111.104 

298.15 271.134 486.757 486.757 0.000 425.489 551.786 −96.669 

300 273.005 488.440 486.762 0.503 425.322 552.569 −96.209 

350 322.149 534.254 490.268 15.395 421.158 574.115 −85.680 

400 367.642 580.286 498.644 32.657 417.534 596.212 −77.856 

450 408.798 626.008 510.261 52.086 414.382 618.740 −71.820 

500 445.547 671.019 524.093 73.463 411.630 641.614 −67.028 

600 507.081 757.916 555.886 121.218 407.095 688.058 −59.900 

700 555.644 839.874 590.663 174.447 403.691 735.174 −54.858 

800 594.509 916.699 626.669 232.024 401.288 782.696 −51.104 

900 626.113 988.609 662.933 293.108 399.757 830.460 −48.198 

1000 652.170 1055.968 698.905 357.063 398.982 878.364 −45.880 

1100 673.891 1119.175 734.268 423.398 398.815 926.323 −43.986 

1200 692.159 1178.617 768.846 491.726 399.153 974.259 −42.408 

1300 707.638 1234.648 802.542 561.737 399.860 1022.160 −41.070 

1400 720.839 1287.585 835.315 633.178 400.837 1069.999 −39.921 

1500 732.164 1337.714 867.152 705.842 402.025 1117.763 −38.923 

1600 741.934 1385.286 898.062 779.559 403.326 1165.435 −38.047 

1700 750.406 1430.526 928.063 854.186 404.685 1213.005 −37.270 

1800 757.788 1473.631 957.185 929.604 406.045 1260.546 −36.579 

1900 764.252 1514.780 985.457 1005.713 407.384 1307.969 −35.958 

2000 769.936 1554.128 1012.914 1082.428 408.661 1355.344 −35.397 

2100 774.956 1591.818 1039.590 1159.678 409.817 1402.647 −34.888 

2200 779.408 1627.973 1065.519 1237.400 410.851 1449.900 −34.424 

2300 783.372 1662.709 1090.733 1315.543 411.762 1497.108 −34.000 

2400 786.913 1696.125 1115.266 1394.061 412.494 1544.241 −33.609 

2500 790.089 1728.314 1139.148 1472.914 413.057 1591.437 −33.251 

2600 792.945 1759.358 1162.409 1552.068 413.423 1638.522 −32.918 

2700 795.524 1789.333 1185.077 1631.493 413.596 1685.655 −32.610 

2800 797.857 1818.308 1207.177 1711.164 413.557 1732.801 −32.325 

2900 799.976 1846.343 1228.737 1791.058 413.283 1779.911 −32.059 

3000 801.905 1873.496 1249.779 1871.153 412.808 1827.055 −31.811 

3100 803.665 1899.820 1270.325 1951.433 412.072 1874.156 −31.579 

3200 805.275 1925.361 1290.398 2031.881 411.108 1921.345 −31.362 

3300 806.752 1950.164 1310.017 2112.484 409.903 1968.600 −31.160 

3400 808.109 1974.268 1329.201 2193.228 408.433 2015.824 −30.969 

3500 809.359 1997.711 1347.968 2274.102 406.703 2063.080 −30.789 

3600 810.513 2020.528 1366.335 2355.096 404.731 2110.461 −30.621 

3700 811.580 2042.750 1384.317 2436.201 402.493 2157.913 −30.464 

3800 812.568 2064.407 1401.931 2517.409 399.967 2205.382 −30.314 

3900 813.486 2085.526 1419.189 2598.713 397.186 2252.878 −30.173 

4000 814.339 2106.132 1436.106 2680.105 394.138 2300.561 −30.042 

4100 815.134 2126.250 1452.694 2761.579 390.794 2348.264 −29.917 

4200 815.874 2145.902 1468.966 2843.129 387.177 2396.045 −29.799 

4300 816.567 2165.108 1484.933 2924.752 383.275 2443.843 −29.686 

4400 817.214 2183.888 1500.606 3006.441 379.096 2491.809 −29.581 

4500 817.821 2202.260 1515.995 3088.193 374.653 2539.917 −29.482 

4600 818.390 2220.241 1531.110 3170.004 369.901 2588.136 −29.389 

4700 818.924 2237.847 1545.960 3251.870 364.855 2636.368 −29.299 

4800 819.426 2255.094 1560.555 3333.788 359.551 2684.797 −29.216 

4900 819.900 2271.995 1574.902 3415.754 353.930 2733.229 −29.136 

5000 820.345 2288.563 1589.010 3497.767 348.066 2781.929 −29.062 

247
 
3.116. Indeno[1,7-ab]pyrene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

Benzo[def]cyclopenta[hi]chrysene 

C22H12 

276.331 g/mol 

196-77-0 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.78 Å 

9.227 Å 

3.884 Å 

1.493 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

0.4731

-0.1973

0.5507

1.9825

2.6232

1.8288

-0.0699

-1.4442

-2.1799

-1.6279

-2.5529

-3.9064

2.4209

1.1584

-0.0335

0.0449

1.3028

2.4948

-1.3369

-1.3994

-0.1764

1.0945

2.1738

1.9253

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

-4.4493

-3.5819

2.7693

2.1090

0.7640

4.0289

4.7798

4.1560

-3.7006

-2.4549

-4.6539

-2.2064

0.6108

-0.4477

-1.1364

-2.4225

-2.5154

1.3670

0.2081

-1.0427

-1.9149

-2.4683

-2.4393

-3.5281

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-4.6060

-5.5342

-2.1576

0.2607

2.7383

4.7655

5.8735

4.5214

2.3409

-0.1527

2.7684

0.4689

3.1985

-3.4894

-3.3200

-1.9537

0.2639

2.3461

3.4638

3.3249

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

248
 
Table 3.116: Table of thermodynamic data as a function of temperature for Indeno[1,7-ab]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.459 414.503 414.503 ∞

100 83.658 315.173 656.514 −34.134 434.979 465.993 −243.405 

200 170.694 398.341 506.534 −21.639 424.139 501.326 −130.930 

250 221.330 441.831 489.218 −11.847 419.043 521.212 −108.899 

298.15 270.609 485.040 485.040 0.000 414.503 541.313 −94.834 

300 272.478 486.719 485.045 0.502 414.336 542.098 −94.386 

350 321.583 532.448 488.544 15.366 410.144 563.733 −84.131 

400 367.070 578.405 496.905 32.600 406.491 585.922 −76.512 

450 408.242 624.060 508.502 52.001 403.311 608.546 −70.637 

500 445.017 669.014 522.313 73.351 400.532 631.518 −65.973 

600 506.614 755.819 554.060 121.055 395.947 678.168 −59.039 

700 555.236 837.709 588.793 174.241 392.499 725.498 −54.136 

800 594.150 914.484 624.759 231.780 390.058 773.238 −50.486 

900 625.795 986.354 660.987 292.830 388.493 821.226 −47.662 

1000 651.886 1053.681 696.926 356.755 387.688 869.357 −45.410 

1100 673.636 1116.863 732.260 423.063 387.494 917.546 −43.570 

1200 691.929 1176.284 766.811 491.367 387.808 965.714 −42.036 

1300 707.430 1232.296 800.484 561.356 388.493 1013.850 −40.736 

1400 720.650 1285.219 833.236 632.777 389.450 1061.925 −39.620 

1500 731.992 1335.335 865.053 705.423 390.621 1109.926 −38.650 

1600 741.776 1382.897 895.945 779.123 391.905 1157.836 −37.799 

1700 750.261 1428.127 925.930 853.735 393.249 1205.645 −37.044 

1800 757.655 1471.225 955.037 929.139 394.595 1253.426 −36.373 

1900 764.129 1512.367 983.296 1005.235 395.921 1301.091 −35.769 

2000 769.823 1551.709 1010.740 1081.939 397.187 1348.708 −35.224 

2100 774.852 1589.393 1037.404 1159.178 398.331 1396.253 −34.729 

2200 779.311 1625.544 1063.321 1236.890 399.356 1443.748 −34.278 

2300 783.282 1660.275 1088.526 1315.024 400.257 1491.199 −33.865 

2400 786.829 1693.688 1113.049 1393.533 400.980 1538.575 −33.486 

2500 790.010 1725.874 1136.923 1472.377 401.535 1586.016 −33.137 

2600 792.872 1756.915 1160.175 1551.524 401.894 1633.344 −32.814 

2700 795.455 1786.888 1182.835 1630.943 402.060 1680.722 −32.515 

2800 797.793 1815.859 1204.928 1710.607 402.014 1728.113 −32.238 

2900 799.915 1843.893 1226.481 1790.494 401.733 1775.468 −31.979 

3000 801.847 1871.044 1247.516 1870.584 401.253 1822.857 −31.738 

3100 803.611 1897.366 1268.057 1950.858 400.511 1870.204 −31.512 

3200 805.224 1922.905 1288.124 2031.301 399.542 1917.638 −31.302 

3300 806.704 1947.706 1307.737 2111.898 398.332 1965.138 −31.105 

3400 808.063 1971.809 1326.916 2192.638 396.857 2012.608 −30.919 

3500 809.316 1995.251 1345.678 2273.507 395.123 2060.111 −30.745 

3600 810.472 2018.067 1364.040 2354.497 393.147 2107.738 −30.582 

3700 811.541 2040.288 1382.018 2435.599 390.904 2155.436 −30.429 

3800 812.531 2061.943 1399.627 2516.803 388.374 2203.151 −30.284 

3900 813.451 2083.061 1416.881 2598.103 385.590 2250.893 −30.147 

4000 814.305 2103.667 1433.794 2679.491 382.538 2298.823 −30.019 

4100 815.101 2123.784 1450.379 2760.962 379.191 2346.773 −29.898 

4200 815.844 2143.435 1466.647 2842.509 375.571 2394.801 −29.783 

4300 816.537 2162.640 1482.611 2924.129 371.666 2442.845 −29.674 

4400 817.186 2181.420 1498.280 3005.815 367.485 2491.058 −29.572 

4500 817.794 2199.791 1513.666 3087.565 363.038 2539.413 −29.476 

4600 818.364 2217.772 1528.778 3169.373 358.284 2587.878 −29.386 

4700 818.899 2235.377 1543.625 3251.236 353.236 2636.358 −29.299 

4800 819.403 2252.623 1558.217 3333.152 347.929 2685.033 −29.219 

4900 819.877 2269.524 1572.561 3415.116 342.305 2733.712 −29.141 

5000 820.323 2286.092 1586.667 3497.126 336.439 2782.659 −29.070 

249
 
3.117. Indeno[1,2,3-cd]pyrene
 

Other names: 1,10-(1,2-Phenylene)pyrene 

1,10-(o-Phenylene)pyrene 

o-Phenylenepyrene 

2,3-(o-Phenylene)pyrene 

2,3-Phenylenepyrene 

Formula: C22H12 

Mass: 276.331 g/mol 

CAS Number: 193-39-5 

Point Group: Cs 

Length: 13.74 Å 

Width: 9.883 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.390 

Cartesian coordinates:

C -4.9902 -0.1399 0.0000 C 3.2646 0.0416 0.0000 H -3.0253 -2.9392 0.0000

C -4.6394 -1.4817 0.0000 C 2.4651 -2.6598 0.0000 H -4.2958 1.9212 0.0000

C -3.2959 -1.8787 0.0000 C 3.8122 -2.3097 0.0000 H 0.4542 4.1029 0.0000

C -4.0132 0.8638 0.0000 C 4.2193 -0.9790 0.0000 H -1.9283 3.4036 0.0000

C -2.6861 0.4874 0.0000 C -0.4003 0.3657 0.0000 H 4.6710 1.7039 0.0000

C -2.3230 -0.9011 0.0000 C -0.8557 -1.0070 0.0000 H 2.9504 3.4827 0.0000

C -1.4571 1.2946 0.0000 C 0.0608 -2.0057 0.0000 H 2.1759 -3.7169 0.0000

C 0.2102 3.0345 0.0000 C 1.4757 -1.6709 0.0000 H 4.5699 -3.1010 0.0000

C -1.1383 2.6456 0.0000 C 1.9016 -0.3180 0.0000 H 5.2861 -0.7292 0.0000

C 1.2578 2.1033 0.0000 C 0.9337 0.7293 0.0000 H -0.2295 -3.0619 0.0000

C 3.6051 1.4475 0.0000 H -6.0478 0.1442 0.0000

C 2.6641 2.4251 0.0000 H -5.4225 -2.2472 0.0000

250
 
Table 3.117: Table of thermodynamic data as a function of temperature for Indeno[1,2,3-cd]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.158 371.002 371.002 ∞

100 83.347 314.152 652.865 −33.871 391.740 422.856 −220.873 

200 169.266 396.710 504.061 −21.470 380.806 458.319 −119.698 

250 219.586 439.845 486.878 −11.758 375.630 478.295 −99.932 

298.15 268.692 482.730 482.730 0.000 371.002 498.500 −87.333 

300 270.556 484.398 482.735 0.499 370.831 499.289 −86.932 

350 319.599 529.825 486.211 15.265 366.541 521.048 −77.761 

400 365.104 575.517 494.519 32.399 362.789 543.375 −70.956 

450 406.349 620.944 506.047 51.704 359.512 566.149 −65.715 

500 443.231 665.704 519.781 72.961 356.641 589.282 −61.561 

600 505.088 752.206 551.373 120.500 351.890 636.279 −55.392 

700 553.978 833.881 585.957 173.547 348.303 683.981 −51.038 

800 593.134 910.504 621.789 230.972 345.748 732.113 −47.801 

900 624.983 982.266 657.899 291.931 344.093 780.504 −45.298 

1000 651.240 1049.517 693.734 355.783 343.215 829.048 −43.304 

1100 673.123 1112.644 728.977 422.034 342.963 877.656 −41.676 

1200 691.520 1172.025 763.448 490.292 343.231 926.248 −40.318 

1300 707.102 1228.008 797.051 560.244 343.880 974.811 −39.168 

1400 720.386 1280.909 829.741 631.636 344.807 1023.316 −38.180 

1500 731.778 1331.009 861.503 704.258 345.954 1071.749 −37.321 

1600 741.603 1378.558 892.346 777.939 347.219 1120.093 −36.567 

1700 750.119 1423.779 922.288 852.535 348.547 1168.337 −35.898 

1800 757.538 1466.869 951.355 927.926 349.880 1216.553 −35.303 

1900 764.032 1508.005 979.578 1004.012 351.196 1264.653 −34.767 

2000 769.742 1547.343 1006.990 1080.707 352.452 1312.707 −34.284 

2100 774.784 1585.023 1033.624 1157.938 353.590 1360.688 −33.845 

2200 779.254 1621.171 1059.515 1235.644 354.608 1408.621 −33.444 

2300 783.233 1655.900 1084.695 1313.772 355.504 1456.509 −33.078 

2400 786.788 1689.311 1109.195 1392.277 356.223 1504.323 −32.740 

2500 789.975 1721.495 1133.048 1471.118 356.774 1552.202 −32.431 

2600 792.842 1752.535 1156.281 1550.261 357.129 1599.968 −32.143 

2700 795.429 1782.506 1178.922 1629.677 357.293 1647.783 −31.878 

2800 797.771 1811.477 1200.999 1709.339 357.245 1695.613 −31.631 

2900 799.896 1839.510 1222.536 1789.224 356.962 1743.406 −31.401 

3000 801.831 1866.661 1243.557 1869.312 356.479 1791.233 −31.188 

3100 803.596 1892.982 1264.084 1949.584 355.736 1839.019 −30.987 

3200 805.211 1918.521 1284.138 2030.026 354.766 1886.891 −30.800 

3300 806.692 1943.321 1303.739 2110.622 353.554 1934.830 −30.625 

3400 808.054 1967.424 1322.906 2191.360 352.078 1982.738 −30.460 

3500 809.307 1990.866 1341.658 2272.229 350.343 2030.679 −30.306 

3600 810.464 2013.681 1360.009 2353.219 348.366 2078.745 −30.161 

3700 811.534 2035.902 1377.978 2434.319 346.123 2126.881 −30.026 

3800 812.525 2057.557 1395.578 2515.523 343.593 2175.035 −29.897 

3900 813.445 2078.675 1412.823 2596.822 340.808 2223.216 −29.776 

4000 814.301 2099.281 1429.728 2678.210 337.755 2271.584 −29.663 

4100 815.097 2119.398 1446.305 2759.680 334.408 2319.973 −29.556 

4200 815.840 2139.049 1462.566 2841.227 330.787 2368.439 −29.455 

4300 816.534 2158.254 1478.522 2922.846 326.882 2416.922 −29.359 

4400 817.183 2177.033 1494.185 3004.533 322.700 2465.574 −29.269 

4500 817.791 2195.405 1509.564 3086.282 318.253 2514.367 −29.185 

4600 818.361 2213.385 1524.670 3168.090 313.499 2563.271 −29.106 

4700 818.897 2230.991 1539.511 3249.953 308.451 2612.189 −29.031 

4800 819.401 2248.237 1554.098 3331.868 303.144 2661.304 −28.960 

4900 819.875 2265.137 1568.437 3413.832 297.520 2710.421 −28.893 

5000 820.322 2281.705 1582.537 3495.842 291.654 2759.807 −28.831 

251
 
3.118. Indeno[1,2,3-cd]fluoranthene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C22H12 

276.331 g/mol 

193-43-1 

D2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.74 Å 

9.102 Å 

3.884 Å 

1.619 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

4.0146

2.8258

2.8255

4.0139

5.2153

5.2156

1.4307

0.6773

-0.6773

-1.4312

-0.7211

0.7199

1.4164

0.7215

-0.7229

-1.4183

-0.6935

0.6910

-1.2075

-0.0002

0.0003

-1.2067

-2.3835

-2.3839

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

-1.4307

-0.7199

0.7211

1.4313

-2.8255

-4.0139

-5.2153

-5.2156

-4.0146

-2.8258

-6.1656

-6.1662

1.2075

2.3839

2.3835

1.2067

0.7228

1.4183

0.6935

-0.6910

-1.4164

-0.7215

1.2376

-1.2346

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-4.0247

-4.0234

1.2384

-1.2368

-1.2385

1.2367

4.0234

6.1656

6.1662

4.0247

-2.5108

2.5128

3.3485

3.3491

-3.3484

-3.3492

-2.5128

-1.2377

1.2346

2.5108

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

252
 
Table 3.118: Table of thermodynamic data as a function of temperature for Indeno[1,2,3­

cd]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.029 464.635 464.635 ∞

100 87.943 308.872 653.140 −34.427 484.818 516.461 −269.766 

200 171.748 393.922 502.317 −21.679 474.230 552.301 −144.243 

250 221.661 437.559 484.978 −11.855 469.166 572.403 −119.595 

298.15 270.665 480.798 480.798 0.000 464.635 592.709 −103.838 

300 272.528 482.478 480.803 0.502 464.467 593.502 −103.336 

350 321.558 528.207 484.303 15.367 460.276 615.349 −91.834 

400 367.041 574.160 492.663 32.599 456.621 637.750 −83.280 

450 408.226 619.813 504.260 51.999 453.440 660.586 −76.677 

500 445.015 664.765 518.070 73.348 450.661 683.771 −71.432 

600 506.636 751.573 549.817 121.054 446.077 730.846 −63.624 

700 555.283 833.468 584.550 174.243 442.632 778.599 −58.099 

800 594.223 910.251 620.516 231.788 440.197 826.764 −53.981 

900 625.892 982.131 656.746 292.846 438.641 875.175 −50.793 

1000 652.003 1049.469 692.688 356.782 437.846 923.727 −48.250 

1100 673.766 1112.663 728.025 423.102 437.665 972.337 −46.171 

1200 692.068 1172.095 762.579 491.420 437.992 1020.925 −44.439 

1300 707.573 1228.119 796.256 561.423 438.691 1069.478 −42.971 

1400 720.794 1281.053 829.011 632.858 439.663 1117.970 −41.711 

1500 732.134 1331.179 860.833 705.519 440.848 1166.387 −40.616 

1600 741.915 1378.750 891.729 779.233 442.146 1214.713 −39.655 

1700 750.395 1423.988 921.719 853.858 443.503 1262.937 −38.805 

1800 757.784 1467.094 950.829 929.276 444.863 1311.131 −38.047 

1900 764.253 1508.242 979.092 1005.385 446.202 1359.208 −37.366 

2000 769.941 1547.591 1006.541 1082.100 447.479 1407.238 −36.753 

2100 774.964 1585.280 1033.209 1159.351 448.636 1455.194 −36.195 

2200 779.418 1621.437 1059.130 1237.074 449.671 1503.100 −35.687 

2300 783.383 1656.172 1084.338 1315.218 450.583 1550.962 −35.223 

2400 786.925 1689.589 1108.865 1393.737 451.315 1598.749 −34.795 

2500 790.101 1721.778 1132.742 1472.591 451.880 1646.599 −34.403 

2600 792.958 1752.823 1155.998 1551.746 452.247 1694.337 −34.039 

2700 795.537 1782.799 1178.661 1631.173 452.422 1742.123 −33.703 

2800 797.870 1811.774 1200.757 1710.845 452.384 1789.923 −33.391 

2900 799.989 1839.809 1222.313 1790.740 452.111 1837.686 −33.100 

3000 801.917 1866.963 1243.351 1870.837 451.638 1885.484 −32.829 

3100 803.677 1893.287 1263.894 1951.118 450.903 1933.238 −32.574 

3200 805.287 1918.829 1283.964 2031.567 449.940 1981.080 −32.337 

3300 806.764 1943.632 1303.580 2112.171 448.736 2028.988 −32.116 

3400 808.121 1967.736 1322.761 2192.916 447.267 2076.865 −31.906 

3500 809.370 1991.180 1341.525 2273.791 445.538 2124.775 −31.710 

3600 810.524 2013.997 1359.890 2354.787 443.568 2172.809 −31.526 

3700 811.591 2036.219 1377.870 2435.893 441.330 2220.914 −31.353 

3800 812.579 2057.876 1395.481 2517.102 438.805 2269.036 −31.189 

3900 813.496 2078.995 1412.737 2598.407 436.026 2317.185 −31.035 

4000 814.349 2099.602 1429.652 2679.799 432.978 2365.521 −30.890 

4100 815.143 2119.721 1446.239 2761.274 429.635 2413.877 −30.753 

4200 815.884 2139.373 1462.509 2842.826 426.019 2462.311 −30.623 

4300 816.576 2158.579 1478.474 2924.450 422.118 2510.762 −30.499 

4400 817.223 2177.359 1494.145 3006.140 417.941 2559.381 −30.383 

4500 817.829 2195.731 1509.533 3087.893 413.498 2608.142 −30.274 

4600 818.398 2213.712 1524.646 3169.704 408.747 2657.013 −30.171 

4700 818.932 2231.319 1539.495 3251.571 403.702 2705.899 −30.072 

4800 819.434 2248.566 1554.089 3333.490 398.399 2754.980 −29.980 

4900 819.907 2265.467 1568.435 3415.457 392.778 2804.065 −29.891 

5000 820.353 2282.035 1582.541 3497.470 386.915 2853.418 −29.809 

253
 
3.119. Phenanthro[10,1,2,3-cdef]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C22H12 

276.331 g/mol 

189-75-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.78 Å 

10.15 Å 

3.885 Å 

1.357 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

2.6175

1.5696

2.0450

3.4012

4.3578

3.9302

0.1590

-0.6936

-0.1622

1.1982

-0.9285

-0.1663

2.6075

1.6331

0.3249

-0.1434

0.8315

2.2003

1.7835

0.6717

-0.6477

-0.7817

-1.8683

-3.1206

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

1.1885

1.9959

-2.1433

-2.9036

-2.2834

-4.3096

-4.9340

-4.1755

-2.7975

3.3193

4.1927

-4.6803

-3.2013

-1.9994

0.7463

-0.4441

-1.7519

-0.3504

0.8803

2.0578

1.9904

-1.6287

-2.2763

3.0293

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

-6.0272

-4.9077

-2.1778

-2.9320

-0.7639

1.6951

-0.2944

5.4279

4.7176

2.3600

0.9419

-1.2692

2.9003

-2.6360

-4.0401

-4.1717

2.7865

0.6038

2.9631

3.6717

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

254
 
Table 3.119: Table of thermodynamic data as a function of temperature for Phenanthro[10,1,2,3­

cdef]fluorene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.667 481.665 481.665 ∞

100 84.330 317.292 659.860 −34.257 502.019 532.820 −278.311 

200 171.285 400.818 509.367 −21.710 491.229 567.921 −148.323 

250 222.070 444.457 491.995 −11.884 486.167 587.680 −122.786 

298.15 271.423 487.803 487.803 0.000 481.665 607.651 −106.456 

300 273.293 489.488 487.808 0.504 481.499 608.431 −105.935 

350 322.399 535.343 491.318 15.409 477.348 629.924 −94.009 

400 367.839 581.406 499.701 32.682 473.735 651.966 −85.136 

450 408.944 627.148 511.325 52.120 470.592 674.437 −78.285 

500 445.648 672.172 525.166 73.503 467.846 697.253 −72.840 

600 507.121 759.081 556.974 121.264 463.318 743.582 −64.733 

700 555.657 841.043 591.762 174.496 459.916 790.581 −58.993 

800 594.515 917.869 627.777 232.074 457.514 837.986 −54.714 

900 626.121 989.780 664.048 293.159 455.984 885.633 −51.400 

1000 652.184 1057.140 700.025 357.114 455.210 933.420 −48.756 

1100 673.911 1120.349 735.394 423.451 455.044 981.261 −46.595 

1200 692.185 1179.793 769.975 491.782 455.385 1029.080 −44.794 

1300 707.667 1235.825 803.675 561.795 456.095 1076.864 −43.268 

1400 720.871 1288.765 836.451 633.239 457.075 1124.585 −41.958 

1500 732.198 1338.896 868.291 705.907 458.266 1172.230 −40.820 

1600 741.968 1386.471 899.204 779.627 459.570 1219.784 −39.821 

1700 750.440 1431.712 929.208 854.257 460.933 1267.235 −38.937 

1800 757.822 1474.820 958.332 929.679 462.296 1314.657 −38.150 

1900 764.285 1515.970 986.607 1005.791 463.639 1361.962 −37.442 

2000 769.968 1555.321 1014.066 1082.510 464.919 1409.218 −36.804 

2100 774.988 1593.011 1040.743 1159.763 466.078 1456.402 −36.225 

2200 779.439 1629.169 1066.674 1237.489 467.116 1503.534 −35.698 

2300 783.401 1663.905 1091.890 1315.634 468.030 1550.623 −35.215 

2400 786.941 1697.323 1116.425 1394.155 468.764 1597.636 −34.771 

2500 790.115 1729.513 1140.308 1473.010 469.330 1644.713 −34.364 

2600 792.971 1760.558 1163.571 1552.167 469.698 1691.677 −33.986 

2700 795.548 1790.534 1186.240 1631.595 469.874 1738.690 −33.636 

2800 797.881 1819.509 1208.342 1711.268 469.838 1785.717 −33.312 

2900 799.998 1847.545 1229.903 1791.164 469.565 1832.706 −33.010 

3000 801.926 1874.700 1250.946 1871.262 469.093 1879.730 −32.728 

3100 803.685 1901.024 1271.494 1951.544 468.359 1926.711 −32.464 

3200 805.294 1926.565 1291.567 2031.994 467.397 1973.780 −32.218 

3300 806.770 1951.369 1311.187 2112.598 466.193 2020.914 −31.988 

3400 808.126 1975.474 1330.372 2193.344 464.725 2068.017 −31.771 

3500 809.376 1998.917 1349.140 2274.220 462.997 2115.153 −31.566 

3600 810.529 2021.735 1367.508 2355.216 461.027 2162.414 −31.375 

3700 811.595 2043.957 1385.491 2436.323 458.790 2209.745 −31.195 

3800 812.583 2065.614 1403.106 2517.532 456.265 2257.093 −31.025 

3900 813.500 2086.733 1420.365 2598.837 453.486 2304.468 −30.864 

4000 814.353 2107.340 1437.283 2680.230 450.439 2352.030 −30.714 

4100 815.146 2127.459 1453.872 2761.705 447.097 2399.613 −30.571 

4200 815.887 2147.111 1470.145 2843.257 443.481 2447.273 −30.436 

4300 816.579 2166.317 1486.112 2924.881 439.580 2494.950 −30.307 

4400 817.226 2185.097 1501.786 3006.572 435.403 2542.795 −30.186 

4500 817.832 2203.470 1517.175 3088.325 430.960 2590.782 −30.072 

4600 818.400 2221.451 1532.291 3170.137 426.210 2638.880 −29.965 

4700 818.934 2239.057 1547.142 3252.004 421.165 2686.991 −29.862 

4800 819.436 2256.304 1561.737 3333.923 415.862 2735.299 −29.765 

4900 819.909 2273.205 1576.085 3415.890 410.241 2783.610 −29.673 

5000 820.355 2289.774 1590.193 3497.903 404.379 2832.189 −29.587 

255
 
3.120. Indeno[6,7,1,2-defg]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C22H12 

276.331 g/mol 

777080-15-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.11 Å 

9.550 Å 

3.887 Å 

1.478 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-2.0988

-0.8354

-0.9927

-2.1456

-3.3779

-3.2712

-2.0290

-0.7666

0.4284

0.2669

1.7834

2.8047

-2.7106

-2.0063

-0.5623

0.1708

-0.5637

-2.0237

1.5944

2.2028

1.4305

0.0405

1.8369

0.8821

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

2.5689

1.2523

4.1745

5.2040

4.9581

3.6873

-4.5306

-4.4606

-3.2837

0.5176

1.0068

5.8151

-0.5443

-0.9829

1.3269

0.4431

-0.9639

-1.4406

0.1730

1.6025

2.2933

-2.2698

-3.2411

-1.6455

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

6.2421

4.3666

3.4799

2.0300

-0.6952

-3.2742

-5.4089

-5.5136

-4.2213

-2.0882

0.7914

2.4064

-2.5170

2.9053

3.2964

3.3887

2.1518

-0.3099

-2.5711

-3.8052

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

256
 
Table 3.120: Table of thermodynamic data as a function of temperature for Indeno[6,7,1,2­

defg]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.751 511.315 511.315 ∞

100 84.267 316.703 660.479 −34.378 531.547 562.407 −293.765 

200 171.971 400.429 509.417 −21.798 520.791 597.560 −156.064 

250 222.984 444.249 491.975 −11.931 515.769 617.334 −128.982 

298.15 272.447 487.767 487.767 0.000 511.315 637.311 −111.652 

300 274.320 489.458 487.772 0.506 511.150 638.091 −111.099 

350 323.461 535.475 491.294 15.463 507.052 659.582 −98.435 

400 368.892 581.679 499.705 32.790 503.492 681.613 −89.008 

450 409.961 627.544 511.367 52.280 500.400 704.068 −81.724 

500 446.616 672.672 525.248 73.712 497.705 726.861 −75.933 

600 507.978 759.748 557.140 121.565 493.267 773.131 −67.306 

700 556.405 841.833 592.009 174.877 489.946 820.057 −61.192 

800 595.167 918.754 628.098 232.525 487.613 867.378 −56.633 

900 626.691 990.736 664.436 293.670 486.144 914.933 −53.100 

1000 652.685 1058.152 700.473 357.679 485.424 962.621 −50.281 

1100 674.353 1121.407 735.895 424.063 485.306 1010.359 −47.977 

1200 692.577 1180.887 770.524 492.435 485.688 1058.070 −46.056 

1300 708.017 1236.949 804.268 562.486 486.434 1105.743 −44.428 

1400 721.185 1289.913 837.082 633.963 487.448 1153.350 −43.031 

1500 732.480 1340.065 868.958 706.660 488.669 1200.880 −41.817 

1600 742.224 1387.656 899.902 780.407 490.000 1248.316 −40.752 

1700 750.672 1432.913 929.935 855.062 491.387 1295.648 −39.810 

1800 758.033 1476.033 959.086 930.505 492.772 1342.949 −38.971 

1900 764.478 1517.195 987.385 1006.638 494.135 1390.132 −38.217 

2000 770.145 1556.554 1014.867 1083.375 495.434 1437.265 −37.537 

2100 775.150 1594.253 1041.565 1160.645 496.610 1484.325 −36.920 

2200 779.589 1630.418 1067.515 1238.386 497.663 1531.333 −36.358 

2300 783.540 1665.161 1092.749 1316.546 498.591 1578.297 −35.844 

2400 787.070 1698.584 1117.300 1395.080 499.339 1625.184 −35.370 

2500 790.235 1730.779 1141.200 1473.948 499.917 1672.135 −34.937 

2600 793.082 1761.829 1164.476 1553.117 500.297 1718.972 −34.534 

2700 795.652 1791.809 1187.159 1632.555 500.484 1765.858 −34.162 

2800 797.978 1820.788 1209.274 1712.239 500.457 1812.756 −33.817 

2900 800.089 1848.827 1230.847 1792.144 500.195 1859.618 −33.495 

3000 802.011 1875.985 1251.901 1872.250 499.731 1906.513 −33.195 

3100 803.765 1902.311 1272.460 1952.541 499.005 1953.366 −32.913 

3200 805.370 1927.856 1292.544 2032.999 498.051 2000.305 −32.651 

3300 806.842 1952.661 1312.173 2113.610 496.855 2047.310 −32.406 

3400 808.194 1976.768 1331.367 2194.363 495.394 2094.284 −32.174 

3500 809.440 2000.214 1350.144 2275.246 493.672 2141.291 −31.956 

3600 810.590 2023.033 1368.519 2356.248 491.708 2188.422 −31.753 

3700 811.653 2045.257 1386.511 2437.361 489.477 2235.623 −31.561 

3800 812.638 2066.915 1404.132 2518.576 486.958 2282.841 −31.379 

3900 813.552 2088.036 1421.399 2599.886 484.185 2330.086 −31.207 

4000 814.402 2108.644 1438.323 2681.284 481.143 2377.518 −31.047 

4100 815.194 2128.764 1454.919 2762.764 477.805 2424.970 −30.894 

4200 815.932 2148.417 1471.198 2844.321 474.194 2472.499 −30.749 

4300 816.622 2167.624 1487.171 2925.949 470.298 2520.046 −30.612 

4400 817.267 2186.406 1502.850 3007.644 466.125 2567.760 −30.483 

4500 817.871 2204.779 1518.245 3089.401 461.686 2615.616 −30.361 

4600 818.438 2222.761 1533.366 3171.217 456.940 2663.583 −30.245 

4700 818.971 2240.368 1548.222 3253.088 451.898 2711.563 −30.135 

4800 819.471 2257.616 1562.822 3335.010 446.599 2759.740 −30.031 

4900 819.943 2274.517 1577.174 3416.981 440.982 2807.919 −29.932 

5000 820.387 2291.087 1591.288 3498.998 435.122 2856.367 −29.840 

257
 
3.121. Naphtho[4,5,6-abc]aceanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C22H12 

276.331 g/mol 

777080-16-7 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.30 Å 

10.68 Å 

3.885 Å 

1.246 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-1.7779

-0.7221

0.5482

0.1773

-1.2362

3.8296

4.7084

4.2159

2.4810

1.9261

2.8045

2.3509

-0.3678

-1.3425

-0.5604

0.8019

0.9328

-2.3029

-1.1845

0.0844

-2.1181

-0.8021

0.3342

1.6727

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

0.9812

0.2561

-1.1121

-1.9487

-3.3717

-3.9315

-3.1464

-3.5239

-2.5461

-1.1422

4.2577

5.7885

1.9414

3.1990

3.2825

2.1018

1.9070

0.6462

-0.5606

-1.9322

-2.9062

-2.6464

-3.3106

-1.3646

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

4.8961

1.7905

3.0783

0.8551

-1.6039

-4.0180

-5.0222

-4.5845

-2.8557

-0.4393

0.9444

-2.9698

2.4925

4.1167

4.2611

2.7912

0.5403

-2.2031

-3.9578

-3.4858

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

258
 
Table 3.121: Table of thermodynamic data as a function of temperature for Naphtho[4,5,6­

abc]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.584 452.969 452.969 ∞

100 84.589 318.035 659.315 −34.128 473.451 504.178 −263.350 

200 170.535 401.384 509.446 −21.612 462.631 539.209 −140.824 

250 221.050 444.824 492.151 −11.832 457.523 558.944 −116.783 

298.15 270.275 487.978 487.978 0.000 452.969 578.902 −101.419 

300 272.142 489.656 487.983 0.502 452.801 579.682 −100.930 

350 321.221 535.331 491.478 15.348 448.591 601.172 −89.718 

400 366.697 581.238 499.830 32.563 444.920 623.218 −81.382 

450 407.871 626.849 511.414 51.946 441.721 645.701 −74.949 

500 444.659 671.764 525.210 73.277 438.924 668.535 −69.840 

600 506.309 758.509 556.928 120.948 434.306 714.913 −62.237 

700 555.005 840.357 591.632 174.107 430.831 761.976 −56.858 

800 593.996 917.106 627.572 231.627 428.370 809.453 −52.851 

900 625.711 988.962 663.779 292.665 426.794 857.180 −49.748 

1000 651.858 1056.283 699.699 356.584 425.983 905.050 −47.274 

1100 673.652 1119.465 735.018 422.892 425.789 952.979 −45.252 

1200 691.977 1178.888 769.556 491.199 426.106 1000.887 −43.567 

1300 707.500 1234.906 803.218 561.194 426.797 1048.762 −42.139 

1400 720.735 1287.834 835.961 632.623 427.762 1096.575 −40.913 

1500 732.086 1337.957 867.771 705.278 428.941 1144.314 −39.848 

1600 741.876 1385.525 898.657 778.988 430.235 1191.962 −38.913 

1700 750.363 1430.761 928.638 853.610 431.589 1239.509 −38.085 

1800 757.758 1473.865 957.740 929.025 432.946 1287.026 −37.348 

1900 764.231 1515.012 985.996 1005.131 434.282 1334.426 −36.685 

2000 769.922 1554.360 1013.438 1081.845 435.558 1381.778 −36.088 

2100 774.948 1592.049 1040.099 1159.093 436.712 1429.058 −35.545 

2200 779.404 1628.204 1066.015 1236.815 437.746 1476.287 −35.051 

2300 783.371 1662.939 1091.218 1314.958 438.657 1523.472 −34.598 

2400 786.915 1696.355 1115.741 1393.475 439.389 1570.582 −34.182 

2500 790.093 1728.544 1139.613 1472.329 439.952 1617.756 −33.800 

2600 792.951 1759.589 1162.865 1551.483 440.318 1664.817 −33.446 

2700 795.530 1789.564 1185.524 1630.909 440.493 1711.927 −33.119 

2800 797.865 1818.539 1207.617 1710.581 440.454 1759.050 −32.815 

2900 799.984 1846.575 1229.169 1790.475 440.180 1806.137 −32.531 

3000 801.913 1873.728 1250.204 1870.572 439.707 1853.258 −32.267 

3100 803.673 1900.052 1270.745 1950.852 438.971 1900.336 −32.020 

3200 805.284 1925.593 1290.812 2031.301 438.008 1947.502 −31.789 

3300 806.761 1950.396 1310.425 2111.905 436.804 1994.733 −31.573 

3400 808.118 1974.501 1329.604 2192.649 435.335 2041.934 −31.370 

3500 809.368 1997.945 1348.366 2273.525 433.606 2089.167 −31.178 

3600 810.522 2020.762 1366.728 2354.520 431.635 2136.525 −31.000 

3700 811.589 2042.984 1384.706 2435.626 429.397 2183.953 −30.831 

3800 812.577 2064.641 1402.316 2516.835 426.872 2231.398 −30.672 

3900 813.495 2085.760 1419.570 2598.139 424.092 2278.871 −30.521 

4000 814.347 2106.367 1436.484 2679.532 421.045 2326.531 −30.381 

4100 815.142 2126.485 1453.069 2761.007 417.702 2374.210 −30.247 

4200 815.882 2146.137 1469.337 2842.558 414.086 2421.968 −30.121 

4300 816.574 2165.343 1485.301 2924.182 410.185 2469.743 −30.001 

4400 817.222 2184.123 1500.971 3005.872 406.007 2517.685 −29.888 

4500 817.828 2202.495 1516.357 3087.625 401.564 2565.770 −29.782 

4600 818.397 2220.477 1531.469 3169.436 396.813 2613.965 −29.682 

4700 818.931 2238.083 1546.316 3251.303 391.768 2662.173 −29.586 

4800 819.433 2255.330 1560.909 3333.221 386.464 2710.578 −29.496 

4900 819.906 2272.231 1575.253 3415.188 380.844 2758.987 −29.411 

5000 820.352 2288.800 1589.359 3497.202 374.981 2807.663 −29.331 

259
 
3.122. Indeno[3,2,1,7-defg]chrysene
 

Other names: Dibenzo[b,mno]fluoranthene 

Naphtho[1,2,3,4-ghi]fluoranthene 

Formula: C22H12 

Mass: 276.331 g/mol 

CAS Number: 668-30-4 

Point Group: Cs 

Length: 13.34 Å 

Width: 10.50 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.271 

Cartesian coordinates:

C 2.2237 1.2024 0.0000 C -0.2491 -1.4914 0.0000 H 3.9816 2.4570 0.0000

C 4.0518 -0.9943 0.0000 C 0.4443 -0.3136 0.0000 H 1.2513 4.1112 0.0000

C 4.4577 0.3235 0.0000 C -0.1024 0.9994 0.0000 H -1.1683 4.5991 0.0000

C 3.5705 1.4432 0.0000 C -1.4653 1.2044 0.0000 H -2.8983 2.8446 0.0000

C 0.9464 1.9696 0.0000 C -1.6987 -1.3171 0.0000 H 0.1168 -3.6431 0.0000

C 0.5374 3.2824 0.0000 C -2.2804 -0.0113 0.0000 H 2.5720 -3.4740 0.0000

C -0.8558 3.5486 0.0000 C -3.6800 0.1027 0.0000 H -4.1295 1.1042 0.0000

C -1.8371 2.5692 0.0000 C -4.4876 -1.0185 0.0000 H -5.5772 -0.9104 0.0000

C 2.6620 -1.3017 0.0000 C -3.9172 -2.2939 0.0000 H -4.5627 -3.1783 0.0000

C 1.8477 -0.1839 0.0000 C -2.5429 -2.4384 0.0000 H -2.0971 -3.4406 0.0000

C 0.5911 -2.6547 0.0000 H 4.7856 -1.8068 0.0000

C 1.9680 -2.5597 0.0000 H 5.5320 0.5412 0.0000

260
 
Table 3.122: Table of thermodynamic data as a function of temperature for Indeno[3,2,1,7­

defg]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.489 423.903 423.903 ∞

100 84.950 316.972 657.551 −34.058 444.455 475.289 −248.260 

200 170.121 400.445 508.092 −21.529 433.648 510.414 −133.304 

250 220.159 443.737 490.867 −11.782 428.507 530.200 −110.777 

298.15 269.142 486.711 486.711 0.000 423.903 550.214 −96.393 

300 271.004 488.382 486.716 0.500 423.733 550.997 −95.935 

350 319.999 533.873 490.197 15.287 419.464 572.554 −85.447 

400 365.483 579.617 498.516 32.440 415.732 594.678 −77.655 

450 406.710 625.088 510.058 51.764 412.473 617.245 −71.646 

500 443.569 669.885 523.808 73.038 409.620 640.170 −66.877 

600 505.367 756.444 555.430 120.608 404.900 686.746 −59.785 

700 554.193 838.157 590.043 173.680 401.337 734.023 −54.772 

800 593.290 914.805 625.900 231.124 398.801 781.725 −51.040 

900 625.090 986.582 662.032 292.095 397.159 829.686 −48.153 

1000 651.309 1053.842 697.886 355.956 396.290 877.797 −45.850 

1100 673.162 1116.974 733.145 422.212 396.043 925.973 −43.970 

1200 691.537 1176.357 767.630 490.473 396.314 974.132 −42.402 

1300 707.104 1232.341 801.244 560.426 396.963 1022.262 −41.074 

1400 720.376 1285.242 833.944 631.817 397.891 1070.333 −39.934 

1500 731.761 1335.341 865.715 704.438 399.036 1118.333 −38.943 

1600 741.580 1382.889 896.565 778.117 400.299 1166.243 −38.073 

1700 750.093 1428.108 926.513 852.711 401.624 1214.054 −37.303 

1800 757.510 1471.197 955.586 928.099 402.955 1261.837 −36.617 

1900 764.002 1512.331 983.814 1004.182 404.267 1309.505 −36.000 

2000 769.712 1551.668 1011.231 1080.874 405.521 1357.126 −35.444 

2100 774.754 1589.346 1037.869 1158.102 406.655 1404.675 −34.939 

2200 779.225 1625.493 1063.763 1235.806 407.671 1452.175 −34.478 

2300 783.204 1660.221 1088.946 1313.931 408.564 1499.632 −34.057 

2400 786.760 1693.630 1113.450 1392.432 409.280 1547.014 −33.669 

2500 789.948 1725.813 1137.305 1471.271 409.828 1594.461 −33.314 

2600 792.816 1756.852 1160.540 1550.411 410.180 1641.795 −32.983 

2700 795.404 1786.823 1183.184 1629.824 410.342 1689.179 −32.678 

2800 797.746 1815.793 1205.263 1709.484 410.291 1736.577 −32.396 

2900 799.873 1843.824 1226.801 1789.366 410.006 1783.938 −32.132 

3000 801.808 1870.974 1247.824 1869.452 409.521 1831.334 −31.886 

3100 803.575 1897.295 1268.352 1949.722 408.776 1878.688 −31.655 

3200 805.191 1922.833 1288.407 2030.162 407.803 1926.130 −31.440 

3300 806.672 1947.633 1308.010 2110.756 406.589 1973.637 −31.239 

3400 808.034 1971.735 1327.179 2191.492 405.112 2021.114 −31.050 

3500 809.289 1995.176 1345.931 2272.359 403.375 2068.624 −30.872 

3600 810.447 2017.991 1364.284 2353.347 401.396 2116.259 −30.705 

3700 811.517 2040.211 1382.253 2434.446 399.151 2163.964 −30.549 

3800 812.509 2061.866 1399.854 2515.648 396.619 2211.687 −30.401 

3900 813.430 2082.984 1417.100 2596.945 393.832 2259.437 −30.261 

4000 814.286 2103.589 1434.006 2678.331 390.779 2307.375 −30.131 

4100 815.083 2123.706 1450.584 2759.800 387.430 2355.332 −30.007 

4200 815.826 2143.356 1466.845 2841.346 383.807 2403.368 −29.890 

4300 816.521 2162.561 1482.802 2922.964 379.901 2451.421 −29.778 

4400 817.170 2181.340 1498.466 3004.649 375.718 2499.641 −29.674 

4500 817.779 2199.711 1513.845 3086.397 371.270 2548.004 −29.576 

4600 818.349 2217.691 1528.952 3168.203 366.515 2596.477 −29.483 

4700 818.886 2235.297 1543.794 3250.065 361.465 2644.965 −29.395 

4800 819.390 2252.543 1558.380 3331.979 356.157 2693.648 −29.312 

4900 819.864 2269.443 1572.720 3413.942 350.532 2742.336 −29.233 

5000 820.312 2286.011 1586.820 3495.951 344.665 2791.291 −29.160 

261
 
3.123. Indeno[4,3,2,1-cdef]chrysene
 

Other names: Dibenzo[b,ghi]fluoranthene 

Indeno[7,1,2,3-cdef]chrysene 

Formula: C22H12 

Mass: 276.331 g/mol 

CAS Number: 203-25-8 

Point Group: Cs 

Length: 13.77 Å 

Width: 9.862 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.396 

Cartesian coordinates:

C 0.0273 1.2052 0.0000 C -1.3464 -2.1981 0.0000 H 5.9327 -0.5676 0.0000

C 1.1833 1.9123 0.0000 C -1.0950 -0.8463 0.0000 H 5.7875 1.9103 0.0000

C 2.4434 1.1892 0.0000 C -3.7199 -1.5432 0.0000 H 3.5822 3.0346 0.0000

C 2.5351 -0.2289 0.0000 C -2.7520 -2.5197 0.0000 H -0.2600 -4.0876 0.0000

C 3.8017 -0.8441 0.0000 C -3.4158 -0.1311 0.0000 H 1.9836 -3.0735 0.0000

C 4.9503 -0.0842 0.0000 C -2.0696 0.1779 0.0000 H -4.7777 -1.8291 0.0000

C 4.8677 1.3163 0.0000 C -1.4404 1.4647 0.0000 H -3.0398 -3.5764 0.0000

C 3.6398 1.9396 0.0000 C -2.2988 2.5337 0.0000 H -1.9409 3.5674 0.0000

C 1.3151 -1.0052 0.0000 C -3.6998 2.2728 0.0000 H -4.3683 3.1415 0.0000

C 0.1738 -0.2388 0.0000 C -4.2608 1.0098 0.0000 H -5.3478 0.8810 0.0000

C -0.1584 -2.9972 0.0000 H 1.2036 3.0073 0.0000

C 1.0997 -2.4239 0.0000 H 3.8595 -1.9394 0.0000

262
 
Table 3.123: Table of thermodynamic data as a function of temperature for Indeno[4,3,2,1­

cdef]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.434 427.573 427.573 ∞

100 84.280 317.176 657.404 −34.023 448.161 478.974 −250.185 

200 169.955 400.243 507.991 −21.550 437.298 514.104 −134.268 

250 220.399 443.544 490.745 −11.800 432.159 533.900 −111.550 

298.15 269.620 486.583 486.583 0.000 427.573 553.923 −97.043 

300 271.488 488.257 486.588 0.501 427.404 554.705 −96.581 

350 320.598 533.833 490.075 15.315 423.163 576.267 −86.001 

400 366.118 579.660 498.410 32.500 419.461 598.390 −78.140 

450 407.337 625.205 509.972 51.855 416.234 620.954 −72.077 

500 444.169 670.067 523.746 73.160 413.412 643.872 −67.263 

600 505.897 756.729 555.417 120.787 408.748 690.424 −60.105 

700 554.659 838.519 590.079 173.908 405.235 737.668 −55.044 

800 593.704 915.225 625.981 231.396 402.743 785.331 −51.276 

900 625.462 987.049 662.153 292.407 401.140 833.247 −48.359 

1000 651.646 1054.346 698.043 356.303 400.306 881.310 −46.034 

1100 673.469 1117.509 733.335 422.591 400.092 929.433 −44.134 

1200 691.818 1176.918 767.850 490.881 400.392 977.538 −42.550 

1300 707.361 1232.923 801.492 560.861 401.068 1025.610 −41.209 

1400 720.613 1285.842 834.216 632.277 402.020 1073.623 −40.057 

1500 731.978 1335.956 866.009 704.921 403.188 1121.562 −39.055 

1600 741.780 1383.518 896.880 778.621 404.472 1169.410 −38.177 

1700 750.277 1428.749 926.847 853.233 405.817 1217.157 −37.398 

1800 757.680 1471.848 955.937 928.640 407.165 1264.876 −36.705 

1900 764.161 1512.991 984.181 1004.739 408.494 1312.478 −36.082 

2000 769.858 1552.335 1011.612 1081.446 409.763 1360.032 −35.520 

2100 774.890 1590.021 1038.265 1158.688 410.912 1407.515 −35.009 

2200 779.351 1626.174 1064.172 1236.405 411.940 1454.947 −34.544 

2300 783.323 1660.907 1089.367 1314.542 412.846 1502.335 −34.118 

2400 786.870 1694.321 1113.881 1393.055 413.573 1549.648 −33.727 

2500 790.051 1726.508 1137.747 1471.904 414.132 1597.026 −33.367 

2600 792.912 1757.551 1160.992 1551.055 414.494 1644.290 −33.034 

2700 795.494 1787.525 1183.645 1630.477 414.665 1691.604 −32.725 

2800 797.832 1816.499 1205.732 1710.145 414.623 1738.931 −32.439 

2900 799.953 1844.533 1227.279 1790.036 414.346 1786.222 −32.173 

3000 801.884 1871.686 1248.309 1870.130 413.869 1833.547 −31.924 

3100 803.646 1898.009 1268.845 1950.408 413.131 1880.830 −31.691 

3200 805.258 1923.549 1288.907 2030.854 412.165 1928.200 −31.474 

3300 806.737 1948.351 1308.517 2111.455 410.958 1975.635 −31.271 

3400 808.095 1972.455 1327.691 2192.197 409.487 2023.041 −31.080 

3500 809.347 1995.898 1346.450 2273.070 407.756 2070.479 −30.900 

3600 810.502 2018.715 1364.808 2354.063 405.783 2118.041 −30.731 

3700 811.569 2040.936 1382.783 2435.168 403.543 2165.674 −30.573 

3800 812.559 2062.593 1400.389 2516.375 401.016 2213.324 −30.424 

3900 813.477 2083.711 1417.640 2597.677 398.234 2261.002 −30.282 

4000 814.331 2104.318 1434.551 2679.068 395.185 2308.866 −30.150 

4100 815.126 2124.436 1451.133 2760.541 391.841 2356.751 −30.025 

4200 815.867 2144.087 1467.399 2842.091 388.223 2404.713 −29.906 

4300 816.560 2163.293 1483.360 2923.713 384.321 2452.693 −29.794 

4400 817.208 2182.073 1499.027 3005.402 380.141 2500.840 −29.688 

4500 817.815 2200.445 1514.411 3087.153 375.697 2549.130 −29.589 

4600 818.384 2218.426 1529.521 3168.964 370.945 2597.530 −29.495 

4700 818.919 2236.032 1544.366 3250.829 365.899 2645.944 −29.406 

4800 819.422 2253.278 1558.956 3332.746 360.594 2694.554 −29.322 

4900 819.895 2270.179 1573.299 3414.712 354.972 2743.168 −29.242 

5000 820.341 2286.748 1587.403 3496.724 349.108 2792.049 −29.168 

263
 
3.124. Benzo[ghi]perylene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1,12-Benzoperylene 

C22H12 

276.331 g/mol 

191-24-2 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.67 Å 

10.40 Å 

3.885 Å 

1.122 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

0.7422

3.5518

2.8749

1.4766

2.8374

1.4285

2.8253

3.5180

1.3915

0.7040

-0.7120

0.6583

1.5737

1.5211

2.7237

2.7526

0.3080

0.3325

-2.1228

-0.9558

-2.1255

-0.9049

-3.3277

-3.3388

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

-1.4256

-0.7185

-3.5329

-2.8592

-2.8320

-1.4229

-0.7167

-1.4321

-2.8307

-3.5268

4.6474

3.4309

-2.1028

-0.8934

-0.8991

-2.0770

0.3536

0.3555

1.5855

2.7761

2.7696

1.5781

1.4999

3.6671

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

0.9402

3.3463

4.6141

-1.2755

1.2067

-4.6288

-3.3955

-0.8803

-3.3716

-4.6227

3.7142

-3.0871

-0.9525

-4.2678

-4.2878

-0.8781

-3.0328

3.7288

3.7218

1.5746

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

264
 
Table 3.124: Table of thermodynamic data as a function of temperature for Benzo[ghi]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −38.667 311.112 311.112 ∞

100 80.213 305.868 641.075 −33.521 332.201 364.145 −190.206 

200 167.762 386.782 493.515 −21.347 321.040 400.538 −104.608 

250 218.361 429.618 476.423 −11.701 315.797 421.019 −87.965 

298.15 267.543 472.295 472.295 0.000 311.112 441.721 −77.386 

300 269.409 473.955 472.300 0.497 310.939 442.530 −77.050 

350 318.486 519.208 475.762 15.206 306.592 464.816 −69.368 

400 364.037 564.754 484.039 32.286 302.786 487.677 −63.683 

450 405.345 610.059 495.529 51.539 299.457 510.992 −59.313 

500 442.301 654.717 509.221 72.748 296.538 534.673 −55.856 

600 504.308 741.063 540.728 120.201 291.702 582.776 −50.734 

700 553.326 822.628 575.233 173.177 288.043 631.599 −47.129 

800 592.582 899.171 610.993 230.542 285.428 680.860 −44.455 

900 624.509 970.873 647.039 291.450 283.722 730.388 −42.390 

1000 650.828 1038.077 682.819 355.258 282.800 780.073 −40.746 

1100 672.759 1101.167 718.012 421.469 282.510 829.827 −39.404 

1200 691.197 1160.517 752.440 489.693 282.743 879.569 −38.286 

1300 706.812 1216.476 786.003 559.615 283.361 929.284 −37.338 

1400 720.125 1269.357 818.657 630.979 284.261 978.943 −36.524 

1500 731.542 1319.439 850.388 703.577 285.383 1028.532 −35.816 

1600 741.388 1366.974 881.202 777.235 286.625 1078.033 −35.193 

1700 749.923 1412.183 911.117 851.811 287.933 1127.436 −34.641 

1800 757.359 1455.262 940.160 927.183 289.247 1176.813 −34.150 

1900 763.867 1496.389 968.362 1003.252 290.546 1226.074 −33.706 

2000 769.590 1535.719 995.753 1079.931 291.787 1275.289 −33.306 

2100 774.644 1573.392 1022.369 1157.147 292.910 1324.434 −32.943 

2200 779.125 1609.534 1048.243 1234.840 293.914 1373.530 −32.611 

2300 783.113 1644.257 1073.407 1312.956 294.798 1422.583 −32.307 

2400 786.676 1677.663 1097.892 1391.449 295.505 1471.561 −32.027 

2500 789.871 1709.842 1121.731 1470.279 296.045 1520.605 −31.771 

2600 792.745 1740.878 1144.951 1549.412 296.390 1569.536 −31.532 

2700 795.338 1770.846 1167.580 1628.818 296.545 1618.518 −31.311 

2800 797.685 1799.814 1189.646 1708.472 296.488 1667.513 −31.107 

2900 799.816 1827.844 1211.172 1788.348 296.196 1716.472 −30.916 

3000 801.755 1854.992 1232.182 1868.428 295.706 1765.467 −30.739 

3100 803.525 1881.311 1252.700 1948.694 294.956 1814.419 −30.572 

3200 805.144 1906.847 1272.745 2029.128 293.978 1863.459 −30.417 

3300 806.629 1931.646 1292.338 2109.718 292.760 1912.565 −30.273 

3400 807.993 1955.747 1311.497 2190.450 291.278 1961.641 −30.136 

3500 809.250 1979.187 1330.240 2271.313 289.537 2010.750 −30.008 

3600 810.410 2002.001 1348.585 2352.297 287.555 2059.984 −29.889 

3700 811.483 2024.220 1366.546 2433.392 285.306 2109.288 −29.777 

3800 812.476 2045.874 1384.140 2514.591 282.771 2158.610 −29.672 

3900 813.399 2066.991 1401.379 2595.885 279.981 2207.959 −29.572 

4000 814.256 2087.595 1418.278 2677.268 276.925 2257.496 −29.479 

4100 815.055 2107.711 1434.849 2758.734 273.573 2307.053 −29.392 

4200 815.799 2127.361 1451.104 2840.278 269.948 2356.688 −29.309 

4300 816.495 2146.565 1467.055 2921.893 266.039 2406.341 −29.231 

4400 817.146 2165.344 1482.713 3003.575 261.853 2456.161 −29.158 

4500 817.755 2183.714 1498.087 3085.320 257.403 2506.123 −29.090 

4600 818.327 2201.694 1513.189 3167.125 252.645 2556.196 −29.026 

4700 818.864 2219.299 1528.026 3248.985 247.593 2606.284 −28.965 

4800 819.369 2236.544 1542.607 3330.897 242.283 2656.567 −28.909 

4900 819.845 2253.444 1556.942 3412.858 236.656 2706.854 −28.855 

5000 820.293 2270.011 1571.039 3494.865 230.787 2757.409 −28.806 

265
 
3.125. Dibenzo[def,mno]chrysene
 

Other names: Anthanthrene 

Dibenzo[cd,jk]pyrene 

Formula: C22H12 

Mass: 276.331 g/mol 

CAS Number: 191-26-4 

Point Group: C2h 

Length: 12.84 Å 

Width: 9.538 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.346 

Cartesian coordinates:

C 4.2438 -0.5407 0.0000 C -1.8724 0.0322 0.0000 H 3.7430 2.8364 0.0000

C 4.5279 0.8330 0.0000 C -2.1632 -1.3499 0.0000 H 1.3366 3.3623 0.0000

C 3.5135 1.7648 0.0000 C -1.0953 -2.2923 0.0000 H -1.0732 3.8799 0.0000

C 2.1632 1.3499 0.0000 C -0.5173 0.4707 0.0000 H -3.4269 3.1078 0.0000

C 1.0953 2.2923 0.0000 C 0.5173 -0.4708 0.0000 H -5.0666 1.2645 0.0000

C -0.2129 1.8724 0.0000 C 0.2129 -1.8724 0.0000 H -5.5729 -1.1610 0.0000

C -1.3166 2.8110 0.0000 C 1.3165 -2.8111 0.0000 H -3.7430 -2.8364 0.0000

C -2.5976 2.3910 0.0000 C 2.5976 -2.3911 0.0000 H -1.3365 -3.3624 0.0000

C -2.9301 0.9820 0.0000 C 2.9302 -0.9820 0.0000 H 1.0731 -3.8799 0.0000

C -4.2437 0.5408 0.0000 C 1.8725 -0.0323 0.0000 H 3.4269 -3.1079 0.0000

C -4.5279 -0.8329 0.0000 H 5.0665 -1.2645 0.0000

C -3.5136 -1.7648 0.0000 H 5.5728 1.1613 0.0000

266
 
Table 3.125: Table of 

Dibenzo[def,mno]chrysene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

79.645 

168.046 

218.901 

S ◦

0.0 

304.669 

385.462 

428.392 

− G◦−H◦(298 K) 

T

∞

640.251 

492.445 

475.312 

H◦(T) − H◦(Tr) 

−38.638 

−33.558 

−21.397 

−11.730 

Δf H◦

332.930 

353.982 

342.807 

337.586 

Δf G◦

332.930 

386.045 

422.570 

443.115 

log Kf

∞

−201.645 

−110.362 

−92.582 

298.15 268.167 471.174 471.174 0.000 332.930 463.873 −81.267 

300 

350 

400 

450 

500 

270.033 

319.083 

364.558 

405.779 

442.656 

472.838 

518.186 

563.807 

609.169 

653.868 

471.179 

474.648 

482.942 

494.451 

508.165 

0.498 

15.238 

32.346 

51.623 

72.851 

332.758 

328.442 

324.664 

321.359 

318.459 

464.684 

487.023 

509.934 

533.295 

557.018 

−80.907 

−72.683 

−66.589 

−61.902 

−58.190 

600 

700 

800 

900 

1000 

504.548 

553.504 

592.730 

624.644 

650.956 

740.268 

821.864 

898.428 

970.147 

1037.365 

539.711 

574.250 

610.039 

646.110 

681.910 

120.334 

173.330 

230.712 

291.633 

355.454 

313.652 

310.014 

307.415 

305.723 

304.814 

605.204 

654.104 

703.441 

753.042 

802.799 

−52.687 

−48.809 

−45.929 

−43.705 

−41.933 

1100 

1200 

1300 

1400 

1500 

672.884 

691.319 

706.931 

720.240 

731.652 

1100.467 

1159.828 

1215.797 

1268.686 

1318.776 

717.122 

751.566 

785.144 

817.811 

849.554 

421.679 

489.915 

559.849 

631.225 

703.833 

304.537 

304.783 

305.412 

306.324 

307.457 

852.624 

902.435 

952.219 

1001.945 

1051.601 

−40.487 

−39.281 

−38.260 

−37.382 

−36.619 

1600 

1700 

1800 

1900 

2000 

741.493 

750.023 

757.453 

763.957 

769.675 

1366.318 

1411.533 

1454.618 

1495.749 

1535.084 

880.379 

910.304 

939.357 

967.566 

994.966 

777.503 

852.088 

927.471 

1003.548 

1080.236 

308.710 

310.028 

311.352 

312.660 

313.910 

1101.168 

1150.636 

1200.077 

1249.403 

1298.682 

−35.949 

−35.354 

−34.825 

−34.348 

−33.917 

2100 

2200 

2300 

2400 

2500 

774.724 

779.200 

783.184 

786.743 

789.934 

1572.761 

1608.907 

1643.633 

1677.042 

1709.224 

1021.589 

1047.469 

1072.640 

1097.131 

1120.975 

1157.461 

1235.162 

1313.285 

1391.784 

1470.621 

315.041 

316.053 

316.944 

317.658 

318.205 

1347.890 

1397.049 

1446.164 

1495.205 

1544.310 

−33.526 

−33.169 

−32.843 

−32.542 

−32.266 

2600 

2700 

2800 

2900 

3000 

792.805 

795.395 

797.739 

799.867 

801.803 

1740.263 

1770.233 

1799.202 

1827.234 

1854.384 

1144.201 

1166.835 

1188.905 

1210.436 

1231.451 

1549.760 

1629.173 

1708.831 

1788.713 

1868.798 

318.556 

318.716 

318.665 

318.379 

317.894 

1593.304 

1642.346 

1691.403 

1740.424 

1789.479 

−32.009 

−31.772 

−31.553 

−31.348 

−31.157 

3100 

3200 

3300 

3400 

3500 

803.571 

805.188 

806.670 

808.033 

809.288 

1880.704 

1906.242 

1931.042 

1955.144 

1978.585 

1251.972 

1272.021 

1291.617 

1310.780 

1329.527 

1949.068 

2029.507 

2110.101 

2190.837 

2271.704 

317.148 

316.175 

314.961 

313.483 

311.746 

1838.492 

1887.592 

1936.759 

1985.895 

2035.064 

−30.978 

−30.811 

−30.656 

−30.509 

−30.371 

3600 

3700 

3800 

3900 

4000 

810.446 

811.517 

812.509 

813.430 

814.286 

2001.400 

2023.620 

2045.275 

2066.393 

2086.998 

1347.875 

1365.839 

1383.435 

1400.677 

1417.579 

2352.692 

2433.790 

2514.992 

2596.290 

2677.676 

309.767 

307.522 

304.990 

302.204 

299.150 

2084.358 

2133.723 

2183.105 

2232.514 

2282.110 

−30.243 

−30.122 

−30.008 

−29.901 

−29.801 

4100 

4200 

4300 

4400 

4500 

815.083 

815.827 

816.521 

817.171 

817.780 

2107.115 

2126.765 

2145.970 

2164.749 

2183.120 

1434.152 

1450.410 

1466.364 

1482.023 

1497.400 

2759.145 

2840.691 

2922.309 

3003.994 

3085.742 

295.801 

292.179 

288.273 

284.090 

279.641 

2331.727 

2381.422 

2431.133 

2481.013 

2531.035 

−29.706 

−29.617 

−29.532 

−29.453 

−29.379 

4600 

4700 

4800 

4900 

5000 

818.350 

818.887 

819.391 

819.865 

820.313 

2201.100 

2218.706 

2235.952 

2252.852 

2269.420 

1512.503 

1527.342 

1541.926 

1556.262 

1570.360 

3167.548 

3249.411 

3331.325 

3413.288 

3495.297 

274.886 

269.836 

264.529 

258.904 

253.037 

2581.168 

2631.314 

2681.657 

2732.003 

2782.618 

−29.309 

−29.243 

−29.182 

−29.123 

−29.069 

267
 
3.126. Dibenzo[c,g]phenanthrene
 

Other names: 3,4,5,6-Dibenzophenanthrene 

γ,γ'

-Dibenzophenanthrene 

Formula: C22H14 

Mass: 278.347 g/mol 

CAS Number: 188-52-3 

Point Group: C2 

Length: 11.94 Å 

Width: 10.07 Å 

Breadth: 5.996 Å 

L/B Ratio: 1.186 

Cartesian coordinates:

C -3.2773 -2.5837 -0.5506 C 1.3239 2.0071 -0.3887 H 0.1548 -1.5093 1.3090

C -1.9742 -2.5853 -1.0788 C 0.7086 0.7845 -0.0796 H -4.7662 -1.4486 0.5058

C -1.1398 -1.5120 -0.8758 C 3.4379 0.9157 -0.8460 H -3.1491 2.9503 1.1596

C -3.7411 -1.4777 0.1191 C 2.6861 2.0432 -0.8315 H -4.4784 0.8464 1.2300

C -2.9083 -0.3491 0.2981 C 2.9150 -0.2983 -0.2941 H 1.1244 4.1723 -0.4625

C -1.5679 -0.3841 -0.1350 C 1.5748 -0.3555 0.1378 H -1.1995 4.1540 0.4389

C -2.7210 1.9986 0.8243 C 1.1657 -1.4887 0.8811 H 4.4653 0.9214 -1.2271

C -3.4521 0.8575 0.8460 C 2.0181 -2.5475 1.0863 H 3.0971 3.0012 -1.1705

C -1.3591 1.9850 0.3794 C 3.3215 -2.5243 0.5599 H -0.1292 -1.5171 -1.3045

C -0.7220 0.7721 0.0766 C 3.7670 -1.4116 -0.1111 H 1.6867 -3.4157 1.6654

C 0.6115 3.2293 -0.2414 H -3.9200 -3.4580 -0.6952 H 3.9792 -3.3871 0.7064

C -0.6694 3.2191 0.2240 H -1.6301 -3.4487 -1.6578 H 4.7922 -1.3662 -0.4959

268
 
Table 3.126: Table of 

Dibenzo[c,g]phenanthrene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

92.718 

181.498 

233.724 

S ◦

0.0 

319.242 

409.122 

455.186 

− G◦−H◦(298 K) 

T

∞

682.554 

523.411 

505.136 

H◦(T) − H◦(Tr) 

−42.209 

−36.331 

−22.858 

−12.488 

Δf H◦

395.470 

419.217 

406.661 

400.747 

Δf G◦

395.470 

459.896 

505.574 

530.987 

log Kf

∞

−240.220 

−132.040 

−110.941 

298.15 284.870 500.734 500.734 0.000 395.470 556.562 −97.505 

300 

350 

400 

450 

500 

286.815 

337.979 

385.466 

428.492 

466.957 

502.502 

550.596 

598.873 

646.804 

693.980 

500.740 

504.421 

513.211 

525.397 

539.904 

0.529 

16.161 

34.265 

54.633 

77.038 

395.276 

390.403 

386.164 

382.489 

379.304 

557.561 

585.005 

613.094 

641.685 

670.676 

−97.078 

−87.305 

−80.060 

−74.483 

−70.064 

600 

700 

800 

900 

1000 

531.498 

582.638 

623.776 

657.419 

685.308 

785.054 

870.973 

951.555 

1027.031 

1097.785 

573.240 

609.700 

647.451 

685.479 

723.209 

127.088 

182.891 

243.283 

307.397 

374.576 

374.135 

370.366 

367.826 

366.352 

365.796 

729.462 

789.005 

848.988 

909.221 

969.577 

−63.504 

−58.875 

−55.432 

−52.769 

−50.644 

1100 

1200 

1300 

1400 

1500 

708.671 

728.405 

745.187 

759.544 

771.893 

1164.230 

1226.762 

1285.746 

1341.509 

1394.344 

760.313 

796.604 

831.983 

866.405 

899.855 

444.309 

516.189 

589.891 

665.146 

741.733 

365.988 

366.801 

368.077 

369.704 

371.607 

1029.959 

1090.281 

1150.524 

1210.659 

1270.669 

−48.908 

−47.458 

−46.228 

−45.169 

−44.248 

1600 

1700 

1800 

1900 

2000 

782.570 

791.845 

799.941 

807.039 

813.289 

1444.510 

1492.238 

1537.732 

1581.177 

1622.735 

932.342 

963.884 

994.511 

1024.253 

1053.146 

819.469 

898.200 

977.799 

1058.155 

1139.178 

373.676 

375.846 

378.052 

380.267 

382.442 

1330.537 

1390.253 

1449.894 

1509.368 

1568.747 

−43.437 

−42.716 

−42.074 

−41.495 

−40.971 

2100 

2200 

2300 

2400 

2500 

818.815 

823.719 

828.089 

831.996 

835.501 

1662.552 

1700.759 

1737.473 

1772.800 

1806.836 

1081.224 

1108.522 

1135.075 

1160.916 

1186.076 

1220.789 

1302.921 

1385.515 

1468.523 

1551.901 

384.512 

386.477 

388.329 

390.009 

391.527 

1628.008 

1687.176 

1746.255 

1805.219 

1864.209 

−40.494 

−40.058 

−39.658 

−39.289 

−38.950 

2600 

2700 

2800 

2900 

3000 

838.657 

841.506 

844.086 

846.429 

848.563 

1839.668 

1871.373 

1902.024 

1931.686 

1960.418 

1210.586 

1234.476 

1257.773 

1280.503 

1302.690 

1635.612 

1719.622 

1803.904 

1888.432 

1973.183 

392.852 

393.986 

394.909 

395.595 

396.079 

1923.046 

1981.893 

2040.723 

2099.478 

2158.235 

−38.634 

−38.341 

−38.069 

−37.815 

−37.577 

3100 

3200 

3300 

3400 

3500 

850.511 

852.293 

853.929 

855.432 

856.817 

1988.274 

2015.305 

2041.557 

2067.072 

2091.889 

1324.359 

1345.531 

1366.226 

1386.466 

1406.268 

2058.138 

2143.279 

2228.592 

2314.061 

2399.674 

396.298 

396.286 

396.026 

395.497 

394.701 

2216.918 

2275.657 

2334.432 

2393.150 

2451.871 

−37.354 

−37.146 

−36.950 

−36.766 

−36.591 

3600 

3700 

3800 

3900 

4000 

858.095 

859.278 

860.374 

861.391 

862.337 

2116.045 

2139.572 

2162.502 

2184.864 

2206.685 

1425.650 

1444.629 

1463.220 

1481.438 

1499.297 

2485.421 

2571.290 

2657.273 

2743.362 

2829.549 

393.657 

392.338 

390.722 

388.844 

386.689 

2510.688 

2569.555 

2628.409 

2687.270 

2746.295 

−36.428 

−36.275 

−36.129 

−35.991 

−35.862 

4100 

4200 

4300 

4400 

4500 

863.218 

864.040 

864.807 

865.526 

866.198 

2227.989 

2248.800 

2269.141 

2289.031 

2308.489 

1516.812 

1533.993 

1550.854 

1567.405 

1583.659 

2915.827 

3002.191 

3088.633 

3175.150 

3261.737 

384.228 

381.485 

378.446 

375.120 

371.517 

2805.316 

2864.393 

2923.466 

2982.689 

3042.038 

−35.739 

−35.623 

−35.512 

−35.408 

−35.310 

4600 

4700 

4800 

4900 

5000 

866.830 

867.423 

867.980 

868.505 

869.000 

2327.534 

2346.183 

2364.451 

2382.353 

2399.905 

1599.623 

1615.310 

1630.727 

1645.885 

1660.790 

3348.389 

3435.102 

3521.872 

3608.697 

3695.572 

367.597 

363.370 

358.875 

354.052 

348.976 

3101.473 

3160.905 

3220.516 

3280.114 

3339.968 

−35.218 

−35.129 

−35.046 

−34.966 

−34.892 

269
 
3.127. Benzo[b]triphenylene
 

Other names: Dibenz[a,c]anthracene 

1,2:3,4-Dibenzanthracene 

2,3-Benztriphenylene 

Formula: C22H14 

Mass: 278.347 g/mol 

CAS Number: 215-58-7 

Point Group: C2v 

Length: 13.79 Å 

Width: 11.15 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.237 

Cartesian coordinates:

C -5.1041 0.6977 0.0000 C 3.4402 1.4538 0.0000 H -3.9110 -2.5068 0.0000

C -5.1009 -0.7206 0.0000 C 3.4430 2.8363 0.0000 H -3.9222 2.4892 0.0000

C -3.9227 -1.4111 0.0000 C 2.2341 3.5343 0.0000 H -1.4475 -2.4994 0.0000

C -3.9290 1.3935 0.0000 C 1.0382 2.8406 0.0000 H -1.4587 2.4929 0.0000

C -2.6841 0.6998 0.0000 C 2.2374 -0.7239 0.0000 H 4.3904 0.8981 0.0000

C -2.6809 -0.7119 0.0000 C 1.0239 -1.4314 0.0000 H 4.3908 3.3843 0.0000

C -1.4486 -1.3975 0.0000 C 1.0509 -2.8359 0.0000 H 2.2348 4.6291 0.0000

C -1.4548 1.3910 0.0000 C 2.2499 -3.5243 0.0000 H 0.0818 3.3856 0.0000

C -0.2493 0.7124 0.0000 C 3.4557 -2.8209 0.0000 H 0.0970 -3.3852 0.0000

C -0.2461 -0.7135 0.0000 C 3.4467 -1.4384 0.0000 H 2.2554 -4.6190 0.0000

C 1.0175 1.4360 0.0000 H -6.0639 1.2246 0.0000 H 4.4059 -3.3646 0.0000

C 2.2342 0.7339 0.0000 H -6.0584 -1.2518 0.0000 H 4.3944 -0.8785 0.0000

270
 
Table 3.127: Table of thermodynamic data as a function of temperature for Benzo[b]triphenylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.718 357.906 357.906 ∞

100 95.529 328.869 694.075 −36.521 354.557 394.274 −205.943 

200 182.332 420.133 534.428 −22.859 342.189 438.900 −114.627 

250 233.682 466.284 516.165 −12.470 336.294 463.760 −96.895 

298.15 284.233 511.770 511.770 0.000 331.000 488.802 −85.634 

300 286.159 513.534 511.776 0.528 330.805 489.780 −85.277 

350 336.930 561.495 515.447 16.117 325.889 516.675 −77.108 

400 384.187 609.616 524.212 34.161 321.590 544.223 −71.067 

450 427.098 657.388 536.361 54.462 317.848 572.281 −66.427 

500 465.521 704.415 550.822 76.796 314.592 600.746 −62.758 

600 530.099 795.228 584.055 126.704 309.281 658.503 −57.327 

700 581.340 880.939 620.408 182.372 305.377 717.039 −53.505 

800 622.594 961.355 658.055 242.640 302.712 776.034 −50.669 

900 656.348 1036.699 695.986 306.642 301.126 835.294 −48.478 

1000 684.338 1107.345 733.627 373.718 300.468 894.689 −46.733 

1100 707.792 1173.702 770.649 443.358 300.567 954.119 −45.306 

1200 727.607 1236.161 806.865 515.156 301.297 1013.498 −44.116 

1300 744.462 1295.084 842.175 588.781 302.497 1072.805 −43.105 

1400 758.884 1350.796 876.534 663.967 304.055 1132.008 −42.235 

1500 771.290 1403.587 909.926 740.491 305.895 1191.091 −41.477 

1600 782.019 1453.716 942.360 818.169 307.906 1250.038 −40.809 

1700 791.340 1501.412 973.854 896.848 310.023 1308.835 −40.215 

1800 799.477 1546.879 1004.436 976.398 312.181 1367.559 −39.685 

1900 806.612 1590.300 1034.137 1056.710 314.351 1426.120 −39.206 

2000 812.894 1631.836 1062.991 1137.692 316.485 1484.588 −38.773 

2100 818.449 1671.635 1091.033 1219.264 318.517 1542.940 −38.378 

2200 823.380 1709.825 1118.298 1301.361 320.447 1601.201 −38.017 

2300 827.774 1746.525 1144.819 1383.923 322.266 1659.374 −37.685 

2400 831.702 1781.839 1170.631 1466.900 323.916 1717.433 −37.378 

2500 835.228 1815.863 1195.764 1550.250 325.406 1775.520 −37.097 

2600 838.401 1848.685 1220.248 1633.934 326.704 1833.454 −36.834 

2700 841.266 1880.381 1244.114 1717.920 327.814 1891.401 −36.591 

2800 843.861 1911.023 1267.388 1802.178 328.713 1949.330 −36.364 

2900 846.217 1940.677 1290.097 1886.684 329.377 2007.186 −36.153 

3000 848.364 1969.402 1312.264 1971.414 329.840 2065.044 −35.955 

3100 850.323 1997.252 1333.913 2056.350 330.040 2122.829 −35.769 

3200 852.116 2024.277 1355.067 2141.473 330.009 2180.670 −35.595 

3300 853.761 2050.524 1375.746 2226.768 329.732 2238.548 −35.433 

3400 855.273 2076.034 1395.969 2312.221 329.187 2296.369 −35.279 

3500 856.666 2100.847 1415.756 2397.819 328.376 2354.195 −35.134 

3600 857.952 2124.998 1435.123 2483.551 327.317 2412.116 −34.998 

3700 859.142 2148.521 1454.087 2569.406 325.984 2470.088 −34.871 

3800 860.244 2171.448 1472.665 2655.376 324.355 2528.047 −34.750 

3900 861.268 2193.807 1490.870 2741.453 322.465 2586.014 −34.635 

4000 862.219 2215.624 1508.717 2827.627 320.297 2644.144 −34.528 

4100 863.105 2236.926 1526.220 2913.894 317.825 2702.271 −34.427 

4200 863.932 2257.735 1543.390 3000.247 315.071 2760.455 −34.331 

4300 864.705 2278.072 1560.240 3086.679 312.021 2818.635 −34.239 

4400 865.427 2297.960 1576.781 3173.186 308.685 2876.965 −34.153 

4500 866.104 2317.416 1593.024 3259.763 305.073 2935.421 −34.073 

4600 866.739 2336.459 1608.980 3346.405 301.143 2993.964 −33.997 

4700 867.336 2355.106 1624.657 3433.109 296.907 3052.503 −33.924 

4800 867.897 2373.372 1640.066 3519.871 292.404 3111.222 −33.856 

4900 868.425 2391.273 1655.215 3606.688 287.573 3169.928 −33.791 

5000 868.923 2408.823 1670.112 3693.555 282.489 3228.890 −33.731 

271
 
3.128. Benzo[g]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C22H14 

278.347 g/mol 

196-78-1 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.73 Å 

10.41 Å 

4.927 Å 

1.319 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-0.3596

0.3828

-2.3409

-1.7312

-1.6000

-0.2022

-0.1187

0.5690

1.9525

0.5950

2.6875

2.0048

-3.6517

-2.4896

-2.4006

-3.6141

-1.2024

-1.2422

1.2023

-0.0057

2.4323

2.4135

1.2513

0.0419

0.4570

0.4316

-0.0455

0.1869

-0.0404

0.1317

0.2017

0.0841

0.4914

0.4438

0.1851

-0.0685

C

C

C

C

C

C

C

C

C

C

H

H

2.7811

4.1443

4.8199

4.1004

-2.2860

-1.5626

-2.2551

-3.6141

-4.3283

-3.6726

0.1224

1.4562

-1.0491

-0.9634

0.2240

1.3162

0.0707

1.2564

2.4846

2.5324

1.3499

0.1378

-4.6064

-2.5457

-0.5408

-0.6632

-0.3206

0.0873

-0.1427

0.0564

0.0537

-0.1715

-0.4021

-0.3834

0.6918

0.6588

H

H

H

H

H

H

H

H

H

H

H

H

-3.4254

-2.3147

2.4981

0.0195

2.2788

4.7193

5.9109

4.6051

-1.6941

-4.1390

-5.4057

-4.2272

-2.3504

-4.5401

3.3539

3.3372

-1.9831

-1.8183

0.2676

2.2578

3.4147

3.4932

1.3929

-0.7985

-0.2276

0.1793

0.7244

0.6067

-0.8275

-1.0343

-0.3985

0.3325

0.2292

-0.1750

-0.5914

-0.5480

272
 
Table 3.128: Table of thermodynamic data as a function of temperature for Benzo[g]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.547 378.775 378.775 ∞

100 94.668 329.916 694.809 −36.489 402.363 441.975 −230.859 

200 182.226 420.834 535.200 −22.873 389.949 486.520 −127.063 

250 233.839 466.990 516.922 −12.483 384.056 511.345 −106.837 

298.15 284.595 512.523 512.523 0.000 378.775 536.352 −93.965 

300 286.528 514.289 512.528 0.528 378.580 537.329 −93.555 

350 337.464 562.319 516.205 16.140 373.687 564.184 −84.198 

400 384.837 610.520 524.983 34.215 369.418 591.690 −77.265 

450 427.817 658.373 537.151 54.550 365.711 619.700 −71.931 

500 466.272 705.478 551.636 76.921 362.491 648.114 −67.707 

600 530.834 796.428 584.922 126.904 357.255 705.757 −61.440 

700 582.005 882.247 621.331 182.642 353.421 764.168 −57.022 

800 623.171 962.746 659.031 242.972 350.819 823.028 −53.737 

900 656.838 1038.153 697.012 307.027 349.285 882.145 −51.197 

1000 684.752 1108.847 734.698 374.148 348.673 941.392 −49.172 

1100 708.142 1175.240 771.761 443.827 348.810 1000.671 −47.517 

1200 727.903 1237.727 808.014 515.656 349.572 1059.894 −46.135 

1300 744.713 1296.672 843.357 589.309 350.800 1119.043 −44.963 

1400 759.098 1352.401 877.745 664.518 352.381 1178.087 −43.954 

1500 771.475 1405.206 911.165 741.062 354.241 1237.009 −43.076 

1600 782.179 1455.346 943.622 818.757 356.269 1295.793 −42.302 

1700 791.480 1503.051 975.138 897.451 358.401 1354.426 −41.616 

1800 799.600 1548.525 1005.740 977.014 360.572 1412.986 −41.003 

1900 806.720 1591.952 1035.459 1057.338 362.753 1471.382 −40.450 

2000 812.991 1633.495 1064.330 1138.330 364.897 1529.684 −39.950 

2100 818.535 1673.297 1092.387 1219.912 366.939 1587.870 −39.495 

2200 823.458 1711.492 1119.666 1302.016 368.877 1645.965 −39.079 

2300 827.844 1748.194 1146.201 1384.585 370.703 1703.971 −38.698 

2400 831.766 1783.511 1172.024 1467.569 372.360 1761.863 −38.345 

2500 835.285 1817.538 1197.168 1550.925 373.856 1819.782 −38.021 

2600 838.453 1850.362 1221.664 1634.615 375.159 1877.549 −37.720 

2700 841.314 1882.060 1245.539 1718.606 376.274 1935.328 −37.440 

2800 843.905 1912.704 1268.822 1802.869 377.178 1993.089 −37.181 

2900 846.259 1942.359 1291.539 1887.379 377.846 2050.777 −36.938 

3000 848.402 1971.086 1313.714 1972.113 378.314 2108.466 −36.711 

3100 850.358 1998.937 1335.371 2057.053 378.517 2166.083 −36.497 

3200 852.149 2025.963 1356.532 2142.180 378.490 2223.756 −36.298 

3300 853.792 2052.211 1377.218 2227.478 378.216 2281.465 −36.112 

3400 855.302 2077.722 1397.447 2312.933 377.674 2339.118 −35.935 

3500 856.693 2102.535 1417.240 2398.534 376.866 2396.774 −35.769 

3600 857.978 2126.687 1436.613 2484.269 375.809 2454.527 −35.614 

3700 859.166 2150.211 1455.583 2570.126 374.479 2512.330 −35.467 

3800 860.267 2173.139 1474.165 2656.099 372.852 2570.120 −35.328 

3900 861.289 2195.498 1492.376 2742.177 370.964 2627.918 −35.196 

4000 862.239 2217.316 1510.227 2828.354 368.799 2685.879 −35.073 

4100 863.125 2238.618 1527.734 2914.623 366.328 2743.837 −34.956 

4200 863.950 2259.427 1544.909 3000.977 363.576 2801.852 −34.845 

4300 864.722 2279.765 1561.763 3087.411 360.528 2859.862 −34.740 

4400 865.444 2299.653 1578.308 3173.920 357.193 2918.023 −34.641 

4500 866.120 2319.110 1594.555 3260.498 353.583 2976.309 −34.547 

4600 866.754 2338.153 1610.514 3347.142 349.655 3034.682 −34.459 

4700 867.350 2356.800 1626.194 3433.848 345.421 3093.053 −34.375 

4800 867.911 2375.067 1641.606 3520.611 340.919 3151.602 −34.296 

4900 868.438 2392.968 1656.758 3607.429 336.089 3210.138 −34.220 

5000 868.936 2410.518 1671.658 3694.298 331.007 3268.931 −34.150 

273
 
3.129. Dibenzo[b,g]phenanthrene
 

Other names: Naphth[1,2-a]anthracene 

Naphtho-2'

,3',3,4-phenanthrene 

Formula: C22H14 

Mass: 278.347 g/mol 

CAS Number: 195-06-2 

Point Group: C1 

Length: 14.00 Å 

Width: 10.14 Å 

Breadth: 4.779 Å 

L/B Ratio: 1.381 

Cartesian coordinates:

C 4.4689 -2.0257 0.3678 C -1.1256 0.6070 -0.0056 H 5.1605 1.2283 -0.4322

C 5.2201 -0.8618 0.0461 C -1.6825 1.8832 0.0962 H 2.5236 -2.8675 0.6879

C 4.5917 0.3245 -0.1869 C -3.0731 2.0638 0.3577 H 3.0674 2.5378 -0.4949

C 3.1092 -1.9749 0.4404 C -3.9004 0.9918 0.4615 H 0.4678 -1.5973 0.4972

C 2.4173 -0.7485 0.1916 C -2.0319 -0.5157 -0.0871 H 1.0640 3.8538 -0.4828

C 3.1672 0.4119 -0.1130 C -3.4010 -0.3185 0.1996 H -1.3762 4.0379 -0.0564

C 2.4902 1.6243 -0.3042 C -4.3045 -1.4104 0.1797 H -3.4553 3.0826 0.4916

C 1.0162 -0.6796 0.2391 C -3.8777 -2.6612 -0.1831 H -4.9609 1.1160 0.7088

C 0.3285 0.5023 -0.0199 C -2.5354 -2.8529 -0.5613 H -5.3527 -1.2352 0.4485

C 1.1030 1.6838 -0.2302 C -1.6437 -1.8113 -0.5161 H -4.5711 -3.5081 -0.1988

C 0.4513 2.9648 -0.2940 H 5.0040 -2.9624 0.5553 H -2.2101 -3.8425 -0.8990

C -0.8772 3.0619 -0.0766 H 6.3110 -0.9374 -0.0090 H -0.6082 -1.9865 -0.8383

274
 
Table 3.129: Table of 

Dibenzo[b,g]phenanthrene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

92.926 

181.470 

233.548 

S ◦

0.0 

328.100 

418.064 

464.106 

− G◦−H◦(298 K) 

T

∞

691.349 

532.267 

514.008 

H◦(T) − H◦(Tr) 

−42.259 

−36.325 

−22.841 

−12.476 

Δf H◦

381.456 

405.210 

392.664 

386.745 

Δf G◦

381.456 

445.003 

489.789 

514.755 

log Kf

∞

−232.441 

−127.917 

−107.550 

298.15 284.552 509.611 509.611 0.000 381.456 539.902 −94.587 

300 

350 

400 

450 

500 

286.491 

337.524 

384.911 

427.873 

466.305 

511.377 

559.410 

607.620 

655.481 

702.590 

509.616 

513.293 

522.072 

534.241 

548.728 

0.528 

16.141 

34.219 

54.558 

76.931 

381.262 

376.369 

372.105 

368.400 

365.183 

540.884 

567.886 

595.536 

623.691 

652.250 

−94.174 

−84.751 

−77.767 

−72.395 

−68.139 

600 

700 

800 

900 

1000 

530.848 

582.037 

623.242 

656.950 

684.899 

793.544 

879.367 

959.873 

1035.290 

1105.998 

582.018 

618.430 

656.133 

694.118 

731.808 

126.916 

182.656 

242.991 

307.055 

374.190 

359.949 

356.117 

353.520 

351.996 

351.396 

710.181 

768.880 

828.028 

887.432 

946.965 

−61.826 

−57.373 

−54.064 

−51.504 

−49.463 

1100 

1200 

1300 

1400 

1500 

708.315 

728.094 

744.914 

759.303 

771.680 

1172.406 

1234.909 

1293.870 

1349.614 

1402.433 

768.875 

805.132 

840.481 

874.875 

908.301 

443.884 

515.732 

589.405 

664.634 

741.198 

351.550 

352.329 

353.577 

355.178 

357.059 

1006.527 

1066.033 

1125.463 

1184.786 

1243.986 

−47.795 

−46.402 

−45.221 

−44.204 

−43.319 

1600 

1700 

1800 

1900 

2000 

782.380 

791.676 

799.789 

806.902 

813.164 

1452.586 

1500.303 

1545.789 

1589.226 

1630.777 

940.765 

972.287 

1002.894 

1032.619 

1061.496 

818.914 

897.628 

977.210 

1057.552 

1138.562 

359.108 

361.259 

363.449 

365.649 

367.811 

1303.047 

1361.956 

1420.790 

1479.459 

1538.034 

−42.539 

−41.847 

−41.229 

−40.672 

−40.168 

2100 

2200 

2300 

2400 

2500 

818.701 

823.615 

827.993 

831.908 

835.420 

1670.588 

1708.790 

1745.499 

1780.822 

1814.855 

1089.559 

1116.844 

1143.384 

1169.212 

1194.361 

1220.161 

1302.281 

1384.866 

1467.864 

1551.234 

369.870 

371.824 

373.665 

375.337 

376.846 

1596.491 

1654.856 

1713.132 

1771.293 

1829.481 

−39.710 

−39.290 

−38.906 

−38.550 

−38.224 

2600 

2700 

2800 

2900 

3000 

838.581 

841.436 

844.021 

846.368 

848.506 

1847.683 

1879.386 

1910.035 

1939.694 

1968.424 

1218.862 

1242.742 

1266.029 

1288.751 

1310.930 

1634.937 

1718.940 

1803.215 

1887.736 

1972.482 

378.163 

379.290 

380.206 

380.886 

381.364 

1887.517 

1945.562 

2003.591 

2061.545 

2119.501 

−37.920 

−37.638 

−37.377 

−37.132 

−36.903 

3100 

3200 

3300 

3400 

3500 

850.457 

852.243 

853.881 

855.387 

856.775 

1996.279 

2023.308 

2049.558 

2075.072 

2099.888 

1332.591 

1353.756 

1374.445 

1394.678 

1414.474 

2057.431 

2142.567 

2227.875 

2313.339 

2398.948 

381.578 

381.560 

381.295 

380.762 

379.962 

2177.384 

2235.323 

2293.297 

2351.215 

2409.136 

−36.688 

−36.487 

−36.299 

−36.121 

−35.954 

3600 

3700 

3800 

3900 

4000 

858.055 

859.240 

860.338 

861.357 

862.304 

2124.042 

2147.568 

2170.498 

2192.859 

2214.678 

1433.850 

1452.823 

1471.409 

1489.622 

1507.477 

2484.691 

2570.556 

2656.536 

2742.621 

2828.805 

378.913 

377.591 

375.971 

374.090 

371.931 

2467.154 

2525.221 

2583.275 

2641.337 

2699.562 

−35.797 

−35.649 

−35.509 

−35.376 

−35.252 

4100 

4200 

4300 

4400 

4500 

863.187 

864.010 

864.779 

865.499 

866.173 

2235.982 

2256.793 

2277.132 

2297.021 

2316.479 

1524.987 

1542.164 

1559.021 

1575.568 

1591.817 

2915.080 

3001.440 

3087.880 

3174.394 

3260.978 

369.467 

366.721 

363.679 

360.350 

356.745 

2757.783 

2816.062 

2874.336 

2932.759 

2991.309 

−35.134 

−35.022 

−34.916 

−34.816 

−34.721 

4600 

4700 

4800 

4900 

5000 

866.805 

867.399 

867.958 

868.484 

868.980 

2335.524 

2354.172 

2372.440 

2390.342 

2407.892 

1607.779 

1623.462 

1638.876 

1654.030 

1668.932 

3347.628 

3434.338 

3521.106 

3607.929 

3694.802 

352.822 

348.593 

344.096 

339.270 

334.192 

3049.945 

3108.578 

3167.390 

3226.190 

3285.245 

−34.633 

−34.547 

−34.468 

−34.391 

−34.320 

275
 
3.130. Benzo[c]chrysene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1,2,5,6-Dibenzophenanthrene 

C22H14 

278.347 g/mol 

194-69-4 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.39 Å 

9.356 Å 

4.791 Å 

1.538 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

3.4517

4.6820

4.7169

2.2825

2.2724

3.5243

3.6083

2.4926

1.0614

1.2063

0.0761

-1.1742

-2.4366

-1.8272

-0.4884

-1.7165

-0.3513

0.2697

1.6875

2.4480

0.4430

1.8390

2.6899

2.1619

-0.5100

-0.2152

0.0893

-0.4386

-0.0662

0.1314

0.3128

0.2167

0.0374

0.0510

-0.0870

-0.1926

C

C

C

C

C

C

C

C

C

C

H

H

-0.2740

-1.3761

-1.8009

-0.5409

-2.9276

-2.7199

-3.8436

-5.1110

-5.3112

-4.2378

3.4304

5.6033

-0.0899

0.7621

-1.9559

-1.4558

-1.1299

0.2326

1.0488

0.5185

-0.8483

-1.6609

-3.4914

-2.4175

0.1243

-0.0539

0.5207

0.4721

0.2174

-0.0563

-0.3275

-0.3351

-0.0673

0.2073

-0.8037

-0.2480

H

H

H

H

H

H

H

H

H

H

H

H

5.6720

1.3385

4.5912

2.5473

0.2300

-2.0516

-1.9797

0.3026

-3.6812

-5.9751

-6.3273

-4.3827

0.0113

-2.2166

2.1392

3.5409

3.7748

2.8073

-3.0004

-2.1097

2.1178

1.1559

-1.2557

-2.7262

0.2883

-0.6939

0.4890

0.2849

-0.1227

-0.3511

0.8015

0.7326

-0.5322

-0.5494

-0.0786

0.4196

276
 
Table 3.130: Table of thermodynamic data as a function of temperature for Benzo[c]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.311 372.142 372.142 ∞

100 93.291 328.629 692.103 −36.347 395.872 435.613 −227.536 

200 181.560 418.756 532.962 −22.841 383.348 480.335 −125.448 

250 233.548 464.807 514.704 −12.474 377.431 505.267 −105.568 

298.15 284.503 510.307 510.307 0.000 372.142 530.380 −92.918 

300 286.440 512.073 510.312 0.528 371.947 531.361 −92.516 

350 337.459 560.097 513.988 16.138 367.052 558.327 −83.324 

400 384.851 608.298 522.766 34.213 362.784 585.944 −76.515 

450 427.825 656.153 534.933 54.549 359.077 614.065 −71.277 

500 466.267 703.257 549.418 76.920 355.857 642.590 −67.130 

600 530.816 794.205 582.704 126.901 350.620 700.456 −60.979 

700 581.996 880.023 619.111 182.638 346.784 759.088 −56.643 

800 623.182 960.521 656.811 242.968 344.182 818.171 −53.420 

900 656.873 1035.931 694.792 307.025 342.651 877.510 −50.928 

1000 684.807 1106.629 732.478 374.151 342.043 936.980 −48.942 

1100 708.212 1173.028 769.541 443.836 342.187 996.480 −47.318 

1200 727.984 1235.522 805.795 515.673 342.956 1055.924 −45.962 

1300 744.801 1294.474 841.140 589.334 344.192 1115.293 −44.812 

1400 759.190 1350.210 875.529 664.552 345.782 1174.556 −43.822 

1500 771.568 1403.021 908.951 741.105 347.651 1233.697 −42.960 

1600 782.271 1453.167 941.410 818.810 349.689 1292.699 −42.201 

1700 791.570 1500.877 972.928 897.513 351.830 1351.550 −41.527 

1800 799.688 1546.357 1003.532 977.085 354.009 1410.327 −40.926 

1900 806.805 1589.789 1033.253 1057.417 356.200 1468.939 −40.383 

2000 813.072 1631.335 1062.126 1138.417 358.352 1527.458 −39.892 

2100 818.613 1671.142 1090.186 1220.007 360.402 1585.860 −39.445 

2200 823.532 1709.339 1117.467 1302.119 362.347 1644.170 −39.037 

2300 827.914 1746.045 1144.004 1384.696 364.180 1702.391 −38.662 

2400 831.833 1781.365 1169.829 1467.687 365.844 1760.498 −38.315 

2500 835.349 1815.395 1194.975 1551.049 367.347 1818.632 −37.997 

2600 838.514 1848.221 1219.473 1634.745 368.657 1876.613 −37.701 

2700 841.372 1879.921 1243.350 1718.742 369.777 1934.605 −37.426 

2800 843.960 1910.567 1266.635 1803.010 370.687 1992.581 −37.171 

2900 846.311 1940.225 1289.354 1887.526 371.360 2050.482 −36.932 

3000 848.451 1968.953 1311.531 1972.266 371.833 2108.385 −36.709 

3100 850.406 1996.805 1333.189 2057.210 372.042 2166.215 −36.500 

3200 852.194 2023.833 1354.352 2142.341 372.019 2224.101 −36.304 

3300 853.835 2050.082 1375.039 2227.644 371.749 2282.023 −36.121 

3400 855.343 2075.594 1395.270 2313.104 371.211 2339.888 −35.947 

3500 856.732 2100.409 1415.064 2398.708 370.407 2397.757 −35.784 

3600 858.015 2124.562 1434.438 2484.447 369.354 2455.723 −35.631 

3700 859.201 2148.087 1453.409 2570.308 368.028 2513.738 −35.487 

3800 860.301 2171.015 1471.993 2656.284 366.405 2571.741 −35.350 

3900 861.322 2193.376 1490.205 2742.366 364.519 2629.750 −35.221 

4000 862.271 2215.194 1508.058 2828.546 362.358 2687.924 −35.100 

4100 863.155 2236.497 1525.566 2914.818 359.890 2746.094 −34.985 

4200 863.979 2257.307 1542.742 3001.175 357.140 2804.321 −34.876 

4300 864.749 2277.646 1559.597 3087.612 354.095 2862.543 −34.772 

4400 865.470 2297.535 1576.143 3174.123 350.764 2920.916 −34.675 

4500 866.145 2316.992 1592.391 3260.704 347.156 2979.414 −34.583 

4600 866.779 2336.036 1608.351 3347.351 343.230 3037.999 −34.497 

4700 867.374 2354.683 1624.033 3434.059 338.998 3096.581 −34.414 

4800 867.933 2372.950 1639.445 3520.824 334.499 3155.342 −34.336 

4900 868.460 2390.852 1654.598 3607.644 329.671 3214.090 −34.262 

5000 868.957 2408.402 1669.499 3694.515 324.591 3273.094 −34.193 

277
 
3.131. Dibenz[a,j]anthracene
 

Other names: 1,2,7,8-Dibenzanthracene 

3,4,5,6-Dibenzanthracene 

Dibenzo-1,2,7,8-anthracene 

Formula: C22H14 

Mass: 278.347 g/mol 

CAS Number: 224-41-9 

Point Group: C2v 

Length: 14.21 Å 

Width: 9.487 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.497 

Cartesian coordinates:

C 4.9475 -1.7871 0.0000 C -1.2162 0.2412 0.0000 H 1.5914 -2.4287 0.0000

C 4.9149 -0.4088 0.0000 C -1.2159 1.6567 0.0000 H 3.7892 -3.6151 0.0000

C 2.5387 -1.8678 0.0000 C -2.4695 2.3674 0.0000 H 4.5937 2.2551 0.0000

C 3.7523 -2.5209 0.0000 C -3.6460 1.7025 0.0000 H 2.4298 3.4701 0.0000

C 2.4830 -0.4600 0.0000 C -2.4817 -0.4671 0.0000 H -0.0049 3.4465 0.0000

C 3.6820 0.2732 0.0000 C -3.6828 0.2627 0.0000 H 0.0022 -1.5491 0.0000

C 3.6411 1.7129 0.0000 C -4.9137 -0.4229 0.0000 H -2.4398 3.4631 0.0000

C 2.4627 2.3744 0.0000 C -4.9423 -1.8012 0.0000 H -4.6002 2.2419 0.0000

C 1.2155 0.2447 0.0000 C -3.7450 -2.5316 0.0000 H -5.8471 0.1514 0.0000

C 1.2112 1.6602 0.0000 C -2.5333 -1.8750 0.0000 H -5.8994 -2.3331 0.0000

C -0.0034 2.3493 0.0000 H 5.9061 -2.3162 0.0000 H -3.7788 -3.6259 0.0000

C 0.0006 -0.4420 0.0000 H 5.8466 0.1682 0.0000 H -1.5844 -2.4332 0.0000

278
 
Table 3.131: Table of thermodynamic data as a function of temperature for Dibenz[a,j]anthracene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.412 346.233 346.233 ∞

100 93.987 325.495 689.175 −36.368 369.943 409.997 −214.156 

200 181.643 415.906 530.028 −22.824 357.457 455.013 −118.835 

250 233.368 461.947 511.787 −12.460 351.537 480.087 −100.307 

298.15 284.088 507.395 507.395 0.000 346.233 505.339 −88.532 

300 286.018 509.158 507.400 0.527 346.037 506.326 −88.157 

350 336.833 557.101 511.071 16.111 341.116 533.440 −79.610 

400 384.076 605.209 519.832 34.151 336.813 561.208 −73.285 

450 426.957 652.966 531.977 54.445 333.064 589.487 −68.424 

500 465.355 699.977 546.434 76.771 329.800 618.173 −64.579 

600 529.921 790.758 579.656 126.661 324.471 676.375 −58.883 

700 581.191 876.444 615.997 182.313 320.551 735.360 −54.872 

800 622.491 956.842 653.632 242.568 317.873 794.806 −51.894 

900 656.293 1032.177 691.553 306.562 316.279 854.517 −49.594 

1000 684.326 1102.820 729.185 373.635 315.618 914.364 −47.761 

1100 707.814 1169.177 766.199 443.276 315.718 974.248 −46.262 

1200 727.655 1231.639 802.408 515.077 316.451 1034.078 −45.011 

1300 744.528 1290.567 837.714 588.708 317.657 1093.837 −43.950 

1400 758.961 1346.284 872.069 663.901 319.222 1153.492 −43.036 

1500 771.376 1399.081 905.459 740.433 321.070 1213.026 −42.240 

1600 782.108 1449.215 937.890 818.120 323.090 1272.423 −41.539 

1700 791.431 1496.916 969.382 896.808 325.216 1331.670 −40.916 

1800 799.568 1542.389 999.963 976.367 327.383 1390.843 −40.360 

1900 806.702 1585.815 1029.663 1056.688 329.562 1449.853 −39.858 

2000 812.982 1627.356 1058.517 1137.679 331.705 1508.769 −39.404 

2100 818.535 1667.159 1086.558 1219.260 333.746 1567.569 −38.990 

2200 823.463 1705.353 1113.823 1301.365 335.684 1626.277 −38.612 

2300 827.853 1742.056 1140.345 1383.935 337.511 1684.897 −38.264 

2400 831.779 1777.373 1166.157 1466.920 339.169 1743.403 −37.943 

2500 835.300 1811.401 1191.290 1550.277 340.666 1801.936 −37.649 

2600 838.470 1844.225 1215.775 1633.969 341.972 1860.317 −37.373 

2700 841.333 1875.924 1239.642 1717.961 343.088 1918.709 −37.119 

2800 843.924 1906.569 1262.916 1802.226 343.994 1977.084 −36.882 

2900 846.278 1936.225 1285.625 1886.738 344.664 2035.385 −36.660 

3000 848.422 1964.952 1307.793 1971.475 345.134 2093.688 −36.454 

3100 850.378 1992.803 1329.443 2056.416 345.339 2151.918 −36.259 

3200 852.169 2019.831 1350.598 2141.545 345.314 2210.205 −36.077 

3300 853.811 2046.079 1371.277 2226.845 345.042 2268.527 −35.907 

3400 855.321 2071.590 1391.501 2312.303 344.502 2326.793 −35.746 

3500 856.712 2096.404 1411.288 2397.905 343.695 2385.062 −35.594 

3600 857.996 2120.557 1430.656 2483.642 342.641 2443.428 −35.452 

3700 859.184 2144.081 1449.622 2569.501 341.312 2501.844 −35.319 

3800 860.285 2167.009 1468.200 2655.475 339.688 2560.247 −35.192 

3900 861.306 2189.369 1486.406 2741.556 337.801 2618.658 −35.072 

4000 862.256 2211.187 1504.254 2827.734 335.637 2677.232 −34.960 

4100 863.141 2232.490 1521.757 2914.005 333.169 2735.803 −34.854 

4200 863.967 2253.299 1538.928 3000.361 330.418 2794.430 −34.753 

4300 864.738 2273.638 1555.778 3086.796 327.371 2853.053 −34.657 

4400 865.459 2293.526 1572.320 3173.306 324.039 2911.827 −34.567 

4500 866.135 2312.983 1588.564 3259.887 320.430 2970.726 −34.483 

4600 866.769 2332.027 1604.520 3346.532 316.503 3029.712 −34.403 

4700 867.364 2350.674 1620.198 3433.239 312.270 3088.695 −34.326 

4800 867.924 2368.941 1635.607 3520.004 307.770 3147.856 −34.255 

4900 868.452 2386.843 1650.756 3606.823 302.941 3207.006 −34.186 

5000 868.949 2404.393 1665.654 3693.693 297.860 3266.411 −34.123 

279
 
3.132. Pentaphene
 

Other names: Dibenzo[b,h]phenanthrene 

2,3,6,7-Dibenzophenanthrene 

β,β'

-Dibenzophenanthrene 

Naphtho-2'

,3',1,2-anthracene 

Formula: C22H14 

Mass: 278.347 g/mol 

CAS Number: 222-93-5 

Point Group: C2v 

Length: 15.91 Å 

Width: 9.164 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.736 

Cartesian coordinates:

C 4.9683 -2.0704 0.0000 C -0.7291 0.2922 0.0000 H 5.4981 1.3075 0.0000

C 5.6603 -0.8322 0.0000 C -1.4239 1.5369 0.0000 H 3.0607 -3.0532 0.0000

C 4.9713 0.3466 0.0000 C -2.8068 1.5588 0.0000 H 3.3508 2.5063 0.0000

C 3.6033 -2.1011 0.0000 C -1.4486 -0.8890 0.0000 H 0.9038 -1.8522 0.0000

C 2.8564 -0.8869 0.0000 C -2.8588 -0.8792 0.0000 H 1.2431 3.7095 0.0000

C 3.5457 0.3469 0.0000 C -3.5447 0.3564 0.0000 H -1.2332 3.7128 0.0000

C 2.8110 1.5512 0.0000 C -4.9703 0.3600 0.0000 H -3.3440 2.5153 0.0000

C 1.4462 -0.8929 0.0000 C -5.6625 -0.8168 0.0000 H -0.9088 -1.8498 0.0000

C 0.7298 0.2902 0.0000 C -4.9738 -2.0569 0.0000 H -5.4944 1.3224 0.0000

C 1.4280 1.5331 0.0000 C -3.6089 -2.0913 0.0000 H -6.7574 -0.8199 0.0000

C 0.6767 2.7708 0.0000 H 5.5471 -2.9999 0.0000 H -5.5551 -2.9848 0.0000

C -0.6693 2.7726 0.0000 H 6.7552 -0.8382 0.0000 H -3.0689 -3.0448 0.0000

280
 
Table 3.132: Table of thermodynamic data as a function of temperature for Pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.424 359.293 359.293 ∞

100 93.519 323.871 688.369 −36.450 382.922 423.138 −221.020 

200 182.095 414.287 528.788 −22.900 370.441 468.321 −122.310 

250 234.155 460.465 510.484 −12.505 364.553 493.473 −103.104 

298.15 285.148 506.076 506.076 0.000 359.293 518.793 −90.888 

300 287.086 507.846 506.082 0.529 359.100 519.782 −90.500 

350 338.091 555.969 509.766 16.171 354.237 546.957 −81.627 

400 385.434 604.252 518.560 34.277 349.999 574.778 −75.057 

450 428.348 652.172 530.749 54.640 346.320 603.100 −70.005 

500 466.734 699.329 545.257 77.036 343.125 631.822 −66.005 

600 531.209 790.355 578.588 127.060 337.930 690.077 −60.075 

700 582.362 876.230 615.038 182.834 334.133 749.091 −55.897 

800 623.548 956.777 652.776 243.201 331.567 808.551 −52.792 

900 657.248 1032.230 690.791 307.295 330.073 868.262 −50.392 

1000 685.190 1102.969 728.510 374.459 329.503 928.100 −48.478 

1100 708.598 1169.405 765.602 444.182 329.685 987.964 −46.914 

1200 728.367 1231.932 801.884 516.058 330.492 1047.768 −45.607 

1300 745.176 1290.914 837.255 589.757 331.767 1107.495 −44.499 

1400 759.553 1346.677 871.669 665.012 333.393 1167.113 −43.545 

1500 771.917 1399.513 905.113 741.601 335.298 1226.606 −42.713 

1600 782.604 1449.681 937.594 819.340 337.370 1285.958 −41.981 

1700 791.887 1497.411 969.132 898.075 339.543 1345.156 −41.331 

1800 799.988 1542.908 999.754 977.678 341.754 1404.279 −40.750 

1900 807.089 1586.356 1029.493 1058.039 343.974 1463.235 −40.226 

2000 813.340 1627.916 1058.383 1139.067 346.154 1522.097 −39.752 

2100 818.866 1667.736 1086.458 1220.683 348.229 1580.839 −39.320 

2200 823.770 1705.945 1113.754 1302.820 350.199 1639.489 −38.926 

2300 828.139 1742.661 1140.305 1385.419 352.056 1698.050 −38.563 

2400 832.045 1777.991 1166.144 1468.432 353.742 1756.494 −38.228 

2500 835.549 1812.029 1191.303 1551.815 355.264 1814.965 −37.921 

2600 838.703 1844.862 1215.812 1635.530 356.594 1873.283 −37.634 

2700 841.551 1876.569 1239.701 1719.545 357.733 1931.611 −37.368 

2800 844.129 1907.222 1262.996 1803.832 358.660 1989.921 −37.122 

2900 846.471 1936.885 1285.725 1888.363 359.350 2048.156 −36.891 

3000 848.603 1965.618 1307.912 1973.119 359.838 2106.393 −36.675 

3100 850.550 1993.476 1329.580 2058.078 360.061 2164.556 −36.472 

3200 852.331 2020.508 1350.751 2143.223 360.053 2222.775 −36.282 

3300 853.964 2046.761 1371.446 2228.539 359.797 2281.029 −36.105 

3400 855.466 2072.277 1391.686 2314.012 359.271 2339.226 −35.937 

3500 856.850 2097.095 1411.487 2399.628 358.479 2397.427 −35.779 

3600 858.127 2121.252 1430.869 2485.378 357.438 2455.724 −35.631 

3700 859.308 2144.780 1449.847 2571.251 356.122 2514.070 −35.492 

3800 860.403 2167.711 1468.438 2657.237 354.509 2572.403 −35.359 

3900 861.419 2190.073 1486.656 2743.329 352.634 2630.743 −35.234 

4000 862.364 2211.895 1504.515 2829.518 350.482 2689.247 −35.117 

4100 863.244 2233.200 1522.029 2915.799 348.024 2747.747 −35.006 

4200 864.065 2254.012 1539.211 3002.165 345.283 2806.303 −34.901 

4300 864.831 2274.353 1556.071 3088.610 342.246 2864.855 −34.800 

4400 865.549 2294.243 1572.623 3175.130 338.922 2923.557 −34.706 

4500 866.221 2313.702 1588.876 3261.719 335.322 2982.384 −34.618 

4600 866.851 2332.748 1604.841 3348.373 331.404 3041.298 −34.534 

4700 867.444 2351.397 1620.527 3435.088 327.179 3100.209 −34.454 

4800 868.001 2369.665 1635.944 3521.860 322.687 3159.298 −34.379 

4900 868.525 2387.568 1651.102 3608.687 317.865 3218.375 −34.308 

5000 869.019 2405.120 1666.007 3695.564 312.792 3277.707 −34.241 

281
 
3.133. Benzo[a]naphthacene
 

Other names: 1,2,6,7-Dibenzanthracene 

Naphtho-2'

,3',2,3-phenanthrene 

Formula: C22H14 

Mass: 278.347 g/mol 

CAS Number: 226-88-0 

Point Group: Cs 

Length: 16.05 Å 

Width: 8.990 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.785 

Cartesian coordinates:

C 5.6819 -1.2680 0.0000 C -1.4933 0.0212 0.0000 H 5.0929 2.1054 0.0000

C 5.9356 0.1374 0.0000 C -1.2360 1.4323 0.0000 H 4.2043 -2.8171 0.0000

C 4.9083 1.0251 0.0000 C -2.3527 2.3528 0.0000 H 2.6758 2.5427 0.0000

C 4.4090 -1.7405 0.0000 C -3.6249 1.9094 0.0000 H 1.7865 -2.3814 0.0000

C 3.2935 -0.8357 0.0000 C -2.8747 -0.4411 0.0000 H 0.2610 2.9762 0.0000

C 3.5468 0.5676 0.0000 C -3.9226 0.4950 0.0000 H -0.6390 -1.9458 0.0000

C 2.4830 1.4628 0.0000 C -5.2548 0.0488 0.0000 H -2.1282 3.4258 0.0000

C 1.9837 -1.3023 0.0000 C -5.5370 -1.3042 0.0000 H -4.4686 2.6093 0.0000

C 0.9054 -0.4022 0.0000 C -4.4961 -2.2384 0.0000 H -6.0685 0.7829 0.0000

C 1.1578 0.9969 0.0000 C -3.1818 -1.8123 0.0000 H -6.5760 -1.6494 0.0000

C 0.0591 1.8978 0.0000 H 6.5356 -1.9536 0.0000 H -4.7264 -3.3087 0.0000

C -0.4381 -0.8621 0.0000 H 6.9751 0.4812 0.0000 H -2.3529 -2.5367 0.0000

282
 
Table 3.133: Table of thermodynamic data as a function of temperature for Benzo[a]naphthacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.517 372.801 372.801 ∞

100 93.950 331.456 696.230 −36.477 396.402 435.859 −227.665 

200 182.239 422.050 536.569 −22.904 383.945 480.273 −125.432 

250 234.193 468.250 518.264 −12.503 378.062 505.036 −105.519 

298.15 285.056 513.857 513.857 0.000 372.801 529.981 −92.848 

300 286.989 515.626 513.862 0.529 372.607 530.955 −92.446 

350 337.869 563.725 517.545 16.163 367.736 557.742 −83.237 

400 385.118 611.971 526.334 34.255 363.485 585.176 −76.415 

450 427.971 659.850 538.515 54.601 359.788 613.113 −71.167 

500 466.325 706.965 553.012 76.977 356.574 641.453 −67.011 

600 530.788 797.915 586.317 126.959 351.337 698.947 −60.847 

700 581.964 883.727 622.738 182.692 347.498 757.209 −56.502 

800 623.186 964.223 660.447 243.021 344.894 815.922 −53.273 

900 656.922 1039.636 698.435 307.081 343.366 874.891 −50.776 

1000 684.899 1110.342 736.128 374.214 342.765 933.989 −48.786 

1100 708.338 1176.751 773.197 443.909 342.919 993.117 −47.158 

1200 728.135 1239.257 809.457 515.760 343.702 1052.188 −45.800 

1300 744.968 1298.222 844.808 589.438 344.955 1111.183 −44.647 

1400 759.366 1353.970 879.204 664.673 346.562 1170.071 −43.655 

1500 771.748 1406.794 912.631 741.244 348.449 1228.835 −42.791 

1600 782.451 1456.951 945.097 818.967 350.505 1287.460 −42.030 

1700 791.748 1504.672 976.621 897.687 352.663 1345.932 −41.355 

1800 799.861 1550.162 1007.231 977.277 354.861 1404.329 −40.752 

1900 806.972 1593.603 1036.958 1057.626 357.068 1462.560 −40.208 

2000 813.233 1635.158 1065.837 1138.643 359.237 1520.697 −39.716 

2100 818.768 1674.972 1093.902 1220.249 361.303 1578.716 −39.268 

2200 823.680 1713.177 1121.188 1302.376 363.263 1636.642 −38.858 

2300 828.055 1749.890 1147.730 1384.967 365.111 1694.480 −38.482 

2400 831.967 1785.215 1173.561 1467.971 366.788 1752.202 −38.135 

2500 835.477 1819.250 1198.712 1551.347 368.304 1809.950 −37.816 

2600 838.636 1852.081 1223.214 1635.055 369.626 1867.546 −37.519 

2700 841.488 1883.786 1247.096 1719.064 370.759 1925.152 −37.244 

2800 844.070 1914.436 1270.385 1803.344 371.680 1982.740 −36.988 

2900 846.416 1944.097 1293.108 1887.870 372.364 2040.255 −36.748 

3000 848.551 1972.829 1315.289 1972.620 372.847 2097.770 −36.525 

3100 850.501 2000.685 1336.951 2057.574 373.065 2155.212 −36.314 

3200 852.284 2027.716 1358.117 2142.714 373.051 2212.710 −36.118 

3300 853.921 2053.967 1378.808 2228.026 372.791 2270.244 −35.934 

3400 855.425 2079.482 1399.042 2313.494 372.261 2327.720 −35.760 

3500 856.811 2104.299 1418.840 2399.107 371.465 2385.201 −35.596 

3600 858.090 2128.454 1438.217 2484.853 370.420 2442.777 −35.443 

3700 859.273 2151.981 1457.192 2570.722 369.101 2500.403 −35.299 

3800 860.370 2174.911 1475.779 2656.705 367.485 2558.016 −35.162 

3900 861.387 2197.273 1493.993 2742.793 365.606 2615.636 −35.032 

4000 862.334 2219.094 1511.849 2828.980 363.451 2673.420 −34.911 

4100 863.215 2240.398 1529.359 2915.258 360.990 2731.200 −34.795 

4200 864.037 2261.209 1546.538 3001.621 358.246 2789.037 −34.686 

4300 864.805 2281.550 1563.395 3088.063 355.206 2846.869 −34.582 

4400 865.524 2301.439 1579.944 3174.580 351.880 2904.851 −34.484 

4500 866.197 2320.898 1596.194 3261.166 348.277 2962.959 −34.392 

4600 866.828 2339.943 1612.156 3347.818 344.357 3021.153 −34.306 

4700 867.421 2358.591 1627.840 3434.531 340.130 3079.344 −34.222 

4800 867.979 2376.859 1643.255 3521.301 335.635 3137.714 −34.145 

4900 868.504 2394.762 1658.410 3608.126 330.812 3196.072 −34.070 

5000 869.000 2412.313 1673.313 3695.001 325.736 3254.685 −34.001 

283
 
3.134. Dibenz[a,h]anthracene
 

Other names: 1,2:5,6-Benz[a]anthracene 

1,2:5,6-Benzanthracene 

1,2,5,6-Dibenzoanthracene 

Formula: C22H14 

Mass: 278.347 g/mol 

CAS Number: 53-70-3 

Point Group: C2h 

Length: 15.68 Å 

Width: 8.711 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.800 

Cartesian coordinates:

C 5.0480 -0.7386 0.0000 C -1.3993 -0.1582 0.0000 H 5.3137 2.6489 0.0000

C 5.6348 0.5088 0.0000 C -0.8249 1.1356 0.0000 H 2.8246 2.4520 0.0000

C 4.8379 1.6628 0.0000 C -1.6811 2.2945 0.0000 H 1.2084 -3.2834 0.0000

C 3.4639 1.5558 0.0000 C -3.0263 2.1650 0.0000 H 3.6789 -3.0457 0.0000

C 3.6446 -0.8643 0.0000 C -2.8438 -0.2907 0.0000 H 1.0208 2.2797 0.0000

C 2.8438 0.2907 0.0000 C -3.6446 0.8643 0.0000 H -1.0208 -2.2797 0.0000

C 1.6811 -2.2944 0.0000 C -5.0480 0.7386 0.0000 H -1.2085 3.2834 0.0000

C 3.0262 -2.1650 0.0000 C -5.6348 -0.5089 0.0000 H -3.6790 3.0457 0.0000

C 0.8249 -1.1355 0.0000 C -4.8378 -1.6628 0.0000 H -5.6671 1.6429 0.0000

C 1.3993 0.1582 0.0000 C -3.4639 -1.5558 0.0000 H -6.7254 -0.6055 0.0000

C 0.5638 1.2767 0.0000 H 5.6671 -1.6430 0.0000 H -5.3136 -2.6489 0.0000

C -0.5638 -1.2767 0.0000 H 6.7254 0.6054 0.0000 H -2.8246 -2.4520 0.0000

284
 
Table 3.134: Table of thermodynamic data as a function of temperature for Dibenz[a,h]anthracene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.467 344.936 344.936 ∞

100 94.289 326.510 690.357 −36.385 351.693 391.646 −204.570 

200 181.706 417.048 531.169 −22.824 339.224 436.552 −114.013 

250 233.358 463.095 512.928 −12.458 333.306 461.569 −96.438 

298.15 284.037 508.537 508.537 0.000 328.000 486.766 −85.278 

300 285.965 510.300 508.543 0.527 327.804 487.750 −84.923 

350 336.760 558.233 512.212 16.107 322.879 514.807 −76.829 

400 383.997 606.331 520.972 34.143 318.572 542.519 −70.844 

450 426.880 654.079 533.114 54.434 314.820 570.742 −66.249 

500 465.284 701.082 547.569 76.757 311.553 599.373 −62.615 

600 529.864 791.851 580.784 126.640 306.217 657.465 −57.236 

700 581.147 877.529 617.120 182.287 302.292 716.341 −53.453 

800 622.459 957.923 654.750 242.538 299.610 775.679 −50.646 

900 656.270 1033.254 692.666 306.529 298.013 835.282 −48.477 

1000 684.310 1103.895 730.294 373.601 297.351 895.022 −46.750 

1100 707.804 1170.251 767.305 443.240 297.449 954.797 −45.339 

1200 727.648 1232.712 803.512 515.040 298.181 1014.521 −44.160 

1300 744.524 1291.639 838.816 588.671 299.387 1074.172 −43.160 

1400 758.960 1347.357 873.168 663.864 300.952 1133.720 −42.299 

1500 771.376 1400.153 906.556 740.396 302.800 1193.147 −41.548 

1600 782.109 1450.288 938.986 818.083 304.820 1252.436 −40.887 

1700 791.433 1497.989 970.477 896.770 306.945 1311.576 −40.299 

1800 799.570 1543.462 1001.056 976.330 309.113 1370.642 −39.774 

1900 806.704 1586.887 1030.755 1056.651 311.292 1429.544 −39.300 

2000 812.985 1628.429 1059.608 1137.642 313.435 1488.353 −38.871 

2100 818.538 1668.232 1087.649 1219.224 315.477 1547.046 −38.480 

2200 823.466 1706.426 1114.913 1301.329 317.415 1605.647 −38.122 

2300 827.856 1743.129 1141.434 1383.899 319.242 1664.160 −37.793 

2400 831.781 1778.447 1167.245 1466.885 320.901 1722.558 −37.490 

2500 835.303 1812.475 1192.378 1550.242 322.398 1780.984 −37.211 

2600 838.473 1845.299 1216.863 1633.933 323.703 1839.257 −36.950 

2700 841.335 1876.997 1240.728 1717.926 324.820 1897.542 −36.709 

2800 843.927 1907.642 1264.003 1802.192 325.727 1955.810 −36.485 

2900 846.281 1937.299 1286.711 1886.704 326.397 2014.003 −36.275 

3000 848.424 1966.026 1308.879 1971.441 326.867 2072.199 −36.079 

3100 850.381 1993.878 1330.529 2056.382 327.072 2130.322 −35.895 

3200 852.171 2020.905 1351.683 2141.511 327.047 2188.501 −35.723 

3300 853.813 2047.153 1372.362 2226.812 326.776 2246.715 −35.562 

3400 855.323 2072.665 1392.585 2312.270 326.236 2304.874 −35.409 

3500 856.714 2097.479 1412.372 2397.872 325.429 2363.036 −35.266 

3600 857.998 2121.631 1431.740 2483.609 324.375 2421.294 −35.131 

3700 859.186 2145.156 1450.705 2569.469 323.047 2479.603 −35.005 

3800 860.287 2168.084 1469.283 2655.443 321.422 2537.898 −34.885 

3900 861.308 2190.444 1487.489 2741.524 319.536 2596.201 −34.771 

4000 862.258 2212.262 1505.336 2827.702 317.372 2654.668 −34.666 

4100 863.143 2233.564 1522.839 2913.973 314.904 2713.131 −34.565 

4200 863.968 2254.374 1540.010 3000.329 312.153 2771.651 −34.470 

4300 864.739 2274.713 1556.861 3086.765 309.107 2830.167 −34.379 

4400 865.460 2294.601 1573.402 3173.275 305.774 2888.833 −34.294 

4500 866.136 2314.058 1589.646 3259.855 302.165 2947.625 −34.214 

4600 866.770 2333.102 1605.602 3346.501 298.239 3006.503 −34.139 

4700 867.366 2351.749 1621.279 3433.208 294.006 3065.378 −34.067 

4800 867.926 2370.016 1636.689 3519.973 289.506 3124.433 −34.000 

4900 868.453 2387.918 1651.838 3606.792 284.677 3183.474 −33.936 

5000 868.950 2405.468 1666.735 3693.663 279.597 3242.772 −33.876 

285
 
3.135. Benzo[b]chrysene
 

Other names: Benzo[c]tetraphene 

2,3-Benzochrysene 

3,4-Benzotetraphene 

Dibenzo[a,h]phenanthrene 

2,3:7,8-Dibenzophenanthrene 

Naphth[2,1-a]anthracene 

Naphtho-2'

,3',1,2-phenanthrene 

Formula: C22H14 

Mass: 278.347 g/mol 

CAS Number: 214-17-5 

Point Group: Cs 

Length: 16.10 Å 

Width: 8.723 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.846 

Cartesian coordinates:

C 5.4411 -1.3473 0.0000 C -0.6503 -0.3965 0.0000 H 5.1556 2.0621 0.0000

C 5.8199 0.0237 0.0000 C -1.6064 0.6156 0.0000 H 3.8248 -2.7556 0.0000

C 4.8732 1.0033 0.0000 C -2.3869 -2.0923 0.0000 H 2.7834 2.7144 0.0000

C 4.1258 -1.7019 0.0000 C -1.0674 -1.7610 0.0000 H 1.4492 -2.1031 0.0000

C 3.1061 -0.6995 0.0000 C -3.3882 -1.0756 0.0000 H 0.4384 3.3745 0.0000

C 3.4836 0.6665 0.0000 C -3.0040 0.2789 0.0000 H -1.9720 2.7619 0.0000

C 2.4907 1.6571 0.0000 C -4.0134 1.2744 0.0000 H -2.7029 -3.1417 0.0000

C 1.7464 -1.0421 0.0000 C -5.3399 0.9271 0.0000 H -0.2874 -2.5380 0.0000

C 0.7604 -0.0606 0.0000 C -5.7201 -0.4308 0.0000 H -3.7047 2.3309 0.0000

C 1.1439 1.3097 0.0000 C -4.7642 -1.4143 0.0000 H -6.1150 1.7004 0.0000

C 0.1238 2.3246 0.0000 H 6.2261 -2.1106 0.0000 H -6.7839 -0.6895 0.0000

C -1.1865 1.9907 0.0000 H 6.8854 0.2758 0.0000 H -5.0504 -2.4722 0.0000

286
 
Table 3.135: Table of thermodynamic data as a function of temperature for Benzo[b]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.480 356.901 356.901 ∞

100 93.984 331.688 696.014 −36.433 380.547 419.981 −219.371 

200 181.962 422.196 536.562 −22.873 368.076 464.374 −121.280 

250 233.874 468.329 518.281 −12.488 362.177 489.132 −102.196 

298.15 284.740 513.879 513.879 0.000 356.901 514.074 −90.062 

300 286.674 515.647 513.885 0.529 356.707 515.048 −89.676 

350 337.580 563.698 517.563 16.147 351.820 541.836 −80.863 

400 384.863 611.909 526.345 34.226 347.556 569.272 −74.338 

450 427.746 659.760 538.516 54.560 343.847 597.212 −69.321 

500 466.121 706.852 553.002 76.925 340.622 625.558 −65.350 

600 530.604 797.766 586.287 126.888 335.366 683.065 −59.465 

700 581.776 883.550 622.689 182.602 331.509 741.343 −55.319 

800 622.986 964.021 660.381 242.912 328.885 800.075 −52.238 

900 656.709 1039.409 698.352 306.951 327.336 859.065 −49.858 

1000 684.676 1110.092 736.029 374.062 326.714 918.188 −47.960 

1100 708.110 1176.479 773.084 443.735 326.845 977.342 −46.409 

1200 727.907 1238.966 809.329 515.563 327.606 1036.441 −45.114 

1300 744.744 1297.912 844.667 589.218 328.835 1095.466 −44.015 

1400 759.148 1353.644 879.050 664.431 330.420 1154.386 −43.070 

1500 771.538 1406.453 912.466 740.981 332.286 1213.184 −42.246 

1600 782.251 1456.597 944.920 818.683 334.321 1271.843 −41.521 

1700 791.557 1504.306 976.433 897.384 336.460 1330.351 −40.876 

1800 799.680 1549.786 1007.033 976.955 338.639 1388.785 −40.301 

1900 806.801 1593.217 1036.750 1057.287 340.829 1447.054 −39.781 

2000 813.072 1634.763 1065.620 1138.287 342.981 1505.230 −39.312 

2100 818.615 1674.570 1093.676 1219.877 345.031 1563.289 −38.884 

2200 823.536 1712.768 1120.955 1301.989 346.976 1621.256 −38.493 

2300 827.920 1749.474 1147.489 1384.566 348.810 1679.135 −38.134 

2400 831.840 1784.794 1173.312 1467.558 350.475 1736.899 −37.802 

2500 835.356 1818.824 1198.456 1550.921 351.978 1794.689 −37.497 

2600 838.522 1851.650 1222.951 1634.617 353.288 1852.328 −37.213 

2700 841.380 1883.351 1246.827 1718.615 354.410 1909.977 −36.950 

2800 843.969 1913.997 1270.110 1802.884 355.320 1967.609 −36.705 

2900 846.319 1943.655 1292.827 1887.400 355.995 2025.168 −36.476 

3000 848.460 1972.383 1315.003 1972.141 356.468 2082.727 −36.263 

3100 850.414 2000.236 1336.660 2057.086 356.677 2140.214 −36.062 

3200 852.202 2027.265 1357.821 2142.218 356.655 2197.757 −35.874 

3300 853.843 2053.514 1378.507 2227.522 356.387 2255.336 −35.698 

3400 855.351 2079.026 1398.737 2312.982 355.850 2312.858 −35.532 

3500 856.740 2103.841 1418.530 2398.588 355.046 2370.384 −35.375 

3600 858.023 2127.994 1437.904 2484.327 353.994 2428.007 −35.229 

3700 859.209 2151.520 1456.874 2570.189 352.668 2485.679 −35.091 

3800 860.308 2174.448 1475.457 2656.166 351.046 2543.338 −34.960 

3900 861.329 2196.808 1493.668 2742.248 349.161 2601.004 −34.836 

4000 862.277 2218.627 1511.520 2828.429 347.000 2658.835 −34.720 

4100 863.161 2239.930 1529.027 2914.702 344.534 2716.661 −34.610 

4200 863.986 2260.740 1546.202 3001.059 341.784 2774.545 −34.506 

4300 864.756 2281.080 1563.057 3087.497 338.740 2832.424 −34.406 

4400 865.476 2300.968 1579.603 3174.009 335.409 2890.453 −34.313 

4500 866.151 2320.426 1595.850 3260.591 331.802 2948.608 −34.226 

4600 866.785 2339.470 1611.809 3347.238 327.877 3006.850 −34.143 

4700 867.379 2358.117 1627.490 3433.946 323.645 3065.088 −34.064 

4800 867.939 2376.385 1642.903 3520.712 319.147 3123.506 −33.990 

4900 868.466 2394.286 1658.055 3607.533 314.319 3181.911 −33.919 

5000 868.962 2411.837 1672.956 3694.404 309.240 3240.571 −33.853 

287
 
3.136. Picene
 

Other names: 

Formula: 

Mass: 

CAS Number: 

Point Group: 

1,2:7,8-Dibenzphenanthrene 

C22H14 

278.347 g/mol 

213-46-7 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.91 Å 

7.962 Å 

3.883 Å 

1.998 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

4.9688

5.6581

4.9607

3.5950

2.8542

3.5469

2.8111

1.4549

1.4110

0.7166

-0.6811

0.6822

-1.6321

-0.4055

0.7786

-1.6545

-0.4498

0.7740

2.0026

1.9962

-0.4478

0.7676

-1.6693

-1.6688

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

-1.4107

-0.7171

-1.4563

-2.8126

-2.8538

-3.5475

-4.9613

-5.6578

-4.9675

-3.5938

5.5368

6.7530

-0.4487

0.7671

1.9951

2.0006

-0.4518

0.7715

0.7750

-0.4097

-1.6358

-1.6571

-2.5681

-0.4041

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

5.4905

3.0441

3.3698

0.8852

-1.2485

1.2503

-0.8873

-3.3720

-5.4919

-6.7527

-5.5348

-3.0421

1.7380

-2.6074

2.9455

2.9379

-2.6127

-2.6119

2.9373

2.9431

1.7340

-0.4091

-2.5722

-2.6096

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

288
 
Table 3.136: Table of thermodynamic data as a function of temperature for Picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.615 346.827 346.827 ∞

100 94.842 326.565 691.562 −36.500 370.405 410.352 −214.342 

200 182.243 417.470 531.902 −22.886 357.989 455.232 −118.892 

250 233.992 463.646 513.612 −12.492 352.099 480.225 −100.335 

298.15 284.785 509.210 509.210 0.000 346.827 505.392 −88.541 

300 286.717 510.977 509.215 0.529 346.633 506.375 −88.166 

350 337.614 559.034 512.894 16.149 341.748 533.396 −79.603 

400 384.916 607.250 521.676 34.230 337.485 561.065 −73.266 

450 427.826 655.109 533.849 54.567 333.780 589.238 −68.396 

500 466.223 702.211 548.338 76.937 330.560 617.816 −64.541 

600 530.723 793.146 581.628 126.911 325.315 675.786 −58.831 

700 581.885 878.947 618.037 182.637 321.469 734.526 −54.810 

800 623.070 959.431 655.736 242.956 318.855 793.717 −51.823 

900 656.766 1034.827 693.714 307.002 317.313 853.166 −49.515 

1000 684.708 1105.515 731.397 374.118 316.695 912.746 −47.676 

1100 708.122 1171.905 768.456 443.793 316.829 972.358 −46.172 

1200 727.902 1234.391 804.707 515.622 317.590 1031.914 −44.917 

1300 744.727 1293.337 840.048 589.275 318.818 1091.397 −43.852 

1400 759.123 1349.067 874.434 664.486 320.401 1150.774 −42.935 

1500 771.508 1401.874 907.852 741.033 322.264 1210.030 −42.136 

1600 782.217 1452.016 940.309 818.732 324.296 1269.147 −41.433 

1700 791.521 1499.724 971.824 897.430 326.432 1328.113 −40.807 

1800 799.643 1545.201 1002.425 976.997 328.607 1387.005 −40.249 

1900 806.764 1588.630 1032.143 1057.325 330.793 1445.733 −39.745 

2000 813.034 1630.175 1061.014 1138.321 332.941 1504.368 −39.289 

2100 818.579 1669.980 1089.071 1219.908 334.988 1562.886 −38.874 

2200 823.500 1708.176 1116.350 1302.016 336.929 1621.312 −38.494 

2300 827.885 1744.880 1142.885 1384.590 338.760 1679.650 −38.145 

2400 831.806 1780.199 1168.708 1467.578 340.421 1737.873 −37.823 

2500 835.324 1814.228 1193.853 1550.938 341.920 1796.124 −37.527 

2600 838.491 1847.052 1218.348 1634.631 343.228 1854.222 −37.251 

2700 841.350 1878.752 1242.224 1718.625 344.346 1912.331 −36.996 

2800 843.940 1909.397 1265.507 1802.892 345.254 1970.423 −36.758 

2900 846.292 1939.054 1288.225 1887.405 345.925 2028.442 −36.535 

3000 848.433 1967.781 1310.400 1972.143 346.396 2086.461 −36.328 

3100 850.389 1995.634 1332.058 2057.086 346.603 2144.409 −36.132 

3200 852.178 2022.661 1353.219 2142.216 346.578 2202.412 −35.950 

3300 853.819 2048.909 1373.904 2227.517 346.308 2260.451 −35.779 

3400 855.329 2074.421 1394.134 2312.975 345.768 2318.434 −35.618 

3500 856.719 2099.235 1413.927 2398.578 344.962 2376.420 −35.465 

3600 858.002 2123.388 1433.301 2484.315 343.908 2434.503 −35.323 

3700 859.189 2146.913 1452.271 2570.176 342.581 2492.636 −35.189 

3800 860.289 2169.841 1470.854 2656.150 340.956 2550.756 −35.062 

3900 861.311 2192.201 1489.064 2742.231 339.070 2608.883 −34.941 

4000 862.260 2214.019 1506.917 2828.410 336.907 2667.174 −34.829 

4100 863.145 2235.322 1524.424 2914.681 334.439 2725.462 −34.722 

4200 863.970 2256.131 1541.599 3001.037 331.688 2783.806 −34.621 

4300 864.740 2276.470 1558.453 3087.473 328.642 2842.146 −34.525 

4400 865.462 2296.358 1574.999 3173.983 325.309 2900.636 −34.434 

4500 866.137 2315.815 1591.246 3260.564 321.701 2959.252 −34.349 

4600 866.771 2334.859 1607.205 3347.209 317.774 3017.955 −34.269 

4700 867.366 2353.507 1622.886 3433.917 313.541 3076.654 −34.192 

4800 867.926 2371.774 1638.298 3520.681 309.041 3135.533 −34.121 

4900 868.453 2389.675 1653.450 3607.501 304.213 3194.399 −34.052 

5000 868.950 2407.225 1668.351 3694.371 299.132 3253.521 −33.989 

289
 
3.137. Pentacene
 

Other names: Benzo[b]naphthacene 

2,3:6,7-Dibenzanthracene 

β,β'

-Dibenzanthracene 

2,3,6,7-Dibenzoanthracene 

lin-Dinaphthanthracene 

lin-Naphthanthrene 

Formula: C22H14 

Mass: 278.347 g/mol 

CAS Number: 135-48-8 

Point Group: D2h 

Length: 16.49 Å 

Width: 7.424 Å 

Breadth: 3.882 Å 

L/B Ratio: 2.222 

Cartesian coordinates:

C 6.0798 -0.7183 0.0000 C -1.2161 -0.7138 0.0000 H 4.9061 2.5025 0.0000

C 6.0802 0.7156 0.0000 C -1.2158 0.7143 0.0000 H 4.9050 -2.5047 0.0000

C 4.9162 1.4066 0.0000 C -2.4561 1.4075 0.0000 H 2.4507 2.5035 0.0000

C 4.9156 -1.4087 0.0000 C -2.4567 -1.4064 0.0000 H 2.4495 -2.5045 0.0000

C 3.6488 -0.7189 0.0000 C -3.6491 -0.7173 0.0000 H 0.0004 2.5023 0.0000

C 3.6491 0.7174 0.0000 C -3.6488 0.7189 0.0000 H -0.0007 -2.5022 0.0000

C 2.4567 1.4064 0.0000 C -4.9155 1.4087 0.0000 H -2.4497 2.5045 0.0000

C 2.4561 -1.4075 0.0000 C -6.0798 0.7182 0.0000 H -2.4508 -2.5034 0.0000

C 1.2157 -0.7143 0.0000 C -6.0801 -0.7156 0.0000 H -4.9051 2.5046 0.0000

C 1.2160 0.7138 0.0000 C -4.9161 -1.4066 0.0000 H -7.0435 1.2378 0.0000

C 0.0004 1.4051 0.0000 H 7.0436 -1.2379 0.0000 H -7.0440 -1.2348 0.0000

C -0.0003 -1.4051 0.0000 H 7.0441 1.2347 0.0000 H -4.9061 -2.5025 0.0000

290
 
Table 3.137: Table of thermodynamic data as a function of temperature for Pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.493 411.236 411.236 ∞

100 93.253 317.188 682.747 −36.556 434.758 475.642 −248.445 

200 182.733 407.684 522.632 −22.990 422.294 521.495 −136.198 

250 235.106 454.043 504.256 −12.553 416.446 546.973 −114.281 

298.15 286.182 499.831 499.831 0.000 411.236 572.597 −100.315 

300 288.121 501.607 499.837 0.531 411.044 573.597 −99.870 

350 339.063 549.886 503.533 16.224 406.231 601.081 −89.705 

400 386.285 598.292 512.354 34.375 402.040 629.202 −82.164 

450 429.068 646.304 524.576 54.778 398.399 657.820 −76.356 

500 467.337 693.531 539.118 77.206 395.238 686.834 −71.752 

600 531.636 784.650 572.514 127.281 390.094 745.663 −64.914 

700 582.680 870.582 609.021 183.092 386.333 805.245 −60.087 

800 623.801 951.167 646.808 243.487 383.795 865.268 −56.495 

900 657.459 1026.647 684.865 307.605 382.324 925.539 −53.716 

1000 685.373 1097.407 722.618 374.788 381.774 985.933 −51.499 

1100 708.761 1163.859 759.742 444.529 381.973 1046.353 −49.686 

1200 728.515 1226.400 796.050 516.420 382.796 1106.711 −48.173 

1300 745.311 1285.393 831.444 590.133 384.085 1166.990 −46.889 

1400 759.677 1341.166 865.879 665.401 385.725 1227.160 −45.785 

1500 772.031 1394.010 899.342 742.002 387.641 1287.203 −44.823 

1600 782.710 1444.185 931.840 819.751 389.724 1347.105 −43.978 

1700 791.984 1491.921 963.393 898.497 391.907 1406.853 −43.226 

1800 800.078 1537.424 994.030 978.109 394.128 1466.525 −42.557 

1900 807.173 1580.876 1023.782 1058.479 396.356 1526.029 −41.953 

2000 813.418 1622.441 1052.683 1139.515 398.544 1585.438 −41.407 

2100 818.939 1662.264 1080.769 1221.139 400.627 1644.728 −40.910 

2200 823.838 1700.476 1108.075 1303.282 402.604 1703.925 −40.455 

2300 828.203 1737.195 1134.635 1385.889 404.467 1763.032 −40.039 

2400 832.105 1772.527 1160.483 1468.907 406.159 1822.024 −39.654 

2500 835.605 1806.568 1185.649 1552.296 407.688 1881.041 −39.301 

2600 838.756 1839.403 1210.166 1636.017 409.022 1939.904 −38.972 

2700 841.600 1871.112 1234.062 1720.037 410.167 1998.778 −38.668 

2800 844.176 1901.767 1257.364 1804.328 411.098 2057.634 −38.385 

2900 846.515 1931.431 1280.099 1888.864 411.793 2116.414 −38.120 

3000 848.644 1960.166 1302.291 1973.624 412.285 2175.196 −37.873 

3100 850.588 1988.025 1323.965 2058.587 412.512 2233.905 −37.640 

3200 852.367 2015.059 1345.141 2143.736 412.508 2292.669 −37.423 

3300 853.999 2041.313 1365.841 2229.056 412.255 2351.468 −37.220 

3400 855.499 2066.830 1386.085 2314.531 411.733 2410.210 −37.028 

3500 856.881 2091.649 1405.891 2400.151 410.944 2468.955 −36.846 

3600 858.157 2115.806 1425.277 2485.904 409.906 2527.796 −36.677 

3700 859.337 2139.335 1444.259 2571.780 408.593 2586.687 −36.517 

3800 860.430 2162.267 1462.854 2657.769 406.983 2645.565 −36.365 

3900 861.445 2184.630 1481.075 2743.863 405.111 2704.449 −36.221 

4000 862.389 2206.452 1498.938 2830.055 402.961 2763.497 −36.087 

4100 863.267 2227.758 1516.455 2916.339 400.505 2822.541 −35.959 

4200 864.087 2248.570 1533.640 3002.707 397.766 2881.642 −35.838 

4300 864.853 2268.912 1550.504 3089.154 394.732 2940.738 −35.722 

4400 865.570 2288.802 1567.058 3175.676 391.410 2999.984 −35.614 

4500 866.241 2308.262 1583.314 3262.267 387.812 3059.355 −35.511 

4600 866.871 2327.308 1599.281 3348.923 383.896 3118.813 −35.415 

4700 867.462 2345.957 1614.970 3435.640 379.673 3178.268 −35.322 

4800 868.018 2364.226 1630.390 3522.414 375.182 3237.901 −35.235 

4900 868.542 2382.130 1645.550 3609.242 370.363 3297.522 −35.151 

5000 869.036 2399.682 1660.457 3696.121 365.291 3357.398 −35.074 

291
 
3.138. 1H-Benzo[ghi]cyclopenta[pqr]perylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H12 

288.341 g/mol 

64503-02-2 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

11.85 Å 

11.24 Å 

4.181 Å 

1.054 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-0.6032

0.4798

0.7498

2.1114

3.0751

1.3967

2.7565

3.6656

3.2097

0.8947

1.8071

1.2815

3.4797

1.3963

2.7587

3.0898

2.0751

0.3548

0.6946

-0.4208

-1.7081

-0.9848

-2.0405

-3.3604

-0.0012

-0.0077

-0.0018

0.0047

0.0053

-0.0059

0.0006

0.0035

0.0024

-0.0054

-0.0011

0.0011

C

C

C

C

C

C

C

C

C

C

C

H

-0.0759

-0.5111

-1.0150

-2.4476

-3.3102

-1.4346

-2.8295

-3.5941

-3.0280

-1.6344

-0.9215

-0.7141

-3.5957

-1.2285

-2.5296

-2.6886

-1.6298

-0.1360

-0.2735

0.9192

2.1991

2.3450

1.1532

4.1200

0.0008

-0.0055

-0.0016

0.0014

0.0028

-0.0056

0.0006

0.0062

0.0071

0.0003

-0.0069

-0.8934

H

H

H

H

H

H

H

H

H

H

H

-0.7150

2.4274

4.1345

4.7410

3.9226

1.9832

-0.4533

-2.8387

-4.3933

-4.6864

-3.6780

4.1238

4.1376

2.3565

-0.2115

-2.5409

-4.2023

-4.6246

-3.7127

-1.7946

0.8277

3.0795

0.8880

0.0103

0.0107

0.0067

0.0045

0.0034

0.0028

0.0031

0.0059

0.0115

0.0145

292
 
Table 3.138: Table of thermodynamic data as a function of temperature for 1HBenzo[ghi]cyclopenta[pqr]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −39.260 372.703 372.703 ∞

100 79.202 304.636 646.833 −34.220 394.084 426.246 −222.644 

200 171.450 386.222 495.827 −21.921 382.721 462.948 −120.907 

250 224.287 430.126 478.263 −12.034 377.424 483.618 −101.044 

298.15 275.421 474.016 474.016 0.000 372.703 504.510 −88.386 

300 277.358 475.725 474.021 0.511 372.528 505.327 −87.983 

350 328.280 522.344 477.587 15.665 368.155 527.815 −78.770 

400 375.511 569.309 486.116 33.277 364.329 550.884 −71.937 

450 418.336 616.055 497.961 53.142 360.984 574.408 −66.674 

500 456.652 662.153 512.082 75.036 358.052 598.299 −62.503 

600 520.941 751.326 544.588 124.043 353.191 646.828 −56.310 

700 571.741 835.595 580.203 178.775 349.516 696.079 −51.941 

800 612.375 914.690 617.124 238.053 346.893 745.770 −48.693 

900 645.362 988.787 654.348 300.995 345.186 795.728 −46.182 

1000 672.495 1058.232 691.301 366.931 344.269 845.844 −44.181 

1100 695.054 1123.418 727.652 435.342 343.984 896.028 −42.548 

1200 713.978 1184.731 763.213 505.821 344.222 946.199 −41.186 

1300 729.973 1242.529 797.882 578.041 344.839 996.343 −40.033 

1400 743.584 1297.137 831.611 651.736 345.730 1046.432 −39.042 

1500 755.237 1348.846 864.385 726.692 346.836 1096.451 −38.181 

1600 765.272 1397.917 896.210 802.730 348.053 1146.385 −37.425 

1700 773.959 1444.578 927.106 879.702 349.325 1196.221 −36.755 

1800 781.519 1489.035 957.099 957.484 350.592 1246.035 −36.158 

1900 788.129 1531.471 986.221 1035.974 351.833 1295.735 −35.621 

2000 793.937 1572.047 1014.505 1115.083 353.005 1345.393 −35.137 

2100 799.061 1610.910 1041.987 1194.738 354.047 1394.984 −34.698 

2200 803.601 1648.189 1068.700 1274.876 354.960 1444.529 −34.297 

2300 807.639 1684.001 1094.679 1355.442 355.741 1494.037 −33.930 

2400 811.245 1718.452 1119.956 1436.389 356.332 1543.474 −33.592 

2500 814.477 1751.635 1144.564 1517.678 356.746 1592.983 −33.283 

2600 817.382 1783.637 1168.532 1599.274 356.954 1642.383 −32.995 

2700 820.003 1814.535 1191.889 1681.145 356.959 1691.841 −32.730 

2800 822.374 1844.400 1214.663 1763.266 356.742 1741.318 −32.484 

2900 824.526 1873.297 1236.879 1845.613 356.279 1790.764 −32.254 

3000 826.484 1901.283 1258.561 1928.165 355.607 1840.253 −32.041 

3100 828.270 1928.413 1279.734 2010.904 354.662 1889.702 −31.841 

3200 829.904 1954.736 1300.419 2093.814 353.480 1939.248 −31.654 

3300 831.402 1980.296 1320.636 2176.880 352.046 1988.868 −31.481 

3400 832.778 2005.137 1340.404 2260.090 350.337 2038.461 −31.316 

3500 834.046 2029.296 1359.744 2343.432 348.358 2088.094 −31.162 

3600 835.215 2052.808 1378.670 2426.896 346.128 2137.862 −31.019 

3700 836.296 2075.707 1397.201 2510.472 343.620 2187.708 −30.884 

3800 837.298 2098.023 1415.351 2594.153 340.815 2237.577 −30.757 

3900 838.228 2119.784 1433.136 2677.929 337.744 2287.478 −30.637 

4000 839.092 2141.018 1450.569 2761.796 334.397 2337.579 −30.525 

4100 839.896 2161.747 1467.663 2845.746 330.743 2387.705 −30.419 

4200 840.646 2181.995 1484.430 2929.773 326.805 2437.917 −30.319 

4300 841.347 2201.785 1500.884 3013.873 322.573 2488.150 −30.224 

4400 842.002 2221.134 1517.034 3098.041 318.054 2538.561 −30.136 

4500 842.616 2240.063 1532.892 3182.273 313.261 2589.124 −30.053 

4600 843.192 2258.590 1548.467 3266.563 308.148 2639.807 −29.975 

4700 843.733 2276.729 1563.770 3350.910 302.731 2690.508 −29.901 

4800 844.241 2294.498 1578.809 3435.309 297.046 2741.416 −29.832 

4900 844.720 2311.911 1593.593 3519.757 291.032 2792.331 −29.766 

5000 845.171 2328.981 1608.131 3604.252 284.768 2843.528 −29.706 

293
 
3.139. 9H-Indeno[1,2-e]pyrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-65-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.41 Å 

10.45 Å 

4.178 Å 

1.284 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

2.0622

3.0680

2.4042

3.1469

4.5391

5.1826

4.4480

0.9582

0.7565

-0.1533

-2.4060

-1.1253

-0.0110

1.8145

0.7034

-0.5487

-1.7203

-1.6344

-0.4016

0.7850

-0.2946

1.0697

-1.2084

-2.8930

-3.4281

-2.5987

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

H

-0.5507

-0.7642

-2.0565

-3.1527

-1.4597

-1.6583

-2.9683

-4.0928

-3.9096

-2.5863

2.1642

2.1642

2.6547

1.6532

3.0350

3.5433

2.6893

-0.6512

0.7706

1.3035

0.4030

-0.9359

-1.5069

2.4644

2.4644

-2.7015

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.8893

-0.8893

-0.0000

H

H

H

H

H

H

H

H

H

H

H

5.1331

6.2767

4.9517

-3.2793

-0.9906

0.9925

0.0963

-2.2129

-4.1684

-5.0994

-4.7643

-2.5544

-0.3594

1.7564

-3.5551

-4.5150

-3.0457

3.7139

4.6272

3.1008

0.8367

-1.6224

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

294
 
Table 3.139: Table of thermodynamic data as a function of temperature for 9H-Indeno[1,2-e]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.120 349.658 349.658 ∞

100 94.065 332.072 703.266 −37.119 373.608 413.099 −215.776 

200 185.540 423.815 540.624 −23.362 361.009 457.600 −119.510 

250 238.855 470.895 521.947 −12.763 355.028 482.440 −100.798 

298.15 291.199 517.447 517.447 0.000 349.658 507.479 −88.906 

300 293.192 519.255 517.453 0.541 349.460 508.457 −88.528 

350 345.757 568.435 521.217 16.526 344.469 535.362 −79.897 

400 394.718 617.847 530.208 35.056 340.104 562.929 −73.510 

450 439.210 666.952 542.679 55.923 336.300 591.015 −68.602 

500 479.073 715.331 557.532 78.899 332.988 619.515 −64.719 

600 546.094 808.840 591.691 130.289 327.581 677.356 −58.968 

700 599.248 897.166 629.086 187.656 323.603 735.990 −54.919 

800 641.977 980.074 667.834 249.792 320.885 795.093 −51.913 

900 676.862 1057.769 706.890 315.791 319.261 854.465 −49.591 

1000 705.720 1130.624 745.659 384.964 318.577 913.977 −47.740 

1100 729.842 1199.051 783.799 456.777 318.655 973.526 −46.228 

1200 750.175 1263.452 821.113 530.807 319.366 1033.025 −44.965 

1300 767.434 1324.198 857.498 606.710 320.545 1092.454 −43.894 

1400 782.175 1381.624 892.903 684.210 322.077 1151.782 −42.973 

1500 794.835 1436.031 927.314 763.076 323.885 1210.992 −42.170 

1600 805.767 1487.686 960.737 843.119 325.856 1270.067 −41.463 

1700 815.253 1536.827 993.191 924.181 327.924 1328.995 −40.834 

1800 823.525 1583.665 1024.704 1006.129 330.023 1387.855 −40.274 

1900 830.771 1628.389 1055.309 1088.852 332.125 1446.553 −39.768 

2000 837.146 1671.168 1085.040 1172.254 334.180 1505.163 −39.310 

2100 842.779 1712.151 1113.934 1256.256 336.123 1563.661 −38.893 

2200 847.776 1751.475 1142.025 1340.789 337.952 1622.073 −38.512 

2300 852.226 1789.260 1169.350 1425.793 339.660 1680.402 −38.162 

2400 856.202 1825.616 1195.942 1511.219 341.189 1738.620 −37.839 

2500 859.769 1860.642 1221.833 1597.020 342.545 1796.874 −37.543 

2600 862.978 1894.426 1247.056 1683.160 343.699 1854.978 −37.266 

2700 865.875 1927.050 1271.641 1769.606 344.655 1913.103 −37.010 

2800 868.497 1958.588 1295.615 1856.326 345.388 1971.216 −36.773 

2900 870.878 1989.107 1319.005 1943.297 345.875 2029.261 −36.550 

3000 873.046 2018.668 1341.837 2030.495 346.152 2087.315 −36.343 

3100 875.024 2047.328 1364.135 2117.900 346.153 2145.300 −36.147 

3200 876.835 2075.138 1385.921 2205.494 345.913 2203.350 −35.965 

3300 878.495 2102.145 1407.218 2293.262 345.417 2261.445 −35.795 

3400 880.021 2128.394 1428.044 2381.189 344.641 2319.486 −35.634 

3500 881.427 2153.924 1448.421 2469.262 343.588 2377.538 −35.482 

3600 882.724 2178.773 1468.365 2557.470 342.277 2435.698 −35.340 

3700 883.924 2202.976 1487.894 2645.804 340.683 2493.914 −35.207 

3800 885.036 2226.563 1507.023 2734.252 338.780 2552.124 −35.081 

3900 886.068 2249.566 1525.769 2822.808 336.606 2610.345 −34.961 

4000 887.027 2272.012 1544.146 2911.463 334.145 2668.743 −34.849 

4100 887.921 2293.926 1562.167 3000.211 331.368 2727.143 −34.744 

4200 888.754 2315.333 1579.845 3089.046 328.299 2785.607 −34.643 

4300 889.533 2336.255 1597.194 3177.960 324.923 2844.072 −34.548 

4400 890.261 2356.713 1614.224 3266.950 321.252 2902.697 −34.459 

4500 890.944 2376.727 1630.947 3356.011 317.294 2961.457 −34.375 

4600 891.584 2396.316 1647.373 3445.138 313.008 3020.313 −34.296 

4700 892.185 2415.497 1663.513 3534.327 308.405 3079.170 −34.220 

4800 892.750 2434.287 1679.376 3623.574 303.525 3138.217 −34.150 

4900 893.282 2452.700 1694.971 3712.875 298.304 3197.255 −34.082 

5000 893.784 2470.752 1710.306 3802.229 292.824 3256.563 −34.020 

295
 
3.140. 7H-Indeno[1,2-a]pyrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-64-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.81 Å 

9.590 Å 

4.176 Å 

1.544 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

4.5632

5.4498

4.9792

3.1833

2.7028

3.6132

2.8735

1.3392

1.4361

0.3209

-0.9482

-2.1386

-3.3687

-1.8785

-0.8084

0.5063

-1.6695

-0.3687

0.7170

2.0211

0.1709

1.5856

2.3961

1.7965

2.6062

2.0435

-0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

C

C

C

C

C

C

C

C

C

C

H

H

H

-3.5258

-4.7933

-4.9197

-3.7927

0.0867

-1.0664

-2.3730

-2.5157

-1.3303

-0.0986

4.9504

6.5287

5.6756

0.6129

0.0199

-1.3626

-2.1772

-0.4446

0.3882

-0.2048

-1.6114

-2.4294

-1.8736

-2.9028

-0.9953

1.3504

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

2.4952

3.1171

3.1171

0.4198

-2.0183

-4.2735

-5.6873

-5.9162

-3.9036

-1.4573

0.7968

-2.5249

2.6324

2.6324

3.4871

3.6957

2.6621

0.6538

-1.8167

-3.2675

-3.5182

-2.5105

-0.0000

0.8886

-0.8886

0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

296
 
Table 3.140: Table of thermodynamic data as a function of temperature for 7H-Indeno[1,2-a]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.340 345.914 345.914 ∞

100 94.440 335.254 707.806 −37.255 369.727 408.900 −213.583 

200 186.219 427.266 544.550 −23.457 357.170 453.070 −118.327 

250 239.850 474.534 525.797 −12.816 351.231 477.733 −99.815 

298.15 292.378 521.279 521.279 0.000 345.914 502.592 −88.050 

300 294.376 523.093 521.284 0.543 345.717 503.563 −87.676 

350 347.017 572.463 525.063 16.590 340.788 530.271 −79.137 

400 395.976 622.044 534.088 35.183 336.486 557.633 −72.818 

450 440.423 671.295 546.602 56.112 332.745 585.505 −67.962 

500 480.218 719.798 561.504 79.147 329.492 613.785 −64.120 

600 547.087 813.503 595.763 130.644 324.191 671.169 −58.429 

700 600.101 901.972 633.253 188.103 320.306 729.329 −54.422 

800 642.713 984.985 672.087 250.318 317.667 787.946 −51.447 

900 677.502 1062.761 711.221 316.386 316.111 846.822 −49.147 

1000 706.281 1135.679 750.060 385.619 315.488 905.831 −47.315 

1100 730.339 1204.157 788.261 457.485 315.619 964.873 −45.817 

1200 750.617 1268.598 825.631 531.561 316.376 1023.859 −44.567 

1300 767.830 1329.378 862.065 607.506 317.597 1082.772 −43.505 

1400 782.530 1386.832 897.515 685.043 319.166 1141.580 −42.592 

1500 795.156 1441.263 931.967 763.943 321.008 1200.268 −41.796 

1600 806.058 1492.937 965.426 844.017 323.010 1258.819 −41.095 

1700 815.518 1542.095 997.914 925.107 325.105 1317.221 −40.472 

1800 823.767 1588.947 1029.458 1007.080 327.230 1375.553 −39.917 

1900 830.993 1633.684 1060.091 1089.826 329.355 1433.723 −39.415 

2000 837.350 1676.473 1089.848 1173.250 331.432 1491.803 −38.961 

2100 842.967 1717.466 1118.766 1257.272 333.394 1549.770 −38.548 

2200 847.950 1756.799 1146.879 1341.823 335.241 1607.649 −38.170 

2300 852.387 1794.591 1174.224 1426.844 336.966 1665.446 −37.823 

2400 856.352 1830.954 1200.835 1512.284 338.510 1723.130 −37.502 

2500 859.908 1865.985 1226.745 1598.100 339.881 1780.850 −37.208 

2600 863.108 1899.775 1251.985 1684.254 341.049 1838.420 −36.934 

2700 865.997 1932.404 1276.585 1770.712 342.016 1896.010 −36.680 

2800 868.611 1963.946 1300.573 1857.444 342.762 1953.587 −36.444 

2900 870.985 1994.469 1323.977 1944.426 343.259 2011.096 −36.223 

3000 873.147 2024.034 1346.822 2031.634 343.547 2068.614 −36.017 

3100 875.119 2052.697 1369.133 2119.049 343.558 2126.062 −35.823 

3200 876.924 2080.510 1390.931 2206.652 343.327 2183.575 −35.642 

3300 878.579 2107.520 1412.238 2294.429 342.839 2241.133 −35.473 

3400 880.101 2133.771 1433.075 2382.364 342.071 2298.636 −35.314 

3500 881.502 2159.303 1453.462 2470.445 341.027 2356.151 −35.163 

3600 882.796 2184.154 1473.415 2558.661 339.723 2413.772 −35.022 

3700 883.992 2208.358 1492.953 2647.001 338.136 2471.450 −34.890 

3800 885.101 2231.948 1512.091 2735.456 336.240 2529.121 −34.764 

3900 886.130 2254.952 1530.845 2824.019 334.072 2586.804 −34.646 

4000 887.086 2277.399 1549.229 2912.680 331.617 2644.664 −34.535 

4100 887.977 2299.315 1567.258 3001.434 328.846 2702.525 −34.430 

4200 888.808 2320.723 1584.944 3090.273 325.782 2760.450 −34.331 

4300 889.584 2341.646 1602.299 3179.193 322.412 2818.375 −34.236 

4400 890.310 2362.106 1619.336 3268.188 318.745 2876.461 −34.147 

4500 890.991 2382.121 1636.065 3357.254 314.792 2934.682 −34.064 

4600 891.629 2401.711 1652.497 3446.385 310.511 2992.999 −33.986 

4700 892.228 2420.894 1668.643 3535.578 305.912 3051.316 −33.911 

4800 892.792 2439.684 1684.511 3624.830 301.036 3109.824 −33.841 

4900 893.322 2458.098 1700.111 3714.136 295.820 3168.322 −33.774 

5000 893.822 2476.151 1715.452 3803.493 290.344 3227.090 −33.712 

297
 
3.141. 1H-Indeno[2,1-a]pyrene
 

Other names: Indeno-2',3'-3,4-pyrene 

Formula: C23H14 

Mass: 290.357 g/mol 

CAS Number: 196-36-1 

Point Group: Cs 

Length: 15.50 Å 

Width: 9.207 Å 

Breadth: 4.176 Å 

L/B Ratio: 1.684 

Cartesian coordinates:

C 1.6264 0.6122 0.0000 C -2.5244 -0.0905 0.0000 H -1.1429 3.5766 -0.0000

C 1.1416 -0.7175 0.0000 C -3.0308 -1.4111 0.0000 H -3.5906 3.1784 -0.0000

C 2.2896 -1.6892 -0.0000 C -2.1043 -2.5163 0.0000 H -5.4915 1.6149 -0.0000

C 0.7705 1.6979 0.0000 C -0.7693 -2.3070 0.0000 H -6.3641 -0.7075 0.0000

C -0.6132 1.4617 0.0000 C 3.0878 0.5678 0.0000 H -4.8088 -2.6389 0.0000

C -1.5475 2.5579 -0.0000 C 3.4919 -0.7882 -0.0000 H -2.5169 -3.5317 0.0000

C -2.8830 2.3414 -0.0000 C 4.8329 -1.1227 -0.0000 H -0.0626 -3.1451 0.0000

C -3.4174 1.0044 -0.0000 C 5.7745 -0.0900 0.0000 H 5.1508 -2.1697 -0.0000

C -4.7966 0.7676 -0.0000 C 5.3768 1.2422 0.0000 H 6.8414 -0.3368 0.0000

C -5.2829 -0.5328 0.0000 C 4.0238 1.5878 0.0000 H 6.1336 2.0336 0.0000

C -4.4120 -1.6174 0.0000 H 2.2693 -2.3475 0.8886 H 3.7089 2.6363 0.0000

C -0.2241 -0.9730 0.0000 H 2.2693 -2.3475 -0.8886

C -1.1092 0.1377 0.0000 H 1.1633 2.7209 0.0000

298
 
Table 3.141: Table of thermodynamic data as a function of temperature for 1H-Indeno[2,1-a]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.028 337.674 337.674 ∞

100 93.574 328.594 699.923 −37.133 361.610 401.449 −209.691 

200 185.619 420.127 537.138 −23.402 348.985 446.314 −116.563 

250 239.295 467.266 518.426 −12.790 343.017 471.336 −98.478 

298.15 291.867 513.916 513.916 0.000 337.674 496.548 −86.991 

300 293.867 515.728 513.922 0.542 337.477 497.532 −86.626 

350 346.548 565.022 517.695 16.565 332.524 524.610 −78.292 

400 395.545 614.543 526.706 35.135 328.199 552.346 −72.128 

450 440.028 663.746 539.204 56.043 324.437 580.594 −67.392 

500 479.863 712.209 554.089 79.060 321.165 609.253 −63.647 

600 546.817 805.856 588.314 130.525 315.833 667.399 −58.101 

700 599.918 894.290 625.773 187.962 311.925 726.326 −54.198 

800 642.609 977.284 664.581 250.163 309.272 785.712 −51.301 

900 677.464 1055.052 703.693 316.223 307.709 845.359 −49.062 

1000 706.295 1127.969 742.513 385.455 307.085 905.139 −47.279 

1100 730.391 1196.449 780.699 457.325 307.219 964.952 −45.821 

1200 750.696 1260.897 818.057 531.407 307.983 1024.708 −44.603 

1300 767.927 1321.683 854.482 607.362 309.213 1084.391 −43.570 

1400 782.638 1379.145 889.925 684.909 310.792 1143.968 −42.681 

1500 795.270 1433.583 924.370 763.820 312.645 1203.424 −41.906 

1600 806.175 1485.266 957.825 843.905 314.659 1262.743 −41.223 

1700 815.635 1534.430 990.308 925.007 316.766 1321.911 −40.617 

1800 823.883 1581.289 1021.849 1006.992 318.902 1381.010 −40.075 

1900 831.106 1626.032 1052.480 1089.749 321.039 1439.945 −39.586 

2000 837.460 1668.827 1082.235 1173.184 323.127 1498.790 −39.144 

2100 843.072 1709.826 1111.151 1257.217 325.100 1557.521 −38.740 

2200 848.051 1749.163 1139.264 1341.778 326.957 1616.165 −38.372 

2300 852.483 1786.960 1166.608 1426.809 328.692 1674.724 −38.033 

2400 856.444 1823.326 1193.218 1512.259 330.245 1733.172 −37.721 

2500 859.996 1858.361 1219.128 1598.084 331.625 1791.654 −37.434 

2600 863.192 1892.154 1244.367 1684.246 332.801 1849.986 −37.166 

2700 866.076 1924.786 1268.967 1770.712 333.777 1908.338 −36.918 

2800 868.687 1956.332 1292.956 1857.452 334.530 1966.677 −36.688 

2900 871.058 1986.857 1316.360 1944.441 335.036 2024.947 −36.472 

3000 873.216 2016.424 1339.205 2031.657 335.330 2083.226 −36.271 

3100 875.185 2045.089 1361.516 2119.078 335.348 2141.435 −36.082 

3200 876.987 2072.904 1383.314 2206.688 335.123 2199.709 −35.906 

3300 878.639 2099.916 1404.622 2294.471 334.642 2258.027 −35.741 

3400 880.158 2126.169 1425.460 2382.412 333.880 2316.291 −35.585 

3500 881.557 2151.703 1445.846 2470.498 332.841 2374.565 −35.438 

3600 882.848 2176.556 1465.800 2558.719 331.543 2432.947 −35.300 

3700 884.042 2200.761 1485.338 2647.065 329.960 2491.384 −35.171 

3800 885.149 2224.352 1504.477 2735.525 328.069 2549.815 −35.049 

3900 886.175 2247.358 1523.232 2824.092 325.906 2608.258 −34.933 

4000 887.130 2269.806 1541.616 2912.758 323.456 2666.877 −34.825 

4100 888.019 2291.722 1559.645 3001.516 320.689 2725.497 −34.723 

4200 888.848 2313.132 1577.332 3090.360 317.629 2784.181 −34.626 

4300 889.623 2334.056 1594.688 3179.284 314.263 2842.866 −34.533 

4400 890.348 2354.516 1611.725 3268.282 310.600 2901.710 −34.447 

4500 891.026 2374.533 1628.454 3357.352 306.651 2960.690 −34.366 

4600 891.663 2394.123 1644.887 3446.486 302.373 3019.766 −34.290 

4700 892.261 2413.306 1661.033 3535.683 297.777 3078.842 −34.217 

4800 892.824 2432.097 1676.902 3624.937 292.905 3138.108 −34.149 

4900 893.353 2450.512 1692.503 3714.246 287.692 3197.365 −34.084 

5000 893.852 2468.565 1707.844 3803.607 282.218 3256.892 −34.024 

299
 
3.142. 8H-Benzo[g]cyclopenta[mno]chysene
 

Other names: 8H-Benzo[p]cyclopenta[def]chrysene 

Formula: C23H14 

Mass: 290.357 g/mol 

CAS Number: 87308-57-4 

Point Group: C1 

Length: 13.62 Å 

Width: 11.18 Å 

Breadth: 4.413 Å 

L/B Ratio: 1.218 

Cartesian coordinates:

C -0.0624 0.8896 0.0543 C -0.2249 -1.5022 0.0585 H 5.9511 0.3525 -0.0906

C 0.4776 2.2125 0.1297 C -1.6416 -1.4009 -0.0545 H 4.4540 2.3039 0.2361

C -0.6648 3.2096 0.1270 C -2.4377 -2.5592 -0.0736 H 2.5506 -2.2240 -0.5132

C -1.8988 2.3389 0.0226 C -1.8736 -3.8095 0.0664 H 2.3199 3.3114 0.2867

C -1.4832 0.9902 -0.0025 C -0.4943 -3.9181 0.2616 H -3.5251 -2.4361 -0.1894

C 4.3106 -1.0463 -0.3177 C 0.3030 -2.7905 0.2652 H -2.4983 -4.7080 0.0442

C 4.8637 0.2269 -0.0953 C -2.3094 -0.1114 -0.0967 H -0.0457 -4.9049 0.4177

C 4.0330 1.3017 0.0925 C -3.2501 2.5847 -0.0569 H 1.3750 -2.9186 0.4615

C 2.9497 -1.2250 -0.2972 C -4.1276 1.4807 -0.1607 H -3.6499 3.6028 -0.0436

C 2.0600 -0.1532 -0.0427 C -3.6898 0.1670 -0.1818 H -5.2026 1.6817 -0.2264

C 2.6243 1.1455 0.0934 H -0.5878 3.9084 -0.7253 H -4.3918 -0.6743 -0.2600

C 1.8264 2.3385 0.1909 H -0.6742 3.8177 1.0494

C 0.6217 -0.3039 0.0232 H 4.9756 -1.8938 -0.5143

300
 
Table 3.142: Table of thermodynamic data as a function of temperature for 8HBenzo[g]cyclopenta[mno]chysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.901 394.787 394.787 ∞

100 93.392 325.813 696.600 −37.079 418.777 458.894 −239.697 

200 185.348 417.305 534.079 −23.355 406.145 504.038 −131.638 

250 238.781 464.354 515.405 −12.763 400.157 529.204 −110.569 

298.15 291.268 510.905 510.905 0.000 394.787 554.558 −97.154 

300 293.266 512.713 510.911 0.541 394.588 555.548 −96.727 

350 345.961 561.915 514.676 16.534 389.605 582.779 −86.973 

400 395.010 611.361 523.672 35.075 385.252 610.672 −79.744 

450 439.548 660.504 536.150 55.959 381.465 639.081 −74.181 

500 479.426 708.919 551.014 78.952 378.170 667.903 −69.774 

600 546.421 802.491 585.196 130.377 372.797 726.382 −63.236 

700 599.518 890.863 622.615 187.774 368.849 785.649 −58.625 

800 642.187 973.803 661.386 249.934 366.155 845.380 −55.197 

900 677.020 1051.520 700.463 315.951 364.550 905.378 −52.546 

1000 705.837 1124.389 739.251 385.138 363.879 965.513 −50.432 

1100 729.927 1192.826 777.407 456.961 363.968 1025.686 −48.705 

1200 750.235 1257.233 814.735 530.997 364.685 1085.807 −47.263 

1300 767.476 1317.983 851.132 606.906 365.870 1145.858 −46.040 

1400 782.202 1375.412 886.549 684.409 367.405 1205.807 −44.988 

1500 794.852 1429.821 920.969 763.277 369.215 1265.638 −44.073 

1600 805.776 1481.476 954.400 843.322 371.187 1325.334 −43.267 

1700 815.257 1530.617 986.862 924.384 373.256 1384.883 −42.551 

1800 823.524 1577.455 1018.382 1006.333 375.355 1444.364 −41.913 

1900 830.767 1622.179 1048.993 1089.055 377.457 1503.683 −41.338 

2000 837.140 1664.958 1078.729 1172.457 379.512 1562.914 −40.818 

2100 842.772 1705.941 1107.627 1256.459 381.454 1622.033 −40.345 

2200 847.768 1745.264 1135.723 1340.990 383.282 1681.066 −39.913 

2300 852.216 1783.049 1163.052 1425.994 384.989 1740.016 −39.516 

2400 856.193 1819.405 1189.647 1511.418 386.517 1798.855 −39.150 

2500 859.759 1854.430 1215.542 1597.219 387.872 1857.730 −38.814 

2600 862.968 1888.214 1240.768 1683.358 389.025 1916.456 −38.501 

2700 865.865 1920.838 1265.355 1769.802 389.980 1975.202 −38.212 

2800 868.487 1952.375 1289.332 1856.522 390.712 2033.936 −37.943 

2900 870.868 1982.894 1312.724 1943.491 391.198 2092.602 −37.691 

3000 873.036 2012.455 1335.559 2030.688 391.474 2151.278 −37.456 

3100 875.015 2041.114 1357.859 2118.092 391.474 2209.884 −37.236 

3200 876.825 2068.924 1379.647 2205.686 391.233 2268.555 −37.030 

3300 878.486 2095.931 1400.945 2293.452 390.736 2327.272 −36.837 

3400 880.012 2122.179 1421.774 2381.378 389.959 2385.935 −36.655 

3500 881.418 2147.709 1442.152 2469.451 388.905 2444.608 −36.483 

3600 882.716 2172.558 1462.097 2557.658 387.594 2503.389 −36.322 

3700 883.916 2196.760 1481.628 2645.991 385.998 2562.227 −36.171 

3800 885.028 2220.348 1500.758 2734.439 384.095 2621.058 −36.028 

3900 886.060 2243.350 1519.506 2822.994 381.920 2679.901 −35.893 

4000 887.020 2265.795 1537.883 2911.648 379.459 2738.921 −35.766 

4100 887.914 2287.709 1555.906 3000.396 376.681 2797.943 −35.645 

4200 888.748 2309.116 1573.585 3089.229 373.611 2857.028 −35.532 

4300 889.526 2330.038 1590.935 3178.143 370.235 2916.114 −35.423 

4400 890.255 2350.496 1607.966 3267.133 366.562 2975.361 −35.321 

4500 890.937 2370.511 1624.690 3356.193 362.604 3034.742 −35.226 

4600 891.578 2390.099 1641.117 3445.319 358.317 3094.221 −35.135 

4700 892.179 2409.280 1657.258 3534.507 353.714 3153.699 −35.049 

4800 892.744 2428.070 1673.121 3623.753 348.833 3213.368 −34.968 

4900 893.277 2446.483 1688.717 3713.055 343.612 3273.028 −34.890 

5000 893.779 2464.535 1704.053 3802.408 338.131 3332.957 −34.818 

301
 
3.143. 4H-Benzo[b]cyclopenta[jkl]triphenylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

143255-68-9 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.88 Å 

10.94 Å 

4.177 Å 

1.268 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-1.9098

-3.2240

-4.1841

-3.2670

-1.9356

5.3334

5.3590

4.1938

4.1433

2.9138

2.9392

1.7204

1.6699

0.7487

1.2525

0.0756

-1.1351

-0.6793

-0.8048

0.6120

1.3261

-1.4765

-0.7584

0.6526

1.3681

-1.4295

0.0000

-0.0000

-0.0000

-0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

H

0.4802

0.5063

-0.7919

-3.4592

-2.3213

-1.0187

-0.7387

-0.9149

-2.1989

-3.3662

-4.8387

-4.8387

6.2819

-0.7313

0.7132

-1.4570

-2.5019

-3.3325

-2.8446

1.4844

2.8794

3.4142

2.6253

0.0876

0.0876

-1.3519

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.8895

0.8895

-0.0000

H

H

H

H

H

H

H

H

H

H

H

6.3265

4.2047

4.1148

1.7436

1.6541

-4.4614

-2.4747

-0.1647

-0.0360

-2.3128

-4.3519

1.1245

2.4218

-2.5719

2.4674

-2.5289

-2.9399

-4.4174

-3.5331

3.5359

4.5040

3.0995

-0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

302
 
Table 3.143: Table of thermodynamic data as a function of temperature for 4HBenzo[b]cyclopenta[jkl]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.005 377.878 377.878 ∞

100 93.796 322.647 693.694 −37.105 401.843 442.276 −231.017 

200 185.405 414.223 531.076 −23.371 389.221 487.730 −127.379 

250 238.955 461.298 512.389 −12.773 383.239 513.050 −107.194 

298.15 291.500 507.885 507.885 0.000 377.878 538.550 −94.350 

300 293.500 509.695 507.891 0.541 377.680 539.546 −93.941 

350 346.192 558.933 511.659 16.546 372.709 566.927 −84.607 

400 395.208 608.407 520.661 35.098 368.367 594.968 −77.693 

450 439.708 657.571 533.147 55.991 364.588 623.524 −72.375 

500 479.554 706.002 548.019 78.991 361.301 652.493 −68.164 

600 546.522 799.594 582.216 130.427 355.939 711.262 −61.920 

700 599.629 887.983 619.648 187.834 352.002 770.817 −57.518 

800 642.326 970.939 658.431 250.007 349.320 830.836 −54.247 

900 677.189 1048.674 697.519 316.039 347.729 891.119 −51.718 

1000 706.030 1121.562 736.318 385.244 347.078 951.539 −49.702 

1100 730.138 1190.018 774.483 457.088 347.186 1011.993 −48.055 

1200 750.456 1254.444 811.822 531.146 347.925 1072.394 −46.679 

1300 767.700 1315.212 848.230 607.077 349.132 1132.723 −45.512 

1400 782.426 1372.658 883.656 684.602 350.689 1192.948 −44.509 

1500 795.072 1427.081 918.086 763.493 352.522 1253.054 −43.634 

1600 805.990 1478.751 951.527 843.559 354.516 1313.023 −42.865 

1700 815.462 1527.905 983.998 924.643 356.606 1372.844 −42.181 

1800 823.721 1574.755 1015.526 1006.611 358.725 1432.595 −41.572 

1900 830.955 1619.489 1046.145 1089.353 360.846 1492.184 −41.022 

2000 837.319 1662.277 1075.890 1172.773 362.919 1551.684 −40.525 

2100 842.941 1703.268 1104.796 1256.792 364.879 1611.071 −40.072 

2200 847.928 1742.599 1132.899 1341.340 366.724 1670.370 −39.659 

2300 852.369 1780.391 1160.235 1426.359 368.447 1729.586 −39.279 

2400 856.337 1816.753 1186.837 1511.798 369.989 1788.691 −38.929 

2500 859.896 1851.784 1212.739 1597.613 371.358 1847.831 −38.608 

2600 863.097 1885.573 1237.971 1683.765 372.525 1906.821 −38.308 

2700 865.987 1918.202 1262.564 1770.222 373.492 1965.831 −38.030 

2800 868.604 1949.744 1286.546 1856.954 374.236 2024.828 −37.773 

2900 870.979 1980.266 1309.944 1943.935 374.733 2083.757 −37.532 

3000 873.141 2009.831 1332.783 2031.143 375.020 2142.695 −37.307 

3100 875.114 2038.494 1355.088 2118.557 375.030 2201.564 −37.095 

3200 876.920 2066.306 1376.881 2206.160 374.799 2260.497 −36.898 

3300 878.576 2093.316 1398.184 2293.936 374.311 2319.475 −36.713 

3400 880.098 2119.567 1419.017 2381.871 373.543 2378.399 −36.539 

3500 881.500 2145.100 1439.399 2469.951 372.498 2437.334 −36.374 

3600 882.794 2169.951 1459.349 2558.167 371.194 2496.376 −36.221 

3700 883.991 2194.155 1478.883 2646.507 369.606 2555.474 −36.076 

3800 885.099 2217.744 1498.017 2734.962 367.710 2614.566 −35.939 

3900 886.128 2240.749 1516.768 2823.524 365.542 2673.669 −35.809 

4000 887.085 2263.196 1535.149 2912.185 363.088 2732.949 −35.688 

4100 887.976 2285.111 1553.175 3000.939 360.316 2792.231 −35.573 

4200 888.807 2306.519 1570.858 3089.779 357.252 2851.576 −35.464 

4300 889.584 2327.443 1588.210 3178.699 353.882 2910.922 −35.360 

4400 890.310 2347.902 1605.244 3267.694 350.215 2970.428 −35.263 

4500 890.990 2367.918 1621.971 3356.759 346.262 3030.069 −35.171 

4600 891.628 2387.508 1638.401 3445.890 341.981 3089.806 −35.085 

4700 892.228 2406.690 1654.544 3535.083 337.382 3149.544 −35.003 

4800 892.791 2425.480 1670.410 3624.335 332.506 3209.472 −34.925 

4900 893.322 2443.894 1686.008 3713.641 327.290 3269.390 −34.851 

5000 893.822 2461.947 1701.347 3802.998 321.813 3329.579 −34.783 

303
 
3.144. 1H-Benzo[b]cyclopenta[def]triphenylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

197-79-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.88 Å 

10.85 Å 

4.179 Å 

1.279 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-1.1872

-0.2869

-0.8225

-2.1621

-3.0549

-2.5619

0.2372

0.0015

-1.4067

-2.4524

-1.7366

-3.0596

-4.0846

3.6655

2.6192

1.3174

0.9719

2.0576

3.3584

0.3583

-1.0239

-1.4253

-0.4621

-2.7863

-3.1975

-2.2527

0.0105

0.0093

0.0046

0.0014

0.0036

0.0075

0.0020

-0.0028

-0.0050

-0.0034

-0.0099

-0.0137

-0.0123

C

C

C

C

C

C

C

C

C

C

H

H

H

-3.7822

1.2272

1.4658

2.6158

2.4251

1.1342

3.5826

4.8368

5.0165

3.9347

1.6744

1.6711

6.0337

-0.9007

2.5029

1.0024

0.1898

-1.2231

-1.8188

-2.0569

-1.5162

-0.1103

0.7228

2.9878

2.9786

0.2948

-0.0073

0.0119

0.0050

0.0025

-0.0019

-0.0050

-0.0032

-0.0012

0.0027

0.0047

-0.8743

0.9048

0.0044

H

H

H

H

H

H

H

H

H

H

H

5.7210

3.4455

4.0556

1.0394

-4.1355

-3.2760

-0.8549

-0.9256

-3.3010

-5.1294

-4.5858

-2.1621

-3.1445

1.8119

-2.9131

1.8679

4.1895

4.7077

-3.5274

-4.2654

-2.5801

-0.1518

-0.0025

-0.0055

0.0082

-0.0096

0.0018

0.0082

0.0143

-0.0110

-0.0184

-0.0145

-0.0058

304
 
Table 3.144: Table of thermodynamic data as a function of temperature for 1HBenzo[b]cyclopenta[def]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.112 378.771 378.771 ∞

100 94.641 327.873 699.904 −37.203 402.636 442.548 −231.158 

200 185.897 419.991 536.956 −23.393 390.090 487.446 −127.305 

250 239.161 467.143 518.255 −12.778 384.125 512.475 −107.074 

298.15 291.534 513.750 513.750 0.000 378.771 537.693 −94.200 

300 293.529 515.560 513.756 0.541 378.573 538.678 −93.790 

350 346.134 564.795 517.524 16.545 373.600 565.766 −84.434 

400 395.117 614.260 526.525 35.094 369.254 593.515 −77.503 

450 439.612 663.412 539.009 55.981 365.471 621.779 −72.173 

500 479.464 711.833 553.878 78.977 362.179 650.455 −67.951 

600 546.451 805.410 588.069 130.405 356.809 708.642 −61.691 

700 599.572 893.789 625.495 187.806 352.865 767.616 −57.279 

800 642.277 976.739 664.272 249.973 350.178 827.055 −54.000 

900 677.143 1054.468 703.356 316.001 348.583 886.758 −51.465 

1000 705.986 1127.351 742.150 385.201 347.927 946.599 −49.444 

1100 730.094 1195.803 780.312 457.040 348.031 1006.475 −47.793 

1200 750.413 1260.225 817.647 531.094 348.766 1066.297 −46.414 

1300 767.659 1320.990 854.051 607.021 349.968 1126.048 −45.244 

1400 782.386 1378.433 889.474 684.542 351.522 1185.695 −44.238 

1500 795.033 1432.854 923.901 763.429 353.350 1245.224 −43.362 

1600 805.953 1484.521 957.339 843.491 355.341 1304.616 −42.590 

1700 815.427 1533.673 989.807 924.571 357.427 1363.860 −41.905 

1800 823.688 1580.520 1021.333 1006.536 359.543 1423.035 −41.295 

1900 830.924 1625.253 1051.950 1089.275 361.660 1482.047 −40.743 

2000 837.289 1668.039 1081.693 1172.692 363.731 1540.971 −40.245 

2100 842.913 1709.029 1110.597 1256.708 365.687 1599.781 −39.792 

2200 847.902 1748.359 1138.698 1341.253 367.529 1658.504 −39.377 

2300 852.344 1786.150 1166.032 1426.270 369.249 1717.145 −38.997 

2400 856.313 1822.510 1192.633 1511.706 370.789 1775.673 −38.646 

2500 859.873 1857.540 1218.533 1597.519 372.156 1834.238 −38.324 

2600 863.076 1891.329 1243.764 1683.669 373.321 1892.652 −38.023 

2700 865.967 1923.957 1268.355 1770.124 374.285 1951.086 −37.745 

2800 868.584 1955.498 1292.336 1856.853 375.028 2009.509 −37.487 

2900 870.961 1986.020 1315.733 1943.833 375.523 2067.862 −37.245 

3000 873.124 2015.584 1338.571 2031.038 375.808 2126.225 −37.020 

3100 875.098 2044.246 1360.875 2118.451 375.817 2184.518 −36.808 

3200 876.905 2072.058 1382.667 2206.053 375.584 2242.877 −36.610 

3300 878.561 2099.068 1403.969 2293.827 375.095 2301.279 −36.425 

3400 880.084 2125.318 1424.800 2381.760 374.325 2359.628 −36.251 

3500 881.487 2150.850 1445.182 2469.840 373.278 2417.988 −36.086 

3600 882.781 2175.701 1465.130 2558.054 371.974 2476.455 −35.932 

3700 883.978 2199.905 1484.663 2646.393 370.384 2534.978 −35.787 

3800 885.088 2223.494 1503.797 2734.847 368.487 2593.495 −35.649 

3900 886.117 2246.498 1522.547 2823.408 366.318 2652.023 −35.519 

4000 887.075 2268.945 1540.928 2912.068 363.862 2710.728 −35.398 

4100 887.966 2290.860 1558.952 3000.820 361.090 2769.435 −35.282 

4200 888.798 2312.268 1576.635 3089.659 358.025 2828.205 −35.173 

4300 889.574 2333.191 1593.987 3178.578 354.654 2886.976 −35.069 

4400 890.301 2353.650 1611.020 3267.572 350.986 2945.907 −34.972 

4500 890.982 2373.665 1627.746 3356.637 347.032 3004.974 −34.880 

4600 891.620 2393.255 1644.175 3445.767 342.750 3064.136 −34.794 

4700 892.220 2412.437 1660.318 3534.959 338.150 3123.299 −34.711 

4800 892.784 2431.227 1676.184 3624.210 333.273 3182.653 −34.634 

4900 893.315 2449.641 1691.781 3713.515 328.057 3241.996 −34.559 

5000 893.815 2467.694 1707.120 3802.872 322.579 3301.610 −34.491 

305
 
3.145. 4H-Indeno[7,1,2-ghi]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-62-1 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.84 Å 

10.50 Å 

4.554 Å 

1.319 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.1933

-3.4186

-2.0196

-1.3454

-2.1653

-3.5415

0.1038

0.7906

0.0300

-1.3498

0.4518

-0.4587

-1.8496

1.1491

0.0122

0.1925

1.3932

2.5423

2.4037

1.3027

0.0731

-1.1800

-1.0600

-2.5150

-3.5590

-3.3817

0.1504

0.1430

0.0912

0.0137

0.0188

0.0936

-0.0698

-0.0320

-0.0788

0.0310

-0.2871

-0.3036

-0.1425

C

C

C

C

C

C

C

C

C

C

H

H

H

-2.3116

0.8073

2.1634

2.9021

2.2305

4.3197

5.0595

4.4011

3.0326

-3.6938

-4.1988

-4.3440

6.1535

-2.0969

2.5327

2.5584

1.3507

0.1212

1.4067

0.2820

-0.9316

-1.0052

-1.4792

-1.8031

-1.7680

0.3179

0.0141

-0.2068

-0.2853

-0.1311

0.0538

-0.1207

0.1300

0.4097

0.3775

0.1353

1.0630

-0.7096

0.1335

H

H

H

H

H

H

H

H

H

H

H

4.8120

2.5529

4.9952

2.7043

0.2083

-2.5239

-0.0863

1.5116

-1.6845

-4.1630

-5.2853

2.3680

-1.9569

-1.8163

3.4995

3.4554

-4.2425

-4.5775

-2.7424

3.5289

3.3060

1.1007

-0.3081

0.6400

0.6622

-0.4356

-0.2623

-0.1625

-0.4620

-0.4609

-0.0431

0.1010

0.1910

306
 
Table 3.145: Table of thermodynamic data as a function of temperature for 4H-Indeno[7,1,2­

ghi]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.908 401.917 401.917 ∞

100 93.168 326.842 697.353 −37.051 425.935 465.949 −243.382 

200 185.174 418.110 534.906 −23.359 413.271 511.003 −133.457 

250 238.842 465.147 516.225 −12.770 407.280 536.129 −112.016 

298.15 291.484 511.723 511.723 0.000 401.917 561.444 −98.361 

300 293.487 513.532 511.728 0.541 401.719 562.433 −97.926 

350 346.274 562.775 515.497 16.548 396.749 589.622 −87.994 

400 395.370 612.266 524.500 35.106 392.413 617.471 −80.632 

450 439.927 661.453 536.990 56.008 388.644 645.833 −74.965 

500 479.807 709.908 551.866 79.021 385.369 674.607 −70.474 

600 546.778 803.548 586.077 130.482 380.033 732.983 −63.811 

700 599.839 891.973 623.526 187.913 376.119 792.141 −59.109 

800 642.470 974.953 662.324 250.103 373.455 851.760 −55.613 

900 677.268 1052.701 701.427 316.147 371.876 911.641 −52.909 

1000 706.053 1125.595 740.237 385.357 371.229 971.657 −50.753 

1100 730.116 1194.051 778.414 457.201 371.337 1031.708 −48.991 

1200 750.402 1258.473 815.761 531.255 372.072 1091.706 −47.520 

1300 767.623 1319.236 852.175 607.179 373.273 1151.632 −46.272 

1400 782.333 1376.675 887.607 684.696 374.821 1211.455 −45.199 

1500 794.969 1431.092 922.041 763.577 376.644 1271.160 −44.265 

1600 805.881 1482.755 955.485 843.632 378.628 1330.728 −43.443 

1700 815.351 1531.902 987.958 924.705 380.706 1390.149 −42.713 

1800 823.610 1578.746 1019.489 1006.662 382.815 1449.501 −42.063 

1900 830.845 1623.474 1050.109 1089.393 384.924 1508.691 −41.476 

2000 837.212 1666.256 1079.855 1172.802 386.987 1567.793 −40.946 

2100 842.837 1707.243 1108.762 1256.810 388.936 1626.782 −40.463 

2200 847.827 1746.569 1136.865 1341.349 390.770 1685.684 −40.022 

2300 852.272 1784.356 1164.201 1426.358 392.483 1744.503 −39.618 

2400 856.244 1820.714 1190.803 1511.787 394.016 1803.211 −39.245 

2500 859.806 1855.741 1216.704 1597.593 395.376 1861.956 −38.903 

2600 863.012 1889.527 1241.936 1683.737 396.534 1920.550 −38.584 

2700 865.906 1922.153 1266.529 1770.185 397.492 1979.164 −38.288 

2800 868.526 1953.692 1290.510 1856.909 398.229 2037.767 −38.014 

2900 870.904 1984.212 1313.907 1943.882 398.719 2096.302 −37.758 

3000 873.070 2013.774 1336.746 2031.082 398.998 2154.845 −37.518 

3100 875.047 2042.434 1359.050 2118.490 399.001 2213.319 −37.293 

3200 876.855 2070.245 1380.843 2206.086 398.764 2271.859 −37.084 

3300 878.514 2097.253 1402.145 2293.856 398.269 2330.443 −36.887 

3400 880.039 2123.502 1422.977 2381.784 397.495 2388.974 −36.701 

3500 881.443 2149.033 1443.359 2469.859 396.444 2447.515 −36.526 

3600 882.740 2173.882 1463.307 2558.069 395.135 2506.164 −36.363 

3700 883.939 2198.085 1482.840 2646.404 393.542 2564.869 −36.209 

3800 885.050 2221.673 1501.974 2734.854 391.641 2623.568 −36.063 

3900 886.081 2244.676 1520.724 2823.411 389.468 2682.278 −35.924 

4000 887.039 2267.122 1539.105 2912.068 387.008 2741.166 −35.795 

4100 887.932 2289.036 1557.130 3000.817 384.233 2800.054 −35.672 

4200 888.765 2310.443 1574.812 3089.652 381.164 2859.007 −35.556 

4300 889.543 2331.366 1592.164 3178.568 377.790 2917.961 −35.445 

4400 890.271 2351.824 1609.197 3267.559 374.119 2977.075 −35.342 

4500 890.953 2371.839 1625.923 3356.621 370.162 3036.323 −35.244 

4600 891.592 2391.428 1642.352 3445.748 365.877 3095.669 −35.152 

4700 892.193 2410.609 1658.495 3534.938 361.275 3155.014 −35.063 

4800 892.758 2429.399 1674.360 3624.186 356.395 3214.551 −34.981 

4900 893.290 2447.813 1689.958 3713.488 351.176 3274.077 −34.901 

5000 893.791 2465.865 1705.296 3802.843 345.696 3333.874 −34.828 

307
 
3.146. 1H-Dibenz[bc,l]aceanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-61-0 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.61 Å 

9.346 Å 

4.563 Å 

1.563 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.1848

-2.8123

-2.5503

-3.5101

-4.8303

-5.1414

-1.2346

-1.3054

-2.7647

-0.1274

1.0915

1.1481

-0.1023

-1.8619

-1.5122

-0.1603

0.8761

0.5063

-0.8732

0.3670

1.7871

2.1933

2.4616

1.7072

0.2953

-0.4219

0.1395

0.1269

-0.0226

-0.1311

-0.1120

0.0195

-0.0469

-0.1370

-0.2263

-0.0721

0.0259

0.0081

0.0562

C

C

C

C

C

C

C

C

C

C

H

H

H

-0.3830

-1.6506

2.2932

3.5017

3.6091

2.4520

4.8908

5.0330

3.8958

2.6440

-2.9805

-3.0462

6.0220

-1.8238

-2.3420

2.4735

1.8708

0.4522

-0.3313

-0.1467

-1.4906

-2.2664

-1.6999

2.7132

2.8790

-1.9595

0.2538

0.2785

0.1753

0.2788

0.1380

-0.0558

0.1451

-0.0950

-0.3776

-0.3639

-1.1770

0.5927

-0.0862

H

H

H

H

H

H

H

H

H

H

H

5.7693

1.7826

4.0164

4.4148

2.2114

-0.0828

-1.8031

0.4588

-5.6370

-6.1999

-4.4745

0.4806

-2.3268

-3.3283

2.4554

3.5660

3.5559

-3.4158

-2.5095

1.2408

-1.1564

-2.9121

0.3354

-0.6274

-0.6167

0.4395

0.2267

-0.0899

0.4340

0.4188

-0.1902

0.0302

0.2464

308
 
Table 3.146: Table of thermodynamic data as a function of temperature for 1HDibenz[bc,l]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.689 401.453 401.453 ∞

100 92.034 326.090 695.069 −36.898 425.624 465.714 −243.259 

200 184.433 416.631 533.173 −23.308 412.858 510.886 −133.427 

250 238.349 463.532 514.528 −12.749 406.837 536.090 −112.007 

298.15 291.105 510.032 510.032 0.000 401.453 561.484 −98.368 

300 293.111 511.839 510.038 0.540 401.254 562.476 −97.934 

350 345.933 561.028 513.802 16.529 396.267 589.752 −88.014 

400 395.030 610.474 522.796 35.071 391.914 617.689 −80.660 

450 439.582 659.620 535.273 55.956 388.128 646.142 −75.001 

500 479.461 708.039 550.136 78.951 384.835 675.008 −70.516 

600 546.454 801.617 584.319 130.379 379.466 733.575 −63.862 

700 599.557 889.995 621.739 187.779 375.521 792.929 −59.168 

800 642.239 972.941 660.511 249.944 372.832 852.747 −55.677 

900 677.085 1050.664 699.590 315.967 371.232 912.830 −52.978 

1000 705.912 1123.541 738.380 385.161 370.569 973.051 −50.826 

1100 730.009 1191.985 776.538 456.992 370.665 1033.308 −49.067 

1200 750.322 1256.399 813.869 531.037 371.391 1093.513 −47.598 

1300 767.564 1317.157 850.269 606.954 372.584 1153.647 −46.353 

1400 782.290 1374.592 885.688 684.466 374.128 1213.678 −45.282 

1500 794.939 1429.007 920.111 763.343 375.947 1273.591 −44.349 

1600 805.860 1480.668 953.546 843.396 377.928 1333.368 −43.529 

1700 815.338 1529.814 986.010 924.467 380.005 1392.997 −42.801 

1800 823.603 1576.657 1017.533 1006.423 382.112 1452.558 −42.151 

1900 830.842 1621.385 1048.146 1089.153 384.221 1511.957 −41.566 

2000 837.211 1664.167 1077.886 1172.563 386.284 1571.268 −41.036 

2100 842.839 1705.154 1106.786 1256.571 388.233 1630.466 −40.555 

2200 847.831 1744.480 1134.885 1341.109 390.067 1689.577 −40.115 

2300 852.277 1782.267 1162.216 1426.119 391.781 1748.605 −39.711 

2400 856.250 1818.626 1188.813 1511.549 393.314 1807.522 −39.339 

2500 859.813 1853.653 1214.711 1597.355 394.675 1866.476 −38.997 

2600 863.020 1887.439 1239.939 1683.500 395.834 1925.279 −38.679 

2700 865.914 1920.065 1264.528 1769.949 396.793 1984.102 −38.384 

2800 868.534 1951.604 1288.507 1856.673 397.530 2042.914 −38.110 

2900 870.912 1982.124 1311.901 1943.648 398.021 2101.657 −37.854 

3000 873.078 2011.687 1334.737 2030.849 398.301 2160.409 −37.615 

3100 875.055 2040.347 1357.039 2118.257 398.305 2219.092 −37.391 

3200 876.863 2068.158 1378.829 2205.854 398.068 2277.840 −37.181 

3300 878.522 2095.167 1400.129 2293.624 397.575 2336.633 −36.985 

3400 880.046 2121.416 1420.959 2381.554 396.801 2395.372 −36.800 

3500 881.451 2146.947 1441.338 2469.630 395.751 2454.122 −36.625 

3600 882.747 2171.797 1461.285 2557.840 394.443 2512.979 −36.462 

3700 883.946 2195.999 1480.817 2646.176 392.850 2571.893 −36.308 

3800 885.057 2219.588 1499.949 2734.627 390.950 2630.800 −36.162 

3900 886.087 2242.591 1518.697 2823.185 388.778 2689.719 −36.024 

4000 887.046 2265.037 1537.077 2911.842 386.319 2748.815 −35.895 

4100 887.939 2286.952 1555.100 3000.592 383.544 2807.912 −35.773 

4200 888.771 2308.359 1572.781 3089.428 380.476 2867.074 −35.657 

4300 889.549 2329.281 1590.131 3178.344 377.102 2926.236 −35.546 

4400 890.277 2349.740 1607.164 3267.336 373.432 2985.558 −35.442 

4500 890.958 2369.755 1623.889 3356.398 369.476 3045.015 −35.345 

4600 891.598 2389.344 1640.317 3445.526 365.191 3104.569 −35.253 

4700 892.198 2408.526 1656.458 3534.716 360.589 3164.123 −35.165 

4800 892.763 2427.315 1672.323 3623.964 355.710 3223.867 −35.082 

4900 893.295 2445.729 1687.919 3713.268 350.492 3283.602 −35.003 

5000 893.796 2463.781 1703.257 3802.622 345.012 3343.607 −34.930 

309
 
3.147. 4H-Benzo[c]cyclopenta[mno]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-56-3 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.61 Å 

9.349 Å 

4.562 Å 

1.562 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-1.2348

-1.3054

-2.7650

-3.5100

-2.5504

5.0324

4.8907

2.6431

3.8949

2.4518

3.6093

3.5022

2.2939

-0.3679

-1.7877

-2.1939

-0.8765

0.1595

1.4915

0.1472

1.7003

2.2672

0.3315

-0.4520

-1.8708

-2.4737

0.0386

0.1329

0.2212

0.1276

0.0148

0.0961

-0.1428

0.3632

0.3773

0.0559

-0.1362

-0.2758

-0.1714

C

C

C

C

C

C

C

C

C

C

H

H

H

1.1480

1.0918

-0.1270

-0.1024

-1.6505

-0.3829

-2.8122

-4.8301

-5.1411

-4.1845

-2.9808

-3.0459

6.0215

-0.2955

-1.7076

-2.4620

0.4213

2.3419

1.8235

1.5120

-0.5056

0.8741

1.8624

-2.7158

-2.8769

1.9603

-0.0087

-0.0240

0.0744

-0.0609

-0.2801

-0.2566

-0.1292

0.1182

-0.0097

-0.1341

1.1706

-0.6002

0.0879

H

H

H

H

H

H

H

H

H

H

H

5.7698

1.7817

4.0150

4.4155

2.2124

-0.0822

-1.8031

0.4587

-5.6363

-6.1994

-4.4746

-0.4801

2.3277

3.3293

-2.4553

-3.5664

-3.5562

3.4162

2.5097

-1.2401

1.1581

2.9129

-0.3308

0.6262

0.6155

-0.4354

-0.2204

0.0978

-0.4316

-0.4210

0.2022

-0.0133

-0.2378

310
 
Table 3.147: Table of thermodynamic data as a function of temperature for 4HBenzo[c]cyclopenta[mno]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.689 401.462 401.462 ∞

100 92.033 326.077 695.056 −36.898 425.633 465.724 −243.264 

200 184.434 416.617 533.159 −23.308 412.866 510.897 −133.430 

250 238.351 463.518 514.515 −12.749 406.846 536.102 −112.010 

298.15 291.108 510.019 510.019 0.000 401.462 561.497 −98.370 

300 293.114 511.826 510.025 0.540 401.263 562.489 −97.936 

350 345.936 561.015 513.789 16.529 396.276 589.765 −88.016 

400 395.034 610.461 522.783 35.071 391.923 617.703 −80.662 

450 439.586 659.608 535.260 55.956 388.137 646.157 −75.002 

500 479.465 708.027 550.123 78.952 384.845 675.024 −70.518 

600 546.458 801.606 584.306 130.380 379.476 733.591 −63.863 

700 599.561 889.985 621.726 187.781 375.532 792.946 −59.169 

800 642.242 972.931 660.499 249.946 372.843 852.765 −55.679 

900 677.087 1050.655 699.578 315.969 371.243 912.849 −52.979 

1000 705.914 1123.532 738.368 385.163 370.580 973.071 −50.827 

1100 730.011 1191.976 776.526 456.994 370.676 1033.329 −49.068 

1200 750.323 1256.391 813.858 531.039 371.402 1093.535 −47.599 

1300 767.565 1317.148 850.258 606.957 372.596 1153.670 −46.354 

1400 782.291 1374.584 885.677 684.469 374.140 1213.702 −45.283 

1500 794.940 1428.998 920.101 763.346 375.959 1273.615 −44.350 

1600 805.861 1480.660 953.535 843.399 377.940 1333.393 −43.530 

1700 815.339 1529.806 986.000 924.470 380.017 1393.024 −42.802 

1800 823.603 1576.648 1017.523 1006.427 382.124 1452.585 −42.152 

1900 830.842 1621.377 1048.136 1089.157 384.233 1511.985 −41.567 

2000 837.212 1664.159 1077.876 1172.566 386.296 1571.297 −41.037 

2100 842.840 1705.145 1106.777 1256.574 388.245 1630.495 −40.556 

2200 847.832 1744.472 1134.875 1341.113 390.080 1689.607 −40.116 

2300 852.277 1782.259 1162.206 1426.123 391.793 1748.636 −39.712 

2400 856.250 1818.617 1188.804 1511.553 393.326 1807.554 −39.340 

2500 859.814 1853.645 1214.701 1597.359 394.688 1866.508 −38.998 

2600 863.020 1887.431 1239.929 1683.503 395.846 1925.312 −38.679 

2700 865.914 1920.057 1264.519 1769.953 396.805 1984.136 −38.385 

2800 868.534 1951.596 1288.497 1856.677 397.543 2042.949 −38.111 

2900 870.913 1982.116 1311.892 1943.651 398.033 2101.693 −37.855 

3000 873.078 2011.679 1334.728 2030.853 398.313 2160.446 −37.616 

3100 875.055 2040.339 1357.029 2118.261 398.317 2219.129 −37.391 

3200 876.863 2068.150 1378.820 2205.858 398.081 2277.879 −37.182 

3300 878.522 2095.158 1400.120 2293.628 397.587 2336.672 −36.986 

3400 880.047 2121.408 1420.950 2381.558 396.814 2395.412 −36.800 

3500 881.451 2146.939 1441.329 2469.634 395.763 2454.163 −36.626 

3600 882.747 2171.788 1461.276 2557.844 394.455 2513.021 −36.462 

3700 883.946 2195.991 1480.808 2646.180 392.862 2571.935 −36.308 

3800 885.057 2219.580 1499.940 2734.631 390.962 2630.844 −36.163 

3900 886.088 2242.583 1518.688 2823.188 388.790 2689.763 −36.025 

4000 887.046 2265.029 1537.067 2911.846 386.331 2748.860 −35.896 

4100 887.939 2286.943 1555.091 3000.595 383.556 2807.958 −35.773 

4200 888.771 2308.351 1572.772 3089.431 380.488 2867.120 −35.657 

4300 889.549 2329.273 1590.123 3178.348 377.115 2926.283 −35.547 

4400 890.277 2349.732 1607.155 3267.340 373.444 2985.606 −35.443 

4500 890.959 2369.747 1623.880 3356.402 369.488 3045.064 −35.345 

4600 891.598 2389.336 1640.308 3445.530 365.204 3104.618 −35.253 

4700 892.199 2408.517 1656.449 3534.720 360.602 3164.173 −35.165 

4800 892.763 2427.307 1672.314 3623.968 355.723 3223.919 −35.083 

4900 893.295 2445.721 1687.910 3713.272 350.504 3283.655 −35.003 

5000 893.796 2463.773 1703.248 3802.626 345.025 3343.660 −34.930 

311
 
3.148. 1H-Cyclopenta[rst]pentaphene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-59-6 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.34 Å 

9.597 Å 

4.178 Å 

1.599 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

0.0225

1.2011

0.7051

-0.7235

-1.1825

4.6057

5.3963

4.8087

3.2433

2.6011

3.3881

2.8132

1.4369

1.5984

0.6383

-0.6579

-0.6377

0.6719

2.1378

0.9611

-0.2714

2.0523

0.7826

-0.4077

-1.7084

-1.8546

-0.0027

-0.0014

0.0017

0.0021

-0.0005

-0.0050

-0.0043

-0.0027

-0.0045

-0.0026

-0.0014

0.0008

0.0029

C

C

C

C

C

C

C

C

C

C

H

H

H

0.6359

-0.7225

-1.4888

-2.8604

-2.5779

-3.3983

-4.8145

-5.3670

-4.5434

-3.1839

0.0315

0.0322

5.1045

-3.0695

-3.0503

-1.8133

-1.6282

0.8557

-0.3118

-0.1352

1.1134

2.2672

2.1431

2.2520

2.2552

3.1124

0.0048

0.0054

0.0040

0.0030

-0.0002

0.0016

0.0015

0.0006

-0.0008

-0.0015

-0.8935

0.8857

-0.0061

H

H

H

H

H

H

H

H

H

H

H

6.4871

5.4224

2.6175

3.4693

1.1767

-1.2899

-3.5410

-5.4537

-6.4545

-5.0143

-2.5328

1.0573

-1.1798

2.9517

-2.5862

-4.0225

-3.9877

-2.4872

-1.0259

1.2404

3.2556

3.0244

-0.0058

-0.0030

-0.0047

0.0002

0.0067

0.0076

0.0031

0.0017

0.0001

-0.0014

-0.0023

312
 
Table 3.148: Table of thermodynamic data as a function of temperature for 1HCyclopenta[rst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.133 401.121 401.121 ∞

100 93.855 321.871 694.556 −37.268 424.922 465.433 −243.112 

200 186.369 413.794 531.189 −23.479 412.356 510.951 −133.444 

250 240.086 461.106 512.417 −12.828 406.427 536.286 −112.048 

298.15 292.638 507.895 507.895 0.000 401.121 561.790 −98.421 

300 294.636 509.711 507.900 0.543 400.926 562.786 −97.988 

350 347.250 559.119 511.682 16.603 396.009 590.162 −88.075 

400 396.158 608.728 520.713 35.206 391.717 618.191 −80.726 

450 440.547 657.998 533.235 56.143 387.984 646.728 −75.069 

500 480.294 706.511 548.145 79.183 384.736 675.673 −70.586 

600 547.107 800.223 582.417 130.684 379.440 734.384 −63.933 

700 600.112 888.694 619.916 188.145 375.555 793.873 −59.238 

800 642.740 971.710 658.758 250.362 372.918 853.817 −55.747 

900 677.555 1049.491 697.899 316.433 371.367 914.021 −53.047 

1000 706.359 1122.416 736.743 385.673 370.749 974.357 −50.894 

1100 730.437 1190.902 774.949 457.548 370.889 1034.724 −49.134 

1200 750.729 1255.352 812.324 531.634 371.657 1095.035 −47.665 

1300 767.951 1316.141 848.763 607.591 372.890 1155.272 −46.418 

1400 782.657 1373.605 884.219 685.141 374.471 1215.404 −45.346 

1500 795.285 1428.044 918.675 764.054 376.326 1275.414 −44.413 

1600 806.186 1479.727 952.139 844.140 378.341 1335.286 −43.592 

1700 815.644 1528.892 984.632 925.243 380.449 1395.009 −42.863 

1800 823.890 1575.752 1016.180 1007.229 382.586 1454.661 −42.212 

1900 831.111 1620.495 1046.818 1089.987 384.723 1514.149 −41.626 

2000 837.464 1663.290 1076.579 1173.422 386.812 1573.549 −41.096 

2100 843.076 1704.289 1105.501 1257.455 388.785 1632.834 −40.614 

2200 848.054 1743.626 1133.619 1342.016 390.643 1692.030 −40.173 

2300 852.486 1781.423 1160.968 1427.047 392.378 1751.144 −39.769 

2400 856.447 1817.790 1187.583 1512.498 393.931 1810.145 −39.396 

2500 859.998 1852.825 1213.496 1598.323 395.312 1869.181 −39.054 

2600 863.194 1886.618 1238.739 1684.485 396.488 1928.067 −38.735 

2700 866.078 1919.250 1263.342 1770.951 397.464 1986.972 −38.439 

2800 868.689 1950.796 1287.334 1857.692 398.217 2045.864 −38.165 

2900 871.059 1981.321 1310.741 1944.681 398.723 2104.688 −37.909 

3000 873.217 2010.888 1333.589 2031.897 399.017 2163.520 −37.669 

3100 875.186 2039.553 1355.902 2119.318 399.035 2222.283 −37.444 

3200 876.988 2067.368 1377.703 2206.928 398.811 2281.110 −37.235 

3300 878.640 2094.380 1399.013 2294.711 398.329 2339.982 −37.038 

3400 880.159 2120.633 1419.853 2382.652 397.567 2398.800 −36.852 

3500 881.557 2146.167 1440.242 2470.738 396.528 2457.628 −36.677 

3600 882.849 2171.020 1460.198 2558.960 395.230 2516.563 −36.514 

3700 884.043 2195.225 1479.738 2647.305 393.647 2575.554 −36.360 

3800 885.149 2218.816 1498.878 2735.765 391.757 2634.539 −36.214 

3900 886.176 2241.822 1517.634 2824.332 389.593 2693.535 −36.075 

4000 887.130 2264.270 1536.021 2912.998 387.143 2752.707 −35.946 

4100 888.019 2286.187 1554.051 3001.756 384.376 2811.881 −35.823 

4200 888.849 2307.596 1571.739 3090.600 381.316 2871.119 −35.707 

4300 889.623 2328.520 1589.096 3179.524 377.950 2930.357 −35.596 

4400 890.348 2348.980 1606.134 3268.523 374.287 2989.755 −35.492 

4500 891.027 2368.997 1622.865 3357.592 370.338 3049.288 −35.394 

4600 891.663 2388.588 1639.299 3446.727 366.060 3108.918 −35.302 

4700 892.261 2407.770 1655.446 3535.923 361.465 3168.547 −35.214 

4800 892.824 2426.561 1671.316 3625.178 356.592 3228.367 −35.131 

4900 893.353 2444.976 1686.918 3714.487 351.379 3288.178 −35.052 

5000 893.852 2463.030 1702.260 3803.847 345.906 3348.258 −34.978 

313
 
3.149. 1H-Indeno[2,1,7-qra]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-63-2 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.54 Å 

9.274 Å 

4.179 Å 

1.675 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-1.2520

-0.5179

-1.4512

-2.7730

-2.7171

5.5902

5.8900

4.8923

4.3021

3.2181

3.5165

2.4837

1.8928

1.9935

0.6614

-0.3558

0.1817

1.5891

1.3058

-0.0903

-1.0115

1.7359

0.7942

-0.5993

-1.5306

1.2141

0.0026

0.0020

0.0012

0.0001

0.0010

0.0004

-0.0018

-0.0026

0.0021

0.0016

-0.0009

-0.0016

0.0032

C

C

C

C

C

C

C

C

C

C

H

H

H

0.8472

1.1373

0.1078

-1.2171

-2.4150

-3.6686

-3.9079

-5.1240

-5.1087

-3.9249

-0.9949

-0.9973

6.4206

0.2803

-1.1261

-2.1228

-1.7469

-2.5718

-2.0442

-0.6115

0.0960

1.4862

2.2546

2.5973

2.5959

2.0193

0.0016

-0.0001

-0.0001

0.0006

-0.0003

-0.0021

-0.0017

-0.0029

-0.0019

0.0001

-0.8864

0.8929

0.0005

H

H

H

H

H

H

H

H

H

H

H

6.9402

5.1131

4.0615

2.7228

1.6524

0.3925

-2.2718

-4.5466

-6.0738

-6.0656

-3.9790

-0.3998

-2.0850

2.8049

-2.6018

2.2843

-3.1810

-3.6581

-2.6996

-0.4483

2.0202

3.3471

-0.0029

-0.0042

0.0036

-0.0033

0.0061

-0.0015

0.0012

-0.0039

-0.0040

-0.0024

-0.0001

314
 
Table 3.149: Table of thermodynamic data as a function of temperature for 1H-Indeno[2,1,7­

qra]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.941 413.206 413.206 ∞

100 92.794 327.028 698.274 −37.125 437.151 477.146 −249.230 

200 185.624 418.244 535.420 −23.435 424.484 522.189 −136.379 

250 239.661 465.425 516.677 −12.813 418.526 547.305 −114.351 

298.15 292.435 512.159 512.159 0.000 413.206 572.603 −100.316 

300 294.439 513.975 512.165 0.543 413.010 573.591 −99.869 

350 347.192 563.364 515.945 16.597 408.088 600.755 −89.656 

400 396.179 612.971 524.974 35.199 403.795 628.571 −82.081 

450 440.612 662.245 537.494 56.138 400.063 656.896 −76.249 

500 480.382 710.767 552.403 79.182 396.819 685.628 −71.626 

600 547.212 804.497 586.676 130.693 391.533 743.914 −64.762 

700 600.218 892.984 624.179 188.164 387.659 802.974 −59.917 

800 642.842 976.014 663.025 250.392 385.033 862.488 −56.314 

900 677.651 1053.807 702.170 316.473 383.491 922.261 −53.526 

1000 706.450 1126.741 741.019 385.722 382.883 982.165 −51.302 

1100 730.522 1195.236 779.230 457.606 383.032 1042.100 −49.484 

1200 750.809 1259.694 816.610 531.701 383.808 1101.977 −47.967 

1300 768.025 1320.489 853.054 607.665 385.048 1161.779 −46.680 

1400 782.725 1377.958 888.513 685.222 386.637 1221.476 −45.573 

1500 795.348 1432.401 922.974 764.141 388.498 1281.050 −44.609 

1600 806.245 1484.088 956.442 844.234 390.519 1340.487 −43.761 

1700 815.699 1533.257 988.938 925.342 392.633 1399.773 −43.009 

1800 823.940 1580.120 1020.490 1007.333 394.776 1458.989 −42.338 

1900 831.159 1624.865 1051.131 1090.096 396.917 1518.040 −41.733 

2000 837.508 1667.663 1080.895 1173.536 399.010 1577.002 −41.186 

2100 843.117 1708.664 1109.819 1257.573 400.988 1635.850 −40.689 

2200 848.092 1748.003 1137.940 1342.139 402.850 1694.609 −40.234 

2300 852.522 1785.801 1165.291 1427.173 404.589 1753.285 −39.818 

2400 856.480 1822.170 1191.908 1512.627 406.145 1811.848 −39.433 

2500 860.029 1857.206 1217.824 1598.456 407.529 1870.446 −39.080 

2600 863.223 1891.000 1243.069 1684.621 408.708 1928.894 −38.751 

2700 866.105 1923.634 1267.674 1771.090 409.687 1987.360 −38.447 

2800 868.715 1955.180 1291.668 1857.833 410.443 2045.815 −38.164 

2900 871.083 1985.706 1315.077 1944.825 410.951 2104.200 −37.900 

3000 873.240 2015.274 1337.927 2032.043 411.248 2162.594 −37.653 

3100 875.208 2043.940 1360.241 2119.467 411.268 2220.917 −37.421 

3200 877.008 2071.756 1382.044 2207.079 411.046 2279.306 −37.205 

3300 878.659 2098.768 1403.355 2294.863 410.566 2337.739 −37.003 

3400 880.177 2125.022 1424.196 2382.806 409.806 2396.118 −36.811 

3500 881.575 2150.556 1444.586 2470.895 408.769 2454.507 −36.631 

3600 882.865 2175.409 1464.543 2559.118 407.473 2513.003 −36.462 

3700 884.059 2199.615 1484.084 2647.465 405.892 2571.556 −36.303 

3800 885.164 2223.207 1503.226 2735.926 404.003 2630.101 −36.153 

3900 886.190 2246.213 1521.983 2824.495 401.841 2688.658 −36.010 

4000 887.144 2268.661 1540.371 2913.162 399.392 2747.392 −35.877 

4100 888.033 2290.578 1558.402 3001.921 396.627 2806.126 −35.750 

4200 888.861 2311.988 1576.091 3090.767 393.568 2864.925 −35.630 

4300 889.635 2332.912 1593.449 3179.692 390.203 2923.724 −35.515 

4400 890.359 2353.373 1610.488 3268.692 386.541 2982.683 −35.408 

4500 891.038 2373.389 1627.220 3357.762 382.593 3041.777 −35.307 

4600 891.674 2392.980 1643.655 3446.898 378.316 3100.967 −35.212 

4700 892.272 2412.163 1659.803 3536.096 373.722 3160.157 −35.120 

4800 892.834 2430.955 1675.673 3625.351 368.850 3219.538 −35.035 

4900 893.363 2449.370 1691.276 3714.661 363.638 3278.909 −34.953 

5000 893.861 2467.423 1706.619 3804.023 358.166 3338.550 −34.877 

315
 
3.150. 1H-Dibenz[bc,j]aceanthrylene
 

Other names: 1H-Acenaphtho[1,8-ab]phenanthrene 

1'

,9-Methylene-1,2,5,6-dibenzanthracene 

Formula: C23H14 

Mass: 290.357 g/mol 

CAS Number: 201-42-3 

Point Group: Cs 

Length: 15.38 Å 

Width: 8.968 Å 

Breadth: 4.178 Å 

L/B Ratio: 1.715 

Cartesian coordinates:

C -1.6664 2.1390 0.0074 C 0.7642 0.9781 0.0010 H 6.7486 -0.4490 0.0044

C -0.6278 1.0273 0.0009 C 1.3937 -0.3067 -0.0018 H 5.4509 -2.5675 0.0008

C -1.3027 -0.1985 -0.0023 C 0.6555 -1.5032 -0.0048 H 2.9661 -2.5145 -0.0029

C -2.7081 0.0108 -0.0011 C -0.7425 -1.4738 -0.0049 H 1.0331 3.1362 0.0046

C -2.9916 1.3939 0.0038 C -1.6914 -2.5671 -0.0070 H 3.5182 3.0254 0.0023

C 4.9965 0.7973 0.0030 C -3.0406 -2.3608 -0.0066 H 1.1892 -2.4658 -0.0073

C 5.6544 -0.4137 0.0029 C -3.6172 -1.0337 -0.0033 H -1.2878 -3.5856 -0.0095

C 4.9218 -1.6089 0.0008 C -4.9716 -0.6359 -0.0010 H -3.7306 -3.2117 -0.0098

C 3.5442 -1.5778 -0.0012 C -5.2881 0.7139 0.0025 H -5.7621 -1.3932 -0.0026

C 3.5880 0.8438 0.0011 C -4.3208 1.7477 0.0045 H -6.3445 1.0053 0.0040

C 2.8478 -0.3518 -0.0010 H -1.5644 2.7929 -0.8770 H -4.6388 2.7943 0.0082

C 1.5607 2.1754 0.0030 H -1.5638 2.7796 0.9015

C 2.9096 2.1138 0.0023 H 5.5631 1.7355 0.0046

316
 
Table 3.150: Table of thermodynamic data as a function of temperature for 1HDibenz[bc,j]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.944 391.193 391.193 ∞

100 93.125 328.092 698.786 −37.069 415.192 455.081 −237.705 

200 185.280 419.306 536.227 −23.384 402.521 500.014 −130.588 

250 239.123 466.388 517.526 −12.785 396.541 525.080 −109.707 

298.15 291.802 513.018 513.018 0.000 391.193 550.334 −96.414 

300 293.805 514.829 513.024 0.542 390.995 551.320 −95.991 

350 346.537 564.118 516.796 16.563 386.040 578.443 −86.326 

400 395.546 613.639 525.807 35.133 381.715 606.224 −79.163 

450 440.019 662.841 538.305 56.041 377.953 634.518 −73.651 

500 479.833 711.303 553.189 79.057 374.680 663.222 −69.285 

600 546.739 804.940 587.412 130.517 369.343 721.458 −62.807 

700 599.799 893.359 624.868 187.944 365.425 780.478 −58.239 

800 642.460 976.335 663.671 250.131 362.759 839.958 −54.842 

900 677.296 1054.084 702.778 316.176 361.180 899.700 −52.216 

1000 706.118 1126.983 741.592 385.390 360.538 959.578 −50.122 

1100 730.210 1195.446 779.772 457.242 360.654 1019.491 −48.411 

1200 750.516 1259.878 817.122 531.306 361.400 1079.348 −46.982 

1300 767.751 1320.650 853.540 607.243 362.613 1139.133 −45.770 

1400 782.470 1378.100 888.976 684.773 364.175 1198.815 −44.727 

1500 795.110 1432.526 923.414 763.668 366.011 1258.376 −43.820 

1600 806.022 1484.198 956.862 843.737 368.009 1317.801 −43.021 

1700 815.491 1533.354 989.340 924.824 370.102 1377.077 −42.312 

1800 823.747 1580.205 1020.874 1006.795 372.224 1436.283 −41.679 

1900 830.978 1624.941 1051.499 1089.539 374.347 1495.327 −41.109 

2000 837.340 1667.729 1081.249 1172.962 376.423 1554.282 −40.593 

2100 842.960 1708.722 1110.159 1256.983 378.384 1613.123 −40.123 

2200 847.945 1748.054 1138.266 1341.533 380.230 1671.877 −39.695 

2300 852.384 1785.846 1165.606 1426.553 381.955 1730.547 −39.301 

2400 856.351 1822.209 1192.212 1511.994 383.498 1789.106 −38.938 

2500 859.908 1857.240 1218.116 1597.810 384.870 1847.701 −38.605 

2600 863.109 1891.030 1243.352 1683.964 386.037 1906.145 −38.294 

2700 865.998 1923.659 1267.948 1770.421 387.005 1964.609 −38.007 

2800 868.614 1955.201 1291.932 1857.154 387.751 2023.061 −37.740 

2900 870.988 1985.724 1315.333 1944.136 388.249 2081.445 −37.490 

3000 873.150 2015.289 1338.174 2031.345 388.536 2139.837 −37.257 

3100 875.123 2043.952 1360.481 2118.760 388.547 2198.159 −37.038 

3200 876.928 2071.765 1382.277 2206.364 388.317 2256.547 −36.834 

3300 878.583 2098.775 1403.581 2294.140 387.830 2314.979 −36.642 

3400 880.105 2125.027 1424.416 2382.076 387.062 2373.357 −36.461 

3500 881.506 2150.559 1444.800 2470.157 386.018 2431.746 −36.291 

3600 882.800 2175.410 1464.751 2558.373 384.715 2490.242 −36.132 

3700 883.996 2199.615 1484.287 2646.714 383.128 2548.794 −35.982 

3800 885.105 2223.204 1503.423 2735.170 381.232 2607.340 −35.840 

3900 886.133 2246.209 1522.175 2823.732 379.065 2665.897 −35.705 

4000 887.090 2268.656 1540.557 2912.394 376.610 2724.631 −35.579 

4100 887.981 2290.572 1558.584 3001.148 373.840 2783.366 −35.460 

4200 888.812 2311.980 1576.268 3089.988 370.776 2842.166 −35.347 

4300 889.588 2332.903 1593.622 3178.908 367.406 2900.965 −35.239 

4400 890.314 2353.363 1610.657 3267.904 363.740 2959.925 −35.138 

4500 890.994 2373.378 1627.385 3356.970 359.787 3019.020 −35.043 

4600 891.632 2392.968 1643.816 3446.101 355.506 3078.211 −34.953 

4700 892.231 2412.151 1659.960 3535.295 350.907 3137.403 −34.868 

4800 892.795 2430.941 1675.827 3624.546 346.032 3196.785 −34.787 

4900 893.325 2449.355 1691.426 3713.853 340.816 3256.158 −34.710 

5000 893.825 2467.408 1706.766 3803.210 335.340 3315.800 −34.639 

317
 
3.151. 5H-Benzo[b]cyclopenta[def]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-54-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.77 Å 

8.983 Å 

4.178 Å 

1.756 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

0.6692

0.7844

-0.6221

-1.5150

-0.7042

5.4143

5.5726

4.4733

4.1568

3.0099

3.1629

2.0393

1.6832

0.0279

1.4521

2.0270

0.7975

-0.3373

-0.6170

0.7816

1.6048

-1.1689

-0.3436

1.0673

1.9728

-0.8973

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

H

-0.0443

1.2713

-1.1142

-2.4929

-3.3660

-2.8981

-3.8416

-5.1789

-5.6537

-4.7814

-0.8038

-0.8038

6.3015

-2.6484

-2.2811

-1.6762

-1.8762

-0.7663

0.5866

1.6580

1.4017

0.0613

-0.9846

2.6572

2.6572

-1.2584

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

-0.8892

0.8892

-0.0000

H

H

H

H

H

H

H

H

H

H

H

6.5818

4.5998

4.0197

2.2251

-0.3226

2.0611

-2.9055

-3.4587

-5.9065

-6.7346

-5.1492

1.2065

2.6938

-2.2578

3.0519

-3.7080

-3.0429

-2.8915

2.6847

2.2198

-0.1137

-2.0173

-0.0000

-0.0000

-0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

-0.0000

-0.0000

318
 
Table 3.151: Table of thermodynamic data as a function of temperature for 5HBenzo[b]cyclopenta[def]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.233 391.270 391.270 ∞

100 94.398 329.481 702.420 −37.294 415.045 454.795 −237.556 

200 186.429 421.598 538.994 −23.479 402.504 499.538 −130.463 

250 240.079 468.914 520.223 −12.827 396.576 524.483 −109.582 

298.15 292.620 515.701 515.701 0.000 391.270 549.611 −96.288 

300 294.619 517.517 515.706 0.543 391.074 550.592 −95.865 

350 347.247 566.923 519.488 16.602 386.157 577.578 −86.197 

400 396.175 616.533 528.519 35.206 381.865 605.217 −79.032 

450 440.584 665.806 541.041 56.144 378.133 633.364 −73.517 

500 480.344 714.324 555.951 79.186 374.887 661.918 −69.149 

600 547.168 808.047 590.225 130.693 369.597 719.848 −62.667 

700 600.168 896.527 627.727 188.160 365.718 778.553 −58.095 

800 642.787 979.549 666.572 250.382 363.087 837.714 −54.696 

900 677.589 1057.335 705.716 316.457 361.539 897.134 −52.067 

1000 706.383 1130.263 744.563 385.700 360.925 956.685 −49.971 

1100 730.452 1198.750 782.772 457.577 361.067 1016.268 −48.258 

1200 750.738 1263.202 820.149 531.665 361.835 1075.794 −46.827 

1300 767.955 1323.992 856.590 607.622 363.069 1135.246 −45.614 

1400 782.657 1381.456 892.047 685.172 364.651 1194.592 −44.570 

1500 795.282 1435.895 926.505 764.084 366.505 1253.817 −43.661 

1600 806.181 1487.577 959.971 844.171 368.519 1312.904 −42.861 

1700 815.637 1536.742 992.464 925.273 370.627 1371.842 −42.151 

1800 823.882 1583.601 1024.014 1007.258 372.764 1430.709 −41.517 

1900 831.103 1628.344 1054.652 1090.015 374.900 1489.413 −40.946 

2000 837.456 1671.139 1084.414 1173.450 376.987 1548.027 −40.429 

2100 843.068 1712.137 1113.337 1257.481 378.960 1606.527 −39.959 

2200 848.045 1751.474 1141.455 1342.042 380.817 1664.939 −39.530 

2300 852.477 1789.271 1168.804 1427.072 382.551 1723.268 −39.136 

2400 856.438 1825.637 1195.420 1512.522 384.103 1781.484 −38.772 

2500 859.990 1860.672 1221.333 1598.346 385.483 1839.736 −38.438 

2600 863.186 1894.465 1246.577 1684.508 386.659 1897.837 −38.127 

2700 866.070 1927.097 1271.181 1770.973 387.634 1955.957 −37.839 

2800 868.681 1958.641 1295.173 1857.713 388.386 2014.065 −37.572 

2900 871.052 1989.167 1318.580 1944.701 388.891 2072.104 −37.322 

3000 873.210 2018.734 1341.428 2031.916 389.185 2130.152 −37.088 

3100 875.179 2047.398 1363.741 2119.337 389.202 2188.130 −36.869 

3200 876.981 2075.213 1385.542 2206.946 388.977 2246.173 −36.664 

3300 878.634 2102.225 1406.853 2294.728 388.495 2304.260 −36.473 

3400 880.153 2128.478 1427.693 2382.669 387.732 2362.293 −36.291 

3500 881.552 2154.012 1448.082 2470.755 386.692 2420.337 −36.121 

3600 882.843 2178.864 1468.038 2558.975 385.394 2478.488 −35.961 

3700 884.037 2203.070 1487.578 2647.320 383.811 2536.695 −35.811 

3800 885.144 2226.660 1506.718 2735.780 381.920 2594.895 −35.669 

3900 886.171 2249.666 1525.474 2824.346 379.756 2653.106 −35.534 

4000 887.126 2272.114 1543.861 2913.012 377.305 2711.495 −35.408 

4100 888.015 2294.030 1561.891 3001.769 374.538 2769.884 −35.288 

4200 888.844 2315.439 1579.579 3090.613 371.477 2828.338 −35.175 

4300 889.619 2336.363 1596.936 3179.536 368.111 2886.791 −35.067 

4400 890.344 2356.824 1613.975 3268.535 364.447 2945.405 −34.966 

4500 891.023 2376.840 1630.706 3357.603 360.498 3004.154 −34.871 

4600 891.659 2396.431 1647.140 3446.738 356.219 3062.999 −34.781 

4700 892.258 2415.613 1663.287 3535.934 351.624 3121.844 −34.695 

4800 892.820 2434.404 1679.157 3625.188 346.751 3180.880 −34.614 

4900 893.350 2452.819 1694.759 3714.497 341.538 3239.906 −34.537 

5000 893.849 2470.872 1710.101 3803.857 336.064 3299.202 −34.466 

319
 
3.152. 1H-Cyclopenta[pqr]picene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-60-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.57 Å 

8.741 Å 

4.178 Å 

1.781 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-1.9045

-0.7513

-1.3055

-2.7179

-3.1437

4.8713

5.6420

5.0234

3.5000

2.8346

3.6112

2.9719

1.6182

2.3890

1.3983

0.0873

0.1580

1.5088

1.6994

0.5218

-0.7041

1.6297

0.3798

-0.7944

-2.0747

-2.1661

-0.0052

-0.0032

-0.0060

-0.0044

-0.0011

0.0064

0.0063

0.0036

0.0040

0.0013

0.0011

-0.0017

-0.0042

C

C

C

C

C

C

C

C

C

C

H

H

H

1.3926

0.8030

0.6074

-0.6253

-1.4452

-2.8144

-3.5173

-4.9098

-5.3590

-4.4980

-1.8761

-1.8731

5.3754

0.2871

-0.9928

1.4924

-1.1108

-2.2932

-2.2301

-0.9742

-0.7125

0.5941

1.7245

3.0380

3.0478

2.6713

-0.0012

-0.0039

-0.0003

-0.0057

-0.0051

-0.0029

-0.0013

0.0054

0.0093

0.0066

-0.8986

0.8806

0.0085

H

H

H

H

H

H

H

H

H

H

H

6.7344

5.6151

2.8948

3.5986

1.1077

1.1262

-0.9280

-3.4088

-5.6176

-6.4388

-4.9236

0.5933

-1.6267

2.5488

-2.9738

-3.1392

2.4617

-3.2621

-3.1502

-1.5476

0.7809

2.7321

0.0083

0.0035

0.0040

-0.0018

-0.0063

0.0027

-0.0061

-0.0022

0.0076

0.0150

0.0110

320
 
Table 3.152: Table of thermodynamic data as a function of temperature for 1HCyclopenta[pqr]picene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.995 383.696 383.696 ∞

100 93.565 329.453 700.165 −37.071 407.694 447.447 −233.717 

200 185.237 420.817 537.653 −23.367 395.042 492.232 −128.555 

250 238.937 467.873 518.967 −12.774 389.055 517.223 −108.066 

298.15 291.538 514.463 514.463 0.000 383.696 542.406 −95.025 

300 293.539 516.272 514.468 0.541 383.498 543.390 −94.611 

350 346.232 565.517 518.237 16.548 378.529 570.442 −85.132 

400 395.225 614.996 527.240 35.102 374.188 598.154 −78.109 

450 439.697 664.160 539.727 55.995 370.410 626.381 −72.707 

500 479.516 712.588 554.600 78.994 367.121 655.020 −68.428 

600 546.440 806.169 588.797 130.423 361.753 713.131 −62.082 

700 599.517 894.543 626.227 187.821 357.806 772.030 −57.608 

800 642.194 977.483 665.006 249.981 355.112 831.393 −54.283 

900 677.045 1055.201 704.090 316.000 353.508 891.023 −51.713 

1000 705.881 1128.074 742.884 385.190 352.841 950.790 −49.663 

1100 729.987 1196.516 781.044 457.019 352.935 1010.594 −47.988 

1200 750.308 1260.929 818.377 531.062 353.659 1070.346 −46.590 

1300 767.556 1321.685 854.779 606.978 354.851 1130.027 −45.404 

1400 782.288 1379.120 890.199 684.489 356.394 1189.606 −44.384 

1500 794.940 1433.535 924.624 763.366 358.213 1249.065 −43.495 

1600 805.864 1485.196 958.059 843.420 360.195 1308.390 −42.714 

1700 815.344 1534.342 990.524 924.491 362.272 1367.566 −42.019 

1800 823.610 1581.186 1022.048 1006.448 364.380 1426.674 −41.400 

1900 830.851 1625.914 1052.662 1089.179 366.490 1485.620 −40.842 

2000 837.221 1668.697 1082.402 1172.589 368.553 1544.478 −40.337 

2100 842.849 1709.684 1111.303 1256.599 370.503 1603.223 −39.877 

2200 847.842 1749.010 1139.402 1341.138 372.339 1661.881 −39.457 

2300 852.287 1786.798 1166.734 1426.149 374.054 1720.456 −39.072 

2400 856.260 1823.157 1193.332 1511.580 375.588 1778.920 −38.716 

2500 859.823 1858.185 1219.230 1597.387 376.950 1837.420 −38.390 

2600 863.029 1891.971 1244.459 1683.532 378.109 1895.770 −38.086 

2700 865.923 1924.597 1269.048 1769.982 379.069 1954.140 −37.804 

2800 868.543 1956.137 1293.027 1856.708 379.808 2012.499 −37.543 

2900 870.921 1986.658 1316.422 1943.683 380.299 2070.788 −37.298 

3000 873.087 2016.220 1339.259 2030.885 380.580 2129.087 −37.070 

3100 875.063 2044.881 1361.561 2118.294 380.585 2187.317 −36.855 

3200 876.871 2072.692 1383.351 2205.892 380.349 2245.612 −36.655 

3300 878.530 2099.701 1404.651 2293.663 379.856 2303.951 −36.468 

3400 880.054 2125.951 1425.482 2381.593 379.083 2362.237 −36.291 

3500 881.458 2151.482 1445.862 2469.670 378.034 2420.534 −36.124 

3600 882.754 2176.332 1465.809 2557.881 376.726 2478.937 −35.968 

3700 883.953 2200.535 1485.341 2646.218 375.134 2537.397 −35.821 

3800 885.063 2224.123 1504.473 2734.669 373.235 2595.851 −35.682 

3900 886.094 2247.126 1523.222 2823.227 371.063 2654.317 −35.550 

4000 887.052 2269.573 1541.601 2911.885 368.605 2712.959 −35.427 

4100 887.944 2291.487 1559.625 3000.636 365.831 2771.602 −35.310 

4200 888.777 2312.895 1577.306 3089.472 362.763 2830.310 −35.199 

4300 889.555 2333.817 1594.657 3178.389 359.390 2889.018 −35.094 

4400 890.282 2354.276 1611.690 3267.381 355.720 2947.887 −34.995 

4500 890.963 2374.291 1628.415 3356.444 351.765 3006.891 −34.902 

4600 891.603 2393.881 1644.843 3445.573 347.481 3065.991 −34.815 

4700 892.203 2413.062 1660.985 3534.763 342.879 3125.091 −34.731 

4800 892.768 2431.852 1676.849 3624.012 338.001 3184.382 −34.652 

4900 893.299 2450.266 1692.446 3713.316 332.783 3243.663 −34.577 

5000 893.800 2468.318 1707.784 3802.671 327.304 3303.215 −34.508 

321
 
3.153. 4H-Benzo[b]cyclopenta[mno]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

87308-55-2 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.96 Å 

8.841 Å 

4.178 Å 

1.805 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-1.4537

-1.2824

-2.6654

-3.6122

-2.8289

5.6770

5.8889

4.8310

4.4123

3.2823

3.4928

2.3882

1.9696

0.1939

1.6222

2.2516

1.0644

-0.1190

-0.9966

0.4086

1.2683

-1.5056

-0.6319

0.7678

1.6366

-1.1328

-0.0000

-0.0000

-0.0000

-0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

0.0000

0.0000

-0.0000

C

C

C

C

C

C

C

C

C

C

H

H

H

0.8809

1.0879

-0.0169

-0.4799

-2.2823

-0.9435

-3.2931

-4.9716

-5.4941

-4.7076

-2.8182

-2.8182

6.5470

-0.2746

1.1469

2.0945

-0.7742

-2.4425

-2.1297

-1.4266

0.9034

-0.4210

-1.5533

2.8891

2.8891

-1.6612

0.0000

0.0000

0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

-0.8892

0.8892

-0.0000

H

H

H

H

H

H

H

H

H

H

H

6.9164

4.9855

4.2389

2.5646

1.8038

0.2108

-2.6026

-0.1916

-5.6560

-6.5842

-5.1594

0.7869

2.3532

-2.5876

2.7199

-2.2189

3.1656

-3.4900

-2.9289

1.7565

-0.5335

-2.5504

0.0000

0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

322
 
Table 3.153: Table of thermodynamic data as a function of temperature for 4HBenzo[b]cyclopenta[mno]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.050 390.771 390.771 ∞

100 93.429 329.822 701.083 −37.126 414.713 454.430 −237.365 

200 185.540 421.215 538.292 −23.415 402.068 499.179 −130.370 

250 239.443 468.361 519.566 −12.801 396.102 524.148 −109.512 

298.15 292.169 515.052 515.052 0.000 390.771 549.305 −96.234 

300 294.173 516.865 515.058 0.542 390.574 550.288 −95.812 

350 346.925 566.213 518.834 16.583 385.638 577.308 −86.157 

400 395.930 615.785 527.856 35.172 381.332 604.983 −79.001 

450 440.387 665.032 540.367 56.099 377.589 633.168 −73.495 

500 480.180 713.531 555.266 79.133 374.334 661.761 −69.132 

600 547.046 807.228 589.519 130.625 369.030 719.772 −62.660 

700 600.076 895.692 627.004 188.081 365.141 778.560 −58.096 

800 642.717 978.704 665.835 250.295 362.501 837.805 −54.702 

900 677.538 1056.482 704.966 316.365 360.947 897.309 −52.077 

1000 706.346 1129.405 743.802 385.603 360.328 956.946 −49.985 

1100 730.426 1197.890 782.002 457.477 360.467 1016.615 −48.274 

1200 750.721 1262.340 819.372 531.562 361.234 1076.227 −46.846 

1300 767.944 1323.128 855.806 607.519 362.466 1135.765 −45.635 

1400 782.651 1380.591 891.258 685.067 364.047 1195.198 −44.592 

1500 795.279 1435.030 925.711 763.979 365.901 1254.510 −43.685 

1600 806.181 1486.713 959.172 844.066 367.915 1313.683 −42.886 

1700 815.640 1535.878 991.662 925.168 370.023 1372.707 −42.177 

1800 823.886 1582.737 1023.208 1007.153 372.160 1431.661 −41.545 

1900 831.108 1627.480 1053.843 1089.911 374.296 1490.451 −40.975 

2000 837.461 1670.275 1083.602 1173.346 376.384 1549.152 −40.459 

2100 843.073 1711.274 1112.522 1257.378 378.358 1607.738 −39.989 

2200 848.051 1750.611 1140.638 1341.939 380.215 1666.236 −39.561 

2300 852.484 1788.408 1167.986 1426.970 381.950 1724.651 −39.167 

2400 856.444 1824.774 1194.599 1512.420 383.503 1782.954 −38.804 

2500 859.996 1859.809 1220.511 1598.246 384.883 1841.292 −38.471 

2600 863.192 1893.602 1245.753 1684.408 386.059 1899.479 −38.160 

2700 866.076 1926.235 1270.355 1770.874 387.035 1957.686 −37.873 

2800 868.687 1957.780 1294.346 1857.614 387.788 2015.880 −37.606 

2900 871.057 1988.305 1317.752 1944.603 388.293 2074.005 −37.356 

3000 873.215 2017.872 1340.599 2031.818 388.588 2132.139 −37.123 

3100 875.184 2046.537 1362.912 2119.240 388.605 2190.203 −36.904 

3200 876.986 2074.352 1384.712 2206.850 388.381 2248.332 −36.700 

3300 878.639 2101.364 1406.021 2294.632 387.899 2306.506 −36.508 

3400 880.157 2127.617 1426.860 2382.573 387.137 2364.625 −36.327 

3500 881.556 2153.151 1447.248 2470.659 386.098 2422.755 −36.157 

3600 882.848 2178.004 1467.203 2558.880 384.800 2480.991 −35.998 

3700 884.042 2202.209 1486.743 2647.226 383.217 2539.284 −35.848 

3800 885.148 2225.800 1505.883 2735.686 381.326 2597.570 −35.705 

3900 886.175 2248.806 1524.638 2824.253 379.163 2655.868 −35.571 

4000 887.130 2271.254 1543.024 2912.918 376.713 2714.342 −35.445 

4100 888.019 2293.170 1561.054 3001.676 373.946 2772.818 −35.325 

4200 888.848 2314.579 1578.741 3090.520 370.886 2831.357 −35.212 

4300 889.622 2335.504 1596.098 3179.444 367.520 2889.897 −35.105 

4400 890.347 2355.964 1613.136 3268.443 363.857 2948.597 −35.004 

4500 891.026 2375.980 1629.867 3357.512 359.908 3007.431 −34.909 

4600 891.663 2395.571 1646.300 3446.647 355.629 3066.362 −34.819 

4700 892.261 2414.754 1662.447 3535.843 351.034 3125.294 −34.733 

4800 892.823 2433.545 1678.316 3625.098 346.161 3184.415 −34.653 

4900 893.353 2451.960 1693.918 3714.407 340.948 3243.527 −34.576 

5000 893.852 2470.013 1709.260 3803.767 335.475 3302.909 −34.505 

323
 
3.154. 6H-Cyclopenta[ghi]picene
 

Other names: 1,2,7,8-Dibenzo-4,5-phenanthrylenemethane 

Formula: C23H14 

Mass: 290.357 g/mol 

CAS Number: 195-90-4 

Point Group: C2v 

Length: 15.85 Å 

Width: 8.747 Å 

Breadth: 4.178 Å 

L/B Ratio: 1.812 

Cartesian coordinates:

C 0.6954 0.3782 -0.0000 C -0.6444 -2.0307 0.0000 H 6.7248 0.0934 0.0000

C 1.1596 1.7348 0.0000 C 0.7336 -2.0002 0.0000 H 5.1585 2.0133 0.0000

C -0.0585 2.6411 0.0000 C -1.4240 -0.8346 -0.0000 H 3.4040 -2.6510 0.0000

C -1.2352 1.6819 0.0000 C -2.5827 1.8216 0.0000 H 2.9437 2.9349 0.0000

C -0.7115 0.3471 -0.0000 C -2.8590 -0.6779 0.0000 H -1.1720 -2.9927 0.0000

C 5.1536 -1.3943 0.0000 C -3.4057 0.6301 0.0000 H 1.3040 -2.9375 0.0000

C 5.6433 -0.0781 0.0000 C -4.8112 0.7755 0.0000 H -3.0702 2.8020 0.0000

C 4.7723 0.9873 0.0000 C -5.6344 -0.3273 0.0000 H -5.2422 1.7835 0.0000

C 3.7973 -1.6265 0.0000 C -5.0870 -1.6205 0.0000 H -6.7224 -0.2037 0.0000

C 2.8862 -0.5508 0.0000 C -3.7218 -1.7927 0.0000 H -5.7540 -2.4888 0.0000

C 3.3746 0.7801 0.0000 H -0.0730 3.2967 -0.8892 H -3.2844 -2.7991 0.0000

C 2.4996 1.9340 0.0000 H -0.0730 3.2967 0.8892

C 1.4595 -0.7708 -0.0000 H 5.8582 -2.2323 0.0000

324
 
Table 3.154: Table of thermodynamic data as a function of temperature for 6HCyclopenta[ghi]picene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.185 372.040 372.040 ∞

100 94.431 324.245 696.461 −37.222 395.887 436.161 −227.822 

200 186.010 416.231 533.373 −23.428 383.324 481.432 −125.735 

250 239.548 463.440 514.642 −12.800 377.372 506.648 −105.856 

298.15 292.053 510.129 510.129 0.000 372.040 532.042 −93.210 

300 294.051 511.942 510.135 0.542 371.843 533.034 −92.807 

350 346.689 561.261 513.910 16.573 366.898 560.301 −83.619 

400 395.648 610.798 522.925 35.149 362.579 588.224 −76.813 

450 440.094 660.011 535.428 56.062 358.821 616.659 −71.578 

500 479.892 708.479 550.318 79.081 355.552 645.504 −67.434 

600 546.781 802.126 584.549 130.546 350.219 704.023 −61.289 

700 599.833 890.550 622.013 187.976 346.305 763.323 −56.959 

800 642.491 973.531 660.822 250.167 343.642 823.084 −53.741 

900 677.326 1051.283 699.934 316.215 342.066 883.107 −51.253 

1000 706.146 1124.185 738.753 385.432 341.427 943.265 −49.270 

1100 730.238 1192.651 776.936 457.287 341.546 1003.457 −47.649 

1200 750.544 1257.085 814.290 531.354 342.295 1063.594 −46.296 

1300 767.778 1317.860 850.711 607.293 343.510 1123.658 −45.148 

1400 782.496 1375.311 886.150 684.826 345.074 1183.618 −44.160 

1500 795.134 1429.740 920.591 763.723 346.914 1243.458 −43.300 

1600 806.046 1481.413 954.041 843.795 348.914 1303.161 −42.543 

1700 815.514 1530.570 986.521 924.884 351.009 1362.716 −41.870 

1800 823.768 1577.423 1018.057 1006.858 353.133 1422.201 −41.270 

1900 830.998 1622.159 1048.684 1089.604 355.258 1481.522 −40.729 

2000 837.359 1664.949 1078.435 1173.028 357.336 1540.755 −40.240 

2100 842.978 1705.943 1107.347 1257.051 359.299 1599.875 −39.794 

2200 847.962 1745.275 1135.456 1341.603 361.147 1658.906 −39.387 

2300 852.400 1783.069 1162.797 1426.625 362.874 1717.855 −39.013 

2400 856.366 1819.432 1189.404 1512.067 364.418 1776.692 −38.668 

2500 859.922 1854.464 1215.310 1597.884 365.791 1835.564 −38.351 

2600 863.123 1888.254 1240.546 1684.039 366.960 1894.286 −38.056 

2700 866.011 1920.884 1265.143 1770.499 367.929 1953.027 −37.783 

2800 868.626 1952.426 1289.129 1857.233 368.676 2011.757 −37.529 

2900 870.999 1982.950 1312.530 1944.216 369.175 2070.418 −37.291 

3000 873.160 2012.515 1335.373 2031.425 369.464 2129.087 −37.070 

3100 875.133 2041.178 1357.681 2118.841 369.476 2187.687 −36.862 

3200 876.937 2068.992 1379.477 2206.446 369.247 2246.352 −36.667 

3300 878.592 2096.002 1400.783 2294.224 368.761 2305.062 −36.485 

3400 880.113 2122.254 1421.618 2382.160 367.994 2363.717 −36.313 

3500 881.515 2147.786 1442.003 2470.243 366.950 2422.383 −36.151 

3600 882.808 2172.638 1461.955 2558.460 365.648 2481.157 −36.000 

3700 884.004 2196.842 1481.491 2646.801 364.062 2539.986 −35.857 

3800 885.112 2220.432 1500.627 2735.257 362.167 2598.809 −35.722 

3900 886.140 2243.437 1519.380 2823.821 360.000 2657.643 −35.594 

4000 887.097 2265.884 1537.763 2912.483 357.547 2716.655 −35.475 

4100 887.987 2287.800 1555.791 3001.238 354.776 2775.667 −35.362 

4200 888.818 2309.208 1573.475 3090.078 351.713 2834.744 −35.254 

4300 889.594 2330.132 1590.830 3178.999 348.344 2893.820 −35.152 

4400 890.319 2350.591 1607.865 3267.996 344.678 2953.058 −35.057 

4500 890.999 2370.607 1624.593 3357.062 340.726 3012.430 −34.967 

4600 891.637 2390.197 1641.025 3446.194 336.446 3071.898 −34.882 

4700 892.236 2409.380 1657.169 3535.388 331.848 3131.367 −34.801 

4800 892.800 2428.170 1673.037 3624.640 326.973 3191.026 −34.725 

4900 893.330 2446.585 1688.636 3713.947 321.757 3250.675 −34.652 

5000 893.830 2464.637 1703.976 3803.305 316.282 3310.595 −34.585 

325
 
3.155. 8H-Dibenzo[b,fg]pyrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C23H14 

290.357 g/mol 

189-71-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.82 Å 

10.32 Å 

4.171 Å 

1.339 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

4.3947

5.1344

4.4817

3.0096

2.3370

3.0848

2.4456

0.9563

0.2901

-1.0940

-1.8518

-3.2920

-4.0181

-1.9310

-0.7513

0.4728

-1.8779

-0.6483

0.5357

1.8822

1.8811

3.1105

3.1729

1.9967

2.0303

0.8891

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

H

H

H

-3.3740

-4.1101

-3.4577

-2.0696

-1.9622

-1.3078

0.1282

0.8730

0.2229

-1.1913

4.9058

6.2285

5.0623

-0.3995

-1.5883

-2.8153

-2.8833

-0.4586

-1.7105

-1.7448

-0.6041

0.6896

0.7487

-2.8990

-0.7897

1.4024

0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

H

H

H

H

H

H

H

H

H

H

H

2.4181

2.8032

2.8032

0.8759

-1.6001

-3.7819

-5.1138

-5.2052

-4.0445

-1.5669

0.6271

-2.8065

2.4483

2.4483

4.0370

4.1449

3.0108

0.9161

-1.5482

-3.7400

-3.8570

-2.7276

0.0000

0.8860

-0.8860

-0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

-0.0000

0.0000

326
 
Table 3.155: Table of thermodynamic data as a function of temperature for 8H-Dibenzo[b,fg]pyrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.743 337.924 337.924 ∞

100 92.384 333.619 701.499 −36.788 362.205 401.542 −209.739 

200 183.929 424.187 540.183 −23.199 349.438 445.954 −116.469 

250 237.207 470.906 521.631 −12.681 343.376 470.785 −98.363 

298.15 289.454 517.160 517.160 0.000 337.924 495.830 −86.866 

300 291.443 518.957 517.165 0.537 337.722 496.809 −86.500 

350 343.927 567.860 520.908 16.433 332.642 523.736 −78.162 

400 392.864 617.026 529.850 34.870 328.184 551.338 −71.996 

450 437.391 665.915 542.257 55.646 324.289 579.471 −67.262 

500 477.335 714.105 557.039 78.533 320.888 608.028 −63.519 

600 544.598 807.318 591.050 129.760 315.318 666.007 −57.980 

700 598.027 895.434 628.303 186.992 311.205 724.804 −54.084 

800 641.013 978.196 666.923 249.019 308.378 784.088 −51.195 

900 676.117 1055.791 705.866 314.932 306.668 843.653 −48.963 

1000 705.152 1128.576 744.536 384.040 305.919 903.366 −47.186 

1100 729.414 1196.956 782.589 455.804 305.948 963.123 −45.734 

1200 749.855 1261.325 819.828 529.796 306.621 1022.833 −44.522 

1300 767.196 1322.048 856.147 605.672 307.773 1082.476 −43.494 

1400 782.000 1379.460 891.495 683.151 309.284 1142.020 −42.608 

1500 794.708 1433.856 925.855 762.002 311.077 1201.446 −41.837 

1600 805.676 1485.504 959.233 842.034 313.037 1260.739 −41.158 

1700 815.190 1534.640 991.647 923.089 315.098 1319.886 −40.554 

1800 823.484 1581.475 1023.124 1005.032 317.192 1378.964 −40.016 

1900 830.746 1626.198 1053.697 1087.751 319.290 1437.882 −39.529 

2000 837.133 1668.975 1083.399 1171.152 321.344 1496.711 −39.089 

2100 842.776 1709.958 1112.266 1255.153 323.286 1555.429 −38.688 

2200 847.780 1749.282 1140.334 1339.686 325.115 1614.059 −38.322 

2300 852.235 1787.068 1167.637 1424.691 326.824 1672.607 −37.985 

2400 856.216 1823.424 1194.209 1510.117 328.353 1731.045 −37.674 

2500 859.785 1858.450 1220.082 1595.920 329.711 1789.518 −37.389 

2600 862.996 1892.235 1245.288 1682.062 330.867 1847.842 −37.123 

2700 865.895 1924.860 1269.857 1768.509 331.824 1906.185 −36.877 

2800 868.518 1956.399 1293.816 1855.232 332.560 1964.517 −36.648 

2900 870.900 1986.919 1317.193 1942.205 333.049 2022.781 −36.433 

3000 873.068 2016.481 1340.012 2029.405 333.328 2081.054 −36.234 

3100 875.047 2045.141 1362.299 2116.812 333.331 2139.257 −36.045 

3200 876.857 2072.952 1384.074 2204.408 333.093 2197.526 −35.870 

3300 878.517 2099.960 1405.360 2292.178 332.599 2255.840 −35.706 

3400 880.043 2126.209 1426.178 2380.107 331.825 2314.100 −35.551 

3500 881.448 2151.740 1446.545 2468.183 330.775 2372.370 −35.405 

3600 882.745 2176.590 1466.480 2556.393 329.466 2430.748 −35.269 

3700 883.945 2200.792 1486.001 2644.729 327.874 2489.183 −35.140 

3800 885.056 2224.381 1505.123 2733.179 325.973 2547.610 −35.019 

3900 886.088 2247.384 1523.862 2821.737 323.801 2606.050 −34.903 

4000 887.047 2269.830 1542.231 2910.395 321.343 2664.667 −34.796 

4100 887.940 2291.745 1560.246 2999.144 318.567 2723.285 −34.694 

4200 888.773 2313.152 1577.918 3087.981 315.499 2781.967 −34.598 

4300 889.551 2334.074 1595.261 3176.897 312.126 2840.649 −34.506 

4400 890.278 2354.533 1612.286 3265.889 308.456 2899.492 −34.421 

4500 890.960 2374.548 1629.003 3354.951 304.500 2958.470 −34.340 

4600 891.600 2394.137 1645.424 3444.080 300.216 3017.544 −34.265 

4700 892.201 2413.319 1661.559 3533.270 295.614 3076.619 −34.192 

4800 892.765 2432.109 1677.417 3622.519 290.736 3135.885 −34.125 

4900 893.297 2450.522 1693.008 3711.822 285.517 3195.140 −34.060 

5000 893.799 2468.574 1708.339 3801.177 280.038 3254.666 −34.001 

327
 
3.156. 6H-Naphtho[1,2,3-cd]pyrene
 

Other names: 1',3'-Naphtha-3,4-pyrene 

Formula: C23H14 

Mass: 290.357 g/mol 

CAS Number: 189-73-1 

Point Group: Cs 

Length: 14.12 Å 

Width: 9.508 Å 

Breadth: 4.171 Å 

L/B Ratio: 1.485 

Cartesian coordinates:

C 5.1306 -0.5608 -0.0000 C -3.4757 -0.3926 -0.0000 H 3.7616 -2.2291 0.0000

C 5.2662 0.8402 -0.0000 C -3.2151 2.3886 0.0000 H 1.8288 2.9858 0.0000

C 4.1512 1.6427 -0.0000 C -4.4892 1.7994 -0.0000 H -0.1624 -3.9561 0.0000

C 3.8828 -1.1351 0.0000 C -4.6227 0.4304 -0.0000 H 2.1181 -2.9520 0.0000

C 2.7194 -0.3308 0.0000 C 0.2746 -0.0701 0.0000 H -4.6036 -2.2565 -0.0000

C 2.8580 1.0685 0.0000 C 0.4410 1.3551 0.0000 H -2.5841 -3.7034 0.0000

C 1.6934 1.8970 0.0000 C -0.7409 2.2668 0.0000 H -3.1275 3.4809 0.0000

C 1.3980 -0.9065 0.0000 C -2.0763 1.6044 0.0000 H -5.3761 2.4416 -0.0000

C -0.0304 -2.8682 0.0000 C -2.1968 0.1952 0.0000 H -5.6153 -0.0339 -0.0000

C 1.2182 -2.3177 0.0000 C -1.0315 -0.6462 0.0000 H -0.6763 2.9335 0.8857

C -1.1826 -2.0362 0.0000 H 6.0282 -1.1877 -0.0000 H -0.6763 2.9335 -0.8857

C -3.5979 -1.8208 -0.0000 H 6.2677 1.2826 -0.0000

C -2.4948 -2.6110 0.0000 H 4.2495 2.7341 -0.0000

328
 
Table 3.156: Table of thermodynamic data as a function of temperature for 6H-Naphtho[1,2,3­

cd]pyrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −42.914 338.124 338.124 ∞

100 92.981 331.882 701.282 −36.940 362.253 401.763 −209.855 

200 184.706 422.892 539.323 −23.286 349.551 446.326 −116.566 

250 238.107 469.799 520.704 −12.726 343.531 471.216 −98.453 

298.15 290.412 516.217 516.217 0.000 338.124 496.311 −86.950 

300 292.403 518.019 516.222 0.539 337.924 497.292 −86.584 

350 344.892 567.072 519.976 16.483 332.892 524.261 −78.240 

400 393.796 616.365 528.945 34.968 328.482 551.900 −72.069 

450 438.268 665.360 541.385 55.789 324.632 580.063 −67.331 

500 478.147 713.640 556.204 78.718 321.273 608.645 −63.583 

600 545.275 806.988 590.288 130.020 315.778 666.664 −58.037 

700 598.580 895.200 627.610 187.313 311.725 725.489 −54.136 

800 641.463 978.028 666.291 249.390 308.948 784.793 −51.241 

900 676.483 1055.671 705.289 315.344 307.280 844.372 −49.005 

1000 705.453 1128.492 744.006 384.485 306.564 904.095 −47.224 

1100 729.662 1196.897 782.101 456.276 306.620 963.860 −45.769 

1200 750.062 1261.286 819.377 530.291 307.316 1023.574 −44.554 

1300 767.371 1322.025 855.728 606.186 308.486 1083.220 −43.523 

1400 782.148 1379.448 891.105 683.681 310.013 1142.766 −42.636 

1500 794.835 1433.854 925.490 762.546 311.820 1202.193 −41.863 

1600 805.786 1485.510 958.891 842.590 313.793 1261.486 −41.182 

1700 815.287 1534.652 991.326 923.655 315.863 1320.631 −40.577 

1800 823.568 1581.492 1022.822 1005.607 317.966 1379.708 −40.037 

1900 830.820 1626.219 1053.412 1088.334 320.073 1438.624 −39.550 

2000 837.200 1669.000 1083.129 1171.742 322.134 1497.451 −39.109 

2100 842.835 1709.986 1112.011 1255.749 324.082 1556.166 −38.707 

2200 847.833 1749.313 1140.091 1340.288 325.916 1614.794 −38.339 

2300 852.283 1787.100 1167.406 1425.298 327.630 1673.339 −38.002 

2400 856.260 1823.459 1193.989 1510.728 329.164 1731.773 −37.690 

2500 859.825 1858.487 1219.872 1596.536 330.527 1790.242 −37.404 

2600 863.033 1892.273 1245.088 1682.682 331.686 1848.562 −37.137 

2700 865.929 1924.900 1269.665 1769.132 332.647 1906.902 −36.890 

2800 868.550 1956.440 1293.633 1855.858 333.386 1965.230 −36.661 

2900 870.929 1986.960 1317.017 1942.834 333.878 2023.490 −36.446 

3000 873.095 2016.523 1339.844 2030.037 334.160 2081.758 −36.246 

3100 875.072 2045.185 1362.137 2117.447 334.165 2139.957 −36.057 

3200 876.880 2072.996 1383.919 2205.046 333.930 2198.222 −35.882 

3300 878.539 2100.005 1405.211 2292.818 333.439 2256.531 −35.717 

3400 880.063 2126.255 1426.034 2380.749 332.667 2314.786 −35.562 

3500 881.467 2151.786 1446.407 2468.826 331.618 2373.053 −35.415 

3600 882.763 2176.636 1466.348 2557.039 330.312 2431.426 −35.278 

3700 883.962 2200.840 1485.873 2645.376 328.721 2489.855 −35.150 

3800 885.072 2224.428 1505.000 2733.828 326.822 2548.279 −35.028 

3900 886.103 2247.432 1523.743 2822.388 324.651 2606.714 −34.912 

4000 887.061 2269.878 1542.117 2911.046 322.194 2665.325 −34.805 

4100 887.953 2291.793 1560.135 2999.798 319.420 2723.938 −34.703 

4200 888.786 2313.201 1577.812 3088.635 316.354 2782.616 −34.606 

4300 889.563 2334.124 1595.158 3177.553 312.982 2841.293 −34.514 

4400 890.290 2354.583 1612.186 3266.546 309.313 2900.131 −34.428 

4500 890.972 2374.598 1628.907 3355.609 305.358 2959.104 −34.348 

4600 891.611 2394.187 1645.331 3444.739 301.075 3018.173 −34.272 

4700 892.211 2413.369 1661.469 3533.930 296.474 3077.243 −34.199 

4800 892.775 2432.159 1677.330 3623.180 291.597 3136.503 −34.131 

4900 893.307 2450.573 1692.923 3712.484 286.379 3195.754 −34.066 

5000 893.808 2468.625 1708.257 3801.840 280.901 3255.274 −34.007 

329
 
3.157. Indeno[5,6,7,1-pqra]perylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H12 

300.352 g/mol 

96915-18-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.83 Å 

11.68 Å 

3.890 Å 

1.098 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-4.2720

-3.1453

-1.8664

-1.7300

-2.8596

-4.1410

-0.4365

-0.2445

-1.4228

-2.6650

0.6864

1.9288

-0.7230

-1.5565

-1.0193

0.3986

1.2367

0.6508

1.0051

2.3969

3.2152

2.6601

0.1438

0.7184

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

C

2.1585

1.0719

0.6015

1.7977

3.0946

3.1593

-0.6797

1.6746

0.4252

-0.7486

4.2053

3.6288

2.1232

2.9622

-1.2789

-2.0336

-1.3832

-0.0241

-1.8791

-3.4366

-4.0300

-3.2660

1.0174

2.2538

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

5.2702

4.1419

-3.2596

-5.0274

-3.5576

-1.2979

1.1863

2.5787

0.3453

-1.7375

3.9938

-5.2688

0.7930

3.2135

-2.6515

1.2949

3.2965

4.3041

4.0513

-4.0559

-5.1225

-3.7492

-2.0083

-1.1768

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

330
 
Table 3.157: Table of thermodynamic data as a function of temperature for Indeno[5,6,7,1­

pqra]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.345 430.062 430.062 ∞

100 85.477 318.195 678.014 −35.982 450.672 481.573 −251.543 

200 180.141 404.905 519.561 −22.931 439.735 516.842 −134.982 

250 234.588 450.915 501.199 −12.571 434.615 536.710 −112.137 

298.15 287.407 496.764 496.764 0.000 430.062 556.798 −97.547 

300 289.408 498.548 496.770 0.534 429.893 557.583 −97.082 

350 341.973 547.150 500.488 16.332 425.694 579.206 −86.440 

400 390.643 596.040 509.377 34.665 422.037 601.384 −78.531 

450 434.689 644.641 521.711 55.319 418.852 623.998 −72.430 

500 474.020 692.516 536.405 78.056 416.065 646.962 −67.586 

600 539.845 785.000 570.198 128.881 411.445 693.597 −60.382 

700 591.698 872.267 607.182 185.559 407.943 740.920 −55.287 

800 633.078 954.079 645.487 246.873 405.435 788.661 −51.493 

900 666.619 1030.648 684.076 311.914 403.792 836.658 −48.557 

1000 694.183 1102.355 722.357 379.998 402.900 884.808 −46.217 

1100 717.092 1169.625 759.992 450.596 402.608 933.027 −44.305 

1200 736.309 1232.868 796.790 523.294 402.813 981.232 −42.711 

1300 752.554 1292.464 832.649 597.759 403.377 1029.416 −41.362 

1400 766.382 1348.753 867.522 673.724 404.198 1077.548 −40.203 

1500 778.226 1402.043 901.396 750.969 405.219 1125.617 −39.197 

1600 788.428 1452.602 934.280 829.314 406.338 1173.606 −38.314 

1700 797.265 1500.671 966.195 908.609 407.501 1221.503 −37.531 

1800 804.957 1546.465 997.170 988.729 408.649 1269.387 −36.836 

1900 811.686 1590.171 1027.240 1069.569 409.761 1317.162 −36.211 

2000 817.599 1631.958 1056.439 1151.039 410.795 1364.903 −35.647 

2100 822.818 1671.978 1084.804 1233.066 411.689 1412.583 −35.135 

2200 827.444 1710.364 1112.372 1315.583 412.445 1460.225 −34.669 

2300 831.560 1747.238 1139.178 1398.537 413.061 1507.838 −34.243 

2400 835.236 1782.708 1165.258 1481.881 413.478 1555.384 −33.851 

2500 838.530 1816.872 1190.643 1565.572 413.710 1603.014 −33.492 

2600 841.493 1849.819 1215.366 1649.576 413.725 1650.539 −33.159 

2700 844.166 1881.628 1239.457 1733.861 413.531 1698.132 −32.852 

2800 846.586 1912.373 1262.944 1818.400 413.104 1745.751 −32.567 

2900 848.781 1942.119 1285.854 1903.170 412.422 1793.346 −32.301 

3000 850.779 1970.929 1308.212 1988.150 411.524 1840.992 −32.054 

3100 852.602 1998.856 1330.043 2073.320 410.342 1888.603 −31.822 

3200 854.270 2025.951 1351.368 2158.665 408.915 1936.322 −31.607 

3300 855.799 2052.262 1372.211 2244.170 407.228 1984.125 −31.405 

3400 857.204 2077.832 1392.590 2329.821 405.255 2031.904 −31.216 

3500 858.498 2102.699 1412.525 2415.607 403.003 2079.731 −31.038 

3600 859.693 2126.900 1432.035 2501.517 400.491 2127.705 −30.872 

3700 860.797 2150.470 1451.135 2587.543 397.692 2175.763 −30.716 

3800 861.820 2173.440 1469.842 2673.674 394.586 2223.852 −30.568 

3900 862.769 2195.839 1488.171 2759.904 391.206 2271.978 −30.429 

4000 863.652 2217.693 1506.137 2846.226 387.540 2320.318 −30.300 

4100 864.473 2239.029 1523.753 2932.632 383.556 2368.688 −30.177 

4200 865.240 2259.870 1541.033 3019.119 379.280 2417.152 −30.061 

4300 865.956 2280.238 1557.988 3105.679 374.701 2465.642 −29.951 

4400 866.625 2300.154 1574.630 3192.308 369.824 2514.322 −29.848 

4500 867.253 2319.637 1590.970 3279.002 364.664 2563.163 −29.752 

4600 867.841 2338.705 1607.018 3365.757 359.175 2612.133 −29.661 

4700 868.394 2357.375 1622.785 3452.569 353.371 2661.125 −29.574 

4800 868.913 2375.663 1638.280 3539.435 347.291 2710.337 −29.494 

4900 869.402 2393.584 1653.512 3626.351 340.871 2759.559 −29.417 

5000 869.863 2411.153 1668.490 3713.315 334.192 2809.077 −29.346 

331
 
3.158. Benz[mno]indeno[5,6,7,1-defg]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H12 

300.352 g/mol 

96915-20-7 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.85 Å 

10.73 Å 

3.887 Å 

1.198 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

1.9142

2.2288

3.5957

4.5655

4.2376

2.9109

0.5463

-0.4962

-0.1579

1.1677

-1.8430

-2.8894

-0.2800

-1.6545

-2.0104

-1.0294

0.3373

0.7413

0.0820

-0.8419

-2.2330

-2.6139

-0.3668

-1.3280

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

C

-2.5433

-1.2636

-2.1503

-3.5031

-4.5052

-4.2080

0.2222

-1.0652

2.5303

1.2208

0.4205

-0.9089

-2.7366

-3.1681

1.0269

1.4198

0.4722

-0.8978

1.4419

1.9510

2.1534

2.4946

3.7334

3.4145

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

0.8560

-1.7487

5.0407

5.6232

3.8754

1.4317

-1.0276

-3.3725

-5.0241

-5.5538

-3.7445

3.3291

4.7301

4.1070

1.0831

-1.3152

-3.0699

-3.6785

-4.2382

-3.4542

-1.6289

0.7888

2.4888

2.9030

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

332
 
Table 3.158: Table of thermodynamic data as a function of temperature for Benz[mno]indeno[5,6,7,1­

defg]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.260 454.831 454.831 ∞

100 84.819 316.308 676.128 −35.982 475.441 506.531 −264.579 

200 180.242 402.827 517.599 −22.954 464.481 542.003 −141.554 

250 234.846 448.879 499.218 −12.585 459.370 561.974 −117.416 

298.15 287.703 494.778 494.778 0.000 454.831 582.159 −101.990 

300 289.705 496.564 494.783 0.534 454.663 582.948 −101.498 

350 342.245 545.210 498.505 16.347 450.477 604.669 −90.240 

400 390.871 594.134 507.401 34.693 446.834 626.944 −81.869 

450 434.870 642.758 519.745 55.356 443.659 649.652 −75.408 

500 474.163 690.651 534.448 78.101 440.880 672.710 −70.276 

600 539.938 783.156 568.258 128.939 436.271 719.530 −62.639 

700 591.769 870.435 605.257 185.624 432.777 767.036 −57.236 

800 633.141 952.255 643.574 246.945 430.276 814.961 −53.210 

900 666.680 1028.832 682.173 311.992 428.639 863.140 −50.094 

1000 694.244 1100.546 720.464 380.082 427.753 911.471 −47.609 

1100 717.154 1167.822 758.107 450.686 427.467 959.870 −45.579 

1200 736.370 1231.070 794.912 523.390 427.679 1008.256 −43.887 

1300 752.615 1290.670 830.777 597.862 428.248 1056.619 −42.455 

1400 766.442 1346.964 865.656 673.833 429.075 1104.930 −41.225 

1500 778.283 1400.258 899.535 751.084 430.103 1153.178 −40.156 

1600 788.483 1450.821 932.424 829.435 431.227 1201.345 −39.219 

1700 797.317 1498.893 964.343 908.735 432.396 1249.420 −38.389 

1800 805.007 1544.689 995.323 988.860 433.549 1297.481 −37.651 

1900 811.733 1588.398 1025.396 1069.704 434.665 1345.434 −36.988 

2000 817.644 1630.188 1054.598 1151.180 435.704 1393.352 −36.390 

2100 822.861 1670.210 1082.967 1233.210 436.603 1441.209 −35.847 

2200 827.484 1708.598 1110.538 1315.732 437.363 1489.028 −35.353 

2300 831.598 1745.474 1137.348 1398.690 437.983 1536.817 −34.901 

2400 835.271 1780.945 1163.430 1482.037 438.404 1584.539 −34.486 

2500 838.564 1815.111 1188.818 1565.732 438.638 1632.346 −34.105 

2600 841.525 1848.059 1213.544 1649.739 438.657 1680.047 −33.752 

2700 844.197 1879.869 1237.637 1734.027 438.466 1727.816 −33.426 

2800 846.614 1910.615 1261.126 1818.569 438.042 1775.611 −33.124 

2900 848.808 1940.363 1284.038 1903.342 437.363 1823.382 −32.842 

3000 850.805 1969.173 1306.398 1988.325 436.467 1871.203 −32.580 

3100 852.627 1997.101 1328.230 2073.498 435.288 1918.990 −32.334 

3200 854.293 2024.197 1349.558 2158.845 433.864 1966.884 −32.105 

3300 855.821 2050.509 1370.402 2244.352 432.178 2014.862 −31.892 

3400 857.225 2076.079 1390.783 2330.005 430.208 2062.817 −31.691 

3500 858.518 2100.947 1410.720 2415.793 427.958 2110.819 −31.502 

3600 859.712 2125.149 1430.231 2501.705 425.448 2158.968 −31.325 

3700 860.815 2148.719 1449.332 2587.732 422.651 2207.201 −31.159 

3800 861.837 2171.689 1468.041 2673.866 419.546 2255.466 −31.003 

3900 862.786 2194.088 1486.371 2760.097 416.168 2303.767 −30.855 

4000 863.668 2215.943 1504.338 2846.420 412.503 2352.281 −30.717 

4100 864.489 2237.280 1521.956 2932.829 408.522 2400.827 −30.586 

4200 865.255 2258.121 1539.236 3019.316 404.247 2449.466 −30.463 

4300 865.970 2278.490 1556.192 3105.878 399.669 2498.131 −30.346 

4400 866.639 2298.406 1572.835 3192.509 394.794 2546.985 −30.236 

4500 867.266 2317.889 1589.176 3279.204 389.635 2596.001 −30.133 

4600 867.853 2336.957 1605.226 3365.961 384.147 2645.146 −30.036 

4700 868.405 2355.627 1620.994 3452.774 378.345 2694.313 −29.943 

4800 868.925 2373.915 1636.490 3539.641 372.265 2743.700 −29.857 

4900 869.413 2391.837 1651.723 3626.558 365.847 2793.097 −29.774 

5000 869.874 2409.406 1666.702 3713.522 359.169 2842.789 −29.698 

333
 
3.159. Benzo[ghi]cyclopenta[cd]perylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H12 

300.352 g/mol 

190-88-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.86 Å 

10.42 Å 

3.890 Å 

1.234 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

4.6002

4.4589

3.0258

2.3517

3.2710

2.7571

1.3557

2.2768

0.8334

-0.0010

-1.3692

0.4597

-0.5219

0.8353

1.1867

-0.0848

-1.1596

-2.4412

-2.6212

2.3226

2.2121

3.3596

3.2406

-1.5537

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

C

0.9835

0.2034

-0.9933

-3.7931

-3.0086

-1.6125

-1.7924

-1.2070

-2.0010

-3.4271

-3.9956

-3.1967

-0.2393

0.9550

-1.6754

-1.8804

-3.0156

-2.9166

-0.4959

0.8176

1.9702

1.8234

0.5903

-0.6040

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

5.5325

5.2554

3.4152

0.9384

2.7297

0.4657

-1.9994

-4.8860

-3.4757

-0.9837

-4.0438

-5.0862

-1.0831

1.5766

-3.3156

-3.6395

3.3197

4.3515

4.1376

-1.9620

-4.0061

-3.8197

2.7293

0.4782

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

334
 
Table 3.159: Table of thermodynamic 

Benzo[ghi]cyclopenta[cd]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

85.428 

179.835 

234.335 

S ◦

0.0 

318.427 

404.952 

450.900 

− G◦−H◦(298 K) 

T

∞

677.708 

519.479 

501.136 

H◦(T) − H◦(Tr) 

−41.303 

−35.928 

−22.905 

−12.559 

Δf H◦

427.471 

448.135 

437.170 

432.036 

Δf G◦

427.471 

479.013 

514.267 

534.135 

log Kf

∞

−250.206 

−134.310 

−111.599 

298.15 287.164 496.705 496.705 0.000 427.471 554.225 −97.096 

300 

350 

400 

450 

500 

289.166 

341.723 

390.388 

434.435 

473.776 

498.488 

547.052 

595.908 

644.479 

692.328 

496.711 

500.426 

509.308 

521.633 

536.318 

0.533 

16.319 

34.640 

55.280 

78.005 

427.302 

423.090 

419.421 

416.224 

413.424 

555.010 

576.637 

598.821 

621.442 

644.415 

−96.634 

−86.057 

−78.196 

−72.134 

−67.320 

600 

700 

800 

900 

1000 

539.632 

591.520 

632.932 

666.499 

694.084 

784.770 

872.006 

953.796 

1030.350 

1102.046 

570.090 

607.055 

645.342 

683.914 

722.181 

128.808 

185.466 

246.764 

311.792 

379.865 

408.781 

405.259 

402.735 

401.079 

400.176 

691.071 

738.418 

786.187 

834.213 

882.394 

−60.162 

−55.100 

−51.332 

−48.415 

−46.091 

1100 

1200 

1300 

1400 

1500 

717.010 

736.240 

752.497 

766.333 

778.184 

1169.307 

1232.544 

1292.134 

1348.420 

1401.706 

759.804 

796.591 

832.440 

867.304 

901.170 

450.454 

523.144 

597.603 

673.563 

750.804 

399.875 

400.073 

400.630 

401.446 

402.463 

930.643 

978.881 

1027.097 

1075.263 

1123.365 

−44.192 

−42.609 

−41.268 

−40.118 

−39.118 

1600 

1700 

1800 

1900 

2000 

788.392 

797.233 

804.929 

811.661 

817.577 

1452.263 

1500.330 

1546.122 

1589.826 

1631.613 

934.047 

965.956 

996.926 

1026.990 

1056.184 

829.145 

908.436 

988.553 

1069.390 

1150.858 

403.578 

404.738 

405.882 

406.991 

408.024 

1171.388 

1219.319 

1267.237 

1315.046 

1362.822 

−38.241 

−37.464 

−36.773 

−36.152 

−35.593 

2100 

2200 

2300 

2400 

2500 

822.798 

827.426 

831.544 

835.221 

838.517 

1671.632 

1710.017 

1746.890 

1782.360 

1816.523 

1084.545 

1112.109 

1138.912 

1164.988 

1190.370 

1232.882 

1315.398 

1398.351 

1481.692 

1565.382 

408.916 

409.669 

410.284 

410.700 

410.929 

1410.537 

1458.213 

1505.861 

1553.441 

1601.107 

−35.084 

−34.622 

−34.198 

−33.809 

−33.453 

2600 

2700 

2800 

2900 

3000 

841.481 

844.155 

846.575 

848.771 

850.770 

1849.469 

1881.278 

1912.022 

1941.768 

1970.577 

1215.090 

1239.178 

1262.662 

1285.570 

1307.926 

1649.385 

1733.669 

1818.207 

1902.976 

1987.955 

410.944 

410.748 

410.320 

409.637 

408.738 

1648.666 

1696.294 

1743.949 

1791.579 

1839.260 

−33.121 

−32.816 

−32.533 

−32.269 

−32.024 

3100 

3200 

3300 

3400 

3500 

852.594 

854.262 

855.792 

857.197 

858.492 

1998.504 

2025.600 

2051.910 

2077.480 

2102.347 

1329.754 

1351.078 

1371.919 

1392.296 

1412.230 

2073.124 

2158.469 

2243.972 

2329.623 

2415.408 

407.556 

406.128 

404.440 

402.466 

400.213 

1886.906 

1934.660 

1982.498 

2030.313 

2078.175 

−31.793 

−31.579 

−31.380 

−31.191 

−31.014 

3600 

3700 

3800 

3900 

4000 

859.687 

860.791 

861.814 

862.764 

863.647 

2126.548 

2150.118 

2173.087 

2195.486 

2217.340 

1431.737 

1450.836 

1469.542 

1487.870 

1505.834 

2501.318 

2587.342 

2673.473 

2759.703 

2846.024 

397.701 

394.902 

391.795 

388.414 

384.747 

2126.184 

2174.277 

2222.402 

2270.563 

2318.938 

−30.849 

−30.695 

−30.548 

−30.410 

−30.282 

4100 

4200 

4300 

4400 

4500 

864.469 

865.236 

865.952 

866.621 

867.249 

2238.676 

2259.517 

2279.885 

2299.801 

2319.283 

1523.449 

1540.728 

1557.681 

1574.322 

1590.661 

2932.430 

3018.916 

3105.476 

3192.105 

3278.799 

380.763 

376.487 

371.907 

367.030 

361.870 

2367.344 

2415.843 

2464.368 

2513.083 

2561.959 

−30.160 

−30.045 

−29.936 

−29.833 

−29.738 

4600 

4700 

4800 

4900 

5000 

867.837 

868.390 

868.910 

869.399 

869.860 

2338.351 

2357.021 

2375.309 

2393.230 

2410.799 

1606.709 

1622.475 

1637.969 

1653.200 

1668.177 

3365.553 

3452.365 

3539.230 

3626.146 

3713.109 

356.380 

350.576 

344.495 

338.075 

331.396 

2610.965 

2659.993 

2709.240 

2758.498 

2808.051 

−29.648 

−29.562 

−29.482 

−29.405 

−29.335 

335
 
3.160. Dibenzo[def,mno]cyclopenta[hi]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H12 

300.352 g/mol 

96915-19-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.75 Å 

10.48 Å 

3.885 Å 

1.312 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

2.0798

2.5940

3.9949

4.8426

4.3362

2.9674

0.6713

-0.1646

0.3476

1.7086

-1.5716

-2.5124

0.0940

-1.2246

-1.4084

-0.3225

0.9852

1.2046

0.3082

-0.8198

-2.1548

-2.3433

-0.6457

-1.7067

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

C

-1.9530

-0.6147

-2.0467

-3.4251

-4.3347

-3.8676

0.1418

-1.2258

2.4123

1.0798

-2.1815

-3.4583

-3.0427

-3.2444

0.6506

0.9830

-0.0535

-1.3897

1.6559

1.8214

2.5413

2.7540

2.9412

2.4554

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-1.8777

-4.3792

5.0291

5.9273

4.3996

2.1334

-0.2084

-2.6500

-4.6038

-5.4119

0.6662

3.1161

3.9864

3.0347

1.8344

-0.4746

-2.4271

-3.3545

-4.2629

-3.8882

-2.2016

0.1409

3.7695

3.3819

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

336
 
Table 3.160: Table of thermodynamic 

Dibenzo[def,mno]cyclopenta[hi]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

85.653 

180.969 

235.682 

S ◦

0.0 

318.351 

405.343 

451.570 

− G◦−H◦(298 K) 

T

∞

679.657 

520.519 

502.075 

H◦(T) − H◦(Tr) 

−41.499 

−36.131 

−23.035 

−12.626 

Δf H◦

451.373 

471.834 

460.942 

455.871 

Δf G◦

451.373 

502.720 

537.961 

557.802 

log Kf

∞

−262.589 

−140.498 

−116.544 

298.15 288.583 497.621 497.621 0.000 451.373 577.854 −101.235 

300 

350 

400 

450 

500 

290.585 

343.125 

391.725 

435.686 

474.934 

499.412 

548.194 

597.234 

645.958 

693.933 

497.626 

501.359 

510.279 

522.653 

537.390 

0.536 

16.392 

34.782 

55.487 

78.272 

451.206 

447.065 

443.465 

440.332 

437.593 

578.637 

600.212 

622.334 

644.885 

667.781 

−100.748 

−89.575 

−81.267 

−74.855 

−69.761 

600 

700 

800 

900 

1000 

540.615 

592.356 

633.650 

667.121 

694.629 

786.571 

873.948 

955.841 

1032.473 

1104.231 

571.268 

608.332 

646.709 

685.361 

723.699 

129.182 

185.931 

247.306 

312.401 

380.532 

433.056 

429.625 

427.179 

425.590 

424.745 

714.266 

761.426 

808.995 

856.812 

904.777 

−62.181 

−56.817 

−52.821 

−49.727 

−47.260 

1100 

1200 

1300 

1400 

1500 

717.491 

736.667 

752.878 

766.675 

778.492 

1171.541 

1234.817 

1294.440 

1350.752 

1404.061 

761.385 

798.228 

834.127 

869.036 

902.944 

451.172 

523.907 

598.407 

674.403 

751.676 

424.495 

424.738 

425.336 

426.187 

427.237 

952.806 

1000.818 

1048.805 

1096.739 

1144.607 

−45.244 

−43.564 

−42.141 

−40.919 

−39.858 

1600 

1700 

1800 

1900 

2000 

788.671 

797.487 

805.161 

811.874 

817.772 

1454.637 

1502.720 

1548.526 

1592.242 

1634.039 

935.858 

967.800 

998.800 

1028.892 

1058.112 

830.046 

909.365 

989.506 

1070.365 

1151.854 

428.381 

429.568 

430.737 

431.868 

432.920 

1192.393 

1240.086 

1287.764 

1335.333 

1382.866 

−38.927 

−38.102 

−37.369 

−36.710 

−36.116 

2100 

2200 

2300 

2400 

2500 

822.978 

827.592 

831.697 

835.364 

838.650 

1674.067 

1712.460 

1749.341 

1784.816 

1818.985 

1086.497 

1114.083 

1140.907 

1167.002 

1192.402 

1233.896 

1316.429 

1399.398 

1482.754 

1566.458 

433.831 

434.602 

435.233 

435.663 

435.907 

1430.338 

1477.771 

1525.173 

1572.509 

1619.928 

−35.577 

−35.086 

−34.637 

−34.224 

−33.846 

2600 

2700 

2800 

2900 

3000 

841.605 

844.271 

846.684 

848.873 

850.866 

1851.936 

1883.750 

1914.498 

1944.248 

1973.060 

1217.139 

1241.243 

1264.741 

1287.662 

1310.031 

1650.473 

1734.769 

1819.319 

1904.098 

1989.087 

435.934 

435.750 

435.334 

434.661 

433.772 

1667.241 

1714.622 

1762.029 

1809.412 

1856.845 

−33.495 

−33.171 

−32.870 

−32.590 

−32.330 

3100 

3200 

3300 

3400 

3500 

852.684 

854.347 

855.872 

857.273 

858.564 

2000.990 

2028.088 

2054.402 

2079.973 

2104.842 

1331.872 

1353.208 

1374.059 

1394.447 

1414.390 

2074.266 

2159.619 

2245.131 

2330.789 

2416.582 

432.599 

431.179 

429.499 

427.534 

425.288 

1904.242 

1951.747 

1999.336 

2046.902 

2094.514 

−32.086 

−31.858 

−31.646 

−31.446 

−31.258 

3600 

3700 

3800 

3900 

4000 

859.755 

860.856 

861.876 

862.823 

863.703 

2129.046 

2152.617 

2175.589 

2197.989 

2219.845 

1433.907 

1453.015 

1471.729 

1490.065 

1508.037 

2502.498 

2588.530 

2674.667 

2760.902 

2847.229 

422.783 

419.990 

416.890 

413.515 

409.854 

2142.274 

2190.117 

2237.992 

2285.903 

2334.027 

−31.083 

−30.918 

−30.763 

−30.616 

−30.479 

4100 

4200 

4300 

4400 

4500 

864.522 

865.286 

866.000 

866.668 

867.294 

2241.182 

2262.024 

2282.393 

2302.310 

2321.793 

1525.660 

1542.945 

1559.906 

1576.553 

1592.898 

2933.641 

3020.132 

3106.697 

3193.330 

3280.029 

405.876 

401.605 

397.029 

392.157 

387.001 

2382.182 

2430.431 

2478.706 

2527.170 

2575.795 

−30.349 

−30.226 

−30.110 

−30.001 

−29.898 

4600 

4700 

4800 

4900 

5000 

867.880 

868.431 

868.949 

869.437 

869.897 

2340.862 

2359.533 

2377.822 

2395.744 

2413.314 

1608.952 

1624.724 

1640.223 

1655.460 

1670.442 

3366.788 

3453.604 

3540.473 

3627.392 

3714.359 

381.516 

375.716 

369.640 

363.223 

356.548 

2624.550 

2673.326 

2722.322 

2771.328 

2820.630 

−29.802 

−29.710 

−29.624 

−29.542 

−29.466 

337
 
3.161. Benz[mno]indeno[1,7,6,5-cdef]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H12 

300.352 g/mol 

96915-21-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.90 Å 

9.572 Å 

3.884 Å 

1.452 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-2.5672

-2.5851

-4.0229

-4.7586

-3.8557

4.6656

4.7046

3.5447

2.2848

1.0699

-0.1534

-1.4104

0.3030

1.7535

2.0857

0.9353

-0.2291

0.0447

1.4473

2.1917

1.5527

2.3031

1.6739

2.4233

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

C

-3.9797

-2.8348

-1.4089

-1.5273

-0.3116

-0.1735

0.9923

0.9079

2.1600

3.3517

3.4484

2.2471

-1.6254

-2.4147

-0.4600

-1.8649

-2.6105

0.2339

-0.5293

-1.9654

-2.6961

-2.0630

-0.6177

0.1394

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-4.4014

-5.8435

5.6022

5.6768

3.5890

1.1324

-1.3606

-4.9707

-2.9358

-0.3612

2.1070

4.2895

3.1056

0.8523

-0.5242

1.9520

3.2867

3.3985

3.5175

-2.0901

-3.5060

-3.7057

-3.7912

-2.6307

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

338
 
Table 3.161: Table of thermodynamic data as a function of temperature for Benz[mno]indeno[1,7,6,5­

cdef]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.286 454.182 454.182 ∞

100 84.645 317.462 677.270 −35.981 474.793 505.768 −264.180 

200 180.187 403.773 518.685 −22.982 463.803 541.137 −141.327 

250 235.159 449.854 500.278 −12.606 458.700 561.060 −117.225 

298.15 288.246 495.830 495.830 0.000 454.182 581.197 −101.821 

300 290.254 497.619 495.835 0.535 454.015 581.983 −101.330 

350 342.913 546.360 499.564 16.378 449.860 603.649 −90.088 

400 391.580 595.376 508.478 34.759 446.251 625.864 −81.728 

450 435.577 644.085 520.844 55.458 443.112 648.508 −75.275 

500 474.845 692.051 535.574 78.238 440.368 671.497 −70.149 

600 540.545 784.674 569.440 129.140 435.824 718.172 −62.521 

700 592.299 872.041 606.494 185.883 432.386 765.521 −57.123 

800 633.603 953.927 644.862 247.253 429.934 813.282 −53.101 

900 667.086 1030.555 683.506 312.343 428.341 861.291 −49.987 

1000 694.603 1102.309 721.838 380.472 427.493 909.448 −47.504 

1100 717.473 1169.617 759.518 451.110 427.241 957.669 −45.475 

1200 736.656 1232.892 796.356 523.843 427.483 1005.874 −43.784 

1300 752.871 1292.514 832.251 598.342 428.080 1054.053 −42.352 

1400 766.673 1348.826 867.157 674.337 428.931 1102.180 −41.122 

1500 778.493 1402.134 901.061 751.611 429.980 1150.240 −40.054 

1600 788.674 1452.710 933.972 829.981 431.125 1198.219 −39.117 

1700 797.491 1500.794 965.912 909.300 432.312 1246.105 −38.287 

1800 805.166 1546.600 996.910 989.442 433.481 1293.975 −37.549 

1900 811.879 1590.317 1027.000 1070.301 434.613 1341.736 −36.886 

2000 817.778 1632.114 1056.219 1151.790 435.666 1389.462 −36.288 

2100 822.985 1672.142 1084.602 1233.834 436.577 1437.127 −35.746 

2200 827.599 1710.536 1112.187 1316.367 437.349 1484.752 −35.252 

2300 831.704 1747.416 1139.009 1399.337 437.980 1532.347 −34.800 

2400 835.370 1782.892 1165.103 1482.694 438.411 1579.875 −34.384 

2500 838.656 1817.062 1190.502 1566.398 438.655 1627.487 −34.004 

2600 841.611 1850.013 1215.238 1650.414 438.683 1674.992 −33.650 

2700 844.277 1881.826 1239.341 1734.710 438.500 1722.565 −33.324 

2800 846.690 1912.575 1262.839 1819.261 438.084 1770.165 −33.022 

2900 848.879 1942.325 1285.759 1904.041 437.413 1817.739 −32.740 

3000 850.872 1971.138 1308.128 1989.030 436.524 1865.365 −32.478 

3100 852.690 1999.068 1329.968 2074.209 435.351 1912.955 −32.232 

3200 854.352 2026.166 1351.303 2159.563 433.932 1960.652 −32.004 

3300 855.877 2052.480 1372.154 2245.075 432.253 2008.433 −31.790 

3400 857.278 2078.051 1392.541 2330.734 430.288 2056.191 −31.589 

3500 858.569 2102.920 1412.484 2416.527 428.043 2103.995 −31.400 

3600 859.759 2127.124 1432.001 2502.444 425.538 2151.947 −31.223 

3700 860.860 2150.696 1451.108 2588.476 422.746 2199.982 −31.058 

3800 861.880 2173.667 1469.821 2674.614 419.645 2248.049 −30.901 

3900 862.827 2196.067 1488.157 2760.850 416.271 2296.152 −30.753 

4000 863.707 2217.923 1506.129 2847.177 412.611 2344.469 −30.615 

4100 864.526 2239.261 1523.751 2933.589 408.633 2392.817 −30.484 

4200 865.290 2260.103 1541.036 3020.080 404.362 2441.257 −30.361 

4300 866.004 2280.472 1557.996 3106.645 399.787 2489.724 −30.244 

4400 866.671 2300.389 1574.644 3193.280 394.915 2538.380 −30.134 

4500 867.297 2319.873 1590.988 3279.978 389.760 2587.198 −30.031 

4600 867.883 2338.941 1607.042 3366.738 384.275 2636.144 −29.934 

4700 868.434 2357.612 1622.813 3453.554 378.475 2685.113 −29.841 

4800 868.952 2375.901 1638.313 3540.423 372.399 2734.301 −29.755 

4900 869.440 2393.823 1653.549 3627.343 365.983 2783.499 −29.672 

5000 869.899 2411.393 1668.531 3714.310 359.308 2832.993 −29.595 

339
 
3.162. Acenaphtho[1,2,3-cde]pyrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H12 

300.352 g/mol 

75449-91-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.35 Å 

10.45 Å 

3.885 Å 

1.278 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

-0.9825

-0.1198

-0.8347

-2.2003

-2.3635

1.0767

-0.3311

1.8928

3.3334

3.9859

3.3064

3.9946

-1.9462

-0.8289

0.4006

0.0578

-1.3753

-3.2182

-3.1762

-2.0717

-2.0256

-0.8337

0.4455

1.6672

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

C

3.2881

1.8915

1.2556

1.8990

1.1614

-0.3056

-1.3083

-2.6586

-3.1665

-4.4969

-4.7026

-3.6614

2.8601

2.8837

-0.8157

0.4686

1.6990

1.6639

2.6888

2.3905

1.0468

0.5373

-0.8255

-1.8059

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

1.5669

-0.8983

3.8848

5.0824

5.0903

3.8350

1.3661

-0.9869

-3.3882

-5.3427

-5.7332

-3.9244

-4.1987

-4.1122

-2.9721

-0.8098

1.6739

3.8093

3.8458

3.7365

3.2081

1.2323

-1.1992

-2.8679

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

340
 
Table 3.162: Table of thermodynamic data as a function of temperature for Acenaphtho[1,2,3­

cde]pyrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −41.181 458.615 458.615 ∞

100 85.396 319.244 677.123 −35.788 479.419 510.216 −266.504 

200 179.032 405.482 519.538 −22.811 468.408 545.399 −142.441 

250 233.356 451.229 501.269 −12.510 463.229 565.246 −118.099 

298.15 286.115 496.855 496.855 0.000 458.615 585.324 −102.544 

300 288.115 498.631 496.861 0.531 458.444 586.109 −102.048 

350 340.663 547.032 500.563 16.264 454.179 607.733 −90.697 

400 389.352 595.748 509.417 34.533 450.458 629.922 −82.258 

450 433.444 644.199 521.705 55.122 447.209 652.554 −75.745 

500 472.841 691.947 536.349 77.799 444.362 675.543 −70.572 

600 538.830 784.230 570.039 128.514 439.631 722.246 −62.876 

700 590.858 871.353 606.925 185.100 436.037 769.653 −57.431 

800 632.401 953.064 645.141 246.338 433.453 817.491 −53.376 

900 666.081 1029.561 683.652 311.319 431.750 865.594 −50.237 

1000 693.759 1101.218 721.864 379.354 430.809 913.855 −47.734 

1100 716.759 1168.452 759.439 449.915 430.480 962.189 −45.690 

1200 736.048 1231.669 796.184 522.583 430.656 1010.513 −43.986 

1300 752.349 1291.246 831.996 597.025 431.196 1058.817 −42.543 

1400 766.221 1347.523 866.828 672.972 431.999 1107.072 −41.305 

1500 778.099 1400.802 900.667 750.203 433.006 1155.265 −40.229 

1600 788.328 1451.354 933.518 828.537 434.114 1203.378 −39.285 

1700 797.186 1499.418 965.405 907.823 435.268 1251.401 −38.450 

1800 804.894 1545.207 996.354 987.936 436.409 1299.410 −37.707 

1900 811.636 1588.910 1026.400 1068.769 437.514 1347.310 −37.039 

2000 817.560 1630.695 1055.578 1150.236 438.545 1395.178 −36.438 

2100 822.787 1670.713 1083.924 1232.258 439.435 1442.985 −35.892 

2200 827.419 1709.098 1111.474 1314.773 440.188 1490.753 −35.394 

2300 831.540 1745.971 1138.265 1397.725 440.802 1538.492 −34.940 

2400 835.220 1781.441 1164.330 1481.067 441.218 1586.165 −34.521 

2500 838.519 1815.604 1189.701 1564.756 441.447 1633.922 −34.138 

2600 841.484 1848.550 1214.412 1648.759 441.462 1681.573 −33.783 

2700 844.160 1880.359 1238.491 1733.044 441.267 1729.293 −33.455 

2800 846.581 1911.104 1261.967 1817.583 440.840 1777.040 −33.150 

2900 848.778 1940.850 1284.867 1902.352 440.157 1824.762 −32.867 

3000 850.777 1969.659 1307.215 1987.332 439.259 1872.535 −32.603 

3100 852.601 1997.586 1329.037 2072.502 438.077 1920.273 −32.356 

3200 854.270 2024.682 1350.355 2157.847 436.650 1968.118 −32.126 

3300 855.800 2050.993 1371.190 2243.351 434.962 2016.048 −31.911 

3400 857.205 2076.562 1391.562 2329.003 432.990 2063.954 −31.708 

3500 858.500 2101.430 1411.490 2414.789 430.738 2111.908 −31.518 

3600 859.695 2125.631 1430.993 2500.699 428.226 2160.009 −31.340 

3700 860.799 2149.201 1450.087 2586.725 425.428 2208.194 −31.173 

3800 861.822 2172.171 1468.788 2672.856 422.321 2256.410 −31.016 

3900 862.772 2194.570 1487.112 2759.087 418.942 2304.663 −30.867 

4000 863.654 2216.425 1505.072 2845.409 415.276 2353.129 −30.728 

4100 864.476 2237.761 1522.684 2931.816 411.293 2401.627 −30.596 

4200 865.243 2258.602 1539.958 3018.302 407.017 2450.217 −30.472 

4300 865.959 2278.970 1556.909 3104.862 402.437 2498.834 −30.354 

4400 866.629 2298.886 1573.546 3191.492 397.561 2547.641 −30.244 

4500 867.256 2318.368 1589.882 3278.187 392.402 2596.609 −30.140 

4600 867.844 2337.436 1605.927 3364.942 386.913 2645.706 −30.042 

4700 868.397 2356.106 1621.690 3451.754 381.109 2694.825 −29.949 

4800 868.916 2374.394 1637.182 3538.620 375.029 2744.164 −29.862 

4900 869.405 2392.316 1652.410 3625.537 368.610 2793.513 −29.779 

5000 869.866 2409.885 1667.385 3712.500 361.931 2843.157 −29.702 

341
 
3.163. Coronene
 

Other names: Dibenzo[ghi,pqr]perylene 

Hexabenzobenzene 

Formula: C24H12 

Mass: 300.352 g/mol 

CAS Number: 191-07-1 

Point Group: D6h 

Length: 11.64 Å 

Width: 11.63 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.000 

Cartesian coordinates:

C -3.7358 -0.0276 0.0000 C 3.4963 -1.3164 0.0000 H -4.7624 -0.4116 0.0000

C -3.4963 1.3165 0.0000 C 3.7358 0.0277 0.0000 H -4.3270 2.0314 0.0000

C -2.1636 1.8222 0.0000 C 2.1637 -1.8222 0.0000 H -0.4043 4.7630 0.0000

C -1.0918 0.9195 0.0000 C 1.0918 -0.9196 0.0000 H -2.7377 3.9185 0.0000

C -0.6081 3.6861 0.0000 C 0.6081 -3.6861 0.0000 H 3.9227 2.7317 0.0000

C -1.8918 3.2215 0.0000 C 1.8919 -3.2215 0.0000 H 2.0246 4.3301 0.0000

C 0.4962 2.7848 0.0000 C -0.4963 -2.7849 0.0000 H 4.3270 -2.0313 0.0000

C 0.2504 1.4053 0.0000 C -0.2504 -1.4053 0.0000 H 4.7624 0.4117 0.0000

C 2.8882 2.3697 0.0000 C -1.3423 -0.4858 0.0000 H 0.4043 -4.7630 0.0000

C 1.8439 3.2491 0.0000 C -2.6599 -0.9627 0.0000 H 2.7377 -3.9185 0.0000

C 2.6599 0.9627 0.0000 C -2.8882 -2.3697 0.0000 H -3.9228 -2.7316 0.0000

C 1.3423 0.4858 0.0000 C -1.8440 -3.2492 0.0000 H -2.0246 -4.3302 0.0000

342
 
Table 3.163: Table of thermodynamic data as a function of temperature for Coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −40.585 306.608 306.608 ∞

100 81.865 293.505 647.680 −35.417 316.075 349.445 −182.528 

200 177.490 377.911 491.374 −22.693 304.811 387.317 −101.155 

250 232.200 423.364 473.192 −12.457 299.567 408.550 −85.360 

298.15 285.041 468.796 468.796 0.000 294.900 429.975 −75.328 

300 287.041 470.565 468.801 0.529 294.727 430.812 −75.009 

350 339.585 518.800 472.491 16.208 290.408 453.844 −67.731 

400 388.280 567.373 481.315 34.423 286.633 477.447 −62.347 

450 432.408 615.700 493.566 54.960 283.332 501.501 −58.212 

500 471.869 663.341 508.169 77.586 280.434 525.919 −54.941 

600 538.019 755.461 541.773 128.213 275.615 575.490 −50.100 

700 590.209 842.471 578.579 184.725 271.947 625.780 −46.695 

800 631.889 924.104 616.723 245.905 269.305 676.511 −44.171 

900 665.678 1000.548 655.170 310.840 267.556 727.512 −42.223 

1000 693.441 1072.168 693.327 378.840 266.580 778.677 −40.673 

1100 716.507 1139.374 730.854 449.372 266.222 829.917 −39.409 

1200 735.846 1202.572 767.557 522.018 266.376 881.150 −38.355 

1300 752.186 1262.134 803.333 596.442 266.898 932.365 −37.462 

1400 766.088 1318.400 838.133 672.374 267.686 983.532 −36.695 

1500 777.989 1371.670 871.942 749.593 268.681 1034.637 −36.029 

1600 788.237 1422.216 904.768 827.917 269.779 1085.664 −35.443 

1700 797.109 1470.275 936.631 907.194 270.924 1136.600 −34.923 

1800 804.829 1516.060 967.560 987.300 272.058 1187.524 −34.460 

1900 811.581 1559.760 997.587 1068.128 273.158 1238.339 −34.044 

2000 817.512 1601.543 1026.748 1149.589 274.183 1289.122 −33.668 

2100 822.746 1641.558 1055.079 1231.607 275.069 1339.844 −33.326 

2200 827.383 1679.942 1082.615 1314.118 275.818 1390.528 −33.015 

2300 831.509 1716.813 1109.393 1397.067 276.429 1441.183 −32.730 

2400 835.193 1752.281 1135.446 1480.405 276.841 1491.772 −32.467 

2500 838.494 1786.443 1160.806 1564.093 277.069 1542.445 −32.227 

2600 841.462 1819.389 1185.507 1648.093 277.081 1593.012 −32.003 

2700 844.140 1851.197 1209.576 1732.375 276.883 1643.648 −31.798 

2800 846.563 1881.941 1233.043 1816.913 276.455 1694.311 −31.607 

2900 848.762 1911.687 1255.935 1901.681 275.771 1744.949 −31.429 

3000 850.763 1940.495 1278.276 1986.658 274.870 1795.639 −31.264 

3100 852.588 1968.422 1300.090 2071.827 273.687 1846.293 −31.109 

3200 854.258 1995.517 1321.401 2157.171 272.259 1897.055 −30.966 

3300 855.789 2021.828 1342.230 2242.674 270.570 1947.901 −30.832 

3400 857.195 2047.397 1362.596 2328.324 268.596 1998.724 −30.706 

3500 858.491 2072.264 1382.518 2414.110 266.344 2049.594 −30.588 

3600 859.686 2096.465 1402.015 2500.019 263.831 2100.612 −30.478 

3700 860.791 2120.035 1421.104 2586.044 261.032 2151.713 −30.376 

3800 861.815 2143.004 1439.801 2672.175 257.925 2202.846 −30.280 

3900 862.765 2165.403 1458.120 2758.404 254.544 2254.016 −30.189 

4000 863.648 2187.258 1476.076 2844.725 250.877 2305.399 −30.105 

4100 864.470 2208.594 1493.683 2931.132 246.894 2356.813 −30.026 

4200 865.237 2229.434 1510.954 3017.618 242.618 2408.321 −29.951 

4300 865.953 2249.802 1527.901 3104.177 238.037 2459.854 −29.881 

4400 866.623 2269.718 1544.535 3190.807 233.161 2511.578 −29.816 

4500 867.251 2289.201 1560.867 3277.501 228.001 2563.462 −29.755 

4600 867.840 2308.268 1576.908 3364.256 222.512 2615.476 −29.699 

4700 868.392 2326.938 1592.669 3451.067 216.707 2667.512 −29.645 

4800 868.912 2345.226 1608.157 3537.933 210.627 2719.767 −29.596 

4900 869.402 2363.148 1623.383 3624.849 204.207 2772.033 −29.550 

5000 869.863 2380.717 1638.354 3711.812 197.528 2824.594 −29.508 

343
 
3.164. Cyclopent[b]indeno[4,5-g]phenanthrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

72088-81-4 

C2 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.31 Å 

10.51 Å 

5.138 Å 

1.362 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

4.9669

3.8294

2.7129

3.1593

4.5634

1.4337

1.2537

2.4106

3.6853

-0.0450

-0.0089

1.1283

2.3316

1.6101

0.6877

1.4198

2.6650

2.7733

0.7926

-0.4843

-1.2534

-0.5857

-1.1551

-2.6118

-3.2975

-2.6079

-0.2077

-0.2054

0.4159

0.7694

0.3767

0.5114

0.0551

-0.3983

-0.6111

0.0725

0.0993

-0.2170

-0.5372

C

C

C

C

C

C

C

C

C

C

C

H

H

-1.2222

-2.4021

-2.5017

-1.2707

-1.4131

-2.6292

-3.8536

-3.7337

-3.0619

-4.4188

-4.9230

-5.0609

-2.3855

-3.3390

-2.7035

-1.2773

-0.5190

0.8960

1.4722

0.7078

-0.6896

2.8472

2.8895

1.5591

3.7591

3.6632

0.4112

0.4938

0.2527

0.0298

-0.2689

-0.2770

0.0034

0.2614

-0.5375

-0.4115

-0.0777

-0.5352

-0.7804

H

H

H

H

H

H

H

H

H

H

H

H

-5.9739

5.1626

5.9471

2.5958

4.5063

0.6058

3.1993

-1.1435

-3.3234

-4.6430

-0.5170

1.1325

1.3196

3.6664

1.3663

3.4601

-1.1490

1.3769

-3.1926

-4.4208

-3.2481

-1.2697

1.4893

-4.3937

0.0669

0.5417

-0.6106

1.2526

-1.0693

0.9363

-0.8655

0.5690

0.7324

0.4571

-0.4997

-0.2358

344
 
Table 3.164: Table of thermodynamic data as a function of temperature for Cyclopent[b]indeno[4,5­

g]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.105 693.127 693.127 ∞

100 101.126 332.724 730.535 −39.781 715.406 754.927 −394.325 

200 198.861 431.121 556.262 −25.028 703.477 799.223 −208.731 

250 255.980 481.586 536.256 −13.667 697.961 823.799 −172.120 

298.15 311.537 531.438 531.438 0.000 693.127 848.487 −148.648 

300 313.640 533.372 531.444 0.578 692.950 849.450 −147.899 

350 368.742 585.905 535.467 17.653 688.578 875.890 −130.717 

400 419.485 638.511 545.062 37.379 684.857 902.902 −117.905 

450 465.150 690.606 558.347 59.517 681.695 930.352 −107.990 

500 505.732 741.758 574.140 83.809 679.002 958.146 −100.095 

600 573.329 840.192 610.357 137.901 674.719 1014.402 −88.310 

700 626.457 932.720 649.872 197.994 671.693 1071.277 −79.938 

800 668.926 1019.245 690.697 262.839 669.763 1128.495 −73.682 

900 703.491 1100.096 731.744 331.516 668.783 1185.892 −68.826 

1000 732.045 1175.740 772.403 403.337 668.624 1243.364 −64.945 

1100 755.903 1246.664 812.328 477.769 669.127 1300.827 −61.770 

1200 776.017 1313.322 851.328 554.393 670.181 1358.203 −59.120 

1300 793.100 1376.130 889.305 632.872 671.636 1415.484 −56.874 

1400 807.699 1435.453 926.217 712.930 673.387 1472.644 −54.944 

1500 820.247 1491.617 962.055 794.343 675.368 1529.674 −53.267 

1600 831.089 1544.909 996.832 876.923 677.471 1586.557 −51.795 

1700 840.505 1595.583 1030.575 960.514 679.635 1643.286 −50.491 

1800 848.720 1643.862 1063.316 1044.984 681.800 1699.944 −49.330 

1900 855.921 1689.947 1095.093 1130.224 683.939 1756.436 −48.287 

2000 862.259 1734.015 1125.945 1216.139 686.009 1812.839 −47.346 

2100 867.863 1776.223 1155.913 1302.651 687.943 1869.130 −46.491 

2200 872.836 1816.713 1185.035 1389.691 689.742 1925.334 −45.712 

2300 877.265 1855.612 1213.351 1477.200 691.402 1981.459 −44.999 

2400 881.226 1893.033 1240.896 1565.128 692.863 2037.473 −44.344 

2500 884.779 1929.080 1267.707 1653.432 694.137 2093.530 −43.741 

2600 887.978 1963.845 1293.817 1742.072 695.191 2149.437 −43.182 

2700 890.865 1997.412 1319.258 1831.017 696.032 2205.371 −42.665 

2800 893.480 2029.859 1344.060 1920.236 696.636 2261.298 −42.184 

2900 895.855 2061.255 1368.253 2009.705 696.979 2317.161 −41.736 

3000 898.017 2091.662 1391.862 2099.400 697.099 2373.039 −41.317 

3100 899.991 2121.141 1414.914 2189.302 696.929 2428.850 −40.925 

3200 901.797 2149.743 1437.433 2279.393 696.506 2484.735 −40.558 

3300 903.454 2177.519 1459.441 2369.657 695.813 2540.672 −40.215 

3400 904.978 2204.513 1480.960 2460.079 694.828 2596.558 −39.890 

3500 906.381 2230.766 1502.010 2550.648 693.554 2652.461 −39.585 

3600 907.676 2256.318 1522.609 2641.352 692.011 2708.482 −39.298 

3700 908.875 2281.204 1542.777 2732.180 690.171 2764.564 −39.028 

3800 909.985 2305.457 1562.530 2823.124 688.012 2820.647 −38.772 

3900 911.016 2329.108 1581.884 2914.174 685.569 2876.745 −38.529 

4000 911.974 2352.185 1600.854 3005.325 682.829 2933.033 −38.301 

4100 912.867 2374.715 1619.455 3096.567 679.761 2989.327 −38.084 

4200 913.699 2396.723 1637.700 3187.896 676.389 3045.692 −37.878 

4300 914.477 2418.232 1655.603 3279.305 672.700 3102.061 −37.682 

4400 915.205 2439.264 1673.175 3370.790 668.703 3158.602 −37.497 

4500 915.887 2459.839 1690.429 3462.345 664.411 3215.286 −37.321 

4600 916.526 2479.976 1707.375 3553.966 659.778 3272.076 −37.155 

4700 917.127 2499.694 1724.024 3645.649 654.817 3328.869 −36.995 

4800 917.692 2519.008 1740.386 3737.390 649.569 3385.865 −36.845 

4900 918.224 2537.936 1756.470 3829.186 643.970 3442.854 −36.701 

5000 918.726 2556.492 1772.285 3921.034 638.100 3500.126 −36.565 

345
 
3.165. Cyclopent[b]indeno[5,6-g]phenanthrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

72088-82-5 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.83 Å 

10.69 Å 

5.186 Å 

1.200 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-3.3847

-1.9971

-1.2450

-1.7716

-3.1602

-3.9501

-3.6642

-2.8177

-1.3865

-0.8567

-0.4853

0.8705

1.3992

-2.2747

-2.4122

-1.2668

0.0119

0.1608

-1.0077

1.5071

2.5703

2.4091

1.1137

3.4974

3.2677

1.9559

-0.1779

-0.0184

0.2244

0.1154

-0.0095

-0.1321

-0.0194

0.0495

0.0723

0.0522

0.0862

0.0743

-0.0099

C

C

C

C

C

C

C

C

C

C

C

H

H

0.5349

2.8411

3.3363

2.4788

1.0245

3.2675

4.6616

4.7103

-1.0337

0.2264

0.2031

5.4987

5.5853

0.8659

1.7607

0.5122

-0.6832

-0.5435

-1.7888

-1.3525

0.0065

-3.5154

-3.0395

-1.5787

-2.0435

0.6460

-0.0737

0.0077

-0.0252

-0.1399

-0.3638

-0.0787

0.0602

0.0805

-0.1528

0.0094

0.4113

0.1299

0.1697

H

H

H

H

H

H

H

H

H

H

H

H

2.9300

1.1773

0.4730

-1.3266

3.4900

0.8548

1.5678

-0.8784

-3.2118

-4.7486

-5.0363

-4.0094

-2.8276

-3.5738

-1.5262

-4.5394

2.6409

-0.6980

4.1128

4.5196

3.5930

1.6542

-0.8955

-3.1582

-0.1245

-0.0735

1.4950

-0.3779

0.0814

-1.4619

0.1170

0.1146

0.0687

-0.0741

-0.2242

-0.3412

346
 
Table 3.165: Table of thermodynamic data as a function of temperature for Cyclopent[b]indeno[5,6­

g]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −43.684 738.063 738.063 ∞

100 92.754 326.920 705.731 −37.881 762.241 802.343 −419.092 

200 189.188 419.109 539.264 −24.031 749.410 847.558 −221.355 

250 245.749 467.350 520.026 −13.169 743.396 872.792 −182.356 

298.15 301.130 515.380 515.380 0.000 738.063 898.211 −157.360 

300 303.234 517.249 515.386 0.559 737.867 899.203 −156.562 

350 358.547 568.189 519.282 17.118 732.978 926.491 −138.268 

400 409.775 619.463 528.600 36.345 728.759 954.423 −124.632 

450 456.085 670.451 541.534 58.013 725.127 982.854 −114.084 

500 497.391 720.685 556.945 81.870 721.999 1011.680 −105.687 

600 566.469 817.730 592.393 135.202 716.956 1070.117 −93.160 

700 620.947 909.304 631.193 194.678 713.313 1129.288 −84.267 

800 664.556 995.170 671.382 259.030 710.891 1188.883 −77.624 

900 700.042 1075.562 711.874 327.319 709.522 1248.711 −72.472 

1000 729.323 1150.882 752.049 398.833 709.055 1308.654 −68.356 

1100 753.749 1221.573 791.553 473.022 709.316 1368.615 −64.989 

1200 774.303 1288.064 830.186 549.454 710.177 1428.509 −62.180 

1300 791.727 1350.749 867.842 627.779 711.479 1488.322 −59.800 

1400 806.591 1409.980 904.470 707.714 713.106 1548.026 −57.756 

1500 819.347 1466.075 940.057 789.027 714.987 1607.606 −55.981 

1600 830.352 1519.314 974.611 871.525 717.009 1667.046 −54.422 

1700 839.896 1569.947 1008.154 955.048 719.106 1726.337 −53.043 

1800 848.215 1618.195 1040.716 1039.463 721.215 1785.560 −51.815 

1900 855.498 1664.255 1072.331 1124.657 723.309 1844.620 −50.711 

2000 861.903 1708.303 1103.036 1210.534 725.339 1903.593 −49.716 

2100 867.561 1750.495 1132.870 1297.013 727.240 1962.456 −48.812 

2200 872.578 1790.972 1161.870 1384.024 729.011 2021.234 −47.989 

2300 877.044 1829.860 1190.073 1471.510 730.647 2079.933 −47.236 

2400 881.035 1867.273 1217.515 1559.417 732.088 2138.523 −46.543 

2500 884.614 1903.312 1244.231 1647.703 733.344 2197.156 −45.906 

2600 887.833 1938.071 1270.253 1736.328 734.383 2255.640 −45.315 

2700 890.739 1971.634 1295.612 1825.259 735.210 2314.152 −44.769 

2800 893.369 2004.076 1320.338 1914.467 735.803 2372.657 −44.262 

2900 895.757 2035.468 1344.459 2003.925 736.135 2431.098 −43.788 

3000 897.930 2065.873 1368.002 2093.611 736.246 2489.555 −43.346 

3100 899.914 2095.348 1390.992 2183.505 736.067 2547.945 −42.932 

3200 901.728 2123.949 1413.452 2273.588 735.637 2606.409 −42.544 

3300 903.392 2151.722 1435.405 2363.845 734.938 2664.926 −42.181 

3400 904.922 2178.714 1456.872 2454.262 733.947 2723.392 −41.839 

3500 906.331 2204.966 1477.873 2544.826 732.667 2781.875 −41.516 

3600 907.631 2230.517 1498.426 2635.525 731.119 2840.476 −41.213 

3700 908.833 2255.401 1518.550 2726.349 729.275 2899.139 −40.928 

3800 909.947 2279.653 1538.262 2817.288 727.112 2957.802 −40.657 

3900 910.981 2303.303 1557.576 2908.336 724.666 3016.481 −40.400 

4000 911.943 2326.380 1576.509 2999.482 721.923 3075.349 −40.159 

4100 912.838 2348.909 1595.074 3090.722 718.852 3134.223 −39.930 

4200 913.673 2370.916 1613.286 3182.048 715.477 3193.169 −39.712 

4300 914.453 2392.425 1631.156 3273.455 711.785 3252.119 −39.505 

4400 915.183 2413.456 1648.698 3364.937 707.786 3311.240 −39.309 

4500 915.866 2434.030 1665.922 3456.490 703.492 3370.505 −39.123 

4600 916.507 2454.167 1682.839 3548.109 698.857 3429.876 −38.947 

4700 917.109 2473.884 1699.461 3639.790 693.894 3489.250 −38.778 

4800 917.676 2493.199 1715.797 3731.529 688.645 3548.827 −38.618 

4900 918.209 2512.126 1731.856 3823.324 683.043 3608.397 −38.465 

5000 918.711 2530.681 1747.647 3915.170 677.173 3668.250 −38.321 

347
 
3.166. Dibenzo[c,i]cyclopenta[a]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

63218-07-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.83 Å 

10.92 Å 

3.885 Å 

1.358 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-5.0558

-3.6336

-3.0070

-3.8101

-5.1733

-5.8029

-2.8506

-1.4758

-0.8390

-1.5970

0.5854

0.5900

-0.6876

-0.9169

-0.8503

0.4197

1.5938

1.4966

0.2276

-2.0321

-1.9801

-0.7305

0.4529

-0.3542

1.1257

1.6009

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

1.8493

3.0691

3.0325

1.7396

1.7677

2.9284

4.1943

4.2432

4.1902

3.6774

2.2102

1.5574

4.2311

1.7988

0.9731

-0.3864

-1.0806

-2.5294

-3.2163

-2.5301

-1.1826

1.9235

3.1827

3.1146

3.9845

4.1191

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

5.2382

-5.5375

-6.8967

-5.7959

-3.3152

-0.8833

-3.3631

-1.0079

5.2007

5.1093

0.8056

2.9361

1.6307

-1.9013

0.1787

2.3973

2.5718

-2.9044

-3.0011

2.6417

-0.6478

-3.1315

-3.0608

-4.3115

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

348
 
Table 3.166: Table of thermodynamic 

Dibenzo[c,i]cyclopenta[a]fluorene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

105.318 

200.469 

256.232 

S ◦

0.0 

345.274 

445.857 

496.531 

− G◦−H◦(298 K) 

T

∞

746.399 

571.154 

551.143 

H◦(T) − H◦(Tr) 

−46.730 

−40.112 

−25.059 

−13.653 

Δf H◦

648.829 

670.776 

659.147 

653.678 

Δf G◦

648.829 

709.043 

751.946 

775.779 

log Kf

∞

−370.358 

−196.384 

−162.087 

298.15 310.734 546.333 546.333 0.000 648.829 799.748 −140.110 

300 

350 

400 

450 

500 

312.802 

367.118 

417.340 

462.693 

503.117 

548.262 

600.603 

652.955 

704.778 

755.662 

546.339 

550.349 

559.905 

573.130 

588.848 

0.577 

17.589 

37.220 

59.241 

83.407 

648.651 

644.216 

640.400 

637.122 

634.301 

800.684 

826.384 

852.667 

879.401 

906.494 

−139.409 

−123.328 

−111.345 

−102.076 

−94.699 

600 

700 

800 

900 

1000 

570.681 

623.965 

666.654 

701.448 

730.216 

853.612 

945.741 

1031.948 

1112.544 

1187.985 

624.890 

664.216 

704.855 

745.727 

786.221 

137.233 

197.068 

261.674 

330.136 

401.763 

629.753 

626.469 

624.301 

623.105 

622.752 

961.384 

1016.938 

1072.870 

1129.010 

1185.248 

−83.694 

−75.883 

−70.050 

−65.525 

−61.910 

1100 

1200 

1300 

1400 

1500 

754.268 

774.554 

791.786 

806.516 

819.179 

1258.743 

1325.267 

1387.963 

1447.194 

1503.280 

825.995 

864.857 

902.708 

939.504 

975.236 

476.022 

552.492 

630.832 

710.766 

792.066 

623.082 

623.981 

625.298 

626.924 

628.793 

1241.495 

1297.670 

1353.762 

1409.744 

1465.603 

−58.952 

−56.485 

−54.394 

−52.597 

−51.036 

1600 

1700 

1800 

1900 

2000 

830.121 

839.625 

847.917 

855.186 

861.585 

1556.507 

1607.124 

1655.356 

1701.399 

1745.431 

1009.917 

1043.570 

1076.229 

1107.930 

1138.712 

874.544 

958.042 

1042.429 

1127.592 

1213.437 

630.794 

632.866 

634.946 

637.009 

639.009 

1521.324 

1576.896 

1632.402 

1687.747 

1743.007 

−49.665 

−48.451 

−47.370 

−46.398 

−45.522 

2100 

2200 

2300 

2400 

2500 

867.242 

872.262 

876.735 

880.734 

884.322 

1787.607 

1828.070 

1866.944 

1904.343 

1940.371 

1168.615 

1197.677 

1225.936 

1253.429 

1280.190 

1299.884 

1386.864 

1474.318 

1562.195 

1650.451 

640.878 

642.617 

644.222 

645.632 

646.858 

1798.157 

1853.225 

1908.215 

1963.097 

2018.024 

−44.726 

−44.000 

−43.336 

−42.725 

−42.163 

2600 

2700 

2800 

2900 

3000 

887.551 

890.467 

893.107 

895.505 

897.688 

1975.119 

2008.671 

2041.103 

2072.486 

2102.882 

1306.254 

1331.652 

1356.413 

1380.567 

1404.141 

1739.048 

1827.951 

1917.132 

2006.564 

2096.226 

647.868 

648.668 

649.234 

649.540 

649.626 

2072.802 

2127.610 

2182.412 

2237.151 

2291.906 

−41.642 

−41.160 

−40.713 

−40.295 

−39.905 

3100 

3200 

3300 

3400 

3500 

899.682 

901.506 

903.179 

904.717 

906.134 

2132.350 

2160.943 

2188.710 

2215.696 

2241.942 

1427.158 

1449.645 

1471.622 

1493.111 

1514.133 

2186.096 

2276.156 

2366.392 

2456.788 

2547.331 

649.424 

648.971 

648.251 

647.238 

645.939 

2346.596 

2401.360 

2456.178 

2510.945 

2565.730 

−39.539 

−39.197 

−38.877 

−38.575 

−38.291 

3600 

3700 

3800 

3900 

4000 

907.443 

908.653 

909.774 

910.815 

911.783 

2267.487 

2292.367 

2316.614 

2340.260 

2363.332 

1534.707 

1554.849 

1574.578 

1593.909 

1612.857 

2638.011 

2728.816 

2819.738 

2910.769 

3001.899 

644.372 

642.509 

640.328 

637.865 

635.106 

2620.634 

2675.600 

2730.566 

2785.549 

2840.722 

−38.024 

−37.772 

−37.533 

−37.307 

−37.095 

4100 

4200 

4300 

4400 

4500 

912.684 

913.525 

914.310 

915.045 

915.734 

2385.857 

2407.861 

2429.366 

2450.394 

2470.966 

1631.437 

1649.663 

1667.546 

1685.100 

1702.336 

3093.123 

3184.434 

3275.826 

3367.294 

3458.833 

632.019 

628.629 

624.923 

620.910 

616.602 

2895.902 

2951.153 

3006.409 

3061.836 

3117.407 

−36.893 

−36.702 

−36.520 

−36.348 

−36.185 

4600 

4700 

4800 

4900 

5000 

916.380 

916.987 

917.557 

918.095 

918.601 

2491.100 

2510.814 

2530.126 

2549.051 

2567.604 

1719.265 

1735.897 

1752.243 

1768.312 

1784.113 

3550.440 

3642.108 

3733.836 

3825.619 

3917.454 

611.954 

606.979 

601.717 

596.104 

590.222 

3173.084 

3228.766 

3284.650 

3340.527 

3396.688 

−36.031 

−35.883 

−35.744 

−35.610 

−35.484 

349
 
3.167. Dicyclopenta[a,c]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

15209-78-6 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.53 Å 

10.10 Å 

3.886 Å 

1.539 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

1.1417

2.4149

3.6914

3.6869

2.4051

1.1367

-0.0414

-1.2958

-1.3007

-0.0511

-2.5047

-3.7212

-3.7262

-0.7206

-1.4137

-0.6562

0.6817

1.4303

0.7284

-1.4051

-0.7152

0.7063

1.4048

-1.4128

-0.7232

0.6975

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-2.5144

-4.9722

-6.1462

-6.1512

-4.9819

2.7207

4.7643

4.1849

2.7016

4.7527

4.1648

2.0335

4.6858

1.3955

-1.4209

-0.7334

0.6911

1.3866

-2.7413

-1.6587

-2.8865

2.7599

1.6916

2.9153

-3.5856

-3.8525

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

5.8234

5.8136

4.6590

-7.1137

-7.1051

-4.9584

-4.9756

-2.5019

-2.5192

-0.0521

-0.0693

2.0085

-1.4110

1.4513

3.8848

1.2129

-1.2619

-2.5167

2.4825

-2.5098

2.4925

-2.5025

2.5021

3.5993

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

350
 
Table 3.167: Table of thermodynamic data as a function of temperature for Dicyclopenta[a,c]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.369 630.442 630.442 ∞

100 103.955 335.441 734.484 −39.904 652.598 691.847 −361.377 

200 199.367 435.143 560.028 −24.977 640.843 735.785 −192.163 

250 255.407 485.601 540.076 −13.619 635.325 760.159 −158.823 

298.15 310.122 535.278 535.278 0.000 630.442 784.658 −137.466 

300 312.197 537.203 535.284 0.576 630.263 785.613 −136.785 

350 366.635 589.461 539.286 17.561 625.801 811.869 −121.162 

400 416.908 641.752 548.829 37.169 621.962 838.711 −109.522 

450 462.276 693.525 562.037 59.170 618.664 866.007 −100.521 

500 502.702 744.365 577.737 83.314 615.822 893.663 −93.358 

600 570.281 842.241 613.741 137.100 611.233 949.687 −82.676 

700 623.605 934.312 653.032 196.896 607.911 1006.381 −75.096 

800 666.348 1020.473 693.637 261.469 605.709 1063.458 −69.435 

900 701.200 1101.037 734.478 329.903 604.486 1120.747 −65.045 

1000 730.020 1176.454 774.946 401.509 604.111 1178.136 −61.538 

1100 754.116 1247.196 814.696 475.750 604.423 1235.538 −58.670 

1200 774.438 1313.708 853.537 552.206 605.309 1292.868 −56.276 

1300 791.699 1376.397 891.369 630.536 606.616 1350.117 −54.247 

1400 806.452 1435.622 928.148 710.463 608.235 1407.256 −52.504 

1500 819.132 1491.704 963.866 791.758 610.098 1464.272 −50.989 

1600 830.089 1544.928 998.533 874.232 612.095 1521.150 −49.659 

1700 839.602 1595.544 1032.175 957.727 614.164 1577.880 −48.481 

1800 847.903 1643.775 1064.824 1042.112 616.243 1634.545 −47.432 

1900 855.178 1689.818 1096.516 1127.274 618.305 1691.047 −46.489 

2000 861.582 1733.849 1127.290 1213.118 620.303 1747.466 −45.638 

2100 867.242 1776.025 1157.185 1299.565 622.172 1803.775 −44.866 

2200 872.266 1816.488 1186.240 1386.546 623.912 1860.000 −44.161 

2300 876.740 1855.362 1214.492 1474.000 625.517 1916.148 −43.516 

2400 880.741 1892.762 1241.979 1561.878 626.928 1972.188 −42.923 

2500 884.330 1928.789 1268.736 1650.135 628.155 2028.274 −42.378 

2600 887.560 1963.538 1294.795 1738.732 629.166 2084.210 −41.871 

2700 890.476 1997.090 1320.188 1827.636 629.966 2140.176 −41.403 

2800 893.117 2029.523 1344.945 1916.818 630.533 2196.136 −40.969 

2900 895.515 2060.906 1369.095 2006.251 630.840 2252.033 −40.563 

3000 897.698 2091.303 1392.665 2095.914 630.928 2307.946 −40.184 

3100 899.692 2120.771 1415.679 2185.785 630.727 2363.794 −39.829 

3200 901.516 2149.364 1438.162 2275.846 630.274 2419.716 −39.497 

3300 903.189 2177.132 1460.137 2366.083 629.555 2475.692 −39.186 

3400 904.727 2204.118 1481.624 2456.480 628.544 2531.617 −38.893 

3500 906.144 2230.364 1502.643 2547.024 627.245 2587.560 −38.616 

3600 907.452 2255.910 1523.214 2637.705 625.679 2643.621 −38.357 

3700 908.662 2280.790 1543.354 2728.511 623.817 2699.745 −38.113 

3800 909.783 2305.037 1563.081 2819.434 621.637 2755.869 −37.881 

3900 910.824 2328.683 1582.410 2910.465 619.175 2812.010 −37.662 

4000 911.791 2351.755 1601.356 3001.596 616.417 2868.340 −37.456 

4100 912.692 2374.281 1619.934 3092.821 613.330 2924.677 −37.260 

4200 913.533 2396.285 1638.158 3184.133 609.941 2981.086 −37.074 

4300 914.318 2417.790 1656.040 3275.526 606.236 3037.500 −36.898 

4400 915.053 2438.818 1673.592 3366.995 602.224 3094.084 −36.731 

4500 915.741 2459.390 1690.826 3458.535 597.917 3150.813 −36.573 

4600 916.387 2479.524 1707.754 3550.142 593.270 3207.648 −36.423 

4700 916.994 2499.238 1724.385 3641.811 588.295 3264.487 −36.280 

4800 917.564 2518.550 1740.730 3733.539 583.034 3321.529 −36.145 

4900 918.101 2537.475 1756.797 3825.323 577.422 3378.564 −36.015 

5000 918.607 2556.029 1772.597 3917.158 571.541 3435.882 −35.894 

351
 
3.168. Cyclopent[i]indeno[5,6-a]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

222-88-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.60 Å 

9.747 Å 

3.888 Å 

1.703 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

4.4987

3.6774

4.6229

5.8950

5.8069

4.1040

2.7548

1.8138

2.3461

0.4580

-0.0621

0.8893

2.2132

2.5219

1.3082

0.1775

0.6810

2.1413

-1.1538

-1.3504

-0.2350

1.1172

-0.4694

-1.8283

-2.9246

-2.6976

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-0.5067

-1.8449

-2.3630

-1.3997

-2.7858

-4.1039

-4.6252

-3.7031

-5.2808

-6.3902

-5.9918

-7.4280

-6.6909

0.6067

0.3768

-0.9884

-2.0649

1.4897

1.2288

-0.1519

-1.2440

2.1035

1.3136

-0.0944

1.6408

-0.9278

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-5.2308

4.0939

6.8290

6.6786

-4.0934

-2.3938

-1.7841

-0.1134

0.4882

2.9278

4.8067

1.6368

3.1898

3.5310

0.1240

2.7924

-2.2681

2.5132

-3.0931

1.6369

-3.9448

-3.5293

-1.9946

1.9584

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

352
 
Table 3.168: Table of thermodynamic data as a function of temperature for Cyclopent[i]indeno[5,6­

a]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.715 690.240 690.240 ∞

100 103.116 346.066 747.731 −40.166 712.134 750.321 −391.919 

200 200.880 445.886 571.926 −25.208 700.410 793.203 −207.159 

250 257.826 496.785 551.785 −13.750 694.992 817.030 −170.705 

298.15 313.117 546.941 546.941 0.000 690.240 840.979 −147.333 

300 315.209 548.884 546.947 0.581 690.066 841.912 −146.587 

350 369.982 601.635 550.988 17.726 685.765 867.571 −129.475 

400 420.402 654.384 560.619 37.506 682.097 893.793 −116.715 

450 465.785 706.571 573.944 59.682 678.974 920.447 −106.840 

500 506.139 757.778 589.776 84.001 676.307 947.441 −98.976 

600 573.430 856.256 626.062 138.117 672.048 1002.093 −87.238 

700 626.397 948.786 665.629 198.210 669.023 1057.361 −78.900 

800 668.792 1035.298 706.492 263.045 667.083 1112.973 −72.668 

900 703.329 1116.131 747.567 331.707 666.088 1168.765 −67.832 

1000 731.877 1191.757 788.246 403.512 665.912 1224.634 −63.967 

1100 755.742 1262.665 828.186 477.927 666.398 1280.496 −60.804 

1200 775.868 1329.310 867.197 554.536 667.437 1336.273 −58.165 

1300 792.962 1392.106 905.183 633.000 668.878 1391.956 −55.928 

1400 807.574 1451.420 942.101 713.045 670.616 1447.519 −54.006 

1500 820.134 1507.576 977.945 794.446 672.585 1502.952 −52.336 

1600 830.987 1560.861 1012.726 877.015 674.677 1558.240 −50.870 

1700 840.413 1611.528 1046.472 960.596 676.831 1613.375 −49.572 

1800 848.636 1659.803 1079.215 1045.058 678.987 1668.438 −48.416 

1900 855.845 1705.884 1110.994 1130.290 681.119 1723.336 −47.377 

2000 862.190 1749.948 1141.848 1216.198 683.181 1778.146 −46.439 

2100 867.799 1792.152 1171.818 1302.703 685.108 1832.844 −45.589 

2200 872.777 1832.640 1200.941 1389.737 686.901 1887.455 −44.813 

2300 877.212 1871.536 1229.257 1477.241 688.556 1941.987 −44.103 

2400 881.177 1908.955 1256.803 1565.164 690.012 1996.409 −43.450 

2500 884.734 1945.000 1283.615 1653.462 691.281 2050.874 −42.850 

2600 887.935 1979.763 1309.725 1742.099 692.331 2105.189 −42.293 

2700 890.826 2013.329 1335.167 1831.039 693.167 2159.531 −41.778 

2800 893.443 2045.775 1359.969 1920.255 693.768 2213.867 −41.299 

2900 895.821 2077.169 1384.162 2009.720 694.107 2268.138 −40.853 

3000 897.985 2107.576 1407.772 2099.412 694.224 2322.424 −40.436 

3100 899.961 2137.053 1430.824 2189.311 694.051 2376.644 −40.045 

3200 901.769 2165.655 1453.343 2279.398 693.625 2430.938 −39.680 

3300 903.428 2193.429 1475.351 2369.659 692.930 2485.284 −39.338 

3400 904.953 2220.422 1496.869 2460.080 691.942 2539.579 −39.015 

3500 906.357 2246.675 1517.919 2550.646 690.665 2593.891 −38.711 

3600 907.654 2272.226 1538.519 2641.347 689.119 2648.321 −38.425 

3700 908.854 2297.112 1558.686 2732.174 687.278 2702.813 −38.156 

3800 909.965 2321.364 1578.439 2823.115 685.116 2757.305 −37.901 

3900 910.997 2345.014 1597.793 2914.164 682.672 2811.813 −37.659 

4000 911.956 2368.091 1616.763 3005.312 679.930 2866.510 −37.432 

4100 912.849 2390.621 1635.364 3096.553 676.860 2921.213 −37.216 

4200 913.683 2412.628 1653.609 3187.880 673.486 2975.987 −37.011 

4300 914.461 2434.137 1671.512 3279.288 669.796 3030.766 −36.816 

4400 915.190 2455.169 1689.084 3370.771 665.798 3085.716 −36.631 

4500 915.872 2475.743 1706.338 3462.324 661.504 3140.810 −36.457 

4600 916.513 2495.880 1723.284 3553.944 656.870 3196.009 −36.291 

4700 917.114 2515.597 1739.932 3645.625 651.907 3251.213 −36.132 

4800 917.680 2534.912 1756.294 3737.365 646.658 3306.618 −35.983 

4900 918.212 2553.839 1772.378 3829.160 641.057 3362.017 −35.839 

5000 918.714 2572.395 1788.193 3921.007 635.187 3417.699 −35.704 

353
 
3.169. Benz[a]indeno[2,1-c]naphthalene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

193-27-1 

C2 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.33 Å 

12.40 Å 

4.228 Å 

1.074 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-2.6671

-1.2953

-0.6337

-1.3349

-2.7264

-3.3763

0.8083

1.0355

-0.2609

-0.2609

1.0354

2.3023

2.3023

-1.6915

-1.7201

-2.9777

-4.1677

-4.1152

-2.8985

-2.7465

-1.4071

-0.6733

0.6733

1.4072

0.7041

-0.7039

0.2000

0.0398

-0.0731

-0.0787

0.0489

0.1963

-0.1296

-0.0535

0.0056

-0.0056

0.0535

0.0344

-0.0344

C

C

C

C

C

C

C

C

C

C

C

H

H

3.5183

4.7198

4.7198

3.5185

0.8080

-0.6339

-1.3353

-2.7267

-3.3765

-2.6673

-1.2955

1.5438

-4.4651

1.3914

0.6948

-0.6944

-1.3911

2.7466

2.9776

4.1676

4.1150

2.8983

1.6913

1.7199

-3.5468

2.8763

0.0719

0.0369

-0.0369

-0.0719

0.1296

0.0731

0.0787

-0.0489

-0.1963

-0.2000

-0.0398

-0.2062

-0.3146

H

H

H

H

H

H

H

H

H

H

H

H

-3.3045

-0.8145

-3.2083

1.5436

3.5231

5.6681

5.6682

3.5228

-0.8142

-3.3041

-4.4649

-3.2083

5.0450

5.1254

0.7500

3.5468

2.4863

1.2411

-1.2408

-2.4860

-5.1255

-5.0453

-2.8767

-0.7503

-0.0420

0.1731

-0.3490

0.2062

0.1278

0.0668

-0.0668

-0.1278

-0.1731

0.0420

0.3146

0.3490

354
 
Table 3.169: Table of thermodynamic data as a function of temperature for Benz[a]indeno[2,1­

c]naphthalene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.932 530.392 530.392 ∞

100 103.362 337.474 731.330 −39.386 553.066 592.113 −309.282 

200 196.615 436.112 559.232 −24.624 541.146 635.894 −166.075 

250 251.731 485.849 539.562 −13.428 535.466 660.238 −137.946 

298.15 305.947 534.830 534.830 0.000 530.392 684.741 −119.961 

300 308.010 536.729 534.836 0.568 530.205 685.698 −119.388 

350 362.306 588.327 538.787 17.339 525.529 711.994 −106.257 

400 412.677 640.045 548.213 36.732 521.476 738.907 −96.489 

450 458.275 691.332 561.272 58.527 517.971 766.301 −88.948 

500 498.990 741.765 576.808 82.478 514.936 794.077 −82.955 

600 567.168 839.017 612.479 135.923 510.006 850.394 −74.032 

700 621.021 930.649 651.456 195.435 506.400 907.434 −67.712 

800 664.198 1016.495 691.780 259.772 503.962 964.894 −63.000 

900 699.395 1096.827 732.371 328.010 502.542 1022.593 −59.349 

1000 728.491 1172.068 772.620 399.449 502.001 1080.413 −56.434 

1100 752.808 1242.675 812.176 473.549 502.172 1138.259 −54.050 

1200 773.308 1309.081 850.845 549.883 502.936 1196.047 −52.062 

1300 790.715 1371.685 888.525 628.107 504.138 1253.763 −50.376 

1400 805.588 1430.842 925.169 707.942 505.664 1311.377 −48.927 

1500 818.368 1486.868 960.765 789.155 507.445 1368.874 −47.667 

1600 829.408 1540.045 995.322 871.557 509.370 1426.239 −46.561 

1700 838.993 1590.622 1028.864 954.988 511.376 1483.459 −45.580 

1800 847.355 1638.820 1061.423 1039.315 513.396 1540.617 −44.707 

1900 854.682 1684.835 1093.032 1124.425 515.406 1597.617 −43.921 

2000 861.131 1728.841 1123.730 1210.222 517.357 1654.535 −43.211 

2100 866.831 1770.997 1153.556 1296.626 519.183 1711.345 −42.567 

2200 871.889 1811.441 1182.547 1383.567 520.883 1768.074 −41.979 

2300 876.394 1850.299 1210.740 1470.986 522.453 1824.728 −41.440 

2400 880.422 1887.685 1238.172 1558.830 523.830 1881.275 −40.944 

2500 884.034 1923.700 1264.878 1647.056 525.026 1937.869 −40.489 

2600 887.286 1958.437 1290.889 1735.625 526.009 1994.315 −40.065 

2700 890.221 1991.979 1316.238 1824.503 526.783 2050.792 −39.674 

2800 892.879 2024.403 1340.953 1913.660 527.325 2107.263 −39.311 

2900 895.293 2055.779 1365.065 2003.070 527.610 2163.672 −38.971 

3000 897.491 2086.168 1388.598 2092.711 527.675 2220.099 −38.655 

3100 899.497 2115.630 1411.577 2182.562 527.454 2276.460 −38.357 

3200 901.332 2144.217 1434.028 2272.605 526.983 2332.897 −38.080 

3300 903.016 2171.979 1455.971 2362.824 526.246 2389.387 −37.820 

3400 904.564 2198.960 1477.429 2453.204 525.218 2445.828 −37.575 

3500 905.990 2225.202 1498.421 2543.732 523.903 2502.287 −37.344 

3600 907.306 2250.743 1518.966 2634.398 522.322 2558.865 −37.127 

3700 908.524 2275.619 1539.081 2725.190 520.446 2615.505 −36.924 

3800 909.652 2299.863 1558.784 2816.100 518.253 2672.147 −36.730 

3900 910.699 2323.505 1578.090 2907.118 515.778 2728.805 −36.547 

4000 911.673 2346.574 1597.015 2998.237 513.007 2785.654 −36.376 

4100 912.580 2369.097 1615.573 3089.450 509.909 2842.509 −36.213 

4200 913.425 2391.099 1633.777 3180.751 506.509 2899.436 −36.059 

4300 914.216 2412.601 1651.640 3272.134 502.794 2956.368 −35.912 

4400 914.955 2433.627 1669.174 3363.592 498.772 3013.472 −35.774 

4500 915.647 2454.197 1686.392 3455.123 494.455 3070.720 −35.643 

4600 916.297 2474.329 1703.303 3546.721 489.799 3128.075 −35.520 

4700 916.907 2494.041 1719.918 3638.381 484.815 3185.433 −35.401 

4800 917.481 2513.352 1736.247 3730.101 479.546 3242.994 −35.290 

4900 918.022 2532.275 1752.300 3821.876 473.925 3300.549 −35.184 

5000 918.531 2550.827 1768.086 3913.704 468.036 3358.388 −35.084 

355
 
3.170. Benz[c]indeno[2,1-a]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

201-72-9 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.05 Å 

10.46 Å 

3.889 Å 

1.438 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.1994

-2.9639

-2.8472

-3.9873

-5.2364

-5.3425

-1.4129

-0.7198

0.7090

1.4145

0.7402

-0.7272

1.4179

-2.1880

-1.5702

-0.1483

0.6331

0.0020

-1.3818

0.1760

-1.1279

-1.1347

0.1625

1.3479

1.3549

2.6286

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.7374

-0.7011

-1.3927

-1.6210

1.6004

2.9488

4.1783

5.3290

5.2362

3.9932

2.8457

-1.4160

6.3136

3.7927

3.7996

2.6421

-2.1509

-2.1662

-1.5984

-2.2280

-1.4328

-0.0481

0.5950

-0.1755

-3.2198

-1.9118

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

6.1495

3.9408

4.2498

1.3852

2.5172

1.2603

-1.2148

-2.4920

-3.9244

-6.1439

-6.3316

-4.2814

0.5562

1.6916

-3.3199

-3.2332

2.6255

4.7547

4.7666

2.6494

1.7292

0.6150

-1.8514

-3.2791

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

356
 
Table 3.170: Table of thermodynamic data as a function of temperature for Benz[c]indeno[2,1­

a]fluorene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.631 601.189 601.189 ∞

100 105.027 344.279 742.793 −39.851 623.398 661.764 −345.663 

200 199.115 444.321 568.731 −24.882 611.685 704.792 −184.069 

250 254.392 494.638 548.862 −13.556 606.135 728.710 −152.252 

298.15 308.577 544.087 544.087 0.000 601.189 752.779 −131.881 

300 310.636 546.002 544.093 0.573 601.007 753.718 −131.231 

350 364.795 597.995 548.075 17.472 596.460 779.540 −116.338 

400 414.987 650.034 557.570 36.986 592.526 805.962 −105.246 

450 460.394 701.582 570.714 58.891 589.132 832.849 −96.673 

500 500.921 752.229 586.342 82.943 586.199 860.108 −89.853 

600 568.755 849.802 622.196 136.563 581.444 915.361 −79.688 

700 622.315 941.656 661.343 196.219 577.982 971.310 −72.479 

800 665.251 1027.659 701.817 260.673 575.661 1027.662 −67.098 

900 700.253 1108.102 742.540 329.006 574.335 1084.238 −62.926 

1000 729.194 1183.426 782.903 400.523 573.872 1140.926 −59.595 

1100 753.388 1254.094 822.560 474.687 574.107 1197.634 −56.870 

1200 773.790 1320.546 861.318 551.074 574.924 1254.278 −54.596 

1300 791.119 1383.185 899.076 629.342 576.170 1310.845 −52.669 

1400 805.929 1442.369 935.788 709.214 577.733 1367.307 −51.014 

1500 818.659 1498.418 971.445 790.459 579.546 1423.651 −49.575 

1600 829.659 1551.612 1006.057 872.888 581.498 1479.859 −48.311 

1700 839.210 1602.203 1039.649 956.343 583.527 1535.922 −47.192 

1800 847.544 1650.413 1072.252 1040.690 585.568 1591.922 −46.195 

1900 854.848 1696.437 1103.902 1125.817 587.595 1647.761 −45.299 

2000 861.278 1740.452 1134.637 1211.630 589.563 1703.519 −44.490 

2100 866.962 1782.614 1164.496 1298.048 591.402 1759.168 −43.756 

2200 872.006 1823.064 1193.518 1385.001 593.115 1814.735 −43.086 

2300 876.500 1861.927 1221.740 1472.431 594.695 1870.227 −42.473 

2400 880.517 1899.317 1249.198 1560.285 596.083 1925.610 −41.909 

2500 884.121 1935.336 1275.928 1648.520 597.288 1981.041 −41.391 

2600 887.365 1970.076 1301.962 1737.098 598.279 2036.323 −40.909 

2700 890.294 2003.621 1327.331 1825.983 599.060 2091.636 −40.464 

2800 892.946 2036.048 1352.067 1915.147 599.609 2146.943 −40.051 

2900 895.354 2067.425 1376.196 2004.564 599.900 2202.187 −39.665 

3000 897.547 2097.817 1399.747 2094.211 599.972 2257.449 −39.305 

3100 899.549 2127.280 1422.743 2184.067 599.756 2312.645 −38.967 

3200 901.381 2155.869 1445.208 2274.115 599.290 2367.917 −38.651 

3300 903.062 2183.632 1467.166 2364.338 598.558 2423.242 −38.356 

3400 904.607 2210.615 1488.637 2454.723 597.534 2478.518 −38.077 

3500 906.030 2236.858 1509.642 2545.256 596.224 2533.811 −37.814 

3600 907.344 2262.400 1530.199 2635.925 594.647 2589.223 −37.568 

3700 908.559 2287.277 1550.325 2726.721 592.774 2644.698 −37.336 

3800 909.685 2311.522 1570.039 2817.634 590.584 2700.174 −37.116 

3900 910.730 2335.165 1589.356 2908.655 588.113 2755.666 −36.907 

4000 911.702 2358.235 1608.291 2999.778 585.345 2811.348 −36.712 

4100 912.608 2380.759 1626.858 3090.994 582.250 2867.037 −36.526 

4200 913.452 2402.761 1645.071 3182.297 578.852 2922.798 −36.350 

4300 914.241 2424.264 1662.943 3273.682 575.140 2978.564 −36.182 

4400 914.979 2445.290 1680.485 3365.144 571.120 3034.502 −36.023 

4500 915.670 2465.860 1697.710 3456.676 566.806 3090.584 −35.874 

4600 916.319 2485.993 1714.629 3548.276 562.152 3146.772 −35.732 

4700 916.928 2505.706 1731.251 3639.939 557.170 3202.964 −35.596 

4800 917.501 2525.017 1747.587 3731.661 551.903 3259.358 −35.468 

4900 918.041 2543.941 1763.647 3823.438 546.284 3315.747 −35.346 

5000 918.549 2562.493 1779.439 3915.268 540.397 3372.419 −35.231 

357
 
3.171. Fluoreno[3,4-b]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

198-93-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.01 Å 

10.62 Å 

3.886 Å 

1.412 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

2.2352

2.6371

4.0256

4.9888

4.5665

3.2150

4.1672

2.9197

1.8924

0.5680

0.1626

1.1953

2.5076

2.1139

0.7909

0.4668

1.4584

2.7910

3.1117

-0.9892

-1.5369

-0.4738

-0.7726

-2.1857

-3.2137

-2.9152

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-1.1483

-2.1695

-1.7609

-0.4698

-3.5305

-4.0822

-5.3920

-5.6224

-4.5686

-3.2392

-3.0034

5.1234

-4.7784

-2.5479

-1.5406

-0.1218

0.2474

-1.6333

-0.2761

0.1667

1.5463

2.4518

2.0142

0.6542

-1.5090

3.5266

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-6.6530

-6.2257

-2.4106

-4.1374

-1.4543

-0.1717

0.8591

3.2814

6.0536

5.3137

2.9078

1.1695

1.9167

-0.5420

2.7294

-2.5369

-3.6006

1.3063

-4.2575

-3.6895

1.2062

3.5915

4.1628

2.3793

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

358
 
Table 3.171: Table of thermodynamic data as a function of temperature for Fluoreno[3,4-b]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.028 565.440 565.440 ∞

100 102.105 344.362 739.433 −39.507 587.992 626.350 −327.165 

200 197.431 442.655 566.569 −24.783 576.035 669.474 −174.845 

250 253.435 492.679 546.766 −13.522 570.420 693.484 −144.893 

298.15 308.066 542.001 542.001 0.000 565.440 717.651 −125.727 

300 310.137 543.913 542.007 0.572 565.256 718.594 −125.116 

350 364.532 595.850 545.985 17.453 560.690 744.522 −111.112 

400 414.829 647.861 555.471 36.956 556.747 771.052 −100.687 

450 460.275 699.394 568.606 58.855 553.346 798.048 −92.633 

500 500.816 750.029 584.225 82.902 550.407 825.416 −86.229 

600 568.669 847.584 620.064 136.512 545.643 880.891 −76.687 

700 622.267 939.427 659.197 196.161 542.174 937.062 −69.923 

800 665.252 1025.427 699.661 260.613 539.850 993.637 −64.877 

900 700.304 1105.873 740.376 328.948 538.527 1050.436 −60.964 

1000 729.287 1181.204 780.733 400.472 538.071 1107.347 −57.841 

1100 753.513 1251.883 820.385 474.647 538.318 1164.276 −55.286 

1200 773.938 1318.347 859.141 551.048 539.149 1221.141 −53.154 

1300 791.282 1380.999 896.897 629.332 540.410 1277.927 −51.347 

1400 806.100 1440.196 933.610 709.220 541.990 1334.608 −49.794 

1500 818.833 1496.256 969.267 790.483 543.821 1391.168 −48.444 

1600 829.833 1549.462 1003.881 872.929 545.790 1447.592 −47.258 

1700 839.381 1600.063 1037.474 956.401 547.836 1503.869 −46.207 

1800 847.711 1648.282 1070.079 1040.765 549.894 1560.082 −45.271 

1900 855.009 1694.315 1101.732 1125.909 551.938 1616.135 −44.430 

2000 861.433 1738.338 1132.469 1211.738 553.920 1672.104 −43.670 

2100 867.110 1780.508 1162.331 1298.171 555.775 1727.964 −42.980 

2200 872.148 1820.964 1191.356 1385.139 557.502 1783.742 −42.351 

2300 876.635 1859.834 1219.581 1472.582 559.097 1839.442 −41.774 

2400 880.646 1897.229 1247.042 1560.450 560.497 1895.035 −41.244 

2500 884.243 1933.253 1273.774 1648.697 561.715 1950.674 −40.756 

2600 887.481 1967.998 1299.811 1737.286 562.718 2006.165 −40.304 

2700 890.404 2001.548 1325.184 1826.183 563.511 2061.685 −39.885 

2800 893.051 2033.978 1349.922 1915.358 564.071 2117.199 −39.496 

2900 895.454 2065.359 1374.054 2004.785 564.372 2172.650 −39.133 

3000 897.642 2095.754 1397.607 2094.442 564.453 2228.118 −38.794 

3100 899.640 2125.221 1420.605 2184.307 564.247 2283.521 −38.476 

3200 901.468 2153.812 1443.073 2274.364 563.790 2338.998 −38.179 

3300 903.144 2181.578 1465.034 2364.596 563.065 2394.529 −37.901 

3400 904.685 2208.563 1486.507 2454.988 562.050 2450.010 −37.639 

3500 906.105 2234.808 1507.514 2545.529 560.747 2505.508 −37.392 

3600 907.415 2260.352 1528.073 2636.206 559.177 2561.125 −37.160 

3700 908.628 2285.231 1548.202 2727.009 557.312 2616.805 −36.942 

3800 909.751 2309.478 1567.918 2817.928 555.129 2672.485 −36.735 

3900 910.793 2333.123 1587.237 2908.956 552.664 2728.182 −36.539 

4000 911.762 2356.195 1606.173 3000.084 549.902 2784.068 −36.355 

4100 912.665 2378.720 1624.742 3091.306 546.813 2839.961 −36.181 

4200 913.507 2400.723 1642.957 3182.615 543.421 2895.926 −36.015 

4300 914.294 2422.227 1660.831 3274.006 539.714 2951.896 −35.858 

4400 915.030 2443.255 1678.375 3365.473 535.699 3008.037 −35.709 

4500 915.719 2463.826 1695.602 3457.010 531.390 3064.322 −35.569 

4600 916.366 2483.960 1712.522 3548.615 526.741 3120.713 −35.436 

4700 916.974 2503.674 1729.146 3640.282 521.764 3177.109 −35.309 

4800 917.545 2522.985 1745.484 3732.008 516.501 3233.707 −35.189 

4900 918.083 2541.910 1761.545 3823.790 510.887 3290.298 −35.074 

5000 918.590 2560.463 1777.338 3915.624 505.004 3347.173 −34.967 

359
 
3.172. Fluoreno[4,3-c]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

131238-65-8 

C2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.20 Å 

9.244 Å 

3.885 Å 

1.752 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-3.2050

-1.8166

-1.9126

-3.2177

-4.0529

-0.6126

0.6127

0.4865

-0.7079

1.8166

1.9126

0.7079

-0.4865

-0.2610

0.2198

1.6940

2.0859

0.8855

-0.4092

0.4092

1.8580

2.4785

-0.2198

-1.6939

-2.4785

-1.8580

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

3.2050

4.0529

3.2177

3.7597

5.1531

5.9737

5.4292

-3.7598

-5.1531

-5.9736

-5.4292

-5.6012

-7.0616

0.2610

-0.8856

-2.0859

1.5275

1.6504

0.5301

-0.7575

-1.5276

-1.6504

-0.5301

0.7575

-2.6497

-0.6539

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-6.0748

-3.1246

-3.6089

-0.7964

1.4172

0.7964

-1.4172

3.6080

3.1246

5.6011

7.0616

6.0749

1.6410

-2.4234

3.1017

3.5699

2.4435

-3.5699

-2.4435

-3.1020

2.4233

2.6497

0.6540

-1.6409

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

360
 
Table 3.172: Table of thermodynamic data as a function of temperature for Fluoreno[4,3-c]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.452 576.467 576.467 ∞

100 103.416 348.330 745.123 −39.679 598.848 636.809 −332.628 

200 198.287 447.328 571.606 −24.856 586.990 679.495 −177.462 

250 254.178 497.532 551.749 −13.554 581.415 703.266 −146.936 

298.15 308.678 546.973 546.973 0.000 576.467 727.196 −127.399 

300 310.745 548.889 546.979 0.573 576.285 728.130 −126.776 

350 365.015 600.910 550.964 17.481 571.747 753.807 −112.497 

400 415.210 652.979 560.464 37.006 567.824 780.082 −101.866 

450 460.574 704.551 573.615 58.921 564.441 806.822 −93.652 

500 501.047 755.214 589.251 82.982 561.515 833.931 −87.118 

600 568.788 852.801 625.119 136.609 556.768 888.886 −77.383 

700 622.292 944.656 664.277 196.265 553.306 944.535 −70.481 

800 665.200 1030.653 704.759 260.716 550.981 1000.586 −65.330 

900 700.191 1111.090 745.487 329.042 549.650 1056.864 −61.338 

1000 729.129 1186.407 785.854 400.553 549.180 1113.253 −58.149 

1100 753.325 1257.069 825.514 474.710 549.409 1169.663 −55.542 

1200 773.731 1323.516 864.273 551.092 550.220 1226.010 −53.366 

1300 791.065 1386.150 902.032 629.354 551.460 1282.280 −51.522 

1400 805.880 1445.331 938.745 709.221 553.018 1338.446 −49.937 

1500 818.614 1501.376 974.402 790.461 554.827 1394.494 −48.560 

1600 829.618 1554.568 1009.014 872.886 556.774 1450.407 −47.350 

1700 839.173 1605.157 1042.606 956.337 558.799 1506.174 −46.278 

1800 847.511 1653.364 1075.208 1040.680 560.837 1561.878 −45.324 

1900 854.818 1699.386 1106.858 1125.804 562.861 1617.423 −44.465 

2000 861.251 1743.400 1137.592 1211.615 564.825 1672.885 −43.690 

2100 866.937 1785.561 1167.451 1298.030 566.662 1728.240 −42.987 

2200 871.983 1826.009 1196.473 1384.981 568.372 1783.513 −42.345 

2300 876.478 1864.872 1224.694 1472.408 569.950 1838.709 −41.758 

2400 880.497 1902.261 1252.152 1560.260 571.336 1893.799 −41.217 

2500 884.103 1938.279 1278.881 1648.494 572.539 1948.935 −40.720 

2600 887.348 1973.018 1304.915 1737.069 573.528 2003.923 −40.258 

2700 890.278 2006.563 1330.284 1825.953 574.308 2058.941 −39.832 

2800 892.931 2038.989 1355.019 1915.115 574.856 2113.954 −39.435 

2900 895.340 2070.366 1379.148 2004.531 575.145 2168.905 −39.065 

3000 897.534 2100.757 1402.698 2094.176 575.216 2223.872 −38.720 

3100 899.537 2130.220 1425.694 2184.031 574.999 2278.775 −38.396 

3200 901.370 2158.808 1448.159 2274.078 574.531 2333.753 −38.094 

3300 903.051 2186.571 1470.117 2364.300 573.798 2388.784 −37.811 

3400 904.597 2213.553 1491.587 2454.684 572.773 2443.765 −37.543 

3500 906.020 2239.796 1512.592 2545.215 571.462 2498.765 −37.291 

3600 907.335 2265.338 1533.148 2635.884 569.883 2553.883 −37.055 

3700 908.550 2290.215 1553.275 2726.679 568.010 2609.064 −36.833 

3800 909.677 2314.459 1572.988 2817.591 565.819 2664.246 −36.622 

3900 910.723 2338.102 1592.305 2908.612 563.347 2719.445 −36.422 

4000 911.695 2361.172 1611.239 2999.733 560.579 2774.833 −36.235 

4100 912.600 2383.696 1629.806 3090.948 557.483 2830.229 −36.057 

4200 913.445 2405.697 1648.019 3182.251 554.085 2885.696 −35.888 

4300 914.234 2427.201 1665.890 3273.636 550.371 2941.169 −35.727 

4400 914.973 2448.227 1683.432 3365.096 546.351 2996.812 −35.576 

4500 915.664 2468.797 1700.657 3456.629 542.036 3052.600 −35.433 

4600 916.313 2488.929 1717.575 3548.228 537.381 3108.495 −35.297 

4700 916.923 2508.642 1734.198 3639.890 532.399 3164.393 −35.168 

4800 917.496 2527.953 1750.534 3731.611 527.132 3220.494 −35.045 

4900 918.036 2546.876 1766.593 3823.388 521.513 3276.589 −34.928 

5000 918.545 2565.428 1782.385 3915.217 515.625 3332.968 −34.819 

361
 
3.173. Fluoreno[2,3-a]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

223-66-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

17.37 Å 

8.647 Å 

3.886 Å 

2.009 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-5.0981

-3.9399

-4.0026

-5.2171

-6.3833

-6.3242

-2.5321

-1.7599

-2.6252

-2.1194

-0.6903

0.1646

-0.3250

-1.7812

-1.0264

0.3962

1.0531

0.2800

-1.1083

-1.4312

-0.3048

0.8908

2.1397

2.3102

1.2497

-0.1333

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

1.6040

2.4384

1.9438

0.5275

2.9963

4.2348

5.5577

6.5485

6.2195

4.8845

3.9000

-2.2018

7.6019

1.4773

0.4250

-0.9669

-1.1936

-1.8350

-1.0533

-1.4564

-0.4697

0.8804

1.2992

0.3313

-2.4687

-0.7690

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

7.0163

4.6277

5.8221

2.9633

1.9761

0.1600

-0.3018

-2.7644

-5.2656

-7.3573

-7.2530

-5.0572

1.6316

2.3632

-2.5182

-2.9229

2.5087

-2.2263

3.3358

3.0247

2.1465

0.7802

-1.6884

-2.8746

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

362
 
Table 3.173: Table of thermodynamic data as a function of temperature for Fluoreno[2,3-a]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.023 567.404 567.404 ∞

100 102.593 343.233 738.383 −39.515 589.949 628.420 −328.246 

200 197.411 441.733 565.552 −24.764 578.019 671.642 −175.411 

250 253.220 491.729 545.766 −13.509 572.397 695.699 −145.355 

298.15 307.781 541.006 541.006 0.000 567.404 719.912 −126.123 

300 309.852 542.916 541.012 0.571 567.221 720.857 −125.510 

350 364.259 594.809 544.986 17.438 562.641 746.837 −111.457 

400 414.609 646.787 554.464 36.929 558.684 773.419 −100.996 

450 460.122 698.297 567.591 58.818 555.274 800.470 −92.914 

500 500.731 748.920 583.201 82.859 552.330 827.893 −86.488 

600 568.702 846.470 619.025 136.467 547.563 883.479 −76.912 

700 622.387 938.326 658.148 196.124 544.102 939.761 −70.124 

800 665.434 1024.345 698.606 260.591 541.794 996.445 −65.060 

900 700.527 1104.816 739.320 328.947 540.491 1053.352 −61.134 

1000 729.535 1180.172 779.678 400.494 540.059 1110.367 −57.998 

1100 753.773 1250.875 819.334 474.695 540.331 1167.398 −55.434 

1200 774.202 1317.362 858.094 551.122 541.188 1224.362 −53.294 

1300 791.542 1380.035 895.856 629.433 542.475 1281.246 −51.480 

1400 806.354 1439.250 932.574 709.347 544.081 1338.022 −49.921 

1500 819.078 1495.328 968.239 790.634 545.936 1394.676 −48.566 

1600 830.066 1548.549 1002.859 873.104 547.930 1451.192 −47.376 

1700 839.603 1599.165 1036.459 956.599 549.998 1507.560 −46.321 

1800 847.921 1647.396 1069.071 1040.984 552.078 1563.862 −45.381 

1900 855.208 1693.440 1100.730 1126.149 554.142 1620.002 −44.536 

2000 861.621 1737.473 1131.474 1211.997 556.144 1676.059 −43.773 

2100 867.287 1779.651 1161.343 1298.448 558.018 1732.005 −43.080 

2200 872.314 1820.116 1190.374 1385.433 559.762 1787.868 −42.448 

2300 876.792 1858.993 1218.604 1472.893 561.372 1843.653 −41.870 

2400 880.793 1896.395 1246.071 1560.776 562.788 1899.330 −41.337 

2500 884.383 1932.424 1272.809 1649.038 564.020 1955.051 −40.848 

2600 887.613 1967.175 1298.851 1737.640 565.037 2010.625 −40.393 

2700 890.529 2000.729 1324.229 1826.550 565.842 2066.227 −39.973 

2800 893.168 2033.164 1348.972 1915.737 566.414 2121.823 −39.582 

2900 895.565 2064.549 1373.109 2005.175 566.727 2177.355 −39.218 

3000 897.748 2094.947 1396.666 2094.843 566.819 2232.904 −38.878 

3100 899.740 2124.417 1419.669 2184.718 566.623 2288.387 −38.558 

3200 901.562 2153.012 1442.142 2274.785 566.175 2343.945 −38.260 

3300 903.234 2180.781 1464.106 2365.026 565.460 2399.556 −37.981 

3400 904.771 2207.768 1485.583 2455.427 564.454 2455.116 −37.717 

3500 906.186 2234.016 1506.594 2545.976 563.160 2510.694 −37.469 

3600 907.493 2259.562 1527.156 2636.661 561.597 2566.390 −37.237 

3700 908.702 2284.443 1547.289 2727.471 559.740 2622.148 −37.017 

3800 909.821 2308.692 1567.008 2818.398 557.564 2677.907 −36.810 

3900 910.861 2332.339 1586.330 2909.433 555.105 2733.682 −36.613 

4000 911.827 2355.412 1605.270 3000.568 552.350 2789.647 −36.428 

4100 912.727 2377.938 1623.842 3091.796 549.268 2845.618 −36.253 

4200 913.566 2399.943 1642.059 3183.111 545.882 2901.661 −36.087 

4300 914.351 2421.449 1659.936 3274.508 542.180 2957.709 −35.928 

4400 915.084 2442.478 1677.483 3365.980 538.171 3013.928 −35.779 

4500 915.771 2463.050 1694.712 3457.523 533.867 3070.291 −35.638 

4600 916.416 2483.185 1711.635 3549.133 529.223 3126.760 −35.505 

4700 917.022 2502.900 1728.261 3640.805 524.251 3183.232 −35.377 

4800 917.591 2522.213 1744.601 3732.536 518.993 3239.908 −35.257 

4900 918.127 2541.138 1760.665 3824.322 513.383 3296.576 −35.141 

5000 918.633 2559.692 1776.460 3916.160 507.505 3353.528 −35.033 

363
 
3.174. Benz[b]indeno[2,1-h]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

102634-38-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

17.87 Å 

8.387 Å 

3.883 Å 

2.131 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-5.7076

-4.3767

-4.0117

-4.9759

-6.3193

-6.6773

-3.1548

-2.0829

-0.6677

0.1759

-0.2893

-1.7054

-2.5486

-1.3900

-1.0148

0.3614

1.3502

0.9601

-0.3827

-1.8227

-0.9810

-1.2624

-0.2124

1.1948

1.4770

0.4273

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.7774

2.0073

3.3152

4.3223

3.9611

2.5840

1.6389

5.6965

6.6627

6.3015

4.9809

7.0893

7.7235

2.0412

1.2451

1.6281

0.6153

-0.7505

-1.1324

-0.1527

0.9676

-0.0046

-1.3691

-1.7362

-2.1296

0.2667

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

5.9713

4.6948

3.6056

2.3121

0.7618

-2.0513

-0.3214

-3.1467

-4.6963

-7.0999

-7.7368

-5.9943

2.0286

-2.7942

2.6841

-2.1937

3.1299

2.5157

-2.3009

-2.9112

2.4084

1.7281

-0.6594

-2.4460

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

364
 
Table 3.174: Table of thermodynamic data as a function of temperature for Benz[b]indeno[2,1­

h]fluorene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.662 518.400 518.400 ∞

100 100.950 340.684 733.498 −39.281 541.178 579.904 −302.904 

200 196.273 438.201 561.546 −24.669 529.108 623.439 −162.822 

250 252.270 487.965 541.830 −13.466 523.435 647.678 −135.322 

298.15 306.939 537.084 537.084 0.000 518.400 672.077 −117.743 

300 309.012 538.989 537.090 0.570 518.214 673.029 −117.182 

350 363.470 590.757 541.054 17.396 513.594 699.208 −104.349 

400 413.839 642.631 550.511 36.848 509.599 725.996 −94.803 

450 459.363 694.051 563.610 58.699 506.150 753.256 −87.434 

500 499.984 744.595 579.190 82.702 503.168 780.894 −81.578 

600 568.003 842.013 614.950 136.238 498.328 836.919 −72.859 

700 621.757 933.765 654.011 195.828 494.801 893.653 −66.684 

800 664.880 1019.706 694.411 260.236 492.434 950.797 −62.079 

900 700.046 1100.116 735.071 328.540 491.079 1008.170 −58.511 

1000 729.119 1175.424 775.382 400.043 490.602 1065.658 −55.663 

1100 753.414 1246.090 814.995 474.205 490.835 1123.166 −53.334 

1200 773.890 1312.548 853.716 550.598 491.659 1180.610 −51.390 

1300 791.271 1375.198 891.444 628.880 492.917 1237.976 −49.741 

1400 806.117 1434.395 928.132 708.768 494.498 1295.237 −48.325 

1500 818.869 1490.457 963.768 790.033 496.331 1352.377 −47.093 

1600 829.881 1543.665 998.363 872.484 498.305 1409.381 −46.011 

1700 839.439 1594.270 1031.940 955.961 500.356 1466.238 −45.051 

1800 847.773 1642.492 1064.531 1040.331 502.420 1523.030 −44.196 

1900 855.075 1688.529 1096.170 1125.482 504.470 1579.661 −43.427 

2000 861.501 1732.555 1126.897 1211.317 506.460 1636.209 −42.733 

2100 867.178 1774.728 1156.749 1297.757 508.321 1692.647 −42.101 

2200 872.215 1815.188 1185.765 1384.731 510.055 1749.002 −41.526 

2300 876.701 1854.060 1213.982 1472.181 511.656 1805.281 −40.998 

2400 880.710 1891.459 1241.436 1560.056 513.063 1861.451 −40.513 

2500 884.306 1927.485 1268.161 1648.310 514.287 1917.667 −40.067 

2600 887.542 1962.233 1294.192 1736.905 515.296 1973.734 −39.652 

2700 890.463 1995.784 1319.559 1825.808 516.095 2029.830 −39.269 

2800 893.107 2028.217 1344.293 1914.988 516.661 2085.921 −38.913 

2900 895.509 2059.600 1368.420 2004.421 516.967 2141.948 −38.580 

3000 897.695 2089.996 1391.969 2094.083 517.054 2197.992 −38.270 

3100 899.690 2119.465 1414.964 2183.953 516.853 2253.970 −37.978 

3200 901.516 2148.058 1437.428 2274.015 516.401 2310.023 −37.706 

3300 903.190 2175.825 1459.385 2364.252 515.681 2366.130 −37.452 

3400 904.730 2202.811 1480.856 2454.649 514.670 2422.185 −37.212 

3500 906.148 2229.058 1501.860 2545.193 513.372 2478.259 −36.985 

3600 907.456 2254.603 1522.416 2635.875 511.806 2534.451 −36.773 

3700 908.667 2279.483 1542.542 2726.681 509.945 2590.705 −36.573 

3800 909.788 2303.731 1562.256 2817.605 507.766 2646.960 −36.384 

3900 910.829 2327.377 1581.573 2908.636 505.304 2703.232 −36.205 

4000 911.797 2350.449 1600.507 2999.768 502.546 2759.692 −36.037 

4100 912.699 2372.975 1619.074 3090.994 499.460 2816.160 −35.878 

4200 913.539 2394.979 1637.287 3182.306 496.072 2872.699 −35.727 

4300 914.325 2416.485 1655.159 3273.700 492.367 2929.243 −35.583 

4400 915.060 2437.513 1672.702 3365.169 488.356 2985.959 −35.447 

4500 915.748 2458.085 1689.927 3456.710 484.050 3042.818 −35.319 

4600 916.394 2478.219 1706.846 3548.318 479.403 3099.783 −35.198 

4700 917.000 2497.934 1723.468 3639.988 474.429 3156.753 −35.083 

4800 917.571 2517.246 1739.805 3731.716 469.169 3213.925 −34.974 

4900 918.108 2536.171 1755.865 3823.501 463.557 3271.090 −34.870 

5000 918.614 2554.724 1771.657 3915.337 457.676 3328.539 −34.772 

365
 
3.175. Fluoreno[2,1-a]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

221-15-8 

C2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

17.20 Å 

7.970 Å 

3.884 Å 

2.158 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.9636

-3.8869

-4.0815

-5.3566

-6.4416

-6.2497

-2.7696

-1.8070

-0.3643

0.3643

-0.2841

-1.7211

-2.4431

-1.4110

-0.5464

0.8641

1.3985

0.5161

-0.8601

1.5154

0.5463

0.6364

-0.6364

-1.8345

-1.9229

-0.7853

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.2840

1.7210

2.4431

1.8070

2.7695

4.0815

5.3565

6.4417

6.2498

4.9636

3.8870

7.4597

7.1180

1.8345

1.9230

0.7853

-0.5463

-1.5154

-0.8641

-1.3986

-0.5162

0.8601

1.4110

0.5464

-0.9198

1.5274

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

4.8148

5.5129

2.6319

2.1965

-0.2849

-2.1966

0.2849

-2.6317

-5.5130

-7.4596

-7.1179

-4.8147

2.4953

-2.4815

-2.5956

2.9094

2.7720

-2.9094

-2.7719

2.5956

2.4815

0.9197

-1.5275

-2.4953

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

366
 
Table 3.175: Table of thermodynamic data as a function of temperature for Fluoreno[2,1-a]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.247 584.961 584.961 ∞

100 103.725 339.999 736.301 −39.630 607.391 646.184 −337.525 

200 197.961 439.142 563.091 −24.790 595.549 689.691 −180.125 

250 253.456 489.225 543.289 −13.516 589.947 713.875 −149.153 

298.15 307.846 538.527 538.527 0.000 584.961 738.208 −129.328 

300 309.912 540.437 538.533 0.571 584.777 739.158 −128.696 

350 364.255 592.333 542.507 17.439 580.198 765.260 −114.207 

400 414.602 644.310 551.986 36.930 576.242 791.967 −103.418 

450 460.138 695.821 565.113 58.819 572.832 819.141 −95.082 

500 500.776 746.447 580.723 82.862 569.889 846.689 −88.451 

600 568.791 844.010 616.549 136.476 565.128 902.521 −78.570 

700 622.495 935.880 655.676 196.143 561.677 959.049 −71.564 

800 665.544 1021.915 696.138 260.621 559.380 1015.976 −66.335 

900 700.629 1102.398 736.856 328.988 558.088 1073.125 −62.281 

1000 729.626 1177.764 777.219 400.545 557.666 1130.381 −59.044 

1100 753.852 1248.475 816.880 474.754 557.946 1187.653 −56.396 

1200 774.270 1314.969 855.645 551.189 558.811 1244.857 −54.186 

1300 791.601 1377.646 893.411 629.505 560.104 1301.980 −52.313 

1400 806.405 1436.866 930.134 709.425 561.716 1358.994 −50.704 

1500 819.121 1492.947 965.802 790.717 563.576 1415.886 −49.305 

1600 830.104 1546.171 1000.426 873.191 565.573 1472.640 −48.076 

1700 839.636 1596.788 1034.030 956.689 567.645 1529.246 −46.987 

1800 847.949 1645.021 1066.645 1041.078 569.728 1585.786 −46.017 

1900 855.233 1691.067 1098.306 1126.245 571.795 1642.164 −45.145 

2000 861.643 1735.101 1129.053 1212.095 573.799 1698.457 −44.358 

2100 867.307 1777.281 1158.924 1298.549 575.675 1754.640 −43.643 

2200 872.332 1817.746 1187.957 1385.536 577.420 1810.740 −42.992 

2300 876.807 1856.623 1216.190 1472.997 579.033 1866.763 −42.395 

2400 880.808 1894.026 1243.659 1560.881 580.450 1922.676 −41.845 

2500 884.396 1930.056 1270.399 1649.145 581.683 1978.635 −41.340 

2600 887.624 1964.807 1296.442 1737.748 582.701 2034.445 −40.872 

2700 890.539 1998.362 1321.822 1826.659 583.508 2090.284 −40.438 

2800 893.178 2030.797 1346.566 1915.847 584.081 2146.116 −40.035 

2900 895.574 2062.182 1370.704 2005.287 584.394 2201.886 −39.659 

3000 897.756 2092.581 1394.263 2094.955 584.488 2257.671 −39.309 

3100 899.747 2122.051 1417.267 2184.831 584.292 2313.391 −38.980 

3200 901.570 2150.646 1439.741 2274.899 583.845 2369.185 −38.672 

3300 903.241 2178.415 1461.706 2365.140 583.131 2425.032 −38.384 

3400 904.777 2205.403 1483.184 2455.542 582.125 2480.829 −38.113 

3500 906.192 2231.651 1504.196 2546.092 580.832 2536.643 −37.857 

3600 907.498 2257.197 1524.759 2636.777 579.270 2592.576 −37.617 

3700 908.707 2282.079 1544.893 2727.588 577.413 2648.571 −37.390 

3800 909.826 2306.327 1564.613 2818.515 575.237 2704.566 −37.176 

3900 910.865 2329.974 1583.935 2909.551 572.779 2760.578 −36.973 

4000 911.831 2353.047 1602.876 3000.686 570.025 2816.779 −36.783 

4100 912.731 2375.574 1621.449 3091.915 566.942 2872.987 −36.602 

4200 913.570 2397.579 1639.667 3183.230 563.557 2929.266 −36.430 

4300 914.354 2419.085 1657.544 3274.627 559.856 2985.550 −36.266 

4400 915.088 2440.114 1675.091 3366.099 555.847 3042.006 −36.112 

4500 915.775 2460.686 1692.321 3457.643 551.544 3098.605 −35.967 

4600 916.419 2480.821 1709.245 3549.253 546.900 3155.310 −35.829 

4700 917.025 2500.537 1725.872 3640.925 541.928 3212.019 −35.697 

4800 917.594 2519.849 1742.212 3732.656 536.670 3268.931 −35.572 

4900 918.130 2538.775 1758.276 3824.443 531.061 3325.836 −35.453 

5000 918.635 2557.329 1774.072 3916.281 525.182 3383.024 −35.341 

367
 
3.176. Pentaleno[1,2-b:4,5-b'

]dinaphthalene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

155121-10-1 

C2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

17.88 Å 

7.848 Å 

3.883 Å 

2.279 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-5.6151

-4.3073

-4.1467

-5.2969

-6.5517

-6.7122

-2.8375

-1.7623

-1.9247

-3.1631

-0.5923

0.3305

-0.3304

-1.2728

-0.7260

0.6769

1.5053

0.9515

-0.4497

1.2542

0.4219

-1.0214

-1.5847

-1.6574

-0.6724

0.6723

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.5923

1.9247

3.1631

4.3073

4.1468

2.8375

1.7623

5.6151

6.7121

6.5517

5.2969

7.4404

7.7224

1.6573

1.0213

1.5847

0.7260

-0.6768

-1.2542

-0.4220

1.2729

0.4498

-0.9515

-1.5052

-1.5910

0.8719

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

5.7343

5.1665

3.3013

2.7252

0.4398

-0.4394

-2.7251

-3.3014

-5.1665

-7.4404

-7.7225

-5.7343

2.3624

-2.5934

2.6712

-2.3435

2.7348

-2.7349

2.3434

-2.6712

2.5935

1.5911

-0.8718

-2.3623

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

368
 
Table 3.176: Table of thermodynamic data as a function of temperature for Pentaleno[1,2-b:4,5­

b'

]dinaphthalene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.846 502.909 502.909 ∞

100 101.718 339.782 733.035 −39.325 525.644 564.460 −294.837 

200 196.384 437.634 560.977 −24.669 513.619 608.062 −158.806 

250 252.244 487.404 541.263 −13.465 507.947 632.330 −132.115 

298.15 306.908 536.517 536.517 0.000 502.909 656.756 −115.058 

300 308.983 538.422 536.523 0.570 502.724 657.709 −114.515 

350 363.487 590.189 540.487 17.396 498.103 683.916 −102.067 

400 413.907 642.069 549.944 36.850 494.110 710.732 −92.810 

450 459.470 693.499 563.044 58.705 490.666 738.021 −85.665 

500 500.116 744.055 578.626 82.715 487.690 765.686 −79.989 

600 568.154 841.500 614.392 136.264 482.865 821.764 −71.539 

700 621.908 933.275 653.461 195.870 479.352 878.547 −65.557 

800 665.023 1019.236 693.870 260.292 477.000 935.739 −61.096 

900 700.179 1099.662 734.539 328.610 475.659 993.159 −57.640 

1000 729.242 1174.984 774.858 400.126 475.195 1050.691 −54.881 

1100 753.527 1245.661 814.479 474.300 475.440 1108.243 −52.625 

1200 773.995 1312.129 853.209 550.704 476.275 1165.729 −50.742 

1300 791.367 1374.786 890.943 628.996 477.543 1223.137 −49.145 

1400 806.205 1433.990 927.637 708.893 479.133 1280.438 −47.773 

1500 818.951 1490.058 963.280 790.167 480.974 1337.619 −46.579 

1600 829.956 1543.271 997.880 872.625 482.956 1394.662 −45.530 

1700 839.508 1593.881 1031.463 956.110 485.014 1451.558 −44.600 

1800 847.838 1642.107 1064.059 1040.486 487.085 1508.389 −43.771 

1900 855.135 1688.147 1095.703 1125.643 489.141 1565.059 −43.026 

2000 861.556 1732.176 1126.434 1211.484 491.137 1621.645 −42.352 

2100 867.230 1774.352 1156.290 1297.929 493.004 1678.121 −41.740 

2200 872.263 1814.814 1185.310 1384.909 494.742 1734.514 −41.182 

2300 876.745 1853.688 1213.530 1472.364 496.348 1790.829 −40.670 

2400 880.752 1891.088 1240.987 1560.242 497.760 1847.037 −40.199 

2500 884.345 1927.116 1267.716 1648.500 498.988 1903.289 −39.766 

2600 887.578 1961.865 1293.750 1737.099 500.001 1959.393 −39.364 

2700 890.497 1995.418 1319.120 1826.005 500.803 2015.526 −38.992 

2800 893.140 2027.852 1343.856 1915.189 501.372 2071.654 −38.646 

2900 895.539 2059.236 1367.986 2004.625 501.682 2127.717 −38.324 

3000 897.723 2089.634 1391.537 2094.290 501.771 2183.798 −38.023 

3100 899.717 2119.103 1414.534 2184.164 501.573 2239.812 −37.740 

3200 901.541 2147.697 1437.001 2274.228 501.123 2295.901 −37.476 

3300 903.215 2175.465 1458.960 2364.467 500.406 2352.043 −37.229 

3400 904.753 2202.452 1480.432 2454.866 499.398 2408.135 −36.996 

3500 906.169 2228.699 1501.438 2545.413 498.102 2464.245 −36.776 

3600 907.477 2254.245 1521.996 2636.096 496.538 2520.472 −36.570 

3700 908.686 2279.126 1542.124 2726.905 494.679 2576.763 −36.377 

3800 909.807 2303.374 1561.839 2817.831 492.501 2633.053 −36.193 

3900 910.847 2327.020 1581.157 2908.864 490.042 2689.360 −36.019 

4000 911.814 2350.093 1600.094 2999.998 487.285 2745.857 −35.856 

4100 912.715 2372.619 1618.662 3091.225 484.201 2802.360 −35.702 

4200 913.555 2394.624 1636.876 3182.539 480.814 2858.935 −35.555 

4300 914.340 2416.129 1654.749 3273.934 477.111 2915.515 −35.416 

4400 915.074 2437.158 1672.293 3365.405 473.101 2972.265 −35.285 

4500 915.762 2457.730 1689.520 3456.947 468.797 3029.160 −35.161 

4600 916.407 2477.865 1706.440 3548.556 464.151 3086.161 −35.044 

4700 917.013 2497.580 1723.063 3640.227 459.179 3143.166 −34.932 

4800 917.583 2516.892 1739.401 3731.957 453.920 3200.373 −34.826 

4900 918.119 2535.818 1755.462 3823.743 448.309 3257.574 −34.725 

5000 918.625 2554.371 1771.255 3915.580 442.430 3315.058 −34.631 

369
 
3.177. Fluoreno[3,2-b]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

102634-40-2 

C2h 

Length: 

Width: 

Breadth: 

L/B Ratio: 

17.98 Å 

7.928 Å 

3.884 Å 

2.268 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

4.7732

3.9627

4.5232

5.8954

6.7078

6.1585

3.4330

2.2504

0.8915

-0.1271

0.1271

1.5081

2.5067

1.5573

0.4387

-0.8707

-1.0480

0.0891

1.3663

-1.8472

-1.1659

-1.6245

-0.7230

0.7230

1.1866

0.2885

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-1.5081

-2.5067

-2.2503

-0.8915

-3.4329

-4.5231

-5.8954

-6.7078

-6.1585

-4.7733

-3.9627

-7.7964

-6.8198

-1.1867

-0.2886

1.1659

1.6244

1.8472

0.8707

1.0481

-0.0890

-1.3662

-1.5572

-0.4387

0.0304

-2.2391

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-4.3429

-6.3323

-3.5810

-1.7022

-0.7039

0.7040

1.7022

3.5810

6.3324

7.7964

6.8197

4.3427

-2.5636

2.0512

2.9254

-2.2657

2.7045

-2.7045

2.2657

-2.9255

-2.0512

-0.0302

2.2392

2.5635

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

370
 
Table 3.177: Table of thermodynamic data as a function of temperature for Fluoreno[3,2-b]fluorene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.799 547.580 547.580 ∞

100 101.547 337.566 730.850 −39.328 570.312 609.349 −318.285 

200 196.478 435.344 558.748 −24.681 558.278 653.179 −170.589 

250 252.382 485.143 539.024 −13.470 552.612 677.560 −141.566 

298.15 306.988 534.277 534.277 0.000 547.580 702.095 −123.002 

300 309.060 536.182 534.283 0.570 547.395 703.052 −122.410 

350 363.488 587.954 538.247 17.398 542.776 729.371 −108.850 

400 413.856 639.831 547.705 36.850 538.782 756.299 −98.760 

450 459.393 691.254 560.804 58.702 535.335 783.700 −90.968 

500 500.034 741.801 576.385 82.708 532.354 811.477 −84.773 

600 568.088 839.232 612.148 136.250 527.522 867.781 −75.546 

700 621.864 930.999 651.213 195.850 524.004 924.792 −69.007 

800 664.997 1016.955 691.618 260.269 521.648 982.212 −64.131 

900 700.164 1097.378 732.284 328.585 520.305 1039.860 −60.351 

1000 729.234 1172.699 772.600 400.099 519.840 1097.620 −57.333 

1100 753.523 1243.376 812.219 474.273 520.084 1155.400 −54.864 

1200 773.993 1309.843 850.946 550.677 520.918 1213.115 −52.804 

1300 791.367 1372.500 888.679 628.968 522.187 1270.752 −51.058 

1400 806.205 1431.704 925.371 708.866 523.776 1328.282 −49.558 

1500 818.951 1487.772 961.012 790.140 525.618 1385.691 −48.253 

1600 829.957 1540.986 995.612 872.598 527.600 1442.963 −47.107 

1700 839.508 1591.595 1029.194 956.083 529.658 1500.088 −46.091 

1800 847.838 1639.821 1061.788 1040.459 531.729 1557.147 −45.186 

1900 855.135 1685.861 1093.432 1125.616 533.785 1614.045 −44.372 

2000 861.556 1729.891 1124.162 1211.457 535.781 1670.859 −43.637 

2100 867.230 1772.066 1154.018 1297.902 537.648 1727.564 −42.970 

2200 872.263 1812.528 1183.036 1384.882 539.386 1784.185 −42.361 

2300 876.745 1851.403 1211.256 1472.336 540.992 1840.730 −41.803 

2400 880.752 1888.803 1238.713 1560.215 542.403 1897.166 −41.290 

2500 884.345 1924.831 1265.442 1648.473 543.631 1953.647 −40.818 

2600 887.578 1959.580 1291.475 1737.072 544.644 2009.979 −40.380 

2700 890.497 1993.133 1316.845 1825.978 545.447 2066.341 −39.975 

2800 893.139 2025.567 1341.580 1915.162 546.015 2122.697 −39.599 

2900 895.539 2056.951 1365.710 2004.598 546.325 2178.989 −39.247 

3000 897.723 2087.348 1389.261 2094.263 546.415 2235.298 −38.919 

3100 899.717 2116.817 1412.257 2184.136 546.217 2291.540 −38.611 

3200 901.541 2145.411 1434.724 2274.200 545.767 2347.858 −38.324 

3300 903.214 2173.179 1456.682 2364.439 545.050 2404.229 −38.055 

3400 904.752 2200.166 1478.155 2454.839 544.041 2460.550 −37.801 

3500 906.169 2226.413 1499.160 2545.386 542.745 2516.888 −37.562 

3600 907.477 2251.959 1519.718 2636.069 541.181 2573.344 −37.337 

3700 908.686 2276.840 1539.846 2726.878 539.322 2629.863 −37.126 

3800 909.807 2301.088 1559.561 2817.803 537.145 2686.382 −36.926 

3900 910.847 2324.734 1578.879 2908.836 534.685 2742.918 −36.737 

4000 911.814 2347.807 1597.815 2999.970 531.928 2799.643 −36.559 

4100 912.715 2370.334 1616.383 3091.197 528.844 2856.375 −36.390 

4200 913.555 2392.338 1634.597 3182.511 525.457 2913.178 −36.230 

4300 914.340 2413.844 1652.470 3273.906 521.755 2969.986 −36.077 

4400 915.074 2434.873 1670.014 3365.377 517.745 3026.965 −35.934 

4500 915.761 2455.445 1687.240 3456.919 513.440 3084.089 −35.798 

4600 916.407 2475.579 1704.160 3548.528 508.794 3141.318 −35.670 

4700 917.013 2495.294 1720.784 3640.199 503.822 3198.552 −35.547 

4800 917.583 2514.606 1737.121 3731.929 498.563 3255.988 −35.432 

4900 918.119 2533.532 1753.182 3823.715 492.952 3313.417 −35.321 

5000 918.625 2552.086 1768.975 3915.552 487.073 3371.130 −35.217 

371
 
3.178. Benz[a]indeno[5,6-g]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

192-89-2 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.89 Å 

9.835 Å 

3.888 Å 

1.616 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.8424

-3.5294

-3.3749

-4.5298

-5.7785

-5.9363

-2.0598

-0.9451

-1.1160

-2.3892

-1.5957

-0.2322

0.2620

-1.8383

-1.2897

0.1175

0.9463

0.3890

-1.0178

0.6320

-0.2243

-1.6175

-2.1350

2.0183

2.0076

0.6133

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

1.5925

2.5431

2.0279

0.7092

3.8880

4.3995

3.4479

2.1193

4.2664

5.5744

5.6673

-2.2515

6.4449

0.3408

1.4617

2.8241

3.0936

1.2520

-0.0853

-1.2114

-1.0180

-2.4307

-2.0564

-0.5930

2.8875

-2.7091

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

6.6046

3.8556

4.6004

1.4123

2.7650

0.3229

-2.5416

-0.2407

-4.3989

-6.6710

-6.9473

-4.9591

-0.0408

-3.4376

2.0854

-1.8599

3.6359

4.1178

-3.2206

-2.2807

2.0344

1.0233

-1.4383

-2.9280

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

372
 
Table 3.178: Table of thermodynamic data as a function of temperature for Benz[a]indeno[5,6­

g]fluorene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.671 618.538 618.538 ∞

100 104.099 349.224 749.181 −39.996 640.602 678.474 −354.391 

200 199.904 449.071 574.294 −25.045 628.871 721.028 −188.309 

250 256.118 499.671 554.288 −13.654 623.386 744.702 −155.594 

298.15 310.881 549.478 549.478 0.000 618.538 768.520 −134.639 

300 312.956 551.407 549.484 0.577 618.360 769.449 −133.970 

350 367.388 603.782 553.496 17.600 613.936 794.992 −118.644 

400 417.638 656.173 563.059 37.246 610.135 821.115 −107.224 

450 462.976 708.030 576.293 59.282 606.872 847.687 −98.395 

500 503.371 758.943 592.022 83.461 604.065 874.617 −91.369 

600 570.881 856.934 628.085 137.309 599.538 929.177 −80.890 

700 624.131 949.092 667.432 197.162 596.273 984.397 −73.455 

800 666.805 1035.319 708.089 261.784 594.120 1039.993 −67.903 

900 701.593 1115.933 748.976 330.261 592.939 1095.794 −63.597 

1000 730.359 1191.389 789.486 401.903 592.601 1151.692 −60.157 

1100 754.409 1262.160 829.273 476.176 592.945 1207.598 −57.343 

1200 774.692 1328.697 868.147 552.659 593.858 1263.431 −54.995 

1300 791.920 1391.404 906.009 631.013 595.189 1319.180 −53.004 

1400 806.645 1450.644 942.816 710.960 596.828 1374.817 −51.294 

1500 819.303 1506.739 978.557 792.273 598.709 1430.331 −49.808 

1600 830.239 1559.974 1013.247 874.763 600.722 1485.705 −48.502 

1700 839.737 1610.598 1046.908 958.273 602.806 1540.930 −47.346 

1800 848.023 1658.836 1079.575 1042.670 604.897 1596.089 −46.316 

1900 855.286 1704.885 1111.283 1127.844 606.971 1651.085 −45.391 

2000 861.680 1748.922 1142.072 1213.699 608.980 1705.996 −44.555 

2100 867.331 1791.103 1171.981 1300.155 610.858 1760.798 −43.797 

2200 872.347 1831.569 1201.049 1387.144 612.606 1815.515 −43.105 

2300 876.815 1870.447 1229.314 1474.606 614.219 1870.155 −42.472 

2400 880.809 1907.850 1256.812 1562.491 615.637 1924.687 −41.889 

2500 884.393 1943.880 1283.578 1650.754 616.870 1979.263 −41.354 

2600 887.618 1978.630 1309.647 1739.357 617.887 2033.691 −40.857 

2700 890.530 2012.185 1335.049 1828.267 618.693 2088.147 −40.397 

2800 893.167 2044.620 1359.815 1917.454 619.265 2142.598 −39.970 

2900 895.562 2076.005 1383.973 2006.893 619.578 2196.984 −39.571 

3000 897.742 2106.403 1407.550 2096.559 619.669 2251.388 −39.199 

3100 899.733 2135.873 1430.571 2186.435 619.473 2305.725 −38.850 

3200 901.554 2164.467 1453.061 2276.500 619.024 2360.138 −38.524 

3300 903.225 2192.235 1475.041 2366.740 618.308 2414.603 −38.219 

3400 904.761 2219.222 1496.534 2457.141 617.301 2469.018 −37.931 

3500 906.176 2245.470 1517.559 2547.689 616.006 2523.450 −37.660 

3600 907.482 2271.016 1538.135 2638.372 614.442 2578.000 −37.405 

3700 908.691 2295.897 1558.280 2729.182 612.584 2632.614 −37.165 

3800 909.810 2320.145 1578.012 2820.108 610.407 2687.227 −36.938 

3900 910.849 2343.792 1597.345 2911.141 607.947 2741.857 −36.722 

4000 911.816 2366.865 1616.296 3002.275 605.191 2796.676 −36.520 

4100 912.716 2389.391 1634.878 3093.502 602.107 2851.503 −36.328 

4200 913.555 2411.395 1653.106 3184.816 598.720 2906.400 −36.146 

4300 914.340 2432.901 1670.991 3276.211 595.017 2961.303 −35.972 

4400 915.073 2453.930 1688.547 3367.682 591.007 3016.376 −35.808 

4500 915.761 2474.502 1705.785 3459.224 586.702 3071.594 −35.653 

4600 916.406 2494.636 1722.716 3550.833 582.057 3126.918 −35.507 

4700 917.011 2514.351 1739.351 3642.504 577.084 3182.245 −35.366 

4800 917.581 2533.664 1755.698 3734.234 571.825 3237.776 −35.233 

4900 918.117 2552.589 1771.769 3826.019 566.214 3293.299 −35.106 

5000 918.623 2571.143 1787.571 3917.857 560.335 3349.106 −34.987 

373
 
3.179. as-Indaceno[2,3-a]phenanthrene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

24976-60-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.85 Å 

8.610 Å 

3.883 Å 

1.957 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-5.3616

-3.9761

-3.5216

-4.4692

-5.8182

-6.2682

-2.0976

-1.1959

-1.6978

-3.0283

-1.6116

-0.2543

0.6348

-1.3238

-1.0587

0.2718

1.3170

1.0422

-0.2874

0.5415

-0.5492

-1.8952

-2.1398

1.8631

2.1387

1.0696

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.1762

1.3394

2.4669

3.8612

4.8179

4.4294

3.0146

2.1018

4.5674

6.1542

5.9993

6.7846

7.0804

-0.2653

-1.1623

-0.3984

-0.7153

0.4151

1.7051

2.0296

1.0386

-1.8804

-0.1977

-1.5475

-2.3004

0.3721

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

4.1783

5.1551

2.7160

1.2746

0.1151

-2.3424

-3.4140

-0.9717

-4.1048

-6.5473

-7.3436

-5.7070

-2.8960

2.5250

3.0834

-2.2494

3.1693

2.6867

-3.1658

-2.7166

2.3557

1.8590

-0.4932

-2.3640

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

374
 
Table 3.179: Table of thermodynamic data as a function of temperature for as-Indaceno[2,3­

a]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.401 596.934 596.934 ∞

100 103.898 344.375 742.622 −39.825 619.169 657.525 −343.449 

200 198.976 443.888 568.519 −24.926 607.385 700.578 −182.968 

250 254.883 494.244 548.608 −13.591 601.845 724.518 −151.377 

298.15 309.501 543.819 543.819 0.000 596.934 748.603 −131.149 

300 311.573 545.740 543.825 0.574 596.753 749.543 −130.504 

350 365.977 597.899 547.820 17.527 592.259 775.374 −115.716 

400 416.267 650.103 557.345 37.103 588.388 801.796 −104.702 

450 461.682 701.803 570.531 59.073 585.058 828.676 −96.188 

500 502.169 752.584 586.206 83.189 582.189 855.920 −89.416 

600 569.870 850.373 622.161 136.927 577.552 911.127 −79.319 

700 623.296 942.388 661.406 196.688 574.194 967.010 −72.158 

800 666.119 1028.514 701.972 261.234 571.966 1023.282 −66.812 

900 701.030 1109.055 742.778 329.649 570.722 1079.768 −62.667 

1000 729.895 1184.456 783.217 401.239 570.333 1136.357 −59.356 

1100 754.025 1255.188 822.942 475.470 570.635 1192.958 −56.648 

1200 774.371 1321.693 861.761 551.918 571.513 1249.490 −54.388 

1300 791.651 1384.377 899.575 630.242 572.814 1305.940 −52.472 

1400 806.417 1443.599 936.338 710.165 574.428 1362.281 −50.826 

1500 819.107 1499.680 972.042 791.457 576.288 1418.500 −49.396 

1600 830.071 1552.902 1006.696 873.929 578.283 1474.581 −48.139 

1700 839.591 1603.517 1040.327 957.423 580.352 1530.514 −47.026 

1800 847.896 1651.747 1072.966 1041.806 582.429 1586.381 −46.035 

1900 855.174 1697.790 1104.649 1126.968 584.491 1642.086 −45.143 

2000 861.580 1741.821 1135.415 1212.812 586.489 1697.707 −44.339 

2100 867.242 1783.997 1165.302 1299.259 588.358 1753.219 −43.608 

2200 872.267 1824.460 1194.351 1386.239 590.097 1808.647 −42.942 

2300 876.743 1863.334 1222.597 1473.694 591.703 1863.999 −42.332 

2400 880.744 1900.734 1250.079 1561.572 593.114 1919.241 −41.770 

2500 884.333 1936.762 1276.830 1649.829 594.341 1974.529 −41.255 

2600 887.564 1971.510 1302.884 1738.427 595.353 2029.669 −40.776 

2700 890.480 2005.063 1328.273 1827.332 596.153 2084.837 −40.333 

2800 893.121 2037.496 1353.026 1916.514 596.721 2140.000 −39.921 

2900 895.520 2068.879 1377.173 2005.948 597.029 2195.100 −39.537 

3000 897.703 2099.276 1400.739 2095.611 597.116 2250.216 −39.179 

3100 899.696 2128.744 1423.750 2185.482 596.916 2305.266 −38.843 

3200 901.521 2157.338 1446.230 2275.544 596.464 2360.391 −38.529 

3300 903.194 2185.105 1468.202 2365.781 595.745 2415.569 −38.234 

3400 904.732 2212.091 1489.686 2456.179 594.734 2470.697 −37.957 

3500 906.149 2238.338 1510.703 2546.724 593.436 2525.843 −37.695 

3600 907.457 2263.883 1531.271 2637.405 591.870 2581.106 −37.450 

3700 908.666 2288.764 1551.409 2728.212 590.009 2636.433 −37.219 

3800 909.787 2313.011 1571.134 2819.135 587.830 2691.760 −37.000 

3900 910.828 2336.657 1590.460 2910.166 585.368 2747.103 −36.793 

4000 911.795 2359.729 1609.405 3001.298 582.610 2802.636 −36.598 

4100 912.696 2382.255 1627.981 3092.523 579.524 2858.176 −36.413 

4200 913.537 2404.259 1646.203 3183.835 576.135 2913.787 −36.237 

4300 914.322 2425.765 1664.083 3275.229 572.430 2969.403 −36.070 

4400 915.057 2446.793 1681.634 3366.698 568.419 3025.190 −35.913 

4500 915.745 2467.365 1698.867 3458.238 564.112 3081.122 −35.764 

4600 916.391 2487.499 1715.793 3549.846 559.465 3137.159 −35.623 

4700 916.997 2507.213 1732.423 3641.515 554.491 3193.201 −35.488 

4800 917.567 2526.525 1748.766 3733.244 549.231 3249.445 −35.360 

4900 918.104 2545.451 1764.833 3825.028 543.618 3305.682 −35.238 

5000 918.611 2564.004 1780.631 3916.864 537.737 3362.203 −35.124 

375
 
3.180. Benz[a]indeno[1,2-c]fluorene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

199-21-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.31 Å 

11.78 Å 

3.886 Å 

1.215 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

2.9852

1.9979

2.4306

3.8384

4.7240

4.2959

1.3114

1.1125

-0.2046

-1.3395

-1.1090

0.1377

-0.3997

3.1119

2.0687

0.6563

0.3793

1.4025

2.7800

-0.1455

-1.5804

-2.1051

-1.2013

0.2617

0.7581

-3.4876

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.6860

1.9791

2.1894

-2.6801

-3.3936

-4.7425

-5.1299

-4.1899

-2.8166

-2.4309

0.6329

-4.5205

-6.1969

-4.3547

-3.8453

-2.4721

-1.4452

-0.1598

0.1281

1.4759

2.4959

2.2131

0.8897

2.1329

3.5399

1.7232

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-5.4911

-2.0636

-3.1854

-1.4187

0.5213

2.8360

3.2175

-0.0139

4.1706

5.8015

5.0708

2.6468

-0.6700

3.0122

-2.4105

-3.8919

-5.4370

-4.5270

-2.0832

3.0107

-0.6677

1.2066

3.5537

4.1527

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

376
 
Table 3.180: Table of thermodynamic data as a function of temperature for Benz[a]indeno[1,2­

c]fluorene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.784 601.494 601.494 ∞

100 105.512 350.824 750.759 −39.994 623.561 661.272 −345.406 

200 199.841 451.239 576.084 −24.969 611.903 703.626 −183.764 

250 255.293 501.739 556.146 −13.602 606.394 727.194 −151.936 

298.15 309.563 551.355 551.355 0.000 601.494 750.917 −131.555 

300 311.624 553.276 551.361 0.575 601.314 751.843 −130.905 

350 365.789 605.423 555.355 17.524 596.816 777.297 −116.003 

400 415.938 657.592 564.877 37.086 592.931 803.344 −104.904 

450 461.277 709.249 578.055 59.037 589.583 829.851 −96.325 

500 501.729 759.985 593.721 83.132 586.692 856.724 −89.499 

600 569.421 857.692 629.649 136.825 582.011 911.194 −79.325 

700 622.869 949.640 668.865 196.542 578.609 966.349 −72.108 

800 665.722 1035.711 709.402 261.047 576.340 1021.899 −66.722 

900 700.663 1116.206 750.180 329.424 575.058 1077.667 −62.545 

1000 729.556 1191.570 790.591 400.979 574.633 1133.543 −59.209 

1100 753.711 1262.271 830.291 475.177 574.903 1189.435 −56.480 

1200 774.082 1328.750 869.087 551.595 575.750 1245.259 −54.204 

1300 791.383 1391.411 906.879 629.891 577.024 1301.005 −52.274 

1400 806.170 1450.614 943.623 709.788 578.612 1356.644 −50.616 

1500 818.879 1506.679 979.308 791.056 580.449 1412.162 −49.175 

1600 829.860 1559.887 1013.945 873.506 582.422 1467.544 −47.909 

1700 839.396 1610.490 1047.560 956.980 584.470 1522.779 −46.788 

1800 847.715 1658.709 1080.184 1041.345 586.528 1577.949 −45.790 

1900 855.006 1704.742 1111.853 1126.489 588.572 1632.959 −44.892 

2000 861.425 1748.765 1142.606 1212.317 590.555 1687.885 −44.082 

2100 867.098 1790.934 1172.482 1298.749 592.409 1742.703 −43.346 

2200 872.132 1831.390 1201.519 1385.716 594.134 1797.437 −42.676 

2300 876.617 1870.259 1229.755 1473.157 595.727 1852.096 −42.062 

2400 880.627 1907.653 1257.227 1561.023 597.126 1906.647 −41.496 

2500 884.224 1943.676 1283.969 1649.269 598.341 1961.243 −40.977 

2600 887.461 1978.420 1310.014 1737.856 599.342 2015.691 −40.495 

2700 890.384 2011.969 1335.395 1826.751 600.133 2070.169 −40.049 

2800 893.030 2044.399 1360.141 1915.923 600.691 2124.641 −39.635 

2900 895.434 2075.779 1384.280 2005.349 600.990 2179.050 −39.248 

3000 897.622 2106.173 1407.839 2095.003 601.069 2233.477 −38.887 

3100 899.620 2135.639 1430.844 2184.867 600.861 2287.837 −38.549 

3200 901.448 2164.230 1453.317 2274.921 600.402 2342.273 −38.233 

3300 903.125 2191.995 1475.283 2365.151 599.676 2396.762 −37.937 

3400 904.667 2218.980 1496.761 2455.542 598.658 2451.201 −37.657 

3500 906.087 2245.224 1517.773 2546.081 597.354 2505.658 −37.394 

3600 907.398 2270.768 1538.336 2636.756 595.782 2560.233 −37.147 

3700 908.611 2295.647 1558.469 2727.557 593.915 2614.871 −36.915 

3800 909.734 2319.893 1578.189 2818.475 591.730 2669.510 −36.694 

3900 910.777 2343.537 1597.511 2909.501 589.263 2724.165 −36.485 

4000 911.747 2366.609 1616.452 3000.628 586.500 2779.010 −36.289 

4100 912.650 2389.133 1635.024 3091.848 583.410 2833.861 −36.103 

4200 913.493 2411.136 1653.242 3183.156 580.016 2888.785 −35.927 

4300 914.280 2432.640 1671.118 3274.545 576.307 2943.713 −35.758 

4400 915.016 2453.668 1688.665 3366.010 572.291 2998.813 −35.600 

4500 915.706 2474.239 1705.895 3457.547 567.981 3054.057 −35.450 

4600 916.353 2494.372 1722.818 3549.150 563.330 3109.407 −35.308 

4700 916.961 2514.086 1739.444 3640.816 558.352 3164.761 −35.172 

4800 917.533 2533.397 1755.784 3732.541 553.088 3220.318 −35.043 

4900 918.071 2552.322 1771.848 3824.321 547.473 3275.868 −34.920 

5000 918.579 2570.874 1787.643 3916.154 541.589 3331.702 −34.805 

377
 
3.181. Fluoreno[4,3,2-de]anthracene
 

Other names: Anthra[9,1-bc]fluorene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 195-88-0 

Point Group: Cs 

Length: 15.59 Å 

Width: 10.28 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.516 

Cartesian coordinates:

C 1.6936 -1.8992 0.0000 C 3.1594 2.0911 0.0000 H -3.7156 -1.9639 0.0000

C 3.0640 -1.6397 0.0000 C 1.2102 -3.2472 0.0000 H -4.9472 2.9386 0.0000

C 3.5425 -0.3246 0.0000 C -0.1273 -3.5007 0.0000 H -2.0880 3.3507 0.0000

C 2.6305 0.7622 0.0000 C -1.0635 -2.4356 0.0000 H 0.6907 2.6318 0.0000

C 1.2391 0.5065 0.0000 C -2.1668 2.2663 0.0000 H 3.7764 -2.4748 0.0000

C 0.7653 -0.8215 0.0000 C -3.3044 1.5021 0.0000 H 5.6406 -0.9111 0.0000

C -0.6468 -1.1257 0.0000 C -4.6899 1.8749 0.0000 H 6.4889 1.4268 0.0000

C -1.5658 -0.0191 0.0000 C -5.6343 0.9052 0.0000 H 4.9021 3.3314 0.0000

C -1.0294 1.3514 0.0000 C -5.2813 -0.4917 0.0000 H 2.4473 2.9304 0.0000

C 0.2955 1.6041 0.0000 C -3.9895 -0.8998 0.0000 H -2.1387 -2.6712 0.0000

C 4.9494 -0.0604 0.0000 C -2.9423 0.0763 0.0000 H -0.5019 -4.5298 0.0000

C 5.4139 1.2193 0.0000 H -6.6990 1.1608 0.0000 H 1.9400 -4.0649 0.0000

C 4.5034 2.3114 0.0000 H -6.0969 -1.2223 0.0000

378
 
Table 3.181: Table of thermodynamic data as a function of temperature for Fluoreno[4,3,2­

de]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.770 543.354 543.354 ∞

100 100.916 341.271 735.077 −39.381 566.033 604.700 −315.856 

200 196.993 439.053 562.680 −24.725 554.007 648.166 −169.280 

250 252.857 488.968 542.924 −13.489 548.367 672.359 −140.479 

298.15 307.283 538.170 538.170 0.000 543.354 696.707 −122.058 

300 309.348 540.078 538.176 0.570 543.169 697.658 −121.470 

350 363.608 591.881 542.144 17.408 538.560 723.781 −108.016 

400 413.866 643.766 551.606 36.864 534.569 750.512 −98.005 

450 459.344 695.186 564.709 58.715 531.121 777.716 −90.273 

500 499.955 745.726 580.292 82.717 528.137 805.297 −84.127 

600 567.981 843.140 616.057 136.250 523.295 861.210 −74.973 

700 621.733 934.889 655.120 195.838 519.765 917.831 −68.488 

800 664.837 1020.825 695.522 260.243 517.395 974.862 −63.651 

900 699.977 1101.228 736.183 328.541 516.035 1032.124 −59.902 

1000 729.024 1176.529 776.493 400.036 515.550 1089.501 −56.909 

1100 753.298 1247.184 816.105 474.187 515.772 1146.899 −54.461 

1200 773.759 1313.632 854.825 550.568 516.583 1204.234 −52.418 

1300 791.130 1376.270 892.550 628.836 517.828 1261.493 −50.686 

1400 805.971 1435.456 929.235 708.710 519.394 1318.647 −49.198 

1500 818.721 1491.508 964.868 789.961 521.213 1375.681 −47.904 

1600 829.734 1544.708 999.460 872.397 523.172 1432.580 −46.768 

1700 839.294 1595.303 1033.033 955.859 525.208 1489.334 −45.761 

1800 847.633 1643.518 1065.620 1040.215 527.258 1546.023 −44.863 

1900 854.940 1689.547 1097.257 1125.351 529.294 1602.552 −44.056 

2000 861.371 1733.566 1127.980 1211.174 531.271 1658.998 −43.328 

2100 867.054 1775.733 1157.828 1297.601 533.120 1715.335 −42.666 

2200 872.096 1816.187 1186.840 1384.563 534.841 1771.591 −42.062 

2300 876.588 1855.054 1215.054 1472.002 536.431 1827.769 −41.509 

2400 880.602 1892.448 1242.504 1559.865 537.827 1883.840 −41.000 

2500 884.204 1928.470 1269.227 1648.108 539.040 1939.957 −40.532 

2600 887.444 1963.214 1295.255 1736.693 540.039 1995.926 −40.098 

2700 890.370 1996.762 1320.619 1825.587 540.829 2051.925 −39.696 

2800 893.019 2029.191 1345.349 1914.758 541.385 2107.918 −39.323 

2900 895.425 2060.571 1369.474 2004.182 541.683 2163.848 −38.974 

3000 897.615 2090.965 1393.019 2093.836 541.762 2219.795 −38.649 

3100 899.614 2120.430 1416.011 2183.699 541.553 2275.676 −38.344 

3200 901.443 2149.021 1438.474 2273.753 541.093 2331.633 −38.059 

3300 903.121 2176.786 1460.428 2363.983 540.367 2387.643 −37.792 

3400 904.664 2203.770 1481.896 2454.373 539.349 2443.603 −37.541 

3500 906.085 2230.015 1502.898 2544.911 538.044 2499.580 −37.303 

3600 907.396 2255.559 1523.452 2635.586 536.472 2555.676 −37.081 

3700 908.609 2280.437 1543.576 2726.387 534.605 2611.835 −36.872 

3800 909.733 2304.684 1563.288 2817.305 532.420 2667.995 −36.673 

3900 910.777 2328.328 1582.602 2908.331 529.953 2724.171 −36.485 

4000 911.747 2351.399 1601.535 2999.458 527.190 2780.537 −36.309 

4100 912.650 2373.924 1620.100 3090.678 524.099 2836.910 −36.142 

4200 913.493 2395.927 1638.311 3181.986 520.706 2893.354 −35.983 

4300 914.280 2417.431 1656.181 3273.375 516.997 2949.804 −35.832 

4400 915.017 2438.458 1673.722 3364.840 512.981 3006.424 −35.690 

4500 915.707 2459.029 1690.946 3456.377 508.671 3063.189 −35.556 

4600 916.354 2479.163 1707.863 3547.980 504.020 3120.060 −35.429 

4700 916.962 2498.877 1724.484 3639.647 499.043 3176.935 −35.307 

4800 917.534 2518.188 1740.819 3731.372 493.779 3234.013 −35.193 

4900 918.072 2537.112 1756.877 3823.152 488.163 3291.084 −35.083 

5000 918.580 2555.665 1772.668 3914.985 482.279 3348.439 −34.980 

379
 
3.182. Benz[de]indeno[2,1-b]anthracene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

32881-40-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.95 Å 

9.563 Å 

3.888 Å 

1.668 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-0.6754

-0.5647

0.7284

1.8724

1.7212

0.4682

0.8853

-0.2928

-1.5162

-1.7180

3.1872

3.3071

2.1317

2.1731

0.7898

0.1889

1.0077

2.4106

2.9803

-1.2468

-2.0972

-1.5365

-0.0751

0.4062

-0.9949

-1.8088

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

4.5904

5.7183

5.6019

4.3610

-2.8380

-3.7636

-5.1985

-5.8912

-5.2219

-3.8713

-3.0771

-5.8454

-6.9861

-1.5884

-0.8021

0.5992

1.1920

-2.1597

-1.1512

-1.1914

-0.0292

1.2476

1.3444

0.1516

2.1477

-0.0294

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-5.6956

-3.3598

-3.0145

-0.1574

2.2539

4.6736

6.7130

6.5077

4.2572

2.6263

0.3582

-1.6704

-2.1663

2.3167

-3.2326

-3.1854

-2.8998

-2.6813

-1.2598

1.2146

2.2880

3.0370

4.0698

2.6422

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

380
 
Table 3.182: Table of thermodynamic data as a function of temperature for Benz[de]indeno[2,1­

b]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.626 522.690 522.690 ∞

100 100.588 341.329 733.694 −39.237 545.514 584.175 −305.135 

200 196.216 438.718 561.921 −24.641 533.428 627.655 −163.923 

250 251.987 488.448 542.230 −13.445 527.747 651.869 −136.198 

298.15 306.356 537.492 537.492 0.000 522.690 676.246 −118.473 

300 308.419 539.394 537.498 0.569 522.504 677.197 −117.908 

350 362.648 591.051 541.454 17.359 517.847 703.358 −104.968 

400 412.898 642.807 550.890 36.767 513.808 730.135 −95.344 

450 458.388 694.114 563.960 58.569 510.311 757.389 −87.914 

500 499.025 744.555 579.506 82.524 507.281 785.027 −82.009 

600 567.129 841.805 615.192 135.968 502.349 841.065 −73.220 

700 620.971 933.430 654.179 195.475 498.738 897.826 −66.995 

800 664.162 1019.270 694.510 259.808 496.296 955.008 −62.354 

900 699.380 1099.598 735.106 328.043 494.873 1012.430 −58.759 

1000 728.496 1174.839 775.358 399.481 494.332 1069.972 −55.888 

1100 752.830 1245.447 814.917 473.583 494.504 1127.542 −53.541 

1200 773.342 1311.856 853.590 549.920 495.271 1185.053 −51.583 

1300 790.757 1374.463 891.272 628.148 496.477 1242.491 −49.923 

1400 805.636 1433.623 927.918 707.987 498.007 1299.827 −48.496 

1500 818.419 1489.653 963.516 789.206 499.794 1357.045 −47.256 

1600 829.461 1542.834 998.076 871.613 501.724 1414.131 −46.166 

1700 839.046 1593.414 1031.620 955.049 503.735 1471.073 −45.200 

1800 847.407 1641.614 1064.180 1039.382 505.761 1527.951 −44.339 

1900 854.733 1687.632 1095.792 1124.496 507.776 1584.671 −43.565 

2000 861.181 1731.641 1126.492 1210.299 509.732 1641.309 −42.866 

2100 866.879 1773.799 1156.319 1296.708 511.563 1697.840 −42.231 

2200 871.935 1814.245 1185.312 1383.653 513.268 1754.289 −41.651 

2300 876.439 1853.106 1213.507 1471.076 514.842 1810.662 −41.121 

2400 880.464 1890.493 1240.941 1558.925 516.224 1866.928 −40.632 

2500 884.075 1926.510 1267.648 1647.155 517.424 1923.241 −40.183 

2600 887.325 1961.249 1293.661 1735.728 518.411 1979.406 −39.766 

2700 890.258 1994.792 1319.011 1824.610 519.188 2035.601 −39.380 

2800 892.915 2027.218 1343.728 1913.771 519.734 2091.792 −39.022 

2900 895.327 2058.594 1367.841 2003.185 520.022 2147.919 −38.687 

3000 897.523 2088.985 1391.375 2092.829 520.091 2204.064 −38.375 

3100 899.527 2118.447 1414.356 2182.683 519.873 2260.143 −38.082 

3200 901.362 2147.036 1436.808 2272.729 519.405 2316.299 −37.809 

3300 903.044 2174.798 1458.753 2362.950 518.670 2372.507 −37.553 

3400 904.591 2201.780 1480.212 2453.333 517.645 2428.666 −37.311 

3500 906.015 2228.023 1501.204 2543.864 516.333 2484.843 −37.083 

3600 907.331 2253.565 1521.750 2634.532 514.755 2541.138 −36.870 

3700 908.547 2278.441 1541.867 2725.327 512.881 2597.497 −36.669 

3800 909.674 2302.686 1561.570 2816.239 510.690 2653.856 −36.479 

3900 910.720 2326.329 1580.878 2907.259 508.217 2710.232 −36.299 

4000 911.693 2349.399 1599.804 2998.380 505.449 2766.798 −36.130 

4100 912.599 2371.922 1618.362 3089.595 502.353 2823.371 −35.969 

4200 913.444 2393.924 1636.567 3180.898 498.954 2880.016 −35.817 

4300 914.234 2415.427 1654.431 3272.282 495.241 2936.665 −35.673 

4400 914.972 2436.453 1671.966 3363.743 491.220 2993.486 −35.536 

4500 915.664 2457.023 1689.184 3455.275 486.906 3050.452 −35.408 

4600 916.313 2477.156 1706.096 3546.875 482.251 3107.524 −35.286 

4700 916.923 2496.869 1722.712 3638.537 477.269 3164.599 −35.170 

4800 917.496 2516.179 1739.042 3730.258 472.001 3221.878 −35.060 

4900 918.036 2535.103 1755.096 3822.035 466.382 3279.150 −34.955 

5000 918.545 2553.655 1770.882 3913.864 460.494 3336.706 −34.858 

381
 
3.183. Benz[5,6]indeno[2,1-a]phenalene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

76727-41-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.83 Å 

9.187 Å 

3.885 Å 

1.723 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

2.7063

2.1298

2.9580

4.3598

4.9220

4.1107

2.4004

0.9561

0.1638

0.6962

5.1896

4.6347

3.2355

2.3827

1.1313

-0.0370

0.1161

1.4220

2.5243

-1.3533

-1.5251

-0.4408

0.9381

-1.0352

-2.2887

-2.4523

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-0.3296

-1.5964

-2.8850

-3.9383

-3.6420

-2.2848

-1.2950

-4.7073

-6.0091

-6.3055

-5.2947

-7.3523

-6.8318

1.8343

1.0983

1.5422

0.5779

-0.8036

-1.2497

-0.3149

-1.7402

-1.3114

0.0687

0.9942

0.3896

-2.0339

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-4.4714

-5.5191

-2.0626

-3.1249

-0.2667

0.5456

2.8149

5.2741

6.2778

6.0128

4.5417

2.0775

-2.8105

2.0669

-2.3225

2.6107

2.9217

-2.5415

-3.4645

-3.1777

-0.9046

1.5280

3.5310

3.2806

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

382
 
Table 3.183: Table of thermodynamic data as a function of temperature for Benz[5,6]indeno[2,1­

a]phenalene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.015 447.948 447.948 ∞

100 98.618 337.462 725.470 −38.801 471.208 510.255 −266.524 

200 193.957 433.418 555.485 −24.413 458.913 554.200 −144.739 

250 249.653 482.634 535.969 −13.334 453.117 578.692 −120.909 

298.15 304.058 531.269 531.269 0.000 447.948 603.360 −105.704 

300 306.124 533.156 531.275 0.564 447.758 604.322 −105.220 

350 360.446 584.466 535.203 17.242 442.989 630.805 −94.140 

400 410.815 635.936 544.579 36.543 438.842 657.917 −85.913 

450 456.438 687.005 557.573 58.244 435.245 685.522 −79.572 

500 497.218 737.247 573.037 82.105 432.120 713.520 −74.539 

600 565.619 834.194 608.556 135.383 427.022 770.304 −67.060 

700 619.749 925.608 647.388 194.754 423.275 827.838 −61.773 

800 663.198 1011.303 687.580 258.978 420.724 885.810 −57.836 

900 698.634 1091.530 728.055 327.127 419.216 944.034 −54.789 

1000 727.926 1166.702 768.202 398.500 418.609 1002.387 −52.358 

1100 752.398 1237.263 807.670 472.552 418.732 1060.773 −50.371 

1200 773.018 1303.639 846.262 548.852 419.462 1119.104 −48.712 

1300 790.517 1366.223 883.875 627.052 420.639 1177.365 −47.306 

1400 805.459 1425.368 920.461 706.870 422.149 1235.525 −46.097 

1500 818.291 1481.387 956.005 788.074 423.920 1293.570 −45.045 

1600 829.370 1534.561 990.517 870.470 425.840 1351.483 −44.120 

1700 838.983 1585.136 1024.019 953.899 427.842 1409.252 −43.300 

1800 847.366 1633.334 1056.542 1038.226 429.863 1466.958 −42.569 

1900 854.708 1679.350 1088.120 1123.337 431.875 1524.506 −41.911 

2000 861.169 1723.358 1118.789 1209.138 433.829 1581.973 −41.316 

2100 866.877 1765.516 1148.589 1295.546 435.660 1639.332 −40.775 

2200 871.940 1805.962 1177.557 1382.492 437.364 1696.609 −40.282 

2300 876.449 1844.823 1205.729 1469.916 438.939 1753.811 −39.829 

2400 880.478 1882.211 1233.142 1557.766 440.322 1810.905 −39.413 

2500 884.092 1918.228 1259.829 1645.997 441.524 1868.046 −39.030 

2600 887.344 1952.967 1285.824 1734.572 442.512 1925.039 −38.674 

2700 890.279 1986.512 1311.158 1823.456 443.292 1982.063 −38.345 

2800 892.937 2018.938 1335.860 1912.619 443.840 2039.081 −38.039 

2900 895.349 2050.315 1359.958 2002.035 444.130 2096.036 −37.753 

3000 897.546 2080.707 1383.480 2091.681 444.202 2153.009 −37.486 

3100 899.551 2110.170 1406.448 2181.538 443.986 2209.916 −37.236 

3200 901.385 2138.759 1428.889 2271.586 443.520 2266.899 −37.003 

3300 903.067 2166.522 1450.822 2361.810 442.788 2323.935 −36.784 

3400 904.614 2193.505 1472.271 2452.195 441.765 2380.922 −36.578 

3500 906.038 2219.748 1493.254 2542.728 440.456 2437.926 −36.383 

3600 907.353 2245.291 1513.791 2633.399 438.879 2495.049 −36.201 

3700 908.569 2270.168 1533.899 2724.196 437.008 2552.235 −36.030 

3800 909.695 2294.413 1553.595 2815.109 434.819 2609.421 −35.868 

3900 910.741 2318.057 1572.895 2906.132 432.348 2666.625 −35.715 

4000 911.713 2341.127 1591.813 2997.255 429.582 2724.018 −35.571 

4100 912.619 2363.651 1610.365 3088.472 426.488 2781.418 −35.435 

4200 913.463 2385.653 1628.563 3179.777 423.091 2838.889 −35.306 

4300 914.252 2407.157 1646.421 3271.163 419.380 2896.366 −35.183 

4400 914.990 2428.183 1663.950 3362.626 415.361 2954.014 −35.068 

4500 915.682 2448.754 1681.163 3454.160 411.048 3011.807 −34.959 

4600 916.330 2468.887 1698.069 3545.761 406.395 3069.705 −34.857 

4700 916.940 2488.600 1714.680 3637.424 401.415 3127.608 −34.759 

4800 917.512 2507.911 1731.005 3729.147 396.149 3185.714 −34.667 

4900 918.052 2526.835 1747.054 3820.926 390.531 3243.812 −34.579 

5000 918.560 2545.387 1762.836 3912.757 384.645 3302.195 −34.497 

383
 
3.184. Naphth[1,2-a]acephenanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

777080-18-9 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

12.93 Å 

11.61 Å 

5.672 Å 

1.114 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

3.8449

4.2179

3.0456

1.9294

2.4007

-2.2868

-3.6383

-4.5254

-4.0329

-1.7566

-2.6409

-2.1214

-0.7847

-1.5986

-0.3072

0.5699

-0.3012

-1.6509

0.2723

0.3856

-0.5886

-1.6964

-0.8197

-1.8482

-3.0822

-3.3073

-0.3792

-0.5850

-0.4335

-0.1677

-0.1029

-0.8676

-1.0913

-0.5999

0.0459

-0.1390

0.2427

0.7490

0.7371

C

C

C

C

C

C

C

C

C

C

C

H

H

-0.3395

0.1357

1.5182

0.6228

2.8405

0.4562

1.5327

1.3554

0.1851

-0.8377

-0.7013

4.4792

5.2139

-0.9711

-2.2752

-2.6287

0.1004

1.9082

1.5324

2.4012

3.7986

4.3184

3.4541

2.0932

-2.4824

0.0636

0.1067

0.3590

0.2404

0.0279

-0.4693

0.1982

-0.1135

0.0089

0.5086

0.9308

0.7822

-0.4086

-0.8189

H

H

H

H

H

H

H

H

H

H

H

H

-1.4950

-4.0328

-5.6022

-4.7090

-2.8249

-0.3782

1.8308

3.6393

2.1744

0.0528

-1.7432

-1.5993

1.4245

1.2338

-0.4673

-2.4838

-3.8502

-4.2808

-3.6663

2.6187

4.4657

5.4011

3.8704

1.0239

1.1415

-1.6604

-0.7558

0.3981

1.0895

1.0358

0.3995

-0.7069

-0.2848

0.6027

1.3846

-1.2783

384
 
Table 3.184: Table of thermodynamic data as a function of temperature for Naphth[1,2­

a]acephenanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.757 496.921 496.921 ∞

100 97.438 331.084 718.110 −38.703 520.278 559.963 −292.489 

200 193.462 426.446 548.431 −24.397 507.902 604.583 −157.898 

250 249.493 475.587 528.923 −13.334 502.089 629.426 −131.509 

298.15 304.220 524.222 524.222 0.000 496.921 654.433 −114.652 

300 306.298 526.110 524.227 0.565 496.731 655.409 −114.114 

350 360.906 577.469 528.159 17.259 491.978 682.242 −101.817 

400 411.489 629.015 537.546 36.588 487.860 709.703 −92.676 

450 457.249 680.172 550.557 58.327 484.300 737.651 −85.623 

500 498.100 730.504 566.043 82.231 481.217 765.989 −80.021 

600 566.504 827.615 601.619 135.598 476.210 823.439 −71.685 

700 620.534 919.158 640.511 195.053 472.547 881.624 −65.786 

800 663.850 1004.949 680.763 259.349 470.067 940.236 −61.390 

900 699.153 1085.246 721.294 327.557 468.617 999.091 −57.985 

1000 728.329 1160.466 761.490 398.976 468.056 1058.070 −55.267 

1100 752.705 1231.060 801.003 473.063 468.215 1117.078 −53.045 

1200 773.249 1297.460 839.636 549.389 468.971 1176.028 −51.190 

1300 790.687 1360.060 877.284 627.609 470.168 1234.906 −49.618 

1400 805.583 1419.216 913.900 707.442 471.693 1293.682 −48.267 

1500 818.379 1475.242 949.472 788.656 473.475 1352.342 −47.092 

1600 829.431 1528.421 984.008 871.060 475.402 1410.869 −46.059 

1700 839.023 1578.999 1017.532 954.494 477.409 1469.252 −45.144 

1800 847.390 1627.199 1050.074 1038.824 479.433 1527.572 −44.328 

1900 854.721 1673.215 1081.670 1123.937 481.447 1585.734 −43.594 

2000 861.172 1717.224 1112.355 1209.738 483.402 1643.814 −42.931 

2100 866.872 1759.382 1142.169 1296.146 485.232 1701.786 −42.329 

2200 871.931 1799.828 1171.150 1383.091 486.936 1759.676 −41.779 

2300 876.435 1838.688 1199.334 1470.514 488.510 1817.492 −41.276 

2400 880.462 1876.075 1226.758 1558.363 489.891 1875.200 −40.812 

2500 884.074 1912.092 1253.455 1646.593 491.092 1932.954 −40.386 

2600 887.324 1946.830 1279.459 1735.165 492.078 1990.561 −39.990 

2700 890.259 1980.374 1304.801 1824.047 492.856 2048.198 −39.624 

2800 892.915 2012.800 1329.511 1913.208 493.402 2105.830 −39.284 

2900 895.328 2044.176 1353.617 2002.622 493.690 2163.399 −38.966 

3000 897.524 2074.567 1377.145 2092.266 493.759 2220.986 −38.670 

3100 899.529 2104.030 1400.120 2182.120 493.541 2278.507 −38.392 

3200 901.364 2132.618 1422.566 2272.166 493.073 2336.104 −38.132 

3300 903.046 2160.380 1444.505 2362.388 492.339 2393.755 −37.889 

3400 904.593 2187.362 1465.959 2452.771 491.314 2451.355 −37.660 

3500 906.018 2213.605 1486.947 2543.303 490.002 2508.974 −37.444 

3600 907.333 2239.147 1507.488 2633.971 488.424 2566.711 −37.241 

3700 908.549 2264.024 1527.601 2724.766 486.551 2624.511 −37.051 

3800 909.676 2288.268 1547.301 2815.678 484.360 2682.312 −36.870 

3900 910.723 2311.911 1566.604 2906.698 481.887 2740.130 −36.699 

4000 911.695 2334.981 1585.526 2997.820 479.119 2798.138 −36.539 

4100 912.601 2357.505 1604.081 3089.035 476.023 2856.152 −36.387 

4200 913.446 2379.506 1622.283 3180.338 472.625 2914.239 −36.243 

4300 914.236 2401.010 1640.144 3271.723 468.912 2972.330 −36.106 

4400 914.974 2422.036 1657.676 3363.184 464.892 3030.593 −35.977 

4500 915.666 2442.606 1674.891 3454.716 460.577 3089.000 −35.855 

4600 916.315 2462.738 1691.800 3546.316 455.922 3147.514 −35.740 

4700 916.925 2482.452 1708.414 3637.978 450.941 3206.031 −35.630 

4800 917.498 2501.762 1724.741 3729.699 445.673 3264.752 −35.527 

4900 918.038 2520.686 1740.793 3821.476 440.054 3323.465 −35.428 

5000 918.547 2539.238 1756.577 3913.306 434.167 3382.463 −35.336 

385
 
3.185. Indeno[7,1-ab]triphenylene
 

Other names: Benzo[g]cyclopenta[qr]chrysene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 908068-12-2 

Point Group: C1 

Length: 13.50 Å 

Width: 11.05 Å 

Breadth: 4.791 Å 

L/B Ratio: 1.222 

Cartesian coordinates:

C 4.4496 -1.5738 0.1749 C -2.2106 0.9652 -0.0280 H 5.5320 1.1512 -0.4533

C 3.4180 -2.4394 0.3717 C -3.2274 1.9411 -0.0231 H 1.5539 2.8190 -0.6585

C 2.1463 -1.7038 0.2797 C -2.9367 3.2691 0.1984 H 3.9765 3.0495 -0.8431

C 2.4949 -0.3363 0.0460 C -1.6143 3.6493 0.4505 H 0.5073 -3.0775 0.4200

C 3.9136 -0.2222 -0.0575 C -0.6063 2.7094 0.4168 H -4.2683 1.6225 -0.1862

C 4.4529 0.9986 -0.3591 C -2.5531 -0.4395 -0.1261 H -3.7328 4.0205 0.1972

C 2.1890 1.9459 -0.4571 C -1.5482 -1.4072 0.0294 H -1.3835 4.6951 0.6788

C 3.5550 2.0756 -0.5699 C -1.9188 -2.7689 0.0224 H 0.4188 3.0327 0.6424

C 1.5873 0.7028 -0.1061 C -3.2296 -3.1522 -0.1612 H -1.1466 -3.5398 0.1608

C 0.8293 -2.0339 0.2949 C -4.2237 -2.1836 -0.3467 H -3.4979 -4.2137 -0.1664

C 0.1915 0.3569 0.0487 C -3.8874 -0.8480 -0.3260 H -5.2626 -2.4912 -0.5026

C -0.1556 -1.0000 0.1379 H 5.5135 -1.8022 0.1788 H -4.6630 -0.0788 -0.4596

C -0.8660 1.3540 0.1251 H 3.4790 -3.5085 0.5643

386
 
Table 3.185: Table of thermodynamic data as a function of temperature for Indeno[7,1­

ab]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.087 490.285 490.285 ∞

100 99.428 338.039 726.001 −38.796 513.548 552.538 −288.610 

200 193.769 434.237 556.137 −24.380 501.283 596.406 −155.762 

250 249.279 483.386 536.648 −13.315 495.471 620.859 −129.719 

298.15 303.697 531.954 531.954 0.000 490.285 645.491 −113.085 

300 305.766 533.839 531.960 0.564 490.093 646.453 −112.555 

350 360.207 585.103 535.884 17.226 485.309 672.902 −100.423 

400 410.721 636.549 545.253 36.518 481.154 699.984 −91.407 

450 456.466 687.615 558.240 58.219 477.555 727.558 −84.451 

500 497.330 737.865 573.698 82.083 474.434 755.525 −78.928 

600 565.781 834.839 609.213 135.376 469.352 812.247 −70.711 

700 619.853 926.275 648.045 194.761 465.619 869.714 −64.898 

800 663.199 1011.977 688.239 258.990 463.073 927.620 −60.566 

900 698.526 1092.198 728.715 327.134 461.559 985.776 −57.212 

1000 727.726 1167.354 768.862 398.492 460.937 1044.063 −54.535 

1100 752.127 1237.891 808.328 472.520 461.036 1102.385 −52.347 

1200 772.698 1304.242 846.917 548.790 461.735 1160.654 −50.521 

1300 790.164 1366.799 884.525 626.956 462.879 1218.856 −48.973 

1400 805.089 1425.917 921.104 706.738 464.353 1276.960 −47.643 

1500 817.914 1481.911 956.641 787.904 466.087 1334.952 −46.486 

1600 828.994 1535.060 991.146 870.263 467.969 1392.813 −45.470 

1700 838.614 1585.613 1024.640 953.654 469.934 1450.534 −44.569 

1800 847.007 1633.790 1057.154 1037.945 471.919 1508.194 −43.766 

1900 854.362 1679.786 1088.722 1123.021 473.895 1565.697 −43.043 

2000 860.836 1723.777 1119.383 1208.788 475.816 1623.121 −42.391 

2100 866.558 1765.919 1149.175 1295.163 477.613 1680.439 −41.798 

2200 871.635 1806.351 1178.133 1382.078 479.287 1737.676 −41.257 

2300 876.159 1845.198 1206.297 1469.472 480.832 1794.840 −40.761 

2400 880.202 1882.574 1233.702 1557.294 482.186 1851.897 −40.305 

2500 883.830 1918.581 1260.381 1645.499 483.361 1909.002 −39.886 

2600 887.094 1953.310 1286.368 1734.048 484.324 1965.961 −39.496 

2700 890.042 1986.845 1311.695 1822.907 485.080 2022.950 −39.136 

2800 892.711 2019.263 1336.389 1912.047 485.604 2079.936 −38.801 

2900 895.135 2050.632 1360.480 2001.441 485.873 2136.859 −38.488 

3000 897.341 2081.017 1383.994 2091.066 485.923 2193.800 −38.197 

3100 899.356 2110.474 1406.957 2180.903 485.687 2250.677 −37.923 

3200 901.200 2139.056 1429.390 2270.932 485.203 2307.630 −37.667 

3300 902.891 2166.814 1451.318 2361.138 484.452 2364.637 −37.428 

3400 904.445 2193.792 1472.760 2451.505 483.412 2421.594 −37.202 

3500 905.877 2220.030 1493.738 2542.023 482.086 2478.570 −36.990 

3600 907.199 2245.568 1514.269 2632.677 480.494 2535.665 −36.791 

3700 908.422 2270.441 1534.371 2723.459 478.608 2592.823 −36.603 

3800 909.555 2294.683 1554.062 2814.359 476.404 2649.983 −36.426 

3900 910.607 2318.323 1573.357 2905.367 473.920 2707.159 −36.258 

4000 911.585 2341.390 1592.270 2996.478 471.140 2764.526 −36.100 

4100 912.495 2363.910 1610.817 3087.682 468.034 2821.900 −35.951 

4200 913.345 2385.910 1629.011 3178.975 464.625 2879.346 −35.809 

4300 914.139 2407.410 1646.864 3270.349 460.902 2936.797 −35.674 

4400 914.881 2428.435 1664.389 3361.801 456.872 2994.420 −35.548 

4500 915.577 2449.003 1681.597 3453.324 452.549 3052.187 −35.428 

4600 916.230 2469.133 1698.500 3544.915 447.885 3110.061 −35.315 

4700 916.843 2488.844 1715.106 3636.568 442.895 3167.939 −35.207 

4800 917.419 2508.153 1731.428 3728.282 437.620 3226.020 −35.106 

4900 917.962 2527.075 1747.473 3820.051 431.993 3284.095 −35.008 

5000 918.473 2545.626 1763.251 3911.873 426.098 3342.454 −34.918 

387
 
3.186. Indeno[1,7-ab]triphenylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-20-2 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.74 Å 

11.16 Å 

4.366 Å 

1.231 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-3.8172

-2.5330

-1.4202

-1.6326

-2.9025

-4.0040

-0.0670

0.1151

-1.0622

-2.3530

1.0060

2.3370

2.4855

1.1843

0.6267

1.4753

2.8656

3.3998

2.5533

0.9218

-0.5079

-1.3716

-0.8180

1.8012

1.3356

-0.0348

0.1955

0.0734

-0.0347

-0.0485

0.0615

0.1922

-0.0939

-0.0219

-0.0670

0.0251

-0.1743

-0.1336

0.0165

C

C

C

C

C

C

C

C

C

C

C

H

H

1.4177

3.5395

4.7570

4.8896

3.7530

-3.4741

-3.3365

-2.0641

-0.9509

3.4392

2.0880

4.1943

1.5554

-0.9742

2.1000

1.4740

0.0642

-0.6899

-1.6645

-3.0339

-3.5833

-2.7624

-2.1145

-2.2782

-2.8872

-3.2230

0.0834

-0.1971

-0.1008

0.0675

0.1274

0.0284

-0.0946

-0.2440

-0.2339

0.2975

0.2745

0.4264

0.3945

H

H

H

H

H

H

H

H

H

H

H

H

5.8853

5.6750

3.4722

0.8338

-4.4778

-4.2189

-1.9466

0.0354

-0.7720

-3.0452

-5.0103

-4.6850

-0.3827

2.0700

3.1861

2.8855

-1.2233

-3.6816

-4.6645

-3.2236

3.5441

4.4853

2.9733

0.5142

0.1453

-0.1511

-0.3212

-0.2539

0.1242

-0.0867

-0.3705

-0.3736

-0.1446

0.0499

0.2886

0.2903

388
 
Table 3.186: Table of thermodynamic data as a function of temperature for Indeno[1,7­

ab]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.146 490.212 490.212 ∞

100 99.422 339.574 727.776 −38.820 513.452 552.288 −288.480 

200 193.905 435.806 557.797 −24.398 501.192 596.001 −155.656 

250 249.471 484.992 538.294 −13.325 495.389 620.374 −129.617 

298.15 303.912 533.596 533.596 0.000 490.212 644.929 −112.987 

300 305.981 535.483 533.602 0.564 490.021 645.888 −112.457 

350 360.424 586.780 537.529 17.238 485.247 672.254 −100.326 

400 410.928 638.255 546.904 36.540 481.103 699.251 −91.311 

450 456.661 689.344 559.898 58.251 477.514 726.739 −84.356 

500 497.512 739.614 575.364 82.125 474.403 754.619 −78.833 

600 565.939 836.619 610.895 135.434 469.337 811.164 −70.617 

700 619.992 928.077 649.743 194.834 465.619 868.453 −64.803 

800 663.323 1013.797 689.951 259.076 463.086 926.177 −60.472 

900 698.639 1094.032 730.441 327.232 461.584 984.150 −57.117 

1000 727.828 1169.199 770.598 398.601 460.972 1042.253 −54.441 

1100 752.221 1239.746 810.075 472.639 461.081 1100.390 −52.252 

1200 772.784 1306.105 848.673 548.917 461.790 1158.474 −50.426 

1300 790.243 1368.668 886.290 627.092 462.942 1216.489 −48.878 

1400 805.161 1427.792 922.877 706.881 464.423 1274.406 −47.548 

1500 817.981 1483.790 958.421 788.055 466.164 1332.210 −46.391 

1600 829.056 1536.944 992.931 870.420 468.052 1389.883 −45.374 

1700 838.671 1587.500 1026.431 953.817 470.024 1447.415 −44.473 

1800 847.059 1635.680 1058.951 1038.113 472.014 1504.886 −43.670 

1900 854.410 1681.679 1090.525 1123.194 473.995 1562.200 −42.947 

2000 860.880 1725.673 1121.190 1208.966 475.920 1619.435 −42.294 

2100 866.599 1767.817 1150.986 1295.345 477.722 1676.563 −41.701 

2200 871.674 1808.250 1179.948 1382.264 479.400 1733.610 −41.160 

2300 876.195 1847.099 1208.116 1469.662 480.949 1790.584 −40.665 

2400 880.236 1884.477 1235.524 1557.487 482.307 1847.451 −40.208 

2500 883.861 1920.485 1262.207 1645.695 483.485 1904.366 −39.789 

2600 887.124 1955.215 1288.197 1734.247 484.451 1961.134 −39.399 

2700 890.069 1988.751 1313.526 1823.109 485.209 2017.933 −39.038 

2800 892.737 2021.170 1338.223 1912.252 485.737 2074.728 −38.704 

2900 895.159 2052.540 1362.317 2001.648 486.007 2131.460 −38.391 

3000 897.365 2082.925 1385.833 2091.276 486.060 2188.211 −38.099 

3100 899.378 2112.383 1408.798 2181.115 485.827 2244.896 −37.825 

3200 901.220 2140.967 1431.234 2271.146 485.344 2301.658 −37.570 

3300 902.910 2168.725 1453.163 2361.354 484.596 2358.474 −37.331 

3400 904.464 2195.703 1474.608 2451.724 483.557 2415.240 −37.105 

3500 905.895 2221.942 1495.587 2542.243 482.233 2472.025 −36.892 

3600 907.216 2247.481 1516.120 2632.899 480.643 2528.928 −36.693 

3700 908.438 2272.354 1536.224 2723.682 478.758 2585.896 −36.506 

3800 909.570 2296.596 1555.916 2814.584 476.556 2642.864 −36.328 

3900 910.621 2320.236 1575.212 2905.594 474.074 2699.849 −36.160 

4000 911.598 2343.304 1594.127 2996.705 471.295 2757.024 −36.002 

4100 912.508 2365.825 1612.676 3087.911 468.190 2814.207 −35.853 

4200 913.358 2387.824 1630.871 3179.205 464.783 2871.461 −35.711 

4300 914.151 2409.325 1648.725 3270.581 461.061 2928.721 −35.576 

4400 914.893 2430.350 1666.251 3362.033 457.032 2986.152 −35.449 

4500 915.588 2450.918 1683.461 3453.558 452.710 3043.728 −35.330 

4600 916.240 2471.049 1700.364 3545.150 448.047 3101.410 −35.217 

4700 916.853 2490.760 1716.972 3636.804 443.058 3159.097 −35.109 

4800 917.429 2510.069 1733.295 3728.519 437.784 3216.987 −35.007 

4900 917.971 2528.992 1749.341 3820.289 432.158 3274.870 −34.910 

5000 918.482 2547.542 1765.120 3912.112 426.264 3333.037 −34.819 

389
 
3.187. Dibenz[a,k]acephenanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

777080-19-0 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.15 Å 

11.31 Å 

4.474 Å 

1.252 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-1.6036

-1.0230

-2.1436

-3.3079

-3.0271

5.0223

5.5847

4.7801

3.6702

2.7987

3.3600

2.5031

1.4018

1.2662

2.5884

3.5377

2.8506

1.4065

-1.6679

-0.3862

0.7004

-1.8317

-0.7149

0.5615

1.6644

-0.8636

-0.0229

0.0581

-0.0267

-0.1596

-0.1526

-0.2677

-0.0203

0.1531

-0.3279

-0.1408

0.0905

0.2247

-0.1786

C

C

C

C

C

C

C

C

C

C

C

H

H

0.5410

1.1223

0.3127

-0.9143

-3.7945

-1.7435

-3.1463

-3.9622

-3.4260

-2.0525

-1.2407

-2.0136

-4.3113

0.2073

1.5146

2.7154

0.0778

0.2919

-1.1100

-0.9840

-2.1421

-3.3860

-3.5104

-2.4025

4.6175

3.2617

0.0222

0.1677

0.1966

0.0249

-0.2429

0.0683

-0.1175

-0.1351

0.0817

0.3520

0.3514

0.0121

-0.2534

H

H

H

H

H

H

H

H

H

H

H

H

5.6950

6.6742

5.2031

3.2296

2.9393

1.0073

0.8016

-4.8799

-5.0376

-4.0587

-1.6354

-0.1807

-2.5202

-0.2886

1.6936

-2.8169

2.6624

-1.8668

3.6898

0.3395

-2.0290

-4.2791

-4.4991

-2.5317

-0.4089

0.0273

0.3414

-0.5183

0.3612

-0.3922

0.3033

-0.3814

-0.3164

0.0637

0.5705

0.6053

390
 
Table 3.187: Table of thermodynamic 

Dibenz[a,k]acephenanthrylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

97.762 

193.576 

249.466 

S ◦

0.0 

333.938 

429.485 

478.636 

− G◦−H◦(298 K) 

T

∞

721.196 

551.459 

531.954 

H◦(T) − H◦(Tr) 

−44.831 

−38.726 

−24.395 

−13.329 

Δf H◦

478.440 

501.774 

489.423 

483.613 

Δf G◦

478.440 

541.174 

585.497 

610.188 

log Kf

∞

−282.675 

−152.913 

−127.489 

298.15 304.069 527.255 527.255 0.000 478.440 635.048 −111.255 

300 

350 

400 

450 

500 

306.142 

360.635 

411.125 

456.818 

497.628 

529.142 

580.469 

631.972 

683.082 

733.366 

527.261 

531.190 

540.570 

553.571 

569.045 

0.564 

17.248 

36.561 

58.280 

82.161 

478.250 

473.486 

469.352 

465.772 

462.667 

636.018 

662.701 

690.013 

717.814 

746.007 

−110.738 

−98.901 

−90.105 

−83.320 

−77.933 

600 

700 

800 

900 

1000 

566.005 

620.053 

663.404 

698.748 

727.965 

830.387 

921.855 

1007.583 

1087.830 

1163.010 

604.589 

643.448 

683.666 

724.164 

764.330 

135.479 

194.885 

259.134 

327.300 

398.680 

457.610 

453.898 

451.372 

449.880 

449.280 

803.176 

861.087 

919.433 

978.028 

1036.750 

−69.921 

−64.254 

−60.032 

−56.762 

−54.153 

1100 

1200 

1300 

1400 

1500 

752.378 

772.956 

790.424 

805.345 

818.164 

1233.571 

1299.944 

1362.522 

1421.659 

1477.670 

803.814 

842.420 

880.044 

916.639 

952.190 

472.733 

549.028 

627.220 

707.028 

788.219 

449.404 

450.129 

451.299 

452.798 

454.558 

1095.505 

1154.205 

1212.836 

1271.367 

1329.784 

−52.020 

−50.240 

−48.731 

−47.434 

−46.306 

1600 

1700 

1800 

1900 

2000 

829.236 

838.846 

847.228 

854.573 

861.036 

1530.835 

1581.402 

1629.592 

1675.600 

1719.602 

986.708 

1020.215 

1052.741 

1084.322 

1114.994 

870.603 

954.018 

1038.331 

1123.429 

1209.216 

456.464 

458.453 

460.460 

462.458 

464.399 

1388.069 

1446.210 

1504.291 

1562.214 

1620.055 

−45.315 

−44.436 

−43.652 

−42.947 

−42.311 

2100 

2200 

2300 

2400 

2500 

866.747 

871.815 

876.329 

880.363 

883.982 

1761.753 

1802.193 

1841.049 

1878.432 

1914.445 

1144.795 

1173.764 

1201.937 

1229.351 

1256.039 

1295.611 

1382.544 

1469.956 

1557.794 

1646.015 

466.216 

467.908 

469.471 

470.842 

472.033 

1677.790 

1735.444 

1793.023 

1850.495 

1908.014 

−41.732 

−41.204 

−40.720 

−40.274 

−39.865 

2600 

2700 

2800 

2900 

3000 

887.238 

890.178 

892.840 

895.257 

897.458 

1949.179 

1982.720 

2015.143 

2046.517 

2076.905 

1282.034 

1307.368 

1332.070 

1356.168 

1379.689 

1734.578 

1823.452 

1912.605 

2002.012 

2091.649 

473.010 

473.780 

474.318 

474.599 

474.661 

1965.386 

2022.788 

2080.186 

2137.521 

2194.874 

−39.484 

−39.132 

−38.806 

−38.500 

−38.215 

3100 

3200 

3300 

3400 

3500 

899.467 

901.305 

902.991 

904.540 

905.968 

2106.366 

2134.952 

2162.713 

2189.693 

2215.934 

1402.657 

1425.097 

1447.030 

1468.478 

1489.461 

2181.497 

2271.537 

2361.753 

2452.130 

2542.657 

474.437 

473.963 

473.223 

472.192 

470.876 

2252.161 

2309.525 

2366.942 

2424.309 

2481.695 

−37.948 

−37.698 

−37.465 

−37.244 

−37.037 

3600 

3700 

3800 

3900 

4000 

907.286 

908.505 

909.634 

910.682 

911.657 

2241.475 

2266.350 

2290.594 

2314.236 

2337.305 

1509.997 

1530.104 

1549.800 

1569.099 

1588.017 

2633.320 

2724.111 

2815.018 

2906.035 

2997.152 

469.292 

467.415 

465.219 

462.743 

459.970 

2539.199 

2596.767 

2654.335 

2711.920 

2769.695 

−36.842 

−36.659 

−36.486 

−36.321 

−36.168 

4100 

4200 

4300 

4400 

4500 

912.565 

913.411 

914.202 

914.942 

915.636 

2359.827 

2381.828 

2403.330 

2424.356 

2444.925 

1606.568 

1624.765 

1642.622 

1660.151 

1677.363 

3088.364 

3179.663 

3271.044 

3362.502 

3454.031 

456.871 

453.469 

449.752 

445.729 

441.411 

2827.478 

2885.332 

2943.191 

3001.222 

3059.397 

−36.022 

−35.884 

−35.752 

−35.628 

−35.512 

4600 

4700 

4800 

4900 

5000 

916.286 

916.897 

917.471 

918.012 

918.522 

2465.057 

2484.770 

2504.079 

2523.003 

2541.554 

1694.269 

1710.879 

1727.203 

1743.252 

1759.033 

3545.627 

3637.287 

3729.006 

3820.780 

3912.607 

436.754 

431.769 

426.499 

420.877 

414.987 

3117.679 

3175.965 

3234.453 

3292.935 

3351.701 

−35.402 

−35.296 

−35.197 

−35.102 

−35.014 

391
 
3.188. Naphth[2,1-l]acephenanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-27-9 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.25 Å 

10.12 Å 

5.983 Å 

1.309 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-3.9257

-3.3579

-1.9966

-1.1575

-1.8050

-3.1906

-1.5384

0.7376

1.1011

0.2783

2.4530

3.4339

3.0396

0.8750

-0.3392

-0.3823

0.7702

1.9892

2.0135

-1.5095

-1.6220

-0.3960

0.7662

-0.2639

-1.2737

-2.4665

0.6658

0.1593

-0.2024

0.0534

0.3057

0.6712

-0.9245

0.8908

0.2727

0.0029

-0.0026

0.2072

0.7570

C

C

C

C

C

C

C

C

C

C

C

H

H

1.6761

4.7186

4.5227

3.0968

0.9399

2.3514

0.2170

-1.0970

-4.1847

-3.6918

-2.3660

5.6587

5.2720

-2.6098

-0.6876

0.6031

0.9407

1.9870

2.0687

3.2104

3.2149

-1.4651

-2.5751

-2.5809

-1.2353

1.3073

1.1091

-0.2101

-0.5952

-0.4538

-0.2539

-0.5420

-0.1792

0.1840

-0.0571

-0.6997

-1.1662

-0.1925

-0.9508

H

H

H

H

H

H

H

H

H

H

H

H

3.7471

-0.5105

1.3617

2.7873

0.7454

-1.6342

-3.6330

-4.9714

-5.2278

-4.3293

-1.9973

-0.3005

-3.2795

-1.5149

-3.5456

3.0369

4.1516

4.1568

2.9706

0.8701

-1.4320

-3.4485

-3.4448

-1.7734

0.9445

-1.3108

1.5846

-0.8118

-0.3709

0.3439

0.9704

0.9936

0.2777

-0.8710

-1.7291

1.2132

392
 
Table 3.188: Table of thermodynamic data as a function of temperature for Naphth[2,1­

l]acephenanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.763 504.227 504.227 ∞

100 97.214 332.025 718.857 −38.683 527.604 567.195 −296.266 

200 193.329 427.178 549.214 −24.407 515.197 611.732 −159.765 

250 249.613 476.318 529.694 −13.344 509.385 636.539 −132.995 

298.15 304.512 524.989 524.989 0.000 504.227 661.510 −115.891 

300 306.595 526.879 524.995 0.565 504.037 662.485 −115.346 

350 361.311 578.293 528.930 17.277 499.302 689.278 −102.867 

400 411.953 629.897 538.327 36.628 495.206 716.696 −93.589 

450 457.740 681.111 551.353 58.391 491.670 744.599 −86.429 

500 498.597 731.495 566.856 82.319 488.612 772.888 −80.741 

600 566.976 828.694 602.469 135.735 483.653 830.235 −72.277 

700 620.963 920.307 641.399 195.236 480.035 888.308 −66.285 

800 664.231 1006.152 681.688 259.572 477.596 946.803 −61.819 

900 699.490 1086.491 722.252 327.816 476.182 1005.535 −58.359 

1000 728.626 1161.745 762.479 399.266 475.653 1064.388 −55.597 

1100 752.968 1232.366 802.019 473.382 475.839 1123.266 −53.338 

1200 773.482 1298.787 840.677 549.733 476.620 1182.084 −51.454 

1300 790.895 1361.405 878.348 627.975 477.840 1240.829 −49.856 

1400 805.769 1420.575 914.984 707.827 479.384 1299.470 −48.483 

1500 818.546 1476.614 950.575 789.059 481.184 1357.993 −47.289 

1600 829.581 1529.803 985.129 871.478 483.126 1416.382 −46.239 

1700 839.160 1580.390 1018.668 954.927 485.148 1474.627 −45.309 

1800 847.514 1628.597 1051.225 1039.270 487.185 1532.807 −44.480 

1900 854.834 1674.620 1082.833 1124.395 489.211 1590.829 −43.734 

2000 861.275 1718.634 1113.531 1210.207 491.177 1648.768 −43.061 

2100 866.968 1760.797 1143.356 1296.625 493.017 1706.599 −42.448 

2200 872.018 1801.247 1172.347 1383.579 494.730 1764.348 −41.890 

2300 876.516 1840.111 1200.541 1471.010 496.312 1822.021 −41.379 

2400 880.537 1877.502 1227.974 1558.867 497.701 1879.586 −40.907 

2500 884.144 1913.521 1254.680 1647.104 498.909 1937.198 −40.475 

2600 887.389 1948.262 1280.692 1735.683 499.902 1994.662 −40.072 

2700 890.319 1981.809 1306.041 1824.571 500.686 2052.156 −39.701 

2800 892.972 2014.236 1330.758 1913.738 501.238 2109.644 −39.355 

2900 895.381 2045.614 1354.870 2003.157 501.531 2167.070 −39.032 

3000 897.574 2076.007 1378.404 2092.807 501.606 2224.512 −38.731 

3100 899.576 2105.471 1401.385 2182.666 501.393 2281.890 −38.449 

3200 901.408 2134.061 1423.837 2272.716 500.929 2339.342 −38.185 

3300 903.088 2161.825 1445.782 2362.942 500.199 2396.849 −37.938 

3400 904.632 2188.808 1467.240 2453.329 499.178 2454.305 −37.705 

3500 906.055 2215.052 1488.233 2543.865 497.870 2511.779 −37.485 

3600 907.368 2240.595 1508.779 2634.537 496.295 2569.371 −37.280 

3700 908.583 2265.472 1528.895 2725.335 494.426 2627.026 −37.086 

3800 909.708 2289.718 1548.599 2816.250 492.238 2684.683 −36.903 

3900 910.753 2313.362 1567.907 2907.274 489.769 2742.355 −36.729 

4000 911.724 2336.432 1586.833 2998.398 487.003 2800.218 −36.566 

4100 912.629 2358.956 1605.391 3089.617 483.910 2858.087 −36.412 

4200 913.473 2380.959 1623.596 3180.922 480.515 2916.029 −36.265 

4300 914.261 2402.463 1641.460 3272.309 476.804 2973.975 −36.126 

4400 914.998 2423.490 1658.996 3363.773 472.786 3032.092 −35.995 

4500 915.689 2444.060 1676.214 3455.307 468.474 3090.354 −35.871 

4600 916.337 2464.193 1693.126 3546.909 463.822 3148.722 −35.754 

4700 916.946 2483.907 1709.742 3638.574 458.842 3207.094 −35.642 

4800 917.519 2503.217 1726.072 3730.297 453.577 3265.669 −35.537 

4900 918.058 2522.142 1742.126 3822.076 447.960 3324.237 −35.436 

5000 918.566 2540.694 1757.912 3913.908 442.074 3383.089 −35.342 

393
 
3.189. Naphth[2,1-e]aceanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-35-9 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.16 Å 

10.57 Å 

4.633 Å 

1.340 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

2.0920

2.3311

3.6723

4.7006

4.4187

3.1008

4.0123

3.0536

1.6839

1.2945

0.7560

-0.5607

-0.9892

1.9528

0.6067

0.2381

1.2140

2.5184

2.8816

-1.1290

-2.0872

-1.7406

-0.3938

-2.8466

-2.5786

-1.1993

-0.4581

-0.0771

0.1678

0.1571

-0.1534

-0.4912

0.3850

0.3008

0.0962

0.0072

0.0007

-0.1343

-0.1055

C

C

C

C

C

C

C

C

C

C

C

H

H

-0.1327

-0.7841

-2.1901

-3.0268

-2.3915

-4.4441

-4.9986

-4.1726

-2.8159

-2.8632

-1.7902

-3.9150

-1.7976

-0.0937

1.1310

1.2314

0.0899

-1.1511

0.2507

1.4874

2.6309

2.5101

-2.5398

-3.3787

-2.8128

-4.4647

0.0069

0.1708

0.1445

-0.0234

-0.1336

-0.0498

0.0900

0.2671

0.2951

-0.2376

-0.2378

-0.3011

-0.2994

H

H

H

H

H

H

H

H

H

H

H

H

-4.6481

-6.0853

-5.0667

-2.1794

-0.2102

1.1419

3.3166

5.0573

5.7258

5.2080

2.8902

1.0832

3.6107

1.6195

-0.6410

3.3920

2.0531

-3.8717

-3.1464

-1.3900

0.9055

3.2769

3.9139

2.2609

0.3807

0.0695

-0.1850

0.4329

0.3418

0.0350

0.4092

0.5880

0.3926

-0.1603

-0.7901

-0.7626

394
 
Table 3.189: Table of thermodynamic data as a function of temperature for Naphth[2,1­

e]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.961 489.589 489.589 ∞

100 98.510 334.661 722.710 −38.805 512.844 552.172 −288.419 

200 193.937 430.582 552.693 −24.422 500.545 596.399 −155.760 

250 249.740 479.803 533.169 −13.341 494.750 621.033 −129.755 

298.15 304.290 528.466 528.466 0.000 489.589 645.836 −113.145 

300 306.362 530.354 528.471 0.565 489.399 646.804 −112.616 

350 360.837 581.713 532.403 17.258 484.645 673.425 −100.501 

400 411.333 633.243 541.789 36.582 480.522 700.674 −91.497 

450 457.041 684.379 554.797 58.312 476.952 728.411 −84.550 

500 497.866 734.688 570.279 82.204 473.859 756.539 −79.033 

600 566.256 831.753 605.842 135.547 468.827 813.573 −70.826 

700 620.299 923.259 644.720 194.978 465.140 871.346 −65.019 

800 663.632 1009.020 684.956 259.251 462.638 929.550 −60.692 

900 698.954 1089.292 725.472 327.438 461.167 987.999 −57.341 

1000 728.148 1164.492 765.654 398.838 460.587 1046.575 −54.666 

1100 752.540 1235.070 805.154 472.908 460.728 1105.180 −52.480 

1200 773.099 1301.456 843.774 549.219 461.468 1163.730 −50.655 

1300 790.550 1364.045 881.411 627.424 462.651 1222.209 −49.108 

1400 805.457 1423.191 918.016 707.244 464.163 1280.587 −47.778 

1500 818.264 1479.209 953.578 788.446 465.933 1338.850 −46.622 

1600 829.325 1532.380 988.106 870.839 467.848 1396.981 −45.606 

1700 838.926 1582.953 1021.622 954.262 469.846 1454.968 −44.705 

1800 847.300 1631.147 1054.156 1038.583 471.861 1512.893 −43.902 

1900 854.638 1677.159 1085.744 1123.688 473.866 1570.660 −43.180 

2000 861.095 1721.163 1116.423 1209.481 475.813 1628.346 −42.527 

2100 866.801 1763.317 1146.231 1295.882 477.636 1685.924 −41.934 

2200 871.864 1803.760 1175.206 1382.820 479.333 1743.422 −41.393 

2300 876.374 1842.617 1203.384 1470.236 480.900 1800.844 −40.898 

2400 880.405 1880.002 1230.803 1558.079 482.276 1858.159 −40.441 

2500 884.020 1916.017 1257.495 1646.303 483.470 1915.521 −40.022 

2600 887.274 1950.753 1283.495 1734.871 484.452 1972.735 −39.632 

2700 890.212 1984.295 1308.833 1823.748 485.224 2029.980 −39.272 

2800 892.871 2016.719 1333.539 1912.904 485.766 2087.220 −38.937 

2900 895.286 2048.094 1357.641 2002.314 486.050 2144.398 −38.624 

3000 897.485 2078.483 1381.165 2091.954 486.115 2201.593 −38.332 

3100 899.492 2107.945 1404.137 2181.804 485.893 2258.722 −38.058 

3200 901.329 2136.532 1426.580 2271.847 485.421 2315.928 −37.803 

3300 903.013 2164.293 1448.516 2362.065 484.684 2373.187 −37.564 

3400 904.562 2191.274 1469.967 2452.445 483.656 2430.396 −37.338 

3500 905.988 2217.516 1490.952 2542.973 482.341 2487.624 −37.125 

3600 907.305 2243.057 1511.491 2633.639 480.760 2544.970 −36.926 

3700 908.522 2267.933 1531.601 2724.431 478.884 2602.379 −36.738 

3800 909.651 2292.177 1551.298 2815.340 476.690 2659.789 −36.561 

3900 910.698 2315.819 1570.599 2906.358 474.215 2717.216 −36.392 

4000 911.672 2338.889 1589.519 2997.477 471.444 2774.833 −36.235 

4100 912.579 2361.412 1608.073 3088.690 468.346 2832.457 −36.085 

4200 913.425 2383.413 1626.272 3179.991 464.946 2890.153 −35.944 

4300 914.216 2404.916 1644.131 3271.374 461.230 2947.854 −35.809 

4400 914.955 2425.941 1661.661 3362.833 457.208 3005.726 −35.682 

4500 915.648 2446.511 1678.875 3454.363 452.892 3063.743 −35.562 

4600 916.297 2466.643 1695.782 3545.961 448.236 3121.865 −35.449 

4700 916.908 2486.356 1712.394 3637.621 443.252 3179.993 −35.341 

4800 917.482 2505.666 1728.720 3729.341 437.983 3238.323 −35.239 

4900 918.022 2524.589 1744.770 3821.116 432.362 3296.646 −35.142 

5000 918.532 2543.141 1760.552 3912.944 426.473 3355.253 −35.051 

395
 
3.190. Naphth[2,1-l]aceanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-43-9 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.93 Å 

10.14 Å 

5.678 Å 

1.374 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

1.6607

-0.7620

-0.9773

-0.1872

1.2644

2.1098

-0.8873

-2.2664

-3.0558

-2.3784

-4.4732

-5.0907

-4.3809

-1.5997

-1.7719

-0.4220

0.6857

0.7213

-0.4264

1.9104

1.9674

0.8177

-0.3194

0.6896

-0.4921

-1.6349

0.8344

-0.8341

-0.2758

0.0167

-0.0309

0.1772

0.3062

0.5152

0.3407

-0.0899

0.4788

0.1644

-0.3187

C

C

C

C

C

C

C

C

C

C

C

H

H

-3.0271

1.8839

1.1491

-0.1526

3.4729

4.0240

3.2659

2.4955

3.8247

4.3095

-1.9515

-2.1205

0.6362

-1.5475

1.9509

3.1750

3.1508

-0.3505

0.8872

2.0160

-2.6742

-2.6308

-1.4836

-2.4290

-3.4361

-1.6297

-0.4502

-0.2545

-0.0876

0.2728

-0.1795

-0.6282

-0.6015

1.0131

0.5483

-0.0256

-0.9266

-1.3016

1.2291

H

H

H

H

H

H

H

H

H

H

H

H

-4.9311

-6.1773

-5.0494

-2.7452

-0.6928

1.6864

3.6969

5.0731

5.3524

4.4671

2.1361

0.2149

-2.5455

-0.5792

1.5509

2.9184

4.0788

4.1227

2.9900

0.9164

-1.4218

-3.5088

-3.5724

-2.1452

-0.5745

0.2750

0.8331

0.7778

0.4939

-0.2085

-0.8603

-0.9436

-0.3569

0.6701

1.5260

-1.1418

396
 
Table 3.190: Table of thermodynamic data as a function of temperature for Naphth[2,1­

l]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.755 512.166 512.166 ∞

100 96.946 332.127 719.039 −38.691 535.535 575.116 −300.403 

200 193.405 427.198 549.323 −24.425 523.119 619.650 −161.833 

250 249.809 476.369 529.788 −13.355 517.313 644.455 −134.649 

298.15 304.755 525.079 525.079 0.000 512.166 669.422 −117.278 

300 306.838 526.971 525.085 0.566 511.977 670.397 −116.724 

350 361.556 578.423 529.024 17.290 507.254 697.185 −104.047 

400 412.181 630.058 538.427 36.653 503.170 724.596 −94.621 

450 457.944 681.297 551.461 58.426 499.644 752.490 −87.345 

500 498.777 731.702 566.973 82.365 496.596 780.769 −81.565 

600 567.120 828.931 602.603 135.797 491.653 838.093 −72.961 

700 621.083 920.564 641.550 195.310 488.049 896.142 −66.870 

800 664.335 1006.424 681.853 259.657 485.621 954.610 −62.328 

900 699.583 1086.775 722.429 327.911 484.217 1013.315 −58.810 

1000 728.710 1162.038 762.667 399.370 483.696 1072.139 −56.002 

1100 753.045 1232.666 802.218 473.494 483.891 1130.987 −53.705 

1200 773.553 1299.094 840.884 549.852 484.679 1189.775 −51.788 

1300 790.960 1361.717 878.563 628.101 485.905 1248.489 −50.164 

1400 805.828 1420.892 915.207 707.960 487.456 1307.098 −48.767 

1500 818.601 1476.935 950.804 789.197 489.261 1365.590 −47.553 

1600 829.632 1530.127 985.363 871.622 491.209 1423.947 −46.486 

1700 839.207 1580.717 1018.908 955.075 493.236 1482.158 −45.540 

1800 847.558 1628.926 1051.470 1039.422 495.277 1540.306 −44.698 

1900 854.874 1674.952 1083.082 1124.552 497.307 1598.295 −43.939 

2000 861.313 1718.968 1113.784 1210.368 499.277 1656.200 −43.255 

2100 867.003 1761.132 1143.614 1296.790 501.121 1713.998 −42.632 

2200 872.051 1801.584 1172.608 1383.747 502.837 1771.713 −42.065 

2300 876.547 1840.449 1200.805 1471.181 504.422 1829.352 −41.545 

2400 880.566 1877.841 1228.241 1559.041 505.815 1886.884 −41.066 

2500 884.170 1913.862 1254.950 1647.281 507.025 1944.461 −40.626 

2600 887.414 1948.604 1280.965 1735.863 508.021 2001.891 −40.218 

2700 890.343 1982.152 1306.317 1824.753 508.807 2059.351 −39.840 

2800 892.994 2014.580 1331.036 1913.922 509.361 2116.805 −39.489 

2900 895.402 2045.959 1355.151 2003.344 509.657 2174.196 −39.161 

3000 897.593 2076.352 1378.687 2092.995 509.733 2231.604 −38.855 

3100 899.594 2105.817 1401.670 2182.856 509.522 2288.947 −38.568 

3200 901.425 2134.407 1424.123 2272.908 509.060 2346.365 −38.300 

3300 903.104 2162.172 1446.070 2363.136 508.332 2403.837 −38.049 

3400 904.648 2189.155 1467.530 2453.525 507.313 2461.258 −37.812 

3500 906.070 2215.400 1488.525 2544.062 506.006 2518.697 −37.589 

3600 907.382 2240.943 1509.072 2634.735 504.433 2576.255 −37.380 

3700 908.596 2265.821 1529.190 2725.535 502.565 2633.875 −37.183 

3800 909.721 2290.067 1548.895 2816.451 500.378 2691.497 −36.996 

3900 910.765 2313.711 1568.204 2907.476 497.910 2749.134 −36.820 

4000 911.736 2336.782 1587.131 2998.602 495.146 2806.962 −36.654 

4100 912.640 2359.306 1605.691 3089.821 492.054 2864.797 −36.497 

4200 913.483 2381.309 1623.898 3181.128 488.660 2922.703 −36.348 

4300 914.271 2402.813 1641.763 3272.516 484.950 2980.614 −36.207 

4400 915.008 2423.840 1659.299 3363.980 480.933 3038.696 −36.073 

4500 915.699 2444.411 1676.518 3455.516 476.622 3096.923 −35.947 

4600 916.346 2464.544 1693.431 3547.119 471.971 3155.256 −35.828 

4700 916.955 2484.258 1710.048 3638.784 466.992 3213.593 −35.714 

4800 917.527 2503.569 1726.380 3730.508 461.727 3272.133 −35.607 

4900 918.066 2522.493 1742.434 3822.288 456.111 3330.666 −35.505 

5000 918.573 2541.046 1758.222 3914.120 450.226 3389.482 −35.409 

397
 
3.191. Benzo[c]cyclopenta[qr]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-51-9 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.60 Å 

10.51 Å 

4.541 Å 

1.389 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-1.1514

-2.4296

-2.1469

-0.8038

-0.1253

-3.3289

-4.5641

-4.6058

-2.1617

-2.1590

-3.4195

-3.5542

-0.9437

1.3164

1.9787

3.4227

3.6167

2.3115

-2.9620

-2.3323

-0.9718

-2.2337

-0.8456

-0.2032

1.2296

-0.0489

-0.0268

-0.0920

-0.0794

-0.0010

0.0261

0.3449

0.1336

-0.0569

0.3100

0.0506

-0.0713

-0.1588

-0.0257

C

C

C

C

C

C

C

C

C

C

C

H

H

1.1729

0.4409

1.4632

2.1250

0.8259

3.1730

2.8480

3.9036

5.2112

5.5269

4.5245

-2.9239

-0.2733

1.9131

-0.4529

0.5138

-2.1964

-1.8055

-1.2562

0.0979

1.0187

0.5997

-0.7589

-1.6731

4.1832

4.5661

0.0933

-0.1000

0.0210

-0.3926

-0.3674

-0.1530

0.0383

0.2482

0.2731

0.0854

-0.1264

-0.1244

0.0342

H

H

H

H

H

H

H

H

H

H

H

H

-3.2994

-5.4853

-5.5691

-1.2166

-4.5509

1.9978

2.3943

0.0474

3.6592

6.0186

6.5742

4.7574

-4.0386

-2.9236

-0.4650

-2.7529

1.6747

2.6351

-3.2379

-2.5460

2.0817

1.3203

-1.0769

-2.7334

0.5432

0.1394

-0.1902

0.5159

-0.2493

0.1796

-0.6038

-0.5935

0.3930

0.4397

0.1092

-0.2761

398
 
Table 3.191: Table of thermodynamic 

Benzo[c]cyclopenta[qr]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

98.875 

194.109 

249.818 

S ◦

0.0 

336.776 

432.898 

482.147 

− G◦−H◦(298 K) 

T

∞

725.189 

555.052 

535.522 

H◦(T) − H◦(Tr) 

−45.067 

−38.841 

−24.431 

−13.344 

Δf H◦

474.509 

497.728 

485.456 

479.667 

Δf G◦

474.509 

536.844 

580.847 

605.365 

log Kf

∞

−280.413 

−151.699 

−126.481 

298.15 304.316 530.818 530.818 0.000 474.509 630.055 −110.381 

300 

350 

400 

450 

500 

306.386 

360.829 

411.301 

456.988 

497.793 

532.707 

584.067 

635.594 

686.725 

737.027 

530.824 

534.756 

544.141 

557.149 

572.630 

0.565 

17.259 

36.581 

58.309 

82.198 

474.319 

469.566 

465.441 

461.870 

458.773 

631.018 

657.522 

684.653 

712.273 

740.283 

−109.868 

−98.128 

−89.405 

−82.677 

−77.335 

600 

700 

800 

900 

1000 

566.151 

620.166 

663.480 

698.790 

727.977 

834.076 

925.564 

1011.305 

1091.559 

1166.742 

608.190 

647.063 

687.293 

727.802 

767.977 

135.532 

194.951 

259.210 

327.381 

398.764 

453.732 

450.033 

447.517 

446.030 

445.433 

797.085 

854.626 

912.600 

970.822 

1029.172 

−69.391 

−63.772 

−59.585 

−56.344 

−53.757 

1100 

1200 

1300 

1400 

1500 

752.368 

772.928 

790.384 

805.298 

818.112 

1237.303 

1303.674 

1366.249 

1425.383 

1481.391 

807.469 

846.082 

883.711 

920.310 

955.865 

472.817 

549.110 

627.299 

707.102 

788.289 

445.557 

446.280 

447.446 

448.942 

450.696 

1087.553 

1145.881 

1204.139 

1262.297 

1320.341 

−51.643 

−49.878 

−48.382 

−47.096 

−45.977 

1600 

1700 

1800 

1900 

2000 

829.181 

838.790 

847.172 

854.517 

860.981 

1534.552 

1585.116 

1633.303 

1679.308 

1723.307 

990.385 

1023.895 

1056.423 

1088.005 

1118.678 

870.667 

954.076 

1038.384 

1123.476 

1209.258 

452.597 

454.581 

456.582 

458.574 

460.510 

1378.254 

1436.025 

1493.734 

1551.286 

1608.757 

−44.994 

−44.123 

−43.346 

−42.647 

−42.016 

2100 

2200 

2300 

2400 

2500 

866.694 

871.764 

876.279 

880.316 

883.937 

1765.455 

1805.893 

1844.746 

1882.127 

1918.138 

1148.480 

1177.450 

1205.624 

1233.037 

1259.726 

1295.647 

1382.575 

1469.982 

1557.815 

1646.031 

462.322 

464.008 

465.566 

466.932 

468.118 

1666.121 

1723.405 

1780.614 

1837.716 

1894.866 

−41.442 

−40.918 

−40.438 

−39.996 

−39.590 

2600 

2700 

2800 

2900 

3000 

887.195 

890.137 

892.801 

895.220 

897.422 

1952.871 

1986.410 

2018.831 

2050.204 

2080.591 

1285.721 

1311.055 

1335.757 

1359.855 

1383.376 

1734.590 

1823.460 

1912.609 

2002.012 

2091.645 

469.092 

469.857 

470.391 

470.668 

470.726 

1951.869 

2008.902 

2065.930 

2122.897 

2179.881 

−39.213 

−38.864 

−38.540 

−38.237 

−37.954 

3100 

3200 

3300 

3400 

3500 

899.432 

901.272 

902.959 

904.510 

905.939 

2110.050 

2138.636 

2166.396 

2193.375 

2219.615 

1406.344 

1428.784 

1450.717 

1472.165 

1493.148 

2181.489 

2271.526 

2361.739 

2452.113 

2542.637 

470.499 

470.021 

469.278 

468.245 

466.925 

2236.800 

2293.795 

2350.844 

2407.843 

2464.860 

−37.689 

−37.442 

−37.210 

−36.991 

−36.785 

3600 

3700 

3800 

3900 

4000 

907.258 

908.478 

909.609 

910.658 

911.634 

2245.155 

2270.030 

2294.273 

2317.914 

2340.982 

1513.684 

1533.791 

1553.486 

1572.785 

1591.702 

2633.298 

2724.085 

2814.990 

2906.004 

2997.119 

465.339 

463.458 

461.260 

458.781 

456.007 

2521.996 

2579.196 

2636.397 

2693.614 

2751.021 

−36.592 

−36.411 

−36.239 

−36.076 

−35.924 

4100 

4200 

4300 

4400 

4500 

912.542 

913.390 

914.182 

914.923 

915.617 

2363.504 

2385.505 

2407.006 

2428.032 

2448.600 

1610.253 

1628.451 

1646.308 

1663.836 

1681.048 

3088.329 

3179.626 

3271.005 

3362.460 

3453.988 

452.905 

449.501 

445.782 

441.757 

437.437 

2808.436 

2865.923 

2923.414 

2981.078 

3038.885 

−35.779 

−35.642 

−35.512 

−35.389 

−35.274 

4600 

4700 

4800 

4900 

5000 

916.268 

916.879 

917.454 

917.996 

918.506 

2468.732 

2488.444 

2507.753 

2526.676 

2545.227 

1697.953 

1714.563 

1730.887 

1746.936 

1762.716 

3545.582 

3637.240 

3728.957 

3820.730 

3912.555 

432.778 

427.791 

422.519 

416.896 

411.004 

3096.799 

3154.718 

3212.839 

3270.953 

3329.352 

−35.165 

−35.060 

−34.962 

−34.868 

−34.781 

399
 
3.192. Dibenz[e,j]aceanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

53974-16-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.44 Å 

10.58 Å 

3.885 Å 

1.366 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

1.1210

2.3104

1.8173

0.4548

-0.0275

-3.9793

-2.7401

-5.0519

-5.1437

-3.7913

-2.6208

-2.4995

-3.7010

1.1689

1.9916

3.3791

3.3717

1.9807

-2.7186

-2.1157

-0.5624

-1.9375

0.0679

-0.7111

2.1227

1.5047

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-1.2778

-1.3203

-0.1470

1.1118

3.5211

3.5799

2.4135

2.5336

3.7776

4.9352

4.8387

2.4722

-0.2077

1.3648

-0.0619

-0.8311

-0.2212

1.3903

-0.0595

-0.8608

-2.2615

-2.8578

-2.0688

-0.6926

4.2479

4.2355

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-4.0604

-1.8222

-5.9585

-6.1233

-2.4219

-4.6334

-0.2187

4.4577

1.6182

3.8658

5.9181

5.7469

-3.8105

-2.7231

0.0535

-2.4264

3.2162

2.0810

-1.9323

1.9585

-2.8684

-3.9492

-2.5514

-0.0785

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

400
 
Table 3.192: Table of thermodynamic data as a function of temperature for Dibenz[e,j]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.188 457.650 457.650 ∞

100 99.735 338.554 727.493 −38.894 480.816 519.754 −271.486 

200 194.326 435.058 557.218 −24.432 468.596 563.555 −147.182 

250 249.822 484.332 537.690 −13.339 462.812 587.963 −122.846 

298.15 304.145 532.989 532.989 0.000 457.650 612.548 −107.314 

300 306.209 534.876 532.994 0.565 457.459 613.508 −106.819 

350 360.509 586.198 536.924 17.246 452.694 639.904 −95.498 

400 410.881 637.675 546.302 36.549 448.550 666.930 −87.090 

450 456.511 688.752 559.298 58.255 444.956 694.447 −80.608 

500 497.293 739.003 574.764 82.120 441.835 722.357 −75.463 

600 565.673 835.962 610.289 135.404 436.745 778.966 −67.814 

700 619.756 927.381 649.127 194.778 433.001 836.322 −62.406 

800 663.151 1013.073 689.323 259.000 430.448 894.117 −58.379 

900 698.536 1093.292 729.801 327.142 428.932 952.164 −55.261 

1000 727.787 1168.451 769.948 398.503 428.313 1010.341 −52.774 

1100 752.230 1238.997 809.416 472.540 428.420 1068.553 −50.740 

1200 772.831 1305.358 848.007 548.821 429.132 1126.711 −49.043 

1300 790.318 1367.927 885.617 627.002 430.290 1184.801 −47.605 

1400 805.255 1427.056 922.199 706.800 431.780 1242.792 −46.368 

1500 818.087 1483.062 957.740 787.983 433.531 1300.669 −45.292 

1600 829.170 1536.222 992.248 870.359 435.430 1358.415 −44.347 

1700 838.789 1586.786 1025.746 953.768 437.413 1416.018 −43.508 

1800 847.178 1634.973 1058.264 1038.076 439.415 1473.561 −42.761 

1900 854.528 1680.978 1089.837 1123.169 441.408 1530.945 −42.088 

2000 860.996 1724.978 1120.502 1208.952 443.345 1588.249 −41.480 

2100 866.712 1767.127 1150.297 1295.344 445.158 1645.447 −40.927 

2200 871.784 1807.566 1179.260 1382.273 446.847 1702.563 −40.423 

2300 876.300 1846.420 1207.428 1469.682 448.407 1759.605 −39.961 

2400 880.337 1883.802 1234.836 1557.517 449.775 1816.540 −39.535 

2500 883.959 1919.814 1261.519 1645.735 450.963 1873.522 −39.144 

2600 887.217 1954.548 1287.510 1734.297 451.939 1930.357 −38.781 

2700 890.159 1988.088 1312.840 1823.168 452.706 1987.222 −38.444 

2800 892.822 2020.510 1337.538 1912.320 453.242 2044.083 −38.132 

2900 895.241 2051.883 1361.633 2001.725 453.521 2100.882 −37.840 

3000 897.443 2082.270 1385.150 2091.360 453.582 2157.698 −37.568 

3100 899.452 2111.731 1408.116 2181.207 453.356 2214.449 −37.312 

3200 901.292 2140.317 1430.552 2271.245 452.881 2271.276 −37.074 

3300 902.978 2168.077 1452.483 2361.460 452.140 2328.157 −36.851 

3400 904.529 2195.057 1473.929 2451.836 451.108 2384.988 −36.640 

3500 905.957 2221.298 1494.909 2542.362 449.790 2441.837 −36.442 

3600 907.276 2246.838 1515.443 2633.024 448.206 2498.805 −36.256 

3700 908.495 2271.713 1535.548 2723.814 446.327 2555.836 −36.081 

3800 909.625 2295.957 1555.241 2814.720 444.131 2612.868 −35.916 

3900 910.674 2319.598 1574.538 2905.736 441.654 2669.917 −35.759 

4000 911.649 2342.667 1593.454 2996.853 438.880 2727.156 −35.612 

4100 912.557 2365.189 1612.003 3088.063 435.780 2784.402 −35.473 

4200 913.404 2387.190 1630.199 3179.362 432.378 2841.720 −35.341 

4300 914.195 2408.692 1648.054 3270.742 428.660 2899.044 −35.216 

4400 914.936 2429.718 1665.582 3362.199 424.636 2956.538 −35.098 

4500 915.629 2450.287 1682.792 3453.728 420.318 3014.177 −34.987 

4600 916.280 2470.419 1699.696 3545.324 415.659 3071.923 −34.882 

4700 916.891 2490.131 1716.305 3636.983 410.674 3129.672 −34.782 

4800 917.466 2509.441 1732.628 3728.701 405.403 3187.625 −34.688 

4900 918.007 2528.364 1748.675 3820.475 399.781 3245.571 −34.597 

5000 918.517 2546.915 1764.455 3912.301 393.891 3303.800 −34.514 

401
 
3.193. Naphth[1,2-j]aceanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-59-7 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.06 Å 

10.08 Å 

4.953 Å 

1.395 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

2.1494

2.4209

3.7690

4.7681

4.4546

3.1323

4.1496

3.2281

1.8575

1.4153

0.9528

-0.3627

-0.8980

1.7980

0.4898

0.1789

1.1820

2.4515

2.7506

-1.1617

-2.1567

-1.8592

-0.5410

-2.9664

-2.7568

-1.4261

0.5791

0.1010

-0.1840

-0.1180

0.2924

0.6714

-0.4884

-0.4195

-0.1577

-0.0277

-0.0108

0.2095

0.1629

C

C

C

C

C

C

C

C

C

C

C

H

H

-0.0243

-2.2684

-2.7503

-1.9481

-0.5611

-2.6464

-4.0148

-4.8158

-4.1836

-4.5804

-3.4634

-5.6146

-3.4219

-0.2983

-1.2102

0.0990

1.1992

0.9671

2.4269

2.4612

1.3087

0.1219

-1.2690

-2.0469

-1.5879

-3.1177

-0.0308

0.2205

0.0123

-0.2669

-0.2901

-0.4966

-0.4344

-0.1556

0.0662

0.3414

0.4241

0.4522

0.6150

H

H

H

H

H

H

H

H

H

H

H

H

-4.5370

-5.9058

-2.0693

0.0973

-1.0560

1.3640

3.5176

5.1955

5.7981

5.2225

2.8962

1.1307

3.4086

1.4010

3.3304

1.8147

-3.5877

-3.9820

-3.2015

-1.3736

0.9216

3.2298

3.7518

2.0551

-0.6087

-0.1323

-0.7204

-0.5262

0.3840

-0.0507

-0.5824

-0.7378

-0.3878

0.3460

1.0473

0.9000

402
 
Table 3.193: Table of thermodynamic data as a function of temperature for Naphth[1,2­

j]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.878 502.634 502.634 ∞

100 97.741 334.635 722.011 −38.738 525.957 565.287 −295.270 

200 193.589 430.074 552.184 −24.422 513.590 609.546 −159.194 

250 249.763 479.259 532.654 −13.349 507.788 634.207 −132.508 

298.15 304.556 527.948 527.948 0.000 502.634 659.036 −115.458 

300 306.634 529.838 527.954 0.565 502.445 660.005 −114.915 

350 361.249 581.251 531.890 17.276 497.709 686.650 −102.475 

400 411.811 632.841 541.285 36.622 493.608 713.921 −93.227 

450 457.539 684.034 554.308 58.377 490.063 741.677 −86.090 

500 498.358 734.395 569.807 82.294 486.995 769.820 −80.421 

600 566.704 831.547 605.407 135.684 482.009 826.880 −71.985 

700 620.689 923.118 644.323 195.157 478.364 884.669 −66.013 

800 663.970 1008.927 684.595 259.466 475.899 942.885 −61.563 

900 699.246 1089.236 725.142 327.685 474.459 1001.341 −58.115 

1000 728.401 1164.465 765.354 399.112 473.906 1059.921 −55.363 

1100 752.761 1235.066 804.879 473.206 474.071 1118.528 −53.113 

1200 773.292 1301.470 843.522 549.537 474.832 1177.077 −51.236 

1300 790.721 1364.073 881.180 627.761 476.033 1235.554 −49.644 

1400 805.609 1423.231 917.805 707.596 477.561 1293.929 −48.276 

1500 818.400 1479.259 953.384 788.813 479.345 1352.187 −47.086 

1600 829.447 1532.439 987.927 871.218 481.274 1410.313 −46.041 

1700 839.036 1583.018 1021.457 954.653 483.283 1468.294 −45.114 

1800 847.400 1631.218 1054.004 1038.985 485.308 1526.212 −44.289 

1900 854.728 1677.235 1085.604 1124.099 487.322 1583.972 −43.546 

2000 861.178 1721.244 1116.294 1209.901 489.278 1641.649 −42.875 

2100 866.877 1763.402 1146.112 1296.310 491.109 1699.220 −42.265 

2200 871.934 1803.848 1175.096 1383.255 492.814 1756.708 −41.709 

2300 876.439 1842.709 1203.283 1470.678 494.388 1814.121 −41.199 

2400 880.465 1880.096 1230.710 1558.527 495.769 1871.427 −40.730 

2500 884.076 1916.113 1257.410 1646.757 496.970 1928.779 −40.299 

2600 887.326 1950.852 1283.417 1735.330 497.957 1985.984 −39.898 

2700 890.260 1984.395 1308.761 1824.212 498.734 2043.219 −39.528 

2800 892.916 2016.821 1333.474 1913.373 499.280 2100.449 −39.184 

2900 895.328 2048.197 1357.581 2002.787 499.568 2157.616 −38.862 

3000 897.524 2078.588 1381.111 2092.431 499.638 2214.801 −38.562 

3100 899.529 2108.051 1404.088 2182.285 499.420 2271.920 −38.281 

3200 901.364 2136.639 1426.535 2272.331 498.952 2329.115 −38.018 

3300 903.046 2164.402 1448.476 2362.553 498.218 2386.363 −37.772 

3400 904.593 2191.383 1469.932 2452.936 497.193 2443.562 −37.540 

3500 906.017 2217.626 1490.921 2543.468 495.881 2500.778 −37.321 

3600 907.333 2243.168 1511.464 2634.136 494.302 2558.113 −37.116 

3700 908.549 2268.045 1531.577 2724.931 492.429 2615.511 −36.924 

3800 909.676 2292.290 1551.278 2815.843 490.238 2672.910 −36.741 

3900 910.722 2315.933 1570.583 2906.863 487.766 2730.326 −36.568 

4000 911.695 2339.002 1589.506 2997.985 484.997 2787.931 −36.406 

4100 912.601 2361.526 1608.062 3089.200 481.902 2845.544 −36.252 

4200 913.446 2383.528 1626.265 3180.503 478.503 2903.228 −36.106 

4300 914.235 2405.031 1644.127 3271.887 474.790 2960.918 −35.967 

4400 914.974 2426.057 1661.660 3363.348 470.770 3018.778 −35.837 

4500 915.666 2446.627 1678.876 3454.881 466.455 3076.783 −35.714 

4600 916.315 2466.760 1695.786 3546.480 461.800 3134.895 −35.597 

4700 916.924 2486.473 1712.400 3638.142 456.819 3193.010 −35.486 

4800 917.498 2505.783 1728.728 3729.864 451.551 3251.329 −35.381 

4900 918.038 2524.707 1744.780 3821.641 445.932 3309.640 −35.280 

5000 918.546 2543.259 1760.565 3913.470 440.045 3368.236 −35.187 

403
 
3.194. Benzo[c]cyclopenta[hi]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-67-7 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.39 Å 

10.00 Å 

4.982 Å 

1.439 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-2.6925

-3.9974

-4.0763

-2.7304

-1.8293

-0.4956

-0.0055

-0.9204

-0.4714

0.8492

1.4049

1.7963

3.1616

-2.5739

-2.2101

-0.7687

-0.3130

-1.3969

-1.1477

0.1850

1.2470

2.5893

2.8768

0.4803

1.8268

2.1855

0.5137

0.3701

0.0726

0.0410

0.3076

0.3201

0.0486

-0.1225

-0.2027

-0.0348

0.0218

0.1076

0.3561

C

C

C

C

C

C

C

C

C

C

C

H

H

4.1184

2.4620

3.7934

4.8337

4.5774

3.2750

2.2497

-2.3402

-5.0733

-4.7013

-3.3882

-2.3071

-4.8724

1.2336

-0.5100

-0.1353

-1.0912

-2.3832

-2.7437

-1.8302

0.9937

0.1506

1.5002

1.9245

-3.5658

-2.8508

0.4571

-0.0903

0.1900

0.1450

-0.2449

-0.6262

-0.5533

-0.1660

-0.1370

-0.3648

-0.3765

0.7402

0.4589

H

H

H

H

H

H

H

H

H

H

H

H

0.2148

-1.2244

1.2001

3.4063

5.1552

5.8512

5.3799

3.0818

1.2467

-6.1302

-5.4991

-3.1217

-1.9513

3.3756

3.9153

3.2463

1.4920

-0.7828

-3.1268

-3.7589

-2.1365

-0.1320

2.2320

2.9778

0.5543

-0.3626

-0.0222

0.4863

0.7006

0.4120

-0.2797

-0.9885

-0.8800

-0.1265

-0.5330

-0.5426

404
 
Table 3.194: Table of thermodynamic 

Benzo[c]cyclopenta[hi]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

97.831 

193.342 

249.431 

S ◦

0.0 

335.034 

430.422 

479.543 

− G◦−H◦(298 K) 

T

∞

722.003 

552.375 

532.871 

H◦(T) − H◦(Tr) 

−44.853 

−38.697 

−24.391 

−13.332 

Δf H◦

484.636 

508.000 

495.624 

489.807 

Δf G◦

484.636 

547.290 

591.510 

616.155 

log Kf

∞

−285.869 

−154.483 

−128.736 

298.15 304.201 528.170 528.170 0.000 484.636 640.971 −112.293 

300 

350 

400 

450 

500 

306.279 

360.907 

411.496 

457.256 

498.103 

530.058 

581.417 

632.963 

684.121 

734.454 

528.176 

532.107 

541.494 

554.505 

569.992 

0.565 

17.258 

36.588 

58.327 

82.231 

484.446 

479.693 

475.575 

472.016 

468.934 

641.940 

668.576 

695.839 

723.590 

751.730 

−111.769 

−99.777 

−90.865 

−83.990 

−78.531 

600 

700 

800 

900 

1000 

566.496 

620.515 

663.819 

699.113 

728.283 

831.564 

923.105 

1008.892 

1089.185 

1164.401 

605.567 

644.460 

684.711 

725.241 

765.437 

135.598 

195.052 

259.345 

327.549 

398.964 

463.925 

460.261 

457.779 

456.326 

455.761 

808.786 

866.575 

924.793 

983.254 

1041.840 

−70.410 

−64.663 

−60.382 

−57.065 

−54.419 

1100 

1200 

1300 

1400 

1500 

752.655 

773.196 

790.634 

805.530 

818.327 

1234.990 

1301.386 

1363.982 

1423.133 

1479.156 

804.948 

843.579 

881.226 

917.840 

953.411 

473.046 

549.368 

627.582 

707.410 

788.619 

455.914 

456.665 

457.857 

459.376 

461.153 

1100.454 

1159.011 

1217.497 

1275.881 

1334.149 

−52.255 

−50.449 

−48.919 

−47.603 

−46.458 

1600 

1700 

1800 

1900 

2000 

829.381 

838.975 

847.344 

854.677 

861.130 

1532.331 

1582.907 

1631.104 

1677.118 

1721.125 

987.946 

1021.468 

1054.008 

1085.602 

1116.286 

871.017 

954.446 

1038.772 

1123.881 

1209.678 

463.075 

465.078 

467.097 

469.106 

471.057 

1392.285 

1450.277 

1508.207 

1565.978 

1623.668 

−45.453 

−44.561 

−43.766 

−43.051 

−42.405 

2100 

2200 

2300 

2400 

2500 

866.833 

871.894 

876.400 

880.429 

884.043 

1763.280 

1803.724 

1842.583 

1879.969 

1915.984 

1146.099 

1175.078 

1203.260 

1230.683 

1257.379 

1296.082 

1383.023 

1470.442 

1558.287 

1646.514 

472.883 

474.583 

476.153 

477.532 

478.728 

1681.250 

1738.751 

1796.176 

1853.495 

1910.860 

−41.818 

−41.282 

−40.792 

−40.339 

−39.924 

2600 

2700 

2800 

2900 

3000 

887.295 

890.231 

892.889 

895.303 

897.500 

1950.722 

1984.264 

2016.689 

2048.064 

2078.454 

1283.382 

1308.723 

1333.432 

1357.536 

1381.063 

1735.084 

1823.962 

1913.120 

2002.532 

2092.174 

479.712 

480.487 

481.030 

481.315 

481.382 

1968.078 

2025.326 

2082.569 

2139.749 

2196.947 

−39.538 

−39.181 

−38.850 

−38.540 

−38.251 

3100 

3200 

3300 

3400 

3500 

899.506 

901.342 

903.026 

904.573 

905.999 

2107.916 

2136.504 

2164.266 

2191.247 

2217.489 

1404.037 

1426.482 

1448.420 

1469.873 

1490.861 

2182.026 

2272.069 

2362.289 

2452.670 

2543.200 

481.162 

480.692 

479.955 

478.929 

477.615 

2254.080 

2311.288 

2368.550 

2425.762 

2482.992 

−37.980 

−37.727 

−37.490 

−37.267 

−37.056 

3600 

3700 

3800 

3900 

4000 

907.315 

908.532 

909.660 

910.707 

911.681 

2243.031 

2267.907 

2292.151 

2315.794 

2338.863 

1511.401 

1531.513 

1551.212 

1570.514 

1589.436 

2633.866 

2724.659 

2815.570 

2906.589 

2997.709 

476.035 

474.160 

471.967 

469.493 

466.723 

2540.341 

2597.753 

2655.166 

2712.595 

2770.215 

−36.859 

−36.673 

−36.497 

−36.330 

−36.175 

4100 

4200 

4300 

4400 

4500 

912.587 

913.433 

914.223 

914.962 

915.654 

2361.386 

2383.388 

2404.891 

2425.917 

2446.486 

1607.990 

1626.191 

1644.052 

1661.583 

1678.798 

3088.923 

3180.224 

3271.607 

3363.067 

3454.598 

463.626 

460.227 

456.512 

452.491 

448.175 

2827.841 

2885.539 

2943.243 

3001.117 

3059.137 

−36.026 

−35.886 

−35.753 

−35.627 

−35.509 

4600 

4700 

4800 

4900 

5000 

916.304 

916.914 

917.488 

918.028 

918.537 

2466.619 

2486.331 

2505.642 

2524.565 

2543.117 

1695.706 

1712.319 

1728.646 

1744.697 

1760.480 

3546.196 

3637.858 

3729.578 

3821.354 

3913.183 

443.519 

438.536 

433.268 

427.648 

421.759 

3117.262 

3175.392 

3233.724 

3292.050 

3350.659 

−35.397 

−35.290 

−35.189 

−35.093 

−35.003 

405
 
3.195. Naphth[2,3-l]acephenanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-73-5 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.25 Å 

10.15 Å 

4.656 Å 

1.503 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

3.9220

2.8867

3.4715

4.9205

5.1830

-5.0645

-2.9537

-3.6381

-4.9547

-5.7000

-3.5939

-2.8943

-1.4925

-1.3038

-0.3231

0.9709

0.7490

-0.5793

0.3483

1.6325

0.4217

-2.0176

-0.8386

-1.9802

-0.7530

-0.6975

-0.0096

-0.0470

-0.2428

-0.3742

-0.2396

0.1389

0.2520

0.0823

-0.3482

-0.0694

-0.4041

-0.1804

-0.2124

C

C

C

C

C

C

C

C

C

C

C

H

H

-0.7981

-1.5646

-0.8996

0.4377

0.6549

1.2438

2.6546

1.5320

3.5864

2.2193

1.2329

5.6354

6.1535

0.4856

1.6775

2.9507

3.0284

0.5709

1.8432

2.0543

-0.5764

-2.6065

-2.8952

-1.9348

1.5505

-1.0692

0.0249

0.1981

0.2535

0.0868

0.0405

-0.0373

-0.2075

0.1299

0.2431

0.4774

0.4334

-0.5482

-0.2848

H

H

H

H

H

H

H

H

H

H

H

H

-5.6285

-3.5250

-5.4955

-6.7921

-3.0132

-0.9531

-1.5074

0.9427

3.0407

4.3357

1.9454

0.2000

1.2634

2.5559

-2.9547

-0.9036

-2.8847

-1.6250

3.8511

4.0017

3.0753

-3.4026

-3.9297

-2.2301

0.3513

0.4100

-0.5161

-0.0276

-0.6177

-0.4510

0.3998

0.0708

-0.3032

0.2826

0.7132

0.6610

406
 
Table 3.195: Table of thermodynamic data as a function of temperature for Naphth[2,3­

l]acephenanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.827 489.969 489.969 ∞

100 97.493 335.264 722.089 −38.683 513.347 552.614 −288.650 

200 193.322 430.526 552.488 −24.392 500.955 596.820 −155.870 

250 249.460 479.649 532.982 −13.333 495.138 621.460 −129.844 

298.15 304.220 528.281 528.281 0.000 489.969 646.271 −113.222 

300 306.297 530.169 528.287 0.565 489.779 647.240 −112.692 

350 360.884 581.528 532.218 17.258 485.026 673.870 −100.568 

400 411.426 633.067 541.605 36.585 480.906 701.128 −91.556 

450 457.148 684.215 554.615 58.320 477.342 728.874 −84.604 

500 497.971 734.535 570.099 82.218 474.253 757.009 −79.083 

600 566.348 831.619 605.668 135.571 469.231 814.058 −70.869 

700 620.380 923.138 644.552 195.010 465.552 871.843 −65.056 

800 663.710 1008.909 684.795 259.291 463.058 930.059 −60.725 

900 699.031 1089.190 725.317 327.486 461.595 988.519 −57.371 

1000 728.225 1164.399 765.505 398.894 461.023 1047.104 −54.694 

1100 752.617 1234.984 805.010 472.971 461.172 1105.719 −52.505 

1200 773.174 1301.377 843.635 549.290 461.920 1164.277 −50.679 

1300 790.624 1363.971 881.277 627.503 463.110 1222.764 −49.130 

1400 805.529 1423.123 917.887 707.330 464.629 1281.149 −47.799 

1500 818.333 1479.146 953.453 788.539 466.406 1339.418 −46.642 

1600 829.391 1532.321 987.985 870.938 468.328 1397.555 −45.625 

1700 838.989 1582.898 1021.505 954.368 470.333 1455.548 −44.723 

1800 847.359 1631.095 1054.042 1038.695 472.353 1513.478 −43.919 

1900 854.694 1677.110 1085.634 1123.805 474.364 1571.250 −43.196 

2000 861.148 1721.118 1116.316 1209.604 476.317 1628.941 −42.543 

2100 866.851 1763.274 1146.127 1296.010 478.144 1686.524 −41.949 

2200 871.912 1803.719 1175.104 1382.953 479.847 1744.025 −41.408 

2300 876.418 1842.579 1203.286 1470.374 481.418 1801.451 −40.911 

2400 880.447 1879.965 1230.707 1558.221 482.798 1858.770 −40.454 

2500 884.060 1915.982 1257.402 1646.449 483.997 1916.135 −40.035 

2600 887.312 1950.719 1283.404 1735.021 484.982 1973.354 −39.644 

2700 890.247 1984.263 1308.744 1823.901 485.759 2030.602 −39.284 

2800 892.905 2016.688 1333.452 1913.061 486.303 2087.845 −38.948 

2900 895.318 2048.064 1357.556 2002.474 486.590 2145.025 −38.635 

3000 897.515 2078.454 1381.082 2092.117 486.659 2202.223 −38.343 

3100 899.521 2107.917 1404.055 2181.971 486.440 2259.356 −38.069 

3200 901.356 2136.505 1426.500 2272.016 485.971 2316.564 −37.813 

3300 903.039 2164.267 1448.438 2362.237 485.236 2373.826 −37.574 

3400 904.586 2191.249 1469.890 2452.619 484.210 2431.038 −37.348 

3500 906.011 2217.491 1490.877 2543.150 482.898 2488.268 −37.135 

3600 907.327 2243.033 1511.417 2633.818 481.319 2545.616 −36.935 

3700 908.544 2267.910 1531.528 2724.612 479.445 2603.028 −36.747 

3800 909.671 2292.154 1551.227 2815.523 477.254 2660.441 −36.570 

3900 910.718 2315.797 1570.529 2906.544 474.781 2717.870 −36.401 

4000 911.691 2338.867 1589.451 2997.665 472.012 2775.489 −36.243 

4100 912.597 2361.390 1608.005 3088.879 468.916 2833.115 −36.094 

4200 913.442 2383.392 1626.206 3180.182 465.517 2890.813 −35.952 

4300 914.232 2404.895 1644.066 3271.566 461.803 2948.516 −35.817 

4400 914.971 2425.921 1661.597 3363.027 457.783 3006.390 −35.690 

4500 915.663 2446.491 1678.811 3454.559 453.468 3064.409 −35.570 

4600 916.312 2466.623 1695.720 3546.158 448.813 3122.534 −35.457 

4700 916.922 2486.336 1712.332 3637.820 443.831 3180.663 −35.348 

4800 917.495 2505.647 1728.659 3729.541 438.563 3238.995 −35.247 

4900 918.035 2524.570 1744.710 3821.318 432.944 3297.320 −35.149 

5000 918.544 2543.122 1760.493 3913.147 427.056 3355.929 −35.058 

407
 
3.196. Cyclopenta[fg]pentaphene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

777080-20-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.04 Å 

10.16 Å 

3.886 Å 

1.578 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-1.2864

-0.7775

-1.9762

-3.0874

-2.6811

5.4898

5.9886

5.1304

4.1442

3.2250

3.7214

2.8157

1.8300

0.9682

2.3295

3.1845

2.3956

0.9816

-1.6633

-0.3359

0.7266

-1.8980

-0.8094

0.5131

1.5961

-1.0252

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.9486

1.4488

0.5537

-0.4924

-1.1614

-2.5787

-3.3643

-4.7840

-5.3928

-4.6179

-3.2540

-1.9378

-4.1264

0.0371

1.3830

2.5348

-0.1839

-1.3977

-1.4366

-0.2485

-0.3447

-1.5669

-2.7543

-2.6937

4.2716

2.7206

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

6.2009

7.0720

5.5080

3.7501

3.2145

1.4392

0.9915

-0.5898

-5.3702

-6.4848

-5.1321

-2.6547

-2.4959

-0.1776

1.7554

-2.9205

2.6186

-2.0531

3.5392

-2.3362

0.5812

-1.6466

-3.7210

-3.6114

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

408
 
Table 3.196: Table of thermodynamic data as a function of temperature for Cyclopenta[fg]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.313 467.390 467.390 ∞

100 99.677 338.884 729.183 −39.030 490.420 529.325 −276.485 

200 195.061 435.601 558.265 −24.533 478.235 573.085 −149.671 

250 250.872 485.075 538.656 −13.395 472.497 597.462 −124.830 

298.15 305.393 533.935 533.935 0.000 467.390 622.006 −108.971 

300 307.462 535.830 533.941 0.567 467.202 622.964 −108.465 

350 361.858 587.353 537.886 17.314 462.501 649.307 −96.902 

400 412.248 639.013 547.299 36.685 458.426 676.271 −88.310 

450 457.848 690.250 560.342 58.458 454.900 703.717 −81.684 

500 498.575 740.638 575.861 82.389 451.844 731.549 −76.423 

600 566.823 837.820 611.496 135.795 446.875 787.982 −68.599 

700 620.783 929.407 650.439 195.278 443.240 845.144 −63.064 

800 664.072 1015.228 690.733 259.597 440.784 902.730 −58.941 

900 699.368 1095.551 731.299 327.826 439.356 960.555 −55.748 

1000 728.543 1170.794 771.527 399.267 438.817 1018.503 −53.200 

1100 752.920 1241.408 811.067 473.375 438.996 1076.477 −51.117 

1200 773.461 1307.826 849.724 549.723 439.774 1134.391 −49.378 

1300 790.895 1370.444 887.394 627.964 440.992 1192.231 −47.903 

1400 805.785 1429.614 924.030 707.818 442.537 1249.969 −46.636 

1500 818.574 1485.655 959.621 789.051 444.339 1307.588 −45.533 

1600 829.617 1538.845 994.174 871.474 446.285 1365.073 −44.564 

1700 839.201 1589.435 1027.714 954.926 448.311 1422.413 −43.705 

1800 847.559 1637.644 1060.270 1039.274 450.352 1479.689 −42.939 

1900 854.881 1683.670 1091.879 1124.404 452.382 1536.805 −42.249 

2000 861.323 1727.687 1122.577 1210.220 454.353 1593.839 −41.626 

2100 867.016 1769.852 1152.402 1296.643 456.198 1650.765 −41.060 

2200 872.066 1810.304 1181.394 1383.602 457.916 1707.608 −40.543 

2300 876.563 1849.170 1209.588 1471.038 459.503 1764.376 −40.069 

2400 880.583 1886.563 1237.021 1558.899 460.897 1821.035 −39.633 

2500 884.188 1922.584 1263.728 1647.141 462.108 1877.740 −39.232 

2600 887.432 1957.327 1289.741 1735.724 463.106 1934.298 −38.860 

2700 890.360 1990.875 1315.091 1824.617 463.894 1990.885 −38.515 

2800 893.012 2023.304 1339.808 1913.787 464.450 2047.467 −38.195 

2900 895.419 2054.683 1363.921 2003.211 464.748 2103.986 −37.896 

3000 897.611 2085.077 1387.456 2092.864 464.826 2160.522 −37.617 

3100 899.611 2114.543 1410.437 2182.727 464.616 2216.992 −37.355 

3200 901.442 2143.133 1432.890 2272.781 464.156 2273.537 −37.111 

3300 903.120 2170.898 1454.835 2363.010 463.430 2330.136 −36.882 

3400 904.664 2197.882 1476.294 2453.400 462.412 2386.685 −36.666 

3500 906.085 2224.127 1497.288 2543.938 461.107 2443.251 −36.463 

3600 907.397 2249.671 1517.834 2634.613 459.535 2499.936 −36.272 

3700 908.611 2274.550 1537.951 2725.415 457.668 2556.684 −36.093 

3800 909.735 2298.796 1557.656 2816.333 455.483 2613.432 −35.923 

3900 910.778 2322.440 1576.964 2907.359 453.017 2670.197 −35.763 

4000 911.749 2345.511 1595.890 2998.486 450.254 2727.152 −35.612 

4100 912.652 2368.036 1614.449 3089.706 447.163 2784.113 −35.469 

4200 913.495 2390.039 1632.655 3181.014 443.770 2841.147 −35.334 

4300 914.283 2411.543 1650.519 3272.404 440.061 2898.185 −35.205 

4400 915.019 2432.571 1668.055 3363.869 436.046 2955.394 −35.084 

4500 915.710 2453.142 1685.274 3455.406 431.736 3012.748 −34.970 

4600 916.357 2473.275 1702.186 3547.010 427.085 3070.208 −34.863 

4700 916.965 2492.989 1718.803 3638.676 422.108 3127.671 −34.759 

4800 917.537 2512.300 1735.134 3730.401 416.844 3185.338 −34.663 

4900 918.075 2531.225 1751.188 3822.182 411.229 3242.998 −34.570 

5000 918.583 2549.778 1766.975 3914.015 405.345 3300.941 −34.484 

409
 
3.197. Cyclopenta[pq]pentaphene
 

Formula: 

Mass: 

Point Group: 

C24H14 

302.368 g/mol 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.86 Å 

9.898 Å 

3.909 Å 

1.603 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.8874

-3.5225

-2.8134

-3.4428

-4.8693

-5.5486

-2.5843

-1.2056

-0.5653

-1.4046

-0.3957

0.9461

1.6402

1.6524

1.6686

0.4246

-0.8130

-0.8026

0.3891

-1.9314

-1.7581

-0.4656

0.6411

-2.9599

-2.9076

-1.6396

0.0011

0.0057

0.0008

-0.0072

-0.0118

-0.0079

-0.0081

-0.0030

0.0009

0.0058

0.0011

0.0080

0.0068

C

C

C

C

C

C

C

C

C

C

C

H

H

0.8977

3.0236

3.7401

3.0209

1.6100

5.1650

5.8263

5.1050

3.7396

-1.2610

-2.4853

-2.6998

-0.3064

-0.4178

-1.6335

-0.4206

0.7932

0.7690

-0.3902

0.8043

2.0258

2.0249

2.1125

2.7070

3.7737

2.6397

-0.0001

0.0093

0.0034

-0.0072

-0.0096

0.0066

-0.0006

-0.0115

-0.0149

0.0167

0.0161

0.0227

0.0257

H

H

H

H

H

H

H

H

H

H

H

H

5.6619

6.9208

5.7125

3.1765

3.5792

1.0959

1.5491

-0.9169

-3.0179

-5.4057

-6.6442

-5.4765

2.9685

0.8362

-1.3393

2.9650

-2.5798

1.7384

-3.8233

-3.9251

-2.9390

-1.7575

0.3863

2.5745

-0.0171

0.0018

0.0149

-0.0233

0.0154

-0.0203

0.0132

-0.0003

-0.0120

-0.0184

-0.0116

0.0044

410
 
Table 3.197: Table of thermodynamic data as a function of temperature for Cyclopenta[pq]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.147 489.301 489.301 ∞

100 98.364 340.556 729.075 −38.852 512.509 551.247 −287.936 

200 194.185 436.410 558.792 −24.476 500.203 594.891 −155.366 

250 250.322 485.726 539.222 −13.374 494.429 619.231 −129.379 

298.15 305.043 534.508 534.508 0.000 489.301 643.746 −112.779 

300 307.118 536.401 534.513 0.566 489.112 644.703 −112.251 

350 361.636 587.881 538.454 17.299 484.398 671.019 −100.142 

400 412.100 639.516 547.862 36.662 480.314 697.957 −91.142 

450 457.744 690.738 560.897 58.428 476.781 725.378 −84.198 

500 498.495 741.117 576.409 82.354 473.721 753.186 −78.683 

600 566.756 838.286 612.030 135.753 468.745 809.572 −70.478 

700 620.702 929.861 650.963 195.229 465.103 866.688 −64.672 

800 663.969 1015.671 691.247 259.539 462.638 924.229 −60.345 

900 699.243 1095.980 731.805 327.757 461.198 982.011 −56.993 

1000 728.401 1171.209 772.024 399.184 460.645 1039.917 −54.319 

1100 752.766 1241.809 811.556 473.278 460.810 1097.850 −52.131 

1200 773.301 1308.214 850.205 549.610 461.572 1155.724 −50.306 

1300 790.733 1370.818 887.868 627.835 462.774 1213.527 −48.759 

1400 805.624 1429.977 924.497 707.672 464.303 1271.227 −47.429 

1500 818.417 1486.006 960.079 788.890 466.089 1328.811 −46.272 

1600 829.465 1539.187 994.626 871.297 468.019 1386.261 −45.256 

1700 839.055 1589.767 1028.159 954.734 470.030 1443.567 −44.355 

1800 847.419 1637.968 1060.709 1039.067 472.057 1500.811 −43.551 

1900 854.747 1683.987 1092.311 1124.184 474.074 1557.895 −42.829 

2000 861.196 1727.997 1123.003 1209.988 476.032 1614.898 −42.176 

2100 866.895 1770.155 1152.823 1296.398 477.864 1671.793 −41.583 

2200 871.952 1810.602 1181.809 1383.345 479.570 1728.606 −41.041 

2300 876.455 1849.463 1209.998 1470.770 481.146 1785.344 −40.546 

2400 880.481 1886.852 1237.427 1558.620 482.529 1841.974 −40.089 

2500 884.091 1922.869 1264.128 1646.852 483.731 1898.651 −39.669 

2600 887.341 1957.608 1290.136 1735.427 484.720 1955.180 −39.279 

2700 890.274 1991.153 1315.482 1824.310 485.499 2011.739 −38.919 

2800 892.930 2023.579 1340.196 1913.472 486.046 2068.293 −38.584 

2900 895.341 2054.956 1364.305 2002.888 486.336 2124.785 −38.271 

3000 897.537 2085.347 1387.835 2092.533 486.406 2181.294 −37.979 

3100 899.541 2114.810 1410.813 2182.389 486.190 2237.737 −37.705 

3200 901.375 2143.398 1433.262 2272.436 485.723 2294.256 −37.449 

3300 903.057 2171.161 1455.204 2362.659 484.990 2350.828 −37.210 

3400 904.603 2198.144 1476.660 2453.043 483.966 2407.350 −36.984 

3500 906.028 2224.387 1497.651 2543.575 482.655 2463.891 −36.771 

3600 907.342 2249.929 1518.194 2634.245 481.078 2520.550 −36.571 

3700 908.558 2274.806 1538.309 2725.040 479.205 2577.272 −36.384 

3800 909.685 2299.051 1558.010 2815.953 477.015 2633.995 −36.206 

3900 910.731 2322.694 1577.316 2906.975 474.544 2690.734 −36.038 

4000 911.703 2345.764 1596.240 2998.097 471.776 2747.664 −35.880 

4100 912.609 2368.288 1614.797 3089.313 468.681 2804.600 −35.730 

4200 913.453 2390.290 1633.000 3180.617 465.284 2861.608 −35.589 

4300 914.243 2411.793 1650.862 3272.002 461.571 2918.621 −35.453 

4400 914.981 2432.819 1668.396 3363.464 457.551 2975.806 −35.327 

4500 915.672 2453.390 1685.613 3454.997 453.238 3033.135 −35.207 

4600 916.321 2473.522 1702.523 3546.597 448.584 3090.570 −35.094 

4700 916.931 2493.235 1719.138 3638.260 443.602 3148.009 −34.985 

4800 917.504 2512.546 1735.466 3729.982 438.335 3205.651 −34.884 

4900 918.043 2531.470 1751.519 3821.759 432.717 3263.286 −34.786 

5000 918.552 2550.022 1767.304 3913.589 426.830 3321.205 −34.696 

411
 
3.198. Benzo[a]cyclopenta[de]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-87-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.14 Å 

10.03 Å 

3.885 Å 

1.610 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

3.1769

2.8223

3.8358

5.1807

5.5113

4.5071

3.5320

2.2413

1.1957

1.4239

0.3083

-1.0030

-1.2079

2.2009

0.8441

-0.1428

0.2647

1.6075

2.5791

-1.5667

-1.9575

-0.9495

0.4394

1.2490

0.6812

-0.7373

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-0.0522

-2.5094

-3.6110

-3.4158

-2.1267

-4.9516

-6.0153

-5.8202

-4.5677

0.1847

1.5277

-0.6144

2.0290

-1.5574

-1.2574

-0.4082

1.0034

1.5255

-0.9225

-0.0781

1.3363

1.8611

-3.0085

-3.2451

-3.7476

-4.2104

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-6.7014

-7.0395

-5.0907

-4.4082

-2.6517

-1.9829

0.4233

4.3619

5.9726

6.5627

4.7765

2.3781

1.9860

-0.4650

-2.0095

2.9453

-2.3451

2.6134

2.3419

-2.2819

-0.4936

1.9135

3.6404

2.9550

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

412
 
Table 3.198: Table of thermodynamic 

Benzo[a]cyclopenta[de]naphthacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

99.221 

194.608 

250.435 

S ◦

0.0 

337.239 

433.631 

483.005 

− G◦−H◦(298 K) 

T

∞

726.642 

556.081 

536.504 

H◦(T) − H◦(Tr) 

−45.170 

−38.940 

−24.490 

−13.375 

Δf H◦

480.963 

504.083 

491.851 

486.091 

Δf G◦

480.963 

543.153 

587.096 

611.573 

log Kf

∞

−283.708 

−153.330 

−127.779 

298.15 304.978 531.790 531.790 0.000 480.963 636.219 −111.461 

300 

350 

400 

450 

500 

307.049 

361.476 

411.903 

457.540 

498.303 

533.683 

585.144 

636.755 

687.953 

738.312 

531.795 

535.735 

545.139 

558.169 

573.673 

0.566 

17.293 

36.646 

58.403 

82.319 

480.775 

476.054 

471.961 

468.419 

465.348 

637.181 

663.633 

690.709 

718.269 

746.216 

−110.941 

−99.040 

−90.195 

−83.373 

−77.955 

600 

700 

800 

900 

1000 

566.609 

620.610 

663.928 

699.246 

728.437 

835.449 

927.006 

1012.806 

1093.113 

1168.344 

609.281 

648.199 

688.472 

729.019 

769.231 

135.701 

195.164 

259.468 

327.684 

399.113 

460.355 

456.701 

454.229 

452.788 

452.237 

802.885 

860.285 

918.112 

976.181 

1034.373 

−69.896 

−64.194 

−59.945 

−56.655 

−54.029 

1100 

1200 

1300 

1400 

1500 

752.826 

773.378 

790.820 

805.717 

818.512 

1238.949 

1305.360 

1367.970 

1427.136 

1483.172 

808.756 

847.401 

885.060 

921.686 

957.267 

473.212 

549.551 

627.784 

707.630 

788.858 

452.407 

453.175 

454.386 

455.924 

457.719 

1092.592 

1150.752 

1208.840 

1266.825 

1324.692 

−51.882 

−50.090 

−48.571 

−47.265 

−46.129 

1600 

1700 

1800 

1900 

2000 

829.561 

839.149 

847.511 

854.837 

861.282 

1536.359 

1586.945 

1635.152 

1681.175 

1725.189 

991.812 

1025.344 

1057.894 

1089.496 

1120.189 

871.274 

954.721 

1039.064 

1124.189 

1210.002 

459.659 

461.680 

463.716 

465.741 

467.708 

1382.426 

1440.014 

1497.540 

1554.906 

1612.189 

−45.131 

−44.245 

−43.457 

−42.746 

−42.105 

2100 

2200 

2300 

2400 

2500 

866.978 

872.031 

876.531 

880.553 

884.160 

1767.352 

1807.803 

1846.667 

1884.059 

1920.079 

1150.009 

1178.996 

1207.186 

1234.615 

1261.317 

1296.420 

1383.376 

1470.808 

1558.666 

1646.905 

469.549 

471.263 

472.847 

474.237 

475.446 

1669.365 

1726.458 

1783.475 

1840.385 

1897.341 

−41.522 

−40.990 

−40.503 

−40.054 

−39.642 

2600 

2700 

2800 

2900 

3000 

887.406 

890.336 

892.989 

895.397 

897.590 

1954.821 

1988.368 

2020.796 

2052.175 

2082.568 

1287.326 

1312.673 

1337.387 

1361.497 

1385.029 

1735.486 

1824.375 

1913.544 

2002.965 

2092.616 

476.441 

477.227 

477.780 

478.075 

478.151 

1954.149 

2010.987 

2067.820 

2124.589 

2181.376 

−39.259 

−38.904 

−38.575 

−38.267 

−37.980 

3100 

3200 

3300 

3400 

3500 

899.592 

901.423 

903.103 

904.647 

906.069 

2112.032 

2140.623 

2168.387 

2195.371 

2221.615 

1408.008 

1430.457 

1452.400 

1473.857 

1494.849 

2182.477 

2272.529 

2362.756 

2453.145 

2543.682 

477.940 

477.478 

476.750 

475.730 

474.424 

2238.097 

2294.894 

2351.744 

2408.543 

2465.361 

−37.711 

−37.460 

−37.224 

−37.002 

−36.793 

3600 

3700 

3800 

3900 

4000 

907.382 

908.596 

909.721 

910.766 

911.737 

2247.158 

2272.036 

2296.282 

2319.926 

2342.997 

1515.393 

1535.508 

1555.211 

1574.517 

1593.442 

2634.355 

2725.155 

2816.071 

2907.096 

2998.222 

472.850 

470.982 

468.796 

466.328 

463.564 

2522.297 

2579.296 

2636.296 

2693.312 

2750.518 

−36.597 

−36.412 

−36.238 

−36.072 

−35.917 

4100 

4200 

4300 

4400 

4500 

912.641 

913.484 

914.272 

915.009 

915.700 

2365.522 

2387.524 

2409.028 

2430.056 

2450.626 

1611.999 

1630.203 

1648.066 

1665.601 

1682.818 

3089.442 

3180.748 

3272.137 

3363.601 

3455.137 

460.472 

457.078 

453.368 

449.351 

445.040 

2807.731 

2865.016 

2922.306 

2979.766 

3037.372 

−35.770 

−35.631 

−35.498 

−35.374 

−35.256 

4600 

4700 

4800 

4900 

5000 

916.348 

916.956 

917.528 

918.067 

918.575 

2470.760 

2490.473 

2509.784 

2528.709 

2547.261 

1699.729 

1716.345 

1732.674 

1748.727 

1764.513 

3546.740 

3638.405 

3730.130 

3821.910 

3913.742 

440.389 

435.410 

430.146 

424.530 

418.645 

3095.083 

3152.798 

3210.717 

3268.628 

3326.823 

−35.145 

−35.039 

−34.939 

−34.843 

−34.754 

413
 
3.199. Dibenz[e,l]aceanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

777080-21-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.79 Å 

9.769 Å 

3.908 Å 

1.617 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

5.0448

3.6378

2.8889

3.5571

4.9356

5.6821

1.4411

0.8735

1.6454

2.9961

0.5439

-0.8384

-1.4125

-0.5475

-0.6239

0.5750

1.8121

1.8620

0.6760

0.5095

-0.7586

-1.9822

-1.9231

1.5786

1.3450

0.0326

-0.0023

-0.0005

-0.0023

-0.0056

-0.0072

-0.0056

-0.0006

0.0022

0.0052

0.0036

0.0001

0.0019

0.0007

C

C

C

C

C

C

C

C

C

C

C

H

H

-0.5109

-1.6954

-3.0379

-3.6548

-2.8644

-5.0614

-5.6883

-4.9160

-3.5389

-0.5959

0.6504

-1.5281

0.9076

-1.0399

2.5050

2.3853

1.0864

-0.0809

1.0019

-0.2244

-1.3918

-1.3186

-2.5155

-3.0611

-3.0812

-4.1183

0.0038

0.0071

0.0107

0.0050

-0.0029

0.0049

-0.0051

-0.0169

-0.0163

0.0103

0.0105

0.0158

0.0146

H

H

H

H

H

H

H

H

H

H

H

H

-6.7808

-5.6527

-2.9723

-5.4126

-3.6864

-1.2226

0.9382

3.6201

2.9561

5.4523

6.7759

5.6315

-0.2918

1.9249

-2.2564

-2.3678

3.2691

3.4946

2.6053

-2.8235

2.7321

2.8273

0.7265

-1.4735

-0.0047

0.0126

-0.0280

-0.0269

0.0167

0.0091

-0.0003

0.0055

-0.0067

-0.0097

-0.0070

-0.0009

414
 
Table 3.199: Table of thermodynamic data as a function of temperature for Dibenz[e,l]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.116 466.847 466.847 ∞

100 99.147 338.247 726.659 −38.841 490.066 529.035 −276.334 

200 194.081 434.427 556.547 −24.424 477.801 572.886 −149.619 

250 249.748 483.666 537.023 −13.339 472.010 597.328 −124.802 

298.15 304.203 532.321 532.321 0.000 466.847 621.945 −108.960 

300 306.271 534.209 532.327 0.565 466.657 622.906 −108.455 

350 360.676 585.548 536.257 17.252 461.897 649.334 −96.906 

400 411.125 637.053 545.639 36.566 457.764 676.392 −88.326 

450 456.804 688.163 558.641 58.285 454.184 703.940 −81.710 

500 497.612 738.446 574.116 82.165 451.078 731.879 −76.457 

600 565.998 835.464 609.661 135.482 446.020 788.540 −68.647 

700 620.052 926.931 648.521 194.887 442.307 845.943 −63.124 

800 663.405 1012.660 688.739 259.137 439.782 903.782 −59.010 

900 698.748 1092.907 729.238 327.302 438.289 961.868 −55.824 

1000 727.961 1168.086 769.404 398.682 437.690 1020.083 −53.283 

1100 752.372 1238.647 808.888 472.735 437.813 1078.331 −51.205 

1200 772.947 1305.019 847.495 549.029 438.537 1136.523 −49.471 

1300 790.412 1367.596 885.119 627.220 439.706 1194.647 −48.001 

1400 805.333 1426.732 921.713 707.027 441.204 1252.670 −46.737 

1500 818.151 1482.742 957.264 788.217 442.962 1310.579 −45.637 

1600 829.222 1535.907 991.782 870.599 444.867 1368.357 −44.671 

1700 838.832 1586.473 1025.289 954.013 446.855 1425.992 −43.814 

1800 847.214 1634.662 1057.815 1038.324 448.861 1483.565 −43.051 

1900 854.558 1680.670 1089.395 1123.421 450.857 1540.981 −42.364 

2000 861.022 1724.671 1120.067 1209.207 452.797 1598.316 −41.743 

2100 866.734 1766.821 1149.868 1295.600 454.613 1655.544 −41.179 

2200 871.802 1807.261 1178.837 1382.532 456.303 1712.691 −40.664 

2300 876.316 1846.115 1207.010 1469.942 457.865 1769.763 −40.192 

2400 880.351 1883.498 1234.423 1557.779 459.235 1826.729 −39.757 

2500 883.970 1919.510 1261.111 1645.999 460.424 1883.741 −39.358 

2600 887.227 1954.245 1287.106 1734.561 461.401 1940.606 −38.986 

2700 890.168 1987.785 1312.439 1823.434 462.169 1997.502 −38.643 

2800 892.830 2020.207 1337.141 1912.586 462.706 2054.393 −38.324 

2900 895.248 2051.581 1361.239 2001.991 462.986 2111.222 −38.026 

3000 897.449 2081.969 1384.759 2091.628 463.047 2168.068 −37.749 

3100 899.458 2111.429 1407.728 2181.475 462.822 2224.849 −37.488 

3200 901.296 2140.015 1430.167 2271.514 462.347 2281.707 −37.244 

3300 902.983 2167.776 1452.100 2361.729 461.606 2338.617 −37.016 

3400 904.533 2194.756 1473.548 2452.106 460.575 2395.478 −36.801 

3500 905.961 2220.997 1494.531 2542.631 459.258 2452.358 −36.599 

3600 907.279 2246.537 1515.067 2633.294 457.674 2509.356 −36.409 

3700 908.498 2271.413 1535.174 2724.084 455.795 2566.417 −36.231 

3800 909.627 2295.656 1554.869 2814.991 453.599 2623.480 −36.061 

3900 910.676 2319.298 1574.168 2906.007 451.122 2680.559 −35.901 

4000 911.651 2342.366 1593.085 2997.124 448.349 2737.828 −35.752 

4100 912.559 2364.889 1611.636 3088.335 445.249 2795.104 −35.609 

4200 913.406 2386.889 1629.834 3179.633 441.847 2852.452 −35.475 

4300 914.197 2408.392 1647.691 3271.014 438.129 2909.805 −35.346 

4400 914.937 2429.417 1665.219 3362.471 434.105 2967.330 −35.226 

4500 915.631 2449.986 1682.431 3454.000 429.787 3024.999 −35.113 

4600 916.281 2470.118 1699.336 3545.596 425.129 3082.774 −35.005 

4700 916.892 2489.830 1715.946 3637.255 420.144 3140.554 −34.903 

4800 917.467 2509.140 1732.271 3728.973 414.873 3198.536 −34.806 

4900 918.008 2528.063 1748.319 3820.747 409.251 3256.512 −34.714 

5000 918.518 2546.615 1764.100 3912.573 403.361 3314.772 −34.628 

415
 
3.200. Naphth[2,1-k]acephenanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908068-94-0 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.27 Å 

9.458 Å 

3.888 Å 

1.614 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

3.1548

3.2967

4.7494

5.4098

4.4341

-5.5568

-5.4062

-3.1637

-4.4286

-2.9873

-4.1190

-3.9548

-2.7234

0.1199

-1.3189

-1.5636

-0.3731

0.7304

1.4808

0.1108

1.7684

2.3147

0.3702

-0.4632

-1.8936

-2.4512

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-1.6647

-1.5388

-0.2687

-0.5109

0.7563

0.8860

2.1833

1.9554

4.5019

3.2897

2.0490

5.1873

6.4869

-0.2232

-1.6314

-2.2154

0.5656

-0.0108

-1.4310

-2.0843

0.8062

2.1047

2.8292

2.2153

-2.5598

-0.2176

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-6.5570

-6.2849

-2.2681

-4.5596

-4.8570

-2.5967

-0.1811

-0.6140

2.2245

5.4604

3.3407

1.1281

1.9261

-0.5442

2.4086

3.4016

-2.5160

-3.5400

-3.3095

1.6649

-3.1790

2.6320

3.9236

2.8117

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

416
 
Table 3.200: Table of thermodynamic data as a function of temperature for Naphth[2,1­

k]acephenanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.127 453.482 453.482 ∞

100 99.045 339.566 727.908 −38.834 476.708 515.545 −269.288 

200 194.000 435.608 557.792 −24.437 464.423 559.272 −146.064 

250 249.896 484.854 538.255 −13.350 458.634 583.654 −121.945 

298.15 304.494 533.549 533.549 0.000 453.482 608.213 −106.554 

300 306.566 535.439 533.555 0.565 453.292 609.172 −106.064 

350 361.035 586.829 537.489 17.269 448.549 635.538 −94.847 

400 411.493 638.383 546.880 36.601 444.434 662.531 −86.516 

450 457.157 689.535 559.895 58.338 440.872 690.011 −80.093 

500 497.941 739.854 575.383 82.235 437.784 717.880 −74.995 

600 566.282 836.929 610.957 135.583 432.756 774.397 −67.416 

700 620.310 928.437 649.844 195.015 429.070 831.652 −62.057 

800 663.651 1014.199 690.087 259.290 426.570 889.338 −58.067 

900 698.987 1094.475 730.608 327.480 425.102 947.270 −54.977 

1000 728.196 1169.679 770.796 398.884 424.526 1005.327 −52.512 

1100 752.601 1240.262 810.299 472.959 424.672 1063.413 −50.496 

1200 773.169 1306.654 848.924 549.276 425.419 1121.444 −48.814 

1300 790.627 1369.248 886.564 627.489 426.610 1179.403 −47.388 

1400 805.537 1428.400 923.174 707.317 428.129 1237.260 −46.162 

1500 818.345 1484.424 958.740 788.527 429.907 1295.002 −45.095 

1600 829.406 1537.601 993.271 870.928 431.831 1352.611 −44.157 

1700 839.006 1588.178 1026.790 954.359 433.837 1410.075 −43.325 

1800 847.378 1636.376 1059.328 1038.688 435.859 1467.478 −42.584 

1900 854.713 1682.393 1090.919 1123.801 437.872 1524.722 −41.917 

2000 861.168 1726.401 1121.601 1209.601 439.827 1581.884 −41.314 

2100 866.871 1768.559 1151.411 1296.009 441.656 1638.938 −40.766 

2200 871.931 1809.005 1180.389 1382.954 443.360 1695.911 −40.265 

2300 876.437 1847.865 1208.570 1470.377 444.934 1752.809 −39.807 

2400 880.465 1885.252 1235.992 1558.226 446.316 1809.599 −39.384 

2500 884.078 1921.269 1262.687 1646.456 447.516 1866.436 −38.996 

2600 887.329 1956.008 1288.689 1735.029 448.503 1923.125 −38.635 

2700 890.264 1989.552 1314.029 1823.911 449.281 1979.844 −38.302 

2800 892.921 2021.977 1338.737 1913.073 449.828 2036.559 −37.992 

2900 895.333 2053.354 1362.841 2002.487 450.116 2093.210 −37.702 

3000 897.530 2083.745 1386.367 2092.132 450.186 2149.879 −37.432 

3100 899.535 2113.208 1409.341 2181.987 449.969 2206.482 −37.178 

3200 901.369 2141.796 1431.786 2272.033 449.502 2263.162 −36.942 

3300 903.052 2169.559 1453.724 2362.256 448.768 2319.894 −36.720 

3400 904.599 2196.541 1475.177 2452.639 447.743 2376.577 −36.511 

3500 906.023 2222.784 1496.164 2543.171 446.432 2433.278 −36.314 

3600 907.339 2248.326 1516.704 2633.840 444.854 2490.097 −36.130 

3700 908.555 2273.203 1536.815 2724.636 442.982 2546.979 −35.956 

3800 909.682 2297.448 1556.514 2815.548 440.791 2603.863 −35.792 

3900 910.728 2321.091 1575.817 2906.569 438.320 2660.762 −35.636 

4000 911.701 2344.161 1594.738 2997.691 435.552 2717.852 −35.491 

4100 912.606 2366.684 1613.292 3088.907 432.456 2774.949 −35.353 

4200 913.451 2388.686 1631.493 3180.211 429.059 2832.117 −35.222 

4300 914.241 2410.190 1649.353 3271.596 425.346 2889.291 −35.097 

4400 914.979 2431.216 1666.885 3363.057 421.326 2946.635 −34.980 

4500 915.671 2451.786 1684.099 3454.590 417.012 3004.125 −34.870 

4600 916.320 2471.919 1701.008 3546.190 412.358 3061.720 −34.766 

4700 916.929 2491.632 1717.621 3637.853 407.377 3119.319 −34.667 

4800 917.502 2510.942 1733.948 3729.574 402.110 3177.122 −34.573 

4900 918.042 2529.866 1749.999 3821.352 396.491 3234.917 −34.484 

5000 918.551 2548.418 1765.782 3913.182 390.604 3292.997 −34.401 

417
 
3.201. Benzo[b]cyclopenta[qr]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

777080-22-5 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.13 Å 

9.779 Å 

3.888 Å 

1.650 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-5.0123

-3.6139

-3.1262

-4.0612

-5.4098

-5.8921

-1.7062

-0.8403

-1.3579

-2.6999

-1.2073

0.1293

1.0157

-1.3951

-1.1613

0.1605

1.2274

0.9814

-0.3436

0.3956

-0.7055

-2.0318

-2.2569

1.7550

1.9689

0.8294

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.5933

1.5952

2.9531

3.3574

2.3512

3.9725

5.2911

5.6849

4.7475

2.3138

1.0162

3.2068

0.6543

-0.5008

-1.4697

-1.0903

0.2805

1.2543

-2.0948

-1.7527

-0.3866

0.6021

2.7250

3.1441

3.3475

4.1699

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

1.3112

-1.9345

3.6678

6.0681

6.7530

5.0356

-3.0997

-0.6334

-3.6800

-6.1242

-6.9724

-5.3770

-2.5324

2.5804

-3.1477

-2.5242

-0.1455

1.6595

-3.2774

-2.8597

2.2597

1.8112

-0.5212

-2.4287

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

418
 
Table 3.201: Table of thermodynamic 

Benzo[b]cyclopenta[qr]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

100.268 

195.125 

250.748 

S ◦

0.0 

338.591 

435.548 

485.015 

− G◦−H◦(298 K) 

T

∞

729.098 

558.158 

538.560 

H◦(T) − H◦(Tr) 

−45.358 

−39.051 

−24.522 

−13.386 

Δf H◦

469.355 

492.364 

480.211 

474.471 

Δf G◦

469.355 

531.299 

575.072 

599.451 

log Kf

∞

−277.516 

−150.190 

−125.246 

298.15 305.153 533.842 533.842 0.000 469.355 623.999 −109.320 

300 

350 

400 

450 

500 

307.219 

361.555 

411.926 

457.527 

498.263 

535.736 

587.216 

638.834 

690.033 

740.388 

533.848 

537.789 

547.196 

560.228 

575.735 

0.566 

17.299 

36.655 

58.412 

82.327 

469.166 

464.452 

460.361 

456.819 

453.747 

624.957 

651.306 

678.277 

705.733 

733.577 

−108.812 

−97.200 

−88.572 

−81.918 

−76.635 

600 

700 

800 

900 

1000 

566.529 

620.496 

663.784 

699.078 

728.253 

837.514 

929.056 

1014.840 

1095.128 

1170.340 

611.344 

650.261 

690.531 

731.075 

771.282 

135.702 

195.156 

259.447 

327.648 

399.059 

448.748 

445.084 

442.600 

441.142 

440.574 

790.038 

847.233 

904.856 

962.722 

1020.713 

−68.778 

−63.220 

−59.080 

−55.874 

−53.315 

1100 

1200 

1300 

1400 

1500 

752.633 

773.182 

790.625 

805.526 

818.327 

1240.928 

1307.321 

1369.916 

1429.067 

1485.090 

810.801 

849.439 

887.092 

923.711 

959.286 

473.139 

549.458 

627.672 

707.499 

788.707 

440.725 

441.474 

442.665 

444.183 

445.960 

1078.734 

1136.697 

1194.590 

1252.380 

1310.055 

−51.224 

−49.478 

−47.998 

−46.726 

−45.619 

1600 

1700 

1800 

1900 

2000 

829.383 

838.980 

847.351 

854.685 

861.139 

1538.266 

1588.841 

1637.038 

1683.053 

1727.060 

993.824 

1027.350 

1059.893 

1091.489 

1122.176 

871.106 

954.535 

1038.861 

1123.971 

1209.769 

447.882 

449.885 

451.905 

453.915 

455.867 

1367.598 

1424.996 

1482.332 

1539.510 

1596.606 

−44.647 

−43.784 

−43.015 

−42.323 

−41.698 

2100 

2200 

2300 

2400 

2500 

866.842 

871.902 

876.409 

880.438 

884.052 

1769.216 

1809.661 

1848.520 

1885.906 

1921.922 

1151.991 

1180.972 

1209.156 

1236.580 

1263.278 

1296.174 

1383.116 

1470.536 

1558.382 

1646.609 

457.693 

459.395 

460.965 

462.345 

463.542 

1653.595 

1710.502 

1767.334 

1824.059 

1880.830 

−41.130 

−40.612 

−40.137 

−39.699 

−39.297 

2600 

2700 

2800 

2900 

3000 

887.304 

890.239 

892.897 

895.311 

897.508 

1956.659 

1990.203 

2022.627 

2054.003 

2084.393 

1289.282 

1314.625 

1339.335 

1363.441 

1386.968 

1735.180 

1824.060 

1913.219 

2002.631 

2092.274 

464.527 

465.302 

465.846 

466.133 

466.200 

1937.454 

1994.109 

2050.758 

2107.344 

2163.948 

−38.923 

−38.578 

−38.257 

−37.957 

−37.677 

3100 

3200 

3300 

3400 

3500 

899.514 

901.349 

903.033 

904.580 

906.006 

2113.855 

2142.443 

2170.205 

2197.187 

2223.429 

1409.944 

1432.390 

1454.329 

1475.783 

1496.771 

2182.126 

2272.171 

2362.391 

2452.773 

2543.303 

465.981 

465.511 

464.776 

463.750 

462.437 

2220.487 

2277.101 

2333.769 

2390.387 

2447.024 

−37.414 

−37.169 

−36.940 

−36.723 

−36.519 

3600 

3700 

3800 

3900 

4000 

907.322 

908.539 

909.666 

910.713 

911.686 

2248.971 

2273.847 

2298.092 

2321.734 

2344.804 

1517.312 

1537.425 

1557.125 

1576.428 

1595.350 

2633.970 

2724.764 

2815.675 

2906.695 

2997.815 

460.857 

458.983 

456.791 

454.317 

451.548 

2503.778 

2560.596 

2617.415 

2674.251 

2731.276 

−36.328 

−36.148 

−35.978 

−35.817 

−35.666 

4100 

4200 

4300 

4400 

4500 

912.593 

913.438 

914.228 

914.967 

915.659 

2367.327 

2389.329 

2410.832 

2431.858 

2452.428 

1613.905 

1632.107 

1649.968 

1667.500 

1684.715 

3089.030 

3180.332 

3271.715 

3363.175 

3454.707 

448.451 

445.052 

441.338 

437.317 

433.002 

2788.308 

2845.412 

2902.522 

2959.802 

3017.227 

−35.523 

−35.387 

−35.258 

−35.137 

−35.022 

4600 

4700 

4800 

4900 

5000 

916.308 

916.918 

917.492 

918.032 

918.541 

2472.560 

2492.273 

2511.583 

2530.507 

2549.059 

1701.624 

1718.237 

1734.565 

1750.616 

1766.400 

3546.306 

3637.967 

3729.688 

3821.465 

3913.294 

428.347 

423.364 

418.096 

412.477 

406.588 

3074.759 

3132.294 

3190.032 

3247.764 

3305.779 

−34.914 

−34.811 

−34.714 

−34.621 

−34.535 

419
 
3.202. Benzo[a]cyclopenta[mn]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908069-02-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.77 Å 

9.326 Å 

3.887 Å 

1.691 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

3.2909

3.0752

4.1822

5.4822

5.6744

4.5741

3.9778

2.7371

1.5627

1.7278

0.3008

-0.8627

-0.6908

1.7968

0.4082

-0.4571

0.0761

1.4447

2.3085

-1.8877

-2.4132

-1.5677

-0.1439

-2.1180

-1.3010

0.1219

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.6159

-2.1410

-3.2891

-3.0920

-1.8472

-4.6615

-5.6694

-5.4394

-4.1557

-3.4804

-2.1302

-4.0103

-1.3547

0.6681

-1.9031

-1.1142

0.2724

0.9148

-1.5397

-0.6187

0.7992

1.2447

2.5526

2.3579

3.5026

3.1215

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-6.2943

-6.7114

-4.8770

-2.2245

0.1783

0.7407

2.5837

4.8653

6.3425

6.6884

4.7336

2.4153

1.4822

-0.9576

-2.6136

-2.9964

-3.2088

1.7632

-3.4987

-2.5310

-0.6029

1.8578

3.3916

2.4643

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

420
 
Table 3.202: Table of thermodynamic 

Benzo[a]cyclopenta[mn]naphthacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

99.392 

194.890 

251.004 

S ◦

0.0 

340.360 

436.802 

486.272 

− G◦−H◦(298 K) 

T

∞

730.380 

559.521 

539.899 

H◦(T) − H◦(Tr) 

−45.324 

−39.002 

−24.544 

−13.407 

Δf H◦

488.856 

511.914 

499.690 

493.951 

Δf G◦

488.856 

550.672 

594.300 

618.617 

log Kf

∞

−287.635 

−155.212 

−129.250 

298.15 305.721 535.173 535.173 0.000 488.856 643.103 −112.667 

300 

350 

400 

450 

500 

307.797 

362.310 

412.762 

458.388 

499.116 

537.071 

588.655 

640.380 

691.679 

742.125 

535.179 

539.129 

548.554 

561.613 

577.150 

0.568 

17.334 

36.730 

58.530 

82.487 

488.668 

483.988 

479.937 

476.438 

473.409 

644.058 

670.338 

697.235 

724.611 

752.370 

−112.138 

−100.040 

−91.048 

−84.109 

−78.598 

600 

700 

800 

900 

1000 

567.324 

621.219 

664.441 

699.675 

728.798 

839.402 

931.061 

1016.937 

1097.299 

1172.571 

612.826 

651.810 

692.143 

732.745 

773.005 

135.946 

195.475 

259.835 

328.098 

399.567 

468.492 

464.904 

462.489 

461.094 

460.583 

808.650 

865.649 

923.067 

980.720 

1038.491 

−70.398 

−64.594 

−60.269 

−56.918 

−54.244 

1100 

1200 

1300 

1400 

1500 

753.130 

773.636 

791.041 

805.908 

818.678 

1243.208 

1309.643 

1372.273 

1431.454 

1487.502 

812.573 

851.255 

888.948 

925.604 

961.212 

473.699 

550.065 

628.323 

708.189 

789.434 

460.785 

461.582 

462.816 

464.375 

466.188 

1096.286 

1154.019 

1211.678 

1269.231 

1326.666 

−52.057 

−50.232 

−48.685 

−47.355 

−46.198 

1600 

1700 

1800 

1900 

2000 

829.706 

839.277 

847.624 

854.938 

861.373 

1540.699 

1591.293 

1639.507 

1685.536 

1729.555 

995.782 

1029.336 

1061.906 

1093.526 

1124.235 

871.867 

955.327 

1039.681 

1124.817 

1210.640 

468.144 

470.178 

472.226 

474.262 

476.239 

1383.966 

1441.120 

1498.211 

1555.141 

1611.988 

−45.181 

−44.279 

−43.476 

−42.753 

−42.100 

2100 

2200 

2300 

2400 

2500 

867.060 

872.105 

876.598 

880.614 

884.216 

1771.722 

1812.177 

1851.044 

1888.438 

1924.461 

1154.071 

1183.072 

1211.275 

1238.716 

1265.430 

1297.067 

1384.030 

1471.470 

1559.334 

1647.579 

478.088 

479.810 

481.401 

482.798 

484.013 

1668.727 

1725.383 

1781.963 

1838.435 

1894.952 

−41.506 

−40.965 

−40.469 

−40.012 

−39.592 

2600 

2700 

2800 

2900 

3000 

887.458 

890.384 

893.033 

895.438 

897.629 

1959.205 

1992.754 

2025.184 

2056.564 

2086.958 

1291.449 

1316.806 

1341.529 

1365.647 

1389.187 

1736.165 

1825.060 

1914.233 

2003.658 

2093.313 

485.013 

485.804 

486.362 

486.661 

486.741 

1951.322 

2007.722 

2064.115 

2120.446 

2176.794 

−39.202 

−38.841 

−38.506 

−38.193 

−37.901 

3100 

3200 

3300 

3400 

3500 

899.628 

901.457 

903.134 

904.677 

906.097 

2116.424 

2145.016 

2172.781 

2199.765 

2226.011 

1412.173 

1434.630 

1456.580 

1478.043 

1499.040 

2183.178 

2273.233 

2363.464 

2453.855 

2544.395 

486.533 

486.075 

485.350 

484.333 

483.030 

2233.076 

2289.433 

2345.844 

2402.204 

2458.582 

−37.626 

−37.370 

−37.131 

−36.905 

−36.692 

3600 

3700 

3800 

3900 

4000 

907.408 

908.621 

909.745 

910.788 

911.758 

2251.555 

2276.433 

2300.680 

2324.325 

2347.396 

1519.590 

1539.711 

1559.419 

1578.730 

1597.659 

2635.071 

2725.874 

2816.793 

2907.820 

2998.948 

481.459 

479.593 

477.409 

474.944 

472.182 

2515.079 

2571.638 

2628.198 

2684.775 

2741.541 

−36.492 

−36.304 

−36.126 

−35.958 

−35.800 

4100 

4200 

4300 

4400 

4500 

912.661 

913.503 

914.290 

915.027 

915.716 

2369.921 

2391.924 

2413.429 

2434.456 

2455.027 

1616.221 

1634.429 

1652.297 

1669.835 

1687.056 

3090.169 

3181.478 

3272.868 

3364.334 

3455.872 

469.092 

465.700 

461.992 

457.977 

453.668 

2798.314 

2855.159 

2912.008 

2969.029 

3026.194 

−35.650 

−35.508 

−35.373 

−35.246 

−35.126 

4600 

4700 

4800 

4900 

5000 

916.363 

916.971 

917.543 

918.081 

918.588 

2475.161 

2494.875 

2514.187 

2533.111 

2551.664 

1703.971 

1720.589 

1736.922 

1752.978 

1768.767 

3547.476 

3639.143 

3730.869 

3822.650 

3914.484 

449.018 

444.041 

438.778 

433.163 

427.280 

3083.465 

3140.741 

3198.219 

3255.690 

3313.445 

−35.013 

−34.905 

−34.803 

−34.705 

−34.615 

421
 
3.203. Benzo[a]cyclopenta[fg]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908069-10-3 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.07 Å 

9.434 Å 

3.887 Å 

1.704 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

3.4253

3.0255

4.0146

5.3734

5.7436

4.7636

3.6365

2.3398

1.2842

1.6138

-0.0460

-1.0306

-0.7449

1.9173

0.5690

-0.4299

-0.0701

1.2607

2.2586

-1.8239

-2.1913

-1.2080

0.1990

-1.5650

-0.5316

0.8355

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.6345

-1.8529

-3.1528

-3.4179

-2.3290

-4.7748

-5.8039

-5.5499

-4.2771

-2.1389

-0.8027

-2.9604

-0.3354

1.1779

1.7021

1.1855

-0.2265

-1.0901

-0.6847

0.2024

1.6064

2.0806

-2.5474

-2.8260

-3.2613

-3.8089

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-6.4033

-6.8430

-4.9534

-4.0809

-1.6935

0.9243

2.0467

4.4372

6.1377

6.8026

5.0614

2.6511

2.2924

-0.1426

-1.7661

3.1592

2.7869

2.2405

-3.2479

-2.5727

-0.8558

1.5386

3.3123

2.6998

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

422
 
Table 3.203: Table of thermodynamic 

Benzo[a]cyclopenta[fg]naphthacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

99.328 

194.534 

250.264 

S ◦

0.0 

337.634 

434.044 

483.392 

− G◦−H◦(298 K) 

T

∞

726.885 

556.411 

536.848 

H◦(T) − H◦(Tr) 

−45.173 

−38.925 

−24.473 

−13.364 

Δf H◦

489.636 

512.771 

500.541 

494.774 

Δf G◦

489.636 

551.801 

595.702 

620.160 

log Kf

∞

−288.225 

−155.578 

−129.573 

298.15 304.709 532.138 532.138 0.000 489.636 644.788 −112.962 

300 

350 

400 

450 

500 

306.776 

361.122 

411.497 

457.107 

497.859 

534.029 

585.442 

637.002 

688.151 

738.462 

532.144 

536.080 

545.474 

558.491 

573.981 

0.566 

17.277 

36.611 

58.347 

82.241 

489.447 

484.711 

480.598 

477.035 

473.943 

645.749 

672.185 

699.247 

726.796 

754.735 

−112.433 

−100.316 

−91.310 

−84.363 

−78.845 

600 

700 

800 

900 

1000 

566.171 

620.191 

663.529 

698.867 

728.079 

835.519 

927.010 

1012.756 

1093.017 

1168.209 

609.556 

648.440 

688.679 

729.196 

769.378 

135.578 

194.999 

259.261 

327.439 

398.831 

468.905 

465.208 

462.695 

461.215 

460.627 

811.392 

868.789 

926.619 

984.695 

1042.898 

−70.637 

−64.828 

−60.501 

−57.149 

−54.474 

1100 

1200 

1300 

1400 

1500 

752.488 

773.061 

790.524 

805.440 

818.254 

1238.781 

1305.163 

1367.749 

1426.893 

1482.911 

808.876 

847.495 

885.131 

921.735 

957.296 

472.895 

549.201 

627.404 

707.221 

788.422 

460.762 

461.498 

462.678 

464.187 

465.956 

1101.133 

1159.312 

1217.420 

1275.428 

1333.321 

−52.287 

−50.462 

−48.916 

−47.586 

−46.429 

1600 

1700 

1800 

1900 

2000 

829.320 

838.926 

847.303 

854.643 

861.101 

1536.081 

1586.654 

1634.848 

1680.860 

1724.865 

991.823 

1025.338 

1057.871 

1089.458 

1120.137 

870.814 

954.237 

1038.558 

1123.663 

1209.457 

467.871 

469.868 

471.883 

473.888 

475.836 

1391.081 

1448.698 

1506.253 

1563.650 

1620.966 

−45.413 

−44.512 

−43.709 

−42.987 

−42.334 

2100 

2200 

2300 

2400 

2500 

866.809 

871.873 

876.383 

880.414 

884.030 

1767.019 

1807.463 

1846.320 

1883.706 

1919.720 

1149.944 

1178.918 

1207.097 

1234.515 

1261.207 

1295.858 

1382.798 

1470.215 

1558.058 

1646.284 

477.660 

479.358 

480.926 

482.302 

483.498 

1678.174 

1735.301 

1792.353 

1849.298 

1906.289 

−41.741 

−41.200 

−40.705 

−40.248 

−39.829 

2600 

2700 

2800 

2900 

3000 

887.284 

890.221 

892.881 

895.295 

897.494 

1954.457 

1988.000 

2020.424 

2051.799 

2082.188 

1287.206 

1312.544 

1337.250 

1361.351 

1384.875 

1734.852 

1823.730 

1912.887 

2002.298 

2091.939 

484.480 

485.254 

485.796 

486.081 

486.147 

1963.134 

2020.008 

2076.877 

2133.684 

2190.509 

−39.439 

−39.079 

−38.744 

−38.431 

−38.139 

3100 

3200 

3300 

3400 

3500 

899.501 

901.337 

903.021 

904.570 

905.996 

2111.650 

2140.238 

2167.999 

2194.981 

2221.223 

1407.847 

1430.290 

1452.226 

1473.677 

1494.662 

2181.790 

2271.833 

2362.053 

2452.433 

2542.962 

485.926 

485.456 

484.719 

483.691 

482.378 

2247.268 

2304.103 

2360.992 

2417.830 

2474.687 

−37.865 

−37.610 

−37.371 

−37.145 

−36.932 

3600 

3700 

3800 

3900 

4000 

907.312 

908.530 

909.658 

910.705 

911.679 

2246.764 

2271.640 

2295.884 

2319.527 

2342.596 

1515.201 

1535.310 

1555.008 

1574.309 

1593.229 

2633.629 

2724.422 

2815.332 

2906.351 

2997.470 

480.797 

478.922 

476.729 

474.255 

471.484 

2531.662 

2588.701 

2645.741 

2702.797 

2760.043 

−36.733 

−36.545 

−36.367 

−36.199 

−36.042 

4100 

4200 

4300 

4400 

4500 

912.586 

913.431 

914.222 

914.961 

915.653 

2365.119 

2387.121 

2408.624 

2429.650 

2450.219 

1611.782 

1629.981 

1647.840 

1665.371 

1682.584 

3088.684 

3179.985 

3271.368 

3362.828 

3454.359 

468.387 

464.988 

461.273 

457.251 

452.935 

2817.296 

2874.621 

2931.951 

2989.452 

3047.098 

−35.892 

−35.750 

−35.615 

−35.489 

−35.369 

4600 

4700 

4800 

4900 

5000 

916.303 

916.913 

917.487 

918.027 

918.536 

2470.352 

2490.064 

2509.375 

2528.298 

2546.850 

1699.491 

1716.103 

1732.429 

1748.479 

1764.261 

3545.957 

3637.618 

3729.339 

3821.115 

3912.943 

448.279 

443.296 

438.028 

432.408 

426.519 

3104.850 

3162.606 

3220.566 

3278.518 

3336.754 

−35.256 

−35.148 

−35.046 

−34.949 

−34.858 

423
 
3.204. Naphth[1,2-k]acephenanthrylene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

201-27-4 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.68 Å 

9.114 Å 

3.883 Å 

1.721 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-3.2290

-2.8368

-4.1005

-5.1493

-4.6428

3.6985

2.3811

1.3830

1.7836

0.8094

0.0221

-0.9478

-0.5513

0.1980

1.5896

2.3468

1.4787

0.0955

-1.9693

-2.2722

-1.2341

0.1220

1.1242

-1.5541

-0.5548

0.8150

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-1.5208

-2.3622

-5.2064

-4.3415

-2.9623

3.1981

4.1423

5.5179

5.9378

4.9976

3.6494

-4.1453

-6.2090

1.8964

-0.8781

-1.1598

-2.2762

-2.1564

0.4416

-0.5997

-0.2929

1.0198

2.0608

1.7766

3.4340

1.7263

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

4.4598

2.0407

1.1391

-0.2954

-1.1599

-6.2912

-4.7876

-2.3205

6.2489

7.0066

5.3417

2.8999

-2.7580

-3.3142

2.1763

-2.6066

2.9306

-1.3017

-3.2769

-3.0464

-1.1094

1.2576

3.1002

2.5829

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

424
 
Table 3.204: Table of thermodynamic data as a function of temperature for Naphth[1,2­

k]acephenanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.043 452.899 452.899 ∞

100 98.776 339.240 726.952 −38.771 476.188 515.058 −269.033 

200 193.676 435.070 557.093 −24.405 463.872 558.829 −145.948 

250 249.568 484.244 537.581 −13.334 458.067 583.240 −121.859 

298.15 304.165 532.880 532.880 0.000 452.899 607.830 −106.487 

300 306.237 534.768 532.886 0.565 452.709 608.790 −105.997 

350 360.708 586.108 536.816 17.252 447.949 635.190 −94.795 

400 411.175 637.619 546.199 36.568 443.818 662.220 −86.475 

450 456.852 688.734 559.202 58.289 440.240 689.739 −80.061 

500 497.652 739.022 574.678 82.172 437.137 717.650 −74.971 

600 566.031 836.047 610.226 135.492 432.082 774.253 −67.403 

700 620.096 927.519 649.089 194.901 428.373 831.598 −62.053 

800 663.468 1013.255 689.310 259.156 425.853 889.377 −58.069 

900 698.832 1093.510 729.812 327.329 424.368 947.404 −54.985 

1000 728.064 1168.700 769.981 398.719 423.778 1005.558 −52.524 

1100 752.488 1239.271 809.470 472.782 423.912 1063.743 −50.512 

1200 773.070 1305.654 848.080 549.088 424.648 1121.873 −48.833 

1300 790.541 1368.241 885.708 627.292 425.829 1179.932 −47.409 

1400 805.462 1427.386 922.307 707.112 427.341 1237.891 −46.185 

1500 818.279 1483.406 957.863 788.315 429.112 1295.734 −45.121 

1600 829.347 1536.578 992.385 870.709 431.029 1353.445 −44.185 

1700 838.953 1587.152 1025.896 954.135 433.029 1411.012 −43.354 

1800 847.331 1635.348 1058.426 1038.459 435.047 1468.518 −42.614 

1900 854.670 1681.361 1090.010 1123.567 437.055 1525.864 −41.948 

2000 861.129 1725.368 1120.686 1209.364 439.006 1583.130 −41.346 

2100 866.835 1767.523 1150.491 1295.768 440.832 1640.288 −40.799 

2200 871.899 1807.968 1179.464 1382.709 442.532 1697.364 −40.300 

2300 876.408 1846.827 1207.640 1470.129 444.103 1754.366 −39.842 

2400 880.438 1884.213 1235.057 1557.975 445.482 1811.260 −39.420 

2500 884.053 1920.229 1261.748 1646.203 446.680 1868.200 −39.033 

2600 887.305 1954.966 1287.746 1734.773 447.664 1924.994 −38.673 

2700 890.242 1988.510 1313.082 1823.653 448.440 1981.817 −38.340 

2800 892.900 2020.934 1337.787 1912.812 448.984 2038.636 −38.030 

2900 895.314 2052.310 1361.888 2002.225 449.271 2095.392 −37.741 

3000 897.512 2082.700 1385.411 2091.868 449.339 2152.165 −37.472 

3100 899.518 2112.163 1408.382 2181.721 449.120 2208.873 −37.218 

3200 901.354 2140.751 1430.824 2271.766 448.651 2265.656 −36.982 

3300 903.037 2168.513 1452.760 2361.987 447.916 2322.494 −36.761 

3400 904.585 2195.495 1474.210 2452.369 446.890 2379.281 −36.552 

3500 906.010 2221.737 1495.195 2542.900 445.578 2436.086 −36.356 

3600 907.326 2247.279 1515.733 2633.567 443.998 2493.010 −36.172 

3700 908.543 2272.156 1535.842 2724.362 442.125 2549.997 −35.999 

3800 909.671 2296.400 1555.539 2815.273 439.933 2606.985 −35.835 

3900 910.717 2320.043 1574.840 2906.293 437.460 2663.990 −35.679 

4000 911.690 2343.113 1593.759 2997.414 434.691 2721.184 −35.534 

4100 912.597 2365.636 1612.312 3088.629 431.595 2778.386 −35.396 

4200 913.442 2387.638 1630.511 3179.931 428.196 2835.659 −35.266 

4300 914.232 2409.141 1648.370 3271.316 424.483 2892.937 −35.141 

4400 914.971 2430.167 1665.900 3362.776 420.462 2950.387 −35.025 

4500 915.663 2450.737 1683.113 3454.308 416.147 3007.981 −34.915 

4600 916.312 2470.869 1700.020 3545.907 411.492 3065.682 −34.811 

4700 916.922 2490.582 1716.631 3637.569 406.510 3123.386 −34.712 

4800 917.495 2509.893 1732.957 3729.290 401.242 3181.293 −34.619 

4900 918.035 2528.816 1749.007 3821.067 395.623 3239.194 −34.530 

5000 918.544 2547.368 1764.789 3912.896 389.735 3297.378 −34.447 

425
 
3.205. Indeno[7,1-bc]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

777080-23-6 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.92 Å 

9.190 Å 

4.220 Å 

1.733 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

1.8521

1.6451

2.9534

3.9428

3.1829

3.2695

2.1769

0.8717

0.5589

-0.2007

-1.4910

-1.8430

-0.8416

-2.2089

-0.7496

-0.2041

-1.2428

-2.4958

1.1502

2.0291

1.5305

0.1260

2.4906

2.0987

0.7073

-0.2639

0.1360

0.0326

0.0091

0.0714

0.1537

-0.0536

-0.0696

-0.0415

-0.0235

-0.0065

0.0412

0.0078

-0.0577

C

C

C

C

C

C

C

C

C

C

C

H

H

5.2616

5.6031

4.6619

-1.2364

-2.5449

-3.5786

-3.2312

-4.9425

-5.9271

-5.5866

-4.2720

6.0557

6.6670

-0.9012

0.4848

1.4775

-1.6299

-2.0034

-1.0305

0.3297

-1.4153

-0.4667

0.8989

1.2882

-1.6529

0.7460

0.0532

-0.0243

-0.0740

-0.1825

-0.1876

-0.0705

0.0198

-0.0537

0.0500

0.1386

0.1225

0.0973

-0.0414

H

H

H

H

H

H

H

H

H

H

H

H

4.9547

2.3531

0.0585

-2.3059

-2.8252

-0.4681

-4.0028

-6.3839

-6.9823

-5.1946

3.6448

1.0455

2.5315

3.1114

3.5563

2.8368

-3.0586

-2.4045

2.3530

1.6448

-0.7583

-2.4794

-3.4784

-2.9403

-0.1287

-0.0956

-0.0077

0.0918

-0.2857

-0.2948

0.1893

0.2205

0.0637

-0.1259

0.2237

0.2021

426
 
Table 3.205: Table of thermodynamic data as a function of temperature for Indeno[7,1-bc]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.912 487.940 487.940 ∞

100 98.030 337.658 724.551 −38.689 511.311 550.339 −287.462 

200 193.325 433.108 554.984 −24.375 498.943 594.292 −155.210 

250 249.278 482.211 535.494 −13.321 493.122 618.803 −129.289 

298.15 303.878 530.798 530.798 0.000 487.940 643.492 −112.735 

300 305.951 532.684 530.804 0.564 487.750 644.456 −112.207 

350 360.414 583.979 534.730 17.237 482.975 670.962 −100.134 

400 410.878 635.450 544.105 36.538 478.830 698.099 −91.161 

450 456.557 686.530 557.098 58.245 475.237 725.728 −84.239 

500 497.363 736.787 572.562 82.113 472.119 753.749 −78.742 

600 565.744 833.760 608.086 135.404 467.036 810.578 −70.566 

700 619.798 925.188 646.924 194.784 463.298 868.154 −64.781 

800 663.155 1010.883 687.122 259.008 460.747 926.169 −60.471 

900 698.503 1091.100 727.601 327.149 459.230 984.434 −57.134 

1000 727.725 1166.254 767.749 398.505 458.606 1042.831 −54.471 

1100 752.145 1236.793 807.216 472.534 458.706 1101.263 −52.294 

1200 772.731 1303.146 845.807 548.807 459.408 1159.642 −50.477 

1300 790.208 1365.706 883.416 626.977 460.556 1217.954 −48.937 

1400 805.140 1424.828 919.996 706.764 462.034 1276.167 −47.613 

1500 817.970 1480.825 955.535 787.935 463.774 1334.267 −46.462 

1600 829.053 1533.978 990.041 870.300 465.661 1392.237 −45.451 

1700 838.674 1584.534 1023.536 953.697 467.633 1450.065 −44.554 

1800 847.066 1632.715 1056.051 1037.994 469.623 1507.833 −43.755 

1900 854.420 1678.714 1087.622 1123.076 471.605 1565.444 −43.036 

2000 860.893 1722.709 1118.284 1208.848 473.532 1622.975 −42.387 

2100 866.613 1764.853 1148.077 1295.229 475.335 1680.399 −41.797 

2200 871.689 1805.287 1177.037 1382.149 477.014 1737.743 −41.258 

2300 876.210 1844.137 1205.203 1469.549 478.564 1795.013 −40.765 

2400 880.251 1881.515 1232.609 1557.375 479.924 1852.177 −40.311 

2500 883.877 1917.523 1259.289 1645.585 481.104 1909.387 −39.894 

2600 887.139 1952.254 1285.278 1734.139 482.071 1966.452 −39.506 

2700 890.085 1985.792 1310.605 1823.002 482.831 2023.547 −39.147 

2800 892.752 2018.211 1335.301 1912.146 483.360 2080.637 −38.814 

2900 895.174 2049.582 1359.394 2001.545 483.632 2137.666 −38.503 

3000 897.379 2079.967 1382.909 2091.174 483.686 2194.712 −38.213 

3100 899.392 2109.425 1405.872 2181.014 483.455 2251.693 −37.940 

3200 901.234 2138.009 1428.307 2271.047 482.973 2308.751 −37.686 

3300 902.923 2165.768 1450.236 2361.256 482.226 2365.863 −37.448 

3400 904.476 2192.746 1471.680 2451.627 481.189 2422.925 −37.223 

3500 905.907 2218.986 1492.658 2542.147 479.866 2480.005 −37.011 

3600 907.228 2244.525 1513.190 2632.805 478.277 2537.204 −36.813 

3700 908.449 2269.399 1533.294 2723.589 476.394 2594.467 −36.627 

3800 909.581 2293.641 1552.985 2814.492 474.193 2651.731 −36.450 

3900 910.632 2317.281 1572.281 2905.503 471.711 2709.011 −36.282 

4000 911.609 2340.349 1591.195 2996.615 468.934 2766.482 −36.126 

4100 912.519 2362.870 1609.743 3087.822 465.830 2823.960 −35.977 

4200 913.367 2384.870 1627.937 3179.117 462.424 2881.510 −35.836 

4300 914.160 2406.371 1645.791 3270.494 458.702 2939.065 −35.702 

4400 914.902 2427.396 1663.317 3361.947 454.675 2996.792 −35.576 

4500 915.597 2447.964 1680.526 3453.473 450.353 3054.663 −35.457 

4600 916.249 2468.096 1697.429 3545.065 445.692 3112.641 −35.344 

4700 916.861 2487.807 1714.037 3636.721 440.704 3170.623 −35.237 

4800 917.437 2507.116 1730.359 3728.436 435.430 3228.807 −35.136 

4900 917.979 2526.039 1746.405 3820.207 429.805 3286.986 −35.039 

5000 918.490 2544.590 1762.183 3912.031 423.911 3345.448 −34.949 

427
 
3.206. Cyclopenta[de]pentaphene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908069-18-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.94 Å 

9.192 Å 

3.886 Å 

1.734 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-3.1030

-2.5689

-3.7339

-4.8790

-4.5338

5.5398

6.0973

5.2877

4.1858

3.3146

3.8700

3.0104

1.9132

-0.2356

1.0786

1.9796

1.2401

-0.1914

-1.6961

-0.3915

0.7077

-1.8711

-0.7425

0.5566

1.6743

-0.8976

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

1.0705

1.6367

0.7668

-0.5723

-0.3831

-1.1951

-0.9457

-2.3480

-5.2157

-4.4639

-3.0917

-3.6526

-5.9022

0.2003

1.5091

2.6658

2.5314

0.0428

1.2286

-1.2292

-1.4013

-1.3738

-2.5873

-2.6195

3.0651

1.6100

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

6.2138

7.1868

5.7095

3.7473

3.4450

1.4841

1.2355

-1.2328

-0.2909

-6.3092

-5.0228

-2.5510

-2.5591

-0.2820

1.7191

-2.8753

2.6818

-1.9125

3.6570

3.4067

-2.1146

-1.4132

-3.5298

-3.5718

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

428
 
Table 3.206: Table of thermodynamic data as a function of temperature for Cyclopenta[de]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.210 480.471 480.471 ∞

100 99.032 340.947 729.895 −38.895 503.636 542.335 −283.281 

200 194.375 437.147 559.509 −24.472 491.377 585.918 −153.023 

250 250.269 486.478 539.945 −13.367 485.606 610.221 −127.496 

298.15 304.807 535.234 535.234 0.000 480.471 634.700 −111.195 

300 306.877 537.126 535.239 0.566 480.282 635.656 −110.675 

350 361.258 588.557 539.177 17.283 475.552 661.936 −98.787 

400 411.633 640.136 548.575 36.624 471.447 688.842 −89.952 

450 457.227 691.300 561.597 58.366 467.890 716.234 −83.137 

500 497.960 741.623 577.092 82.266 464.803 744.015 −77.725 

600 566.241 838.695 612.676 135.612 459.774 800.355 −69.676 

700 620.245 930.195 651.569 195.039 456.083 857.434 −63.981 

800 663.580 1015.948 691.816 259.306 453.575 914.945 −59.739 

900 698.920 1096.215 732.339 327.489 452.100 972.701 −56.453 

1000 728.134 1171.413 772.526 398.887 451.518 1030.585 −53.831 

1100 752.546 1241.990 812.030 472.956 451.658 1088.499 −51.687 

1200 773.120 1308.378 850.654 549.268 452.400 1146.356 −49.899 

1300 790.584 1370.968 888.294 627.477 453.586 1204.143 −48.382 

1400 805.500 1430.117 924.903 707.300 455.101 1261.829 −47.078 

1500 818.312 1486.139 960.468 788.507 456.876 1319.399 −45.945 

1600 829.377 1539.313 994.998 870.904 458.797 1376.836 −44.948 

1700 838.980 1589.889 1028.516 954.333 460.800 1434.130 −44.065 

1800 847.355 1638.086 1061.053 1038.659 462.820 1491.361 −43.277 

1900 854.692 1684.101 1092.643 1123.770 464.830 1548.434 −42.569 

2000 861.149 1728.109 1123.324 1209.568 466.783 1605.426 −41.929 

2100 866.854 1770.265 1153.134 1295.974 468.611 1662.310 −41.347 

2200 871.915 1810.710 1182.111 1382.918 470.313 1719.112 −40.816 

2300 876.423 1849.570 1210.292 1470.339 471.885 1775.839 −40.330 

2400 880.452 1886.957 1237.712 1558.187 473.266 1832.459 −39.882 

2500 884.066 1922.973 1264.407 1646.416 474.465 1889.125 −39.470 

2600 887.318 1957.711 1290.408 1734.988 475.451 1945.644 −39.088 

2700 890.254 1991.255 1315.748 1823.869 476.228 2002.193 −38.734 

2800 892.911 2023.680 1340.455 1913.029 476.773 2058.737 −38.405 

2900 895.325 2055.056 1364.559 2002.443 477.061 2115.218 −38.098 

3000 897.522 2085.447 1388.085 2092.087 477.130 2171.717 −37.812 

3100 899.527 2114.910 1411.058 2181.941 476.912 2228.150 −37.543 

3200 901.362 2143.498 1433.502 2271.987 476.444 2284.659 −37.292 

3300 903.045 2171.260 1455.440 2362.208 475.709 2341.222 −37.058 

3400 904.592 2198.242 1476.892 2452.591 474.684 2397.734 −36.836 

3500 906.017 2224.485 1497.878 2543.123 473.373 2454.265 −36.627 

3600 907.333 2250.027 1518.418 2633.791 471.794 2510.914 −36.432 

3700 908.550 2274.904 1538.529 2724.586 469.921 2567.626 −36.248 

3800 909.677 2299.148 1558.228 2815.498 467.730 2624.339 −36.073 

3900 910.723 2322.791 1577.530 2906.519 465.258 2681.069 −35.908 

4000 911.696 2345.861 1596.451 2997.640 462.489 2737.988 −35.754 

4100 912.602 2368.385 1615.005 3088.856 459.394 2794.915 −35.607 

4200 913.447 2390.386 1633.206 3180.158 455.996 2851.914 −35.468 

4300 914.237 2411.890 1651.066 3271.543 452.282 2908.917 −35.336 

4400 914.975 2432.916 1668.597 3363.004 448.262 2966.092 −35.211 

4500 915.667 2453.486 1685.811 3454.537 443.948 3023.411 −35.094 

4600 916.316 2473.619 1702.719 3546.136 439.293 3080.837 −34.983 

4700 916.926 2493.332 1719.332 3637.799 434.312 3138.266 −34.877 

4800 917.499 2512.642 1735.659 3729.520 429.044 3195.898 −34.778 

4900 918.039 2531.566 1751.709 3821.297 423.426 3253.524 −34.682 

5000 918.548 2550.118 1767.493 3913.127 417.538 3311.434 −34.594 

429
 
3.207. Benzo[a]cyclopenta[op]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908069-25-0 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.95 Å 

9.173 Å 

3.907 Å 

1.739 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-0.4061

-1.5241

-1.2832

-0.0185

1.1364

0.8916

1.9111

3.2398

3.5083

2.4812

4.8806

5.8933

5.6182

-0.6590

0.1569

1.5872

2.1488

1.3264

-0.0482

-1.0282

-0.6206

0.7892

1.7371

1.2154

0.3102

-1.0899

-0.0040

-0.0002

0.0002

0.0031

0.0034

-0.0013

-0.0043

-0.0015

0.0038

0.0060

0.0066

0.0043

-0.0009

C

C

C

C

C

C

C

C

C

C

C

H

H

4.3367

-2.4079

-3.6766

-3.9607

-2.9116

-5.3018

-5.6145

-4.5852

-3.2641

1.2230

-0.1230

6.4602

6.9380

-1.5416

2.4992

2.0546

0.6402

-0.3012

0.2197

-1.1248

-2.0686

-1.6626

-2.3213

-2.1075

-1.7897

0.6381

-0.0038

-0.0049

-0.0096

-0.0050

0.0027

-0.0057

0.0033

0.0148

0.0150

-0.0110

-0.0113

-0.0025

0.0064

H

H

H

H

H

H

H

H

H

H

H

H

5.0895

4.1101

2.7207

0.1074

-2.1930

-4.5229

-6.1003

-6.6591

-4.8284

-2.4872

1.7369

-0.8835

2.2915

-2.6140

2.8071

3.2387

3.5749

2.7515

0.9708

-1.4523

-3.1363

-2.4358

-3.2808

-2.8886

0.0105

-0.0077

0.0097

0.0042

-0.0060

-0.0155

-0.0131

0.0024

0.0239

0.0263

-0.0156

-0.0178

430
 
Table 3.207: Table of thermodynamic 

Benzo[a]cyclopenta[op]naphthacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

99.181 

194.617 

250.459 

S ◦

0.0 

337.994 

434.355 

483.734 

− G◦−H◦(298 K) 

T

∞

727.374 

556.814 

537.236 

H◦(T) − H◦(Tr) 

−45.202 

−38.938 

−24.492 

−13.376 

Δf H◦

499.641 

522.763 

510.527 

504.767 

Δf G◦

499.641 

561.757 

605.627 

630.068 

log Kf

∞

−293.426 

−158.170 

−131.643 

298.15 304.985 532.521 532.521 0.000 499.641 654.679 −114.695 

300 

350 

400 

450 

500 

307.055 

361.465 

411.882 

457.514 

498.270 

534.414 

585.875 

637.484 

688.679 

739.034 

532.527 

536.467 

545.870 

558.900 

574.404 

0.566 

17.293 

36.645 

58.401 

82.315 

499.452 

494.732 

490.637 

487.094 

484.022 

655.639 

682.055 

709.094 

736.617 

764.529 

−114.155 

−101.789 

−92.596 

−85.503 

−79.868 

600 

700 

800 

900 

1000 

566.555 

620.523 

663.805 

699.090 

728.256 

836.164 

927.710 

1013.497 

1093.787 

1169.000 

610.009 

648.925 

689.194 

729.737 

769.943 

135.693 

195.150 

259.442 

327.645 

399.057 

479.025 

475.364 

472.881 

471.426 

470.858 

821.125 

878.454 

936.212 

994.212 

1052.338 

−71.484 

−65.550 

−61.127 

−57.701 

−54.967 

1100 

1200 

1300 

1400 

1500 

752.628 

773.170 

790.610 

805.507 

818.307 

1239.587 

1305.980 

1368.574 

1427.724 

1483.746 

809.463 

848.101 

885.753 

922.372 

957.946 

473.137 

549.455 

627.668 

707.493 

788.699 

471.009 

471.757 

472.947 

474.464 

476.238 

1110.492 

1168.590 

1226.616 

1284.541 

1342.350 

−52.732 

−50.866 

−49.285 

−47.926 

−46.744 

1600 

1700 

1800 

1900 

2000 

829.361 

838.958 

847.328 

854.662 

861.116 

1536.920 

1587.494 

1635.690 

1681.703 

1725.709 

992.485 

1026.010 

1058.553 

1090.148 

1120.834 

871.096 

954.523 

1038.847 

1123.954 

1209.750 

478.158 

480.159 

482.177 

484.184 

486.134 

1400.027 

1457.560 

1515.031 

1572.344 

1629.575 

−45.705 

−44.784 

−43.964 

−43.226 

−42.559 

2100 

2200 

2300 

2400 

2500 

866.820 

871.882 

876.389 

880.419 

884.033 

1767.864 

1808.308 

1847.166 

1884.551 

1920.566 

1150.649 

1179.629 

1207.813 

1235.237 

1261.934 

1296.152 

1383.092 

1470.510 

1558.354 

1646.580 

487.958 

489.657 

491.226 

492.603 

493.799 

1686.699 

1743.742 

1800.709 

1857.569 

1914.476 

−41.953 

−41.401 

−40.895 

−40.428 

−40.000 

2600 

2700 

2800 

2900 

3000 

887.286 

890.222 

892.881 

895.295 

897.493 

1955.303 

1988.846 

2021.270 

2052.645 

2083.034 

1287.938 

1313.280 

1337.990 

1362.095 

1385.622 

1735.149 

1824.027 

1913.184 

2002.595 

2092.236 

494.782 

495.556 

496.098 

496.383 

496.449 

1971.236 

2028.026 

2084.810 

2141.533 

2198.273 

−39.602 

−39.234 

−38.892 

−38.572 

−38.275 

3100 

3200 

3300 

3400 

3500 

899.500 

901.336 

903.020 

904.568 

905.994 

2112.496 

2141.084 

2168.845 

2195.826 

2222.068 

1408.597 

1431.043 

1452.982 

1474.435 

1495.423 

2182.087 

2272.130 

2362.349 

2452.730 

2543.259 

496.228 

495.757 

495.020 

493.993 

492.679 

2254.947 

2311.698 

2368.502 

2425.256 

2482.028 

−37.995 

−37.734 

−37.489 

−37.259 

−37.041 

3600 

3700 

3800 

3900 

4000 

907.310 

908.528 

909.656 

910.703 

911.676 

2247.610 

2272.486 

2296.730 

2320.372 

2343.442 

1515.964 

1536.076 

1555.775 

1575.079 

1594.001 

2633.925 

2724.717 

2815.627 

2906.646 

2997.765 

491.098 

489.222 

487.029 

484.555 

481.784 

2538.919 

2595.873 

2652.828 

2709.799 

2766.961 

−36.838 

−36.646 

−36.465 

−36.293 

−36.132 

4100 

4200 

4300 

4400 

4500 

912.583 

913.429 

914.219 

914.958 

915.651 

2365.965 

2387.966 

2409.469 

2430.495 

2451.065 

1612.555 

1630.757 

1648.617 

1666.149 

1683.364 

3088.979 

3180.280 

3271.663 

3363.122 

3454.653 

478.687 

475.287 

471.572 

467.550 

463.234 

2824.129 

2881.370 

2938.615 

2996.032 

3053.594 

−35.979 

−35.834 

−35.696 

−35.567 

−35.444 

4600 

4700 

4800 

4900 

5000 

916.301 

916.911 

917.485 

918.025 

918.534 

2471.197 

2490.909 

2510.220 

2529.143 

2547.695 

1700.273 

1716.886 

1733.213 

1749.264 

1765.048 

3546.251 

3637.912 

3729.632 

3821.408 

3913.236 

458.578 

453.595 

448.326 

442.706 

436.817 

3111.261 

3168.933 

3226.807 

3284.675 

3342.827 

−35.329 

−35.218 

−35.114 

−35.014 

−34.922 

431
 
3.208. Benzo[b]cyclopenta[hi]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908069-32-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.94 Å 

9.160 Å 

3.887 Å 

1.740 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-5.4009

-4.4505

-3.0798

-2.6278

-3.6333

-4.9641

-1.2012

-0.3624

-0.8893

-2.2379

-0.6506

0.6873

1.5944

0.1576

-0.8296

-0.4429

0.8638

1.8662

1.5094

1.0366

-0.0844

-1.4224

-1.6021

2.3609

2.5590

1.4422

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

1.0755

2.9697

3.8609

3.3502

1.9639

5.2772

6.1225

5.6101

4.2665

-3.1588

-4.4449

-2.8231

-5.3518

0.1162

1.6549

0.5730

-0.7490

-0.9557

0.7715

-0.2964

-1.6237

-1.8472

-2.7522

-2.3030

-3.7872

-2.9043

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

6.3164

7.2077

5.6621

3.8631

3.3646

1.5694

1.1093

-1.3628

-0.1867

-3.3176

-5.7279

-6.4709

-2.4604

-0.1512

1.7975

-2.8660

2.6786

-1.9844

3.5706

3.1993

-2.2688

2.9186

2.2949

-0.0709

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

432
 
Table 3.208: Table of thermodynamic 

Benzo[b]cyclopenta[hi]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

99.579 

194.701 

250.575 

S ◦

0.0 

341.674 

438.171 

487.572 

− G◦−H◦(298 K) 

T

∞

731.345 

560.687 

541.100 

H◦(T) − H◦(Tr) 

−45.320 

−38.967 

−24.503 

−13.382 

Δf H◦

470.677 

493.770 

481.552 

475.797 

Δf G◦

470.677 

532.396 

575.888 

600.138 

log Kf

∞

−278.090 

−150.403 

−125.389 

298.15 305.131 536.383 536.383 0.000 470.677 624.563 −109.419 

300 

350 

400 

450 

500 

307.202 

361.612 

412.007 

457.610 

498.339 

538.277 

589.761 

641.388 

692.596 

742.960 

536.389 

540.330 

549.737 

562.772 

578.281 

0.566 

17.301 

36.660 

58.421 

82.340 

470.489 

465.776 

461.688 

458.150 

455.083 

625.517 

651.739 

678.583 

705.911 

733.626 

−108.910 

−97.265 

−88.612 

−81.938 

−76.640 

600 

700 

800 

900 

1000 

566.589 

620.547 

663.834 

699.130 

728.307 

840.099 

931.649 

1017.439 

1097.734 

1172.952 

613.895 

652.818 

693.093 

733.642 

773.852 

135.722 

195.182 

259.477 

327.683 

399.100 

450.090 

446.432 

443.952 

442.500 

441.937 

789.830 

846.765 

904.129 

961.735 

1019.465 

−68.759 

−63.185 

−59.032 

−55.816 

−53.250 

1100 

1200 

1300 

1400 

1500 

752.689 

773.239 

790.682 

805.582 

818.382 

1243.544 

1309.943 

1372.542 

1431.698 

1487.724 

813.376 

852.018 

889.673 

926.296 

961.874 

473.185 

549.510 

627.729 

707.562 

788.776 

442.093 

442.848 

444.044 

445.569 

447.351 

1077.224 

1134.926 

1192.556 

1250.084 

1307.495 

−51.152 

−49.401 

−47.916 

−46.640 

−45.530 

1600 

1700 

1800 

1900 

2000 

829.436 

839.031 

847.399 

854.731 

861.182 

1540.903 

1591.482 

1639.682 

1685.699 

1729.708 

996.416 

1029.944 

1062.490 

1094.089 

1124.777 

871.180 

954.614 

1038.945 

1124.060 

1209.862 

449.278 

451.287 

453.311 

455.326 

457.282 

1364.774 

1421.909 

1478.981 

1535.894 

1592.725 

−44.554 

−43.689 

−42.918 

−42.224 

−41.597 

2100 

2200 

2300 

2400 

2500 

866.884 

871.942 

876.447 

880.473 

884.085 

1771.866 

1812.313 

1851.174 

1888.561 

1924.579 

1154.594 

1183.578 

1211.764 

1239.190 

1265.890 

1296.271 

1383.217 

1470.641 

1558.491 

1646.722 

459.113 

460.819 

462.393 

463.776 

464.977 

1649.449 

1706.091 

1762.658 

1819.117 

1875.623 

−41.027 

−40.507 

−40.030 

−39.591 

−39.188 

2600 

2700 

2800 

2900 

3000 

887.335 

890.269 

892.926 

895.338 

897.534 

1959.318 

1992.862 

2025.288 

2056.664 

2087.055 

1291.896 

1317.240 

1341.952 

1366.059 

1389.588 

1735.296 

1824.178 

1913.340 

2002.755 

2092.401 

465.965 

466.744 

467.290 

467.580 

467.650 

1931.981 

1988.370 

2044.753 

2101.073 

2157.411 

−38.813 

−38.467 

−38.145 

−37.844 

−37.563 

3100 

3200 

3300 

3400 

3500 

899.538 

901.372 

903.055 

904.601 

906.026 

2116.518 

2145.107 

2172.870 

2199.852 

2226.095 

1412.565 

1435.012 

1456.953 

1478.408 

1499.397 

2182.256 

2272.303 

2362.525 

2452.909 

2543.441 

467.433 

466.966 

466.232 

465.208 

463.897 

2213.684 

2270.032 

2326.433 

2382.785 

2439.154 

−37.300 

−37.054 

−36.824 

−36.606 

−36.402 

3600 

3700 

3800 

3900 

4000 

907.341 

908.557 

909.683 

910.729 

911.702 

2251.637 

2276.514 

2300.759 

2324.402 

2347.472 

1519.940 

1540.053 

1559.754 

1579.058 

1597.982 

2634.110 

2724.906 

2815.819 

2906.840 

2997.962 

462.320 

460.447 

458.257 

455.785 

453.017 

2495.643 

2552.194 

2608.746 

2665.315 

2722.073 

−36.210 

−36.030 

−35.859 

−35.697 

−35.546 

4100 

4200 

4300 

4400 

4500 

912.608 

913.453 

914.242 

914.980 

915.672 

2369.996 

2391.998 

2413.501 

2434.527 

2455.097 

1616.538 

1634.740 

1652.602 

1670.135 

1687.350 

3089.178 

3180.482 

3271.867 

3363.328 

3454.861 

449.922 

446.525 

442.812 

438.793 

434.479 

2778.839 

2835.676 

2892.518 

2949.532 

3006.690 

−35.402 

−35.266 

−35.136 

−35.015 

−34.900 

4600 

4700 

4800 

4900 

5000 

916.321 

916.930 

917.503 

918.043 

918.551 

2475.230 

2494.943 

2514.254 

2533.178 

2551.730 

1704.260 

1720.874 

1737.203 

1753.254 

1769.039 

3546.461 

3638.124 

3729.846 

3821.624 

3913.454 

429.825 

424.843 

419.576 

413.958 

408.071 

3063.954 

3121.223 

3178.694 

3236.158 

3293.907 

−34.792 

−34.688 

−34.591 

−34.497 

−34.410 

433
 
3.209. Cyclopenta[de]picene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908069-39-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.88 Å 

9.017 Å 

3.883 Å 

1.761 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

1.2878

0.4228

0.9481

0.0775

-1.2756

-1.0022

-1.8424

-2.9348

-1.5898

-3.8153

-3.2760

-4.1590

-5.5199

-1.6327

-0.4754

0.8313

1.9510

1.7790

-0.6456

0.4758

-2.1258

-1.9540

-0.9967

0.3017

1.4065

1.2167

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-6.0548

-5.2178

2.3768

5.2365

4.4682

3.0879

3.8202

4.9458

4.5700

3.1488

2.6325

0.8338

0.5292

-0.0846

-1.1746

1.0319

1.0643

2.2556

2.2572

-2.3270

-1.5601

-0.1354

-0.1135

-1.4548

-2.6342

2.9534

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-1.9568

-3.3740

-0.9161

-3.7307

-6.1978

-7.1413

-5.6261

6.3293

5.0022

2.5156

3.7636

5.9777

2.6439

-3.1301

-2.8241

2.4204

2.0765

-0.2195

-2.1916

1.1164

3.2122

3.1946

-3.4136

-1.9054

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

434
 
Table 3.209: Table of thermodynamic data as a function of temperature for Cyclopenta[de]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.246 459.424 459.424 ∞

100 99.825 341.020 729.869 −38.885 482.599 521.291 −272.289 

200 194.219 437.434 559.620 −24.437 470.365 564.848 −147.520 

250 249.886 486.703 540.085 −13.346 464.580 589.139 −123.091 

298.15 304.322 535.381 535.381 0.000 459.424 613.609 −107.500 

300 306.389 537.270 535.387 0.565 459.234 614.564 −107.003 

350 360.747 588.624 539.319 17.257 454.479 640.840 −95.638 

400 411.141 640.135 548.703 36.573 450.348 667.743 −87.197 

450 456.769 691.243 561.707 58.291 446.767 695.137 −80.688 

500 497.536 741.520 577.183 82.169 443.659 722.922 −75.522 

600 565.865 838.520 612.728 135.475 438.590 779.277 −67.841 

700 619.891 929.964 651.585 194.865 434.862 836.376 −62.410 

800 663.231 1015.670 691.797 259.098 432.320 893.912 −58.365 

900 698.571 1095.896 732.289 327.246 430.810 951.699 −55.234 

1000 727.787 1171.057 772.448 398.609 430.193 1009.616 −52.736 

1100 752.204 1241.601 811.925 472.644 430.299 1067.567 −50.693 

1200 772.787 1307.959 850.524 548.922 431.007 1125.465 −48.989 

1300 790.262 1370.524 888.141 627.098 432.160 1183.295 −47.544 

1400 805.191 1429.649 924.728 706.889 433.643 1241.026 −46.302 

1500 818.019 1485.650 960.273 788.066 435.388 1298.644 −45.222 

1600 829.099 1538.806 994.784 870.435 437.280 1356.131 −44.272 

1700 838.717 1589.365 1028.284 953.837 439.256 1413.477 −43.430 

1800 847.107 1637.548 1060.805 1038.137 441.250 1470.761 −42.680 

1900 854.459 1683.550 1092.379 1123.224 443.237 1527.889 −42.004 

2000 860.929 1727.546 1123.046 1209.000 445.167 1584.936 −41.393 

2100 866.648 1769.692 1152.842 1295.385 446.974 1641.876 −40.839 

2200 871.721 1810.127 1181.806 1382.308 448.656 1698.737 −40.332 

2300 876.241 1848.979 1209.974 1469.710 450.209 1755.522 −39.868 

2400 880.280 1886.358 1237.383 1557.540 451.572 1812.202 −39.441 

2500 883.904 1922.368 1264.067 1645.753 452.755 1868.928 −39.048 

2600 887.165 1957.100 1290.058 1734.309 453.725 1925.508 −38.683 

2700 890.109 1990.638 1315.388 1823.175 454.487 1982.118 −38.346 

2800 892.775 2023.058 1340.086 1912.321 455.018 2038.724 −38.032 

2900 895.196 2054.429 1364.180 2001.722 455.293 2095.268 −37.739 

3000 897.400 2084.816 1387.698 2091.353 455.349 2151.830 −37.466 

3100 899.412 2114.274 1410.663 2181.195 455.119 2208.326 −37.209 

3200 901.253 2142.859 1433.100 2271.230 454.640 2264.899 −36.970 

3300 902.941 2170.618 1455.030 2361.441 453.895 2321.525 −36.746 

3400 904.493 2197.597 1476.476 2451.814 452.860 2378.102 −36.534 

3500 905.923 2223.837 1497.456 2542.335 451.538 2434.697 −36.335 

3600 907.243 2249.377 1517.989 2632.995 449.951 2491.411 −36.149 

3700 908.464 2274.251 1538.094 2723.781 448.069 2548.189 −35.973 

3800 909.595 2298.493 1557.787 2814.684 445.869 2604.968 −35.807 

3900 910.645 2322.134 1577.084 2905.697 443.389 2661.763 −35.650 

4000 911.621 2345.202 1595.999 2996.811 440.613 2718.748 −35.502 

4100 912.531 2367.724 1614.548 3088.019 437.510 2775.741 −35.363 

4200 913.379 2389.724 1632.744 3179.315 434.105 2832.805 −35.230 

4300 914.171 2411.226 1650.599 3270.693 430.385 2889.875 −35.104 

4400 914.913 2432.250 1668.126 3362.148 426.359 2947.117 −34.986 

4500 915.607 2452.819 1685.336 3453.674 422.038 3004.502 −34.875 

4600 916.258 2472.950 1702.240 3545.268 417.378 3061.995 −34.769 

4700 916.870 2492.662 1718.848 3636.924 412.390 3119.491 −34.669 

4800 917.446 2511.971 1735.171 3728.641 407.118 3177.190 −34.574 

4900 917.988 2530.894 1751.218 3820.412 401.493 3234.883 −34.484 

5000 918.498 2549.445 1766.998 3912.237 395.601 3292.860 −34.400 

435
 
3.210. Indeno[1,7-ab]chrysene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

148292-86-8 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.08 Å 

9.081 Å 

3.884 Å 

1.771 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-5.2027

-3.8026

-3.3007

-4.2205

-5.5722

-6.0696

-1.8783

-1.0100

-1.5499

-2.8929

-1.3483

-0.0152

0.9146

-1.2083

-0.9897

0.3253

1.4044

1.1738

-0.1456

0.5387

-0.5510

-1.8728

-2.0885

1.8743

2.0993

1.0063

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.4283

2.2889

3.1326

2.6953

1.3034

3.7282

5.0446

5.4662

4.5098

4.4809

3.1848

5.3763

2.8290

-0.3434

1.2091

0.0778

-1.2441

-1.4351

-2.2348

-1.8563

-0.4886

0.4816

1.9538

2.3774

2.5716

3.4061

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

5.8254

6.5346

3.4457

0.8970

0.3899

-2.0662

-3.2982

-0.8489

-3.8236

-6.2769

-7.1519

-5.5793

-2.6250

-0.2525

-3.2929

-2.4582

3.1180

2.7090

-3.1068

-2.7213

2.4308

2.0118

-0.3106

-2.2375

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

436
 
Table 3.210: Table of thermodynamic data as a function of temperature for Indeno[1,7-ab]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.426 478.697 478.697 ∞

100 100.101 342.096 732.448 −39.035 501.721 540.306 −282.221 

200 195.041 438.873 561.532 −24.532 489.543 583.739 −152.454 

250 250.869 488.345 541.924 −13.395 483.804 607.952 −127.022 

298.15 305.365 537.203 537.203 0.000 478.697 632.338 −110.781 

300 307.433 539.098 537.209 0.567 478.508 633.290 −110.263 

350 361.787 590.613 541.153 17.311 473.806 659.470 −98.419 

400 412.141 642.261 550.565 36.678 469.726 686.271 −89.616 

450 457.713 693.484 563.606 58.445 466.194 713.555 −82.826 

500 498.417 743.857 579.120 82.368 463.131 741.226 −77.434 

600 566.626 841.006 614.745 135.756 458.144 797.339 −69.413 

700 620.547 932.559 653.677 195.218 454.487 854.184 −63.739 

800 663.800 1018.347 693.958 259.511 452.006 911.456 −59.511 

900 699.069 1098.636 734.511 327.712 450.549 968.972 −56.236 

1000 728.227 1173.846 774.724 399.122 449.979 1026.612 −53.624 

1100 752.594 1244.430 814.250 473.199 450.126 1084.282 −51.487 

1200 773.135 1310.820 852.892 549.514 450.871 1141.896 −49.704 

1300 790.574 1373.411 890.548 627.722 452.057 1199.438 −48.193 

1400 805.473 1432.559 927.170 707.544 453.570 1256.880 −46.894 

1500 818.273 1488.578 962.747 788.747 455.342 1314.206 −45.764 

1600 829.330 1541.750 997.287 871.140 457.258 1371.399 −44.771 

1700 838.928 1592.322 1030.814 954.564 459.256 1428.450 −43.890 

1800 847.300 1640.516 1063.358 1038.885 461.271 1485.438 −43.105 

1900 854.636 1686.528 1094.955 1123.990 463.276 1542.268 −42.399 

2000 861.092 1730.533 1125.641 1209.783 465.223 1599.017 −41.761 

2100 866.798 1772.687 1155.457 1296.183 467.045 1655.658 −41.181 

2200 871.860 1813.129 1184.438 1383.121 468.742 1712.219 −40.652 

2300 876.369 1851.986 1212.622 1470.537 470.309 1768.704 −40.168 

2400 880.400 1889.371 1240.046 1558.379 471.684 1825.082 −39.721 

2500 884.015 1925.385 1266.744 1646.603 472.878 1881.507 −39.311 

2600 887.269 1960.122 1292.748 1735.170 473.859 1937.785 −38.930 

2700 890.206 1993.663 1318.091 1824.046 474.631 1994.093 −38.577 

2800 892.866 2026.087 1342.800 1913.202 475.172 2050.396 −38.250 

2900 895.281 2057.462 1366.906 2002.611 475.455 2106.637 −37.944 

3000 897.480 2087.851 1390.434 2092.251 475.520 2162.895 −37.659 

3100 899.487 2117.312 1413.409 2182.101 475.298 2219.088 −37.391 

3200 901.324 2145.899 1435.854 2272.143 474.826 2275.357 −37.141 

3300 903.009 2173.660 1457.794 2362.361 474.087 2331.679 −36.907 

3400 904.557 2200.641 1479.247 2452.740 473.059 2387.952 −36.686 

3500 905.984 2226.883 1500.235 2543.268 471.744 2444.242 −36.478 

3600 907.301 2252.424 1520.776 2633.933 470.162 2500.652 −36.283 

3700 908.519 2277.300 1540.888 2724.725 468.286 2557.124 −36.099 

3800 909.647 2301.544 1560.587 2815.634 466.092 2613.598 −35.926 

3900 910.695 2325.186 1579.891 2906.652 463.616 2670.088 −35.761 

4000 911.669 2348.255 1598.813 2997.770 460.845 2726.768 −35.607 

4100 912.576 2370.778 1617.367 3088.983 457.747 2783.456 −35.461 

4200 913.422 2392.779 1635.569 3180.284 454.346 2840.215 −35.323 

4300 914.212 2414.282 1653.429 3271.666 450.630 2896.979 −35.191 

4400 914.952 2435.308 1670.961 3363.124 446.608 2953.915 −35.067 

4500 915.645 2455.877 1688.176 3454.654 442.291 3010.995 −34.950 

4600 916.295 2476.009 1705.085 3546.252 437.634 3068.181 −34.840 

4700 916.905 2495.722 1721.698 3637.912 432.651 3125.371 −34.734 

4800 917.479 2515.032 1738.025 3729.632 427.381 3182.765 −34.635 

4900 918.020 2533.955 1754.076 3821.407 421.760 3240.152 −34.540 

5000 918.529 2552.507 1769.860 3913.234 415.871 3297.822 −34.451 

437
 
3.211. Benzo[a]cyclopenta[hi]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908069-47-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.00 Å 

8.999 Å 

3.884 Å 

1.778 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

3.6278

3.2173

4.1917

5.5540

5.9379

4.9704

3.7886

2.4863

1.4431

1.8049

0.1156

-0.9088

-0.5590

1.7614

0.4174

-0.5951

-0.2509

1.0766

2.0868

-1.9830

-2.3292

-1.3268

0.0602

-1.6927

-0.7138

0.6760

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.8195

-2.2729

-3.2041

-2.8905

-1.5357

-4.0188

-5.2901

-5.5843

-4.5461

-4.3851

-3.0549

-5.2205

-2.6053

1.0213

-1.0387

0.0076

1.3726

1.6970

2.2624

1.7644

0.3584

-0.5182

-1.9813

-2.2841

-2.6780

-3.2753

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

-6.1411

-6.6274

-3.8345

-1.2212

-0.1721

1.1084

2.1811

4.5770

6.3097

7.0000

5.2811

2.8568

2.4548

0.0278

3.3421

2.7473

-2.7516

2.0853

-3.3822

-2.7446

-1.0447

1.3424

3.1366

2.5472

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

438
 
Table 3.211: Table of thermodynamic 

Benzo[a]cyclopenta[hi]naphthacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

98.443 

193.936 

250.035 

S ◦

0.0 

337.976 

433.758 

483.014 

− G◦−H◦(298 K) 

T

∞

726.092 

556.001 

536.452 

H◦(T) − H◦(Tr) 

−45.042 

−38.812 

−24.448 

−13.360 

Δf H◦

488.074 

511.322 

499.003 

493.216 

Δf G◦

488.074 

550.318 

594.222 

618.697 

log Kf

∞

−287.451 

−155.192 

−129.267 

298.15 304.731 531.743 531.743 0.000 488.074 643.343 −112.709 

300 

350 

400 

450 

500 

306.806 

361.308 

411.767 

457.418 

498.186 

533.634 

585.064 

636.655 

687.839 

738.184 

531.748 

535.686 

545.084 

558.108 

573.607 

0.566 

17.283 

36.629 

58.379 

82.289 

487.884 

483.154 

479.053 

475.504 

472.428 

644.306 

670.761 

697.841 

725.406 

753.360 

−112.181 

−100.103 

−91.127 

−84.201 

−78.701 

600 

700 

800 

900 

1000 

566.495 

620.497 

663.816 

699.136 

728.330 

835.300 

926.840 

1012.626 

1092.919 

1168.139 

609.202 

648.109 

688.371 

728.909 

769.112 

135.659 

195.111 

259.403 

327.609 

399.027 

467.424 

463.758 

461.275 

459.823 

459.261 

810.042 

867.458 

925.303 

983.390 

1041.602 

−70.519 

−64.729 

−60.415 

−57.073 

−54.407 

1100 

1200 

1300 

1400 

1500 

752.723 

773.280 

790.728 

805.630 

818.430 

1238.734 

1305.136 

1367.739 

1426.898 

1482.928 

808.629 

847.266 

884.917 

921.537 

957.112 

473.115 

549.444 

627.668 

707.505 

788.724 

459.420 

460.179 

461.379 

462.909 

464.695 

1099.842 

1158.025 

1216.135 

1274.143 

1332.035 

−52.226 

−50.406 

−48.864 

−47.538 

−46.385 

1600 

1700 

1800 

1900 

2000 

829.484 

839.078 

847.444 

854.774 

861.224 

1536.109 

1586.691 

1634.894 

1680.913 

1724.925 

991.651 

1025.178 

1057.723 

1089.321 

1120.009 

871.133 

954.572 

1038.907 

1124.026 

1209.833 

466.627 

468.641 

470.670 

472.689 

474.650 

1389.793 

1447.407 

1504.958 

1562.350 

1619.660 

−45.371 

−44.472 

−43.672 

−42.951 

−42.300 

2100 

2200 

2300 

2400 

2500 

866.923 

871.979 

876.482 

880.507 

884.117 

1767.085 

1807.533 

1846.395 

1883.785 

1919.803 

1149.825 

1178.808 

1206.994 

1234.420 

1261.119 

1296.246 

1383.196 

1470.623 

1558.477 

1646.711 

476.485 

478.194 

479.772 

481.158 

482.363 

1676.862 

1733.982 

1791.026 

1847.963 

1904.947 

−41.709 

−41.169 

−40.675 

−40.219 

−39.801 

2600 

2700 

2800 

2900 

3000 

887.366 

890.298 

892.953 

895.364 

897.559 

1954.544 

1988.089 

2020.516 

2051.893 

2082.285 

1287.125 

1312.469 

1337.181 

1361.288 

1384.817 

1735.288 

1824.174 

1913.338 

2002.756 

2092.404 

483.354 

484.135 

484.685 

484.977 

485.050 

1961.783 

2018.648 

2075.509 

2132.306 

2189.121 

−39.412 

−39.052 

−38.718 

−38.406 

−38.115 

3100 

3200 

3300 

3400 

3500 

899.562 

901.395 

903.076 

904.622 

906.045 

2111.749 

2140.338 

2168.102 

2195.085 

2221.328 

1407.794 

1430.241 

1452.182 

1473.637 

1494.627 

2182.261 

2272.311 

2362.535 

2452.921 

2543.456 

484.835 

484.370 

483.639 

482.617 

481.308 

2245.871 

2302.696 

2359.574 

2416.402 

2473.249 

−37.842 

−37.587 

−37.348 

−37.123 

−36.910 

3600 

3700 

3800 

3900 

4000 

907.359 

908.574 

909.700 

910.746 

911.718 

2246.871 

2271.748 

2295.994 

2319.637 

2342.708 

1515.169 

1535.282 

1554.984 

1574.288 

1593.211 

2634.127 

2724.924 

2815.839 

2906.862 

2997.985 

479.732 

477.862 

475.673 

473.203 

470.437 

2530.213 

2587.241 

2644.270 

2701.315 

2758.550 

−36.712 

−36.525 

−36.347 

−36.179 

−36.022 

4100 

4200 

4300 

4400 

4500 

912.623 

913.467 

914.255 

914.993 

915.684 

2365.232 

2387.234 

2408.738 

2429.764 

2450.335 

1611.768 

1629.970 

1647.832 

1665.365 

1682.581 

3089.203 

3180.508 

3271.894 

3363.357 

3454.891 

467.344 

463.947 

460.236 

456.218 

451.905 

2815.792 

2873.106 

2930.424 

2987.914 

3045.549 

−35.873 

−35.732 

−35.597 

−35.470 

−35.351 

4600 

4700 

4800 

4900 

5000 

916.333 

916.942 

917.514 

918.054 

918.562 

2470.468 

2490.181 

2509.492 

2528.416 

2546.968 

1699.491 

1716.105 

1732.434 

1748.486 

1764.270 

3546.493 

3638.157 

3729.880 

3821.658 

3913.489 

447.252 

442.272 

437.006 

431.389 

425.503 

3103.289 

3161.034 

3218.981 

3276.922 

3335.146 

−35.238 

−35.130 

−35.029 

−34.932 

−34.841 

439
 
3.212. Indeno[7,1-ab]naphthacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

16683-71-9 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.39 Å 

9.128 Å 

3.887 Å 

1.796 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-3.4095

-3.3018

-4.6916

-5.5450

-4.7721

6.2447

6.3650

5.2583

5.0215

3.8266

3.9467

2.8022

2.5654

0.0035

1.4502

1.9386

0.8781

-0.3757

-0.8962

0.5263

1.3136

-1.4865

-0.6906

0.7295

1.5209

-1.2785

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

1.4087

1.5280

0.3493

0.1120

-1.0176

-0.9013

-2.0785

-2.3479

-5.0780

-4.0121

-2.6814

-4.9532

-6.6328

-0.4841

0.9322

1.7279

-1.0676

-0.2872

1.1538

2.0151

-0.8803

-1.7202

-2.6413

-2.2490

2.9948

0.9084

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

7.1589

7.3674

5.3406

4.9191

2.8933

2.4707

0.4573

0.0180

-1.9342

-6.1141

-4.2490

-1.8770

-1.4988

0.9668

2.4064

-2.5776

2.6141

-2.3714

2.8202

-2.1629

3.1011

-2.0711

-3.7110

-2.9954

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

440
 
Table 3.212: Table of thermodynamic data as a function of temperature for Indeno[7,1­

ab]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.113 477.791 477.791 ∞

100 98.533 338.248 727.094 −38.885 500.967 539.936 −282.028 

200 194.308 434.205 556.679 −24.495 488.674 583.804 −152.471 

250 250.510 483.554 537.093 −13.385 482.909 608.254 −127.085 

298.15 305.297 532.375 532.375 0.000 477.791 632.873 −110.874 

300 307.374 534.270 532.381 0.567 477.603 633.833 −110.358 

350 361.931 585.792 536.325 17.314 472.903 660.255 −98.536 

400 412.405 637.468 545.740 36.691 468.833 687.296 −89.750 

450 458.044 688.726 558.786 58.473 465.316 714.819 −82.972 

500 498.783 739.136 574.309 82.414 462.271 742.726 −77.591 

600 567.023 836.355 609.955 135.840 457.323 799.308 −69.585 

700 620.962 927.971 648.911 195.342 453.707 856.615 −63.920 

800 664.231 1013.816 689.218 259.678 451.268 914.343 −59.699 

900 699.509 1094.156 729.797 327.923 449.854 972.309 −56.430 

1000 728.670 1169.413 770.036 399.377 449.328 1030.395 −53.821 

1100 753.033 1240.039 809.587 473.497 449.520 1088.507 −51.688 

1200 773.564 1306.466 848.253 549.856 450.308 1146.557 −49.907 

1300 790.989 1369.091 885.932 628.107 451.536 1204.534 −48.398 

1400 805.870 1428.269 922.576 707.969 453.090 1262.406 −47.100 

1500 818.652 1484.315 958.174 789.211 454.900 1320.159 −45.971 

1600 829.688 1537.510 992.734 871.641 456.854 1377.778 −44.979 

1700 839.267 1588.104 1026.280 955.100 458.886 1435.251 −44.099 

1800 847.619 1636.317 1058.843 1039.454 460.934 1492.660 −43.315 

1900 854.936 1682.346 1090.456 1124.590 462.970 1549.909 −42.609 

2000 861.374 1726.365 1121.159 1210.412 464.946 1607.076 −41.972 

2100 867.063 1768.532 1150.990 1296.839 466.796 1664.133 −41.392 

2200 872.110 1808.987 1179.985 1383.803 468.518 1721.108 −40.863 

2300 876.604 1847.855 1208.184 1471.243 470.109 1778.007 −40.379 

2400 880.621 1885.249 1235.621 1559.108 471.507 1834.798 −39.933 

2500 884.224 1921.272 1262.331 1647.353 472.723 1891.635 −39.523 

2600 887.465 1956.016 1288.347 1735.941 473.724 1948.324 −39.141 

2700 890.392 1989.565 1313.700 1824.836 474.515 2005.042 −38.789 

2800 893.041 2021.995 1338.421 1914.010 475.074 2061.754 −38.462 

2900 895.447 2053.376 1362.536 2003.436 475.374 2118.404 −38.156 

3000 897.637 2083.771 1386.073 2093.092 475.455 2175.070 −37.871 

3100 899.636 2113.237 1409.057 2182.957 475.248 2231.671 −37.603 

3200 901.465 2141.829 1431.512 2273.013 474.791 2288.347 −37.353 

3300 903.142 2169.594 1453.459 2363.245 474.066 2345.076 −37.119 

3400 904.684 2196.579 1474.921 2453.637 473.051 2401.755 −36.898 

3500 906.105 2222.824 1495.916 2544.178 471.748 2458.452 −36.690 

3600 907.416 2248.369 1516.465 2634.855 470.178 2515.267 −36.495 

3700 908.628 2273.248 1536.583 2725.658 468.313 2572.145 −36.311 

3800 909.752 2297.494 1556.290 2816.577 466.130 2629.024 −36.138 

3900 910.795 2321.139 1575.599 2907.605 463.665 2685.919 −35.973 

4000 911.764 2344.211 1594.527 2998.734 460.903 2743.004 −35.819 

4100 912.667 2366.736 1613.088 3089.956 457.814 2800.095 −35.673 

4200 913.510 2388.739 1631.295 3181.265 454.423 2857.258 −35.534 

4300 914.296 2410.244 1649.161 3272.656 450.715 2914.427 −35.403 

4400 915.032 2431.272 1666.698 3364.123 446.701 2971.766 −35.279 

4500 915.722 2451.843 1683.918 3455.661 442.392 3029.250 −35.162 

4600 916.369 2471.977 1700.832 3547.266 437.743 3086.839 −35.051 

4700 916.976 2491.691 1717.450 3638.933 432.767 3144.433 −34.946 

4800 917.548 2511.002 1733.781 3730.660 427.504 3202.229 −34.847 

4900 918.086 2529.927 1749.837 3822.442 421.890 3260.019 −34.752 

5000 918.593 2548.480 1765.625 3914.276 416.007 3318.092 −34.663 

441
 
3.213. Cyclopenta[fg]pentacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908069-55-6 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.53 Å 

8.587 Å 

3.883 Å 

1.925 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.7786

-3.5276

-3.5388

-4.8215

-5.9755

-5.9548

-2.3743

-1.1030

-1.1205

-2.3046

0.1599

1.3283

1.2821

-1.1491

-0.4413

1.0046

1.6651

0.9557

-0.4761

1.7572

1.1218

-0.2812

-1.0788

1.7264

0.9411

-0.4975

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.0222

2.6002

3.7656

3.7103

2.4895

5.0574

6.1945

6.1387

4.9479

-0.4732

-1.8396

0.1756

-2.5074

-1.1042

1.5744

0.8382

-0.5953

-1.2366

1.4786

0.7431

-0.6889

-1.3341

-2.4858

-2.4715

-3.3594

-3.3306

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

7.0813

7.1775

5.0901

4.8946

2.6455

2.4351

0.2405

-2.4222

-4.8359

-6.9465

-6.9102

-4.7461

-1.2459

1.2251

2.5740

-2.4288

2.6710

-2.3325

2.8202

2.8528

2.7613

1.4616

-1.0111

-2.2448

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

442
 
Table 3.213: Table of thermodynamic data as a function of temperature for Cyclopenta[fg]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.220 522.450 522.450 ∞

100 99.025 335.285 725.802 −39.052 545.458 584.723 −305.422 

200 195.247 431.796 554.693 −24.579 533.248 628.859 −164.238 

250 251.378 481.349 535.045 −13.424 527.528 653.424 −136.523 

298.15 306.052 530.313 530.313 0.000 522.450 678.146 −118.806 

300 308.125 532.213 530.319 0.568 522.263 679.110 −118.241 

350 362.568 583.842 534.272 17.350 517.597 705.631 −105.308 

400 412.950 635.597 543.705 36.757 513.557 732.768 −95.688 

450 458.518 686.914 556.772 58.564 510.066 760.383 −88.261 

500 499.203 737.372 572.318 82.527 507.042 788.380 −82.360 

600 567.360 834.660 608.008 135.991 502.132 845.134 −73.574 

700 621.234 926.322 647.003 195.523 498.546 902.608 −67.352 

800 664.450 1012.199 687.345 259.884 496.131 960.500 −62.713 

900 699.684 1092.563 727.954 328.148 494.738 1018.626 −59.118 

1000 728.809 1167.836 768.219 399.617 494.227 1076.871 −56.249 

1100 753.144 1238.474 807.792 473.751 494.431 1135.139 −53.902 

1200 773.652 1304.911 846.478 550.119 495.230 1193.346 −51.944 

1300 791.059 1367.542 884.174 628.378 496.466 1251.477 −50.284 

1400 805.927 1426.724 920.834 708.246 498.026 1309.504 −48.857 

1500 818.697 1482.773 956.445 789.493 499.841 1367.412 −47.617 

1600 829.725 1535.972 991.017 871.928 501.798 1425.185 −46.527 

1700 839.296 1586.567 1024.573 955.390 503.835 1482.811 −45.560 

1800 847.643 1634.782 1057.145 1039.746 505.885 1540.374 −44.700 

1900 854.956 1680.812 1088.767 1124.884 507.923 1597.777 −43.925 

2000 861.391 1724.832 1119.478 1210.708 509.901 1655.096 −43.226 

2100 867.077 1767.000 1149.316 1297.137 511.752 1712.307 −42.590 

2200 872.121 1807.455 1178.318 1384.102 513.476 1769.436 −42.011 

2300 876.613 1846.324 1206.522 1471.543 515.068 1826.488 −41.480 

2400 880.629 1883.718 1233.964 1559.409 516.467 1883.432 −40.991 

2500 884.230 1919.742 1260.680 1647.655 517.683 1940.421 −40.542 

2600 887.471 1954.486 1286.700 1736.243 518.685 1997.263 −40.125 

2700 890.396 1988.035 1312.058 1825.139 519.477 2054.134 −39.739 

2800 893.045 2020.465 1336.782 1914.313 520.036 2111.000 −39.380 

2900 895.450 2051.846 1360.901 2003.740 520.336 2167.803 −39.046 

3000 897.640 2082.241 1384.442 2093.396 520.418 2224.622 −38.733 

3100 899.638 2111.707 1407.430 2183.261 520.211 2281.376 −38.440 

3200 901.467 2140.299 1429.887 2273.318 519.754 2338.205 −38.166 

3300 903.144 2168.065 1451.838 2363.550 519.029 2395.087 −37.910 

3400 904.686 2195.049 1473.302 2453.942 518.014 2451.919 −37.668 

3500 906.106 2221.295 1494.300 2544.483 516.711 2508.769 −37.441 

3600 907.417 2246.839 1514.850 2635.160 515.141 2565.737 −37.227 

3700 908.629 2271.718 1534.972 2725.963 513.276 2622.768 −37.026 

3800 909.753 2295.965 1554.680 2816.883 511.093 2679.799 −36.836 

3900 910.795 2319.610 1573.992 2907.911 508.628 2736.847 −36.655 

4000 911.765 2342.682 1592.922 2999.039 505.867 2794.085 −36.486 

4100 912.668 2365.207 1611.484 3090.261 502.778 2851.329 −36.326 

4200 913.510 2387.210 1629.693 3181.571 499.386 2908.645 −36.174 

4300 914.297 2408.715 1647.561 3272.962 495.679 2965.967 −36.029 

4400 915.033 2429.742 1665.100 3364.428 491.665 3023.459 −35.892 

4500 915.722 2450.314 1682.321 3455.966 487.356 3081.095 −35.764 

4600 916.369 2470.447 1699.236 3547.571 482.707 3138.838 −35.642 

4700 916.976 2490.161 1715.855 3639.239 477.731 3196.584 −35.525 

4800 917.548 2509.473 1732.188 3730.965 472.468 3254.534 −35.416 

4900 918.086 2528.398 1748.245 3822.747 466.854 3312.476 −35.311 

5000 918.593 2546.951 1764.034 3914.582 460.971 3370.703 −35.213 

443
 
3.214. Cyclopenta[de]pentacene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

16683-65-1 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.53 Å 

8.585 Å 

3.884 Å 

1.925 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-5.7645

-4.5830

-3.3573

-3.3086

-4.5933

-5.7425

-2.0547

-0.8814

-0.9607

-2.2568

0.3808

1.5520

1.4644

-0.2613

-0.9249

-0.1554

1.2536

1.9102

1.1806

1.8289

1.0109

-0.4274

-1.0020

1.6137

0.8472

-0.5774

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

0.2062

2.8318

3.9805

3.8920

2.6584

5.2869

6.4065

6.3182

5.1135

-2.7845

-4.1487

-2.1536

-4.8361

-1.1909

1.4626

0.7015

-0.7313

-1.3455

1.3120

0.5508

-0.8799

-1.4978

-2.3737

-2.3308

-3.2605

-3.1737

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

7.2481

7.4004

5.3441

5.0356

2.8938

2.5843

0.4579

0.1327

-1.9419

-4.6170

-6.7109

-6.7280

-1.4578

1.0100

2.4065

-2.5909

2.5579

-2.4401

2.7086

-2.2856

2.9196

3.0053

1.6934

-0.7801

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

444
 
Table 3.214: Table of thermodynamic data as a function of temperature for Cyclopenta[de]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.241 525.615 525.615 ∞

100 98.625 337.316 727.662 −39.035 548.640 587.702 −306.978 

200 195.128 433.554 556.554 −24.600 536.393 631.652 −164.967 

250 251.608 483.119 536.885 −13.441 530.675 656.130 −137.088 

298.15 306.535 532.147 532.147 0.000 525.615 680.764 −119.265 

300 308.616 534.049 532.152 0.569 525.429 681.726 −118.697 

350 363.219 585.768 536.112 17.379 520.792 708.153 −105.684 

400 413.682 637.615 545.562 36.821 516.787 735.191 −96.004 

450 459.276 689.021 558.652 58.666 513.333 762.703 −88.530 

500 499.954 739.558 574.224 82.667 510.348 790.592 −82.591 

600 568.053 836.978 609.972 136.203 505.509 847.121 −73.747 

700 621.854 928.742 649.026 195.801 501.989 904.358 −67.483 

800 665.000 1014.698 689.422 260.220 499.633 962.003 −62.811 

900 700.173 1095.122 730.081 328.537 498.291 1019.877 −59.191 

1000 729.246 1170.444 770.392 400.052 497.827 1077.863 −56.301 

1100 753.535 1241.122 810.007 474.227 498.073 1135.868 −53.937 

1200 774.004 1307.590 848.730 550.632 498.908 1193.809 −51.964 

1300 791.377 1370.248 886.460 628.924 500.177 1251.671 −50.292 

1400 806.215 1429.453 923.151 708.823 501.768 1309.426 −48.854 

1500 818.959 1485.521 958.790 790.098 503.611 1367.060 −47.604 

1600 829.964 1538.736 993.387 872.557 505.593 1424.557 −46.506 

1700 839.515 1589.345 1026.968 956.042 507.652 1481.906 −45.532 

1800 847.844 1637.572 1059.561 1040.419 509.723 1539.191 −44.665 

1900 855.140 1683.612 1091.203 1125.576 511.780 1596.314 −43.885 

2000 861.560 1727.642 1121.932 1211.418 513.776 1653.353 −43.180 

2100 867.233 1769.817 1151.787 1297.864 515.644 1710.282 −42.540 

2200 872.266 1810.280 1180.805 1384.844 517.382 1767.129 −41.956 

2300 876.748 1849.154 1209.024 1472.299 518.988 1823.898 −41.421 

2400 880.754 1886.554 1236.480 1560.177 520.400 1880.559 −40.928 

2500 884.347 1922.583 1263.208 1648.436 521.629 1937.264 −40.476 

2600 887.580 1957.331 1289.241 1737.035 522.642 1993.822 −40.056 

2700 890.499 1990.885 1314.610 1825.941 523.444 2050.408 −39.667 

2800 893.141 2023.319 1339.345 1915.125 524.013 2106.989 −39.306 

2900 895.540 2054.703 1363.475 2004.561 524.323 2163.506 −38.968 

3000 897.724 2085.100 1387.025 2094.226 524.413 2220.040 −38.654 

3100 899.718 2114.569 1410.021 2184.100 524.215 2276.507 −38.358 

3200 901.542 2143.163 1432.487 2274.164 523.765 2333.050 −38.082 

3300 903.215 2170.931 1454.446 2364.403 523.048 2389.646 −37.824 

3400 904.753 2197.918 1475.917 2454.803 522.040 2446.191 −37.580 

3500 906.170 2224.166 1496.923 2545.350 520.744 2502.754 −37.351 

3600 907.478 2249.712 1517.480 2636.033 519.180 2559.434 −37.136 

3700 908.687 2274.592 1537.608 2726.842 517.321 2616.178 −36.933 

3800 909.807 2298.841 1557.323 2817.768 515.144 2672.922 −36.741 

3900 910.848 2322.487 1576.640 2908.801 512.684 2729.683 −36.559 

4000 911.815 2345.560 1595.576 2999.935 509.928 2786.632 −36.389 

4100 912.715 2368.086 1614.144 3091.162 506.844 2843.589 −36.227 

4200 913.555 2390.091 1632.358 3182.476 503.457 2900.617 −36.074 

4300 914.340 2411.596 1650.231 3273.871 499.754 2957.650 −35.928 

4400 915.074 2432.625 1667.774 3365.342 495.744 3014.854 −35.790 

4500 915.762 2453.197 1685.001 3456.884 491.439 3072.202 −35.660 

4600 916.407 2473.332 1701.920 3548.493 486.794 3129.657 −35.538 

4700 917.013 2493.047 1718.544 3640.164 481.821 3187.115 −35.420 

4800 917.583 2512.359 1734.881 3731.894 476.562 3244.775 −35.310 

4900 918.120 2531.284 1750.942 3823.680 470.952 3302.429 −35.204 

5000 918.625 2549.838 1766.735 3915.517 465.072 3360.367 −35.105 

445
 
3.215. Naphth[1,2-a]aceanthrylene
 

Other names: Dibenzo[a,l]fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 908069-62-5 

Point Group: C1 

Length: 13.33 Å 

Width: 11.88 Å 

Breadth: 4.739 Å 

L/B Ratio: 1.122 

Cartesian coordinates:

C 1.3026 -3.7233 0.4667 C 0.5621 2.2683 0.0484 H 4.4279 -2.5612 -0.2546

C 2.6987 -3.7344 0.1921 C -0.8569 0.3986 0.0420 H -0.4743 -2.5604 0.6560

C 3.3481 -2.5691 -0.0643 C -0.8213 1.8059 0.1570 H 4.4756 -0.1833 -0.3720

C 0.5978 -2.5615 0.4174 C -1.9725 2.5839 0.3363 H 4.4438 2.4513 -0.3436

C 1.2217 -1.3154 0.0921 C -3.1905 1.9535 0.3685 H 3.0776 4.5081 -0.1549

C 2.6470 -1.3164 -0.0811 C -2.1236 -0.2307 -0.0778 H 0.6102 4.4163 0.1215

C 3.3884 -0.1379 -0.2373 C -3.2850 0.5575 0.1368 H -1.8822 3.6688 0.4537

C 2.7409 1.0993 -0.1882 C -4.5706 -0.0523 0.0782 H -4.1085 2.5260 0.5444

C 3.3557 2.3930 -0.2315 C -4.7032 -1.3715 -0.2509 H -5.4536 0.5613 0.2916

C 2.5964 3.5243 -0.1265 C -3.5554 -2.1382 -0.5577 H -5.6903 -1.8423 -0.2962

C 1.1748 3.4833 0.0262 C -2.3088 -1.5837 -0.4744 H -3.6791 -3.1802 -0.8706

C 0.5432 -0.0912 -0.0004 H 0.8088 -4.6657 0.7259 H -1.4276 -2.1809 -0.7433

C 1.3478 1.0714 -0.0687 H 3.2346 -4.6889 0.2054

446
 
Table 3.215: Table of thermodynamic data as a function of temperature for Naphth[1,2­

a]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.829 470.272 470.272 ∞

100 98.344 332.914 720.045 −38.713 493.619 533.121 −278.468 

200 193.489 428.668 550.449 −24.356 481.294 577.531 −150.832 

250 249.052 477.764 530.978 −13.304 475.470 602.264 −125.833 

298.15 303.423 526.288 526.288 0.000 470.272 627.168 −109.875 

300 305.490 528.172 526.294 0.563 470.080 628.140 −109.367 

350 359.856 579.387 530.215 17.210 465.280 654.874 −97.733 

400 410.310 630.782 539.575 36.483 461.106 682.243 −89.090 

450 456.026 681.797 552.549 58.162 457.486 710.106 −82.425 

500 496.890 732.001 567.992 82.005 454.343 738.365 −77.135 

600 565.411 828.900 603.474 135.256 449.219 795.677 −69.268 

700 619.602 920.287 642.273 194.610 445.455 853.742 −63.706 

800 663.074 1005.964 682.438 258.820 442.890 912.247 −59.562 

900 698.513 1086.177 722.891 326.958 441.370 971.005 −56.355 

1000 727.802 1161.336 763.018 398.318 440.750 1029.894 −53.795 

1100 752.270 1231.885 802.468 472.358 440.861 1088.817 −51.703 

1200 772.888 1298.250 841.046 548.644 441.577 1147.687 −49.956 

1300 790.385 1360.823 878.645 626.831 442.741 1206.487 −48.476 

1400 805.328 1419.958 915.218 706.636 444.238 1265.188 −47.204 

1500 818.162 1475.969 950.751 787.827 445.997 1323.775 −46.097 

1600 829.245 1529.134 985.253 870.210 447.903 1382.230 −45.124 

1700 838.863 1579.702 1018.745 953.627 449.894 1440.542 −44.262 

1800 847.250 1627.893 1051.259 1037.942 451.903 1498.792 −43.493 

1900 854.598 1673.903 1082.828 1123.042 453.903 1556.885 −42.801 

2000 861.064 1717.906 1113.490 1208.832 455.847 1614.896 −42.176 

2100 866.777 1760.058 1143.282 1295.230 457.667 1672.800 −41.608 

2200 871.845 1800.500 1172.243 1382.166 459.362 1730.624 −41.089 

2300 876.359 1839.356 1200.408 1469.581 460.928 1788.372 −40.614 

2400 880.393 1876.741 1227.815 1557.422 462.302 1846.013 −40.177 

2500 884.011 1912.755 1254.497 1645.645 463.495 1903.701 −39.775 

2600 887.267 1947.491 1280.486 1734.212 464.476 1961.242 −39.401 

2700 890.207 1981.033 1305.815 1823.088 465.248 2018.813 −39.055 

2800 892.868 2013.456 1330.512 1912.244 465.789 2076.379 −38.735 

2900 895.284 2044.831 1354.606 2001.654 466.073 2133.883 −38.435 

3000 897.484 2075.220 1378.122 2091.294 466.138 2191.404 −38.155 

3100 899.492 2104.682 1401.087 2181.144 465.916 2248.860 −37.892 

3200 901.329 2133.269 1423.523 2271.186 465.444 2306.392 −37.647 

3300 903.014 2161.031 1445.453 2361.405 464.707 2363.977 −37.418 

3400 904.563 2188.011 1466.898 2451.785 463.679 2421.513 −37.201 

3500 905.989 2214.253 1487.878 2542.313 462.364 2479.066 −36.997 

3600 907.306 2239.795 1508.412 2632.979 460.783 2536.739 −36.806 

3700 908.524 2264.671 1528.516 2723.771 458.907 2594.474 −36.627 

3800 909.653 2288.915 1548.209 2814.681 456.714 2652.211 −36.456 

3900 910.701 2312.557 1567.506 2905.699 454.239 2709.964 −36.295 

4000 911.675 2335.626 1586.422 2996.819 451.468 2767.907 −36.144 

4100 912.582 2358.149 1604.971 3088.032 448.371 2825.857 −36.001 

4200 913.428 2380.151 1623.167 3179.333 444.971 2883.879 −35.866 

4300 914.218 2401.653 1641.022 3270.716 441.256 2941.906 −35.736 

4400 914.958 2422.679 1658.549 3362.175 437.234 3000.105 −35.615 

4500 915.650 2443.249 1675.759 3453.705 432.917 3058.448 −35.501 

4600 916.300 2463.381 1692.663 3545.303 428.261 3116.897 −35.393 

4700 916.910 2483.094 1709.272 3636.964 423.278 3175.350 −35.289 

4800 917.484 2502.404 1725.595 3728.684 418.009 3234.006 −35.192 

4900 918.025 2521.327 1741.642 3820.460 412.389 3292.656 −35.099 

5000 918.534 2539.879 1757.422 3912.288 406.500 3351.589 −35.013 

447
 
3.216. Dibenz[a,e]acephenanthrylene
 

Other names: Dibenzo[b,e]fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 2997-45-7 

Point Group: C2 

Length: 13.72 Å 

Width: 12.06 Å 

Breadth: 4.393 Å 

L/B Ratio: 1.137 

Cartesian coordinates:

C -5.0129 -0.6915 -0.0599 C 2.9675 1.5184 -0.2983 H -3.8180 2.5023 0.2151

C -5.0130 0.6912 0.0599 C -1.2351 -1.1746 -0.0901 H -3.8179 -2.5025 -0.2151

C -3.8142 1.4118 0.1214 C -0.4057 -0.0000 0.0000 H -1.2421 3.3119 0.2957

C -3.8141 -1.4120 -0.1214 C 0.9744 0.0000 0.0000 H 0.7360 4.6309 0.2733

C -2.6264 -0.7110 -0.0603 C -0.6537 -2.3940 -0.1859 H 3.1844 4.9003 -0.0435

C -2.6265 0.7108 0.0603 C 0.7801 -2.4688 -0.1025 H 4.5950 2.9027 -0.4923

C -1.2352 1.1745 0.0901 C 1.5915 -1.3137 0.0460 H 3.6134 0.6609 -0.5271

C -0.6539 2.3940 0.1859 C 2.9677 -1.5183 0.2984 H -1.2418 -3.3120 -0.2957

C 1.5914 1.3138 -0.0460 C 3.5247 -2.7752 0.2997 H 3.6138 -0.6610 0.5273

C 0.7799 2.4688 0.1025 C 2.7271 -3.9059 0.0625 H 4.5952 -2.9026 0.4924

C 1.3746 3.7527 0.1204 C 1.3749 -3.7527 -0.1205 H 3.1847 -4.9001 0.0433

C 2.7268 3.9060 -0.0626 H -5.9644 -1.2316 -0.1070 H 0.7364 -4.6308 -0.2735

C 3.5245 2.7753 -0.2997 H -5.9644 1.2313 0.1069

448
 
Table 3.216: Table of thermodynamic 

Dibenz[a,e]acephenanthrylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

99.269 

192.987 

248.037 

S ◦

0.0 

327.696 

423.683 

472.605 

− G◦−H◦(298 K) 

T

∞

714.128 

544.989 

525.597 

H◦(T) − H◦(Tr) 

−44.791 

−38.643 

−24.261 

−13.248 

Δf H◦

427.065 

450.482 

438.181 

432.319 

Δf G◦

427.065 

490.506 

535.415 

560.401 

log Kf

∞

−256.209 

−139.833 

−117.087 

298.15 302.162 520.927 520.927 0.000 427.065 585.559 −102.585 

300 

350 

400 

450 

500 

304.222 

358.503 

408.960 

454.724 

495.656 

522.803 

573.815 

625.029 

675.888 

725.958 

520.933 

524.838 

534.162 

547.089 

562.481 

0.561 

17.142 

36.347 

57.959 

81.738 

426.871 

422.005 

417.763 

414.076 

410.869 

586.541 

613.549 

641.201 

669.356 

697.914 

−102.124 

−91.565 

−83.730 

−77.695 

−72.909 

600 

700 

800 

900 

1000 

564.329 

618.663 

662.259 

697.804 

727.181 

822.645 

913.876 

999.435 

1079.559 

1154.648 

597.855 

636.552 

676.623 

716.991 

757.042 

134.874 

194.127 

258.250 

326.311 

397.606 

405.630 

401.765 

399.113 

397.516 

396.830 

755.841 

814.539 

873.692 

933.108 

992.662 

−65.800 

−60.780 

−57.045 

−54.155 

−51.850 

1100 

1200 

1300 

1400 

1500 

751.723 

772.402 

789.953 

804.941 

817.814 

1225.141 

1291.461 

1353.998 

1413.103 

1469.088 

796.426 

834.943 

872.488 

909.012 

944.501 

471.587 

547.822 

625.963 

705.727 

786.881 

396.882 

397.547 

398.666 

400.122 

401.843 

1052.257 

1111.803 

1171.284 

1230.669 

1289.943 

−49.966 

−48.395 

−47.062 

−45.916 

−44.919 

1600 

1700 

1800 

1900 

2000 

828.931 

838.578 

846.991 

854.361 

860.847 

1522.232 

1572.782 

1620.957 

1666.953 

1710.945 

978.962 

1012.418 

1044.898 

1076.437 

1107.070 

869.231 

952.618 

1036.906 

1121.981 

1207.749 

403.717 

405.678 

407.660 

409.635 

411.556 

1349.087 

1408.090 

1467.033 

1525.820 

1584.527 

−44.042 

−43.264 

−42.571 

−41.947 

−41.383 

2100 

2200 

2300 

2400 

2500 

866.577 

871.661 

876.188 

880.235 

883.865 

1753.087 

1793.520 

1832.369 

1869.746 

1905.754 

1136.837 

1165.773 

1193.917 

1221.302 

1247.965 

1294.126 

1381.042 

1468.439 

1556.264 

1644.472 

413.355 

415.031 

416.579 

417.937 

419.115 

1643.128 

1701.649 

1760.095 

1818.436 

1876.823 

−40.870 

−40.401 

−39.972 

−39.576 

−39.213 

2600 

2700 

2800 

2900 

3000 

887.131 

890.079 

892.748 

895.172 

897.378 

1940.484 

1974.021 

2006.440 

2037.811 

2068.196 

1273.936 

1299.248 

1323.929 

1348.008 

1371.510 

1733.025 

1821.888 

1911.031 

2000.429 

2090.059 

420.082 

420.841 

421.369 

421.641 

421.695 

1935.065 

1993.337 

2051.604 

2109.810 

2168.033 

−38.875 

−38.563 

−38.272 

−38.001 

−37.748 

3100 

3200 

3300 

3400 

3500 

899.392 

901.235 

902.926 

904.479 

905.911 

2097.655 

2126.239 

2153.997 

2180.976 

2207.215 

1394.461 

1416.885 

1438.803 

1460.237 

1481.206 

2179.899 

2269.931 

2360.141 

2450.512 

2541.032 

421.463 

420.982 

420.235 

419.199 

417.876 

2226.192 

2284.427 

2342.715 

2400.954 

2459.212 

−37.510 

−37.289 

−37.081 

−36.885 

−36.701 

3600 

3700 

3800 

3900 

4000 

907.232 

908.453 

909.586 

910.636 

911.613 

2232.754 

2257.628 

2281.871 

2305.511 

2328.579 

1501.729 

1521.824 

1541.508 

1560.796 

1579.703 

2631.690 

2722.475 

2813.378 

2904.390 

2995.503 

416.287 

414.404 

412.204 

409.723 

406.946 

2517.588 

2576.028 

2634.468 

2692.926 

2751.574 

−36.528 

−36.366 

−36.213 

−36.067 

−35.931 

4100 

4200 

4300 

4400 

4500 

912.523 

913.372 

914.165 

914.907 

915.601 

2351.100 

2373.100 

2394.602 

2415.627 

2436.195 

1598.244 

1616.432 

1634.280 

1651.800 

1669.003 

3086.710 

3178.006 

3269.383 

3360.837 

3452.363 

403.842 

400.436 

396.716 

392.689 

388.367 

2810.229 

2868.956 

2927.688 

2986.591 

3045.640 

−35.802 

−35.680 

−35.564 

−35.455 

−35.352 

4600 

4700 

4800 

4900 

5000 

916.253 

916.866 

917.441 

917.983 

918.494 

2456.326 

2476.038 

2495.347 

2514.270 

2532.821 

1685.901 

1702.503 

1718.821 

1734.862 

1750.636 

3543.956 

3635.612 

3727.328 

3819.099 

3910.923 

383.706 

378.719 

373.445 

367.821 

361.928 

3104.794 

3163.953 

3223.315 

3282.670 

3342.309 

−35.255 

−35.163 

−35.076 

−34.993 

−34.916 

449
 
3.217. Dibenzo[j,l]fluoranthene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

203-18-9 

C2v 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.01 Å 

11.49 Å 

3.886 Å 

1.133 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

4.2046

3.3802

1.9614

3.6449

2.2041

3.6256

4.3344

2.2585

1.3913

1.5108

0.0962

0.0254

-1.0844

1.4936

2.5936

2.4947

0.1852

-2.2831

-2.2377

-1.0598

0.1147

1.2504

-1.1031

-0.6931

0.6994

-1.4957

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-2.3355

-3.5098

-3.4418

-2.1933

-1.0353

-2.4089

-1.2304

-1.3249

-2.5522

-3.7288

-3.6570

5.2939

3.8216

-0.8433

-1.6301

-3.0031

-3.6482

-2.9078

0.6023

1.3783

2.7881

3.4071

2.6387

1.2658

1.6070

3.5964

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

1.3437

1.6821

4.1664

5.4295

-4.4846

-4.3584

-2.1514

-0.0536

-0.3992

-2.6215

-4.7014

-4.5749

3.4037

-3.2503

-3.1906

-1.0622

-1.1188

-3.6020

-4.7422

-3.4050

3.3831

4.4997

3.1414

0.6582

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

450
 
Table 3.217: Table of thermodynamic data as a function of temperature for Dibenzo[j,l]fluoranthene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.441 441.158 441.158 ∞

100 101.144 341.574 730.467 −38.889 464.328 502.965 −262.716 

200 194.212 438.567 560.395 −24.366 452.170 546.427 −142.709 

250 249.100 487.747 540.926 −13.295 446.365 570.662 −119.231 

298.15 303.038 536.240 536.240 0.000 441.158 595.086 −104.255 

300 305.091 538.121 536.246 0.563 440.965 596.040 −103.778 

350 359.192 589.253 540.161 17.182 436.138 622.279 −92.868 

400 409.505 640.550 549.505 36.418 431.927 649.156 −84.769 

450 455.156 691.465 562.455 58.055 428.264 676.534 −78.528 

500 495.998 741.576 577.870 81.853 425.077 704.312 −73.577 

600 564.531 838.313 613.287 135.016 419.864 760.675 −66.221 

700 618.751 929.566 652.019 194.283 416.013 817.805 −61.024 

800 662.254 1015.131 692.119 258.410 413.365 875.388 −57.156 

900 697.724 1095.250 732.509 326.467 411.764 933.234 −54.162 

1000 727.046 1170.327 772.577 397.750 411.068 991.221 −51.775 

1100 751.550 1240.805 811.973 471.716 411.104 1049.248 −49.824 

1200 772.205 1307.109 850.499 547.932 411.751 1107.228 −48.195 

1300 789.740 1369.630 888.051 626.053 412.849 1165.146 −46.815 

1400 804.722 1428.719 924.579 705.795 414.283 1222.968 −45.629 

1500 817.594 1484.689 960.071 786.927 415.983 1280.681 −44.596 

1600 828.713 1537.819 994.534 869.256 417.834 1338.266 −43.689 

1700 838.366 1588.355 1027.990 952.621 419.774 1395.711 −42.884 

1800 846.786 1636.519 1060.470 1036.888 421.735 1453.097 −42.167 

1900 854.164 1682.504 1092.008 1121.943 423.690 1510.328 −41.521 

2000 860.658 1726.486 1122.640 1207.691 425.592 1567.481 −40.938 

2100 866.397 1768.619 1152.405 1294.050 427.373 1624.528 −40.407 

2200 871.490 1809.044 1181.339 1380.949 429.031 1681.496 −39.923 

2300 876.026 1847.885 1209.481 1468.329 430.562 1738.391 −39.479 

2400 880.081 1885.255 1236.864 1556.138 431.904 1795.180 −39.070 

2500 883.718 1921.257 1263.525 1644.331 433.067 1852.017 −38.695 

2600 886.991 1955.982 1289.494 1732.870 434.019 1908.708 −38.346 

2700 889.947 1989.514 1314.803 1821.719 434.765 1965.431 −38.023 

2800 892.623 2021.928 1339.482 1910.850 435.281 2022.149 −37.723 

2900 895.053 2053.295 1363.558 2000.235 435.540 2078.806 −37.443 

3000 897.265 2083.676 1387.058 2089.853 435.583 2135.481 −37.181 

3100 899.285 2113.131 1410.007 2179.682 435.340 2192.092 −36.936 

3200 901.133 2141.711 1432.429 2269.704 434.848 2248.779 −36.707 

3300 902.828 2169.467 1454.345 2359.904 434.091 2305.521 −36.493 

3400 904.386 2196.443 1475.776 2450.265 433.045 2362.213 −36.290 

3500 905.822 2222.680 1496.743 2540.777 431.713 2418.924 −36.100 

3600 907.147 2248.216 1517.265 2631.426 430.116 2475.754 −35.922 

3700 908.373 2273.088 1537.358 2722.203 428.225 2532.648 −35.754 

3800 909.508 2297.328 1557.039 2813.098 426.016 2589.543 −35.595 

3900 910.562 2320.967 1576.325 2904.102 423.527 2646.454 −35.445 

4000 911.542 2344.033 1595.231 2995.208 420.743 2703.557 −35.304 

4100 912.455 2366.552 1613.770 3086.408 417.633 2760.666 −35.171 

4200 913.307 2388.551 1631.956 3177.697 414.220 2817.848 −35.044 

4300 914.102 2410.051 1649.802 3269.067 410.493 2875.035 −34.924 

4400 914.847 2431.074 1667.321 3360.515 406.460 2932.394 −34.811 

4500 915.544 2451.641 1684.522 3452.035 402.133 2989.898 −34.705 

4600 916.198 2471.771 1701.418 3543.623 397.466 3047.508 −34.605 

4700 916.812 2491.482 1718.019 3635.273 392.473 3105.122 −34.509 

4800 917.390 2510.790 1734.335 3726.984 387.195 3162.940 −34.419 

4900 917.934 2529.711 1750.375 3818.750 381.565 3220.751 −34.333 

5000 918.447 2548.261 1766.147 3910.570 375.667 3278.846 −34.253 

451
 
3.218. Dibenz[a,e]aceanthrylene
 

Other names: Dibenzo[a,e]fluoranthene 

2,3,5,6-Dibenzofluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 5385-75-1 

Point Group: Cs 

Length: 13.85 Å 

Width: 12.08 Å 

Breadth: 3.895 Å 

L/B Ratio: 1.147 

Cartesian coordinates:

C 4.9465 -0.1620 0.0000 C -1.8742 -4.4053 0.0000 H 3.9486 3.0950 0.0000

C 5.0288 1.2352 0.0000 C -0.5996 -3.9216 0.0000 H 3.6273 -1.8780 0.0000

C 3.8795 2.0009 0.0000 C 0.1218 0.1839 0.0000 H 1.5391 3.3151 0.0000

C 3.7128 -0.7820 0.0000 C 0.2101 1.6324 0.0000 H 1.8223 -2.7379 0.0000

C 2.5328 -0.0203 0.0000 C -1.2091 -0.2500 0.0000 H -3.6359 -1.4656 0.0000

C 2.6111 1.3910 0.0000 C -2.0425 0.9599 0.0000 H -3.9955 -3.9373 0.0000

C 1.4230 2.2256 0.0000 C -1.1808 2.1025 0.0000 H -2.0614 -5.4841 0.0000

C 1.2326 -0.6675 0.0000 C -1.7057 3.3787 0.0000 H 0.2579 -4.6044 0.0000

C 0.9776 -2.0338 0.0000 C -3.0983 3.5245 0.0000 H -1.0499 4.2550 0.0000

C -0.3501 -2.5139 0.0000 C -3.9353 2.4173 0.0000 H -3.5304 4.5307 0.0000

C -1.4689 -1.6293 0.0000 C -3.4144 1.1187 0.0000 H -5.0212 2.5580 0.0000

C -2.7888 -2.1695 0.0000 H 5.8635 -0.7602 0.0000 H -4.0712 0.2369 0.0000

C -2.9839 -3.5185 0.0000 H 6.0110 1.7193 0.0000

452
 
Table 3.218: Table of 

Dibenz[a,e]aceanthrylene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

101.171 

194.517 

249.487 

S ◦

0.0 

338.229 

435.380 

484.636 

− G◦−H◦(298 K) 

T

∞

727.743 

557.398 

537.899 

H◦(T) − H◦(Tr) 

−45.297 

−38.951 

−24.403 

−13.316 

Δf H◦

423.533 

446.642 

434.508 

428.720 

Δf G◦

423.533 

485.613 

529.402 

553.795 

log Kf

∞

−253.653 

−138.263 

−115.707 

298.15 303.517 533.206 533.206 0.000 423.533 578.367 −101.325 

300 

350 

400 

450 

500 

305.573 

359.742 

410.086 

455.742 

496.578 

535.090 

586.301 

637.674 

688.659 

738.831 

533.212 

537.132 

546.491 

559.460 

574.897 

0.563 

17.209 

36.473 

58.139 

81.967 

423.342 

418.540 

414.357 

410.724 

407.566 

579.326 

605.714 

632.738 

660.257 

688.174 

−100.868 

−90.396 

−82.625 

−76.639 

−71.892 

600 

700 

800 

900 

1000 

565.091 

619.305 

662.809 

698.282 

727.602 

835.671 

927.010 

1012.649 

1092.834 

1167.970 

610.361 

649.140 

689.285 

729.718 

769.827 

135.186 

194.509 

258.691 

326.804 

398.143 

402.410 

398.615 

396.023 

394.477 

393.836 

744.806 

802.196 

860.031 

918.122 

976.347 

−64.840 

−59.859 

−56.153 

−53.285 

−50.998 

1100 

1200 

1300 

1400 

1500 

752.098 

772.738 

790.255 

805.214 

818.062 

1238.501 

1304.852 

1367.414 

1426.540 

1482.543 

809.261 

847.823 

885.408 

921.968 

957.490 

472.164 

548.435 

626.608 

706.400 

787.580 

393.928 

394.629 

395.779 

397.264 

399.011 

1034.607 

1092.816 

1150.956 

1208.999 

1266.927 

−49.128 

−47.568 

−46.245 

−45.107 

−44.117 

1600 

1700 

1800 

1900 

2000 

829.156 

838.784 

847.180 

854.535 

861.007 

1535.703 

1586.265 

1634.452 

1680.458 

1724.458 

991.981 

1025.464 

1057.969 

1089.530 

1120.184 

869.954 

953.363 

1037.670 

1122.764 

1208.548 

400.909 

402.891 

404.892 

406.886 

408.824 

1324.725 

1382.381 

1439.975 

1497.412 

1554.768 

−43.247 

−42.475 

−41.786 

−41.166 

−40.606 

2100 

2200 

2300 

2400 

2500 

866.725 

871.798 

876.316 

880.354 

883.975 

1766.608 

1807.047 

1845.902 

1883.285 

1919.297 

1149.970 

1178.924 

1207.084 

1234.485 

1261.162 

1294.940 

1381.871 

1469.281 

1557.119 

1645.338 

410.638 

412.329 

413.890 

415.260 

416.449 

1612.017 

1669.185 

1726.279 

1783.266 

1840.299 

−40.096 

−39.631 

−39.204 

−38.811 

−38.450 

2600 

2700 

2800 

2900 

3000 

887.234 

890.176 

892.839 

895.257 

897.459 

1954.032 

1987.572 

2019.995 

2051.369 

2081.757 

1287.147 

1312.471 

1337.164 

1361.253 

1384.766 

1733.901 

1822.774 

1911.927 

2001.334 

2090.972 

417.427 

418.196 

418.734 

419.014 

419.077 

1897.186 

1954.103 

2011.015 

2067.865 

2124.733 

−38.114 

−37.804 

−37.515 

−37.246 

−36.994 

3100 

3200 

3300 

3400 

3500 

899.468 

901.307 

902.993 

904.543 

905.971 

2111.218 

2139.804 

2167.565 

2194.545 

2220.787 

1407.728 

1430.160 

1452.087 

1473.530 

1494.507 

2180.819 

2270.859 

2361.076 

2451.454 

2541.980 

418.853 

418.379 

417.639 

416.609 

415.292 

2181.535 

2238.414 

2295.346 

2352.228 

2409.128 

−36.758 

−36.538 

−36.332 

−36.137 

−35.954 

3600 

3700 

3800 

3900 

4000 

907.289 

908.508 

909.638 

910.686 

911.661 

2246.327 

2271.203 

2295.447 

2319.089 

2342.158 

1515.037 

1535.140 

1554.830 

1574.125 

1593.038 

2632.644 

2723.435 

2814.343 

2905.360 

2996.478 

413.709 

411.832 

409.637 

407.161 

404.389 

2466.147 

2523.229 

2580.313 

2637.413 

2694.702 

−35.782 

−35.621 

−35.468 

−35.323 

−35.188 

4100 

4200 

4300 

4400 

4500 

912.568 

913.415 

914.206 

914.946 

915.639 

2364.680 

2386.681 

2408.184 

2429.209 

2449.779 

1611.585 

1629.779 

1647.632 

1665.157 

1682.366 

3087.690 

3178.989 

3270.371 

3361.829 

3453.358 

401.290 

397.888 

394.172 

390.149 

385.832 

2752.000 

2809.368 

2866.743 

2924.288 

2981.978 

−35.060 

−34.939 

−34.823 

−34.715 

−34.613 

4600 

4700 

4800 

4900 

5000 

916.290 

916.900 

917.475 

918.016 

918.525 

2469.911 

2489.623 

2508.933 

2527.856 

2546.408 

1699.268 

1715.875 

1732.197 

1748.242 

1764.021 

3544.955 

3636.615 

3728.334 

3820.109 

3911.936 

381.174 

376.190 

370.920 

365.299 

359.409 

3039.774 

3097.574 

3155.578 

3213.574 

3271.855 

−34.517 

−34.425 

−34.339 

−34.256 

−34.180 

453
 
3.219. Dibenz[a,l]aceanthrylene
 

Other names: Naphtho[1,2-a]fluoranthene 

1'

,2'-Naphtho-1,2-fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 203-07-6 

Point Group: C1 

Length: 13.13 Å 

Width: 11.03 Å 

Breadth: 5.031 Å 

L/B Ratio: 1.190 

Cartesian coordinates:

C -0.4315 2.5801 0.3913 C -1.5257 -0.8879 -0.0733 H 0.6523 2.6927 0.5235

C 2.2318 1.3959 -0.6475 C -1.4720 -2.2794 -0.0938 H 3.4905 3.0524 -1.1854

C 2.1392 0.0997 -0.1121 C -0.1970 -2.8496 0.0759 H 4.2775 -2.4364 0.8283

C 0.8662 -0.5980 0.0319 C -2.7651 -0.1711 -0.1379 H 2.1834 -3.7492 0.6553

C -0.3998 -0.0171 0.0247 C -3.9371 -0.8562 -0.2696 H -0.0992 -3.9395 0.1495

C -0.9850 1.3405 0.1278 C -3.8871 -2.2800 -0.3242 H -2.6982 -4.0703 -0.2651

C 3.3423 -0.5615 0.2054 C -2.7106 -2.9755 -0.2333 H -4.9005 -0.3399 -0.3281

C 4.5730 0.1120 0.1108 C -1.2623 3.7026 0.4784 H -4.8323 -2.8223 -0.4362

C 4.6254 1.4083 -0.3604 C -2.6346 3.5960 0.3125 H -4.3099 2.2525 -0.0288

C 3.4474 2.0412 -0.7674 C -3.2249 2.3499 0.0791 H -3.2647 4.4891 0.3747

C 0.9233 -2.0324 0.1673 C -2.4083 1.2400 0.0024 H -0.8143 4.6810 0.6819

C 2.1877 -2.6686 0.4676 H 5.5827 1.9340 -0.4338 H 1.3193 1.9073 -0.9832

C 3.3302 -1.9614 0.5485 H 5.4934 -0.4085 0.3999

454
 
Table 3.219: Table of thermodynamic data as a function of temperature for Dibenz[a,l]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.730 455.978 455.978 ∞

100 98.194 332.880 718.997 −38.612 479.427 518.932 −271.057 

200 192.914 428.366 549.845 −24.296 467.061 563.358 −147.131 

250 248.427 477.326 530.421 −13.274 461.207 588.109 −122.876 

298.15 302.818 525.741 525.741 0.000 455.978 613.037 −107.399 

300 304.886 527.621 525.747 0.562 455.786 614.011 −106.907 

350 359.313 578.747 529.661 17.180 450.957 640.774 −95.628 

400 409.838 630.075 539.006 36.428 446.757 668.177 −87.253 

450 455.622 681.039 551.961 58.085 443.115 696.077 −80.797 

500 496.546 731.203 567.385 81.909 439.953 724.375 −75.673 

600 565.161 828.048 602.830 135.131 434.800 781.770 −68.058 

700 619.417 919.401 641.597 194.463 431.014 839.921 −62.674 

800 662.935 1005.056 681.735 258.657 428.434 898.517 −58.666 

900 698.409 1085.256 722.164 326.783 426.901 957.366 −55.563 

1000 727.723 1160.405 762.271 398.134 426.273 1016.348 −53.087 

1100 752.209 1230.947 801.704 472.167 426.376 1075.364 −51.064 

1200 772.840 1297.307 840.267 548.448 427.087 1134.328 −49.375 

1300 790.348 1359.878 877.854 626.631 428.247 1193.222 −47.943 

1400 805.299 1419.010 914.416 706.432 429.741 1252.018 −46.712 

1500 818.140 1475.019 949.939 787.620 431.497 1310.699 −45.642 

1600 829.227 1528.183 984.432 870.002 433.402 1369.250 −44.700 

1700 838.849 1578.750 1017.916 953.417 435.390 1427.657 −43.866 

1800 847.239 1626.940 1050.423 1037.731 437.398 1486.002 −43.122 

1900 854.589 1672.949 1081.986 1122.830 439.398 1544.190 −42.452 

2000 861.056 1716.952 1112.642 1208.619 441.341 1602.297 −41.847 

2100 866.771 1759.104 1142.430 1295.016 443.160 1660.297 −41.297 

2200 871.840 1799.545 1171.386 1381.952 444.854 1718.215 −40.795 

2300 876.355 1838.402 1199.547 1469.366 446.419 1776.059 −40.335 

2400 880.390 1875.786 1226.950 1557.207 447.793 1833.796 −39.911 

2500 884.009 1911.800 1253.628 1645.430 448.986 1891.579 −39.522 

2600 887.265 1946.536 1279.614 1733.996 449.967 1949.215 −39.159 

2700 890.205 1980.078 1304.940 1822.872 450.739 2006.882 −38.825 

2800 892.866 2012.501 1329.634 1912.028 451.280 2064.544 −38.514 

2900 895.283 2043.876 1353.725 2001.438 451.563 2122.143 −38.223 

3000 897.483 2074.265 1377.239 2091.078 451.628 2179.760 −37.952 

3100 899.491 2103.727 1400.202 2180.928 451.406 2237.311 −37.698 

3200 901.328 2132.314 1422.636 2270.970 450.935 2294.939 −37.460 

3300 903.013 2160.075 1444.564 2361.188 450.197 2352.620 −37.238 

3400 904.562 2187.056 1466.007 2451.568 449.169 2410.251 −37.028 

3500 905.989 2213.298 1486.985 2542.097 447.854 2467.900 −36.831 

3600 907.306 2238.839 1507.516 2632.762 446.273 2525.668 −36.646 

3700 908.524 2263.715 1527.620 2723.555 444.397 2583.499 −36.472 

3800 909.653 2287.959 1547.311 2814.464 442.204 2641.331 −36.307 

3900 910.701 2311.602 1566.606 2905.483 439.729 2699.180 −36.151 

4000 911.675 2334.671 1585.521 2996.602 436.958 2757.218 −36.005 

4100 912.582 2357.194 1604.068 3087.815 433.861 2815.264 −35.866 

4200 913.428 2379.195 1622.263 3179.116 430.461 2873.381 −35.735 

4300 914.218 2400.698 1640.117 3270.499 426.746 2931.504 −35.610 

4400 914.958 2421.724 1657.643 3361.958 422.724 2989.798 −35.493 

4500 915.650 2442.294 1674.852 3453.489 418.408 3048.236 −35.382 

4600 916.300 2462.426 1691.755 3545.087 413.751 3106.781 −35.278 

4700 916.911 2482.139 1708.362 3636.748 408.768 3165.330 −35.178 

4800 917.485 2501.449 1724.685 3728.468 403.499 3224.082 −35.084 

4900 918.025 2520.372 1740.731 3820.244 397.879 3282.827 −34.995 

5000 918.534 2538.924 1756.510 3912.072 391.990 3341.856 −34.911 

455
 
3.220. Indeno[1,2,3-fg]naphthacene
 

Other names: Dibenzo[a,f]fluoranthene 

5,6-(1,2-Phenylene)naphthacene 

5,6-o-Phenylenenaphthacene 

10,11-Phenylenenaphthacene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 203-11-2 

Point Group: C2v 

Length: 14.08 Å 

Width: 11.06 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.273 

Cartesian coordinates:

C -1.1434 3.0671 0.0000 C -2.4239 -0.0428 0.0000 H -4.0342 -3.0981 0.0000

C -0.5538 1.8180 0.0000 C -2.5761 -1.4746 0.0000 H -3.4492 1.8767 0.0000

C 0.8722 1.6885 0.0000 C -1.4829 -2.3357 0.0000 H -1.6360 -3.4216 0.0000

C 1.6772 2.8110 0.0000 C -3.9136 -2.0085 0.0000 H 0.9933 -3.6603 0.0000

C 1.0667 4.0697 0.0000 C -4.9946 -1.1895 0.0000 H 3.4104 -3.7741 0.0000

C -0.3162 4.1953 0.0000 C -4.8348 0.2313 0.0000 H 5.6232 -2.6564 0.0000

C 1.2053 0.2596 0.0000 C -3.5968 0.7850 0.0000 H 5.7930 -0.1877 0.0000

C 2.3765 -0.4788 0.0000 C 3.4877 -2.6806 0.0000 H 3.7310 1.2247 0.0000

C 2.2683 -1.9145 0.0000 C 4.6986 -2.0697 0.0000 H 2.7715 2.7032 0.0000

C 1.0379 -2.5647 0.0000 C 4.7974 -0.6434 0.0000 H 1.6928 4.9680 0.0000

C -0.1656 -1.8239 0.0000 C 3.6793 0.1243 0.0000 H -0.7703 5.1917 0.0000

C -0.0389 -0.4284 0.0000 H -5.7322 0.8586 0.0000 H -2.2393 3.1582 0.0000

C -1.1388 0.4725 0.0000 H -6.0098 -1.5998 0.0000

456
 
Table 3.220: Table of thermodynamic data as a function of temperature for Indeno[1,2,3­

fg]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.593 466.516 466.516 ∞

100 101.530 335.493 726.993 −39.150 489.426 528.670 −276.143 

200 195.611 433.092 555.757 −24.533 477.361 572.713 −149.574 

250 250.835 482.623 536.156 −13.383 471.635 597.213 −124.778 

298.15 304.961 531.440 531.440 0.000 466.516 621.876 −108.948 

300 307.019 533.332 531.445 0.566 466.327 622.839 −108.444 

350 361.182 584.767 535.384 17.284 461.598 649.309 −96.902 

400 411.465 636.329 544.781 36.619 457.486 676.404 −88.328 

450 457.033 687.471 557.800 58.352 453.920 703.987 −81.715 

500 497.769 737.774 573.291 82.242 450.824 731.960 −76.466 

600 566.078 834.814 608.864 135.570 445.777 788.687 −68.660 

700 620.104 926.290 647.745 194.982 442.071 846.155 −63.140 

800 663.448 1012.025 687.981 259.236 439.550 904.057 −59.028 

900 698.791 1092.277 728.493 327.405 438.061 962.207 −55.844 

1000 728.006 1167.461 768.671 398.790 437.466 1020.485 −53.304 

1100 752.419 1238.026 808.166 472.847 437.594 1078.795 −51.227 

1200 772.995 1304.403 846.781 549.146 438.323 1137.049 −49.493 

1300 790.461 1366.983 884.412 627.342 439.496 1195.234 −48.024 

1400 805.381 1426.123 921.013 707.154 441.000 1253.319 −46.761 

1500 818.198 1482.137 956.571 788.349 442.763 1311.288 −45.662 

1600 829.268 1535.304 991.095 870.735 444.672 1369.127 −44.696 

1700 838.876 1585.873 1024.606 954.153 446.664 1426.821 −43.840 

1800 847.256 1634.065 1057.137 1038.469 448.674 1484.455 −43.077 

1900 854.599 1680.074 1088.722 1123.570 450.675 1541.930 −42.390 

2000 861.060 1724.077 1119.397 1209.360 452.619 1599.324 −41.769 

2100 866.771 1766.230 1149.202 1295.757 454.438 1656.612 −41.205 

2200 871.837 1806.671 1178.174 1382.693 456.133 1713.818 −40.690 

2300 876.349 1845.527 1206.351 1470.106 457.697 1770.949 −40.219 

2400 880.382 1882.911 1233.767 1557.946 459.070 1827.973 −39.784 

2500 884.000 1918.925 1260.457 1646.169 460.263 1885.044 −39.385 

2600 887.255 1953.660 1286.455 1734.734 461.242 1941.968 −39.014 

2700 890.194 1987.202 1311.791 1823.609 462.013 1998.922 −38.671 

2800 892.855 2019.625 1336.495 1912.764 462.553 2055.871 −38.352 

2900 895.271 2050.999 1360.595 2002.172 462.835 2112.758 −38.054 

3000 897.471 2081.388 1384.117 2091.811 462.899 2169.663 −37.776 

3100 899.479 2110.849 1407.088 2181.660 462.676 2226.502 −37.516 

3200 901.317 2139.436 1429.529 2271.701 462.203 2283.417 −37.272 

3300 903.002 2167.197 1451.464 2361.918 461.464 2340.386 −37.044 

3400 904.551 2194.177 1472.914 2452.297 460.435 2397.305 −36.829 

3500 905.978 2220.419 1493.898 2542.824 459.120 2454.242 −36.627 

3600 907.296 2245.960 1514.435 2633.489 457.537 2511.298 −36.437 

3700 908.514 2270.836 1534.544 2724.280 455.660 2568.417 −36.259 

3800 909.643 2295.079 1554.240 2815.189 453.466 2625.537 −36.090 

3900 910.691 2318.722 1573.540 2906.206 450.990 2682.674 −35.930 

4000 911.665 2341.791 1592.459 2997.325 448.219 2740.000 −35.780 

4100 912.572 2364.313 1611.012 3088.537 445.120 2797.334 −35.638 

4200 913.419 2386.314 1629.210 3179.837 441.719 2854.739 −35.503 

4300 914.209 2407.817 1647.068 3271.219 438.003 2912.150 −35.375 

4400 914.949 2428.843 1664.598 3362.677 433.980 2969.732 −35.254 

4500 915.642 2449.412 1681.810 3454.207 429.663 3027.459 −35.141 

4600 916.292 2469.544 1698.717 3545.804 425.006 3085.292 −35.034 

4700 916.903 2489.257 1715.328 3637.464 420.022 3143.129 −34.931 

4800 917.477 2508.567 1731.653 3729.183 414.753 3201.169 −34.835 

4900 918.018 2527.490 1747.703 3820.958 409.132 3259.202 −34.743 

5000 918.527 2546.042 1763.484 3912.786 403.242 3317.519 −34.657 

457
 
3.221. Naphth[2,3-a]aceanthrylene
 

Other names: Dibenzo[a,k]fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 84030-79-5 

Point Group: Cs 

Length: 14.38 Å 

Width: 11.51 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.249 

Cartesian coordinates:

C 1.4268 2.6645 0.0000 C 0.2857 -2.0416 0.0000 H -4.9115 -2.0470 0.0000

C 1.8085 1.2855 0.0000 C -0.5833 0.1557 0.0000 H -3.6551 2.7807 0.0000

C 3.1993 0.9437 0.0000 C -1.5385 1.1261 0.0000 H -2.5420 -2.6932 0.0000

C 4.1568 2.0125 0.0000 C -2.9137 0.7400 0.0000 H -1.2600 2.1909 0.0000

C 3.7555 3.3116 0.0000 C -3.2692 -0.6267 0.0000 H -0.1893 -4.1384 0.0000

C 2.3699 3.6439 0.0000 C -2.2562 -1.6356 0.0000 H 2.1943 -4.8234 0.0000

C 3.6387 -0.3883 0.0000 C -0.9509 -1.2515 0.0000 H 4.0354 -3.1722 0.0000

C 2.7125 -1.4382 0.0000 C -4.6410 -0.9850 0.0000 H 4.7126 -0.6097 0.0000

C 1.3593 -1.0827 0.0000 C -5.6116 -0.0165 0.0000 H 5.2224 1.7552 0.0000

C 0.8826 0.2424 0.0000 C -5.2564 1.3491 0.0000 H 4.4897 4.1240 0.0000

C 2.9902 -2.8447 0.0000 C -3.9369 1.7217 0.0000 H 2.0819 4.7002 0.0000

C 1.9678 -3.7514 0.0000 H -6.0470 2.1065 0.0000 H 0.3509 2.8994 0.0000

C 0.5879 -3.3680 0.0000 H -6.6712 -0.2926 0.0000

458
 
Table 3.221: Table of thermodynamic data as a function of temperature for Naphth[2,3­

a]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.868 434.885 434.885 ∞

100 98.661 334.875 721.964 −38.709 458.236 497.542 −259.884 

200 193.434 430.713 552.423 −24.342 445.920 541.748 −141.487 

250 248.906 479.786 532.964 −13.295 440.092 566.379 −118.336 

298.15 303.195 528.278 528.278 0.000 434.885 591.187 −103.571 

300 305.258 530.160 528.284 0.563 434.692 592.156 −103.101 

350 359.536 581.332 532.201 17.196 429.879 618.791 −92.348 

400 409.910 632.680 541.553 36.451 425.686 646.064 −84.366 

450 455.565 683.644 554.515 58.108 422.045 673.834 −78.215 

500 496.392 733.797 569.944 81.927 418.877 702.002 −73.336 

600 564.897 830.603 605.392 135.127 413.702 759.139 −66.088 

700 619.124 921.913 644.155 194.431 409.888 817.037 −60.967 

800 662.654 1007.529 684.284 258.596 407.279 875.383 −57.155 

900 698.156 1087.697 724.703 326.695 405.719 933.987 −54.206 

1000 727.503 1162.821 764.798 398.023 405.067 992.726 −51.854 

1100 752.021 1233.343 804.221 472.035 405.150 1051.502 −49.931 

1200 772.680 1299.689 842.773 548.298 405.844 1110.226 −48.326 

1300 790.212 1362.247 880.350 626.467 406.989 1168.884 −46.965 

1400 805.183 1421.370 916.902 706.256 408.470 1227.443 −45.796 

1500 818.040 1477.372 952.417 787.433 410.215 1285.889 −44.778 

1600 829.142 1530.530 986.902 869.805 412.111 1344.204 −43.883 

1700 838.775 1581.092 1020.379 953.212 414.092 1402.376 −43.089 

1800 847.175 1629.278 1052.879 1037.519 416.093 1460.488 −42.381 

1900 854.533 1675.284 1084.435 1122.612 418.086 1518.442 −41.744 

2000 861.007 1719.284 1115.086 1208.396 420.024 1576.316 −41.168 

2100 866.727 1761.434 1144.868 1294.789 421.838 1634.082 −40.645 

2200 871.801 1801.873 1173.819 1381.720 423.529 1691.768 −40.167 

2300 876.320 1840.728 1201.976 1469.131 425.090 1749.379 −39.729 

2400 880.359 1878.111 1229.374 1556.968 426.461 1806.883 −39.325 

2500 883.981 1914.124 1256.048 1645.188 427.651 1864.434 −38.954 

2600 887.240 1948.859 1282.031 1733.752 428.629 1921.838 −38.609 

2700 890.182 1982.399 1307.353 1822.626 429.398 1979.273 −38.291 

2800 892.845 2014.822 1332.044 1911.779 429.937 2036.702 −37.994 

2900 895.263 2046.196 1356.132 2001.187 430.218 2094.069 −37.717 

3000 897.465 2076.585 1379.643 2090.825 430.281 2151.454 −37.459 

3100 899.474 2106.046 1402.603 2180.673 430.058 2208.774 −37.217 

3200 901.313 2134.632 1425.034 2270.714 429.585 2266.169 −36.991 

3300 902.999 2162.393 1446.960 2360.931 428.845 2323.618 −36.779 

3400 904.549 2189.374 1468.401 2451.309 427.816 2381.018 −36.579 

3500 905.977 2215.615 1489.376 2541.837 426.500 2438.435 −36.391 

3600 907.295 2241.156 1509.906 2632.501 424.918 2495.971 −36.215 

3700 908.514 2266.032 1530.007 2723.292 423.041 2553.571 −36.049 

3800 909.643 2290.276 1549.697 2814.201 420.846 2611.171 −35.892 

3900 910.691 2313.918 1568.990 2905.218 418.371 2668.788 −35.744 

4000 911.666 2336.987 1587.903 2996.337 415.599 2726.595 −35.605 

4100 912.573 2359.510 1606.449 3087.549 412.501 2784.409 −35.473 

4200 913.420 2381.511 1624.642 3178.849 409.100 2842.295 −35.348 

4300 914.211 2403.013 1642.494 3270.231 405.384 2900.186 −35.230 

4400 914.951 2424.039 1660.019 3361.690 401.361 2958.249 −35.118 

4500 915.644 2444.609 1677.226 3453.220 397.044 3016.456 −35.013 

4600 916.294 2464.741 1694.128 3544.817 392.388 3074.769 −34.914 

4700 916.905 2484.453 1710.735 3636.477 387.404 3133.086 −34.820 

4800 917.479 2503.763 1727.056 3728.197 382.134 3191.606 −34.731 

4900 918.019 2522.687 1743.101 3819.972 376.513 3250.120 −34.646 

5000 918.529 2541.238 1758.878 3911.800 370.624 3308.917 −34.567 

459
 
3.222. Indeno[1,2,3-de]naphthacene
 

Other names: Naphtho[2,3-a]fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 314-51-2 

Point Group: Cs 

Length: 14.32 Å 

Width: 11.02 Å 

Breadth: 3.893 Å 

L/B Ratio: 1.299 

Cartesian coordinates:

C -1.7444 0.6931 0.0000 C -0.2325 2.5312 0.0000 H 4.7713 2.7570 0.0000

C -0.7201 -0.2570 0.0000 C -1.5467 2.0853 0.0000 H 3.9538 -2.1803 0.0000

C -3.0506 0.0736 0.0000 C -2.7443 2.8834 0.0000 H 2.3564 3.1583 0.0000

C 5.4070 -0.6095 0.0000 C -3.9715 2.2907 0.0000 H 1.5175 -1.7808 0.0000

C 5.6404 0.8022 0.0000 C -4.1530 0.8644 0.0000 H -0.0155 3.6060 0.0000

C 4.6023 1.6742 0.0000 C -1.3734 -1.5723 0.0000 H -2.6426 3.9740 0.0000

C 4.1434 -1.1009 0.0000 C -2.7913 -1.3716 0.0000 H -4.8745 2.9114 0.0000

C 3.0112 -0.2128 0.0000 C -3.6533 -2.4491 0.0000 H -5.1658 0.4496 0.0000

C 3.2438 1.1984 0.0000 C -3.1058 -3.7379 0.0000 H -4.7376 -2.3001 0.0000

C 2.1739 2.0761 0.0000 C -1.7317 -3.9339 0.0000 H -3.7765 -4.6035 0.0000

C 1.7146 -0.6959 0.0000 C -0.8477 -2.8494 0.0000 H -1.3289 -4.9521 0.0000

C 0.6161 0.1878 0.0000 H 6.2720 -1.2809 0.0000 H 0.2421 -2.9962 0.0000

C 0.8410 1.6046 0.0000 H 6.6754 1.1594 0.0000

460
 
Table 3.222: Table of thermodynamic data as a function of temperature for Indeno[1,2,3­

de]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.226 460.590 460.590 ∞

100 99.926 338.655 727.890 −38.924 483.726 522.655 −273.001 

200 194.479 435.270 557.499 −24.446 471.522 566.439 −147.936 

250 249.962 484.577 537.961 −13.346 465.746 590.836 −123.446 

298.15 304.269 533.257 533.257 0.000 460.590 615.408 −107.815 

300 306.332 535.145 533.263 0.565 460.400 616.368 −107.317 

350 360.618 586.484 537.193 17.252 455.640 642.749 −95.923 

400 410.983 637.976 546.574 36.561 451.502 669.761 −87.460 

450 456.613 689.065 559.574 58.271 447.913 697.263 −80.934 

500 497.401 739.327 575.045 82.141 444.797 725.157 −75.755 

600 565.808 836.308 610.579 135.437 439.718 781.732 −68.054 

700 619.928 927.750 649.426 194.827 435.990 839.052 −62.610 

800 663.357 1013.467 689.633 259.068 433.456 896.810 −58.554 

900 698.769 1093.712 730.121 327.232 431.962 954.816 −55.415 

1000 728.038 1168.897 770.280 398.617 431.367 1012.950 −52.910 

1100 752.491 1239.467 809.759 472.679 431.500 1071.116 −50.862 

1200 773.094 1305.851 848.362 548.987 432.238 1129.226 −49.153 

1300 790.578 1368.441 885.984 627.194 433.422 1187.265 −47.704 

1400 805.509 1427.590 922.577 707.018 434.938 1245.204 −46.458 

1500 818.332 1483.612 958.128 788.226 436.714 1303.027 −45.374 

1600 829.404 1536.788 992.647 870.626 438.637 1360.717 −44.422 

1700 839.011 1587.366 1026.155 954.058 440.643 1418.263 −43.577 

1800 847.389 1635.565 1058.683 1038.387 442.666 1475.746 −42.824 

1900 854.728 1681.582 1090.265 1123.501 444.680 1533.071 −42.146 

2000 861.185 1725.591 1120.939 1209.304 446.637 1590.315 −41.534 

2100 866.890 1767.749 1150.743 1295.713 448.468 1647.450 −40.977 

2200 871.952 1808.196 1179.714 1382.660 450.174 1704.504 −40.469 

2300 876.459 1847.057 1207.890 1470.085 451.750 1761.482 −40.004 

2400 880.487 1884.446 1235.306 1557.936 453.134 1818.353 −39.575 

2500 884.100 1920.463 1261.996 1646.169 454.337 1875.270 −39.181 

2600 887.350 1955.203 1287.994 1734.744 455.326 1932.040 −38.814 

2700 890.285 1988.748 1313.330 1823.628 456.106 1988.840 −38.476 

2800 892.941 2021.174 1338.034 1912.792 456.655 2045.635 −38.161 

2900 895.354 2052.551 1362.135 2002.208 456.945 2102.367 −37.867 

3000 897.549 2082.943 1385.658 2091.855 457.017 2159.116 −37.593 

3100 899.554 2112.406 1408.628 2181.712 456.802 2215.799 −37.335 

3200 901.388 2140.996 1431.070 2271.760 456.336 2272.559 −37.095 

3300 903.070 2168.759 1453.006 2361.984 455.604 2329.371 −36.870 

3400 904.616 2195.741 1474.456 2452.370 454.582 2386.134 −36.658 

3500 906.040 2221.985 1495.441 2542.903 453.272 2442.914 −36.458 

3600 907.355 2247.527 1515.979 2633.574 451.696 2499.814 −36.271 

3700 908.570 2272.405 1536.088 2724.371 449.825 2556.776 −36.094 

3800 909.697 2296.650 1555.785 2815.285 447.636 2613.739 −35.928 

3900 910.742 2320.293 1575.086 2906.308 445.166 2670.718 −35.770 

4000 911.714 2343.364 1594.006 2997.431 442.399 2727.888 −35.622 

4100 912.620 2365.888 1612.559 3088.648 439.305 2785.064 −35.481 

4200 913.464 2387.890 1630.758 3179.953 435.909 2842.312 −35.349 

4300 914.253 2409.393 1648.617 3271.339 432.197 2899.565 −35.222 

4400 914.991 2430.420 1666.147 3362.802 428.179 2956.990 −35.103 

4500 915.682 2450.991 1683.360 3454.336 423.866 3014.558 −34.991 

4600 916.331 2471.123 1700.268 3545.937 419.213 3072.233 −34.886 

4700 916.940 2490.837 1716.879 3637.601 414.233 3129.912 −34.784 

4800 917.513 2510.148 1733.205 3729.324 408.967 3187.794 −34.690 

4900 918.052 2529.072 1749.255 3821.102 403.349 3245.669 −34.599 

5000 918.561 2547.624 1765.037 3912.933 397.463 3303.828 −34.514 

461
 
3.223. Naphtho[1,2-j]fluoranthene
 

Formula: 

Mass: 

CAS Number: 

Point Group: 

C24H14 

302.368 g/mol 

908069-85-2 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

13.68 Å 

10.25 Å 

5.083 Å 

1.335 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.6063

-3.5881

-2.2564

-2.0182

-3.0265

-4.3275

-1.2124

0.1781

1.0164

0.8213

2.3748

3.4906

3.2373

0.9508

-0.0221

0.3148

1.6055

2.5406

2.2234

-0.6915

-0.4586

0.7531

2.0750

0.3179

1.1388

2.5106

-0.1281

-0.1941

0.1228

0.6349

0.7296

0.3179

0.0063

0.0262

-0.1351

-0.4380

-0.0052

-0.1119

-0.3891

C

C

C

C

C

C

C

C

C

C

C

H

H

1.9439

2.4518

1.0651

0.6228

-0.7256

-1.6306

-3.0053

-3.9344

3.6799

4.8322

4.7569

4.0801

-1.0088

2.9401

-1.0908

-1.5638

-2.8812

-3.1138

-2.0435

-2.3546

-1.3802

-1.6778

-0.8473

0.5081

3.2042

1.8719

-0.5544

0.1929

0.1612

0.1849

-0.0001

-0.1182

-0.4118

-0.5103

0.3262

0.2573

0.0414

-0.4771

0.9754

H

H

H

H

H

H

H

H

H

H

H

H

1.7513

5.6644

5.8133

3.7886

1.3348

-1.1015

-3.2714

-4.9708

-5.6265

-5.1166

-2.8141

-0.1866

3.9939

1.1181

-1.3206

-2.7564

-3.7033

-4.1422

-3.4052

-1.6060

0.6768

2.9802

3.5368

2.4865

-0.7852

-0.0203

0.3746

0.4770

0.3097

-0.0572

-0.5786

-0.7857

-0.4209

0.3707

1.1315

-0.5784

462
 
Table 3.223: Table of thermodynamic data as a function of temperature for Naphtho[1,2­

j]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.587 450.619 450.619 ∞

100 97.479 332.733 717.671 −38.494 474.185 513.706 −268.327 

200 192.311 427.702 548.961 −24.252 461.745 558.175 −145.777 

250 247.990 476.547 529.568 −13.255 455.866 582.963 −121.801 

298.15 302.483 524.895 524.895 0.000 450.619 607.930 −106.505 

300 304.554 526.772 524.901 0.562 450.426 608.905 −106.018 

350 359.044 577.853 528.810 17.165 445.582 635.713 −94.873 

400 409.609 629.147 538.147 36.400 441.370 663.161 −86.598 

450 455.423 680.085 551.094 58.046 437.717 691.108 −80.220 

500 496.371 730.230 566.508 81.861 434.546 719.454 −75.159 

600 565.023 827.047 601.935 135.067 429.377 776.948 −67.638 

700 619.308 918.381 640.685 194.387 425.579 835.200 −62.322 

800 662.848 1004.023 680.808 258.572 422.989 893.898 −58.364 

900 698.338 1084.213 721.225 326.689 421.448 952.852 −55.301 

1000 727.664 1159.356 761.321 398.034 420.814 1011.938 −52.857 

1100 752.161 1229.892 800.745 472.062 420.912 1071.060 −50.859 

1200 772.800 1296.249 839.300 548.338 421.618 1130.129 −49.192 

1300 790.313 1358.816 876.880 626.517 422.774 1189.130 −47.779 

1400 805.269 1417.946 913.435 706.316 424.265 1248.032 −46.564 

1500 818.114 1473.953 948.952 787.501 426.018 1306.819 −45.507 

1600 829.204 1527.116 983.440 869.880 427.920 1365.476 −44.577 

1700 838.829 1577.681 1016.921 953.293 429.907 1423.990 −43.753 

1800 847.221 1625.870 1049.423 1037.605 431.913 1482.443 −43.018 

1900 854.573 1671.879 1080.982 1122.703 433.911 1540.737 −42.357 

2000 861.042 1715.880 1111.635 1208.490 435.852 1598.951 −41.759 

2100 866.758 1758.032 1141.420 1294.886 437.670 1657.058 −41.216 

2200 871.829 1798.473 1170.373 1381.820 439.363 1715.084 −40.720 

2300 876.344 1837.329 1198.532 1469.233 440.927 1773.035 −40.266 

2400 880.380 1874.712 1225.932 1557.073 442.300 1830.879 −39.847 

2500 884.000 1910.726 1252.608 1645.295 443.492 1888.770 −39.463 

2600 887.257 1945.462 1278.592 1733.861 444.472 1946.514 −39.105 

2700 890.197 1979.003 1303.916 1822.736 445.243 2004.288 −38.774 

2800 892.859 2011.426 1328.608 1911.891 445.783 2062.057 −38.467 

2900 895.276 2042.801 1352.697 2001.300 446.066 2119.764 −38.180 

3000 897.477 2073.190 1376.210 2090.939 446.130 2177.488 −37.913 

3100 899.485 2102.651 1399.171 2180.789 445.908 2235.147 −37.661 

3200 901.323 2131.238 1421.603 2270.830 445.435 2292.882 −37.427 

3300 903.008 2158.999 1443.530 2361.048 444.697 2350.671 −37.207 

3400 904.558 2185.980 1464.972 2451.428 443.669 2408.409 −37.000 

3500 905.985 2212.222 1485.949 2541.956 442.354 2466.166 −36.805 

3600 907.302 2237.763 1506.479 2632.621 440.772 2524.042 −36.622 

3700 908.520 2262.639 1526.581 2723.413 438.896 2581.980 −36.450 

3800 909.649 2286.883 1546.272 2814.322 436.702 2639.920 −36.287 

3900 910.697 2310.525 1565.566 2905.340 434.227 2697.876 −36.133 

4000 911.671 2333.594 1584.480 2996.459 431.456 2756.023 −35.989 

4100 912.579 2356.117 1603.026 3087.672 428.358 2814.176 −35.852 

4200 913.425 2378.118 1621.220 3178.973 424.958 2872.401 −35.723 

4300 914.215 2399.621 1639.073 3270.355 421.242 2930.631 −35.599 

4400 914.955 2420.647 1656.598 3361.814 417.220 2989.033 −35.484 

4500 915.648 2441.217 1673.807 3453.345 412.904 3047.579 −35.375 

4600 916.298 2461.349 1690.709 3544.942 408.247 3106.232 −35.272 

4700 916.908 2481.061 1707.316 3636.603 403.264 3164.888 −35.173 

4800 917.482 2500.371 1723.638 3728.323 397.995 3223.748 −35.081 

4900 918.023 2519.295 1739.683 3820.098 392.374 3282.600 −34.992 

5000 918.532 2537.847 1755.461 3911.926 386.485 3341.737 −34.910 

463
 
3.224. Naphth[2,1-e]acephenanthrylene
 

Other names: 

Formula: 

Mass: 

Point Group: 

Dibenzo[b,l]fluoranthene 

C24H14 

302.368 g/mol 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.38 Å 

10.53 Å 

3.889 Å 

1.365 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

4.3557

5.0563

4.3691

2.9781

2.2502

2.9611

0.8051

2.2266

2.7557

1.9079

0.4993

0.1140

0.8472

-2.5828

-1.3669

-0.1731

-2.5921

-1.3830

-0.1598

-1.4271

1.0862

2.3980

3.4889

3.3608

-0.2616

0.9827

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-0.0364

-1.3051

-1.3924

-2.6333

-3.7793

-2.4734

-3.7220

-4.9172

-4.8600

-3.6101

-2.4454

4.9129

6.1511

2.0957

0.1239

1.5298

2.1814

1.4207

-0.6665

0.0032

-0.7712

-2.1366

-2.8034

-2.0893

-3.5254

-1.3739

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

4.9007

2.4333

0.2870

3.8463

2.3357

-0.1373

-2.6735

-4.7620

-5.8819

-5.7787

-3.5924

-1.4663

0.7885

-3.5433

-2.3981

2.5254

4.4975

4.2510

3.2755

1.9064

-0.2511

-2.7324

-3.8981

-2.5929

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

464
 
Table 3.224: Table of thermodynamic data as a function of temperature for Naphth[2,1­

e]acephenanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.940 416.727 416.727 ∞

100 99.505 336.308 723.343 −38.704 440.083 479.246 −250.327 

200 193.303 432.422 553.935 −24.303 427.802 523.288 −136.666 

250 248.474 481.431 534.510 −13.270 421.959 547.835 −114.462 

298.15 302.627 529.833 529.833 0.000 416.727 572.566 −100.309 

300 304.687 531.711 529.839 0.562 416.533 573.531 −99.859 

350 358.944 582.793 533.749 17.166 411.690 600.092 −89.557 

400 409.359 634.064 543.085 36.392 407.469 627.293 −81.914 

450 455.079 684.967 556.027 58.023 403.801 654.996 −76.028 

500 495.974 735.072 571.435 81.819 400.611 683.099 −71.361 

600 564.593 831.812 606.840 134.983 395.401 740.112 −64.431 

700 618.892 923.081 645.566 194.260 391.560 797.891 −59.538 

800 662.465 1008.670 685.663 258.405 388.930 856.122 −55.898 

900 697.992 1088.817 726.054 326.486 387.353 914.613 −53.082 

1000 727.355 1163.925 766.126 397.799 386.685 973.241 −50.836 

1100 751.885 1234.433 805.528 471.796 386.754 1031.907 −49.000 

1200 772.553 1300.767 844.061 548.047 387.435 1090.523 −47.468 

1300 790.093 1363.316 881.621 626.203 388.568 1149.073 −46.169 

1400 805.071 1422.431 918.159 705.980 390.037 1207.526 −45.052 

1500 817.935 1478.424 953.660 787.147 391.771 1265.866 −44.080 

1600 829.043 1531.576 988.133 869.509 393.657 1324.076 −43.226 

1700 838.683 1582.132 1021.599 952.907 395.628 1382.144 −42.467 

1800 847.088 1630.313 1054.089 1037.204 397.620 1440.152 −41.791 

1900 854.452 1676.315 1085.636 1122.289 399.605 1498.003 −41.182 

2000 860.931 1720.311 1116.278 1208.065 401.535 1555.774 −40.632 

2100 866.656 1762.457 1146.052 1294.451 403.342 1613.438 −40.131 

2200 871.734 1802.893 1174.996 1381.375 405.026 1671.022 −39.674 

2300 876.257 1841.745 1203.146 1468.779 406.581 1728.530 −39.255 

2400 880.300 1879.125 1230.538 1556.610 407.945 1785.933 −38.869 

2500 883.925 1915.136 1257.206 1644.825 409.130 1843.383 −38.515 

2600 887.187 1949.869 1283.183 1733.383 410.102 1900.686 −38.184 

2700 890.132 1983.407 1308.499 1822.252 410.866 1958.019 −37.879 

2800 892.798 2015.828 1333.185 1911.401 411.400 2015.348 −37.596 

2900 895.219 2047.201 1357.269 2000.803 411.677 2072.615 −37.331 

3000 897.423 2077.588 1380.775 2090.437 411.736 2129.899 −37.084 

3100 899.435 2107.047 1403.731 2180.282 411.508 2187.118 −36.852 

3200 901.275 2135.633 1426.158 2270.318 411.031 2244.414 −36.636 

3300 902.964 2163.393 1448.080 2360.532 410.288 2301.763 −36.433 

3400 904.515 2190.372 1469.517 2450.907 409.255 2359.062 −36.242 

3500 905.945 2216.613 1490.490 2541.431 407.936 2416.380 −36.062 

3600 907.264 2242.153 1511.016 2632.092 406.351 2473.816 −35.893 

3700 908.484 2267.028 1531.114 2722.880 404.471 2531.316 −35.735 

3800 909.615 2291.271 1550.801 2813.786 402.273 2588.817 −35.585 

3900 910.665 2314.912 1570.092 2904.800 399.795 2646.335 −35.443 

4000 911.640 2337.981 1589.002 2995.916 397.021 2704.042 −35.310 

4100 912.549 2360.503 1607.545 3087.126 393.920 2761.757 −35.184 

4200 913.397 2382.503 1625.736 3178.424 390.517 2819.544 −35.065 

4300 914.188 2404.005 1643.586 3269.804 386.798 2877.336 −34.952 

4400 914.929 2425.031 1661.108 3361.260 382.774 2935.299 −34.846 

4500 915.623 2445.600 1678.313 3452.788 378.455 2993.407 −34.746 

4600 916.274 2465.731 1695.213 3544.383 373.796 3051.621 −34.652 

4700 916.886 2485.443 1711.817 3636.041 368.810 3109.839 −34.561 

4800 917.461 2504.753 1728.137 3727.759 363.539 3168.260 −34.477 

4900 918.002 2523.676 1744.180 3819.532 357.916 3226.675 −34.396 

5000 918.512 2542.227 1759.956 3911.358 352.025 3285.373 −34.321 

465
 
3.225. Naphth[2,1-a]aceanthrylene
 

Other names: Dibenzo[a,j]fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 75519-75-4 

Point Group: Cs 

Length: 14.88 Å 

Width: 10.80 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.378 

Cartesian coordinates:

C -4.4056 -1.9106 0.0000 C 1.3571 3.4554 0.0000 H 5.5427 0.5162 0.0000

C -3.0256 -1.5603 0.0000 C 0.0214 3.7475 0.0000 H 1.8405 -2.8500 0.0000

C -2.6687 -0.1894 0.0000 C -0.9944 2.7390 0.0000 H 3.9528 2.3355 0.0000

C -3.6926 0.7987 0.0000 C 3.1199 1.6223 0.0000 H 2.1090 4.2519 0.0000

C -5.0081 0.4296 0.0000 C 3.3800 0.2432 0.0000 H -0.3049 4.7934 0.0000

C -5.3683 -0.9403 0.0000 C 2.3297 -0.7311 0.0000 H -2.0578 3.0190 0.0000

C -1.2954 0.1311 0.0000 C 1.0137 -0.2680 0.0000 H -2.3337 -3.6163 0.0000

C -0.3193 -0.8862 0.0000 C 4.7359 -0.2261 0.0000 H 0.0976 -3.0097 0.0000

C -0.6877 -2.2398 0.0000 C 5.0164 -1.5566 0.0000 H -3.3948 1.8590 0.0000

C -2.0232 -2.5651 0.0000 C 3.9666 -2.5197 0.0000 H -5.7990 1.1867 0.0000

C -0.6134 1.4321 0.0000 C 2.6663 -2.1216 0.0000 H -6.4297 -1.2093 0.0000

C 0.7931 1.1235 0.0000 H 4.2277 -3.5830 0.0000 H -4.6801 -2.9716 0.0000

C 1.8011 2.0921 0.0000 H 6.0527 -1.9102 0.0000

466
 
Table 3.225: Table of thermodynamic data as a function of temperature for Naphth[2,1­

a]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.189 449.851 449.851 ∞

100 99.887 339.044 727.700 −38.866 473.045 511.934 −267.402 

200 194.196 435.547 557.574 −24.405 460.823 555.684 −145.127 

250 249.547 484.776 538.068 −13.323 455.030 580.070 −121.196 

298.15 303.737 533.373 533.373 0.000 449.851 604.635 −105.927 

300 305.797 535.258 533.378 0.564 449.660 605.594 −105.441 

350 360.005 586.508 537.302 17.222 444.871 631.972 −94.315 

400 410.334 637.915 546.667 36.499 440.701 658.984 −86.053 

450 455.956 688.927 559.646 58.177 437.079 686.491 −79.684 

500 496.754 739.120 575.092 82.014 433.931 714.394 −74.631 

600 565.195 835.986 610.574 135.247 428.789 770.996 −67.120 

700 619.349 927.336 649.369 194.577 425.001 828.353 −61.811 

800 662.806 1012.978 689.526 258.762 422.410 886.156 −57.859 

900 698.244 1093.160 729.968 326.872 420.863 944.214 −54.800 

1000 727.539 1168.291 770.084 398.206 420.217 1002.406 −52.359 

1100 752.016 1238.815 809.524 472.220 420.301 1060.635 −50.364 

1200 772.646 1305.158 848.090 548.482 420.993 1118.813 −48.700 

1300 790.156 1367.713 885.678 626.645 422.134 1176.923 −47.288 

1400 805.113 1426.831 922.240 706.428 423.609 1234.936 −46.075 

1500 817.961 1482.828 957.763 787.598 425.346 1292.836 −45.020 

1600 829.057 1535.980 992.254 869.962 427.233 1350.606 −44.092 

1700 838.688 1586.537 1025.737 953.360 429.206 1408.234 −43.269 

1800 847.087 1634.719 1058.242 1037.658 431.198 1465.801 −42.536 

1900 854.446 1680.720 1089.802 1122.743 433.183 1523.211 −41.875 

2000 860.921 1724.715 1120.456 1208.518 435.112 1580.542 −41.279 

2100 866.644 1766.861 1150.241 1294.902 436.918 1637.765 −40.736 

2200 871.721 1807.297 1179.194 1381.825 438.600 1694.909 −40.241 

2300 876.242 1846.148 1207.353 1469.228 440.153 1751.977 −39.788 

2400 880.284 1883.527 1234.753 1557.058 441.516 1808.940 −39.370 

2500 883.909 1919.537 1261.429 1645.270 442.699 1865.949 −38.986 

2600 887.171 1954.269 1287.413 1733.827 443.670 1922.812 −38.629 

2700 890.116 1987.808 1312.736 1822.694 444.433 1979.705 −38.299 

2800 892.782 2020.228 1337.427 1911.841 444.965 2036.594 −37.992 

2900 895.203 2051.600 1361.516 2001.242 445.240 2093.421 −37.706 

3000 897.408 2081.986 1385.028 2090.875 445.297 2150.266 −37.439 

3100 899.420 2111.445 1407.988 2180.718 445.068 2207.045 −37.188 

3200 901.261 2140.030 1430.420 2270.753 444.590 2263.901 −36.954 

3300 902.949 2167.790 1452.346 2360.965 443.845 2320.810 −36.735 

3400 904.501 2194.769 1473.787 2451.338 442.811 2377.670 −36.528 

3500 905.931 2221.009 1494.763 2541.861 441.491 2434.548 −36.333 

3600 907.251 2246.549 1515.293 2632.521 439.904 2491.545 −36.151 

3700 908.472 2271.423 1535.394 2723.308 438.022 2548.605 −35.979 

3800 909.603 2295.666 1555.084 2814.212 435.824 2605.666 −35.817 

3900 910.653 2319.307 1574.377 2905.226 433.344 2662.744 −35.663 

4000 911.629 2342.375 1593.290 2996.340 430.569 2720.012 −35.519 

4100 912.538 2364.897 1611.836 3087.549 427.467 2777.288 −35.382 

4200 913.386 2386.897 1630.029 3178.846 424.062 2834.635 −35.253 

4300 914.178 2408.399 1647.882 3270.224 420.343 2891.987 −35.130 

4400 914.919 2429.424 1665.406 3361.680 416.317 2949.511 −35.014 

4500 915.613 2449.993 1682.614 3453.207 411.997 3007.180 −34.906 

4600 916.265 2470.124 1699.515 3544.801 407.338 3064.955 −34.803 

4700 916.876 2489.836 1716.122 3636.458 402.351 3122.734 −34.705 

4800 917.452 2509.146 1732.443 3728.175 397.079 3180.716 −34.613 

4900 917.993 2528.068 1748.487 3819.947 391.455 3238.691 −34.524 

5000 918.504 2546.620 1764.265 3911.773 385.563 3296.950 −34.442 

467
 
3.226. Dibenz[a,j]aceanthrylene
 

Other names: 15,16-Benzodehydrocholanthrene 

Naphtho[2,1-a]fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 203-20-3 

Point Group: Cs 

Length: 14.91 Å 

Width: 10.79 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.382 

Cartesian coordinates:

C 3.6079 -2.9699 0.0000 C 0.8375 -0.3453 0.0000 H 5.3362 -0.0183 0.0000

C 4.6832 -2.0929 0.0000 C -0.5182 -0.6336 0.0000 H 1.4364 -3.1893 0.0000

C 4.4852 -0.7067 0.0000 C -1.4440 0.4637 0.0000 H 4.2990 2.5516 0.0000

C 2.2906 -2.4974 0.0000 C -2.3359 -2.2484 0.0000 H 2.7837 4.5155 0.0000

C 2.0792 -1.1328 0.0000 C -1.0125 -1.9872 0.0000 H 0.3219 4.2742 0.0000

C 3.1906 -0.2297 0.0000 C -3.3016 -1.1774 0.0000 H -1.7491 2.6021 0.0000

C 2.6717 1.1435 0.0000 C -2.8690 0.1601 0.0000 H -2.7095 -3.2789 0.0000

C 3.2161 2.3934 0.0000 C -3.8347 1.1846 0.0000 H -0.2675 -2.7985 0.0000

C 2.3336 3.5165 0.0000 C -5.1818 0.8861 0.0000 H -3.4953 2.2317 0.0000

C 0.9693 3.3908 0.0000 C -5.6073 -0.4480 0.0000 H -5.9233 1.6916 0.0000

C 1.2425 1.0130 0.0000 C -4.6785 -1.4685 0.0000 H -6.6781 -0.6759 0.0000

C 0.3661 2.0953 0.0000 H 3.7884 -4.0499 0.0000 H -5.0059 -2.5145 0.0000

C -1.0086 1.7869 0.0000 H 5.7048 -2.4872 0.0000

468
 
Table 3.226: Table of thermodynamic data as a function of temperature for Dibenz[a,j]aceanthrylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.323 433.602 433.602 ∞

100 100.678 341.454 730.694 −38.924 456.738 495.386 −258.758 

200 194.400 438.314 560.393 −24.416 444.564 538.872 −140.736 

250 249.634 487.575 540.881 −13.327 438.777 563.118 −117.655 

298.15 303.811 536.184 536.184 0.000 433.602 587.547 −102.934 

300 305.871 538.070 536.190 0.564 433.411 588.501 −102.465 

350 360.108 589.333 540.114 17.227 428.626 614.739 −91.743 

400 410.473 640.756 549.482 36.510 424.462 641.609 −83.784 

450 456.123 691.787 562.465 58.195 420.849 668.974 −77.651 

500 496.939 741.998 577.916 82.041 417.709 696.733 −72.786 

600 565.395 838.899 613.410 135.294 412.587 753.046 −65.557 

700 619.547 930.281 652.218 194.644 408.819 810.110 −60.450 

800 662.998 1015.948 692.389 258.848 406.247 867.617 −56.648 

900 698.426 1096.152 732.844 326.977 404.719 925.377 −53.706 

1000 727.710 1171.302 772.973 398.329 404.090 983.269 −51.360 

1100 752.178 1241.841 812.424 472.359 404.191 1041.196 −49.441 

1200 772.796 1308.198 851.002 548.636 404.899 1099.070 −47.840 

1300 790.297 1370.765 888.600 626.814 406.054 1156.876 −46.483 

1400 805.244 1429.893 925.172 706.611 407.542 1214.583 −45.316 

1500 818.083 1485.898 960.703 787.793 409.293 1272.176 −44.300 

1600 829.170 1539.059 995.203 870.169 411.192 1329.638 −43.407 

1700 838.793 1589.622 1028.694 953.578 413.175 1386.958 −42.615 

1800 847.184 1637.809 1061.206 1037.886 415.177 1444.217 −41.909 

1900 854.536 1683.815 1092.773 1122.980 417.171 1501.318 −41.273 

2000 861.006 1727.815 1123.433 1208.764 419.109 1558.338 −40.699 

2100 866.723 1769.965 1153.224 1295.156 420.923 1615.252 −40.176 

2200 871.794 1810.405 1182.183 1382.087 422.613 1672.084 −39.700 

2300 876.311 1849.259 1210.347 1469.497 424.174 1728.842 −39.262 

2400 880.348 1886.641 1237.752 1557.334 425.543 1785.493 −38.859 

2500 883.969 1922.654 1264.432 1645.553 426.732 1842.191 −38.490 

2600 887.228 1957.388 1290.421 1734.115 427.709 1898.742 −38.145 

2700 890.169 1990.928 1315.748 1822.988 428.477 1955.324 −37.827 

2800 892.833 2023.351 1340.444 1912.140 429.015 2011.900 −37.532 

2900 895.251 2054.724 1364.536 2001.546 429.295 2068.415 −37.255 

3000 897.452 2085.112 1388.051 2091.183 429.357 2124.947 −36.998 

3100 899.462 2114.573 1411.015 2181.030 429.132 2181.414 −36.756 

3200 901.301 2143.159 1433.450 2271.070 428.657 2237.956 −36.530 

3300 902.987 2170.920 1455.379 2361.285 427.917 2294.553 −36.319 

3400 904.537 2197.900 1476.823 2451.662 426.886 2351.099 −36.120 

3500 905.965 2224.141 1497.802 2542.189 425.569 2407.664 −35.932 

3600 907.284 2249.682 1518.334 2632.852 423.986 2464.348 −35.756 

3700 908.503 2274.557 1538.438 2723.642 422.108 2521.095 −35.591 

3800 909.632 2298.801 1558.130 2814.549 419.912 2577.843 −35.434 

3900 910.681 2322.442 1577.426 2905.566 417.435 2634.607 −35.286 

4000 911.656 2345.511 1596.340 2996.683 414.663 2691.562 −35.147 

4100 912.564 2368.034 1614.889 3087.895 411.563 2748.524 −35.016 

4200 913.410 2390.035 1633.084 3179.194 408.162 2805.557 −34.891 

4300 914.202 2411.537 1650.938 3270.575 404.445 2862.596 −34.773 

4400 914.942 2432.563 1668.464 3362.032 400.421 2919.806 −34.662 

4500 915.635 2453.132 1685.674 3453.562 396.103 2977.161 −34.557 

4600 916.285 2473.264 1702.577 3545.158 391.446 3034.621 −34.458 

4700 916.896 2492.976 1719.185 3636.817 386.461 3092.086 −34.364 

4800 917.471 2512.286 1735.508 3728.536 381.191 3149.754 −34.276 

4900 918.012 2531.209 1751.554 3820.310 375.569 3207.416 −34.191 

5000 918.522 2549.761 1767.333 3912.137 369.679 3265.361 −34.112 

469
 
3.227. Indeno[1,2,3-hi]chrysene
 

Other names: Naphtho[1,2-b]fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 111189-32-3 

Point Group: Cs 

Length: 14.93 Å 

Width: 10.66 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.401 

Cartesian coordinates:

C 5.1462 1.5580 0.0000 C 0.1309 -1.7470 0.0000 H 2.1748 3.2522 0.0000

C 4.2566 2.6225 0.0000 C 0.4710 -3.1238 0.0000 H 5.3956 -0.6031 0.0000

C 2.8724 2.4089 0.0000 C 1.7936 -3.5103 0.0000 H -0.3819 2.1919 0.0000

C 4.6901 0.2337 0.0000 C 2.8636 -2.5787 0.0000 H -4.4666 -2.1683 0.0000

C 3.3287 0.0102 0.0000 C 2.5597 -1.2418 0.0000 H -2.1472 -3.1136 0.0000

C 2.4105 1.1089 0.0000 C -3.7886 -0.0976 0.0000 H -0.3476 -3.8574 0.0000

C 1.0420 0.5746 0.0000 C -2.6789 0.7694 0.0000 H 2.0401 -4.5777 0.0000

C -0.2082 1.1055 0.0000 C -2.9095 2.1673 0.0000 H 3.8998 -2.9307 0.0000

C -1.1896 -1.1729 0.0000 C -4.1864 2.6697 0.0000 H -2.0402 2.8422 0.0000

C -1.3453 0.2214 0.0000 C -5.2930 1.7981 0.0000 H -4.3556 3.7514 0.0000

C -3.5881 -1.5130 0.0000 C -5.0990 0.4395 0.0000 H -6.3052 2.2153 0.0000

C -2.3311 -2.0286 0.0000 H 6.2239 1.7519 0.0000 H -5.9540 -0.2462 0.0000

C 1.1888 -0.8551 0.0000 H 4.6389 3.6487 0.0000

470
 
Table 3.227: Table of thermodynamic data as a function of temperature for Indeno[1,2,3-hi]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.168 412.626 412.626 ∞

100 100.605 338.786 727.165 −38.838 435.848 474.764 −247.986 

200 193.904 435.478 557.261 −24.357 423.648 518.523 −135.421 

250 249.018 484.613 537.796 −13.296 417.833 542.913 −113.433 

298.15 303.157 533.109 533.109 0.000 412.626 567.489 −99.420 

300 305.217 534.991 533.115 0.563 412.434 568.448 −98.974 

350 359.463 586.154 537.032 17.193 407.617 594.842 −88.774 

400 409.859 637.493 546.382 36.444 403.422 621.874 −81.207 

450 455.552 688.453 559.342 58.100 399.778 649.404 −75.379 

500 496.414 738.607 574.769 81.919 396.611 677.331 −70.759 

600 564.964 835.421 610.215 135.124 391.441 733.987 −63.898 

700 619.201 926.742 648.978 194.435 387.634 791.403 −59.054 

800 662.723 1012.368 689.109 258.608 385.032 849.265 −55.450 

900 698.209 1092.543 729.529 326.712 383.479 907.385 −52.662 

1000 727.540 1167.672 769.627 398.045 382.831 965.639 −50.439 

1100 752.044 1238.197 809.052 472.060 382.917 1023.930 −48.621 

1200 772.691 1304.544 847.606 548.325 383.613 1082.169 −47.105 

1300 790.213 1367.103 885.185 626.494 384.758 1140.340 −45.818 

1400 805.177 1426.226 921.738 706.283 386.239 1198.414 −44.712 

1500 818.030 1482.227 957.254 787.459 387.984 1256.374 −43.750 

1600 829.127 1535.384 991.740 869.830 389.878 1314.204 −42.903 

1700 838.758 1585.945 1025.218 953.236 391.857 1371.891 −42.152 

1800 847.156 1634.131 1057.719 1037.541 393.856 1429.518 −41.483 

1900 854.514 1680.135 1089.276 1122.632 395.848 1486.987 −40.879 

2000 860.987 1724.134 1119.927 1208.414 397.784 1544.375 −40.334 

2100 866.707 1766.283 1149.710 1294.805 399.596 1601.657 −39.838 

2200 871.782 1806.722 1178.661 1381.734 401.285 1658.857 −39.385 

2300 876.301 1845.576 1206.818 1469.143 402.844 1715.983 −38.970 

2400 880.340 1882.958 1234.217 1556.978 404.213 1773.003 −38.588 

2500 883.962 1918.970 1260.891 1645.197 405.401 1830.069 −38.236 

2600 887.222 1953.704 1286.874 1733.759 406.377 1886.989 −37.909 

2700 890.164 1987.244 1312.196 1822.630 407.145 1943.939 −37.607 

2800 892.828 2019.666 1336.887 1911.782 407.682 2000.884 −37.326 

2900 895.247 2051.040 1360.975 2001.188 407.961 2057.767 −37.064 

3000 897.449 2081.428 1384.486 2090.825 408.023 2114.667 −36.819 

3100 899.459 2110.888 1407.446 2180.671 407.798 2171.502 −36.589 

3200 901.299 2139.474 1429.877 2270.711 407.323 2228.414 −36.374 

3300 902.986 2167.235 1451.803 2360.926 406.583 2285.379 −36.174 

3400 904.536 2194.215 1473.243 2451.303 405.552 2342.294 −35.984 

3500 905.964 2220.456 1494.219 2541.829 404.235 2399.227 −35.806 

3600 907.283 2245.997 1514.749 2632.493 402.651 2456.279 −35.639 

3700 908.502 2270.872 1534.850 2723.283 400.773 2513.395 −35.482 

3800 909.632 2295.115 1554.539 2814.190 398.577 2570.511 −35.333 

3900 910.680 2318.757 1573.833 2905.206 396.101 2627.644 −35.193 

4000 911.655 2341.826 1592.745 2996.324 393.328 2684.967 −35.061 

4100 912.563 2364.349 1611.291 3087.535 390.228 2742.297 −34.937 

4200 913.410 2386.349 1629.484 3178.834 386.827 2799.699 −34.819 

4300 914.202 2407.852 1647.337 3270.215 383.110 2857.107 −34.706 

4400 914.942 2428.877 1664.861 3361.673 379.086 2914.685 −34.601 

4500 915.635 2449.447 1682.068 3453.202 374.768 2972.408 −34.502 

4600 916.286 2469.579 1698.970 3544.798 370.111 3030.238 −34.409 

4700 916.897 2489.291 1715.577 3636.458 365.126 3088.071 −34.319 

4800 917.471 2508.601 1731.897 3728.176 359.856 3146.108 −34.236 

4900 918.012 2527.524 1747.942 3819.951 354.234 3204.138 −34.156 

5000 918.522 2546.076 1763.720 3911.778 348.344 3262.451 −34.082 

471
 
3.228. Naphtho[2,1-b]fluoranthene
 

Other names: Dibenz[e,l]acephenanthrylene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 40563-35-7 

Point Group: C1 

Length: 15.48 Å 

Width: 9.880 Å 

Breadth: 4.613 Å 

L/B Ratio: 1.567 

Cartesian coordinates:

C 3.3023 -1.3209 0.4374 C 0.3229 -0.8805 -0.1126 H -3.5185 2.9231 0.2233

C 2.7454 -0.0696 0.0725 C -2.1278 -1.3523 -0.0714 H -4.9877 -1.8772 0.0239

C 3.6447 1.0017 -0.1173 C -3.3231 -0.5058 0.0298 H -0.7816 2.9372 -0.0390

C 5.0431 0.7839 -0.0737 C -2.9054 0.8596 0.0876 H 1.5028 -2.6888 -0.4582

C 5.5455 -0.4587 0.2176 C -3.8342 1.8760 0.1804 H -0.4014 -4.2098 -0.4972

C 4.6601 -1.5135 0.5035 C -5.1912 1.5324 0.2188 H -2.7459 -3.4120 -0.2397

C 3.1526 2.3289 -0.3060 C -5.5970 0.2065 0.1641 H 1.4365 3.5959 -0.3320

C 1.8200 2.5720 -0.2468 C -4.6634 -0.8327 0.0679 H 3.8706 3.1415 -0.4652

C 0.8815 1.5020 -0.1017 C -1.9171 -2.6982 -0.2124 H 5.7177 1.6257 -0.2683

C 1.3236 0.1670 -0.0460 C -0.5796 -3.1392 -0.3469 H 6.6257 -0.6331 0.2480

C -0.5065 1.8762 -0.0375 C 0.4954 -2.2782 -0.3098 H 5.0644 -2.4905 0.7885

C -1.4398 0.8961 0.0269 H -6.6645 -0.0354 0.1963 H 2.6402 -2.1554 0.7031

C -1.0047 -0.4728 -0.0391 H -5.9416 2.3264 0.2936

472
 
Table 3.228: Table of thermodynamic data as a function of temperature for Naphtho[2,1­

b]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.774 433.125 433.125 ∞

100 98.740 334.373 720.489 −38.612 456.574 495.930 −259.042 

200 192.834 430.021 551.402 −24.276 444.227 540.193 −141.081 

250 248.212 478.948 531.994 −13.262 438.366 564.863 −118.019 

298.15 302.537 527.319 527.319 0.000 433.125 589.714 −103.313 

300 304.604 529.197 527.325 0.562 432.932 590.684 −102.845 

350 358.998 580.277 531.235 17.165 428.088 617.370 −92.136 

400 409.511 631.562 540.571 36.396 423.873 644.698 −84.187 

450 455.293 682.486 553.516 58.037 420.214 672.524 −78.063 

500 496.222 732.616 568.928 81.844 417.036 700.751 −73.205 

600 564.856 829.404 604.346 135.035 411.851 758.008 −65.989 

700 619.135 920.712 643.087 194.337 408.036 816.025 −60.891 

800 662.675 1006.331 683.200 258.505 405.428 874.492 −57.097 

900 698.169 1086.500 723.606 326.605 403.871 933.215 −54.161 

1000 727.502 1161.625 763.692 397.934 403.219 992.074 −51.820 

1100 752.007 1232.147 803.106 471.945 403.302 1050.969 −49.905 

1200 772.654 1298.491 841.651 548.207 403.993 1109.813 −48.308 

1300 790.176 1361.047 879.222 626.372 405.135 1168.591 −46.954 

1400 805.141 1420.167 915.769 706.157 406.612 1227.270 −45.789 

1500 817.994 1476.165 951.279 787.330 408.353 1285.836 −44.776 

1600 829.093 1529.320 985.759 869.697 410.244 1344.272 −43.885 

1700 838.725 1579.879 1019.233 953.100 412.220 1402.566 −43.095 

1800 847.124 1628.063 1051.729 1037.401 414.216 1460.799 −42.390 

1900 854.483 1674.066 1083.282 1122.490 416.204 1518.875 −41.756 

2000 860.958 1718.063 1113.929 1208.269 418.137 1576.870 −41.183 

2100 866.679 1760.211 1143.708 1294.656 419.947 1634.759 −40.662 

2200 871.755 1800.648 1172.656 1381.583 421.632 1692.567 −40.186 

2300 876.276 1839.501 1200.810 1468.989 423.189 1750.301 −39.750 

2400 880.316 1876.882 1228.206 1556.822 424.555 1807.928 −39.348 

2500 883.940 1912.893 1254.878 1645.038 425.741 1865.602 −38.979 

2600 887.200 1947.626 1280.858 1733.598 426.715 1923.129 −38.635 

2700 890.144 1981.166 1306.178 1822.468 427.481 1980.687 −38.318 

2800 892.809 2013.587 1330.866 1911.617 428.016 2038.240 −38.023 

2900 895.229 2044.960 1354.952 2001.021 428.294 2095.731 −37.747 

3000 897.432 2075.347 1378.462 2090.656 428.353 2153.239 −37.490 

3100 899.443 2104.807 1401.420 2180.501 428.127 2210.682 −37.249 

3200 901.283 2133.393 1423.849 2270.539 427.650 2268.202 −37.024 

3300 902.970 2161.153 1445.773 2360.753 426.908 2325.775 −36.813 

3400 904.522 2188.132 1467.212 2451.128 425.876 2383.298 −36.614 

3500 905.951 2214.373 1488.187 2541.653 424.557 2440.840 −36.427 

3600 907.270 2239.913 1508.715 2632.315 422.972 2498.500 −36.252 

3700 908.490 2264.789 1528.815 2723.104 421.093 2556.224 −36.087 

3800 909.620 2289.032 1548.503 2814.010 418.896 2613.949 −35.930 

3900 910.669 2312.673 1567.795 2905.025 416.418 2671.691 −35.783 

4000 911.644 2335.742 1586.706 2996.141 413.645 2729.622 −35.644 

4100 912.553 2358.264 1605.251 3087.352 410.544 2787.561 −35.513 

4200 913.400 2380.264 1623.443 3178.650 407.141 2845.571 −35.389 

4300 914.192 2401.767 1641.295 3270.030 403.423 2903.587 −35.271 

4400 914.932 2422.792 1658.818 3361.486 399.399 2961.774 −35.160 

4500 915.626 2443.361 1676.024 3453.015 395.080 3020.106 −35.056 

4600 916.277 2463.493 1692.925 3544.610 390.422 3078.544 −34.957 

4700 916.888 2483.205 1709.531 3636.269 385.436 3136.986 −34.863 

4800 917.463 2502.515 1725.851 3727.987 380.165 3195.631 −34.775 

4900 918.004 2521.438 1741.895 3819.760 374.543 3254.269 −34.690 

5000 918.515 2539.989 1757.672 3911.586 368.652 3313.192 −34.612 

473
 
3.229. Naphth[2,3-e]acephenanthrylene
 

Other names: Dibenzo[b,k]fluoranthene 

Dibenzo-2,3,11,12-fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 205-97-0 

Point Group: Cs 

Length: 16.10 Å 

Width: 10.22 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.575 

Cartesian coordinates:

C 5.9807 0.3746 0.0000 C -2.8253 1.2787 0.0000 H 4.0066 3.1594 0.0000

C 5.6168 1.7379 0.0000 C -3.7788 2.3193 0.0000 H 5.2932 -1.6603 0.0000

C 4.2950 2.1021 0.0000 C -5.1271 2.0370 0.0000 H 1.6272 2.5539 0.0000

C 5.0163 -0.5999 0.0000 C -5.5731 0.7062 0.0000 H 2.9279 -2.3213 0.0000

C 3.6421 -0.2501 0.0000 C -4.6627 -0.3272 0.0000 H -1.1136 2.6601 0.0000

C 3.2780 1.1141 0.0000 C -0.9812 -0.7667 0.0000 H -3.4335 3.3597 0.0000

C 1.8994 1.4926 0.0000 C -2.3149 -1.1372 0.0000 H -5.8602 2.8503 0.0000

C 2.6356 -1.2654 0.0000 C -2.5827 -2.5260 0.0000 H -6.6476 0.4962 0.0000

C 1.3279 -0.8894 0.0000 C -1.5420 -3.4337 0.0000 H -4.9904 -1.3763 0.0000

C 0.9528 0.5150 0.0000 C -0.1848 -3.0355 0.0000 H -3.6299 -2.8570 0.0000

C -0.5129 0.5986 0.0000 C 0.0978 -1.6909 0.0000 H -1.7672 -4.5058 0.0000

C -1.4166 1.6073 0.0000 H 7.0420 0.1054 0.0000 H 0.6117 -3.7861 0.0000

C -3.2800 -0.0604 0.0000 H 6.4027 2.5002 0.0000

474
 
Table 3.229: Table of thermodynamic data as a function of temperature for Naphth[2,3­

e]acephenanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.905 404.006 404.006 ∞

100 99.126 335.906 722.930 −38.702 427.364 466.567 −243.704 

200 193.296 431.855 553.471 −24.323 415.061 510.660 −133.368 

250 248.698 480.888 534.028 −13.285 409.223 535.235 −111.829 

298.15 303.013 529.344 529.344 0.000 404.006 559.991 −98.106 

300 305.078 531.225 529.350 0.562 403.814 560.958 −97.669 

350 359.419 582.375 533.266 17.188 398.992 587.540 −87.684 

400 409.857 633.711 542.614 36.439 394.796 614.761 −80.278 

450 455.566 684.672 555.573 58.095 391.153 642.480 −74.576 

500 496.434 734.827 570.999 81.914 387.987 670.596 −70.055 

600 564.992 831.646 606.443 135.122 382.819 727.630 −63.345 

700 619.248 922.973 645.206 194.437 379.016 785.423 −58.608 

800 662.794 1008.607 685.338 258.615 376.420 843.662 −55.084 

900 698.304 1088.791 725.760 326.728 374.875 902.157 −52.359 

1000 727.654 1163.932 765.860 398.071 374.238 960.786 −50.185 

1100 752.171 1234.469 805.288 472.098 374.336 1019.450 −48.409 

1200 772.827 1300.827 843.846 548.377 375.044 1078.061 −46.926 

1300 790.353 1363.397 881.428 626.560 376.204 1136.604 −45.668 

1400 805.318 1422.530 917.985 706.363 377.699 1195.048 −44.587 

1500 818.169 1478.541 953.505 787.553 379.457 1253.377 −43.646 

1600 829.263 1531.707 987.996 869.938 381.365 1311.575 −42.818 

1700 838.889 1582.276 1021.478 953.357 383.358 1369.630 −42.083 

1800 847.282 1630.469 1053.983 1037.675 385.370 1427.623 −41.428 

1900 854.634 1676.480 1085.544 1122.778 387.374 1485.457 −40.837 

2000 861.102 1720.485 1116.199 1208.572 389.321 1543.211 −40.304 

2100 866.816 1762.639 1145.985 1294.974 391.145 1600.857 −39.818 

2200 871.885 1803.083 1174.940 1381.914 392.844 1658.422 −39.375 

2300 876.399 1841.941 1203.101 1469.332 394.413 1715.912 −38.969 

2400 880.432 1879.327 1230.503 1557.177 395.792 1773.295 −38.594 

2500 884.050 1915.343 1257.181 1645.405 396.989 1830.724 −38.250 

2600 887.305 1950.081 1283.167 1733.975 397.974 1888.006 −37.930 

2700 890.243 1983.624 1308.492 1822.855 398.749 1945.318 −37.634 

2800 892.903 2016.049 1333.186 1912.015 399.294 2002.625 −37.359 

2900 895.318 2047.425 1357.277 2001.428 399.581 2059.870 −37.101 

3000 897.517 2077.815 1380.791 2091.071 399.649 2117.131 −36.862 

3100 899.524 2107.278 1403.754 2180.925 399.431 2174.328 −36.636 

3200 901.360 2135.866 1426.188 2270.970 398.962 2231.600 −36.426 

3300 903.044 2163.628 1448.116 2361.192 398.228 2288.926 −36.230 

3400 904.591 2190.610 1469.559 2451.574 397.203 2346.201 −36.044 

3500 906.017 2216.853 1490.537 2542.106 395.891 2403.495 −35.869 

3600 907.333 2242.395 1511.069 2632.774 394.312 2460.908 −35.706 

3700 908.550 2267.272 1531.172 2723.569 392.439 2518.383 −35.552 

3800 909.678 2291.516 1550.863 2814.481 390.248 2575.860 −35.407 

3900 910.724 2315.159 1570.159 2905.502 387.776 2633.352 −35.269 

4000 911.697 2338.229 1589.073 2996.624 385.008 2691.035 −35.141 

4100 912.604 2360.753 1607.621 3087.839 381.912 2748.725 −35.018 

4200 913.449 2382.754 1625.816 3179.142 378.515 2806.487 −34.903 

4300 914.239 2404.258 1643.670 3270.527 374.801 2864.253 −34.793 

4400 914.977 2425.284 1661.196 3361.988 370.782 2922.191 −34.690 

4500 915.669 2445.854 1678.405 3453.521 366.467 2980.274 −34.593 

4600 916.318 2465.987 1695.308 3545.121 361.813 3038.462 −34.502 

4700 916.928 2485.700 1711.916 3636.783 356.832 3096.655 −34.415 

4800 917.501 2505.010 1728.238 3728.505 351.564 3155.051 −34.333 

4900 918.041 2523.934 1744.285 3820.283 345.946 3213.440 −34.255 

5000 918.550 2542.486 1760.064 3912.112 340.059 3272.112 −34.183 

475
 
3.230. Naphtho[2,3-j]fluoranthene
 

Other names: Acenaphth[1,2-a]anthracene 

Naphtho(2'

,3':7,8)fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 205-83-4 

Point Group: Cs 

Length: 15.35 Å 

Width: 9.843 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.560 

Cartesian coordinates:

C -0.5276 0.2752 0.0000 C -0.7105 2.7201 0.0000 H 5.5667 1.7393 0.0000

C -1.3052 1.4392 0.0000 C -1.4206 -0.8933 0.0000 H 3.4865 -2.8079 0.0000

C 5.3035 -1.6739 0.0000 C -3.7114 -2.5390 0.0000 H 3.3367 2.7612 0.0000

C 5.8966 -0.3768 0.0000 C -2.4400 -3.0632 0.0000 H 1.2421 -1.7870 0.0000

C 5.1199 0.7386 0.0000 C -1.2708 -2.2533 0.0000 H 1.1406 3.7945 0.0000

C 3.9518 -1.8158 0.0000 C -3.9016 -1.1285 0.0000 H -1.3487 3.6096 0.0000

C 3.0982 -0.6632 0.0000 C -2.7466 -0.3593 0.0000 H -4.5888 -3.1944 0.0000

C 3.6897 0.6310 0.0000 C -2.7279 1.0699 0.0000 H -2.3071 -4.1508 0.0000

C 2.8776 1.7647 0.0000 C -3.9221 1.7357 0.0000 H -0.2703 -2.7094 0.0000

C 1.7100 -0.7886 0.0000 C -5.1208 0.9675 0.0000 H -3.9723 2.8290 0.0000

C 0.8929 0.3473 0.0000 C -5.1291 -0.4072 0.0000 H -6.0731 1.5096 0.0000

C 1.4825 1.6462 0.0000 H 5.9597 -2.5503 0.0000 H -6.0726 -0.9632 0.0000

C 0.6522 2.8131 0.0000 H 6.9888 -0.3000 0.0000

476
 
Table 3.230: Table of thermodynamic data as a function of temperature for Naphtho[2,3­

j]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.969 443.073 443.073 ∞

100 98.853 339.026 725.913 −38.689 466.444 505.335 −263.955 

200 193.284 434.802 556.465 −24.333 454.118 549.128 −143.415 

250 248.817 483.848 537.012 −13.291 448.284 573.556 −119.835 

298.15 303.134 532.327 532.327 0.000 443.073 598.168 −104.794 

300 305.197 534.209 532.333 0.563 442.881 599.129 −104.316 

350 359.489 585.373 536.250 17.193 438.064 625.563 −93.358 

400 409.874 636.715 545.600 36.446 433.870 652.633 −85.223 

450 455.542 687.676 558.561 58.102 430.227 680.202 −78.954 

500 496.381 737.827 573.988 81.919 427.058 708.168 −73.980 

600 564.911 834.633 609.433 135.120 421.884 764.902 −66.589 

700 619.154 925.946 648.195 194.426 418.072 822.397 −61.367 

800 662.693 1011.568 688.324 258.595 415.466 880.340 −57.479 

900 698.199 1091.740 728.743 326.698 413.911 938.539 −54.470 

1000 727.547 1166.869 768.839 398.030 413.263 996.874 −52.070 

1100 752.065 1237.396 808.263 472.046 413.350 1055.245 −50.108 

1200 772.723 1303.745 846.816 548.315 414.049 1113.564 −48.471 

1300 790.252 1366.306 884.394 626.487 415.198 1171.815 −47.083 

1400 805.221 1425.433 920.947 706.280 416.683 1229.969 −45.890 

1500 818.076 1481.436 956.463 787.461 418.432 1288.008 −44.851 

1600 829.174 1534.597 990.949 869.836 420.330 1345.916 −43.939 

1700 838.805 1585.161 1024.428 953.247 422.315 1403.682 −43.129 

1800 847.203 1633.349 1056.929 1037.556 424.318 1461.387 −42.407 

1900 854.559 1679.356 1088.486 1122.653 426.315 1518.934 −41.758 

2000 861.031 1723.357 1119.138 1208.439 428.255 1576.400 −41.171 

2100 866.750 1765.508 1148.921 1294.834 430.072 1633.759 −40.637 

2200 871.823 1805.949 1177.873 1381.767 431.764 1691.038 −40.150 

2300 876.340 1844.805 1206.031 1469.180 433.328 1748.241 −39.703 

2400 880.377 1882.188 1233.430 1557.019 434.700 1805.338 −39.291 

2500 883.998 1918.202 1260.105 1645.241 435.892 1862.481 −38.914 

2600 887.256 1952.937 1286.088 1733.807 436.872 1919.477 −38.562 

2700 890.197 1986.479 1311.411 1822.682 437.643 1976.503 −38.237 

2800 892.860 2018.902 1336.103 1911.837 438.183 2033.525 −37.935 

2900 895.277 2050.276 1360.192 2001.246 438.466 2090.484 −37.653 

3000 897.478 2080.665 1383.704 2090.885 438.530 2147.461 −37.390 

3100 899.486 2110.127 1406.664 2180.735 438.308 2204.372 −37.143 

3200 901.324 2138.714 1429.096 2270.777 437.836 2261.360 −36.912 

3300 903.010 2166.475 1451.022 2360.995 437.098 2318.401 −36.696 

3400 904.560 2193.456 1472.464 2451.374 436.069 2375.392 −36.493 

3500 905.987 2219.698 1493.440 2541.903 434.755 2432.401 −36.301 

3600 907.304 2245.239 1513.970 2632.568 433.173 2489.529 −36.121 

3700 908.523 2270.115 1534.072 2723.360 431.297 2546.720 −35.953 

3800 909.651 2294.359 1553.762 2814.270 429.103 2603.912 −35.793 

3900 910.699 2318.001 1573.056 2905.288 426.629 2661.121 −35.641 

4000 911.673 2341.071 1591.969 2996.407 423.858 2718.520 −35.499 

4100 912.581 2363.593 1610.515 3087.620 420.760 2775.925 −35.365 

4200 913.427 2385.595 1628.709 3178.921 417.360 2833.403 −35.238 

4300 914.217 2407.097 1646.562 3270.304 413.645 2890.886 −35.117 

4400 914.957 2428.123 1664.086 3361.763 409.623 2948.540 −35.003 

4500 915.650 2448.693 1681.294 3453.294 405.306 3006.338 −34.896 

4600 916.300 2468.825 1698.197 3544.891 400.650 3064.243 −34.795 

4700 916.910 2488.538 1714.803 3636.552 395.667 3122.152 −34.698 

4800 917.484 2507.848 1731.125 3728.272 390.398 3180.263 −34.608 

4900 918.025 2526.772 1747.170 3820.048 384.778 3238.369 −34.521 

5000 918.534 2545.323 1762.948 3911.876 378.889 3296.758 −34.440 

477
 
3.231. Naphth[1,2-e]acephenanthrylene
 

Other names: Dibenzo[b,j]fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 5385-22-8 

Point Group: Cs 

Length: 15.78 Å 

Width: 9.910 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.592 

Cartesian coordinates:

C 5.5811 -0.0260 0.0000 C -0.4792 -1.1257 0.0000 H 4.0657 3.0267 0.0000

C 5.4336 1.3694 0.0000 C -1.4914 -0.0586 0.0000 H 4.5655 -1.9331 0.0000

C 4.1779 1.9362 0.0000 C -0.8350 1.1876 0.0000 H 1.6519 2.8482 0.0000

C 4.4687 -0.8386 0.0000 C -1.5556 2.3897 0.0000 H -1.4513 -3.0484 0.0000

C 3.1762 -0.2801 0.0000 C -2.9301 2.3363 0.0000 H 0.7171 -4.2849 0.0000

C 3.0222 1.1263 0.0000 C -2.9004 -0.1256 0.0000 H 2.8980 -3.0945 0.0000

C 1.7186 1.7546 0.0000 C -3.6183 1.0958 0.0000 H -1.0212 3.3453 0.0000

C 2.0001 -1.1223 0.0000 C -5.0420 1.0560 0.0000 H -3.5167 3.2623 0.0000

C -0.4983 -2.5005 0.0000 C -5.7034 -0.1399 0.0000 H -5.5954 2.0021 0.0000

C 0.7357 -3.1895 0.0000 C -4.9827 -1.3596 0.0000 H -6.7978 -0.1710 0.0000

C 1.9530 -2.5357 0.0000 C -3.6165 -1.3554 0.0000 H -5.5369 -2.3038 0.0000

C 0.7811 -0.4681 0.0000 H 6.5847 -0.4636 0.0000 H -3.0413 -2.2944 0.0000

C 0.6177 0.9664 0.0000 H 6.3250 2.0053 0.0000

478
 
Table 3.231: Table of thermodynamic data as a function of temperature for Naphth[1,2­

e]acephenanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.033 416.251 416.251 ∞

100 99.787 337.200 724.776 −38.758 439.553 478.627 −250.004 

200 193.564 433.475 555.143 −24.334 427.295 522.571 −136.479 

250 248.794 482.548 535.693 −13.286 421.466 547.063 −114.300 

298.15 302.982 531.010 531.010 0.000 416.251 571.739 −100.164 

300 305.044 532.891 531.016 0.562 416.058 572.702 −99.714 

350 359.312 584.029 534.931 17.184 411.233 599.202 −89.424 

400 409.723 635.349 544.277 36.429 407.030 626.341 −81.790 

450 455.429 686.294 557.232 58.078 403.381 653.978 −75.910 

500 496.304 736.435 572.653 81.891 400.208 682.014 −71.248 

600 564.876 833.231 608.088 135.086 395.028 738.888 −64.325 

700 619.131 924.540 646.841 194.389 391.213 796.523 −59.436 

800 662.666 1010.158 686.963 258.556 388.605 854.606 −55.799 

900 698.162 1090.327 727.376 326.655 387.046 912.947 −52.985 

1000 727.500 1165.451 767.468 397.984 386.394 971.423 −50.741 

1100 752.009 1235.973 806.887 471.995 386.477 1029.936 −48.907 

1200 772.660 1302.317 845.436 548.257 387.169 1088.397 −47.376 

1300 790.186 1364.874 883.010 626.423 388.312 1146.792 −46.078 

1400 805.153 1423.995 919.560 706.209 389.790 1205.089 −44.961 

1500 818.008 1479.994 955.072 787.383 391.532 1263.272 −43.990 

1600 829.107 1533.150 989.555 869.752 393.424 1321.325 −43.136 

1700 838.740 1583.710 1023.030 953.156 395.401 1379.236 −42.378 

1800 847.140 1631.894 1055.528 1037.459 397.399 1437.086 −41.702 

1900 854.498 1677.898 1087.083 1122.549 399.389 1494.779 −41.093 

2000 860.973 1721.896 1117.732 1208.329 401.323 1552.391 −40.543 

2100 866.694 1764.044 1147.512 1294.719 403.134 1609.896 −40.043 

2200 871.770 1804.483 1176.461 1381.647 404.821 1667.321 −39.586 

2300 876.289 1843.336 1204.617 1469.054 406.380 1724.671 −39.168 

2400 880.329 1880.717 1232.014 1556.889 407.747 1781.914 −38.782 

2500 883.953 1916.729 1258.687 1645.106 408.935 1839.205 −38.427 

2600 887.213 1951.463 1284.668 1733.667 409.910 1896.348 −38.097 

2700 890.156 1985.003 1309.989 1822.538 410.677 1953.522 −37.792 

2800 892.821 2017.424 1334.678 1911.689 411.213 2010.692 −37.509 

2900 895.240 2048.798 1358.765 2001.094 411.492 2067.799 −37.244 

3000 897.442 2079.185 1382.275 2090.730 411.552 2124.924 −36.997 

3100 899.453 2108.646 1405.234 2180.576 411.327 2181.983 −36.765 

3200 901.292 2137.231 1427.664 2270.615 410.851 2239.119 −36.549 

3300 902.980 2164.992 1449.589 2360.829 410.110 2296.308 −36.347 

3400 904.530 2191.972 1471.029 2451.206 409.079 2353.447 −36.156 

3500 905.959 2218.213 1492.004 2541.731 407.761 2410.605 −35.976 

3600 907.278 2243.753 1512.533 2632.394 406.177 2467.881 −35.807 

3700 908.497 2268.629 1532.633 2723.184 404.298 2525.221 −35.649 

3800 909.627 2292.872 1552.322 2814.091 402.102 2582.562 −35.499 

3900 910.676 2316.514 1571.615 2905.106 399.625 2639.919 −35.357 

4000 911.651 2339.582 1590.527 2996.223 396.852 2697.467 −35.225 

4100 912.559 2362.105 1609.072 3087.434 393.752 2755.021 −35.099 

4200 913.407 2384.105 1627.264 3178.733 390.350 2812.648 −34.980 

4300 914.198 2405.608 1645.116 3270.114 386.633 2870.279 −34.866 

4400 914.938 2426.633 1662.640 3361.571 382.609 2928.082 −34.760 

4500 915.632 2447.202 1679.847 3453.100 378.291 2986.030 −34.660 

4600 916.282 2467.334 1696.748 3544.696 373.633 3044.084 −34.566 

4700 916.893 2487.047 1713.354 3636.355 368.648 3102.142 −34.476 

4800 917.468 2506.356 1729.674 3728.073 363.377 3160.403 −34.391 

4900 918.009 2525.280 1745.719 3819.848 357.755 3218.657 −34.311 

5000 918.519 2543.831 1761.496 3911.674 351.865 3277.195 −34.236 

479
 
3.232. Dibenz[e,k]acephenanthrylene
 

Other names: Naphtho[2',3':2,3]fluoranthene 

Naphtho[2,3-b]fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 206-06-4 

Point Group: Cs 

Length: 16.12 Å 

Width: 10.02 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.609 

Cartesian coordinates:

C 5.9658 -0.0836 0.0000 C -1.3558 -3.3925 0.0000 H 4.4966 3.0046 0.0000

C 5.8375 1.3304 0.0000 C -0.1279 -2.7530 0.0000 H 4.9464 -1.9715 0.0000

C 4.6044 1.9140 0.0000 C -1.2702 -0.6711 0.0000 H 2.0559 2.7854 0.0000

C 4.8574 -0.8793 0.0000 C -1.4112 0.7720 0.0000 H 2.4844 -2.1952 0.0000

C 3.5540 -0.2991 0.0000 C -2.5346 -1.3121 0.0000 H -0.3575 2.6386 0.0000

C 3.4255 1.1095 0.0000 C -3.5382 -0.2394 0.0000 H -3.5301 -3.2277 0.0000

C 2.1431 1.6915 0.0000 C -2.8588 1.0199 0.0000 H -1.3863 -4.4876 0.0000

C 2.3953 -1.0987 0.0000 C -3.5714 2.2015 0.0000 H 0.8097 -3.3246 0.0000

C 1.1371 -0.5230 0.0000 C -4.9701 2.1341 0.0000 H -3.0562 3.1672 0.0000

C 1.0015 0.9043 0.0000 C -5.6288 0.9131 0.0000 H -5.5500 3.0630 0.0000

C -0.3045 1.5442 0.0000 C -4.9170 -0.2930 0.0000 H -6.7235 0.8875 0.0000

C -0.0622 -1.3439 0.0000 H 6.9687 -0.5230 0.0000 H -5.4406 -1.2541 0.0000

C -2.5779 -2.6882 0.0000 H 6.7451 1.9429 0.0000

480
 
Table 3.232: Table of thermodynamic 

Dibenz[e,k]acephenanthrylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

99.583 

193.453 

248.803 

S ◦

0.0 

337.225 

433.387 

482.448 

− G◦−H◦(298 K) 

T

∞

724.648 

555.058 

535.606 

H◦(T) − H◦(Tr) 

−44.985 

−38.742 

−24.334 

−13.290 

Δf H◦

415.509 

438.827 

426.553 

420.722 

Δf G◦

415.509 

477.898 

521.846 

546.344 

log Kf

∞

−249.623 

−136.289 

−114.150 

298.15 303.104 530.922 530.922 0.000 415.509 571.024 −100.039 

300 

350 

400 

450 

500 

305.169 

359.515 

409.965 

455.685 

496.561 

532.803 

583.967 

635.317 

686.291 

736.460 

530.928 

534.844 

544.195 

557.157 

572.587 

0.563 

17.193 

36.449 

58.110 

81.936 

415.317 

410.500 

406.309 

402.672 

399.511 

571.987 

598.491 

625.632 

653.270 

681.305 

−99.590 

−89.318 

−81.697 

−75.828 

−71.174 

600 

700 

800 

900 

1000 

565.125 

619.377 

662.913 

698.412 

727.750 

833.302 

924.649 

1010.300 

1090.498 

1165.649 

608.041 

646.814 

686.955 

727.386 

767.495 

135.157 

194.485 

258.676 

326.800 

398.153 

394.357 

390.567 

387.983 

386.450 

385.823 

738.174 

795.800 

853.871 

912.196 

970.654 

−64.262 

−59.382 

−55.751 

−52.941 

−50.701 

1100 

1200 

1300 

1400 

1500 

752.257 

772.903 

790.421 

805.378 

818.223 

1236.194 

1302.559 

1365.135 

1424.273 

1480.288 

806.931 

845.496 

883.084 

919.648 

955.173 

472.190 

548.476 

626.666 

706.475 

787.671 

385.930 

386.647 

387.813 

389.315 

391.079 

1029.146 

1087.584 

1145.954 

1204.223 

1262.378 

−48.869 

−47.340 

−46.044 

−44.929 

−43.959 

1600 

1700 

1800 

1900 

2000 

829.311 

838.933 

847.322 

854.670 

861.135 

1533.457 

1584.029 

1632.224 

1678.238 

1722.244 

989.669 

1023.156 

1055.665 

1087.230 

1117.889 

870.061 

953.485 

1037.807 

1122.914 

1208.711 

392.992 

394.989 

397.005 

399.013 

400.964 

1320.401 

1378.280 

1436.098 

1493.757 

1551.335 

−43.106 

−42.349 

−41.674 

−41.065 

−40.516 

2100 

2200 

2300 

2400 

2500 

866.846 

871.913 

876.424 

880.456 

884.072 

1764.400 

1804.845 

1843.705 

1881.092 

1917.108 

1147.678 

1176.637 

1204.800 

1232.205 

1258.885 

1295.116 

1382.059 

1469.480 

1557.328 

1645.558 

402.791 

404.493 

406.065 

407.445 

408.645 

1608.805 

1666.194 

1723.507 

1780.714 

1837.966 

−40.016 

−39.560 

−39.141 

−38.755 

−38.401 

2600 

2700 

2800 

2900 

3000 

887.326 

890.262 

892.921 

895.335 

897.533 

1951.847 

1985.391 

2017.816 

2049.193 

2079.584 

1284.874 

1310.201 

1334.897 

1358.990 

1382.506 

1734.130 

1823.012 

1912.174 

2001.588 

2091.233 

409.632 

410.410 

410.956 

411.245 

411.315 

1895.072 

1952.207 

2009.338 

2066.405 

2123.490 

−38.072 

−37.767 

−37.484 

−37.219 

−36.972 

3100 

3200 

3300 

3400 

3500 

899.538 

901.373 

903.057 

904.604 

906.029 

2109.047 

2137.636 

2165.398 

2192.381 

2218.624 

1405.470 

1427.906 

1449.835 

1471.280 

1492.259 

2181.088 

2271.135 

2361.358 

2451.742 

2542.275 

411.098 

410.631 

409.897 

408.873 

407.563 

2180.510 

2237.605 

2294.754 

2351.852 

2408.969 

−36.741 

−36.524 

−36.322 

−36.131 

−35.951 

3600 

3700 

3800 

3900 

4000 

907.344 

908.560 

909.688 

910.734 

911.706 

2244.166 

2269.043 

2293.288 

2316.931 

2340.001 

1512.793 

1532.897 

1552.590 

1571.886 

1590.802 

2632.944 

2723.740 

2814.653 

2905.675 

2996.798 

405.986 

404.114 

401.924 

399.452 

396.685 

2466.204 

2523.503 

2580.802 

2638.118 

2695.623 

−35.783 

−35.625 

−35.475 

−35.333 

−35.201 

4100 

4200 

4300 

4400 

4500 

912.612 

913.457 

914.246 

914.985 

915.676 

2362.525 

2384.527 

2406.031 

2427.057 

2447.627 

1609.351 

1627.547 

1645.402 

1662.929 

1680.139 

3088.014 

3179.318 

3270.704 

3362.166 

3453.699 

393.590 

390.193 

386.481 

382.462 

378.148 

2753.136 

2810.720 

2868.310 

2926.070 

2983.975 

−35.075 

−34.956 

−34.842 

−34.736 

−34.636 

4600 

4700 

4800 

4900 

5000 

916.325 

916.935 

917.508 

918.047 

918.556 

2467.760 

2487.473 

2506.784 

2525.708 

2544.260 

1697.043 

1713.651 

1729.975 

1746.022 

1761.801 

3545.299 

3636.963 

3728.685 

3820.463 

3912.294 

373.495 

368.514 

363.248 

357.630 

351.743 

3041.987 

3100.002 

3158.220 

3216.432 

3274.927 

−34.542 

−34.452 

−34.368 

−34.287 

−34.212 

481
 
3.233. Naphtho[1,2-k]fluoranthene
 

Other names: Acenaphtho[1,2-b]phenanthrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 238-04-0 

Point Group: Cs 

Length: 15.37 Å 

Width: 9.446 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.627 

Cartesian coordinates:

C 5.7981 -0.9836 0.0000 C -0.9701 0.9616 0.0000 H 2.6833 -2.3896 0.0000

C 5.4487 0.3464 0.0000 C -1.8840 -1.2161 0.0000 H 5.0934 -3.0313 0.0000

C 3.4733 -1.6231 0.0000 C -4.6009 -1.9623 0.0000 H 4.5154 2.8636 0.0000

C 4.8020 -1.9759 0.0000 C -3.5921 -2.8956 0.0000 H 2.1271 3.5382 0.0000

C 3.0889 -0.2631 0.0000 C -2.2130 -2.5430 0.0000 H -0.2347 2.9814 0.0000

C 4.0878 0.7268 0.0000 C -2.9380 -0.2511 0.0000 H 0.9443 -1.9168 0.0000

C 3.7174 2.1123 0.0000 C -2.4335 1.0860 0.0000 H -5.6517 -2.2707 0.0000

C 2.4128 2.4799 0.0000 C -3.3263 2.1214 0.0000 H -3.8459 -3.9615 0.0000

C 1.6983 0.1291 0.0000 C -4.7160 1.8131 0.0000 H -1.4483 -3.3258 0.0000

C 1.3689 1.4958 0.0000 C -5.1945 0.5247 0.0000 H -2.9975 3.1652 0.0000

C 0.0106 1.9135 0.0000 C -4.2888 -0.5735 0.0000 H -5.4239 2.6494 0.0000

C 0.6697 -0.8510 0.0000 H 6.8523 -1.2793 0.0000 H -6.2713 0.3251 0.0000

C -0.6347 -0.4441 0.0000 H 6.2201 1.1249 0.0000

482
 
Table 3.233: Table of thermodynamic data as a function of temperature for Naphtho[1,2­

k]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.672 412.653 412.653 ∞

100 98.135 336.321 721.221 −38.490 436.223 475.385 −248.310 

200 192.215 431.464 552.601 −24.227 423.804 519.481 −135.672 

250 247.735 480.269 533.229 −13.240 417.915 544.082 −113.677 

298.15 302.095 528.561 528.561 0.000 412.653 568.871 −99.662 

300 304.161 530.436 528.567 0.561 412.459 569.839 −99.216 

350 358.524 581.446 532.471 17.141 407.592 596.465 −89.016 

400 408.986 632.664 541.795 36.348 403.352 623.736 −81.450 

450 454.727 683.524 554.723 57.961 399.666 651.509 −75.624 

500 495.636 733.594 570.114 81.740 396.459 679.685 −71.005 

600 564.286 830.275 605.489 134.872 391.216 736.850 −64.147 

700 618.631 921.499 644.185 194.120 387.346 794.785 −59.306 

800 662.255 1007.056 684.255 258.242 384.693 853.175 −55.705 

900 697.832 1087.181 724.621 326.304 383.097 911.829 −52.920 

1000 727.237 1162.275 764.672 397.603 382.416 970.621 −50.699 

1100 751.801 1232.774 804.056 471.590 382.475 1029.453 −48.884 

1200 772.497 1299.102 842.573 547.834 383.148 1088.235 −47.369 

1300 790.057 1361.647 880.120 625.986 384.277 1146.952 −46.084 

1400 805.052 1420.759 916.645 705.760 385.743 1205.572 −44.979 

1500 817.928 1476.752 952.136 786.925 387.476 1264.079 −44.018 

1600 829.044 1529.904 986.599 869.287 389.361 1322.456 −43.173 

1700 838.690 1580.460 1020.057 952.685 391.333 1380.692 −42.423 

1800 847.100 1628.642 1052.540 1036.984 393.326 1438.867 −41.754 

1900 854.467 1674.644 1084.081 1122.070 395.313 1496.885 −41.151 

2000 860.948 1718.641 1114.717 1207.848 397.244 1554.822 −40.607 

2100 866.675 1760.788 1144.486 1294.235 399.053 1612.653 −40.112 

2200 871.754 1801.225 1173.425 1381.161 400.738 1670.404 −39.660 

2300 876.277 1840.078 1201.571 1468.567 402.295 1728.080 −39.245 

2400 880.320 1877.459 1228.959 1556.401 403.662 1785.649 −38.863 

2500 883.945 1913.470 1255.623 1644.617 404.848 1843.265 −38.512 

2600 887.208 1948.204 1281.597 1733.178 405.823 1900.735 −38.185 

2700 890.152 1981.744 1306.911 1822.048 406.589 1958.235 −37.884 

2800 892.818 2014.165 1331.594 1911.199 407.125 2015.730 −37.603 

2900 895.238 2045.538 1355.675 2000.604 407.404 2073.163 −37.341 

3000 897.441 2075.926 1379.180 2090.239 407.464 2130.613 −37.097 

3100 899.453 2105.386 1402.133 2180.086 407.239 2187.999 −36.867 

3200 901.293 2133.972 1424.558 2270.124 406.763 2245.460 −36.653 

3300 902.980 2161.733 1446.478 2360.339 406.022 2302.975 −36.452 

3400 904.531 2188.713 1467.914 2450.716 404.991 2360.441 −36.263 

3500 905.960 2214.954 1488.885 2541.241 403.673 2417.924 −36.085 

3600 907.279 2240.494 1509.410 2631.904 402.089 2475.527 −35.918 

3700 908.499 2265.369 1529.506 2722.694 400.211 2533.192 −35.762 

3800 909.629 2289.613 1549.191 2813.601 398.015 2590.859 −35.613 

3900 910.678 2313.255 1568.481 2904.617 395.538 2648.542 −35.473 

4000 911.653 2336.323 1587.390 2995.734 392.765 2706.416 −35.341 

4100 912.561 2358.846 1605.932 3086.945 389.665 2764.296 −35.217 

4200 913.409 2380.847 1624.122 3178.244 386.263 2822.249 −35.099 

4300 914.200 2402.349 1641.971 3269.625 382.546 2880.206 −34.987 

4400 914.940 2423.374 1659.492 3361.083 378.523 2938.335 −34.882 

4500 915.634 2443.944 1676.697 3452.612 374.205 2996.608 −34.783 

4600 916.285 2464.075 1693.595 3544.208 369.547 3054.988 −34.690 

4700 916.896 2483.788 1710.199 3635.867 364.562 3113.372 −34.601 

4800 917.470 2503.098 1726.517 3727.586 359.292 3171.959 −34.517 

4900 918.011 2522.021 1742.560 3819.360 353.670 3230.539 −34.437 

5000 918.521 2540.572 1758.335 3911.187 347.780 3289.403 −34.363 

483
 
3.234. Naphtho[2,1-j]fluoranthene
 

Formula: 

Mass: 

Point Group: 

C24H14 

302.368 g/mol 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

15.59 Å 

9.564 Å 

3.887 Å 

1.630 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

5.1535

4.8115

3.4616

4.1384

1.8668

3.1990

4.3021

2.8294

2.4663

1.6754

0.5183

0.9972

0.1177

0.3706

1.7018

2.1537

-0.6276

-2.3635

-2.8617

-2.0413

-0.1651

1.2165

-1.0086

-0.0994

1.2357

2.3137

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

-1.2424

-0.8583

-1.7458

-2.7160

-1.3827

-3.6483

-3.1738

-4.1062

-5.4592

-5.9289

-5.0374

6.2038

5.6029

2.0566

-0.3605

0.7420

-1.9251

-1.6990

-0.8305

0.4930

1.5518

1.2969

-0.0258

-1.0754

0.0603

2.4596

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

3.2429

1.0131

3.3371

5.3140

0.5001

-1.9616

-3.1157

-0.6616

-3.7272

-6.1761

-7.0071

-5.3981

3.2260

-3.0561

-3.9486

-2.4601

3.3394

2.8904

-2.9457

-2.5313

2.5853

2.1245

-0.2159

-2.1104

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

484
 
Table 3.234: Table of thermodynamic data as a function of temperature for Naphtho[2,1­

j]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −45.289 426.110 426.110 ∞

100 100.324 342.882 731.450 −38.857 449.313 487.818 −254.805 

200 194.051 439.408 561.391 −24.396 437.091 531.180 −138.727 

250 249.454 488.611 541.891 −13.320 431.292 555.373 −116.036 

298.15 303.713 537.196 537.196 0.000 426.110 579.753 −101.568 

300 305.776 539.082 537.202 0.564 425.919 580.705 −101.108 

350 360.046 590.333 541.126 17.223 421.130 606.893 −90.572 

400 410.421 641.749 550.492 36.503 416.964 633.714 −82.753 

450 456.076 692.773 563.472 58.186 413.347 661.029 −76.729 

500 496.894 742.980 578.921 82.030 410.205 688.739 −71.951 

600 565.355 839.874 614.410 135.278 405.079 744.953 −64.853 

700 619.515 931.249 653.214 194.624 401.307 801.921 −59.839 

800 662.971 1016.913 693.381 258.825 398.733 859.331 −56.107 

900 698.405 1097.114 733.834 326.952 397.202 916.994 −53.220 

1000 727.693 1172.261 773.959 398.302 396.572 974.790 −50.917 

1100 752.164 1242.800 813.408 472.331 396.671 1032.621 −49.034 

1200 772.785 1309.156 851.983 548.607 397.377 1090.400 −47.463 

1300 790.288 1371.721 889.580 626.784 398.532 1148.110 −46.131 

1400 805.236 1430.849 926.150 706.579 400.019 1205.721 −44.985 

1500 818.076 1486.854 961.680 787.761 401.769 1263.219 −43.988 

1600 829.165 1540.014 996.179 870.136 403.667 1320.586 −43.112 

1700 838.788 1590.577 1029.668 953.545 405.650 1377.810 −42.334 

1800 847.180 1638.764 1062.179 1037.853 407.652 1434.973 −41.641 

1900 854.533 1684.770 1093.745 1122.946 409.645 1491.979 −41.017 

2000 861.003 1728.769 1124.404 1208.730 411.583 1548.904 −40.452 

2100 866.720 1770.919 1154.194 1295.122 413.397 1605.722 −39.939 

2200 871.792 1811.358 1183.153 1382.053 415.086 1662.459 −39.471 

2300 876.309 1850.213 1211.316 1469.462 416.647 1719.122 −39.042 

2400 880.347 1887.595 1238.721 1557.298 418.016 1775.677 −38.646 

2500 883.968 1923.607 1265.400 1645.517 419.205 1832.280 −38.283 

2600 887.226 1958.342 1291.388 1734.080 420.182 1888.736 −37.944 

2700 890.168 1991.882 1316.714 1822.952 420.950 1945.222 −37.632 

2800 892.831 2024.304 1341.410 1912.104 421.487 2001.703 −37.341 

2900 895.250 2055.678 1365.502 2001.510 421.767 2058.122 −37.070 

3000 897.451 2086.066 1389.017 2091.147 421.829 2114.559 −36.817 

3100 899.461 2115.526 1411.980 2180.994 421.604 2170.930 −36.579 

3200 901.300 2144.112 1434.414 2271.033 421.129 2227.378 −36.357 

3300 902.986 2171.873 1456.343 2361.249 420.389 2283.879 −36.150 

3400 904.537 2198.853 1477.787 2451.626 419.358 2340.330 −35.954 

3500 905.965 2225.094 1498.765 2542.152 418.041 2396.800 −35.770 

3600 907.283 2250.635 1519.297 2632.815 416.457 2453.388 −35.597 

3700 908.502 2275.510 1539.401 2723.605 414.579 2510.040 −35.435 

3800 909.632 2299.754 1559.092 2814.513 412.384 2566.692 −35.281 

3900 910.680 2323.395 1578.388 2905.529 409.907 2623.362 −35.135 

4000 911.655 2346.464 1597.303 2996.646 407.134 2680.221 −34.999 

4100 912.563 2368.987 1615.851 3087.858 404.035 2737.087 −34.870 

4200 913.410 2390.988 1634.045 3179.157 400.633 2794.025 −34.748 

4300 914.201 2412.490 1651.900 3270.538 396.916 2850.969 −34.632 

4400 914.941 2433.516 1669.426 3361.996 392.892 2908.084 −34.523 

4500 915.635 2454.085 1686.635 3453.525 388.574 2965.343 −34.420 

4600 916.285 2474.217 1703.538 3545.121 383.917 3022.708 −34.323 

4700 916.896 2493.929 1720.146 3636.780 378.932 3080.078 −34.231 

4800 917.471 2513.239 1736.468 3728.499 373.662 3137.651 −34.144 

4900 918.011 2532.162 1752.515 3820.273 368.040 3195.217 −34.061 

5000 918.521 2550.714 1768.294 3912.100 362.150 3253.067 −33.984 

485
 
3.235. Naphtho[2,3-k]fluoranthene
 

Other names: Acenaphth[1,2-b]anthracene 

Naphtho(2'

,3':8,9)fluoranthene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 207-18-1 

Point Group: C2v 

Length: 15.98 Å 

Width: 9.194 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.739 

Cartesian coordinates:

C -6.3267 0.3881 0.0000 C 0.9975 -0.6820 0.0000 H -4.9812 -2.7581 0.0000

C -6.2538 -1.0334 0.0000 C 2.2938 1.3034 0.0000 H -5.2372 2.2339 0.0000

C -5.0473 -1.6642 0.0000 C 5.1005 1.5413 0.0000 H -2.5288 -2.6326 0.0000

C -5.1911 1.1390 0.0000 C 4.2795 2.6434 0.0000 H -2.7848 2.3599 0.0000

C -3.9056 0.5099 0.0000 C 2.8596 2.5482 0.0000 H -0.0794 -2.5344 0.0000

C -3.8330 -0.9069 0.0000 C 4.5398 0.2330 0.0000 H -0.3383 2.5128 0.0000

C -2.5819 -1.5368 0.0000 C 3.1524 0.1617 0.0000 H 6.1900 1.6521 0.0000

C -2.7256 1.2644 0.0000 C 2.4153 -1.0620 0.0000 H 4.7239 3.6448 0.0000

C -1.4812 0.6380 0.0000 C 3.1058 -2.2422 0.0000 H 2.2501 3.4571 0.0000

C -1.4082 -0.7864 0.0000 C 4.5281 -2.1912 0.0000 H 2.5928 -3.2088 0.0000

C -0.1245 -1.4397 0.0000 C 5.2317 -1.0109 0.0000 H 5.0727 -3.1419 0.0000

C -0.2711 1.4192 0.0000 H -7.3127 0.8640 0.0000 H 6.3268 -1.0092 0.0000

C 0.9224 0.7803 0.0000 H -7.1860 -1.6077 0.0000

486
 
Table 3.235: Table of thermodynamic data as a function of temperature for Naphtho[2,3­

k]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.845 427.615 427.615 ∞

100 98.349 330.902 717.503 −38.660 451.015 490.718 −256.320 

200 193.112 426.410 548.115 −24.341 438.652 535.340 −139.814 

250 248.914 475.448 528.652 −13.301 432.816 560.188 −117.042 

298.15 303.445 523.963 523.963 0.000 427.615 585.204 −102.523 

300 305.515 525.847 523.969 0.563 427.423 586.181 −102.061 

350 359.944 577.071 527.890 17.213 422.626 613.031 −91.488 

400 410.394 628.479 537.252 36.491 418.457 640.515 −83.641 

450 456.078 679.502 550.229 58.173 414.840 668.493 −77.595 

500 496.908 729.710 565.675 82.017 411.699 696.867 −72.800 

600 565.390 826.608 601.161 135.268 406.574 754.408 −65.676 

700 619.587 917.991 639.963 194.620 402.808 812.702 −60.643 

800 663.091 1003.668 680.130 258.830 400.243 871.437 −56.898 

900 698.570 1083.885 720.584 326.971 398.727 930.425 −53.999 

1000 727.895 1159.052 760.713 398.340 398.115 989.542 −51.687 

1100 752.392 1229.611 800.166 472.390 398.236 1048.693 −49.797 

1200 773.030 1295.988 838.746 548.690 398.966 1107.789 −48.220 

1300 790.541 1358.573 876.349 626.892 400.145 1166.815 −46.882 

1400 805.491 1417.720 912.925 706.713 401.658 1225.741 −45.732 

1500 818.329 1473.742 948.462 787.920 403.433 1284.551 −44.731 

1600 829.411 1526.918 982.968 870.320 405.356 1343.228 −43.851 

1700 839.026 1577.496 1016.465 953.753 407.363 1401.761 −43.070 

1800 847.409 1625.696 1048.983 1038.084 409.388 1460.231 −42.374 

1900 854.752 1671.715 1080.556 1123.200 411.404 1518.543 −41.747 

2000 861.211 1715.725 1111.223 1209.005 413.363 1576.773 −41.180 

2100 866.918 1757.885 1141.019 1295.418 415.198 1634.895 −40.665 

2200 871.980 1798.333 1169.984 1382.368 416.907 1692.935 −40.195 

2300 876.488 1837.195 1198.154 1469.795 418.485 1750.900 −39.763 

2400 880.516 1874.585 1225.565 1557.649 419.872 1808.757 −39.366 

2500 884.128 1910.604 1252.250 1645.885 421.078 1866.660 −39.001 

2600 887.379 1945.345 1278.244 1734.463 422.070 1924.416 −38.661 

2700 890.312 1978.891 1303.576 1823.350 422.853 1982.201 −38.347 

2800 892.968 2011.318 1328.276 1912.516 423.404 2039.981 −38.056 

2900 895.380 2042.696 1352.374 2001.935 423.697 2097.699 −37.783 

3000 897.575 2073.088 1375.894 2091.585 423.772 2155.433 −37.529 

3100 899.578 2102.553 1398.861 2181.444 423.559 2213.102 −37.290 

3200 901.411 2131.143 1421.301 2271.495 423.096 2270.847 −37.067 

3300 903.093 2158.907 1443.234 2361.721 422.366 2328.645 −36.859 

3400 904.638 2185.890 1464.682 2452.109 421.346 2386.393 −36.662 

3500 906.061 2212.134 1485.664 2542.644 420.039 2444.159 −36.476 

3600 907.375 2237.677 1506.200 2633.317 418.464 2502.043 −36.303 

3700 908.590 2262.555 1526.307 2724.116 416.595 2559.990 −36.140 

3800 909.716 2286.801 1546.003 2815.032 414.408 2617.938 −35.985 

3900 910.761 2310.445 1565.302 2906.057 411.940 2675.902 −35.839 

4000 911.732 2333.516 1584.220 2997.182 409.175 2734.057 −35.702 

4100 912.637 2356.040 1602.771 3088.401 406.083 2792.218 −35.573 

4200 913.481 2378.042 1620.969 3179.707 402.688 2850.451 −35.450 

4300 914.269 2399.546 1638.827 3271.095 398.978 2908.688 −35.333 

4400 915.006 2420.574 1656.356 3362.559 394.961 2967.098 −35.223 

4500 915.697 2441.144 1673.568 3454.095 390.650 3025.651 −35.120 

4600 916.345 2461.277 1690.474 3545.697 385.998 3084.310 −35.023 

4700 916.954 2480.991 1707.084 3637.363 381.020 3142.974 −34.930 

4800 917.526 2500.302 1723.409 3729.087 375.755 3201.840 −34.842 

4900 918.065 2519.226 1739.458 3820.867 370.139 3260.700 −34.759 

5000 918.573 2537.779 1755.239 3912.699 364.254 3319.844 −34.681 

487
 
3.236. Dibenzo[def,p]chrysene
 

Other names: Dibenzo[a,l]pyrene 

2,3:4,5-Dibenzopyrene 

3,4:8,9-Dibenzopyrene 

4,5,6,7-Dibenzopyrene 

1,2:9,10-Dibenzopyrene 

1,2:3,4-Dibenzpyrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 191-30-0 

Point Group: C1 

Length: 13.73 Å 

Width: 11.60 Å 

Breadth: 4.850 Å 

L/B Ratio: 1.184 

Cartesian coordinates:

C 4.3325 -0.8387 -0.5970 C -3.5628 -0.5572 -0.4209 H 4.4282 2.4608 0.2388

C 4.8716 0.4344 -0.3017 C 0.6698 -0.2381 0.0535 H 2.5949 -2.0595 -0.7458

C 4.0337 1.4590 0.0330 C -0.1531 0.8955 0.1179 H 2.2173 3.3463 0.5054

C 2.9883 -1.0650 -0.4949 C -1.5848 0.7853 -0.0110 H 0.0077 4.3270 0.5505

C 2.0824 -0.0412 -0.0914 C -2.1852 -0.4767 -0.1887 H -2.4507 4.1075 0.2807

C 2.6259 1.2513 0.1057 C 0.0292 -1.5476 0.1384 H -4.3958 2.7340 -0.2238

C 1.7774 2.3564 0.3307 C -1.3619 -1.6647 -0.0567 H -5.4225 0.5078 -0.6295

C 0.4099 2.1984 0.2766 C -1.9689 -2.9344 -0.0444 H -4.0213 -1.5463 -0.5719

C -0.4582 3.3509 0.3714 C -1.2366 -4.0696 0.2321 H -3.0491 -3.0047 -0.2452

C -1.7924 3.2329 0.2270 C 0.1227 -3.9506 0.5325 H -1.7169 -5.0532 0.2369

C -2.3966 1.9423 -0.0047 C 0.7362 -2.7147 0.4890 H 0.7001 -4.8401 0.8054

C -3.7718 1.8331 -0.2235 H 5.0063 -1.6410 -0.9157 H 1.8031 -2.6488 0.7425

C -4.3462 0.5878 -0.4449 H 5.9538 0.5874 -0.3603

488
 
Table 3.236: Table of thermodynamic data as a function of temperature for Dibenzo[def,p]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.219 403.294 403.294 ∞

100 95.343 329.555 712.316 −38.276 427.078 466.916 −243.887 

200 191.459 423.539 544.380 −24.168 414.504 511.766 −133.657 

250 247.156 472.200 525.052 −13.213 408.583 536.767 −112.149 

298.15 301.554 520.393 520.393 0.000 403.294 561.948 −98.449 

300 303.621 522.265 520.399 0.560 403.099 562.931 −98.013 

350 358.020 573.194 524.297 17.114 398.206 589.967 −88.046 

400 408.539 624.348 533.607 36.297 393.942 617.652 −80.655 

450 454.348 675.160 546.518 57.889 390.235 645.842 −74.966 

500 495.320 725.193 561.892 81.651 387.011 674.438 −70.457 

600 564.063 821.825 597.232 134.756 381.741 732.445 −63.764 

700 618.449 913.019 635.898 193.985 377.852 791.227 −59.041 

800 662.083 998.553 675.942 258.089 375.181 850.467 −55.529 

900 697.654 1078.657 716.286 326.134 373.568 909.971 −52.812 

1000 727.050 1153.732 756.317 397.414 372.868 969.617 −50.647 

1100 751.607 1224.213 795.683 471.383 372.908 1029.304 −48.877 

1200 772.299 1290.523 834.184 547.607 373.562 1088.943 −47.399 

1300 789.859 1353.052 871.715 625.738 374.671 1148.518 −46.147 

1400 804.855 1412.150 908.227 705.494 376.118 1207.998 −45.070 

1500 817.736 1468.130 943.704 786.639 377.831 1267.367 −44.133 

1600 828.858 1521.269 978.155 868.982 379.697 1326.607 −43.308 

1700 838.511 1571.815 1011.602 952.362 381.651 1385.707 −42.577 

1800 846.930 1619.986 1044.074 1036.643 383.626 1444.747 −41.925 

1900 854.304 1665.979 1075.604 1121.713 385.596 1503.631 −41.337 

2000 860.794 1709.968 1106.231 1207.475 387.512 1562.436 −40.806 

2100 866.528 1752.108 1135.990 1293.847 389.306 1621.134 −40.323 

2200 871.615 1792.539 1164.921 1380.759 390.977 1679.753 −39.882 

2300 876.146 1831.385 1193.059 1468.151 392.520 1738.298 −39.477 

2400 880.195 1868.761 1220.439 1555.972 393.874 1796.737 −39.104 

2500 883.827 1904.767 1247.097 1644.176 395.048 1855.223 −38.762 

2600 887.096 1939.496 1273.063 1732.725 396.011 1913.563 −38.443 

2700 890.046 1973.032 1298.371 1821.585 396.767 1971.934 −38.149 

2800 892.717 2005.450 1323.048 1910.725 397.292 2030.301 −37.875 

2900 895.143 2036.819 1347.123 2000.120 397.561 2088.605 −37.619 

3000 897.351 2067.204 1370.622 2089.747 397.613 2146.928 −37.381 

3100 899.367 2096.661 1393.570 2179.584 397.378 2205.186 −37.156 

3200 901.211 2125.244 1415.990 2269.614 396.894 2263.520 −36.947 

3300 902.902 2153.003 1437.905 2359.821 396.145 2321.908 −36.752 

3400 904.457 2179.980 1459.336 2450.190 395.106 2380.246 −36.567 

3500 905.890 2206.219 1480.302 2540.708 393.782 2438.603 −36.393 

3600 907.212 2231.758 1500.823 2631.364 392.191 2497.079 −36.231 

3700 908.435 2256.631 1520.916 2722.147 390.306 2555.619 −36.078 

3800 909.568 2280.873 1540.597 2813.048 388.103 2614.159 −35.933 

3900 910.619 2304.513 1559.883 2904.058 385.620 2672.717 −35.796 

4000 911.597 2327.580 1578.788 2995.170 382.842 2731.464 −35.669 

4100 912.508 2350.101 1597.327 3086.375 379.737 2790.219 −35.547 

4200 913.357 2372.101 1615.513 3177.669 376.329 2849.046 −35.432 

4300 914.151 2393.602 1633.359 3269.045 372.607 2907.878 −35.323 

4400 914.893 2414.627 1650.877 3360.498 368.579 2966.882 −35.221 

4500 915.588 2435.195 1668.079 3452.022 364.256 3026.030 −35.125 

4600 916.241 2455.326 1684.975 3543.614 359.594 3085.285 −35.034 

4700 916.853 2475.037 1701.576 3635.269 354.605 3144.544 −34.947 

4800 917.430 2494.346 1717.891 3726.983 349.330 3204.005 −34.866 

4900 917.972 2513.268 1733.931 3818.754 343.705 3263.461 −34.788 

5000 918.484 2531.819 1749.704 3910.577 337.811 3323.200 −34.717 

489
 
3.237. Benzo[a]perylene
 

Other names: 1,2-Benzoperylene 

1,2-Benzperylene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 191-85-5 

Point Group: C1 

Length: 13.73 Å 

Width: 11.59 Å 

Breadth: 4.993 Å 

L/B Ratio: 1.185 

Cartesian coordinates:

C 4.3828 0.1289 0.0610 C 1.1461 -3.5123 -0.2961 H -3.6017 3.5546 -0.3249

C 3.0192 -0.3042 -0.0330 C -0.5207 1.1217 -0.2232 H -3.5414 -2.2939 0.5887

C 1.9597 0.6400 0.0911 C -1.8428 0.6228 0.0063 H -5.4364 -0.6922 0.7987

C 2.3325 1.9807 0.4363 C -2.0874 -0.7689 0.1828 H -5.0756 1.7308 0.3547

C 3.6339 2.3580 0.5602 C -0.3897 2.4360 -0.6259 H 1.9862 -4.2055 -0.4181

C 4.6833 1.4238 0.3429 C -1.4955 3.3092 -0.6772 H -0.3564 -5.0381 -0.2683

C 0.6206 0.2102 -0.0761 C -2.7437 2.8732 -0.3271 H -2.2283 -3.4364 0.0685

C 0.3573 -1.1777 -0.1046 C -2.9418 1.5087 0.0101 H 3.5651 -2.3712 -0.3617

C 1.4241 -2.1107 -0.2131 C -3.3634 -1.2151 0.4607 H 1.5402 2.7191 0.6216

C 2.7427 -1.6571 -0.2289 C -4.4394 -0.3113 0.5543 H 3.8919 3.3858 0.8361

C -0.9783 -1.6997 0.0061 C -4.2401 1.0227 0.3174 H 5.7219 1.7608 0.4205

C -1.2019 -3.0530 -0.0400 H -1.3350 4.3474 -0.9866 H 5.1752 -0.6135 -0.0891

C -0.1332 -3.9677 -0.2125 H 0.5942 2.8406 -0.9007

490
 
Table 3.237: Table of thermodynamic data as a function of temperature for Benzo[a]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.399 437.960 437.960 ∞

100 95.717 329.766 714.224 −38.446 461.574 501.391 −261.895 

200 192.359 424.185 545.546 −24.272 449.066 546.199 −142.650 

250 248.228 473.067 526.136 −13.267 443.195 571.162 −119.335 

298.15 302.729 521.459 521.459 0.000 437.960 596.296 −104.466 

300 304.799 523.338 521.464 0.562 437.767 597.277 −103.993 

350 359.246 574.453 525.377 17.177 432.935 624.255 −93.163 

400 409.769 625.771 534.720 36.421 428.732 651.873 −85.124 

450 455.550 676.727 547.673 58.074 425.086 679.988 −78.929 

500 496.475 726.883 563.094 81.894 421.921 708.502 −74.015 

600 565.095 823.716 598.533 135.110 416.761 766.330 −66.714 

700 619.356 915.060 637.295 194.435 412.968 824.914 −61.555 

800 662.875 1000.707 677.427 258.624 410.382 883.945 −57.714 

900 698.347 1080.898 717.851 326.743 408.843 943.229 −54.742 

1000 727.659 1156.041 757.953 398.088 408.208 1002.647 −52.372 

1100 752.144 1226.577 797.382 472.114 408.305 1062.100 −50.434 

1200 772.775 1292.931 835.941 548.389 409.010 1121.501 −48.817 

1300 790.283 1355.497 873.523 626.565 410.163 1180.834 −47.445 

1400 805.236 1414.624 910.081 706.360 411.650 1240.068 −46.267 

1500 818.078 1470.629 945.601 787.542 413.400 1299.188 −45.241 

1600 829.168 1523.789 980.090 869.918 415.299 1358.177 −44.339 

1700 838.792 1574.353 1013.572 953.327 417.282 1417.024 −43.539 

1800 847.185 1622.540 1046.076 1037.635 419.284 1475.809 −42.826 

1900 854.538 1668.546 1077.636 1122.729 421.278 1534.437 −42.184 

2000 861.008 1712.546 1108.289 1208.513 423.216 1592.985 −41.604 

2100 866.725 1754.696 1138.074 1294.906 425.031 1651.425 −41.076 

2200 871.797 1795.135 1167.027 1381.837 426.721 1709.785 −40.595 

2300 876.314 1833.990 1195.187 1469.247 428.282 1768.069 −40.153 

2400 880.351 1871.372 1222.587 1557.084 429.652 1826.248 −39.746 

2500 883.972 1907.384 1249.263 1645.303 430.841 1884.472 −39.373 

2600 887.231 1942.119 1275.248 1733.866 431.818 1942.550 −39.026 

2700 890.172 1975.660 1300.571 1822.739 432.587 2000.659 −38.704 

2800 892.835 2008.082 1325.264 1911.891 433.124 2058.762 −38.406 

2900 895.253 2039.456 1349.353 2001.297 433.404 2116.804 −38.127 

3000 897.455 2069.844 1372.866 2090.935 433.467 2174.863 −37.867 

3100 899.464 2099.304 1395.826 2180.782 433.242 2232.856 −37.623 

3200 901.303 2127.891 1418.259 2270.822 432.768 2290.926 −37.395 

3300 902.989 2155.651 1440.185 2361.038 432.028 2349.049 −37.182 

3400 904.540 2182.632 1461.627 2451.415 430.997 2407.123 −36.980 

3500 905.968 2208.873 1482.604 2541.941 429.680 2465.214 −36.791 

3600 907.286 2234.414 1503.134 2632.605 428.097 2523.425 −36.613 

3700 908.505 2259.289 1523.236 2723.395 426.219 2581.698 −36.446 

3800 909.634 2283.532 1542.926 2814.303 424.024 2639.973 −36.288 

3900 910.683 2307.174 1562.221 2905.319 421.547 2698.265 −36.138 

4000 911.657 2330.243 1581.134 2996.437 418.775 2756.746 −35.999 

4100 912.565 2352.766 1599.681 3087.649 415.676 2815.234 −35.866 

4200 913.412 2374.767 1617.874 3178.948 412.274 2873.795 −35.740 

4300 914.203 2396.269 1635.727 3270.329 408.557 2932.360 −35.620 

4400 914.943 2417.295 1653.252 3361.787 404.534 2991.097 −35.508 

4500 915.636 2437.864 1670.460 3453.316 400.216 3049.978 −35.402 

4600 916.287 2457.996 1687.363 3544.913 395.559 3108.966 −35.303 

4700 916.898 2477.708 1703.970 3636.572 390.574 3167.958 −35.207 

4800 917.472 2497.018 1720.291 3728.291 385.304 3227.153 −35.118 

4900 918.013 2515.941 1736.336 3820.066 379.683 3286.341 −35.032 

5000 918.523 2534.493 1752.114 3911.893 373.793 3345.813 −34.953 

491
 
3.238. Naphtho[1,2,3,4-def]chrysene
 

Other names: Dibenzo[a,e]pyrene 

1,2:4,5-Dibenzopyrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 192-65-4 

Point Group: Cs 

Length: 13.81 Å 

Width: 11.14 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.239 

Cartesian coordinates:

C 5.0589 -0.1434 0.0000 C -0.9320 -2.6294 0.0000 H 3.6590 2.9686 0.0000

C 4.9666 1.2647 0.0000 C 0.3535 -3.2592 0.0000 H 3.9808 -2.0101 0.0000

C 3.7397 1.8756 0.0000 C 1.4875 -2.5138 0.0000 H 1.2241 2.8277 0.0000

C 3.9234 -0.9110 0.0000 C 1.4346 -1.0832 0.0000 H -4.4169 -0.8947 0.0000

C 2.6408 -0.3060 0.0000 C 0.1916 -0.4424 0.0000 H -4.2614 -3.3742 0.0000

C 2.5518 1.0992 0.0000 C -2.3657 0.8612 0.0000 H -2.0400 -4.4932 0.0000

C 1.2767 1.7269 0.0000 C -1.1921 1.6342 0.0000 H 0.3990 -4.3542 0.0000

C 0.1186 0.9894 0.0000 C -1.2960 3.0337 0.0000 H 2.4810 -2.9881 0.0000

C -2.2862 -0.5958 0.0000 C -2.5324 3.6554 0.0000 H -0.3730 3.6338 0.0000

C -3.4296 -1.3818 0.0000 C -3.6968 2.8875 0.0000 H -2.5973 4.7482 0.0000

C -3.3423 -2.7790 0.0000 C -3.6117 1.5063 0.0000 H -4.6758 3.3775 0.0000

C -2.1127 -3.3998 0.0000 H 6.0470 -0.6150 0.0000 H -4.5256 0.8925 0.0000

C -1.0123 -1.2221 0.0000 H 5.8848 1.8611 0.0000

492
 
Table 3.238: Table of thermodynamic data as a function of temperature for Naphtho[1,2,3,4­

def]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.597 373.888 373.888 ∞

100 97.367 337.705 721.439 −38.373 397.575 436.598 −228.051 

200 191.798 432.516 553.296 −24.156 385.110 480.577 −125.511 

250 246.999 481.195 533.984 −13.197 379.193 505.128 −105.539 

298.15 301.070 529.331 529.331 0.000 373.888 529.877 −92.830 

300 303.126 531.200 529.337 0.559 373.692 530.843 −92.426 

350 357.311 582.035 533.228 17.083 368.769 557.435 −83.191 

400 407.707 633.086 542.521 36.226 364.465 584.680 −76.350 

450 453.457 683.796 555.406 57.775 360.716 612.437 −71.088 

500 494.414 733.733 570.750 81.492 357.446 640.603 −66.922 

600 563.195 830.203 606.023 134.508 352.087 697.764 −60.745 

700 617.658 921.269 644.620 193.654 348.115 755.715 −56.391 

800 661.374 1006.702 684.599 257.683 345.369 814.135 −53.156 

900 697.021 1086.728 724.883 325.661 343.689 872.829 −50.657 

1000 726.486 1161.739 764.858 396.881 342.929 931.670 −48.664 

1100 751.103 1232.169 804.172 470.797 342.916 990.559 −47.037 

1200 771.847 1298.438 842.627 546.973 343.522 1049.405 −45.678 

1300 789.453 1360.933 880.116 625.062 344.588 1108.191 −44.527 

1400 804.489 1420.003 916.590 704.778 345.996 1166.884 −43.536 

1500 817.405 1475.958 952.032 785.889 347.675 1225.469 −42.674 

1600 828.558 1529.077 986.452 868.200 349.510 1283.927 −41.915 

1700 838.237 1579.605 1019.869 951.551 351.435 1342.247 −41.241 

1800 846.679 1627.762 1052.314 1035.807 353.384 1400.509 −40.641 

1900 854.075 1673.742 1083.819 1120.852 355.329 1458.616 −40.099 

2000 860.583 1717.719 1114.423 1206.592 357.223 1516.645 −39.610 

2100 866.333 1759.849 1144.162 1292.944 358.997 1574.569 −39.164 

2200 871.435 1800.271 1173.072 1379.837 360.649 1632.414 −38.758 

2300 875.979 1839.110 1201.192 1467.212 362.175 1690.186 −38.385 

2400 880.040 1876.479 1228.555 1555.017 363.513 1747.853 −38.040 

2500 883.683 1912.479 1255.196 1643.206 364.672 1805.568 −37.724 

2600 886.961 1947.203 1281.148 1731.741 365.621 1863.137 −37.430 

2700 889.920 1980.733 1306.441 1820.588 366.364 1920.737 −37.158 

2800 892.600 2013.147 1331.105 1909.716 366.877 1978.334 −36.906 

2900 895.032 2044.512 1355.168 1999.100 367.135 2035.869 −36.669 

3000 897.247 2074.893 1378.655 2088.715 367.175 2093.423 −36.449 

3100 899.269 2104.347 1401.592 2178.543 366.931 2150.912 −36.242 

3200 901.119 2132.927 1424.001 2268.563 366.437 2208.478 −36.049 

3300 902.815 2160.683 1445.907 2358.761 365.679 2266.098 −35.869 

3400 904.375 2187.658 1467.328 2449.122 364.632 2323.668 −35.698 

3500 905.812 2213.894 1488.285 2539.632 363.299 2381.257 −35.538 

3600 907.138 2239.431 1508.797 2630.280 361.701 2438.966 −35.388 

3700 908.364 2264.302 1528.882 2721.056 359.808 2496.738 −35.247 

3800 909.501 2288.542 1548.555 2811.950 357.599 2554.512 −35.113 

3900 910.555 2312.181 1567.834 2902.954 355.110 2612.302 −34.987 

4000 911.536 2335.246 1586.732 2994.059 352.325 2670.283 −34.870 

4100 912.450 2357.766 1605.264 3085.259 349.214 2728.271 −34.758 

4200 913.302 2379.764 1623.444 3176.547 345.801 2786.332 −34.652 

4300 914.098 2401.264 1641.283 3267.917 342.073 2844.398 −34.552 

4400 914.842 2422.287 1658.795 3359.365 338.040 2902.635 −34.458 

4500 915.540 2442.854 1675.991 3450.884 333.712 2961.017 −34.370 

4600 916.194 2462.984 1692.882 3542.471 329.045 3019.506 −34.287 

4700 916.809 2482.695 1709.477 3634.122 324.052 3077.999 −34.207 

4800 917.387 2502.003 1725.788 3725.832 318.773 3136.695 −34.133 

4900 917.931 2520.924 1741.823 3817.598 313.143 3195.385 −34.063 

5000 918.444 2539.474 1757.591 3909.417 307.245 3254.359 −33.997 

493
 
3.239. Dibenzo[de,qr]naphthacene
 

Other names: Dibenzo[de,qr]tetracene 

Naphtho-(2'

3':4,5)pyrene 

Naphtho[2,3-e]pyrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 193-09-9 

Point Group: C2v 

Length: 14.27 Å 

Width: 11.13 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.282 

Cartesian coordinates:

C -5.4916 0.6974 0.0000 C 3.0710 1.4214 0.0000 H -4.2986 -2.5066 0.0000

C -5.4887 -0.7200 0.0000 C 3.0716 2.8272 0.0000 H -4.3089 2.4890 0.0000

C -4.3098 -1.4109 0.0000 C 1.8767 3.5196 0.0000 H -1.8317 -2.5007 0.0000

C -4.3156 1.3932 0.0000 C 0.6613 2.8318 0.0000 H -1.8420 2.4932 0.0000

C -3.0719 0.6994 0.0000 C 0.6281 1.4413 0.0000 H 5.2499 -1.2308 0.0000

C -3.0690 -0.7119 0.0000 C 3.0767 -1.4088 0.0000 H 5.2448 1.2523 0.0000

C -1.8353 -1.3986 0.0000 C 1.8504 -0.7153 0.0000 H 4.0258 3.3661 0.0000

C -1.8410 1.3910 0.0000 C 0.6340 -1.4387 0.0000 H 1.8757 4.6146 0.0000

C -0.6373 0.7124 0.0000 C 0.6729 -2.8291 0.0000 H -0.2873 3.3905 0.0000

C -0.6344 -0.7150 0.0000 C 1.8911 -3.5119 0.0000 H -0.2734 -3.3917 0.0000

C 4.3095 -0.6677 0.0000 C 3.0832 -2.8146 0.0000 H 1.8946 -4.6069 0.0000

C 4.3067 0.6854 0.0000 H -6.4510 1.2251 0.0000 H 4.0396 -3.3495 0.0000

C 1.8475 0.7229 0.0000 H -6.4459 -1.2516 0.0000

494
 
Table 3.239: Table of 

Dibenzo[de,qr]naphthacene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

95.798 

191.229 

246.821 

S ◦

0.0 

327.870 

421.892 

470.490 

− G◦−H◦(298 K) 

T

∞

710.318 

542.569 

523.268 

H◦(T) − H◦(Tr) 

−44.294 

−38.245 

−24.135 

−13.194 

Δf H◦

372.511 

396.326 

383.754 

377.819 

Δf G◦

372.511 

436.333 

481.346 

506.430 

log Kf

∞

−227.912 

−125.712 

−105.811 

298.15 301.115 518.616 518.616 0.000 372.511 531.695 −93.149 

300 

350 

400 

450 

500 

303.178 

357.473 

407.913 

453.674 

494.629 

520.485 

571.337 

622.413 

673.148 

723.108 

518.621 

522.514 

531.810 

544.701 

560.051 

0.559 

17.088 

36.241 

57.801 

81.529 

372.315 

367.398 

363.104 

359.365 

356.106 

532.681 

559.809 

587.588 

615.877 

644.575 

−92.746 

−83.545 

−76.730 

−71.488 

−67.337 

600 

700 

800 

900 

1000 

563.402 

617.867 

661.591 

697.248 

726.719 

819.616 

910.714 

996.176 

1076.228 

1151.263 

595.340 

633.954 

673.948 

714.247 

754.237 

134.566 

193.732 

257.782 

325.783 

397.026 

350.768 

346.817 

344.092 

342.434 

341.698 

702.797 

761.805 

821.279 

881.024 

940.915 

−61.183 

−56.845 

−53.623 

−51.132 

−49.147 

1100 

1200 

1300 

1400 

1500 

751.338 

772.080 

789.680 

804.709 

817.616 

1221.716 

1288.005 

1350.518 

1409.604 

1465.575 

793.566 

832.034 

869.536 

906.022 

941.476 

470.965 

547.165 

625.276 

705.015 

786.148 

341.707 

342.337 

343.426 

344.857 

346.557 

1000.850 

1060.740 

1120.568 

1180.302 

1239.926 

−47.525 

−46.172 

−45.024 

−44.037 

−43.177 

1600 

1700 

1800 

1900 

2000 

828.759 

838.429 

846.860 

854.246 

860.744 

1518.707 

1569.247 

1617.414 

1663.404 

1707.390 

975.907 

1009.335 

1041.790 

1073.305 

1103.918 

868.480 

951.850 

1036.124 

1121.188 

1206.944 

348.412 

350.357 

352.325 

354.288 

356.198 

1299.422 

1358.778 

1418.075 

1477.217 

1536.279 

−42.421 

−41.749 

−41.151 

−40.611 

−40.123 

2100 

2200 

2300 

2400 

2500 

866.486 

871.579 

876.114 

880.168 

883.803 

1749.527 

1789.956 

1828.801 

1866.175 

1902.181 

1133.665 

1162.583 

1190.711 

1218.081 

1244.729 

1293.311 

1380.219 

1467.608 

1555.426 

1643.628 

357.988 

359.655 

361.195 

362.546 

363.717 

1595.236 

1654.113 

1712.916 

1771.613 

1830.358 

−39.678 

−39.273 

−38.901 

−38.557 

−38.242 

2600 

2700 

2800 

2900 

3000 

887.075 

890.028 

892.701 

895.128 

897.338 

1936.909 

1970.444 

2002.861 

2034.230 

2064.614 

1270.688 

1295.987 

1320.657 

1344.725 

1368.218 

1732.175 

1821.032 

1910.171 

1999.564 

2089.189 

364.678 

365.432 

365.955 

366.223 

366.273 

1888.957 

1947.586 

2006.212 

2064.775 

2123.357 

−37.949 

−37.678 

−37.426 

−37.190 

−36.970 

3100 

3200 

3300 

3400 

3500 

899.355 

901.201 

902.893 

904.449 

905.882 

2094.071 

2122.654 

2150.412 

2177.389 

2203.628 

1391.160 

1413.574 

1435.484 

1456.910 

1477.872 

2179.026 

2269.055 

2359.261 

2449.629 

2540.146 

366.037 

365.552 

364.802 

363.762 

362.437 

2181.874 

2240.467 

2299.114 

2357.712 

2416.328 

−36.764 

−36.571 

−36.391 

−36.221 

−36.061 

3600 

3700 

3800 

3900 

4000 

907.205 

908.428 

909.562 

910.614 

911.592 

2229.166 

2254.040 

2278.281 

2301.921 

2324.988 

1498.388 

1518.476 

1538.154 

1557.436 

1576.337 

2630.802 

2721.584 

2812.484 

2903.494 

2994.604 

360.845 

358.959 

356.756 

354.273 

351.494 

2475.063 

2533.861 

2592.661 

2651.478 

2710.484 

−35.911 

−35.771 

−35.638 

−35.512 

−35.395 

4100 

4200 

4300 

4400 

4500 

912.503 

913.353 

914.147 

914.889 

915.585 

2347.509 

2369.509 

2391.010 

2412.034 

2432.602 

1594.873 

1613.056 

1630.898 

1648.414 

1665.612 

3085.810 

3177.103 

3268.478 

3359.931 

3451.455 

348.388 

344.980 

341.258 

337.229 

332.906 

2769.498 

2828.585 

2887.676 

2946.939 

3006.346 

−35.283 

−35.178 

−35.078 

−34.984 

−34.896 

4600 

4700 

4800 

4900 

5000 

916.238 

916.850 

917.427 

917.970 

918.481 

2452.733 

2472.444 

2491.753 

2510.676 

2529.226 

1682.505 

1699.104 

1715.417 

1731.454 

1747.225 

3543.046 

3634.701 

3726.415 

3818.185 

3910.008 

328.244 

323.254 

317.979 

312.354 

306.459 

3065.860 

3125.378 

3185.100 

3244.814 

3304.813 

−34.813 

−34.734 

−34.660 

−34.589 

−34.524 

495
 
3.240. Naphtho[8,1,2-ghi]chrysene
 

Other names: Naphtho[1,2-e]pyrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 35699-67-3 

Point Group: C1 

Length: 13.78 Å 

Width: 10.42 Å 

Breadth: 4.871 Å 

L/B Ratio: 1.323 

Cartesian coordinates:

C 5.1623 -0.2925 0.3374 C 0.4160 -2.4083 -0.4755 H 2.3594 -2.1702 0.7852

C 4.5899 0.8916 -0.0445 C -1.0391 1.5529 -0.0756 H 4.7980 -2.3199 1.0068

C 2.9770 -1.3015 0.5195 C -1.5755 2.8417 -0.0538 H 3.2634 3.1350 -0.6175

C 4.3386 -1.3918 0.6506 C -2.9408 3.0456 0.1249 H 0.7994 3.4259 -0.5184

C 2.3474 -0.1102 0.0700 C -3.7989 1.9685 0.2731 H -2.5228 -4.1137 -0.2255

C 3.1800 1.0098 -0.1466 C -1.9098 0.4498 0.0632 H -0.1140 -4.4799 -0.7316

C 2.6041 2.2822 -0.4197 C -3.2953 0.6619 0.2330 H 1.4724 -2.6147 -0.6951

C 1.2536 2.4323 -0.3848 C -4.1745 -0.4726 0.3375 H -0.9073 3.7073 -0.1762

C 0.9198 0.0264 -0.0976 C -3.6955 -1.7302 0.2100 H -3.3359 4.0667 0.1471

C 0.3917 1.3139 -0.1914 C -2.2932 -1.9705 -0.0120 H -4.8733 2.1316 0.4140

C 0.0022 -1.1083 -0.1788 C -1.3907 -0.8844 -0.0242 H -5.2409 -0.2864 0.5090

C -1.8231 -3.2706 -0.2384 H 6.2495 -0.3901 0.4185 H -4.3628 -2.5978 0.2694

C -0.4810 -3.4736 -0.5032 H 5.2112 1.7678 -0.2627

496
 
Table 3.240: Table of thermodynamic data as a function of temperature for Naphtho[8,1,2­

ghi]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.141 395.195 395.195 ∞

100 94.859 330.373 712.278 −38.190 419.065 458.821 −239.659 

200 191.007 423.973 544.662 −24.138 406.435 503.611 −131.527 

250 246.856 472.550 525.355 −13.201 400.496 528.592 −110.441 

298.15 301.356 520.700 520.700 0.000 395.195 553.757 −97.014 

300 303.426 522.570 520.706 0.559 395.000 554.740 −96.587 

350 357.892 573.475 524.601 17.106 390.099 581.762 −86.821 

400 408.456 624.615 533.908 36.283 385.829 609.433 −79.582 

450 454.295 675.419 546.814 57.872 382.119 637.610 −74.010 

500 495.289 725.447 562.184 81.632 378.893 666.193 −69.595 

600 564.057 822.076 597.517 134.735 373.622 724.174 −63.044 

700 618.456 913.271 636.178 193.964 369.733 782.931 −58.422 

800 662.094 998.805 676.219 258.069 367.062 842.146 −54.985 

900 697.666 1078.911 716.561 326.115 365.450 901.625 −52.328 

1000 727.062 1153.987 756.590 397.397 364.752 961.245 −50.209 

1100 751.618 1224.469 795.954 471.367 364.793 1020.907 −48.478 

1200 772.308 1290.781 834.454 547.592 365.448 1080.520 −47.033 

1300 789.867 1353.310 871.984 625.724 366.557 1140.070 −45.808 

1400 804.862 1412.409 908.495 705.480 368.005 1199.524 −44.754 

1500 817.742 1468.389 943.971 786.626 369.719 1258.867 −43.837 

1600 828.864 1521.528 978.422 868.970 371.586 1318.081 −43.030 

1700 838.516 1572.074 1011.868 952.350 373.540 1377.155 −42.314 

1800 846.934 1620.246 1044.340 1036.632 375.516 1436.169 −41.676 

1900 854.308 1666.240 1075.870 1121.702 377.486 1495.027 −41.100 

2000 860.797 1710.228 1106.496 1207.464 379.402 1553.806 −40.580 

2100 866.531 1752.368 1136.256 1293.836 381.196 1612.478 −40.107 

2200 871.618 1792.799 1165.186 1380.749 382.868 1671.071 −39.675 

2300 876.148 1831.646 1193.324 1468.141 384.411 1729.590 −39.279 

2400 880.197 1869.021 1220.704 1555.962 385.765 1788.003 −38.914 

2500 883.829 1905.028 1247.361 1644.167 386.940 1846.463 −38.579 

2600 887.097 1939.757 1273.328 1732.716 387.903 1904.777 −38.267 

2700 890.048 1973.293 1298.635 1821.576 388.659 1963.122 −37.978 

2800 892.719 2005.711 1323.312 1910.716 389.184 2021.462 −37.710 

2900 895.144 2037.080 1347.387 2000.111 389.453 2079.741 −37.459 

3000 897.352 2067.465 1370.886 2089.738 389.505 2138.037 −37.226 

3100 899.368 2096.922 1393.833 2179.575 389.270 2196.269 −37.006 

3200 901.212 2125.506 1416.254 2269.606 388.787 2254.577 −36.801 

3300 902.903 2153.264 1438.169 2359.813 388.038 2312.939 −36.610 

3400 904.458 2180.241 1459.600 2450.182 386.999 2371.251 −36.429 

3500 905.890 2206.480 1480.566 2540.700 385.674 2429.582 −36.259 

3600 907.213 2232.019 1501.087 2631.356 384.083 2488.032 −36.100 

3700 908.435 2256.892 1521.179 2722.139 382.198 2546.545 −35.950 

3800 909.568 2281.134 1540.860 2813.040 379.996 2605.060 −35.808 

3900 910.620 2304.774 1560.146 2904.050 377.513 2663.591 −35.674 

4000 911.598 2327.842 1579.051 2995.162 374.735 2722.312 −35.549 

4100 912.508 2350.363 1597.590 3086.367 371.630 2781.041 −35.430 

4200 913.358 2372.362 1615.776 3177.661 368.222 2839.842 −35.318 

4300 914.151 2393.863 1633.622 3269.037 364.500 2898.648 −35.211 

4400 914.893 2414.888 1651.140 3360.490 360.472 2957.626 −35.111 

4500 915.589 2435.456 1668.342 3452.014 356.149 3016.748 −35.017 

4600 916.241 2455.587 1685.238 3543.606 351.487 3075.976 −34.928 

4700 916.854 2475.298 1701.838 3635.261 346.498 3135.209 −34.843 

4800 917.430 2494.607 1718.154 3726.976 341.224 3194.645 −34.764 

4900 917.973 2513.530 1734.194 3818.746 335.598 3254.074 −34.688 

5000 918.484 2532.080 1749.967 3910.569 329.704 3313.787 −34.618 

497
 
3.241. Dibenzo[fg,op]naphthacene
 

Other names: Dibenzo[e,l]pyrene 

4,5,9,10-Dibenzopyrene 

1,2:6,7-Dibenzpyrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 192-51-8 

Point Group: D2h 

Length: 13.79 Å 

Width: 10.41 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.325 

Cartesian coordinates:

C -4.9036 0.7081 0.0000 C 1.1967 -2.8320 0.0000 H -3.7048 -2.4815 0.0000

C -4.9063 -0.6896 0.0000 C 0.0014 0.7218 0.0000 H -3.6954 2.4954 0.0000

C -3.7105 -1.3807 0.0000 C -0.0014 -0.7217 0.0000 H 2.1633 3.3733 0.0000

C -3.7053 1.3947 0.0000 C 1.2173 -1.4338 0.0000 H 0.0087 4.6174 0.0000

C -2.4788 0.7069 0.0000 C 1.2227 1.4292 0.0000 H -2.1506 3.3813 0.0000

C -2.4814 -0.6976 0.0000 C 2.4814 0.6976 0.0000 H -2.1634 -3.3732 0.0000

C -1.2173 1.4338 0.0000 C 2.4788 -0.7070 0.0000 H -0.0087 -4.6174 0.0000

C 1.2074 2.8275 0.0000 C 3.7053 -1.3947 0.0000 H 2.1505 -3.3815 0.0000

C 0.0066 3.5224 0.0000 C 4.9037 -0.7081 0.0000 H 3.6954 -2.4954 0.0000

C -1.1967 2.8320 0.0000 C 4.9063 0.6896 0.0000 H 5.8517 -1.2555 0.0000

C -1.2227 -1.4292 0.0000 C 3.7105 1.3807 0.0000 H 5.8564 1.2334 0.0000

C -1.2074 -2.8275 0.0000 H -5.8517 1.2555 0.0000 H 3.7048 2.4815 0.0000

C -0.0067 -3.5224 0.0000 H -5.8564 -1.2334 0.0000

498
 
Table 3.241: Table of 

Dibenzo[fg,op]naphthacene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

97.679 

191.731 

246.692 

S ◦

0.0 

327.705 

422.624 

471.262 

− G◦−H◦(298 K) 

T

∞

711.289 

543.262 

523.974 

H◦(T) − H◦(Tr) 

−44.636 

−38.358 

−24.128 

−13.178 

Δf H◦

372.908 

396.610 

384.159 

378.232 

Δf G◦

372.908 

436.633 

481.604 

506.651 

log Kf

∞

−228.069 

−125.780 

−105.857 

298.15 300.602 519.329 519.329 0.000 372.908 531.879 −93.181 

300 

350 

400 

450 

500 

302.655 

356.760 

407.137 

452.901 

493.883 

521.194 

571.950 

622.926 

673.569 

723.449 

519.334 

523.219 

532.497 

545.364 

560.686 

0.558 

17.056 

36.171 

57.692 

81.381 

372.711 

367.762 

363.431 

359.653 

356.356 

532.864 

559.959 

587.710 

615.976 

644.655 

−92.778 

−83.568 

−76.745 

−71.499 

−67.345 

600 

700 

800 

900 

1000 

562.717 

617.216 

660.954 

696.618 

726.098 

819.827 

910.822 

996.198 

1076.175 

1151.144 

595.914 

634.468 

674.407 

714.653 

754.593 

134.347 

193.447 

257.433 

325.370 

396.551 

350.947 

346.929 

344.139 

342.418 

341.619 

702.849 

761.841 

821.309 

881.056 

940.955 

−61.187 

−56.848 

−53.625 

−51.134 

−49.149 

1100 

1200 

1300 

1400 

1500 

750.730 

771.490 

789.113 

804.167 

817.101 

1221.538 

1287.776 

1350.242 

1409.287 

1465.221 

793.876 

832.302 

869.764 

906.212 

941.631 

470.428 

546.568 

624.622 

704.305 

785.385 

341.568 

342.138 

343.168 

344.544 

346.191 

1000.905 

1060.816 

1120.669 

1180.433 

1240.090 

−47.528 

−46.175 

−45.028 

−44.042 

−43.183 

1600 

1700 

1800 

1900 

2000 

828.272 

837.969 

846.428 

853.839 

860.362 

1518.321 

1568.832 

1616.974 

1662.941 

1706.907 

976.029 

1009.426 

1041.852 

1073.341 

1103.928 

867.667 

950.990 

1035.220 

1120.241 

1205.958 

347.996 

349.894 

351.817 

353.738 

355.609 

1299.623 

1359.020 

1418.359 

1477.546 

1536.656 

−42.427 

−41.757 

−41.159 

−40.620 

−40.132 

2100 

2200 

2300 

2400 

2500 

866.126 

871.241 

875.797 

879.869 

883.522 

1749.026 

1789.439 

1828.269 

1865.631 

1901.624 

1133.651 

1162.547 

1190.653 

1218.004 

1244.633 

1292.288 

1379.161 

1466.518 

1554.305 

1642.477 

357.361 

358.994 

360.501 

361.821 

362.964 

1595.661 

1654.589 

1713.445 

1772.196 

1830.996 

−39.689 

−39.284 

−38.913 

−38.570 

−38.256 

2600 

2700 

2800 

2900 

3000 

886.809 

889.777 

892.464 

894.905 

897.126 

1936.342 

1969.867 

2002.275 

2033.636 

2064.013 

1270.574 

1295.856 

1320.510 

1344.563 

1368.041 

1730.997 

1819.829 

1908.943 

1998.313 

2087.916 

363.897 

364.625 

365.124 

365.369 

365.397 

1889.651 

1948.338 

2007.021 

2065.644 

2124.285 

−37.963 

−37.692 

−37.441 

−37.205 

−36.986 

3100 

3200 

3300 

3400 

3500 

899.154 

901.010 

902.712 

904.277 

905.719 

2093.463 

2122.040 

2149.792 

2176.764 

2202.998 

1390.969 

1413.370 

1435.268 

1456.682 

1477.632 

2177.732 

2267.742 

2357.929 

2448.280 

2538.780 

365.140 

364.636 

363.867 

362.810 

361.468 

2182.863 

2241.517 

2300.226 

2358.886 

2417.564 

−36.780 

−36.588 

−36.409 

−36.239 

−36.079 

3600 

3700 

3800 

3900 

4000 

907.049 

908.280 

909.420 

910.479 

911.463 

2228.532 

2253.401 

2277.638 

2301.275 

2324.339 

1498.137 

1518.215 

1537.882 

1557.155 

1576.047 

2629.420 

2720.187 

2811.072 

2902.068 

2993.166 

359.860 

357.959 

355.742 

353.244 

350.452 

2476.363 

2535.225 

2594.089 

2652.970 

2712.041 

−35.930 

−35.790 

−35.658 

−35.532 

−35.415 

4100 

4200 

4300 

4400 

4500 

912.379 

913.234 

914.033 

914.780 

915.481 

2346.856 

2368.853 

2390.351 

2411.373 

2431.939 

1594.574 

1612.748 

1630.583 

1648.090 

1665.281 

3084.358 

3175.640 

3267.003 

3358.444 

3449.958 

347.334 

343.914 

340.180 

336.140 

331.806 

2771.121 

2830.272 

2889.429 

2948.758 

3008.232 

−35.304 

−35.199 

−35.099 

−35.005 

−34.918 

4600 

4700 

4800 

4900 

5000 

916.137 

916.754 

917.334 

917.880 

918.395 

2452.067 

2471.777 

2491.084 

2510.004 

2528.553 

1682.167 

1698.759 

1715.065 

1731.096 

1746.860 

3541.539 

3633.184 

3724.889 

3816.650 

3908.464 

327.133 

322.134 

316.850 

311.215 

305.312 

3067.812 

3127.397 

3187.185 

3246.967 

3307.033 

−34.835 

−34.756 

−34.683 

−34.612 

−34.548 

499
 
3.242. Benzo[b]perylene
 

Other names: 2,3-Benzoperylene 

Dibenzo[de,op]naphthacene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 197-70-6 

Point Group: Cs 

Length: 14.28 Å 

Width: 10.33 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.383 

Cartesian coordinates:

C 4.9866 -1.6056 0.0000 C 1.7545 1.1522 0.0000 H 4.3949 1.7600 0.0000

C 5.2456 -0.2243 0.0000 C 1.9781 2.5444 0.0000 H 3.4812 -3.1416 0.0000

C 4.2051 0.6757 0.0000 C 0.9193 3.4241 0.0000 H 1.0808 -2.7135 0.0000

C 3.6903 -2.0659 0.0000 C -0.3935 2.9410 0.0000 H -2.9221 3.0283 0.0000

C 2.6108 -1.1543 0.0000 C -0.6491 1.5771 0.0000 H -5.2513 2.1696 0.0000

C 2.8664 0.2273 0.0000 C -1.1733 -1.2597 0.0000 H -5.6887 -0.2800 0.0000

C 1.2604 -1.6258 0.0000 C -2.2550 -0.3295 0.0000 H 3.0164 2.9100 0.0000

C 0.2024 -0.7625 0.0000 C -3.5814 -0.8120 0.0000 H 1.0973 4.5044 0.0000

C -2.0237 1.0779 0.0000 C -3.8202 -2.2121 0.0000 H -1.2381 3.6472 0.0000

C -3.0997 1.9418 0.0000 C -2.7695 -3.0894 0.0000 H -4.8547 -2.5738 0.0000

C -4.4218 1.4549 0.0000 C -1.4432 -2.6128 0.0000 H -2.9456 -4.1702 0.0000

C -4.6635 0.1071 0.0000 H 5.8243 -2.3106 0.0000 H -0.6088 -3.3311 0.0000

C 0.4343 0.6615 0.0000 H 6.2816 0.1297 0.0000

500
 
Table 3.242: Table of thermodynamic data as a function of temperature for Benzo[b]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.710 394.262 394.262 ∞

100 97.652 341.208 725.747 −38.454 417.868 456.541 −238.467 

200 192.227 436.278 557.271 −24.198 405.441 500.156 −130.625 

250 247.433 485.055 537.926 −13.218 399.546 524.516 −109.589 

298.15 301.492 533.266 533.266 0.000 394.262 549.077 −96.194 

300 303.549 535.138 533.272 0.560 394.066 550.037 −95.768 

350 357.713 586.037 537.168 17.104 389.164 576.430 −86.026 

400 408.087 637.140 546.472 36.267 384.880 603.474 −78.804 

450 453.814 687.893 559.371 57.835 381.149 631.026 −73.246 

500 494.747 737.867 574.730 81.568 377.896 658.986 −68.842 

600 563.486 834.393 610.033 134.616 372.569 715.731 −62.309 

700 617.911 925.501 648.660 193.789 368.624 773.261 −57.700 

800 661.597 1010.966 688.665 257.841 365.901 831.256 −54.274 

900 697.219 1091.016 728.971 325.840 364.242 889.522 −51.625 

1000 726.663 1166.047 768.968 397.080 363.501 947.934 −49.514 

1100 751.262 1236.493 808.301 471.012 363.505 1006.391 −47.789 

1200 771.990 1302.776 846.773 547.203 364.126 1064.804 −46.349 

1300 789.582 1365.281 884.277 625.305 365.205 1123.155 −45.128 

1400 804.606 1424.360 920.764 705.034 366.626 1181.414 −44.078 

1500 817.511 1480.323 956.219 786.156 368.316 1239.562 −43.165 

1600 828.655 1533.448 990.650 868.478 370.160 1297.584 −42.361 

1700 838.326 1583.982 1024.077 951.838 372.095 1355.466 −41.648 

1800 846.761 1632.144 1056.532 1036.102 374.052 1413.290 −41.012 

1900 854.150 1678.128 1088.046 1121.155 376.006 1470.959 −40.439 

2000 860.652 1722.109 1118.658 1206.902 377.907 1528.549 −39.921 

2100 866.397 1764.242 1148.404 1293.260 379.687 1586.034 −39.450 

2200 871.495 1804.667 1177.322 1380.160 381.346 1643.440 −39.019 

2300 876.034 1843.509 1205.447 1467.541 382.878 1700.772 −38.625 

2400 880.092 1880.880 1232.817 1555.351 384.221 1757.999 −38.261 

2500 883.731 1916.882 1259.464 1643.545 385.385 1815.273 −37.927 

2600 887.006 1951.607 1285.421 1732.085 386.339 1872.402 −37.616 

2700 889.962 1985.139 1310.719 1820.936 387.086 1929.562 −37.329 

2800 892.639 2017.554 1335.387 1910.068 387.603 1986.718 −37.062 

2900 895.069 2048.921 1359.454 1999.455 387.864 2043.812 −36.812 

3000 897.282 2079.304 1382.945 2089.075 387.908 2100.925 −36.580 

3100 899.302 2108.759 1405.886 2178.905 387.667 2157.973 −36.361 

3200 901.150 2137.340 1428.300 2268.929 387.177 2215.097 −36.157 

3300 902.845 2165.096 1450.208 2359.130 386.422 2272.276 −35.966 

3400 904.403 2192.072 1471.633 2449.494 385.377 2329.405 −35.786 

3500 905.838 2218.310 1492.593 2540.007 384.047 2386.553 −35.617 

3600 907.163 2243.847 1513.108 2630.657 382.451 2443.820 −35.458 

3700 908.388 2268.719 1533.196 2721.436 380.561 2501.150 −35.309 

3800 909.523 2292.959 1552.872 2812.332 378.355 2558.482 −35.168 

3900 910.577 2316.598 1572.153 2903.338 375.867 2615.831 −35.034 

4000 911.557 2339.665 1591.053 2994.445 373.085 2673.370 −34.910 

4100 912.469 2362.185 1609.588 3085.647 369.976 2730.917 −34.792 

4200 913.320 2384.183 1627.770 3176.937 366.564 2788.535 −34.680 

4300 914.115 2405.684 1645.612 3268.309 362.839 2846.159 −34.573 

4400 914.859 2426.707 1663.126 3359.758 358.807 2903.955 −34.474 

4500 915.556 2447.275 1680.324 3451.279 354.481 2961.895 −34.380 

4600 916.210 2467.405 1697.216 3542.868 349.816 3019.942 −34.292 

4700 916.824 2487.116 1713.814 3634.520 344.824 3077.993 −34.207 

4800 917.401 2506.424 1730.126 3726.231 339.546 3136.247 −34.129 

4900 917.945 2525.346 1746.162 3817.999 333.918 3194.494 −34.053 

5000 918.457 2543.896 1761.932 3909.819 328.021 3253.026 −33.983 

501
 
3.243. Dibenzo[c,mno]chrysene
 

Other names: Naphtho[1,2-a]pyrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 196-28-1 

Point Group: C1 

Length: 14.40 Å 

Width: 9.455 Å 

Breadth: 4.792 Å 

L/B Ratio: 1.523 

Cartesian coordinates:

C -5.0921 -1.5865 -0.2660 C 3.5477 1.9652 -0.3347 H -1.8007 -2.2740 -0.7599

C -5.0001 -0.2588 0.0812 C 3.6475 0.5340 -0.1739 H -4.0027 -3.3411 -0.9080

C -2.6926 -1.6944 -0.4861 C 4.8820 -0.1112 -0.1975 H -4.6292 2.3305 0.5629

C -3.9262 -2.2988 -0.5809 C 4.9591 -1.4923 -0.0214 H -2.4657 3.5409 0.3921

C -2.5551 -0.3515 -0.0685 C 3.8133 -2.2407 0.1883 H -0.1416 3.5710 -0.0092

C -3.7427 0.3787 0.1482 C -0.0037 -0.3347 0.1488 H 2.2705 3.6719 -0.3974

C -3.6921 1.7954 0.3713 C 1.1805 0.4198 0.0188 H 4.4739 2.5311 -0.4872

C -2.5129 2.4500 0.2927 C 2.4643 -0.2216 0.0185 H 5.7974 0.4709 -0.3537

C -1.2708 0.3195 0.0632 C 2.5582 -1.6148 0.2139 H 5.9364 -1.9859 -0.0451

C -1.2822 1.7300 0.1086 C 1.3526 -2.3501 0.4603 H 3.8790 -3.3245 0.3363

C -0.0918 2.4747 0.0016 C 0.1445 -1.7375 0.4318 H 1.4349 -3.4198 0.6855

C 1.1283 1.8362 -0.0998 H -6.0659 -2.0837 -0.3176 H -0.7556 -2.3261 0.6562

C 2.3500 2.5840 -0.2889 H -5.9048 0.3223 0.2945

502
 
Table 3.243: Table of thermodynamic data as a function of temperature for Dibenzo[c,mno]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.035 393.881 393.881 ∞

100 94.137 330.036 711.291 −38.126 417.816 457.606 −239.024 

200 190.724 423.219 543.871 −24.130 405.129 502.456 −131.225 

250 246.805 471.761 524.566 −13.201 399.182 527.476 −110.208 

298.15 301.395 519.911 519.911 0.000 393.881 552.679 −96.825 

300 303.467 521.782 519.917 0.559 393.686 553.663 −96.399 

350 357.939 572.694 523.813 17.108 388.788 580.724 −86.667 

400 408.473 623.839 533.121 36.287 384.520 608.434 −79.452 

450 454.276 674.642 546.028 57.876 380.810 636.650 −73.899 

500 495.240 724.667 561.399 81.634 377.581 665.272 −69.499 

600 563.981 821.284 596.732 134.731 372.304 723.332 −62.970 

700 618.388 912.467 635.391 193.953 368.407 782.168 −58.365 

800 662.052 997.994 675.430 258.052 365.731 841.464 −54.941 

900 697.654 1078.097 715.769 326.095 364.117 901.024 −52.293 

1000 727.077 1153.173 755.796 397.377 363.419 960.726 −50.182 

1100 751.654 1223.657 795.158 471.350 363.462 1020.469 −48.457 

1200 772.360 1289.973 833.657 547.579 364.122 1080.163 −47.017 

1300 789.930 1352.507 871.186 625.717 365.237 1139.793 −45.797 

1400 804.933 1411.611 907.697 705.480 366.691 1199.328 −44.747 

1500 817.817 1467.596 943.174 786.633 368.413 1258.750 −43.833 

1600 828.940 1520.740 977.625 868.985 370.287 1318.044 −43.029 

1700 838.593 1571.291 1011.072 952.372 372.249 1377.196 −42.315 

1800 847.009 1619.467 1043.544 1036.662 374.232 1436.288 −41.679 

1900 854.382 1665.464 1075.075 1121.740 376.210 1495.224 −41.106 

2000 860.869 1709.457 1105.702 1207.509 378.133 1554.080 −40.588 

2100 866.600 1751.600 1135.463 1293.888 379.935 1612.829 −40.116 

2200 871.684 1792.034 1164.394 1380.807 381.613 1671.499 −39.686 

2300 876.212 1830.884 1192.533 1468.206 383.163 1730.094 −39.291 

2400 880.258 1868.262 1219.915 1556.034 384.523 1788.583 −38.927 

2500 883.887 1904.271 1246.573 1644.244 385.704 1847.119 −38.593 

2600 887.153 1939.002 1272.541 1732.799 386.673 1905.508 −38.281 

2700 890.101 1972.540 1297.850 1821.664 387.434 1963.928 −37.994 

2800 892.769 2004.960 1322.528 1910.810 387.964 2022.344 −37.727 

2900 895.192 2036.331 1346.604 2000.210 388.238 2080.698 −37.477 

3000 897.398 2066.718 1370.104 2089.841 388.295 2139.069 −37.244 

3100 899.411 2096.176 1393.053 2179.683 388.065 2197.375 −37.025 

3200 901.254 2124.761 1415.474 2269.718 387.585 2255.758 −36.821 

3300 902.943 2152.520 1437.390 2359.929 386.840 2314.194 −36.630 

3400 904.496 2179.499 1458.822 2450.302 385.805 2372.581 −36.450 

3500 905.927 2205.739 1479.790 2540.824 384.484 2430.986 −36.280 

3600 907.247 2231.279 1500.311 2631.483 382.897 2489.510 −36.121 

3700 908.469 2256.153 1520.405 2722.270 381.016 2548.097 −35.972 

3800 909.600 2280.396 1540.087 2813.174 378.817 2606.685 −35.831 

3900 910.650 2304.037 1559.373 2904.187 376.337 2665.290 −35.697 

4000 911.627 2327.105 1578.280 2995.302 373.561 2724.085 −35.572 

4100 912.536 2349.627 1596.819 3086.511 370.459 2782.888 −35.454 

4200 913.384 2371.627 1615.006 3177.807 367.055 2841.762 −35.342 

4300 914.177 2393.129 1632.853 3269.186 363.335 2900.642 −35.235 

4400 914.918 2414.154 1650.372 3360.641 359.309 2959.693 −35.135 

4500 915.613 2434.722 1667.574 3452.168 354.989 3018.888 −35.042 

4600 916.264 2454.854 1684.471 3543.762 350.329 3078.190 −34.953 

4700 916.876 2474.566 1701.072 3635.419 345.343 3137.496 −34.869 

4800 917.451 2493.875 1717.389 3727.136 340.070 3197.005 −34.790 

4900 917.993 2512.798 1733.429 3818.908 334.447 3256.507 −34.714 

5000 918.504 2531.349 1749.203 3910.733 328.555 3316.294 −34.644 

503
 
3.244. Dibenzo[de,mn]naphthacene
 

Other names: Zethrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 214-63-1 

Point Group: C2h 

Length: 14.29 Å 

Width: 9.499 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.504 

Cartesian coordinates:

C 4.5196 -1.9961 0.0000 C 3.9492 0.3566 0.0000 H 2.8596 -3.3904 0.0000

C 4.9151 -0.6827 0.0000 C 4.3364 1.7236 0.0000 H 0.4925 -2.7318 0.0000

C 3.1525 -2.3344 0.0000 C 3.3843 2.7076 0.0000 H -0.4924 2.7318 0.0000

C 2.1892 -1.3448 0.0000 C 2.0130 2.3792 0.0000 H -2.8595 3.3904 0.0000

C 0.7805 -1.6675 0.0000 C 1.5982 1.0629 0.0000 H -5.2654 2.7979 0.0000

C -0.1779 -0.7087 0.0000 C -1.5983 -1.0630 0.0000 H -5.9785 0.4182 0.0000

C 0.1779 0.7086 0.0000 C -2.5781 -0.0260 0.0000 H 5.4034 1.9727 0.0000

C -0.7804 1.6675 0.0000 C -3.9492 -0.3566 0.0000 H 3.6760 3.7631 0.0000

C -2.1892 1.3447 0.0000 C -4.3364 -1.7235 0.0000 H 1.2600 3.1824 0.0000

C -3.1524 2.3344 0.0000 C -3.3844 -2.7076 0.0000 H -5.4035 -1.9726 0.0000

C -4.5195 1.9961 0.0000 C -2.0131 -2.3792 0.0000 H -3.6760 -3.7631 0.0000

C -4.9150 0.6827 0.0000 H 5.2655 -2.7979 0.0000 H -1.2601 -3.1824 0.0000

C 2.5781 0.0260 0.0000 H 5.9785 -0.4181 0.0000

504
 
Table 3.244: Table of 

Dibenzo[de,mn]naphthacene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

96.519 

192.148 

247.817 

S ◦

0.0 

331.517 

426.106 

474.918 

− G◦−H◦(298 K) 

T

∞

715.760 

547.268 

527.891 

H◦(T) − H◦(Tr) 

−44.528 

−38.424 

−24.232 

−13.243 

Δf H◦

431.306 

454.942 

442.452 

436.565 

Δf G◦

431.306 

494.584 

539.201 

564.070 

log Kf

∞

−258.339 

−140.822 

−117.853 

298.15 302.132 523.222 523.222 0.000 431.306 589.117 −103.209 

300 

350 

400 

450 

500 

304.195 

358.467 

408.856 

454.554 

495.441 

525.097 

576.106 

627.311 

678.154 

728.203 

523.228 

527.132 

536.455 

549.381 

564.768 

0.561 

17.141 

36.342 

57.948 

81.717 

431.112 

426.245 

422.000 

418.306 

415.090 

590.094 

616.987 

644.525 

672.566 

701.012 

−102.742 

−92.078 

−84.165 

−78.068 

−73.233 

600 

700 

800 

900 

1000 

564.086 

618.442 

662.079 

697.666 

727.080 

824.848 

916.043 

1001.575 

1081.680 

1156.756 

600.132 

638.816 

678.873 

719.228 

759.267 

134.829 

194.059 

258.162 

326.207 

397.490 

409.827 

405.938 

403.266 

401.653 

400.956 

758.717 

817.196 

876.134 

935.336 

994.680 

−66.051 

−60.979 

−57.204 

−54.284 

−51.956 

1100 

1200 

1300 

1400 

1500 

751.653 

772.357 

789.925 

804.928 

817.811 

1227.241 

1293.556 

1356.090 

1415.194 

1471.178 

798.639 

837.147 

874.683 

911.200 

946.682 

471.462 

547.691 

625.829 

705.591 

786.744 

400.999 

401.659 

402.773 

404.228 

405.948 

1054.064 

1113.400 

1172.672 

1231.848 

1290.912 

−50.052 

−48.464 

−47.118 

−45.960 

−44.953 

1600 

1700 

1800 

1900 

2000 

828.935 

838.588 

847.005 

854.378 

860.865 

1524.322 

1574.873 

1623.049 

1669.046 

1713.038 

981.138 

1014.589 

1047.065 

1078.599 

1109.229 

869.095 

952.482 

1036.771 

1121.848 

1207.617 

407.822 

409.784 

411.767 

413.744 

415.667 

1349.847 

1408.641 

1467.375 

1525.953 

1584.451 

−44.067 

−43.281 

−42.581 

−41.951 

−41.381 

2100 

2200 

2300 

2400 

2500 

866.596 

871.681 

876.209 

880.255 

883.885 

1755.181 

1795.615 

1834.464 

1871.843 

1907.851 

1138.993 

1167.926 

1196.067 

1223.451 

1250.111 

1293.996 

1380.915 

1468.314 

1556.141 

1644.351 

417.467 

419.145 

420.695 

422.055 

423.235 

1642.842 

1701.154 

1759.391 

1817.521 

1875.699 

−40.863 

−40.390 

−39.956 

−39.557 

−39.190 

2600 

2700 

2800 

2900 

3000 

887.150 

890.098 

892.767 

895.190 

897.396 

1942.583 

1976.120 

2008.540 

2039.911 

2070.297 

1276.081 

1301.390 

1326.070 

1350.147 

1373.649 

1732.905 

1821.770 

1910.916 

2000.315 

2089.946 

424.204 

424.965 

425.495 

425.769 

425.825 

1933.731 

1991.793 

2049.851 

2107.846 

2165.860 

−38.848 

−38.533 

−38.240 

−37.966 

−37.710 

3100 

3200 

3300 

3400 

3500 

899.410 

901.252 

902.942 

904.495 

905.925 

2099.756 

2128.341 

2156.100 

2183.079 

2209.319 

1396.599 

1419.021 

1440.938 

1462.371 

1483.339 

2179.788 

2269.823 

2360.034 

2450.406 

2540.928 

425.595 

425.115 

424.370 

423.335 

422.014 

2223.808 

2281.833 

2339.911 

2397.940 

2455.987 

−37.470 

−37.246 

−37.037 

−36.839 

−36.653 

3600 

3700 

3800 

3900 

4000 

907.246 

908.467 

909.599 

910.649 

911.626 

2234.858 

2259.733 

2283.975 

2307.616 

2330.684 

1503.862 

1523.956 

1543.639 

1562.926 

1581.833 

2631.588 

2722.374 

2813.278 

2904.291 

2995.406 

420.426 

418.545 

416.346 

413.866 

411.090 

2514.152 

2572.382 

2630.612 

2688.859 

2747.296 

−36.479 

−36.315 

−36.160 

−36.012 

−35.875 

4100 

4200 

4300 

4400 

4500 

912.535 

913.383 

914.176 

914.917 

915.612 

2353.206 

2375.206 

2396.708 

2417.733 

2438.302 

1600.373 

1618.561 

1636.408 

1653.928 

1671.130 

3086.614 

3177.911 

3269.289 

3360.744 

3452.271 

407.988 

404.583 

400.863 

396.838 

392.517 

2805.741 

2864.257 

2922.779 

2981.472 

3040.309 

−35.745 

−35.622 

−35.504 

−35.394 

−35.290 

4600 

4700 

4800 

4900 

5000 

916.263 

916.875 

917.451 

917.992 

918.503 

2458.433 

2478.145 

2497.455 

2516.377 

2534.928 

1688.028 

1704.630 

1720.946 

1736.987 

1752.761 

3543.865 

3635.522 

3727.239 

3819.011 

3910.836 

387.857 

382.871 

377.598 

371.975 

366.083 

3099.253 

3158.201 

3217.352 

3276.497 

3335.925 

−35.192 

−35.099 

−35.011 

−34.927 

−34.849 

505
 
3.245. Naphtho[2,1,8-qra]naphthacene
 

Other names: Naphtho[2,3-a]pyrene 

Naphtho[2,3-b]pyrene 

Naphtho[2'

.3',1.2]pyrene 

Naphtho[8,1,2-cde]naphthacene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 196-42-9 

Point Group: Cs 

Length: 16.09 Å 

Width: 9.541 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.687 

Cartesian coordinates:

C 5.7638 -1.2075 0.0000 C -3.4649 2.2246 0.0000 H 5.2484 2.1759 0.0000

C 6.0486 0.1881 0.0000 C -3.8073 0.8172 0.0000 H 4.2485 -2.7227 0.0000

C 5.0389 1.1002 0.0000 C -5.1269 0.3919 0.0000 H 2.8391 2.6649 0.0000

C 4.4773 -1.6510 0.0000 C -5.4288 -0.9766 0.0000 H 1.8307 -2.2322 0.0000

C 3.3889 -0.7206 0.0000 C -4.4235 -1.9196 0.0000 H 0.4631 3.1690 0.0000

C 3.6726 0.6708 0.0000 C -0.3713 -0.6711 0.0000 H -1.9280 3.6987 0.0000

C 2.6194 1.5900 0.0000 C -1.3923 0.2774 0.0000 H -4.2887 2.9478 0.0000

C 2.0599 -1.1543 0.0000 C -2.7600 -0.1423 0.0000 H -5.9400 1.1266 0.0000

C 1.0061 -0.2401 0.0000 C -3.0720 -1.5170 0.0000 H -6.4772 -1.2932 0.0000

C 1.2924 1.1540 0.0000 C -2.0063 -2.4703 0.0000 H -4.6636 -2.9888 0.0000

C 0.2182 2.0994 0.0000 C -0.7096 -2.0598 0.0000 H -2.2586 -3.5367 0.0000

C -1.0843 1.6837 0.0000 H 6.5999 -1.9145 0.0000 H 0.1177 -2.7862 0.0000

C -2.1814 2.6321 0.0000 H 7.0949 0.5108 0.0000

506
 
Table 3.245: Table of thermodynamic data as a function of temperature for Naphtho[2,1,8­

qra]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.157 386.402 386.402 ∞

100 94.821 331.880 713.823 −38.194 410.267 449.873 −234.985 

200 191.052 425.436 546.173 −24.147 397.632 494.515 −129.151 

250 246.978 474.034 526.858 −13.206 391.697 519.423 −108.525 

298.15 301.418 522.202 522.202 0.000 386.402 544.516 −95.395 

300 303.484 524.072 522.207 0.560 386.206 545.496 −94.977 

350 357.807 574.976 526.103 17.105 381.305 572.442 −85.431 

400 408.215 626.094 535.408 36.274 377.027 600.039 −78.355 

450 453.926 676.862 548.310 57.848 373.302 628.143 −72.911 

500 494.834 726.846 563.673 81.587 370.054 656.655 −68.599 

600 563.543 823.385 598.984 134.641 364.734 714.501 −62.202 

700 617.983 914.503 637.617 193.820 360.795 773.131 −57.691 

800 661.706 999.979 677.628 257.881 358.081 832.225 −54.338 

900 697.370 1080.045 717.941 325.894 356.435 891.589 −51.745 

1000 726.850 1155.094 757.944 397.150 355.711 951.098 −49.679 

1100 751.476 1225.559 797.285 471.102 355.735 1010.649 −47.991 

1200 772.222 1291.861 835.764 547.316 356.379 1070.154 −46.582 

1300 789.823 1354.386 873.276 625.442 357.481 1129.596 −45.387 

1400 804.850 1413.482 909.771 705.195 358.927 1188.943 −44.359 

1500 817.754 1469.462 945.235 786.341 360.641 1248.179 −43.465 

1600 828.892 1522.603 979.674 868.687 362.509 1307.286 −42.678 

1700 838.557 1573.151 1013.109 952.071 364.467 1366.252 −41.979 

1800 846.982 1621.325 1045.572 1036.357 366.448 1425.158 −41.356 

1900 854.362 1667.321 1077.094 1121.432 368.423 1483.908 −40.795 

2000 860.855 1711.313 1107.713 1207.200 370.345 1542.578 −40.287 

2100 866.591 1753.456 1137.466 1293.578 372.145 1601.142 −39.825 

2200 871.678 1793.890 1166.391 1380.496 373.822 1659.626 −39.404 

2300 876.208 1832.739 1194.524 1467.895 375.372 1718.036 −39.017 

2400 880.257 1870.117 1221.900 1555.722 376.732 1776.339 −38.660 

2500 883.888 1906.126 1248.553 1643.933 377.912 1834.690 −38.333 

2600 887.155 1940.858 1274.516 1732.488 378.881 1892.894 −38.028 

2700 890.103 1974.395 1299.820 1821.353 379.643 1951.128 −37.746 

2800 892.773 2006.815 1324.494 1910.499 380.174 2009.358 −37.484 

2900 895.196 2038.187 1348.566 1999.899 380.448 2067.526 −37.239 

3000 897.403 2068.573 1372.063 2089.531 380.505 2125.712 −37.011 

3100 899.416 2098.032 1395.008 2179.373 380.275 2183.833 −36.797 

3200 901.259 2126.617 1417.427 2269.409 379.796 2242.030 −36.597 

3300 902.949 2154.376 1439.340 2359.620 379.052 2300.281 −36.410 

3400 904.502 2181.355 1460.769 2449.994 378.017 2358.482 −36.233 

3500 905.932 2207.596 1481.734 2540.516 376.697 2416.701 −36.067 

3600 907.253 2233.135 1502.253 2631.177 375.110 2475.039 −35.911 

3700 908.474 2258.010 1522.344 2721.964 373.229 2533.441 −35.765 

3800 909.605 2282.253 1542.024 2812.868 371.031 2591.844 −35.627 

3900 910.656 2305.894 1561.309 2903.882 368.552 2650.263 −35.496 

4000 911.632 2328.962 1580.213 2994.997 365.777 2708.872 −35.374 

4100 912.541 2351.484 1598.751 3086.206 362.675 2767.489 −35.258 

4200 913.390 2373.484 1616.936 3177.503 359.271 2826.178 −35.148 

4300 914.182 2394.986 1634.781 3268.882 355.552 2884.871 −35.044 

4400 914.923 2416.011 1652.298 3360.338 351.526 2943.737 −34.946 

4500 915.617 2436.580 1669.499 3451.865 347.207 3002.746 −34.854 

4600 916.269 2456.712 1686.394 3543.460 342.548 3061.862 −34.768 

4700 916.881 2476.424 1702.994 3635.118 337.561 3120.983 −34.685 

4800 917.456 2495.733 1719.309 3726.835 332.289 3180.306 −34.608 

4900 917.998 2514.656 1735.348 3818.608 326.666 3239.623 −34.534 

5000 918.508 2533.207 1751.121 3910.433 320.775 3299.223 −34.466 

507
 
3.246. Benzo[pqr]picene
 

Other names: Naphtho[2,1-a]pyrene 

Naphtho[3'

,4':3,4]pyrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 189-96-8 

Point Group: Cs 

Length: 15.88 Å 

Width: 9.198 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.726 

Cartesian coordinates:

C 5.1701 -0.7402 0.0000 C -2.7706 2.5214 0.0000 H 5.5628 2.6332 0.0000

C 5.8030 0.4815 0.0000 C -3.4520 1.2478 0.0000 H 3.0731 2.5351 0.0000

C 5.0485 1.6666 0.0000 C -4.8426 1.1644 0.0000 H 1.2229 -3.1252 0.0000

C 3.6738 1.6128 0.0000 C -5.4723 -0.0801 0.0000 H 3.7064 -2.9919 0.0000

C 3.7600 -0.8122 0.0000 C -4.7300 -1.2494 0.0000 H 1.2836 2.4402 0.0000

C 3.0012 0.3712 0.0000 C -2.6823 0.0591 0.0000 H -0.9078 3.5594 0.0000

C 1.7415 -2.1542 0.0000 C -3.3280 -1.1954 0.0000 H -3.3841 3.4296 0.0000

C 3.0937 -2.0831 0.0000 C -2.5268 -2.3874 0.0000 H -5.4435 2.0808 0.0000

C 0.9313 -0.9688 0.0000 C -1.1736 -2.3155 0.0000 H -6.5664 -0.1301 0.0000

C 1.5555 0.2924 0.0000 C -0.4886 -1.0521 0.0000 H -5.2326 -2.2231 0.0000

C 0.7719 1.4641 0.0000 C -1.2510 0.1270 0.0000 H -3.0394 -3.3561 0.0000

C -0.6091 1.3970 0.0000 H 5.7523 -1.6687 0.0000 H -0.5565 -3.2271 0.0000

C -1.4226 2.5916 0.0000 H 6.8964 0.5384 0.0000

508
 
Table 3.246: Table of thermodynamic data as a function of temperature for Benzo[pqr]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.230 369.372 369.372 ∞

100 95.432 332.890 714.985 −38.210 393.223 432.727 −226.029 

200 191.065 426.673 547.340 −24.133 380.617 477.253 −124.643 

250 246.816 475.253 528.038 −13.196 374.678 502.099 −104.906 

298.15 301.181 523.385 523.385 0.000 369.372 527.134 −92.350 

300 303.246 525.254 523.391 0.559 369.176 528.111 −91.950 

350 357.561 576.119 527.284 17.093 364.263 555.000 −82.828 

400 407.994 627.207 536.582 36.250 359.973 582.540 −76.070 

450 453.740 677.950 549.476 57.813 356.238 610.589 −70.874 

500 494.679 727.917 564.830 81.544 352.982 639.047 −66.759 

600 563.425 824.431 600.124 134.585 347.648 696.788 −60.659 

700 617.872 915.531 638.742 193.752 343.698 755.314 −56.361 

800 661.586 1000.993 678.740 257.802 340.973 814.306 −53.168 

900 697.238 1081.044 719.042 325.802 339.314 873.570 −50.700 

1000 726.706 1156.078 759.034 397.044 338.577 932.979 −48.733 

1100 751.324 1226.529 798.364 470.982 338.585 992.432 −47.126 

1200 772.065 1292.817 836.834 547.180 339.213 1051.841 −45.785 

1300 789.666 1355.330 874.337 625.290 340.301 1111.188 −44.647 

1400 804.695 1414.415 910.823 705.028 341.730 1170.441 −43.669 

1500 817.603 1470.384 946.278 786.159 343.429 1229.584 −42.817 

1600 828.746 1523.515 980.709 868.490 345.283 1288.599 −42.068 

1700 838.417 1574.055 1014.138 951.859 347.226 1347.475 −41.402 

1800 846.849 1622.221 1046.593 1036.132 349.193 1406.291 −40.809 

1900 854.235 1668.210 1078.108 1121.194 351.155 1464.952 −40.274 

2000 860.734 1712.196 1108.721 1206.949 353.064 1523.533 −39.790 

2100 866.476 1754.333 1138.468 1293.316 354.853 1582.009 −39.350 

2200 871.570 1794.761 1167.387 1380.223 356.519 1640.406 −38.947 

2300 876.106 1833.606 1195.514 1467.611 358.058 1698.729 −38.579 

2400 880.160 1870.980 1222.885 1555.428 359.408 1756.945 −38.238 

2500 883.796 1906.985 1249.533 1643.629 360.579 1815.210 −37.926 

2600 887.068 1941.713 1275.492 1732.175 361.539 1873.328 −37.635 

2700 890.021 1975.247 1300.791 1821.032 362.292 1931.478 −37.366 

2800 892.695 2007.664 1325.461 1910.170 362.815 1989.623 −37.116 

2900 895.123 2039.033 1349.529 1999.563 363.082 2047.706 −36.882 

3000 897.333 2069.417 1373.021 2089.187 363.132 2105.807 −36.665 

3100 899.350 2098.874 1395.963 2179.023 362.895 2163.844 −36.460 

3200 901.196 2127.457 1418.378 2269.052 362.410 2221.957 −36.269 

3300 902.888 2155.214 1440.288 2359.257 361.659 2280.123 −36.091 

3400 904.445 2182.192 1461.714 2449.625 360.619 2338.241 −35.922 

3500 905.878 2208.430 1482.675 2540.142 359.293 2396.377 −35.763 

3600 907.201 2233.968 1503.191 2630.797 357.701 2454.631 −35.615 

3700 908.424 2258.842 1523.280 2721.579 355.815 2512.950 −35.476 

3800 909.558 2283.083 1542.957 2812.479 353.612 2571.269 −35.344 

3900 910.610 2306.723 1562.239 2903.488 351.128 2629.606 −35.219 

4000 911.589 2329.790 1581.140 2994.598 348.348 2688.132 −35.103 

4100 912.500 2352.311 1599.676 3085.803 345.242 2746.666 −34.992 

4200 913.350 2374.310 1617.859 3177.096 341.834 2805.272 −34.888 

4300 914.144 2395.811 1635.702 3268.471 338.112 2863.883 −34.789 

4400 914.887 2416.836 1653.217 3359.923 334.082 2922.666 −34.696 

4500 915.582 2437.404 1670.415 3451.447 329.759 2981.593 −34.609 

4600 916.235 2457.534 1687.309 3543.038 325.096 3040.627 −34.527 

4700 916.848 2477.246 1703.907 3634.693 320.107 3099.665 −34.448 

4800 917.425 2496.554 1720.220 3726.407 314.832 3158.906 −34.375 

4900 917.967 2515.477 1736.257 3818.176 309.206 3218.141 −34.305 

5000 918.479 2534.027 1752.028 3909.999 303.311 3277.659 −34.241 

509
 
3.247. Benzo[rst]pentaphene
 

Other names: Dibenzo[a,i]pyrene 

Dibenzo[b,h]pyrene 

3,4:9,10-Dibenzopyrene 

1,2:7,8-Dibenzpyrene 

4,5,8,9-Dibenzopyrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 189-55-9 

Point Group: C2v 

Length: 15.90 Å 

Width: 9.198 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.729 

Cartesian coordinates:

C 4.9722 -1.8912 0.0000 C -1.4146 -0.7271 0.0000 H 5.4760 1.4833 0.0000

C 5.6545 -0.6575 0.0000 C -0.6831 -1.9489 0.0000 H 3.0525 -2.8770 0.0000

C 4.9520 0.5207 0.0000 C 0.6800 -1.9500 0.0000 H 3.3565 2.6794 0.0000

C 3.6008 -1.9225 0.0000 C 1.4135 -0.7293 0.0000 H 1.2409 3.9049 0.0000

C 2.8508 -0.7208 0.0000 C 0.7144 0.4839 0.0000 H -1.2349 3.9068 0.0000

C 3.5341 0.5107 0.0000 C -2.8519 -0.7164 0.0000 H -3.3523 2.6846 0.0000

C 2.8016 1.7330 0.0000 C -3.5334 0.5162 0.0000 H -1.2540 -2.8903 0.0000

C 1.4312 1.7282 0.0000 C -4.9512 0.5283 0.0000 H 1.2495 -2.8922 0.0000

C 0.6749 2.9660 0.0000 C -5.6555 -0.6488 0.0000 H -5.4738 1.4917 0.0000

C -0.6703 2.9670 0.0000 C -4.9751 -1.8835 0.0000 H -6.7504 -0.6407 0.0000

C -1.4285 1.7304 0.0000 C -3.6037 -1.9169 0.0000 H -5.5521 -2.8139 0.0000

C -2.7989 1.7373 0.0000 H 5.5479 -2.8225 0.0000 H -3.0568 -2.8722 0.0000

C -0.7136 0.4851 0.0000 H 6.7494 -0.6510 0.0000

510
 
Table 3.247: Table of thermodynamic data as a function of temperature for Benzo[rst]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.371 375.910 375.910 ∞

100 95.937 326.222 709.774 −38.355 399.615 439.786 −229.716 

200 191.828 420.489 541.529 −24.208 387.080 484.953 −126.654 

250 247.570 469.238 522.169 −13.233 381.179 510.104 −106.578 

298.15 301.956 517.504 517.504 0.000 375.910 535.425 −93.802 

300 304.021 519.378 517.510 0.561 375.715 536.413 −93.396 

350 358.361 570.365 521.412 17.133 370.841 563.593 −84.110 

400 408.806 621.560 530.732 36.331 366.592 591.418 −77.230 

450 454.545 672.399 543.654 57.935 362.897 619.747 −71.937 

500 495.462 722.449 559.039 81.705 359.681 648.480 −67.745 

600 564.141 819.101 594.399 134.821 354.422 706.760 −61.528 

700 618.512 910.305 633.081 194.057 350.540 765.814 −57.145 

800 662.155 995.848 673.139 258.167 347.875 825.325 −53.887 

900 697.744 1075.962 713.495 326.220 346.270 885.099 −51.369 

1000 727.158 1151.047 753.536 397.511 345.581 945.014 −49.361 

1100 751.729 1221.539 792.911 471.491 345.632 1004.969 −47.721 

1200 772.430 1287.860 831.421 547.728 346.299 1064.875 −46.352 

1300 789.995 1350.400 868.960 625.872 347.420 1124.716 −45.191 

1400 804.993 1409.508 905.479 705.641 348.881 1184.461 −44.192 

1500 817.873 1465.497 940.964 786.800 350.608 1244.093 −43.322 

1600 828.993 1518.645 975.422 869.157 352.488 1303.597 −42.557 

1700 838.642 1569.199 1008.875 952.550 354.455 1362.958 −41.878 

1800 847.055 1617.378 1041.353 1036.844 356.443 1422.259 −41.272 

1900 854.425 1663.377 1072.890 1121.926 358.425 1481.404 −40.726 

2000 860.909 1707.372 1103.522 1207.700 360.353 1540.468 −40.232 

2100 866.637 1749.517 1133.288 1294.083 362.158 1599.426 −39.783 

2200 871.719 1789.953 1162.223 1381.006 363.840 1658.304 −39.372 

2300 876.245 1828.804 1190.366 1468.408 365.393 1717.107 −38.996 

2400 880.289 1866.184 1217.751 1556.238 366.756 1775.804 −38.649 

2500 883.916 1902.194 1244.413 1644.452 367.940 1834.548 −38.330 

2600 887.180 1936.926 1270.384 1733.010 368.912 1893.145 −38.033 

2700 890.126 1970.465 1295.696 1821.877 369.675 1951.773 −37.759 

2800 892.793 2002.886 1320.377 1911.026 370.209 2010.396 −37.504 

2900 895.215 2034.258 1344.455 2000.428 370.485 2068.957 −37.265 

3000 897.420 2064.645 1367.958 2090.061 370.543 2127.535 −37.043 

3100 899.432 2094.105 1390.909 2179.905 370.315 2186.049 −36.834 

3200 901.273 2122.690 1413.333 2269.942 369.838 2244.639 −36.639 

3300 902.962 2150.450 1435.251 2360.155 369.095 2303.282 −36.457 

3400 904.514 2177.429 1456.685 2450.530 368.062 2361.876 −36.285 

3500 905.943 2203.670 1477.654 2541.054 366.743 2420.488 −36.123 

3600 907.263 2229.210 1498.178 2631.715 365.157 2479.218 −35.972 

3700 908.484 2254.085 1518.273 2722.503 363.277 2538.013 −35.830 

3800 909.614 2278.327 1537.957 2813.409 361.079 2596.808 −35.695 

3900 910.664 2301.969 1557.245 2904.423 358.601 2655.620 −35.567 

4000 911.640 2325.037 1576.153 2995.539 355.827 2714.622 −35.449 

4100 912.549 2347.559 1594.694 3086.749 352.726 2773.631 −35.336 

4200 913.396 2369.560 1612.882 3178.047 349.322 2832.712 −35.229 

4300 914.188 2391.062 1630.730 3269.426 345.604 2891.798 −35.128 

4400 914.929 2412.087 1648.250 3360.883 341.579 2951.056 −35.033 

4500 915.623 2432.656 1665.454 3452.411 337.260 3010.458 −34.944 

4600 916.274 2452.788 1682.352 3544.006 332.602 3069.966 −34.860 

4700 916.886 2472.500 1698.954 3635.664 327.616 3129.479 −34.780 

4800 917.461 2491.810 1715.272 3727.382 322.345 3189.194 −34.705 

4900 918.002 2510.733 1731.313 3819.155 316.722 3248.903 −34.633 

5000 918.512 2529.284 1747.088 3910.981 310.831 3308.896 −34.567 

511
 
3.248. Dibenzo[b,def]chrysene
 

Other names: Dibenzo[a,h]pyrene 

3,4:8,9-Dibenzpyrene 

Formula: C24H14 

Mass: 302.368 g/mol 

CAS Number: 189-64-0 

Point Group: C2h 

Length: 15.88 Å 

Width: 9.202 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.726 

Cartesian coordinates:

C 5.4064 -1.0576 0.0000 C 0.6966 0.1762 0.0000 H 5.0534 2.3393 0.0000

C 5.7598 0.3142 0.0000 C -0.6966 -0.1761 0.0000 H 3.8016 -2.4933 0.0000

C 4.7895 1.2755 0.0000 C -1.0705 -1.5533 0.0000 H 2.6992 2.9627 0.0000

C 4.0926 -1.4317 0.0000 C -0.0315 -2.5534 0.0000 H 0.3325 3.6075 0.0000

C 3.0561 -0.4553 0.0000 C 1.2733 -2.2027 0.0000 H -2.0706 2.9620 0.0000

C 3.4111 0.9127 0.0000 C -3.4110 -0.9127 0.0000 H -2.6990 -2.9627 0.0000

C 2.4068 1.9053 0.0000 C -3.0561 0.4553 0.0000 H -0.3324 -3.6074 0.0000

C 1.0705 1.5533 0.0000 C -4.0927 1.4317 0.0000 H 2.0706 -2.9620 0.0000

C 0.0315 2.5535 0.0000 C -5.4065 1.0575 0.0000 H -3.8016 2.4932 0.0000

C -1.2733 2.2027 0.0000 C -5.7598 -0.3143 0.0000 H -6.2005 1.8114 0.0000

C -1.6796 0.8208 0.0000 C -4.7895 -1.2756 0.0000 H -6.8193 -0.5903 0.0000

C -2.4067 -1.9053 0.0000 H 6.2003 -1.8116 0.0000 H -5.0533 -2.3394 0.0000

C 1.6795 -0.8208 0.0000 H 6.8193 0.5902 0.0000

512
 
Table 3.248: Table of thermodynamic data as a function of temperature for Dibenzo[b,def]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −44.295 385.553 385.553 ∞

100 95.617 326.141 709.089 −38.295 409.318 449.498 −234.789 

200 191.538 420.185 541.082 −24.179 396.751 494.685 −129.196 

250 247.288 468.871 521.745 −13.219 390.836 519.853 −108.615 

298.15 301.638 517.085 517.085 0.000 385.553 545.193 −95.514 

300 303.701 518.957 517.090 0.560 385.358 546.182 −95.097 

350 357.986 569.890 520.989 17.115 380.466 573.384 −85.571 

400 408.381 621.032 530.299 36.293 376.197 601.234 −78.511 

450 454.087 671.818 543.207 57.875 372.480 629.591 −73.079 

500 494.986 721.819 558.576 81.621 369.240 658.354 −68.776 

600 563.664 818.384 593.901 134.690 363.933 716.702 −62.393 

700 618.059 909.516 632.547 193.879 360.005 775.831 −57.892 

800 661.734 995.000 672.569 257.945 357.296 835.424 −54.546 

900 697.357 1075.067 712.891 325.958 355.651 895.286 −51.960 

1000 726.803 1150.112 752.901 397.211 354.924 955.292 −49.898 

1100 751.404 1220.572 792.247 471.157 354.941 1015.342 −48.214 

1200 772.132 1286.866 830.731 547.363 355.577 1075.346 −46.808 

1300 789.723 1349.384 868.246 625.479 356.670 1135.288 −45.615 

1400 804.744 1408.472 904.742 705.222 358.105 1195.135 −44.590 

1500 817.645 1464.445 940.207 786.358 359.809 1254.872 −43.698 

1600 828.783 1517.579 974.646 868.692 361.666 1314.481 −42.913 

1700 838.449 1568.120 1008.082 952.065 363.613 1373.950 −42.215 

1800 846.878 1616.289 1040.544 1036.341 365.583 1433.360 −41.594 

1900 854.261 1662.279 1072.065 1121.406 367.548 1492.614 −41.034 

2000 860.757 1706.266 1102.684 1207.164 369.460 1551.788 −40.528 

2100 866.497 1748.404 1132.436 1293.532 371.250 1610.857 −40.067 

2200 871.589 1788.833 1161.360 1380.441 372.918 1669.847 −39.646 

2300 876.123 1827.679 1189.491 1467.831 374.459 1728.762 −39.261 

2400 880.176 1865.053 1216.866 1555.650 375.811 1787.572 −38.905 

2500 883.811 1901.059 1243.518 1643.853 376.984 1846.429 −38.578 

2600 887.081 1935.787 1269.480 1732.400 377.945 1905.139 −38.274 

2700 890.033 1969.323 1294.782 1821.258 378.699 1963.881 −37.993 

2800 892.706 2001.740 1319.455 1910.397 379.223 2022.619 −37.732 

2900 895.133 2033.109 1343.526 1999.791 379.491 2081.294 −37.487 

3000 897.342 2063.494 1367.021 2089.417 379.542 2139.988 −37.260 

3100 899.359 2092.951 1389.966 2179.253 379.306 2198.617 −37.046 

3200 901.204 2121.534 1412.383 2269.283 378.822 2257.322 −36.846 

3300 902.897 2149.291 1434.295 2359.489 378.072 2316.081 −36.660 

3400 904.452 2176.269 1455.723 2449.858 377.033 2374.791 −36.483 

3500 905.885 2202.508 1476.686 2540.376 375.707 2433.519 −36.318 

3600 907.208 2228.046 1497.204 2631.031 374.116 2492.366 −36.163 

3700 908.431 2252.920 1517.294 2721.814 372.231 2551.277 −36.017 

3800 909.564 2277.161 1536.973 2812.714 370.028 2610.188 −35.879 

3900 910.616 2300.801 1556.257 2903.724 367.545 2669.117 −35.748 

4000 911.594 2323.869 1575.160 2994.835 364.766 2728.236 −35.626 

4100 912.505 2346.390 1593.697 3086.040 361.660 2787.362 −35.511 

4200 913.355 2368.389 1611.881 3177.334 358.253 2846.560 −35.401 

4300 914.148 2389.890 1629.725 3268.710 354.530 2905.763 −35.297 

4400 914.891 2410.914 1647.241 3360.162 350.502 2965.138 −35.200 

4500 915.587 2431.483 1664.441 3451.686 346.179 3024.657 −35.109 

4600 916.239 2451.613 1681.336 3543.278 341.517 3084.283 −35.022 

4700 916.852 2471.325 1697.935 3634.933 336.528 3143.913 −34.940 

4800 917.428 2490.634 1714.249 3726.647 331.253 3203.747 −34.863 

4900 917.971 2509.556 1730.287 3818.417 325.627 3263.573 −34.789 

5000 918.482 2528.107 1746.059 3910.240 319.733 3323.684 −34.722 

513
 
3.249. Tetraphenylene
 

Other names: Tetrabenzocyclooctatetraene 

Formula: C24H16 

Mass: 304.39 g/mol 

CAS Number: 212-74-8 

Point Group: D2d 

Length: 9.781 Å 

Width: 9.738 Å 

Breadth: 8.837 Å 

L/B Ratio: 1.004 

Cartesian coordinates:

C 0.0067 1.3759 0.0242 C 0.4493 3.3465 -4.7307 H 2.2216 3.6377 1.9496

C 0.0297 -0.0284 0.0893 C -0.7606 2.6482 -4.7209 H 2.4379 6.1135 2.0060

C 1.2327 -0.7353 0.1300 C -1.4538 2.4861 -3.5200 H 1.6277 7.4711 0.0636

C 2.4432 -0.0383 0.1182 C -0.9549 3.0012 -2.3109 H 0.6195 6.3272 -1.8995

C 2.4352 1.3568 0.0657 C -1.7676 2.8393 -1.0667 H 1.8944 4.4240 -3.5407

C 1.2316 2.0810 0.0121 C -1.3145 2.0756 0.0329 H 1.0035 3.4803 -5.6628

C 1.2886 3.5751 0.0075 C -2.1585 1.9177 1.1462 H -1.1654 2.2289 -5.6452

C 1.8690 4.2346 1.1050 C -3.4238 2.5058 1.1897 H -2.4014 1.9421 -3.5085

C 1.9917 5.6248 1.1365 C -3.8720 3.2597 0.1025 H -1.8049 1.3249 1.9933

C 1.5398 6.3820 0.0531 C -3.0486 3.4161 -1.0139 H -4.0563 2.3756 2.0712

C 0.9721 5.7393 -1.0486 H -0.9198 -0.5690 0.1000 H -4.8599 3.7263 0.1215

C 0.8327 4.3410 -1.0894 H 1.2229 -1.8273 0.1700 H -3.3950 4.0031 -1.8680

C 0.2690 3.7079 -2.3209 H 3.3932 -0.5775 0.1487

C 0.9504 3.8740 -3.5394 H 3.3794 1.9067 0.0576

514
 
Table 3.249: Table of thermodynamic data as a function of temperature for Tetraphenylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.130 448.333 448.333 ∞

100 111.153 334.726 746.622 −41.190 474.671 524.065 −273.738 

200 205.356 439.010 567.054 −25.609 460.876 578.927 −151.197 

250 261.701 490.818 546.609 −13.948 454.265 609.205 −127.284 

298.15 317.627 541.695 541.695 0.000 448.333 639.598 −112.053 

300 319.763 543.666 541.701 0.590 448.114 640.783 −111.568 

350 376.133 597.230 545.802 18.000 442.628 673.341 −100.489 

400 428.637 650.933 555.589 38.138 437.863 706.625 −92.274 

450 476.284 704.220 569.149 60.782 433.747 740.472 −85.950 

500 518.909 756.651 585.286 85.682 430.199 774.766 −80.938 

600 590.472 857.842 622.355 141.292 424.505 844.245 −73.497 

700 647.225 953.289 662.884 203.284 420.440 914.550 −68.243 

800 692.934 1042.804 704.841 270.370 417.799 985.323 −64.334 

900 730.369 1126.651 747.101 341.595 416.392 1056.347 −61.308 

1000 761.445 1205.261 789.028 416.233 416.046 1127.481 −58.892 

1100 787.512 1279.092 830.258 493.718 416.563 1198.614 −56.916 

1200 809.555 1348.586 870.585 573.601 417.798 1269.652 −55.265 

1300 828.319 1414.146 909.900 655.520 419.573 1340.574 −53.864 

1400 844.385 1476.134 948.152 739.175 421.756 1411.346 −52.657 

1500 858.214 1534.874 985.326 824.322 424.263 1481.953 −51.605 

1600 870.177 1590.653 1021.430 910.756 426.969 1552.376 −50.679 

1700 880.575 1643.726 1056.487 998.306 429.799 1622.603 −49.856 

1800 889.654 1694.321 1090.528 1086.827 432.680 1692.721 −49.120 

1900 897.617 1742.640 1123.588 1176.199 435.580 1762.631 −48.457 

2000 904.631 1788.864 1155.705 1266.319 438.444 1832.412 −47.857 

2100 910.833 1833.154 1186.917 1357.099 441.199 1902.039 −47.310 

2200 916.340 1875.656 1217.264 1448.463 443.843 1971.541 −46.809 

2300 921.247 1916.499 1246.783 1540.347 446.367 2040.923 −46.350 

2400 925.635 1955.801 1275.512 1632.695 448.708 2110.157 −45.925 

2500 929.573 1993.669 1303.486 1725.459 450.872 2179.399 −45.535 

2600 933.118 2030.198 1330.738 1818.596 452.825 2248.453 −45.171 

2700 936.319 2065.475 1357.301 1912.071 454.572 2317.499 −44.834 

2800 939.219 2099.580 1383.205 2005.850 456.087 2386.508 −44.520 

2900 941.852 2132.585 1408.480 2099.906 457.343 2455.416 −44.226 

3000 944.250 2164.556 1433.152 2194.213 458.378 2524.308 −43.951 

3100 946.440 2195.554 1457.248 2288.749 459.122 2593.105 −43.693 

3200 948.444 2225.635 1480.793 2383.494 459.611 2661.945 −43.451 

3300 950.282 2254.848 1503.808 2478.432 459.829 2730.808 −43.224 

3400 951.972 2283.243 1526.317 2573.546 459.751 2799.594 −43.010 

3500 953.529 2310.861 1548.340 2668.822 459.379 2868.370 −42.807 

3600 954.967 2337.743 1569.896 2764.248 458.733 2937.236 −42.617 

3700 956.297 2363.926 1591.004 2859.812 457.785 3006.143 −42.438 

3800 957.529 2389.446 1611.682 2955.504 456.509 3075.021 −42.268 

3900 958.673 2414.333 1631.945 3051.315 454.944 3143.896 −42.107 

4000 959.736 2438.618 1651.809 3147.236 453.073 3212.936 −41.956 

4100 960.727 2462.329 1671.290 3243.259 450.864 3281.960 −41.812 

4200 961.651 2485.491 1690.401 3339.379 448.344 3351.034 −41.675 

4300 962.515 2508.130 1709.156 3435.588 445.497 3420.092 −41.545 

4400 963.323 2530.267 1727.567 3531.880 442.333 3489.304 −41.422 

4500 964.080 2551.924 1745.646 3628.251 438.863 3558.642 −41.307 

4600 964.790 2573.121 1763.405 3724.694 435.043 3628.064 −41.197 

4700 965.457 2593.877 1780.855 3821.207 430.884 3697.472 −41.092 

4800 966.084 2614.210 1798.005 3917.784 426.429 3767.066 −40.993 

4900 966.674 2634.136 1814.866 4014.423 421.611 3836.636 −40.898 

5000 967.231 2653.671 1831.448 4111.118 416.515 3906.479 −40.810 

515
 
3.250. 9H-Benz[5,6]indeno[2,1-c]phenanthrene
 

Formula: C25H16 

Mass: 316.395 g/mol 

CAS Number: 192-84-7 

Point Group: C1 

Length: 13.97 Å 

Width: 11.11 Å 

Breadth: 5.574 Å 

L/B Ratio: 1.257 

Cartesian coordinates:

C -4.6911 2.1099 -0.6101 C 2.8375 -2.7799 -0.2233 H -2.6682 2.7737 -0.8919

C -5.5396 1.0342 -0.2649 C 1.8219 -0.5492 -0.0052 H -3.7086 -2.5142 0.5445

C -5.0124 -0.1892 0.0532 C 2.9320 -1.3765 -0.3029 H -0.7060 1.3566 -0.5921

C -3.3319 1.9433 -0.6251 C 4.1722 -0.7830 -0.7278 H -0.9940 -3.4937 1.5079

C -2.7582 0.6872 -0.2923 C 4.3205 0.5598 -0.7745 H -1.1979 -3.8419 -0.2223

C -3.6072 -0.3891 0.0424 C 2.0734 0.8665 0.1871 H 1.5702 -4.4739 0.2250

C -3.0470 -1.6663 0.3375 C 3.2884 1.4189 -0.2626 H 3.7278 -3.3880 -0.4210

C -1.3432 0.5149 -0.2912 C 3.5277 2.8023 -0.1295 H 4.9841 -1.4511 -1.0382

C -0.8158 -0.6947 0.0665 C 2.6139 3.6070 0.5134 H 5.2413 1.0181 -1.1528

C -1.6925 -1.8059 0.3306 C 1.4571 3.0413 1.0690 H 4.4570 3.2250 -0.5283

C -0.8890 -3.0600 0.4958 C 1.1961 1.6970 0.9146 H 2.7956 4.6817 0.6158

C 0.5691 -1.1874 0.1171 H -5.1351 3.0777 -0.8650 H 0.7642 3.6736 1.6339

C 0.5133 -2.5861 0.2493 H -6.6231 1.1919 -0.2564 H 0.3109 1.2547 1.3905

C 1.6438 -3.3881 0.1103 H -5.6644 -1.0290 0.3187

516
 
Table 3.250: Table of thermodynamic data as a function of temperature for 9H-Benz[5,6]indeno[2,1­

c]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.044 421.290 421.290 ∞

100 105.944 344.619 759.211 −41.459 448.350 496.849 −259.522 

200 207.204 447.442 577.680 −26.048 434.059 551.040 −143.914 

250 266.312 499.972 556.860 −14.222 427.317 581.066 −121.405 

298.15 324.336 551.847 551.847 0.000 421.290 611.239 −107.084 

300 326.544 553.860 551.854 0.602 421.068 612.417 −106.629 

350 384.739 608.610 556.044 18.398 415.497 644.761 −96.223 

400 438.862 663.570 566.051 39.007 410.650 677.844 −88.515 

450 487.984 718.147 579.925 62.200 406.455 711.499 −82.587 

500 531.956 771.882 596.442 87.720 402.829 745.611 −77.892 

600 605.849 875.665 634.406 144.755 396.982 814.748 −70.929 

700 664.481 973.629 675.941 208.381 392.779 884.735 −66.018 

800 711.678 1065.549 718.959 277.271 390.020 955.208 −62.367 

900 750.277 1151.674 762.306 350.431 388.513 1025.946 −59.543 

1000 782.264 1232.430 805.323 427.107 388.082 1096.804 −57.290 

1100 809.044 1308.281 847.634 506.711 388.524 1167.671 −55.447 

1200 831.648 1379.673 889.026 588.777 389.691 1238.447 −53.907 

1300 850.857 1447.019 929.383 672.927 391.398 1309.113 −52.600 

1400 867.279 1510.691 968.652 758.855 393.514 1379.636 −51.474 

1500 881.395 1571.021 1006.816 846.306 395.951 1449.997 −50.492 

1600 893.592 1628.303 1043.884 935.070 398.582 1520.180 −49.628 

1700 904.182 1682.802 1079.878 1024.971 401.331 1590.171 −48.859 

1800 913.421 1734.751 1114.828 1115.862 404.125 1660.060 −48.173 

1900 921.518 1784.359 1148.771 1207.618 406.929 1729.743 −47.553 

2000 928.644 1831.812 1181.745 1300.133 409.690 1799.304 −46.992 

2100 934.942 1877.276 1213.791 1393.319 412.333 1868.716 −46.481 

2200 940.531 1920.901 1244.947 1487.098 414.855 1938.009 −46.013 

2300 945.508 1962.821 1275.254 1581.405 417.248 2007.187 −45.584 

2400 949.958 2003.157 1304.748 1676.182 419.448 2076.222 −45.187 

2500 953.949 2042.019 1333.467 1771.381 421.462 2145.274 −44.822 

2600 957.541 2079.505 1361.444 1866.958 423.255 2214.141 −44.482 

2700 960.783 2115.704 1388.713 1962.877 424.832 2283.009 −44.167 

2800 963.719 2150.700 1415.305 2059.105 426.168 2351.846 −43.873 

2900 966.385 2184.565 1441.251 2155.612 427.233 2420.588 −43.599 

3000 968.813 2217.369 1466.577 2252.374 428.069 2489.322 −43.342 

3100 971.028 2249.173 1491.312 2349.368 428.603 2557.963 −43.100 

3200 973.056 2280.034 1515.480 2446.573 428.872 2626.658 −42.875 

3300 974.915 2310.005 1539.104 2543.973 428.860 2695.385 −42.663 

3400 976.624 2339.135 1562.208 2641.551 428.541 2764.038 −42.463 

3500 978.199 2367.468 1584.813 2739.294 427.919 2832.687 −42.275 

3600 979.653 2395.046 1606.938 2837.187 427.012 2901.438 −42.098 

3700 980.997 2421.906 1628.603 2935.221 425.793 2970.237 −41.931 

3800 982.243 2448.084 1649.825 3033.383 424.236 3039.013 −41.773 

3900 983.399 2473.613 1670.622 3131.666 422.380 3107.791 −41.623 

4000 984.474 2498.524 1691.009 3230.060 420.208 3176.747 −41.483 

4100 985.475 2522.846 1711.003 3328.558 417.688 3245.692 −41.350 

4200 986.409 2546.605 1730.616 3427.153 414.846 3314.694 −41.223 

4300 987.281 2569.826 1749.864 3525.838 411.667 3383.685 −41.103 

4400 988.097 2592.533 1768.758 3624.607 408.161 3452.840 −40.990 

4500 988.862 2614.747 1787.312 3723.456 404.341 3522.132 −40.883 

4600 989.579 2636.489 1805.537 3822.378 400.158 3591.516 −40.782 

4700 990.253 2657.778 1823.444 3921.370 395.626 3660.890 −40.685 

4800 990.887 2678.633 1841.044 4020.428 390.789 3730.462 −40.595 

4900 991.483 2699.070 1858.347 4119.546 385.578 3800.013 −40.508 

5000 992.045 2719.107 1875.362 4218.723 380.080 3869.851 −40.427 

517
 
3.251. 1H-Benz[4,5]indeno[1,2-l]phenanthrene
 

Formula: C25H16 

Mass: 316.395 g/mol 

CAS Number: 873972-33-9 

Point Group: Cs 

Length: 15.10 Å 

Width: 11.22 Å 

Breadth: 4.178 Å 

L/B Ratio: 1.346 

Cartesian coordinates:

C 5.9612 0.1593 0.0000 C -2.8969 -0.9694 0.0000 H 6.0494 -2.0081 0.0000

C 5.1637 1.2710 0.0000 C -4.1059 -1.7001 0.0000 H 3.3737 3.2776 0.0000

C 4.0301 -1.2914 0.0000 C -4.0996 -3.0757 0.0000 H 0.9064 3.0632 0.0000

C 5.3888 -1.1350 0.0000 C -2.8829 -3.7783 0.0000 H 1.1202 -2.1213 0.8895

C 3.1787 -0.1533 0.0000 C -1.6911 -3.0920 0.0000 H 1.1202 -2.1213 -0.8895

C 3.7478 1.1406 0.0000 C -2.8894 0.4793 0.0000 H -5.0567 -1.1456 0.0000

C 2.9065 2.2859 0.0000 C -1.6718 1.1957 0.0000 H -5.0428 -3.6317 0.0000

C 1.5403 2.1675 0.0000 C -1.7114 2.6063 0.0000 H -2.8918 -4.8731 0.0000

C 1.7700 -0.2513 -0.0000 C -2.9097 3.2824 0.0000 H -0.7363 -3.6305 -0.0000

C 0.9573 0.8839 0.0000 C -4.1195 2.5718 0.0000 H -0.7717 3.1736 0.0000

C 0.9281 -1.4917 -0.0000 C -4.1062 1.1968 0.0000 H -2.9262 4.3772 0.0000

C -0.4661 -0.9329 -0.0000 H 7.0518 0.2573 0.0000 H -5.0689 3.1169 0.0000

C -0.4459 0.4493 0.0000 H 5.6019 2.2755 0.0000 H -5.0505 0.6310 0.0000

C -1.6812 -1.6801 0.0000 H 3.5749 -2.2884 -0.0000

518
 
Table 3.251: Table of thermodynamic data as a function of temperature for 1H-Benz[4,5]indeno[1,2­

l]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.812 402.805 402.805 ∞

100 109.866 356.501 775.108 −41.861 429.463 476.774 −249.036 

200 209.092 461.441 592.219 −26.156 415.466 529.647 −138.327 

250 267.360 514.298 571.329 −14.258 408.796 558.964 −116.787 

298.15 324.809 566.305 566.305 0.000 402.805 588.443 −103.091 

300 327.000 568.321 566.311 0.603 402.584 589.594 −102.655 

350 384.809 623.109 570.506 18.411 397.025 621.214 −92.709 

400 438.694 678.062 580.517 39.018 392.175 653.572 −85.346 

450 487.673 732.611 594.392 62.198 387.968 686.504 −79.686 

500 531.562 786.307 610.907 87.700 384.324 719.893 −75.205 

600 605.376 890.010 648.858 144.691 378.433 787.591 −68.565 

700 663.979 987.899 690.373 208.269 374.181 856.148 −63.885 

800 711.165 1079.751 733.366 277.108 371.371 925.198 −60.408 

900 749.764 1165.816 776.687 350.216 369.813 994.518 −57.719 

1000 781.758 1246.519 819.677 426.841 369.331 1063.965 −55.575 

1100 808.552 1322.321 861.962 506.395 369.723 1133.425 −53.821 

1200 831.175 1393.672 903.328 588.413 370.841 1202.799 −52.355 

1300 850.406 1460.981 943.660 672.517 372.503 1272.068 −51.111 

1400 866.851 1524.620 982.905 758.401 374.575 1341.196 −50.040 

1500 880.991 1584.921 1021.047 845.811 376.970 1410.166 −49.105 

1600 893.211 1642.178 1058.094 934.535 379.562 1478.960 −48.282 

1700 903.825 1696.655 1094.067 1024.399 382.274 1547.565 −47.550 

1800 913.086 1748.584 1128.998 1115.255 385.033 1616.069 −46.896 

1900 921.204 1798.174 1162.923 1206.979 387.805 1684.370 −46.306 

2000 928.350 1845.611 1195.880 1299.464 390.535 1752.550 −45.771 

2100 934.666 1891.062 1227.909 1392.621 393.149 1820.583 −45.284 

2200 940.272 1934.674 1259.050 1486.373 395.645 1888.498 −44.838 

2300 945.265 1976.583 1289.342 1580.655 398.013 1956.299 −44.428 

2400 949.729 2016.910 1318.823 1675.409 400.189 2023.958 −44.049 

2500 953.734 2055.762 1347.528 1770.585 402.181 2091.636 −43.701 

2600 957.339 2093.240 1375.493 1866.142 403.954 2159.129 −43.377 

2700 960.593 2129.432 1402.750 1962.041 405.511 2226.623 −43.076 

2800 963.540 2164.421 1429.331 2058.250 406.828 2294.088 −42.796 

2900 966.215 2198.280 1455.266 2154.740 407.876 2361.458 −42.534 

3000 968.652 2231.078 1480.583 2251.486 408.695 2428.821 −42.289 

3100 970.876 2262.877 1505.308 2348.464 409.213 2496.091 −42.058 

3200 972.911 2293.733 1529.466 2445.654 409.468 2563.416 −41.843 

3300 974.778 2323.700 1553.082 2543.040 409.442 2630.773 −41.641 

3400 976.494 2352.826 1576.178 2640.605 409.110 2698.057 −41.450 

3500 978.076 2381.155 1598.774 2738.335 408.474 2765.338 −41.270 

3600 979.535 2408.729 1620.892 2836.216 407.556 2832.720 −41.101 

3700 980.885 2435.586 1642.549 2934.238 406.326 2900.150 −40.942 

3800 982.136 2461.762 1663.764 3032.390 404.757 2967.559 −40.791 

3900 983.297 2487.288 1684.554 3130.662 402.891 3034.969 −40.648 

4000 984.376 2512.197 1704.935 3229.046 400.709 3102.557 −40.514 

4100 985.382 2536.516 1724.922 3327.535 398.180 3170.135 −40.387 

4200 986.320 2560.273 1744.530 3426.121 395.328 3237.771 −40.267 

4300 987.196 2583.492 1763.772 3524.797 392.140 3305.395 −40.152 

4400 988.015 2606.197 1782.661 3623.558 388.626 3373.184 −40.044 

4500 988.783 2628.409 1801.209 3722.398 384.798 3441.109 −39.943 

4600 989.504 2650.149 1819.429 3821.313 380.608 3509.127 −39.847 

4700 990.180 2671.437 1837.331 3920.297 376.068 3577.135 −39.755 

4800 990.817 2692.290 1854.926 4019.348 371.224 3645.341 −39.669 

4900 991.416 2712.726 1872.225 4118.460 366.006 3713.527 −39.586 

5000 991.981 2732.762 1889.236 4217.630 360.501 3781.999 −39.509 

519
 
3.252. 1H-Benz[g]indeno[2,1-a]phenanthrene
 

Formula: 

Mass: 

Point Group: 

C25H16 

316.395 g/mol 

C1 

Length: 

Width: 

Breadth: 

L/B Ratio: 

14.47 Å 

10.66 Å 

5.043 Å 

1.357 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.4991

-5.6050

-5.4532

-3.2030

-3.0484

-4.1740

-3.7402

-1.8409

-2.2419

-1.3019

-0.5200

0.4864

0.0729

1.0351

-2.4550

-1.6333

-0.2657

-1.9376

-0.5839

0.2539

1.6720

0.2310

1.5808

2.5644

-0.1153

0.8757

2.2193

3.2740

0.4431

0.2597

0.0135

0.3855

0.1413

-0.0439

-0.2898

0.0227

-0.2209

-0.3222

0.1085

-0.0555

-0.2038

-0.1777

C

C

C

C

C

C

C

C

C

C

C

H

H

H

2.3406

1.9013

2.7858

4.1638

4.6576

2.4738

3.8287

4.4005

3.6676

2.3472

1.7711

-4.6433

-6.6118

-6.3271

2.9972

0.5752

1.6454

1.4209

0.1610

-0.7510

-0.9510

-2.2444

-3.3125

-3.1093

-1.8646

-3.5232

-2.0611

0.3769

0.0668

0.0011

0.1843

0.4964

0.5720

-0.1180

0.2244

0.1708

-0.2821

-0.7190

-0.6405

0.6358

0.3086

-0.1297

H

H

H

H

H

H

H

H

H

H

H

H

H

-2.3309

-4.0833

-4.1455

-1.5873

-0.2500

0.6930

3.0785

4.8038

5.6988

5.4423

4.1054

1.7818

0.7453

-2.5833

2.0414

2.3617

3.6106

-1.1585

4.3057

3.8029

2.2889

-0.0249

-2.3777

-4.3149

-3.9524

-1.7343

0.5306

-1.2737

0.4733

-0.4781

0.3214

-0.3188

0.1577

0.6937

0.8589

0.4848

-0.3239

-1.1297

-1.0114

520
 
Table 3.252: Table of thermodynamic data as a function of temperature for 1H-Benz[g]indeno[2,1­

a]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.169 409.565 409.565 ∞

100 106.710 347.074 762.120 −41.505 436.580 484.834 −253.246 

200 207.357 450.204 580.465 −26.052 422.330 538.758 −140.706 

250 266.350 502.755 559.644 −14.222 415.592 568.646 −118.810 

298.15 324.314 554.631 554.631 0.000 409.565 598.685 −104.885 

300 326.521 556.644 554.637 0.602 409.343 599.857 −104.442 

350 384.681 611.386 558.827 18.396 403.770 632.062 −94.328 

400 438.785 666.337 568.833 39.002 398.920 665.006 −86.839 

450 487.894 720.905 582.704 62.190 394.721 698.524 −81.081 

500 531.857 774.629 599.219 87.705 391.089 732.498 −76.522 

600 605.740 878.393 637.177 144.730 385.232 801.361 −69.763 

700 664.366 976.340 678.704 208.345 381.018 871.076 −64.999 

800 711.560 1068.244 721.715 277.223 378.248 941.279 −61.458 

900 750.158 1154.356 765.054 350.372 376.729 1011.748 −58.719 

1000 782.146 1235.100 808.064 427.035 376.286 1082.339 −56.534 

1100 808.930 1310.939 850.368 506.628 376.716 1152.939 −54.747 

1200 831.538 1382.322 891.753 588.682 377.872 1223.450 −53.254 

1300 850.753 1449.659 932.104 672.822 379.569 1293.852 −51.987 

1400 867.180 1513.324 971.366 758.740 381.674 1364.111 −50.895 

1500 881.302 1573.647 1009.525 846.182 384.102 1434.209 −49.943 

1600 893.504 1630.923 1046.588 934.937 386.724 1504.130 −49.104 

1700 904.100 1685.417 1082.577 1024.829 389.464 1573.859 −48.358 

1800 913.345 1737.362 1117.522 1115.712 392.250 1643.486 −47.692 

1900 921.446 1786.965 1151.460 1207.460 395.047 1712.909 −47.090 

2000 928.577 1834.415 1184.430 1299.969 397.801 1782.210 −46.546 

2100 934.879 1879.876 1216.472 1393.148 400.437 1851.361 −46.049 

2200 940.472 1923.498 1247.625 1486.921 402.953 1920.395 −45.595 

2300 945.453 1965.415 1277.928 1581.222 405.341 1989.313 −45.178 

2400 949.906 2005.749 1307.419 1675.994 407.535 2058.088 −44.792 

2500 953.900 2044.609 1336.134 1771.188 409.544 2126.882 −44.438 

2600 957.495 2082.093 1364.108 1866.761 411.333 2195.490 −44.107 

2700 960.740 2118.291 1391.374 1962.675 412.905 2264.099 −43.801 

2800 963.679 2153.285 1417.964 2058.898 414.237 2332.677 −43.516 

2900 966.347 2187.149 1443.907 2155.402 415.298 2401.161 −43.249 

3000 968.776 2219.951 1469.231 2252.160 416.130 2469.636 −42.999 

3100 970.994 2251.754 1493.963 2349.150 416.660 2538.019 −42.764 

3200 973.023 2282.614 1518.129 2446.352 416.926 2606.456 −42.545 

3300 974.884 2312.584 1541.751 2543.749 416.911 2674.925 −42.340 

3400 976.595 2341.713 1564.853 2641.324 416.589 2743.320 −42.145 

3500 978.171 2370.045 1587.456 2739.063 415.964 2811.712 −41.962 

3600 979.626 2397.622 1609.579 2836.954 415.055 2880.205 −41.790 

3700 980.972 2424.481 1631.242 2934.985 413.833 2948.746 −41.628 

3800 982.218 2450.659 1652.463 3033.145 412.274 3017.265 −41.474 

3900 983.376 2476.188 1673.258 3131.426 410.415 3085.785 −41.329 

4000 984.452 2501.098 1693.644 3229.818 408.241 3154.484 −41.192 

4100 985.454 2525.420 1713.636 3328.314 405.719 3223.171 −41.063 

4200 986.389 2549.178 1733.248 3426.906 402.875 3291.916 −40.940 

4300 987.262 2572.398 1752.494 3525.589 399.694 3360.650 −40.823 

4400 988.079 2595.105 1771.387 3624.357 396.186 3429.548 −40.713 

4500 988.844 2617.318 1789.940 3723.203 392.364 3498.582 −40.610 

4600 989.562 2639.060 1808.163 3822.124 388.179 3567.709 −40.512 

4700 990.237 2660.349 1826.069 3921.114 383.646 3636.826 −40.418 

4800 990.871 2681.203 1843.668 4020.170 378.807 3706.141 −40.330 

4900 991.468 2701.641 1860.970 4119.287 373.595 3775.436 −40.246 

5000 992.031 2721.677 1877.984 4218.463 368.095 3845.016 −40.168 

521
 
3.253. 1H-Indeno[1,2-a]triphenylene
 

Other names: 3,4-(o,o'-Biphenylene)fluorene 

Formula: C25H16 

Mass: 316.395 g/mol 

CAS Number: 188-69-2 

Point Group: C1 

Length: 14.11 Å 

Width: 10.35 Å 

Breadth: 5.686 Å 

L/B Ratio: 1.363 

Cartesian coordinates:

C 4.0701 -1.6323 1.0280 C -2.4163 1.0230 0.0416 H 1.9251 -1.9160 0.9800

C 5.1406 -0.7823 0.7769 C -3.3795 2.0362 0.1941 H 3.4624 3.0335 0.2477

C 4.9239 0.4998 0.2692 C -4.6773 1.7328 0.5573 H 3.5046 2.5083 -1.4495

C 2.7598 -1.2455 0.7429 C -5.0492 0.4036 0.7777 H 0.9725 4.0685 -0.8370

C 2.5354 0.0033 0.1809 C -4.1227 -0.6067 0.6095 H -1.4285 3.4550 -0.5024

C 3.6262 0.8883 -0.0059 C -0.5118 -1.0588 -0.3461 H -3.0820 3.0824 0.0257

C 3.1356 2.2349 -0.4435 C -1.8480 -1.3775 -0.0444 H -5.4156 2.5322 0.6773

C 1.2966 0.7109 -0.1766 C -2.2711 -2.7165 -0.1010 H -6.0752 0.1662 1.0768

C 1.6459 2.0535 -0.4375 C -1.4142 -3.7106 -0.5311 H -4.4080 -1.6593 0.7589

C 0.6836 3.0361 -0.6177 C -0.1238 -3.3771 -0.9497 H -3.3061 -2.9555 0.1881

C -0.6465 2.6816 -0.4600 C 0.3165 -2.0694 -0.8640 H -1.7506 -4.7516 -0.5690

C -0.0518 0.3187 -0.2366 H 4.2537 -2.6210 1.4616 H 0.5369 -4.1525 -1.3510

C -1.0241 1.3476 -0.2416 H 6.1614 -1.1117 0.9962 H 1.3185 -1.8083 -1.2296

C -2.8017 -0.3144 0.2289 H 5.7597 1.1873 0.1068

522
 
Table 3.253: Table of thermodynamic data as a function of temperature for 1H-Indeno[1,2­

a]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.405 427.598 427.598 ∞

100 108.198 347.212 763.802 −41.659 454.458 502.699 −262.578 

200 208.115 451.223 581.642 −26.084 440.332 556.556 −145.355 

250 266.634 503.889 560.803 −14.228 433.619 586.389 −122.517 

298.15 324.314 555.789 555.789 0.000 427.598 616.372 −107.984 

300 326.513 557.802 555.795 0.602 427.376 617.543 −107.522 

350 384.542 612.532 559.985 18.391 421.799 649.690 −96.959 

400 438.611 667.461 569.987 38.990 416.941 682.578 −89.134 

450 487.730 722.009 583.854 62.170 412.733 716.039 −83.114 

500 531.719 775.717 600.363 87.677 409.094 749.959 −78.346 

600 605.640 879.460 638.310 144.690 403.225 818.714 −71.274 

700 664.272 977.392 679.827 208.296 399.002 888.324 −66.286 

800 711.451 1069.283 722.828 277.164 396.221 958.422 −62.577 

900 750.026 1155.380 766.158 350.300 394.690 1028.788 −59.708 

1000 781.993 1236.109 809.159 426.949 394.233 1099.277 −57.419 

1100 808.760 1311.933 851.455 506.526 394.647 1169.777 −55.547 

1200 831.358 1383.300 892.831 588.563 395.785 1240.189 −53.983 

1300 850.567 1450.623 933.174 672.685 397.464 1310.494 −52.655 

1400 866.994 1514.274 972.428 758.584 399.551 1380.657 −51.512 

1500 881.118 1574.584 1010.579 846.007 401.960 1450.661 −50.515 

1600 893.324 1631.849 1047.634 934.743 404.564 1520.488 −49.638 

1700 903.926 1686.332 1083.616 1024.618 407.287 1590.126 −48.858 

1800 913.177 1738.267 1118.554 1115.484 410.055 1659.662 −48.161 

1900 921.286 1787.862 1152.485 1207.216 412.836 1728.995 −47.532 

2000 928.424 1835.303 1185.449 1299.709 415.574 1798.206 −46.963 

2100 934.734 1880.757 1217.484 1392.873 418.195 1867.269 −46.445 

2200 940.334 1924.372 1248.631 1486.632 420.697 1936.215 −45.971 

2300 945.322 1966.284 1278.928 1580.919 423.072 2005.046 −45.535 

2400 949.782 2006.612 1308.413 1675.679 425.253 2073.735 −45.133 

2500 953.782 2045.467 1337.123 1770.860 427.250 2142.442 −44.763 

2600 957.383 2082.946 1365.092 1866.422 429.027 2210.965 −44.418 

2700 960.634 2119.140 1392.353 1962.325 430.589 2279.488 −44.098 

2800 963.578 2154.130 1418.938 2058.538 431.910 2347.982 −43.801 

2900 966.251 2187.991 1444.877 2155.032 432.961 2416.381 −43.523 

3000 968.686 2220.790 1470.197 2251.781 433.784 2484.773 −43.263 

3100 970.908 2252.590 1494.925 2348.762 434.305 2553.072 −43.018 

3200 972.941 2283.448 1519.086 2445.956 434.563 2621.426 −42.789 

3300 974.806 2313.415 1542.705 2543.345 434.540 2689.811 −42.575 

3400 976.521 2342.542 1565.803 2640.912 434.210 2758.124 −42.373 

3500 978.100 2370.872 1588.402 2738.644 433.578 2826.432 −42.181 

3600 979.558 2398.447 1610.522 2836.528 432.661 2894.842 −42.002 

3700 980.907 2425.304 1632.182 2934.552 431.434 2963.302 −41.833 

3800 982.157 2451.480 1653.400 3032.706 429.868 3031.738 −41.673 

3900 983.317 2477.007 1674.192 3130.981 428.003 3100.176 −41.521 

4000 984.395 2501.917 1694.575 3229.367 425.823 3168.793 −41.379 

4100 985.400 2526.236 1714.564 3327.857 423.296 3237.399 −41.244 

4200 986.337 2549.993 1734.173 3426.444 420.446 3306.062 −41.116 

4300 987.212 2573.213 1753.417 3525.122 417.260 3374.715 −40.994 

4400 988.031 2595.918 1772.308 3623.885 413.747 3443.531 −40.879 

4500 988.798 2618.130 1790.858 3722.727 409.920 3512.484 −40.771 

4600 989.518 2639.871 1809.079 3821.643 405.731 3581.530 −40.669 

4700 990.194 2661.159 1826.983 3920.629 401.193 3650.566 −40.571 

4800 990.830 2682.013 1844.579 4019.681 396.351 3719.800 −40.479 

4900 991.429 2702.449 1861.879 4118.794 391.134 3789.013 −40.391 

5000 991.993 2722.485 1878.892 4217.965 385.631 3858.513 −40.309 

523
 
3.254. 9H-Benz[4,5]indeno[2,1-c]phenanthrene
 

Formula: C25H16 

Mass: 316.395 g/mol 

CAS Number: 192-77-8 

Point Group: C1 

Length: 14.70 Å 

Width: 10.21 Å 

Breadth: 5.374 Å 

L/B Ratio: 1.440 

Cartesian coordinates:

C -4.5998 1.7843 -0.4376 C 2.0642 -3.1137 -0.0377 H -4.3429 -1.9509 0.6472

C -5.7302 1.0715 -0.1454 C 1.7698 -0.6705 0.0031 H 0.0023 1.8663 -0.8519

C -5.6420 -0.2855 0.2476 C 2.5873 -1.8119 -0.1762 H -2.2343 2.9220 -1.0306

C -4.4246 -0.9010 0.3438 C 3.9708 -1.6495 -0.5367 H -1.9025 -2.5102 1.4322

C -3.3196 1.1717 -0.3473 C 4.5250 -0.4199 -0.6320 H -2.1007 -2.8785 -0.2957

C -3.2338 -0.1812 0.0533 C 2.4302 0.6119 0.1506 H 0.3188 -4.3134 0.3992

C -0.8989 1.3129 -0.5607 C 3.7789 0.7417 -0.2339 H 2.7364 -3.9732 -0.1421

C -2.1382 1.8898 -0.6739 C 4.4214 1.9940 -0.1440 H 4.5555 -2.5500 -0.7580

C -0.7936 -0.0157 -0.0996 C 3.7629 3.0756 0.3965 H 5.5612 -0.2867 -0.9627

C -1.9489 -0.7606 0.1419 C 2.4599 2.9217 0.8925 H 5.4556 2.0906 -0.4936

C -1.6025 -2.1935 0.4155 C 1.8095 1.7123 0.7777 H 4.2580 4.0495 0.4650

C 0.3767 -0.8911 0.0639 H -4.6621 2.8342 -0.7454 H 1.9641 3.7675 1.3800

C -0.1105 -2.1970 0.2569 H -6.7171 1.5409 -0.2129 H 0.8072 1.5878 1.2084

C 0.7265 -3.3107 0.2385 H -6.5624 -0.8338 0.4734

524
 
Table 3.254: Table of thermodynamic data as a function of temperature for 9H-Benz[4,5]indeno[2,1­

c]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −47.909 423.688 423.688 ∞

100 105.868 342.865 756.691 −41.383 450.824 499.500 −260.906 

200 206.808 445.538 575.510 −25.994 436.511 553.872 −144.654 

250 265.765 497.964 554.734 −14.193 429.745 583.996 −122.017 

298.15 323.665 549.731 549.731 0.000 423.688 614.268 −107.615 

300 325.870 551.740 549.737 0.601 423.465 615.450 −107.157 

350 383.987 606.379 553.920 18.361 417.858 647.903 −96.692 

400 438.082 661.236 563.907 38.932 412.973 681.100 −88.941 

450 487.211 715.722 577.754 62.086 408.739 714.874 −82.979 

500 531.211 769.376 594.242 87.567 405.074 749.109 −78.257 

600 605.186 873.030 632.144 144.532 399.157 818.503 −71.256 

700 663.904 970.899 673.619 208.096 394.892 888.759 −66.319 

800 711.175 1062.747 716.581 276.932 392.079 959.509 −62.648 

900 749.836 1148.817 759.877 350.045 390.525 1030.530 −59.809 

1000 781.875 1229.529 802.850 426.680 390.053 1101.676 −57.544 

1100 808.698 1305.345 845.120 506.247 390.458 1172.834 −55.692 

1200 831.339 1376.709 886.475 588.280 391.592 1243.906 −54.145 

1300 850.579 1444.031 926.799 672.402 393.271 1314.870 −52.831 

1400 867.028 1507.684 966.039 758.303 395.360 1385.692 −51.700 

1500 881.168 1567.997 1004.177 845.730 397.773 1456.355 −50.714 

1600 893.385 1625.265 1041.220 934.473 400.383 1526.841 −49.845 

1700 903.994 1679.752 1077.191 1024.354 403.112 1597.137 −49.073 

1800 913.249 1731.691 1112.121 1115.226 405.887 1667.331 −48.384 

1900 921.360 1781.290 1146.045 1206.965 408.676 1737.321 −47.761 

2000 928.498 1828.735 1179.002 1299.466 411.421 1807.189 −47.198 

2100 934.808 1874.192 1211.032 1392.638 414.050 1876.909 −46.685 

2200 940.406 1917.811 1242.173 1486.404 416.559 1946.511 −46.215 

2300 945.393 1959.726 1272.466 1580.698 418.940 2015.998 −45.784 

2400 949.850 2000.058 1301.947 1675.465 421.129 2085.342 −45.385 

2500 953.849 2038.915 1330.654 1770.653 423.132 2154.705 −45.019 

2600 957.447 2076.397 1358.620 1866.221 424.916 2223.883 −44.677 

2700 960.696 2112.593 1385.878 1962.131 426.484 2293.061 −44.361 

2800 963.637 2147.585 1412.460 2058.350 427.811 2362.209 −44.067 

2900 966.308 2181.448 1438.397 2154.850 428.869 2431.263 −43.791 

3000 968.740 2214.249 1463.714 2251.604 429.697 2500.309 −43.533 

3100 970.960 2246.051 1488.441 2348.591 430.224 2569.262 −43.291 

3200 972.991 2276.910 1512.601 2445.790 430.487 2638.269 −43.064 

3300 974.854 2306.879 1536.218 2543.183 430.468 2707.308 −42.852 

3400 976.567 2336.007 1559.315 2640.755 430.143 2776.274 −42.651 

3500 978.145 2364.339 1581.913 2738.492 429.515 2845.237 −42.462 

3600 979.601 2391.915 1604.031 2836.380 428.603 2914.300 −42.285 

3700 980.948 2418.773 1625.690 2934.409 427.380 2983.412 −42.117 

3800 982.196 2444.950 1646.906 3032.567 425.818 3052.502 −41.959 

3900 983.354 2470.478 1667.698 3130.845 423.957 3121.593 −41.808 

4000 984.431 2495.389 1688.080 3229.235 421.781 3190.862 −41.668 

4100 985.434 2519.709 1708.068 3327.728 419.257 3260.121 −41.534 

4200 986.370 2543.467 1727.677 3426.319 416.410 3329.437 −41.407 

4300 987.244 2566.687 1746.920 3525.000 413.227 3398.742 −41.286 

4400 988.062 2589.393 1765.810 3623.766 409.718 3468.211 −41.172 

4500 988.828 2611.606 1784.359 3722.611 405.894 3537.817 −41.065 

4600 989.547 2633.348 1802.580 3821.530 401.708 3607.515 −40.964 

4700 990.222 2654.636 1820.483 3920.519 397.173 3677.203 −40.867 

4800 990.857 2675.491 1838.079 4019.573 392.333 3747.089 −40.776 

4900 991.454 2695.928 1855.379 4118.689 387.119 3816.955 −40.688 

5000 992.018 2715.963 1872.391 4217.863 381.618 3887.107 −40.607 

525
 
3.255. 5H-Indeno[2,1-a]chrysene
 

Formula: 

Mass: 

Point Group: 

C25H16 

316.395 g/mol 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

16.58 Å 

9.634 Å 

4.177 Å 

1.721 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

C

-4.1735

-2.1786

-2.6726

5.3743

6.2324

5.7114

4.0127

3.4489

4.3097

3.7565

2.4107

2.0237

1.5082

-0.2187

-1.6122

-0.2871

-1.5974

2.0098

0.8927

-0.3774

1.8371

0.5381

-0.5747

-1.8926

-2.0773

0.3294

-0.9672

1.2582

0.0004

0.0019

0.0017

0.0020

0.0001

-0.0015

0.0023

0.0007

-0.0012

-0.0028

-0.0024

0.0011

-0.0003

0.0038

C

C

C

C

C

C

C

C

C

C

C

H

H

H

1.1261

-0.7852

0.0794

-0.4589

-1.8179

-3.3271

-4.5117

-5.7598

-5.8330

-4.6761

-3.4144

-4.5808

-4.5775

5.8043

1.4413

-0.0544

-1.1746

-2.4831

-2.7024

0.6272

-0.1512

0.4426

1.8368

2.6071

2.0111

-2.1296

-2.1303

3.0166

0.0032

0.0019

0.0002

-0.0009

0.0001

0.0007

-0.0006

-0.0032

-0.0046

-0.0026

0.0005

0.8885

-0.8889

0.0033

H

H

H

H

H

H

H

H

H

H

H

H

H

7.3161

6.3715

3.3323

4.4415

1.9838

-0.8932

1.5616

0.2358

-2.2294

-6.6691

-6.8125

-4.7533

-2.5109

1.0484

-1.2522

2.7022

-2.7481

-3.0917

2.1253

2.4526

-3.3368

-3.7165

-0.1663

2.3260

3.6995

2.6344

-0.0001

-0.0030

0.0038

-0.0044

-0.0038

0.0064

0.0045

-0.0028

-0.0005

-0.0042

-0.0073

-0.0031

0.0040

526
 
Table 3.255: Table of thermodynamic data as a function of temperature for 5H-Indeno[2,1­

a]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.023 399.333 399.333 ∞

100 109.905 362.120 781.308 −41.919 425.933 472.683 −246.899 

200 209.387 467.034 598.112 −26.216 411.935 524.997 −137.112 

250 268.004 519.998 577.172 −14.293 405.289 554.032 −115.756 

298.15 325.624 572.135 572.135 0.000 399.333 583.234 −102.178 

300 327.818 574.156 572.141 0.604 399.114 584.373 −101.746 

350 385.670 629.075 576.346 18.455 393.597 615.698 −91.886 

400 439.525 684.141 586.381 39.104 388.790 647.755 −84.586 

450 488.439 738.784 600.285 62.325 384.623 680.380 −78.975 

500 532.251 792.558 616.832 87.863 381.015 713.459 −74.533 

600 605.915 896.373 654.847 144.915 375.185 780.526 −67.949 

700 664.391 994.335 696.421 208.540 370.981 848.443 −63.310 

800 711.478 1086.235 739.466 277.415 368.207 916.846 −59.863 

900 750.001 1172.332 782.831 350.551 366.676 985.517 −57.197 

1000 781.938 1253.057 825.860 427.196 366.215 1054.311 −55.070 

1100 808.689 1328.875 868.178 506.766 366.622 1123.116 −53.331 

1200 831.279 1400.235 909.572 588.796 367.753 1191.834 −51.878 

1300 850.486 1467.552 949.929 672.910 369.424 1260.446 −50.644 

1400 866.912 1531.197 989.196 758.800 371.503 1328.917 −49.581 

1500 881.038 1591.501 1027.357 846.215 373.904 1397.229 −48.655 

1600 893.248 1648.761 1064.421 934.944 376.499 1465.365 −47.838 

1700 903.853 1703.240 1100.409 1024.812 379.215 1533.311 −47.112 

1800 913.108 1755.170 1135.354 1115.670 381.976 1601.157 −46.463 

1900 921.221 1804.762 1169.290 1207.395 384.750 1668.800 −45.878 

2000 928.363 1852.200 1202.259 1299.882 387.482 1736.321 −45.347 

2100 934.676 1897.650 1234.298 1393.040 390.097 1803.695 −44.864 

2200 940.279 1941.263 1265.448 1486.793 392.594 1870.951 −44.421 

2300 945.271 1983.173 1295.748 1581.076 394.963 1938.093 −44.015 

2400 949.733 2023.499 1325.237 1675.830 397.139 2005.093 −43.639 

2500 953.737 2062.352 1353.949 1771.007 399.131 2072.112 −43.294 

2600 957.340 2099.829 1381.920 1866.564 400.904 2138.946 −42.971 

2700 960.594 2136.022 1409.183 1962.463 402.462 2205.782 −42.673 

2800 963.540 2171.010 1435.770 2058.672 403.779 2272.587 −42.395 

2900 966.215 2204.870 1461.710 2155.162 404.827 2339.299 −42.134 

3000 968.651 2237.668 1487.032 2251.908 405.646 2406.002 −41.891 

3100 970.875 2269.466 1511.761 2348.886 406.164 2472.614 −41.662 

3200 972.910 2300.323 1535.924 2446.076 406.418 2539.280 −41.449 

3300 974.777 2330.290 1559.544 2543.462 406.392 2605.978 −41.248 

3400 976.493 2359.416 1582.643 2641.027 406.060 2672.603 −41.059 

3500 978.074 2387.745 1605.243 2738.756 405.424 2739.224 −40.880 

3600 979.533 2415.319 1627.364 2836.637 404.506 2805.947 −40.712 

3700 980.883 2442.176 1649.025 2934.659 403.275 2872.719 −40.555 

3800 982.134 2468.351 1670.243 3032.811 401.707 2939.468 −40.405 

3900 983.295 2493.878 1691.036 3131.083 399.840 3006.219 −40.263 

4000 984.374 2518.786 1711.420 3229.467 397.658 3073.149 −40.130 

4100 985.380 2543.106 1731.409 3327.955 395.128 3140.068 −40.004 

4200 986.318 2566.862 1751.019 3426.541 392.277 3207.045 −39.885 

4300 987.194 2590.081 1770.263 3525.217 389.089 3274.010 −39.771 

4400 988.014 2612.786 1789.154 3623.978 385.575 3341.140 −39.664 

4500 988.782 2634.998 1807.705 3722.818 381.746 3408.406 −39.563 

4600 989.502 2656.738 1825.927 3821.732 377.555 3475.765 −39.468 

4700 990.179 2678.026 1843.831 3920.717 373.016 3543.114 −39.376 

4800 990.815 2698.879 1861.428 4019.767 368.172 3610.661 −39.291 

4900 991.414 2719.315 1878.728 4118.878 362.954 3678.188 −39.209 

5000 991.979 2739.350 1895.741 4218.048 357.449 3746.001 −39.133 

527
 
3.256. 7H-Benz[5,6]indeno[1,2-a]phenanthrene
 

Formula: C25H16 

Mass: 316.395 g/mol 

CAS Number: 908070-09-7 

Point Group: Cs 

Length: 16.78 Å 

Width: 9.601 Å 

Breadth: 4.176 Å 

L/B Ratio: 1.748 

Cartesian coordinates:

C 5.4956 -2.2222 0.0000 C -2.4300 2.1229 0.0000 H 3.5268 -3.0779 0.0000

C 6.2639 -1.0366 -0.0000 C -1.1744 0.0200 0.0000 H 4.1809 2.4634 -0.0000

C 5.6487 0.1872 -0.0000 C -2.4074 0.7134 0.0000 H 1.4640 -1.7732 0.0000

C 4.1274 -2.1613 0.0000 C -2.3405 -2.1161 0.0000 H 1.4893 3.4264 0.8884

C 3.4637 -0.9055 0.0000 C -1.1823 -1.4165 0.0000 H 1.4893 3.4264 -0.8884

C 4.2322 0.2782 0.0000 C -3.6080 -1.4422 0.0000 H -1.2846 3.9541 0.0000

C 3.5815 1.5467 0.0000 C -3.6471 -0.0374 0.0000 H -3.4061 2.6322 0.0000

C 2.0401 -0.8377 0.0000 C -4.9030 0.6074 0.0000 H -2.3364 -3.2123 0.0000

C 1.4285 0.3842 0.0000 C -6.0691 -0.1237 -0.0000 H -0.2194 -1.9449 0.0000

C 2.2203 1.5866 0.0000 C -6.0243 -1.5272 -0.0000 H -4.9304 1.7076 0.0000

C 1.3243 2.7889 0.0000 C -4.8118 -2.1786 0.0000 H -7.0386 0.3850 -0.0000

C 0.0137 0.7778 0.0000 H 6.0086 -3.1894 0.0000 H -6.9591 -2.0971 -0.0000

C -0.0470 2.1799 0.0000 H 7.3563 -1.1095 -0.0000 H -4.7686 -3.2736 0.0000

C -1.2631 2.8599 0.0000 H 6.2385 1.1108 -0.0000

528
 
Table 3.256: Table of thermodynamic data as a function of temperature for 7H-Benz[5,6]indeno[1,2­

a]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.691 396.148 396.148 ∞

100 108.398 357.709 775.344 −41.764 422.904 470.095 −245.547 

200 208.665 461.875 592.694 −26.164 408.802 522.896 −136.564 

250 267.487 514.700 571.790 −14.272 402.125 552.192 −115.372 

298.15 325.260 566.760 566.760 0.000 396.148 581.651 −101.901 

300 327.459 568.779 566.767 0.604 395.928 582.801 −101.473 

350 385.421 623.652 570.968 18.439 390.397 614.396 −91.692 

400 439.349 678.690 580.995 39.078 385.580 646.725 −84.452 

450 488.312 733.315 594.891 62.291 381.404 679.623 −78.887 

500 532.160 787.077 611.430 87.824 377.791 712.976 −74.483 

600 605.880 890.881 649.431 144.870 371.956 780.592 −67.955 

700 664.407 988.842 690.993 208.494 367.750 849.057 −63.356 

800 711.539 1080.747 734.031 277.373 364.980 918.010 −59.939 

900 750.099 1166.853 777.390 350.517 363.457 987.229 −57.296 

1000 782.063 1247.590 820.416 427.173 363.007 1056.570 −55.188 

1100 808.833 1323.420 862.732 506.757 363.428 1125.922 −53.464 

1200 831.435 1394.794 904.126 588.801 364.574 1195.185 −52.024 

1300 850.646 1462.123 944.484 672.931 366.260 1264.340 −50.801 

1400 867.074 1525.780 983.753 758.838 368.355 1333.353 −49.747 

1500 881.198 1586.096 1021.916 846.269 370.772 1402.206 −48.828 

1600 893.404 1643.366 1058.982 935.014 373.384 1470.882 −48.018 

1700 904.004 1697.854 1094.973 1024.896 376.115 1539.368 −47.298 

1800 913.253 1749.793 1129.921 1115.770 378.891 1607.751 −46.655 

1900 921.359 1799.392 1163.861 1207.509 381.679 1675.931 −46.074 

2000 928.494 1846.836 1196.832 1300.009 384.424 1743.990 −45.547 

2100 934.801 1892.294 1228.874 1393.180 387.053 1811.899 −45.068 

2200 940.398 1935.912 1260.028 1486.946 389.561 1879.691 −44.629 

2300 945.383 1977.827 1290.331 1581.239 391.942 1947.368 −44.225 

2400 949.840 2018.158 1319.822 1676.005 394.129 2014.903 −43.852 

2500 953.838 2057.015 1348.538 1771.192 396.132 2082.455 −43.510 

2600 957.436 2094.496 1376.512 1866.759 397.914 2149.823 −43.190 

2700 960.684 2130.692 1403.778 1962.668 399.481 2217.191 −42.893 

2800 963.626 2165.684 1430.368 2058.886 400.807 2284.530 −42.618 

2900 966.297 2199.546 1456.310 2155.384 401.863 2351.774 −42.359 

3000 968.729 2232.347 1481.634 2252.137 402.690 2419.009 −42.118 

3100 970.949 2264.148 1506.366 2349.122 403.216 2486.153 −41.891 

3200 972.980 2295.007 1530.532 2446.320 403.478 2553.351 −41.678 

3300 974.844 2324.976 1554.154 2543.713 403.458 2620.580 −41.479 

3400 976.557 2354.104 1577.255 2641.284 403.133 2687.736 −41.291 

3500 978.134 2382.435 1599.858 2739.020 402.503 2754.889 −41.114 

3600 979.591 2410.010 1621.981 2836.907 401.590 2822.143 −40.947 

3700 980.938 2436.869 1643.643 2934.934 400.366 2889.446 −40.791 

3800 982.186 2463.045 1664.863 3033.091 398.803 2956.726 −40.642 

3900 983.345 2488.573 1685.658 3131.369 396.941 3024.007 −40.501 

4000 984.423 2513.483 1706.044 3229.758 394.764 3091.467 −40.370 

4100 985.426 2537.804 1726.035 3328.251 392.239 3158.916 −40.244 

4200 986.362 2561.561 1745.647 3426.841 389.392 3226.423 −40.126 

4300 987.236 2584.781 1764.893 3525.521 386.208 3293.919 −40.012 

4400 988.054 2607.487 1783.786 3624.286 382.698 3361.578 −39.906 

4500 988.821 2629.700 1802.338 3723.130 378.874 3429.374 −39.806 

4600 989.540 2651.441 1820.561 3822.049 374.687 3497.263 −39.712 

4700 990.215 2672.730 1838.467 3921.037 370.151 3565.142 −39.621 

4800 990.850 2693.584 1856.065 4020.090 365.311 3633.219 −39.537 

4900 991.448 2714.021 1873.366 4119.205 360.096 3701.275 −39.455 

5000 992.011 2734.056 1890.381 4218.379 354.594 3769.618 −39.380 

529
 
3.257. 7H-Benz[5,6]indeno[2,1-a]phenanthrene
 

Formula: 

Mass: 

Point Group: 

C25H16 

316.395 g/mol 

Cs 

Length: 

Width: 

Breadth: 

L/B Ratio: 

17.93 Å 

7.966 Å 

4.176 Å 

2.251 

Cartesian coordinates:

C

C

C

C

C

C

C

C

C

C

C

C

C

C

2.0436

0.7287

1.8128

6.5707

6.7985

5.7441

5.2927

4.1814

4.4094

3.3083

2.8493

0.3674

-0.2775

-1.7398

1.0381

1.7657

-0.3808

-1.1506

0.2435

1.1178

-1.6433

-0.7595

0.6345

1.5428

-1.2680

-0.5962

0.6474

-1.7165

-0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

0.0000

0.0000

-0.0000

-0.0000

C

C

C

C

C

C

C

C

C

C

C

H

H

H

-0.3609

-2.4139

-1.6777

-2.3653

-3.7172

-3.8608

-4.5008

-5.9103

-6.6590

-6.0233

-4.6492

0.6180

0.6180

7.4285

-1.7880

-0.4772

0.7282

1.9897

2.0427

-0.4143

0.8377

0.9016

-0.2537

-1.5057

-1.5849

2.4150

2.4150

-1.8310

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

0.8886

-0.8886

0.0000

H

H

H

H

H

H

H

H

H

H

H

H

H

7.8284

5.9150

5.1094

3.4965

2.6766

-2.3443

0.1590

-1.7605

-4.2446

-6.4011

-7.7527

-6.6283

-4.1390

0.6153

2.2003

-2.7237

2.6217

-2.3500

-2.6368

-2.7517

2.9042

3.0036

1.8816

-0.2041

-2.4182

-2.5603

0.0000

0.0000

0.0000

-0.0000

0.0000

-0.0000

0.0000

0.0000

0.0000

0.0000

0.0000

-0.0000

-0.0000

530
 
Table 3.257: Table of thermodynamic data as a function of temperature for 7H-Benz[5,6]indeno[2,1­

a]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.345 383.977 383.977 ∞

100 107.580 350.265 766.057 −41.579 410.917 458.852 −239.675 

200 207.722 453.847 584.170 −26.065 396.730 512.429 −133.830 

250 266.468 506.453 563.343 −14.222 390.004 542.133 −113.270 

298.15 324.208 558.331 558.331 0.000 383.977 571.993 −100.209 

300 326.406 560.343 558.337 0.602 383.755 573.159 −99.794 

350 384.371 615.053 562.525 18.385 378.171 605.180 −90.316 

400 438.331 669.953 572.524 38.972 373.302 637.942 −83.305 

450 487.347 724.461 586.383 62.135 369.077 671.280 −77.919 

500 531.261 778.125 602.883 87.621 365.417 705.078 −73.657 

600 605.134 881.778 640.803 144.585 359.499 773.597 −67.346 

700 663.814 979.635 682.289 208.142 355.227 842.979 −62.903 

800 711.083 1071.470 725.259 276.969 352.405 912.856 −59.602 

900 749.757 1157.530 768.560 350.073 350.842 983.005 −57.051 

1000 781.813 1238.235 811.535 426.700 350.362 1053.280 −55.017 

1100 808.654 1314.045 853.807 506.262 350.762 1123.568 −53.353 

1200 831.310 1385.406 895.163 588.292 351.893 1193.770 −51.962 

1300 850.562 1452.727 935.488 672.411 353.569 1263.864 −50.782 

1400 867.021 1516.378 974.728 758.311 355.657 1333.817 −49.764 

1500 881.168 1576.691 1012.866 845.738 358.070 1403.610 −48.877 

1600 893.391 1633.960 1049.910 934.481 360.680 1473.227 −48.095 

1700 904.004 1688.447 1085.881 1024.363 363.410 1542.653 −47.399 

1800 913.262 1740.387 1120.811 1115.236 366.186 1611.977 −46.777 

1900 921.374 1789.986 1154.735 1206.977 368.976 1681.098 −46.216 

2000 928.514 1837.432 1187.693 1299.479 371.723 1750.097 −45.707 

2100 934.825 1882.890 1219.723 1392.652 374.353 1818.947 −45.243 

2200 940.423 1926.510 1250.865 1486.420 376.864 1887.679 −44.818 

2300 945.410 1968.426 1281.158 1580.716 379.247 1956.296 −44.428 

2400 949.868 2008.758 1310.639 1675.484 381.437 2024.770 −44.067 

2500 953.866 2047.616 1339.346 1770.675 383.443 2093.263 −43.735 

2600 957.464 2085.099 1367.312 1866.244 385.228 2161.570 −43.426 

2700 960.712 2121.296 1394.571 1962.156 386.798 2229.879 −43.139 

2800 963.653 2156.288 1421.154 2058.376 388.127 2298.157 −42.872 

2900 966.324 2190.152 1447.090 2154.877 389.186 2366.340 −42.622 

3000 968.755 2222.953 1472.409 2251.633 390.015 2434.515 −42.388 

3100 970.975 2254.755 1497.135 2348.621 390.544 2502.598 −42.168 

3200 973.005 2285.615 1521.296 2445.822 390.808 2570.735 −41.962 

3300 974.868 2315.585 1544.913 2543.217 390.791 2638.904 −41.769 

3400 976.580 2344.713 1568.010 2640.790 390.468 2706.999 −41.587 

3500 978.157 2373.045 1590.608 2738.528 389.841 2775.091 −41.415 

3600 979.613 2400.621 1612.727 2836.418 388.930 2843.283 −41.254 

3700 980.959 2427.480 1634.386 2934.447 387.707 2911.525 −41.103 

3800 982.207 2453.657 1655.603 3032.606 386.147 2979.744 −40.959 

3900 983.365 2479.186 1676.395 3130.886 384.287 3047.964 −40.822 

4000 984.442 2504.096 1696.777 3229.277 382.112 3116.363 −40.695 

4100 985.444 2528.417 1716.766 3327.772 379.589 3184.751 −40.573 

4200 986.380 2552.175 1736.375 3426.363 376.744 3253.196 −40.459 

4300 987.254 2575.396 1755.618 3525.046 373.562 3321.630 −40.349 

4400 988.071 2598.102 1774.508 3623.812 370.053 3390.228 −40.246 

4500 988.837 2620.315 1793.058 3722.658 366.230 3458.963 −40.150 

4600 989.555 2642.057 1811.279 3821.578 362.045 3527.790 −40.058 

4700 990.230 2663.345 1829.182 3920.568 357.511 3596.608 −39.971 

4800 990.864 2684.200 1846.779 4019.623 352.672 3665.623 −39.889 

4900 991.462 2704.637 1864.078 4118.739 347.458 3734.618 −39.811 

5000 992.025 2724.673 1881.090 4217.914 341.958 3803.898 −39.738 

531
 
3.258. 4H-Dibenzo[a,de]naphthacene
 

Other names: Benzanthreno-Bz-1,Bz-2:2,3-naphthalene 

Formula: C25H16 

Mass: 316.395 g/mol 

CAS Number: 198-40-3 

Point Group: Cs 

Length: 16.04 Å 

Width: 10.81 Å 

Breadth: 4.171 Å 

L/B Ratio: 1.484 

Cartesian coordinates:

C 6.0657 0.1382 0.0000 C -2.2859 -1.8479 0.0000 H 5.1726 -1.8117 -0.0000

C 5.8457 1.5417 0.0000 C -2.0848 -3.2219 0.0000 H 1.9690 2.7419 0.0000

C 4.5780 2.0438 0.0000 C -0.7921 -3.7485 -0.0000 H 2.7373 -2.1975 -0.0000

C 5.0122 -0.7277 0.0000 C 0.2978 -2.9017 -0.0000 H -0.4343 2.3847 -0.0000

C 3.6724 -0.2342 -0.0000 C 0.1213 -1.5072 -0.0000 H -4.2163 -1.7550 -0.8858

C 3.4531 1.1641 0.0000 C -3.8374 0.1385 0.0000 H -4.2163 -1.7550 0.8858

C 2.1366 1.6578 -0.0000 C -2.7339 0.9998 0.0000 H -2.9468 -3.8986 0.0000

C 2.5710 -1.1082 -0.0000 C -2.9539 2.3842 -0.0000 H -0.6473 -4.8337 -0.0000

C 1.2729 -0.6194 -0.0000 C -4.2401 2.9010 -0.0000 H 1.3222 -3.3046 -0.0000

C 1.0558 0.7866 -0.0000 C -5.3343 2.0400 -0.0000 H -2.0860 3.0614 -0.0000

C -0.2911 1.2917 -0.0000 C -5.1317 0.6677 0.0000 H -4.3948 3.9847 -0.0000

C -1.3700 0.4648 0.0000 H 7.0951 -0.2346 0.0000 H -6.3515 2.4447 -0.0000

C -3.6880 -1.3432 0.0000 H 6.7118 2.2115 0.0000 H -5.9912 -0.0124 0.0000

C -1.1816 -0.9728 0.0000 H 4.3991 3.1250 0.0000

532
 
Table 3.258: Table of thermodynamic data as a function of temperature for 4HDibenzo[a,de]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.312 395.823 395.823 ∞

100 107.472 350.603 766.057 −41.545 422.797 470.698 −245.862 

200 207.623 454.171 584.335 −26.033 408.608 524.243 −136.915 

250 266.136 506.731 563.536 −14.201 401.871 553.931 −115.735 

298.15 323.668 558.531 558.531 0.000 395.823 583.780 −102.274 

300 325.860 560.540 558.537 0.601 395.600 584.945 −101.846 

350 383.683 615.154 562.718 18.352 389.985 616.959 −92.074 

400 437.574 669.956 572.699 38.903 385.079 649.718 −84.843 

450 486.577 724.374 586.534 62.028 380.816 683.058 −79.286 

500 530.513 777.958 603.006 87.476 377.118 716.862 −74.889 

600 604.482 881.483 640.867 144.370 371.130 785.405 −68.374 

700 663.272 979.248 682.295 207.867 366.798 854.821 −63.786 

800 710.641 1071.017 725.211 276.645 363.927 924.740 −60.378 

900 749.397 1157.030 768.464 349.709 362.324 994.937 −57.743 

1000 781.519 1237.700 811.397 426.303 361.812 1065.264 −55.643 

1100 808.412 1313.485 853.632 505.839 362.185 1135.607 −53.924 

1200 831.109 1384.827 894.955 587.846 363.294 1205.865 −52.489 

1300 850.394 1452.133 935.251 671.947 364.951 1276.019 −51.270 

1400 866.878 1515.773 974.465 757.832 367.024 1346.032 −50.220 

1500 881.046 1576.077 1012.580 845.246 369.424 1415.886 −49.305 

1600 893.285 1633.338 1049.603 933.977 372.022 1485.564 −48.498 

1700 903.912 1687.820 1085.556 1023.849 374.742 1555.053 −47.780 

1800 913.181 1739.754 1120.469 1114.714 377.510 1624.440 −47.139 

1900 921.303 1789.350 1154.378 1206.447 380.292 1693.624 −46.560 

2000 928.451 1836.792 1187.321 1298.942 383.032 1762.687 −46.036 

2100 934.768 1882.247 1219.338 1392.109 385.657 1831.601 −45.558 

2200 940.372 1925.864 1250.468 1485.872 388.162 1900.397 −45.120 

2300 945.364 1967.778 1280.750 1580.163 390.541 1969.080 −44.718 

2400 949.826 2008.108 1310.222 1674.927 392.726 2037.619 −44.347 

2500 953.828 2046.965 1338.919 1770.113 394.728 2106.176 −44.005 

2600 957.429 2084.446 1366.877 1865.679 396.510 2174.549 −43.686 

2700 960.680 2120.641 1394.128 1961.588 398.076 2242.923 −43.391 

2800 963.624 2155.633 1420.703 2057.805 399.402 2311.266 −43.116 

2900 966.296 2189.495 1446.632 2154.303 400.458 2379.515 −42.859 

3000 968.730 2222.296 1471.944 2251.056 401.285 2447.756 −42.618 

3100 970.951 2254.097 1496.664 2348.042 401.811 2515.904 −42.392 

3200 972.983 2284.956 1520.819 2445.240 402.073 2584.107 −42.180 

3300 974.847 2314.925 1544.431 2542.633 402.054 2652.342 −41.982 

3400 976.561 2344.053 1567.523 2640.205 401.728 2720.503 −41.795 

3500 978.139 2372.384 1590.116 2737.941 401.099 2788.661 −41.618 

3600 979.596 2399.960 1612.230 2835.829 400.187 2856.920 −41.452 

3700 980.943 2426.819 1633.885 2933.856 398.963 2925.227 −41.296 

3800 982.192 2452.996 1655.097 3032.014 397.400 2993.512 −41.148 

3900 983.351 2478.524 1675.885 3130.292 395.539 3061.799 −41.007 

4000 984.428 2503.434 1696.263 3228.681 393.363 3130.264 −40.876 

4100 985.432 2527.754 1716.248 3327.175 390.838 3198.718 −40.751 

4200 986.368 2551.512 1735.854 3425.765 387.992 3267.230 −40.633 

4300 987.242 2574.732 1755.094 3524.446 384.809 3335.730 −40.520 

4400 988.060 2597.438 1773.981 3623.212 381.299 3404.395 −40.414 

4500 988.826 2619.651 1792.527 3722.057 377.475 3473.196 −40.315 

4600 989.545 2641.392 1810.746 3820.975 373.289 3542.089 −40.221 

4700 990.220 2662.681 1828.646 3919.964 368.753 3610.973 −40.131 

4800 990.855 2683.535 1846.240 4019.018 363.914 3680.055 −40.046 

4900 991.453 2703.972 1863.537 4118.134 358.699 3749.116 −39.965 

5000 992.017 2724.008 1880.546 4217.308 353.198 3818.463 −39.890 

533
 
3.259. 7H-Benzo[de]pentacene
 

Formula: C25H16 

Mass: 316.395 g/mol 

CAS Number: 229-15-2 

Point Group: Cs 

Length: 16.76 Å 

Width: 9.591 Å 

Breadth: 4.171 Å 

L/B Ratio: 1.748 

Cartesian coordinates:

C 6.4839 -0.9420 0.0000 C -1.8363 2.0409 0.0000 H 5.1453 -2.6141 0.0000

C 6.6138 0.4777 0.0000 C -3.1639 1.3655 0.0000 H 3.1541 2.5907 -0.0000

C 5.5108 1.2728 -0.0000 C -4.3028 2.1388 0.0000 H 2.6982 -2.3918 0.0000

C 5.2551 -1.5237 0.0000 C -5.5808 1.5423 0.0000 H 0.7069 2.8068 0.0000

C 4.0685 -0.7192 0.0000 C -5.7070 0.1794 0.0000 H 0.2485 -2.1654 0.0000

C 4.1980 0.6971 0.0000 C -3.2693 -0.0525 0.0000 H -1.7784 2.7083 0.8858

C 3.0546 1.4983 -0.0000 C -4.5508 -0.6448 0.0000 H -1.7784 2.7083 -0.8858

C 2.7988 -1.2995 0.0000 C -4.6724 -2.0603 0.0000 H -4.2252 3.2320 0.0000

C 1.6538 -0.4969 0.0000 C -3.5523 -2.8459 0.0000 H -6.4677 2.1844 0.0000

C 1.7834 0.9172 0.0000 C -2.2701 -2.2592 0.0000 H -6.6955 -0.2934 0.0000

C 0.5979 1.7150 0.0000 C -2.1126 -0.8894 0.0000 H -5.6731 -2.5069 0.0000

C 0.3454 -1.0675 0.0000 H 7.3932 -1.5519 0.0000 H -3.6364 -3.9376 0.0000

C -0.7795 -0.2840 0.0000 H 7.6186 0.9125 0.0000 H -1.3807 -2.9080 0.0000

C -0.6444 1.1441 0.0000 H 5.6008 2.3650 -0.0000

534
 
Table 3.259: Table of thermodynamic data as a function of temperature for 7H-Benzo[de]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.208 406.327 406.327 ∞

100 106.207 350.627 765.669 −41.504 433.342 481.241 −251.369 

200 207.502 453.609 583.955 −26.069 419.075 534.822 −139.678 

250 266.552 506.203 563.121 −14.229 412.346 564.538 −117.951 

298.15 324.392 558.106 558.106 0.000 406.327 594.410 −104.136 

300 326.592 560.119 558.112 0.602 406.105 595.576 −103.697 

350 384.563 614.859 562.303 18.395 400.531 627.607 −93.663 

400 438.499 669.783 572.306 38.991 395.670 660.379 −86.235 

450 487.491 724.309 586.172 62.162 391.454 693.725 −80.524 

500 531.389 777.988 602.678 87.655 387.800 727.530 −76.003 

600 605.257 881.663 640.612 144.631 381.895 796.062 −69.302 

700 663.953 979.540 682.111 208.201 377.636 865.454 −64.580 

800 711.243 1071.395 725.092 277.043 374.828 935.339 −61.070 

900 749.935 1157.475 768.404 350.164 373.283 1005.495 −58.356 

1000 782.003 1238.200 811.390 426.809 372.821 1075.775 −56.192 

1100 808.850 1314.028 853.673 506.391 373.241 1146.065 −54.421 

1200 831.507 1385.406 895.040 588.440 374.391 1216.267 −52.942 

1300 850.757 1452.743 935.375 672.579 376.087 1286.361 −51.686 

1400 867.210 1516.409 974.624 758.498 378.194 1356.312 −50.604 

1500 881.350 1576.734 1012.772 845.944 380.626 1426.101 −49.660 

1600 893.565 1634.015 1049.825 934.704 383.253 1495.713 −48.829 

1700 904.169 1688.512 1085.805 1024.603 386.000 1565.133 −48.090 

1800 913.418 1740.461 1120.743 1115.493 388.793 1634.450 −47.430 

1900 921.522 1790.069 1154.675 1207.248 391.597 1703.563 −46.833 

2000 928.654 1837.522 1187.639 1299.765 394.359 1772.553 −46.293 

2100 934.956 1882.986 1219.676 1392.952 397.002 1841.394 −45.801 

2200 940.547 1926.612 1250.825 1486.732 399.526 1910.116 −45.351 

2300 945.527 1968.533 1281.124 1581.041 401.921 1978.723 −44.937 

2400 949.978 2008.870 1310.612 1675.820 404.123 2047.186 −44.555 

2500 953.970 2047.733 1339.324 1771.021 406.139 2115.667 −44.204 

2600 957.562 2085.219 1367.296 1866.601 407.934 2183.963 −43.875 

2700 960.805 2121.420 1394.560 1962.522 409.513 2252.259 −43.572 

2800 963.741 2156.416 1421.148 2058.751 410.851 2320.524 −43.289 

2900 966.407 2190.282 1447.089 2155.261 411.919 2388.695 −43.024 

3000 968.834 2223.086 1472.411 2252.025 412.756 2456.857 −42.777 

3100 971.049 2254.891 1497.142 2349.020 413.292 2524.926 −42.544 

3200 973.076 2285.753 1521.306 2446.228 413.564 2593.050 −42.326 

3300 974.935 2315.725 1544.928 2543.630 413.554 2661.204 −42.122 

3400 976.644 2344.855 1568.029 2641.210 413.237 2729.286 −41.930 

3500 978.218 2373.189 1590.630 2738.954 412.616 2797.363 −41.747 

3600 979.671 2400.767 1612.753 2836.850 411.711 2865.541 −41.577 

3700 981.014 2427.627 1634.415 2934.885 410.495 2933.768 −41.417 

3800 982.260 2453.806 1655.635 3033.049 408.939 3001.972 −41.264 

3900 983.415 2479.336 1676.430 3131.334 407.084 3070.178 −41.120 

4000 984.490 2504.247 1696.815 3229.729 404.914 3138.561 −40.985 

4100 985.490 2528.569 1716.806 3328.229 402.396 3206.934 −40.856 

4200 986.424 2552.329 1736.418 3426.825 399.555 3275.364 −40.734 

4300 987.296 2575.550 1755.663 3525.512 396.378 3343.783 −40.618 

4400 988.111 2598.257 1774.556 3624.283 392.873 3412.365 −40.509 

4500 988.876 2620.471 1793.108 3723.132 389.054 3481.085 −40.407 

4600 989.592 2642.213 1811.332 3822.056 384.873 3549.896 −40.310 

4700 990.266 2663.503 1829.237 3921.049 380.342 3618.698 −40.216 

4800 990.899 2684.358 1846.836 4020.108 375.507 3687.697 −40.129 

4900 991.495 2704.796 1864.137 4119.228 370.297 3756.676 −40.046 

5000 992.057 2724.833 1881.152 4218.406 364.800 3825.941 −39.969 

535
 
3.260. Rubicene
 

Other names: Diindeno[1,2,3-de,1',2',3'-kl]anthracene 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 197-61-5 

Point Group: C2h 

Length: 14.75 Å 

Width: 10.76 Å 

Breadth: 3.891 Å 

L/B Ratio: 1.371 

Cartesian coordinates:

C 4.7089 0.8221 0.0000 C -1.0268 -0.8568 0.0000 H -5.1576 -1.8204 0.0000

C 3.3385 0.6611 0.0000 C -1.3130 0.5282 0.0000 H -3.1027 2.7740 0.0000

C 2.7704 -0.6520 0.0000 C 0.3083 -2.8693 0.0000 H -3.0375 -3.6326 0.0000

C 3.5697 -1.7774 0.0000 C -0.8473 -3.5985 0.0000 H -0.7979 -4.6930 0.0000

C 4.9575 -1.5981 0.0000 C -2.1477 -2.9952 0.0000 H 1.3057 -3.3380 0.0000

C 5.5129 -0.3255 0.0000 C -2.2392 -1.6376 0.0000 H 3.0375 3.6326 0.0000

C 2.2392 1.6377 0.0000 C -3.3385 -0.6611 0.0000 H 0.7978 4.6929 0.0000

C 2.1477 2.9952 0.0000 C -4.7089 -0.8221 0.0000 H -1.3057 3.3380 0.0000

C 0.8472 3.5985 0.0000 C -5.5130 0.3255 0.0000 H 3.1026 -2.7739 0.0000

C -0.3083 2.8693 0.0000 C -4.9575 1.5982 0.0000 H 5.6116 -2.4762 0.0000

C -0.2543 1.4393 0.0000 C -3.5697 1.7774 0.0000 H 6.6022 -0.2120 0.0000

C 1.0268 0.8568 0.0000 C -2.7704 0.6520 0.0000 H 5.1576 1.8204 0.0000

C 1.3131 -0.5282 0.0000 H -5.6115 2.4763 0.0000

C 0.2544 -1.4393 0.0000 H -6.6022 0.2120 0.0000

536
 
Table 3.260: Table of thermodynamic data as a function of temperature for Rubicene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −47.643 504.267 504.267 ∞

100 105.696 337.929 749.096 −41.117 527.192 566.383 −295.842 

200 205.370 440.094 569.141 −25.810 515.165 610.350 −159.404 

250 263.875 492.149 548.513 −14.091 509.416 634.810 −132.633 

298.15 321.330 543.546 543.546 0.000 504.267 659.440 −115.529 

300 323.516 545.541 543.552 0.596 504.076 660.401 −114.984 

350 381.087 599.777 547.704 18.225 499.316 686.843 −102.504 

400 434.572 654.208 557.617 38.636 495.176 713.913 −93.226 

450 483.058 708.243 571.357 61.599 491.584 741.475 −86.066 

500 526.400 761.426 587.713 86.856 488.459 769.432 −80.380 

600 599.026 864.084 625.296 143.273 483.345 826.132 −71.920 

700 656.350 960.899 666.396 206.152 479.560 883.586 −65.933 

800 702.211 1051.646 708.943 274.162 476.953 941.486 −61.471 

900 739.485 1136.579 751.792 346.309 475.372 999.643 −58.017 

1000 770.200 1216.132 794.291 421.841 474.678 1057.940 −55.260 

1100 795.792 1290.776 836.069 500.178 474.698 1116.280 −53.007 

1200 817.306 1360.968 876.915 580.863 475.311 1174.573 −51.127 

1300 835.529 1427.127 916.719 663.530 476.357 1232.808 −49.534 

1400 851.066 1489.630 955.430 747.880 477.719 1290.953 −48.165 

1500 864.393 1548.813 993.033 833.670 479.328 1348.994 −46.975 

1600 875.886 1604.976 1029.540 920.697 481.069 1406.913 −45.930 

1700 885.851 1658.382 1064.973 1008.796 482.878 1464.699 −45.004 

1800 894.533 1709.267 1099.364 1097.825 484.687 1522.439 −44.179 

1900 902.134 1757.840 1132.752 1187.667 486.470 1580.029 −43.437 

2000 908.817 1804.287 1165.176 1278.221 488.181 1637.551 −42.768 

2100 914.720 1848.774 1196.677 1369.404 489.748 1694.977 −42.159 

2200 919.954 1891.450 1227.294 1461.143 491.172 1752.335 −41.605 

2300 924.613 1932.448 1257.068 1553.376 492.449 1809.631 −41.097 

2400 928.776 1971.889 1286.036 1646.049 493.516 1866.829 −40.630 

2500 932.509 2009.881 1314.234 1739.117 494.383 1924.094 −40.201 

2600 935.866 2046.521 1341.699 1832.538 495.019 1981.218 −39.802 

2700 938.897 2081.899 1368.462 1926.279 495.428 2038.392 −39.434 

2800 941.639 2116.094 1394.556 2020.308 495.586 2095.574 −39.093 

2900 944.129 2149.182 1420.010 2114.598 495.466 2152.706 −38.774 

3000 946.396 2181.228 1444.853 2209.126 495.111 2209.871 −38.476 

3100 948.464 2212.295 1469.110 2303.871 494.448 2266.979 −38.198 

3200 950.357 2242.437 1492.808 2398.813 493.516 2324.184 −37.938 

3300 952.092 2271.708 1515.970 2493.937 492.300 2381.459 −37.695 

3400 953.687 2300.155 1538.618 2589.227 490.772 2438.692 −37.465 

3500 955.156 2327.822 1560.773 2684.670 488.938 2495.958 −37.249 

3600 956.512 2354.749 1582.456 2780.254 486.819 2553.365 −37.048 

3700 957.765 2380.973 1603.684 2875.969 484.386 2610.849 −36.858 

3800 958.927 2406.531 1624.477 2971.804 481.614 2668.348 −36.678 

3900 960.005 2431.454 1644.851 3067.752 478.543 2725.872 −36.508 

4000 961.008 2455.772 1664.821 3163.803 475.156 2783.613 −36.350 

4100 961.941 2479.513 1684.403 3259.951 471.421 2841.373 −36.199 

4200 962.812 2502.704 1703.611 3356.189 467.364 2899.219 −36.056 

4300 963.625 2525.369 1722.459 3452.511 462.972 2957.079 −35.921 

4400 964.386 2547.531 1740.960 3548.912 458.254 3015.133 −35.793 

4500 965.098 2569.212 1759.126 3645.387 453.224 3073.350 −35.674 

4600 965.767 2590.431 1776.968 3741.930 447.831 3131.693 −35.561 

4700 966.395 2611.208 1794.497 3838.539 442.092 3190.047 −35.453 

4800 966.985 2631.560 1811.725 3935.208 436.048 3248.628 −35.352 

4900 967.541 2651.504 1828.660 4031.935 429.631 3307.209 −35.255 

5000 968.065 2671.056 1845.313 4128.715 422.928 3366.101 −35.165 

537
 
3.261. Acenaphtho[1,2-j]fluoranthene
 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 193-21-5 

Point Group: C2v 

Length: 15.11 Å 

Width: 10.02 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.509 

Cartesian coordinates:

C 4.2169 0.7931 0.0000 C -0.7020 -2.6947 0.0000 H -3.8536 -3.1438 0.0000

C 4.1977 2.2156 0.0000 C 0.7038 -2.6942 0.0000 H -0.8269 2.8092 0.0000

C 2.9962 2.8797 0.0000 C -1.7183 0.8395 0.0000 H -2.9899 3.9734 0.0000

C 1.7413 2.2086 0.0000 C -1.7428 2.2074 0.0000 H -5.1479 2.7596 0.0000

C 1.7177 0.8406 0.0000 C -2.9980 2.8777 0.0000 H -1.2569 -3.6386 0.0000

C 2.9789 0.1623 0.0000 C -4.1991 2.2128 0.0000 H 1.2595 -3.6377 0.0000

C 5.3594 -0.0551 0.0000 C -4.2174 0.7904 0.0000 H 5.1462 2.7629 0.0000

C 5.2054 -1.4208 0.0000 C -2.9791 0.1603 0.0000 H 2.9872 3.9754 0.0000

C 3.9297 -2.0492 0.0000 C -2.8158 -1.2563 0.0000 H 0.8254 2.8103 0.0000

C 2.8166 -1.2543 0.0000 C -3.9283 -2.0518 0.0000 H 3.8553 -3.1412 0.0000

C 1.3696 -1.4910 0.0000 C -5.2045 -1.4242 0.0000 H 6.0930 -2.0631 0.0000

C 0.6882 -0.2146 0.0000 C -5.3594 -0.0587 0.0000 H 6.3565 0.3978 0.0000

C -0.6880 -0.2151 0.0000 H -6.3568 0.3937 0.0000

C -1.3685 -1.4920 0.0000 H -6.0916 -2.0671 0.0000

538
 
Table 3.261: Table of thermodynamic data as a function of temperature for Acenaphtho[1,2­

j]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −47.236 502.286 502.286 ∞

100 103.273 339.165 746.958 −40.779 525.549 564.617 −294.919 

200 203.663 439.702 568.215 −25.703 513.292 608.555 −158.935 

250 262.835 491.452 547.659 −14.052 507.474 633.042 −132.264 

298.15 320.708 542.705 542.705 0.000 502.286 657.710 −115.226 

300 322.906 544.695 542.711 0.595 502.095 658.673 −114.683 

350 380.722 598.858 546.856 18.200 497.311 685.159 −102.252 

400 434.339 653.249 556.757 38.597 493.156 712.276 −93.012 

450 482.894 707.262 570.485 61.550 489.554 739.887 −85.882 

500 526.271 760.429 586.830 86.800 486.422 767.893 −80.220 

600 598.926 863.067 624.392 143.205 481.297 824.694 −71.795 

700 656.261 959.868 665.475 206.075 477.502 882.251 −65.833 

800 702.127 1050.603 708.007 274.076 474.887 940.254 −61.391 

900 739.407 1135.527 750.844 346.215 473.297 998.516 −57.951 

1000 770.127 1215.072 793.332 421.740 472.596 1056.918 −55.207 

1100 795.725 1289.709 835.100 500.070 472.609 1115.364 −52.963 

1200 817.245 1359.895 875.938 580.749 473.216 1173.765 −51.092 

1300 835.473 1426.049 915.734 663.410 474.256 1232.107 −49.506 

1400 851.015 1488.548 954.438 747.754 475.612 1290.360 −48.143 

1500 864.345 1547.728 992.036 833.539 477.217 1348.509 −46.958 

1600 875.842 1603.888 1028.537 920.562 478.953 1406.537 −45.918 

1700 885.810 1657.292 1063.964 1008.656 480.758 1464.432 −44.996 

1800 894.496 1708.175 1098.352 1097.681 482.563 1522.281 −44.175 

1900 902.099 1756.746 1131.736 1187.520 484.343 1579.980 −43.436 

2000 908.786 1803.191 1164.156 1278.071 486.050 1637.612 −42.769 

2100 914.691 1847.677 1195.653 1369.251 487.614 1695.148 −42.164 

2200 919.927 1890.351 1226.267 1460.987 489.035 1752.615 −41.612 

2300 924.588 1931.349 1256.037 1553.217 490.310 1810.021 −41.106 

2400 928.752 1970.788 1285.002 1645.888 491.374 1867.329 −40.641 

2500 932.486 2008.779 1313.198 1738.953 492.239 1924.705 −40.214 

2600 935.846 2045.418 1340.660 1832.372 492.873 1981.939 −39.817 

2700 938.877 2080.795 1367.421 1926.111 493.279 2039.223 −39.450 

2800 941.621 2114.990 1393.512 2020.138 493.436 2096.516 −39.110 

2900 944.112 2148.077 1418.964 2114.427 493.314 2153.758 −38.793 

3000 946.380 2180.123 1443.805 2208.953 492.958 2211.034 −38.497 

3100 948.449 2211.189 1468.061 2303.696 492.293 2268.252 −38.219 

3200 950.342 2241.331 1491.757 2398.637 491.359 2325.567 −37.960 

3300 952.078 2270.602 1514.917 2493.759 490.142 2382.954 −37.718 

3400 953.674 2299.048 1537.563 2589.048 488.612 2440.297 −37.490 

3500 955.144 2326.714 1559.717 2684.490 486.777 2497.674 −37.275 

3600 956.500 2353.641 1581.398 2780.073 484.657 2555.191 −37.074 

3700 957.754 2379.865 1602.625 2875.787 482.223 2612.786 −36.885 

3800 958.917 2405.422 1623.417 2971.621 479.450 2670.396 −36.706 

3900 959.995 2430.345 1643.789 3067.567 476.377 2728.031 −36.537 

4000 960.998 2454.663 1663.758 3163.617 472.990 2785.883 −36.379 

4100 961.932 2478.404 1683.339 3259.764 469.254 2843.753 −36.229 

4200 962.803 2501.595 1702.547 3356.002 465.196 2901.710 −36.087 

4300 963.617 2524.259 1721.394 3452.323 460.803 2959.682 −35.952 

4400 964.378 2546.421 1739.893 3548.723 456.085 3017.847 −35.826 

4500 965.091 2568.102 1758.058 3645.197 451.053 3076.175 −35.707 

4600 965.759 2589.321 1775.899 3741.740 445.660 3134.628 −35.594 

4700 966.388 2610.097 1793.428 3838.348 439.920 3193.094 −35.487 

4800 966.978 2630.449 1810.654 3935.016 433.875 3251.786 −35.386 

4900 967.534 2650.394 1827.589 4031.742 427.457 3310.478 −35.289 

5000 968.059 2669.946 1844.241 4128.522 420.754 3369.481 −35.200 

539
 
3.262. Acenaphtho[1,2-k]fluoranthene
 

Other names: Benzo[1,2-a,4,5-a']diacenaphthylene 

3,4,1,6-Di(1,8-naphthylene)benzene 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 207-02-3 

Point Group: D2h 

Length: 15.38 Å 

Width: 9.208 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.670 

Cartesian coordinates:

C 4.7680 0.0016 0.0000 C 0.0006 -1.4420 0.0000 H -2.6386 -3.3359 0.0000

C 5.3923 1.2809 0.0000 C 1.1831 -0.7140 0.0000 H -2.6412 3.3339 0.0000

C 4.6256 2.4218 0.0000 C -2.5763 1.1806 0.0000 H -5.1213 3.3965 0.0000

C 3.2024 2.3977 0.0000 C -3.2041 2.3953 0.0000 H -6.4868 1.3343 0.0000

C 2.5754 1.1826 0.0000 C -4.6273 2.4185 0.0000 H 0.0011 -2.5365 0.0000

C 3.3798 0.0014 0.0000 C -5.3931 1.2770 0.0000 H -0.0004 2.5367 0.0000

C 5.3928 -1.2774 0.0000 C -4.7680 -0.0018 0.0000 H 6.4859 1.3389 0.0000

C 4.6268 -2.4188 0.0000 C -3.3797 -0.0012 0.0000 H 5.1189 3.4002 0.0000

C 3.2035 -2.3952 0.0000 C -2.5754 -1.1824 0.0000 H 2.6390 3.3359 0.0000

C 2.5763 -1.1803 0.0000 C -3.2020 -2.3977 0.0000 H 2.6408 -3.3338 0.0000

C 1.1826 0.7153 0.0000 C -4.6253 -2.4221 0.0000 H 5.1205 -3.3969 0.0000

C -0.0006 1.4423 0.0000 C -5.3921 -1.2813 0.0000 H 6.4864 -1.3348 0.0000

C -1.1831 0.7143 0.0000 H -6.4857 -1.3393 0.0000

C -1.1826 -0.7151 0.0000 H -5.1183 -3.4006 0.0000

540
 
Table 3.262: Table of thermodynamic data as a function of temperature for Acenaphtho[1,2­

k]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −47.158 487.613 487.613 ∞

100 103.133 331.120 738.847 −40.773 510.883 550.755 −287.679 

200 203.613 431.570 560.110 −25.708 498.613 595.503 −155.526 

250 262.898 483.321 539.549 −14.057 492.796 620.397 −129.622 

298.15 320.847 534.592 534.592 0.000 487.613 645.456 −113.079 

300 323.047 536.584 534.598 0.596 487.422 646.434 −112.552 

350 380.898 590.771 538.746 18.209 482.646 673.325 −100.486 

400 434.523 645.187 548.651 38.614 478.501 700.846 −91.519 

450 483.074 699.221 562.385 61.576 474.907 728.859 −84.602 

500 526.446 752.407 578.737 86.835 471.785 757.267 −79.109 

600 599.102 855.077 616.313 143.258 466.676 814.869 −70.939 

700 656.455 951.905 657.411 206.146 462.900 873.223 −65.159 

800 702.347 1042.668 699.958 274.168 460.306 932.021 −60.853 

900 739.650 1127.620 742.808 346.330 458.739 991.075 −57.519 

1000 770.389 1207.191 785.311 421.880 458.063 1050.267 −54.859 

1100 795.996 1281.854 827.093 500.237 458.104 1109.500 −52.685 

1200 817.519 1352.064 867.944 580.943 458.738 1168.684 −50.870 

1300 835.745 1418.240 907.754 663.631 459.805 1227.809 −49.333 

1400 851.281 1480.759 946.471 748.003 461.188 1286.841 −48.012 

1500 864.603 1539.957 984.081 833.814 462.819 1345.769 −46.863 

1600 876.090 1596.133 1020.594 920.862 464.581 1404.573 −45.854 

1700 886.047 1649.551 1056.033 1008.981 466.409 1463.243 −44.959 

1800 894.720 1700.447 1090.431 1098.029 468.237 1521.865 −44.162 

1900 902.312 1749.030 1123.826 1187.889 470.039 1580.336 −43.446 

2000 908.987 1795.486 1156.256 1278.461 471.767 1638.739 −42.799 

2100 914.881 1839.981 1187.762 1369.660 473.351 1697.045 −42.211 

2200 920.106 1882.665 1218.385 1461.415 474.790 1755.281 −41.675 

2300 924.757 1923.670 1248.164 1553.663 476.083 1813.456 −41.184 

2400 928.913 1963.116 1277.137 1646.350 477.163 1871.531 −40.732 

2500 932.638 2001.113 1305.341 1739.431 478.044 1929.673 −40.317 

2600 935.989 2037.758 1332.810 1832.865 478.692 1987.674 −39.932 

2700 939.012 2073.141 1359.579 1926.618 479.113 2045.724 −39.576 

2800 941.749 2107.341 1385.677 2020.658 479.282 2103.782 −39.246 

2900 944.234 2140.432 1411.136 2114.959 479.173 2161.789 −38.937 

3000 946.495 2172.482 1435.982 2209.497 478.829 2219.829 −38.650 

3100 948.558 2203.551 1460.244 2304.251 478.175 2277.811 −38.380 

3200 950.446 2233.697 1483.946 2399.203 477.252 2335.890 −38.129 

3300 952.177 2262.970 1507.111 2494.335 476.045 2394.039 −37.894 

3400 953.768 2291.420 1529.763 2589.634 474.525 2452.146 −37.672 

3500 955.233 2319.089 1551.921 2685.085 472.699 2510.285 −37.463 

3600 956.585 2346.017 1573.607 2780.676 470.588 2568.565 −37.268 

3700 957.836 2372.244 1594.839 2876.398 468.162 2626.922 −37.085 

3800 958.994 2397.804 1615.635 2972.241 465.397 2685.294 −36.911 

3900 960.069 2422.728 1636.011 3068.194 462.332 2743.691 −36.747 

4000 961.069 2447.048 1655.985 3164.252 458.951 2802.305 −36.594 

4100 962.000 2470.790 1675.570 3260.406 455.222 2860.936 −36.448 

4200 962.868 2493.983 1694.781 3356.650 451.171 2919.655 −36.310 

4300 963.679 2516.649 1713.631 3452.978 446.785 2978.387 −36.179 

4400 964.437 2538.813 1732.134 3549.384 442.072 3037.313 −36.057 

4500 965.148 2560.494 1750.302 3645.863 437.047 3096.402 −35.941 

4600 965.815 2581.714 1768.147 3742.412 431.659 3155.616 −35.832 

4700 966.441 2602.492 1785.678 3839.025 425.924 3214.842 −35.728 

4800 967.029 2622.845 1802.908 3935.699 419.885 3274.295 −35.631 

4900 967.584 2642.791 1819.846 4032.430 413.472 3333.747 −35.537 

5000 968.106 2662.344 1836.501 4129.214 406.774 3393.510 −35.451 

541
 
3.263. Fluoreno[3,2,1,9-defg]chrysene
 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 192-35-8 

Point Group: Cs 

Length: 13.75 Å 

Width: 12.11 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.135 

Cartesian coordinates:

C 4.6729 0.4980 0.0000 C -2.7441 -3.6792 0.0000 H 3.4059 3.6661 0.0000

C 4.6252 1.8806 0.0000 C -1.5412 -4.4202 0.0000 H 2.2611 -3.4821 0.0000

C 3.4069 2.5701 0.0000 C -0.3324 -3.7770 0.0000 H 4.4111 -2.2124 0.0000

C 3.4795 -0.2458 0.0000 C -0.1556 0.3983 0.0000 H 0.9194 3.6653 0.0000

C 2.2811 -2.3815 0.0000 C -0.2240 1.8502 0.0000 H -3.6404 -1.7158 0.0000

C 3.4508 -1.6838 0.0000 C -1.4061 -0.2005 0.0000 H -3.6999 -4.2132 0.0000

C 1.0179 -1.7042 0.0000 C -2.3811 0.8992 0.0000 H -1.5878 -5.5140 0.0000

C 2.2573 0.4523 0.0000 C -1.6652 2.1423 0.0000 H 0.6165 -4.3361 0.0000

C 2.2024 1.8746 0.0000 C -2.3471 3.3414 0.0000 H -1.8075 4.2936 0.0000

C 0.9201 2.5698 0.0000 C -3.7475 3.3113 0.0000 H -4.3016 4.2558 0.0000

C 1.0523 -0.3086 0.0000 C -4.4402 2.1089 0.0000 H -5.5352 2.1133 0.0000

C -0.2596 -2.3594 0.0000 C -3.7615 0.8851 0.0000 H -4.3002 -0.0736 0.0000

C -1.4746 -1.6173 0.0000 H 5.6358 -0.0248 0.0000

C -2.7129 -2.3103 0.0000 H 5.5588 2.4537 0.0000

542
 
Table 3.263: Table of thermodynamic data as a function of temperature for Fluoreno[3,2,1,9­

defg]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.877 449.294 449.294 ∞

100 101.609 337.556 744.023 −40.647 472.689 511.918 −267.393 

200 203.276 437.512 565.742 −25.646 460.356 556.057 −145.224 

250 262.263 489.160 545.233 −14.018 454.515 580.657 −121.319 

298.15 319.894 540.291 540.291 0.000 449.294 605.438 −106.068 

300 322.083 542.276 540.297 0.594 449.101 606.405 −105.582 

350 379.710 596.297 544.432 18.153 444.271 633.015 −94.470 

400 433.224 650.546 554.306 38.496 440.063 660.264 −86.220 

450 481.745 704.424 567.999 61.391 436.403 688.014 −79.861 

500 525.139 757.471 584.302 86.585 433.214 716.164 −74.816 

600 597.899 859.911 621.775 142.881 427.980 773.272 −67.318 

700 655.372 956.563 662.770 205.655 424.090 831.152 −62.020 

800 701.371 1047.189 705.221 273.575 421.392 889.491 −58.077 

900 738.766 1132.031 747.982 345.644 419.733 948.099 −55.025 

1000 769.583 1211.513 790.404 421.109 418.973 1006.854 −52.592 

1100 795.260 1286.102 832.112 499.389 418.936 1065.659 −50.603 

1200 816.845 1356.251 872.897 580.025 419.500 1124.422 −48.944 

1300 835.126 1422.375 912.646 662.648 420.502 1183.130 −47.538 

1400 850.712 1484.850 951.307 746.960 421.826 1241.752 −46.329 

1500 864.079 1544.011 988.866 832.717 423.403 1300.272 −45.279 

1600 875.607 1600.154 1025.332 919.715 425.114 1358.672 −44.355 

1700 885.602 1653.544 1060.728 1007.787 426.896 1416.942 −43.536 

1800 894.309 1704.416 1095.087 1096.793 428.681 1475.165 −42.807 

1900 901.931 1752.978 1128.444 1186.613 430.444 1533.241 −42.151 

2000 908.634 1799.415 1160.840 1277.148 432.135 1591.250 −41.558 

2100 914.552 1843.893 1192.315 1368.313 433.684 1649.164 −41.020 

2200 919.801 1886.562 1222.909 1460.036 435.092 1707.010 −40.529 

2300 924.472 1927.553 1252.660 1552.254 436.355 1764.795 −40.079 

2400 928.646 1966.988 1281.608 1644.914 437.408 1822.483 −39.664 

2500 932.389 2004.975 1309.787 1737.969 438.263 1880.239 −39.285 

2600 935.755 2041.611 1337.234 1831.379 438.887 1937.853 −38.931 

2700 938.793 2076.984 1363.981 1925.109 439.285 1995.519 −38.605 

2800 941.543 2111.176 1390.059 2019.129 439.433 2053.193 −38.302 

2900 944.040 2144.261 1415.499 2113.410 439.305 2110.816 −38.019 

3000 946.312 2176.304 1440.328 2207.929 438.941 2168.474 −37.756 

3100 948.385 2207.368 1464.572 2302.665 438.269 2226.074 −37.508 

3200 950.283 2237.508 1488.258 2397.600 437.330 2283.771 −37.278 

3300 952.022 2266.777 1511.408 2492.717 436.107 2341.540 −37.063 

3400 953.621 2295.222 1534.045 2588.000 434.572 2399.266 −36.859 

3500 955.094 2322.886 1556.190 2683.437 432.732 2457.026 −36.668 

3600 956.453 2349.811 1577.863 2779.015 430.607 2514.926 −36.490 

3700 957.710 2376.035 1599.082 2874.724 428.168 2572.904 −36.322 

3800 958.874 2401.591 1619.866 2970.554 425.391 2630.897 −36.163 

3900 959.955 2426.512 1640.231 3066.496 422.314 2688.915 −36.013 

4000 960.960 2450.829 1660.193 3162.542 418.922 2747.151 −35.873 

4100 961.896 2474.569 1679.768 3258.686 415.183 2805.404 −35.741 

4200 962.768 2497.759 1698.969 3354.919 411.121 2863.745 −35.615 

4300 963.584 2520.423 1717.810 3451.237 406.725 2922.100 −35.496 

4400 964.346 2542.584 1736.304 3547.634 402.003 2980.648 −35.384 

4500 965.061 2564.264 1754.463 3644.105 396.969 3039.360 −35.279 

4600 965.731 2585.482 1772.299 3740.645 391.573 3098.197 −35.180 

4700 966.360 2606.258 1789.822 3837.250 385.830 3157.047 −35.086 

4800 966.952 2626.610 1807.044 3933.916 379.783 3216.123 −34.998 

4900 967.509 2646.553 1823.974 4030.639 373.362 3275.198 −34.913 

5000 968.034 2666.105 1840.622 4127.416 366.656 3334.586 −34.835 

543
 
3.264. Benz[def]indeno[1,2,3-qr]chrysene
 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 111189-34-5 

Point Group: Cs 

Length: 14.99 Å 

Width: 11.13 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.347 

Cartesian coordinates:

C 5.3395 1.6229 0.0000 C 0.1848 -1.4239 0.0000 H 2.4571 3.4636 0.0000

C 4.5044 2.7301 0.0000 C -1.1056 -0.8173 0.0000 H 5.4819 -0.5475 0.0000

C 3.1109 2.5859 0.0000 C -2.2406 -1.6838 0.0000 H 1.9078 -4.3668 0.0000

C 4.8181 0.3228 0.0000 C -2.0088 -3.1178 0.0000 H 3.8501 -2.8208 0.0000

C 3.4477 0.1657 0.0000 C -0.7694 -3.6591 0.0000 H -0.1910 2.5138 0.0000

C 2.5833 1.3116 0.0000 C 0.4113 -2.8221 0.0000 H -4.3908 -1.7686 0.0000

C 2.6190 -1.0487 0.0000 C -3.6617 0.2828 0.0000 H -2.8956 -3.7628 0.0000

C 1.7258 -3.2860 0.0000 C -2.5396 1.1412 0.0000 H -0.6269 -4.7455 0.0000

C 2.8342 -2.4128 0.0000 C -2.7489 2.5454 0.0000 H -1.8633 3.1994 0.0000

C 1.2822 -0.5862 0.0000 C -4.0153 3.0654 0.0000 H -4.1716 4.1490 0.0000

C 1.1869 0.8497 0.0000 C -5.1371 2.2066 0.0000 H -6.1420 2.6415 0.0000

C -0.0462 1.4230 0.0000 C -4.9662 0.8483 0.0000 H -5.8326 0.1770 0.0000

C -1.2211 0.5813 0.0000 H 6.4256 1.7627 0.0000

C -3.4991 -1.1298 0.0000 H 4.9372 3.7360 0.0000

544
 
Table 3.264: Table of thermodynamic data as a function of temperature for Benz[def]indeno[1,2,3­

qr]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −47.035 445.885 445.885 ∞

100 102.075 340.654 747.740 −40.709 469.218 508.137 −265.418 

200 203.516 440.765 569.199 −25.687 456.906 551.956 −144.153 

250 262.691 492.487 548.657 −14.042 451.082 576.392 −120.428 

298.15 320.455 543.706 543.706 0.000 445.885 601.011 −105.292 

300 322.648 545.695 543.712 0.595 445.693 601.972 −104.810 

350 380.344 599.808 547.854 18.184 440.893 628.409 −93.783 

400 433.877 654.143 557.745 38.559 436.717 655.480 −85.595 

450 482.390 708.098 571.459 61.488 433.090 683.047 −79.284 

500 525.760 761.212 587.787 86.712 429.933 711.013 −74.277 

600 598.468 863.761 625.313 143.069 424.759 767.741 −66.836 

700 655.895 960.497 666.359 205.897 420.923 825.231 −61.578 

800 701.859 1051.190 708.856 273.867 418.276 883.173 −57.664 

900 739.225 1136.087 751.662 345.983 416.664 941.378 −54.635 

1000 770.016 1215.617 794.124 421.493 415.948 999.725 −52.219 

1100 795.668 1290.246 835.869 499.815 415.953 1058.118 −50.245 

1200 817.229 1360.429 876.687 580.491 416.557 1116.464 −48.597 

1300 835.487 1426.583 916.467 663.151 417.596 1174.753 −47.201 

1400 851.049 1489.084 955.157 747.498 418.955 1232.953 −46.001 

1500 864.394 1548.267 992.742 833.287 420.564 1291.048 −44.957 

1600 875.901 1604.430 1029.233 920.316 422.306 1349.022 −44.040 

1700 885.876 1657.838 1064.652 1008.416 424.116 1406.863 −43.227 

1800 894.565 1708.725 1099.031 1097.448 425.928 1464.657 −42.502 

1900 902.170 1757.299 1132.408 1187.293 427.715 1522.301 −41.850 

2000 908.856 1803.748 1164.823 1277.852 429.430 1579.877 −41.261 

2100 914.760 1848.237 1196.314 1369.038 431.000 1637.357 −40.726 

2200 919.995 1890.915 1226.924 1460.781 432.428 1694.768 −40.238 

2300 924.655 1931.915 1256.690 1553.018 433.710 1752.118 −39.791 

2400 928.817 1971.358 1285.651 1645.696 434.781 1809.369 −39.379 

2500 932.549 2009.351 1313.844 1738.767 435.652 1866.687 −39.001 

2600 935.906 2045.993 1341.303 1832.193 436.292 1923.864 −38.650 

2700 938.935 2081.372 1368.062 1925.938 436.705 1981.091 −38.326 

2800 941.677 2115.569 1394.151 2019.971 436.867 2038.326 −38.025 

2900 944.166 2148.658 1419.601 2114.265 436.751 2095.510 −37.743 

3000 946.431 2180.706 1444.440 2208.796 436.399 2152.727 −37.482 

3100 948.498 2211.773 1468.694 2303.544 435.739 2209.888 −37.236 

3200 950.389 2241.917 1492.389 2398.490 434.811 2267.144 −37.007 

3300 952.123 2271.189 1515.547 2493.617 433.598 2324.472 −36.793 

3400 953.717 2299.637 1538.193 2588.910 432.073 2381.756 −36.590 

3500 955.185 2327.304 1560.345 2684.356 430.242 2439.074 −36.400 

3600 956.540 2354.232 1582.025 2779.943 428.126 2496.533 −36.223 

3700 957.793 2380.457 1603.252 2875.661 425.696 2554.068 −36.056 

3800 958.953 2406.015 1624.042 2971.499 422.927 2611.619 −35.898 

3900 960.030 2430.939 1644.414 3067.449 419.858 2669.195 −35.749 

4000 961.032 2455.257 1664.382 3163.502 416.473 2726.987 −35.610 

4100 961.964 2478.999 1683.962 3259.653 412.741 2784.798 −35.478 

4200 962.834 2502.191 1703.169 3355.893 408.686 2842.695 −35.353 

4300 963.647 2524.857 1722.015 3452.218 404.297 2900.607 −35.235 

4400 964.407 2547.019 1740.514 3548.621 399.581 2958.712 −35.124 

4500 965.118 2568.700 1758.679 3645.097 394.552 3016.980 −35.019 

4600 965.786 2589.920 1776.519 3741.643 389.162 3075.374 −34.921 

4700 966.413 2610.697 1794.047 3838.253 383.424 3133.779 −34.827 

4800 967.003 2631.050 1811.274 3934.924 377.382 3192.411 −34.740 

4900 967.558 2650.994 1828.208 4031.653 370.967 3251.043 −34.656 

5000 968.082 2670.547 1844.860 4128.435 364.266 3309.986 −34.578 

545
 
3.265. Benz[def]indeno[1,2,3-hi]chrysene
 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 111189-33-4 

Point Group: Cs 

Length: 14.91 Å 

Width: 10.79 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.382 

Cartesian coordinates:

C 4.2130 -2.6170 0.0000 C -2.1512 2.3565 0.0000 H 5.5031 0.5512 0.0000

C 5.1522 -1.5954 0.0000 C -3.4297 1.8997 0.0000 H 2.0934 -3.1422 0.0000

C 4.7588 -0.2514 0.0000 C -3.7001 0.4929 0.0000 H 4.1229 2.9391 0.0000

C 2.8420 -2.3369 0.0000 C -5.0207 0.0067 0.0000 H 2.3504 4.6797 0.0000

C 2.4389 -1.0159 0.0000 C -5.2632 -1.3527 0.0000 H -0.0701 4.0820 0.0000

C 3.4094 0.0367 0.0000 C -4.2033 -2.2641 0.0000 H -1.9186 3.4319 0.0000

C 2.7001 1.3220 0.0000 C -0.1929 -0.8937 0.0000 H -4.2772 2.5947 0.0000

C 3.0704 2.6390 0.0000 C -1.2722 0.0640 0.0000 H -5.8545 0.7181 0.0000

C 2.0479 3.6268 0.0000 C -2.6224 -0.4188 0.0000 H -6.2930 -1.7254 0.0000

C 0.7105 3.3082 0.0000 C -2.8889 -1.8128 0.0000 H -4.4120 -3.3401 0.0000

C 1.3079 0.9972 0.0000 C -1.7805 -2.7410 0.0000 H -2.0111 -3.8127 0.0000

C 0.2976 1.9480 0.0000 C -0.5055 -2.3038 0.0000 H 0.3440 -3.0054 0.0000

C 1.0981 -0.4168 0.0000 H 4.5457 -3.6602 0.0000

C -1.0449 1.4511 0.0000 H 6.2196 -1.8399 0.0000

546
 
Table 3.265: Table of thermodynamic data as a function of temperature for Benz[def]indeno[1,2,3­

hi]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.918 442.391 442.391 ∞

100 101.415 339.780 746.142 −40.636 465.797 504.803 −263.677 

200 203.235 439.603 567.871 −25.654 453.446 548.728 −143.310 

250 262.355 491.257 547.355 −14.025 447.607 573.223 −119.766 

298.15 320.048 542.410 542.410 0.000 442.391 597.903 −104.748 

300 322.239 544.397 542.417 0.594 442.198 598.867 −104.270 

350 379.886 598.443 546.553 18.161 437.377 625.370 −93.329 

400 433.401 652.716 556.432 38.513 433.178 652.511 −85.207 

450 481.915 706.615 570.131 61.418 429.527 680.152 −78.948 

500 525.298 759.679 586.441 86.619 426.346 708.192 −73.983 

600 598.037 862.146 623.928 142.931 421.127 765.078 −66.605 

700 655.491 958.818 664.936 205.717 417.250 822.733 −61.392 

800 701.472 1049.458 707.399 273.648 414.563 880.846 −57.512 

900 738.853 1134.311 750.171 345.726 412.913 939.226 −54.510 

1000 769.658 1213.802 792.602 421.200 412.161 997.753 −52.116 

1100 795.325 1288.398 834.319 499.487 412.131 1056.328 −50.160 

1200 816.902 1358.552 875.112 580.129 412.701 1114.861 −48.528 

1300 835.177 1424.681 914.867 662.758 413.709 1173.339 −47.144 

1400 850.757 1487.159 953.535 747.075 415.038 1231.730 −45.955 

1500 864.119 1546.323 991.099 832.835 416.619 1290.019 −44.922 

1600 875.643 1602.469 1027.570 919.837 418.334 1348.188 −44.013 

1700 885.634 1655.861 1062.971 1007.913 420.119 1406.226 −43.207 

1800 894.338 1706.735 1097.334 1096.921 421.908 1464.218 −42.490 

1900 901.958 1755.298 1130.695 1186.744 423.673 1522.062 −41.844 

2000 908.658 1801.736 1163.095 1277.282 425.366 1579.839 −41.260 

2100 914.575 1846.216 1194.573 1368.450 426.918 1637.521 −40.730 

2200 919.821 1888.885 1225.169 1460.175 428.328 1695.134 −40.247 

2300 924.491 1929.878 1254.923 1552.395 429.593 1752.687 −39.804 

2400 928.664 1969.314 1283.873 1645.056 430.648 1810.142 −39.396 

2500 932.405 2007.301 1312.055 1738.113 431.505 1867.665 −39.022 

2600 935.770 2043.937 1339.504 1831.525 432.130 1925.048 −38.674 

2700 938.807 2079.311 1366.253 1925.256 432.530 1982.480 −38.353 

2800 941.556 2113.504 1392.334 2019.277 432.679 2039.921 −38.054 

2900 944.052 2146.589 1417.775 2113.559 432.551 2097.312 −37.776 

3000 946.323 2178.632 1442.606 2208.080 432.189 2154.737 −37.517 

3100 948.396 2209.696 1466.852 2302.817 431.518 2212.105 −37.273 

3200 950.293 2239.837 1490.539 2397.753 430.580 2269.569 −37.046 

3300 952.032 2269.106 1513.691 2492.870 429.358 2327.105 −36.834 

3400 953.630 2297.551 1536.329 2588.155 427.824 2384.598 −36.634 

3500 955.102 2325.216 1558.475 2683.592 425.985 2442.124 −36.446 

3600 956.461 2352.141 1580.149 2779.171 423.861 2499.792 −36.270 

3700 957.717 2378.365 1601.370 2874.881 421.422 2557.537 −36.105 

3800 958.882 2403.921 1622.155 2970.712 418.646 2615.296 −35.949 

3900 959.962 2428.843 1642.521 3066.655 415.570 2673.082 −35.801 

4000 960.966 2453.160 1662.484 3162.702 412.179 2731.084 −35.664 

4100 961.902 2476.900 1682.060 3258.846 408.440 2789.105 −35.533 

4200 962.774 2500.090 1701.262 3355.080 404.379 2847.212 −35.410 

4300 963.589 2522.754 1720.104 3451.398 399.984 2905.334 −35.292 

4400 964.352 2544.916 1738.598 3547.796 395.262 2963.650 −35.182 

4500 965.066 2566.595 1756.758 3644.267 390.228 3022.128 −35.079 

4600 965.736 2587.814 1774.595 3740.808 384.833 3080.732 −34.982 

4700 966.365 2608.590 1792.119 3837.413 379.090 3139.348 −34.889 

4800 966.956 2628.942 1809.342 3934.079 373.044 3198.191 −34.803 

4900 967.513 2648.885 1826.272 4030.803 366.623 3257.034 −34.720 

5000 968.038 2668.437 1842.921 4127.581 359.918 3316.188 −34.643 

547
 
3.266. Indeno[1,2,3-cd]perylene
 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 101686-49-1 

Point Group: C2v 

Length: 15.32 Å 

Width: 9.178 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.669 

Cartesian coordinates:

C 5.9375 -0.4531 0.0000 C -0.7452 1.2365 0.0000 H 4.6153 2.7014 0.0000

C 5.8813 0.9329 0.0000 C -0.6424 -1.2928 0.0000 H 4.8187 -2.3183 0.0000

C 4.6540 1.6076 0.0000 C -2.1009 -1.3416 0.0000 H 1.9112 3.4199 0.0000

C 4.7688 -1.2250 0.0000 C -4.9046 -1.4339 0.0000 H -0.5889 3.3665 0.0000

C 3.5529 -0.5735 0.0000 C -4.1762 -2.5934 0.0000 H -0.3144 -3.4029 0.0000

C 3.4947 0.8597 0.0000 C -2.7678 -2.5479 0.0000 H 2.1827 -3.2534 0.0000

C 2.0843 1.2718 0.0000 C -2.8399 -0.1153 0.0000 H -6.0003 -1.4608 0.0000

C 1.3937 2.4555 0.0000 C -2.2028 1.1668 0.0000 H -4.6772 -3.5670 0.0000

C -0.0268 2.4195 0.0000 C -2.9654 2.3151 0.0000 H -2.1817 -3.4801 0.0000

C 2.1805 -1.0986 0.0000 C -4.3728 2.2462 0.0000 H -2.4569 3.2919 0.0000

C 1.3390 0.0544 0.0000 C -5.0048 1.0314 0.0000 H -4.9512 3.1759 0.0000

C 0.1696 -2.4137 0.0000 C -4.2501 -0.1726 0.0000 H -6.0991 0.9694 0.0000

C 1.5881 -2.3344 0.0000 H 6.9101 -0.9562 0.0000

C -0.0428 -0.0017 0.0000 H 6.8100 1.5130 0.0000

548
 
Table 3.266: Table of thermodynamic data as a function of temperature for Indeno[1,2,3-cd]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.826 459.230 459.230 ∞

100 101.553 334.310 739.580 −40.527 482.746 522.299 −272.815 

200 202.576 433.932 561.822 −25.578 470.360 566.777 −148.024 

250 261.565 485.423 541.365 −13.986 464.485 591.560 −123.597 

298.15 319.238 536.434 536.434 0.000 459.230 616.524 −108.010 

300 321.429 538.416 536.440 0.593 459.036 617.499 −107.514 

350 379.124 592.340 540.567 18.120 454.175 644.304 −96.155 

400 432.715 646.516 550.425 38.436 449.940 671.753 −87.720 

450 481.314 700.339 564.098 61.308 446.257 699.705 −81.218 

500 524.778 753.344 580.381 86.482 443.048 728.062 −76.059 

600 597.656 855.729 617.815 142.749 437.784 785.585 −68.390 

700 655.215 952.351 658.776 205.503 433.874 843.885 −62.970 

800 701.275 1042.959 701.197 273.410 431.164 902.646 −58.936 

900 738.713 1127.793 743.936 345.471 429.498 961.677 −55.813 

1000 769.561 1207.271 786.338 420.933 428.734 1020.857 −53.323 

1100 795.259 1281.860 828.030 499.212 428.696 1080.085 −51.288 

1200 816.858 1352.009 868.802 579.849 429.260 1139.273 −49.590 

1300 835.149 1418.134 908.539 662.474 430.264 1198.405 −48.152 

1400 850.741 1480.611 947.191 746.789 431.591 1257.451 −46.915 

1500 864.112 1539.774 984.742 832.548 433.171 1316.395 −45.840 

1600 875.642 1595.920 1021.201 919.550 434.885 1375.219 −44.895 

1700 885.637 1649.312 1056.591 1007.626 436.671 1433.911 −44.058 

1800 894.345 1700.186 1090.944 1096.635 438.460 1492.558 −43.312 

1900 901.967 1748.749 1124.297 1186.458 440.226 1551.057 −42.641 

2000 908.668 1795.188 1156.690 1276.997 441.921 1609.488 −42.035 

2100 914.586 1839.668 1188.161 1368.166 443.473 1667.825 −41.484 

2200 919.833 1882.338 1218.751 1459.892 444.885 1726.093 −40.982 

2300 924.504 1923.332 1248.500 1552.113 446.151 1784.301 −40.522 

2400 928.676 1962.768 1277.445 1644.776 447.207 1842.411 −40.098 

2500 932.417 2000.756 1305.622 1737.834 448.065 1900.588 −39.710 

2600 935.783 2037.392 1333.067 1831.247 448.692 1958.625 −39.348 

2700 938.819 2072.767 1359.812 1924.980 449.092 2016.712 −39.015 

2800 941.568 2106.960 1385.888 2019.001 449.243 2074.808 −38.705 

2900 944.063 2140.045 1411.326 2113.285 449.116 2132.853 −38.416 

3000 946.334 2172.089 1436.154 2207.807 448.755 2190.932 −38.147 

3100 948.407 2203.154 1460.397 2302.545 448.086 2248.954 −37.894 

3200 950.303 2233.295 1484.082 2397.482 447.149 2307.072 −37.658 

3300 952.042 2262.564 1507.231 2492.601 445.927 2365.262 −37.438 

3400 953.640 2291.010 1529.867 2587.886 444.394 2423.410 −37.230 

3500 955.112 2318.675 1552.011 2683.324 442.556 2481.590 −37.035 

3600 956.470 2345.600 1573.682 2778.904 440.433 2539.912 −36.852 

3700 957.726 2371.824 1594.901 2874.615 437.995 2598.311 −36.681 

3800 958.890 2397.381 1615.684 2970.447 435.220 2656.725 −36.518 

3900 959.970 2422.302 1636.048 3066.390 432.145 2715.164 −36.365 

4000 960.974 2446.619 1656.010 3162.438 428.754 2773.821 −36.222 

4100 961.909 2470.360 1675.584 3258.583 425.016 2832.495 −36.086 

4200 962.782 2493.550 1694.784 3354.818 420.956 2891.256 −35.957 

4300 963.596 2516.215 1713.625 3451.137 416.562 2950.033 −35.835 

4400 964.358 2538.376 1732.118 3547.535 411.841 3009.002 −35.721 

4500 965.072 2560.056 1750.277 3644.007 406.808 3068.134 −35.613 

4600 965.742 2581.275 1768.112 3740.548 401.413 3127.392 −35.512 

4700 966.371 2602.051 1785.635 3837.154 395.671 3186.662 −35.415 

4800 966.962 2622.403 1802.857 3933.821 389.625 3246.159 −35.325 

4900 967.519 2642.347 1819.786 4030.546 383.205 3305.656 −35.238 

5000 968.044 2661.898 1836.434 4127.324 376.500 3365.464 −35.158 

549
 
3.267. Dibenzo[a,ghi]perylene
 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 6596-37-8 

Point Group: C1 

Length: 13.78 Å 

Width: 11.62 Å 

Breadth: 4.839 Å 

L/B Ratio: 1.186 

Cartesian coordinates:

C 4.4467 1.4179 -0.5847 C 0.3174 -1.0498 0.1220 H 5.0947 -1.8362 0.1847

C 5.1926 0.2453 -0.3144 C -1.1144 -1.1811 0.0241 H 2.5322 2.3354 -0.7104

C 4.5392 -0.9096 -0.0009 C 0.0960 1.3977 0.1855 H 3.0634 -3.0833 0.4237

C 3.0858 1.4162 -0.4751 C -1.5840 3.6768 0.2733 H 1.0454 -4.4174 0.4346

C 2.3618 0.2486 -0.0877 C -0.2378 3.7824 0.5579 H -1.4219 -4.5961 0.2177

C 3.1144 -0.9419 0.0769 C 0.5883 2.6575 0.5205 H -3.5822 -3.5442 -0.1706

C 2.4660 -2.1747 0.2770 C -1.3098 1.2712 0.0136 H -4.9803 -1.5103 -0.4443

C 1.0869 -2.2448 0.2369 C -1.9187 -0.0205 -0.0983 H -2.2267 4.5642 0.2706

C 0.4232 -3.5246 0.3022 C -3.3086 -0.1418 -0.2635 H 0.1949 4.7563 0.8111

C -0.9183 -3.6232 0.1865 C -4.1114 1.0436 -0.3585 H 1.6514 2.7905 0.7632

C -1.7251 -2.4434 0.0178 C -3.5498 2.2683 -0.2164 H -5.1875 0.9307 -0.5329

C -3.1220 -2.5494 -0.1553 C -2.1392 2.4130 0.0157 H -4.1600 3.1775 -0.2682

C -3.8967 -1.4243 -0.3043 H 4.9776 2.3256 -0.8905

C 0.9417 0.2082 0.0735 H 6.2849 0.2774 -0.3777

550
 
Table 3.267: Table of thermodynamic data as a function of temperature for Dibenzo[a,ghi]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.009 415.372 415.372 ∞

100 96.512 331.766 732.489 −40.072 439.342 479.149 −250.277 

200 200.663 428.902 556.218 −25.463 426.617 524.040 −136.862 

250 260.473 480.063 535.838 −13.944 420.668 549.083 −114.722 

298.15 318.542 530.920 530.920 0.000 415.372 574.310 −100.615 

300 320.744 532.898 530.927 0.591 415.176 575.294 −100.166 

350 378.628 586.732 535.046 18.090 410.286 602.378 −89.898 

400 432.312 640.849 544.890 38.384 406.029 630.109 −82.282 

450 480.963 694.627 558.545 61.237 402.327 658.346 −76.417 

500 524.463 747.598 574.810 86.394 399.102 686.989 −71.768 

600 597.398 849.930 612.210 142.632 393.809 745.089 −64.864 

700 655.003 946.516 653.140 205.363 389.876 803.971 −59.992 

800 701.102 1037.099 695.536 273.250 387.146 863.317 −56.368 

900 738.572 1121.914 738.251 345.297 385.465 922.935 −53.565 

1000 769.445 1201.379 780.633 420.746 384.688 982.703 −51.330 

1100 795.163 1275.957 822.308 499.014 384.639 1042.522 −49.504 

1200 816.778 1346.098 863.064 579.642 385.195 1102.300 −47.981 

1300 835.081 1412.218 902.788 662.259 386.191 1162.023 −46.690 

1400 850.683 1474.690 941.428 746.568 387.512 1221.661 −45.580 

1500 864.062 1533.849 978.968 832.322 389.086 1281.197 −44.614 

1600 875.599 1589.992 1015.417 919.319 390.796 1340.614 −43.766 

1700 885.599 1643.382 1050.799 1007.391 392.578 1399.899 −43.013 

1800 894.311 1694.254 1085.145 1096.396 394.363 1459.139 −42.342 

1900 901.937 1742.815 1118.491 1186.217 396.126 1518.231 −41.738 

2000 908.642 1789.253 1150.876 1276.753 397.818 1577.256 −41.193 

2100 914.562 1833.732 1182.342 1367.919 399.368 1636.187 −40.697 

2200 919.811 1876.401 1212.927 1459.643 400.777 1695.049 −40.245 

2300 924.484 1917.393 1242.670 1551.862 402.041 1753.850 −39.830 

2400 928.658 1956.829 1271.611 1644.523 403.095 1812.554 −39.448 

2500 932.401 1994.815 1299.784 1737.579 403.951 1871.325 −39.098 

2600 935.767 2031.452 1327.224 1830.991 404.577 1929.956 −38.772 

2700 938.805 2066.826 1353.966 1924.722 404.976 1988.637 −38.472 

2800 941.555 2101.018 1380.039 2018.742 405.125 2047.327 −38.193 

2900 944.051 2134.103 1405.474 2113.025 404.998 2105.966 −37.932 

3000 946.323 2166.147 1430.298 2207.545 404.635 2164.640 −37.689 

3100 948.397 2197.211 1454.539 2302.283 403.965 2223.256 −37.461 

3200 950.293 2227.352 1478.221 2397.219 403.027 2281.969 −37.249 

3300 952.033 2256.621 1501.367 2492.336 401.804 2340.753 −37.050 

3400 953.631 2285.066 1524.001 2587.620 400.270 2399.495 −36.863 

3500 955.104 2312.731 1546.143 2683.058 398.431 2458.270 −36.687 

3600 956.463 2339.656 1567.812 2778.637 396.307 2517.186 −36.523 

3700 957.719 2365.880 1589.029 2874.347 393.869 2576.179 −36.368 

3800 958.883 2391.436 1609.810 2970.178 391.093 2635.187 −36.222 

3900 959.964 2416.358 1630.173 3066.121 388.017 2694.222 −36.084 

4000 960.968 2440.675 1650.132 3162.168 384.626 2753.472 −35.956 

4100 961.904 2464.415 1669.705 3258.313 380.888 2812.741 −35.834 

4200 962.776 2487.605 1688.903 3354.547 376.827 2872.097 −35.719 

4300 963.591 2510.269 1707.742 3450.866 372.432 2931.468 −35.610 

4400 964.354 2532.431 1726.234 3547.264 367.711 2991.031 −35.507 

4500 965.068 2554.111 1744.392 3643.735 362.677 3050.758 −35.412 

4600 965.737 2575.329 1762.226 3740.276 357.282 3110.611 −35.321 

4700 966.367 2596.105 1779.748 3836.881 351.539 3170.476 −35.235 

4800 966.958 2616.457 1796.968 3933.548 345.493 3230.567 −35.155 

4900 967.515 2636.401 1813.896 4030.272 339.073 3290.658 −35.078 

5000 968.040 2655.952 1830.542 4127.050 332.368 3351.061 −35.008 

551
 
3.268. Naphtho[1,2,3,4-ghi]perylene
 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 190-84-1 

Point Group: C2v 

Length: 13.76 Å 

Width: 11.65 Å 

Breadth: 3.894 Å 

L/B Ratio: 1.182 

Cartesian coordinates:

C 2.3792 -3.5319 0.0000 C -2.5536 -0.7110 0.0000 H 4.5283 -0.8910 0.0000

C 3.5679 -2.8405 0.0000 C -2.5577 0.6961 0.0000 H -0.1036 4.6291 0.0000

C 3.5727 -1.4379 0.0000 C -3.7957 1.3791 0.0000 H -2.2515 3.3762 0.0000

C 2.3863 -0.7228 0.0000 C -4.9837 0.6880 0.0000 H -2.2318 -3.3893 0.0000

C -0.1131 3.5332 0.0000 C -4.9796 -0.7171 0.0000 H -0.0766 -4.6297 0.0000

C -1.2866 2.8463 0.0000 C -3.7876 -1.4013 0.0000 H -3.7879 2.4798 0.0000

C -0.1029 0.7185 0.0000 C 1.1353 2.8391 0.0000 H -5.9373 1.2258 0.0000

C -1.3080 1.4182 0.0000 C 1.1406 1.4298 0.0000 H -5.9300 -1.2605 0.0000

C 1.1519 -2.8324 0.0000 C 2.3821 0.7367 0.0000 H -3.7733 -2.5019 0.0000

C 1.1490 -1.4231 0.0000 C 3.5642 1.4587 0.0000 H 4.5230 0.9174 0.0000

C -0.0987 -0.7191 0.0000 C 3.5512 2.8613 0.0000 H 4.5016 3.4053 0.0000

C -1.2997 -1.4258 0.0000 C 2.3584 3.5458 0.0000 H 2.3429 4.6415 0.0000

C -1.2700 -2.8537 0.0000 H 2.3701 -4.6277 0.0000

C -0.0924 -3.5338 0.0000 H 4.5215 -3.3789 0.0000

552
 
Table 3.268: Table of thermodynamic data as a function of temperature for Naphtho[1,2,3,4­

ghi]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.336 391.987 391.987 ∞

100 98.615 331.430 733.266 −40.184 415.846 455.687 −238.021 

200 201.105 429.532 556.757 −25.445 403.250 500.547 −130.727 

250 260.240 480.715 536.400 −13.921 397.306 525.558 −109.807 

298.15 317.874 531.491 531.491 0.000 391.987 550.755 −96.488 

300 320.063 533.464 531.497 0.590 391.790 551.738 −96.064 

350 377.688 587.172 535.607 18.048 386.859 578.797 −86.379 

400 431.242 641.153 545.427 38.290 382.551 606.510 −79.200 

450 479.846 694.803 559.049 61.089 378.794 634.734 −73.677 

500 523.346 747.655 575.276 86.190 375.513 663.371 −69.300 

600 596.342 849.789 612.590 142.319 370.112 721.476 −62.809 

700 654.030 946.218 653.435 204.948 366.077 780.380 −58.231 

800 700.208 1036.676 695.748 272.743 363.254 839.763 −54.830 

900 737.749 1121.390 738.386 344.703 361.486 899.428 −52.200 

1000 768.687 1200.771 780.698 420.073 360.630 959.253 −50.105 

1100 794.463 1275.280 822.309 498.269 360.509 1019.136 −48.394 

1200 816.133 1345.363 863.006 578.829 360.997 1078.985 −46.966 

1300 834.487 1411.434 902.676 661.385 361.932 1138.784 −45.756 

1400 850.135 1473.863 941.266 745.636 363.196 1198.502 −44.716 

1500 863.556 1532.986 978.761 831.338 364.717 1258.123 −43.811 

1600 875.131 1589.097 1015.168 918.286 366.378 1317.628 −43.015 

1700 885.167 1642.460 1050.511 1006.313 368.115 1377.004 −42.309 

1800 893.911 1693.308 1084.821 1095.276 369.859 1436.338 −41.681 

1900 901.565 1741.848 1118.133 1185.059 371.583 1495.525 −41.114 

2000 908.297 1788.268 1150.488 1275.559 373.239 1554.648 −40.602 

2100 914.241 1832.730 1181.925 1366.692 374.756 1613.678 −40.137 

2200 919.513 1875.385 1212.483 1458.385 376.134 1672.640 −39.713 

2300 924.205 1916.364 1242.201 1550.575 377.369 1731.544 −39.324 

2400 928.398 1955.788 1271.118 1643.209 378.396 1790.351 −38.965 

2500 932.157 1993.765 1299.269 1736.240 379.227 1849.227 −38.637 

2600 935.539 2030.392 1326.689 1829.628 379.829 1907.964 −38.331 

2700 938.591 2065.758 1353.411 1923.337 380.206 1966.751 −38.048 

2800 941.353 2099.943 1379.466 2017.336 380.335 2025.548 −37.786 

2900 943.861 2133.021 1404.883 2111.599 380.187 2084.295 −37.541 

3000 946.144 2165.058 1429.691 2206.101 379.806 2143.077 −37.314 

3100 948.227 2196.116 1453.916 2300.821 379.119 2201.803 −37.099 

3200 950.133 2226.252 1477.583 2395.741 378.164 2260.625 −36.900 

3300 951.881 2255.516 1500.715 2490.843 376.926 2319.520 −36.714 

3400 953.488 2283.957 1523.336 2586.112 375.377 2378.372 −36.538 

3500 954.967 2311.618 1545.465 2681.536 373.524 2437.258 −36.373 

3600 956.333 2338.539 1567.122 2777.102 371.387 2496.286 −36.219 

3700 957.596 2364.759 1588.327 2872.799 368.936 2555.391 −36.075 

3800 958.766 2390.312 1609.097 2968.618 366.148 2614.511 −35.938 

3900 959.852 2415.231 1629.449 3064.549 363.061 2673.658 −35.809 

4000 960.861 2439.545 1649.399 3160.586 359.659 2733.022 −35.689 

4100 961.801 2463.283 1668.961 3256.719 355.910 2792.403 −35.575 

4200 962.678 2486.471 1688.151 3352.944 351.839 2851.873 −35.467 

4300 963.498 2509.133 1706.981 3449.253 347.434 2911.357 −35.365 

4400 964.264 2531.292 1725.465 3545.641 342.704 2971.034 −35.270 

4500 964.982 2552.970 1743.614 3642.104 337.661 3030.875 −35.181 

4600 965.655 2574.187 1761.440 3738.636 332.258 3090.842 −35.097 

4700 966.287 2594.961 1778.954 3835.234 326.507 3150.821 −35.017 

4800 966.882 2615.311 1796.167 3931.892 320.453 3211.027 −34.942 

4900 967.442 2635.253 1813.088 4028.609 314.025 3271.233 −34.871 

5000 967.970 2654.804 1829.728 4125.380 307.313 3331.750 −34.806 

553
 
3.269. Benzo[qr]naphtho[3,2,1,8-defg]chrysene
 

Other names: Benzo[e]anthanthrene 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 75459-05-1 

Point Group: Cs 

Length: 13.81 Å 

Width: 11.13 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.241 

Cartesian coordinates:

C 4.7156 0.8964 0.0000 C 2.3552 0.3368 0.0000 H 2.8140 3.7301 0.0000

C 4.3846 2.2575 0.0000 C 1.3124 -0.6379 0.0000 H 0.4094 3.1716 0.0000

C 3.0666 2.6639 0.0000 C 1.6462 -2.0315 0.0000 H -4.4689 -1.5148 0.0000

C 2.0287 1.7091 0.0000 C 3.0448 -2.4080 0.0000 H -3.8627 -3.9239 0.0000

C 0.6574 2.0978 0.0000 C 4.0232 -1.4807 0.0000 H -1.4767 -4.6217 0.0000

C -0.3499 1.1667 0.0000 C 3.7167 -0.0666 0.0000 H 0.8936 -4.0450 0.0000

C -2.4312 -0.8320 0.0000 C -2.7705 0.5880 0.0000 H 3.2819 -3.4784 0.0000

C -3.4086 -1.8110 0.0000 C -1.7564 1.5619 0.0000 H 5.0797 -1.7726 0.0000

C -3.0654 -3.1732 0.0000 C -2.1120 2.9188 0.0000 H -1.3123 3.6755 0.0000

C -1.7477 -3.5598 0.0000 C -3.4410 3.3061 0.0000 H -3.7028 4.3691 0.0000

C -0.0278 -0.2333 0.0000 C -4.4465 2.3400 0.0000 H -5.4983 2.6439 0.0000

C -1.0606 -1.2160 0.0000 C -4.1123 0.9967 0.0000 H -4.8996 0.2270 0.0000

C -0.7194 -2.5865 0.0000 H 5.7688 0.5937 0.0000

C 0.6480 -2.9758 0.0000 H 5.1869 3.0030 0.0000

554
 
Table 3.269: Table of thermodynamic 

Benzo[qr]naphtho[3,2,1,8-defg]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

97.579 

200.550 

259.892 

S ◦

0.0 

335.675 

433.202 

484.285 

− G◦−H◦(298 K) 

T

∞

736.353 

560.249 

539.917 

H◦(T) − H◦(Tr) 

−46.132 

−40.068 

−25.409 

−13.908 

Δf H◦

398.896 

422.871 

410.195 

404.229 

Δf G◦

398.896 

462.287 

506.758 

531.588 

log Kf

∞

−241.469 

−132.349 

−111.067 

298.15 317.648 535.012 535.012 0.000 398.896 556.614 −97.514 

300 

350 

400 

450 

500 

319.840 

377.523 

431.097 

479.705 

523.208 

536.983 

590.662 

644.623 

698.255 

751.093 

535.018 

539.125 

548.941 

562.557 

578.777 

0.590 

18.038 

38.273 

61.064 

86.158 

398.699 

393.758 

389.442 

385.679 

382.390 

557.591 

584.475 

612.013 

640.065 

668.529 

−97.083 

−87.226 

−79.919 

−74.295 

−69.839 

600 

700 

800 

900 

1000 

596.221 

653.942 

700.160 

737.739 

768.708 

853.203 

949.615 

1040.065 

1124.775 

1204.157 

616.079 

656.911 

699.214 

741.844 

784.148 

142.274 

204.893 

272.680 

344.638 

420.009 

376.976 

372.930 

370.101 

368.330 

367.475 

726.292 

784.855 

843.899 

903.226 

962.712 

−63.228 

−58.565 

−55.100 

−52.421 

−50.286 

1100 

1200 

1300 

1400 

1500 

794.509 

816.196 

834.561 

850.216 

863.641 

1278.669 

1348.757 

1414.833 

1477.268 

1536.397 

825.753 

866.446 

906.112 

944.700 

982.193 

498.208 

578.774 

661.336 

745.596 

831.305 

367.357 

367.851 

368.793 

370.064 

371.594 

1022.256 

1081.766 

1141.226 

1200.604 

1259.884 

−48.542 

−47.087 

−45.854 

−44.794 

−43.872 

1600 

1700 

1800 

1900 

2000 

875.218 

885.254 

893.996 

901.649 

908.377 

1592.513 

1645.881 

1696.734 

1745.280 

1791.703 

1018.599 

1053.942 

1088.251 

1121.564 

1153.918 

918.262 

1006.298 

1095.270 

1185.061 

1275.569 

373.264 

375.009 

376.761 

378.494 

380.158 

1319.047 

1378.081 

1437.073 

1495.917 

1554.697 

−43.062 

−42.342 

−41.702 

−41.125 

−40.604 

2100 

2200 

2300 

2400 

2500 

914.319 

919.587 

924.276 

928.466 

932.222 

1836.170 

1878.828 

1919.810 

1959.237 

1997.217 

1185.355 

1215.914 

1245.633 

1274.550 

1302.702 

1366.710 

1458.410 

1550.608 

1643.249 

1736.287 

381.683 

383.069 

384.311 

385.345 

386.183 

1613.383 

1672.001 

1730.560 

1789.023 

1847.554 

−40.130 

−39.698 

−39.301 

−38.936 

−38.602 

2600 

2700 

2800 

2900 

3000 

935.601 

938.650 

941.409 

943.915 

946.195 

2033.846 

2069.214 

2103.401 

2136.481 

2168.520 

1330.123 

1356.845 

1382.901 

1408.319 

1433.128 

1829.681 

1923.396 

2017.401 

2111.669 

2206.177 

386.791 

387.174 

387.308 

387.167 

386.791 

1905.945 

1964.387 

2022.838 

2081.239 

2139.675 

−38.290 

−38.003 

−37.736 

−37.486 

−37.254 

3100 

3200 

3300 

3400 

3500 

948.276 

950.180 

951.925 

953.530 

955.007 

2199.580 

2229.717 

2258.983 

2287.425 

2315.087 

1457.354 

1481.022 

1504.155 

1526.776 

1548.906 

2300.902 

2395.826 

2490.932 

2586.206 

2681.634 

386.108 

385.158 

383.925 

382.381 

380.531 

2198.054 

2256.530 

2315.078 

2373.584 

2432.123 

−37.036 

−36.833 

−36.644 

−36.465 

−36.297 

3600 

3700 

3800 

3900 

4000 

956.371 

957.632 

958.801 

959.885 

960.894 

2342.010 

2368.231 

2393.785 

2418.704 

2443.019 

1570.564 

1591.770 

1612.541 

1632.894 

1652.844 

2777.204 

2872.905 

2968.727 

3064.662 

3160.702 

378.398 

375.951 

373.167 

370.083 

366.684 

2490.803 

2549.561 

2608.335 

2667.134 

2726.150 

−36.140 

−35.993 

−35.853 

−35.722 

−35.599 

4100 

4200 

4300 

4400 

4500 

961.832 

962.708 

963.526 

964.291 

965.008 

2466.758 

2489.947 

2512.609 

2534.769 

2556.448 

1672.407 

1691.597 

1710.428 

1728.912 

1747.062 

3256.839 

3353.066 

3449.378 

3545.770 

3642.235 

362.938 

358.871 

354.469 

349.741 

344.701 

2785.185 

2844.307 

2903.443 

2962.773 

3022.266 

−35.483 

−35.373 

−35.269 

−35.172 

−35.081 

4600 

4700 

4800 

4900 

5000 

965.680 

966.312 

966.906 

967.465 

967.992 

2577.665 

2598.440 

2618.790 

2638.733 

2658.284 

1764.889 

1782.404 

1799.617 

1816.539 

1833.179 

3738.770 

3835.370 

3932.031 

4028.750 

4125.523 

339.300 

333.552 

327.500 

321.075 

314.365 

3081.885 

3141.516 

3201.374 

3261.232 

3321.402 

−34.995 

−34.913 

−34.837 

−34.764 

−34.698 

555
 
3.270. Dibenzo[b,ghi]perylene
 

Other names: 1.12,4.5-Dibenzoperylene 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 5869-30-7 

Point Group: Cs 

Length: 14.27 Å 

Width: 11.12 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.284 

Cartesian coordinates:

C 5.4241 -0.1406 0.0000 C 1.7987 -1.0822 0.0000 H 4.0249 2.9708 0.0000

C 5.3323 1.2659 0.0000 C 0.5561 -0.4382 0.0000 H 4.3430 -2.0074 0.0000

C 4.1043 1.8778 0.0000 C -0.8257 1.6457 0.0000 H 1.5855 2.8335 0.0000

C 4.2869 -0.9081 0.0000 C -0.9458 3.0275 0.0000 H -3.9128 -3.3602 0.0000

C 3.0068 -0.3023 0.0000 C -2.2063 3.6390 0.0000 H -1.6953 -4.4789 0.0000

C 2.9178 1.1025 0.0000 C -3.3534 2.8764 0.0000 H 0.7517 -4.3483 0.0000

C 1.6405 1.7326 0.0000 C -2.0013 0.8506 0.0000 H 2.8381 -2.9870 0.0000

C 0.4840 0.9968 0.0000 C -3.2668 1.4687 0.0000 H -0.0338 3.6443 0.0000

C -2.9891 -2.7703 0.0000 C -4.4470 0.6554 0.0000 H -2.2708 4.7321 0.0000

C -1.7698 -3.3854 0.0000 C -4.3598 -0.6998 0.0000 H -4.3400 3.3533 0.0000

C -0.6415 -1.2192 0.0000 C -3.0847 -1.3512 0.0000 H -5.4220 1.1561 0.0000

C -0.5704 -2.6200 0.0000 C -1.9178 -0.5804 0.0000 H -5.2621 -1.3219 0.0000

C 0.7066 -3.2533 0.0000 H 6.4115 -0.6137 0.0000

C 1.8466 -2.5082 0.0000 H 6.2500 1.8629 0.0000

556
 
Table 3.270: Table of thermodynamic data as a function of temperature for Dibenzo[b,ghi]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.285 383.088 383.088 ∞

100 98.209 337.625 739.078 −40.145 406.984 446.206 −233.069 

200 200.895 435.452 562.678 −25.445 394.351 490.463 −128.093 

250 260.258 486.614 542.318 −13.926 388.402 515.179 −107.639 

298.15 318.041 537.407 537.407 0.000 383.088 540.092 −94.620 

300 320.234 539.381 537.413 0.590 382.891 541.064 −94.206 

350 377.937 593.122 541.525 18.059 377.971 567.826 −84.742 

400 431.520 647.139 551.352 38.315 373.676 595.240 −77.729 

450 480.127 700.821 564.982 61.127 369.933 623.165 −72.334 

500 523.621 753.703 581.219 86.242 366.666 651.500 −68.060 

600 596.602 855.885 618.555 142.398 361.291 708.998 −61.722 

700 654.287 952.354 659.421 205.053 357.282 767.290 −57.255 

800 700.469 1042.847 701.755 272.873 354.485 826.057 −53.935 

900 738.016 1127.592 744.414 344.860 352.744 885.104 −51.369 

1000 768.956 1207.002 786.745 420.257 351.915 944.307 −49.325 

1100 794.732 1281.536 828.373 498.480 351.820 1003.566 −47.654 

1200 816.397 1351.642 869.087 579.067 352.336 1062.788 −46.261 

1300 834.743 1417.733 908.773 661.649 353.296 1121.959 −45.080 

1400 850.382 1480.182 947.378 745.925 354.585 1181.046 −44.064 

1500 863.792 1539.321 984.887 831.651 356.131 1240.034 −43.181 

1600 875.355 1595.447 1021.308 918.622 357.815 1298.904 −42.404 

1700 885.379 1648.823 1056.664 1006.671 359.573 1357.645 −41.714 

1800 894.111 1699.683 1090.986 1095.655 361.338 1416.342 −41.100 

1900 901.754 1748.234 1124.310 1185.457 363.081 1474.891 −40.547 

2000 908.475 1794.663 1156.675 1275.975 364.756 1533.375 −40.047 

2100 914.409 1839.134 1188.122 1367.125 366.290 1591.764 −39.592 

2200 919.671 1881.796 1218.689 1458.834 367.684 1650.086 −39.177 

2300 924.354 1922.782 1248.417 1551.040 368.935 1708.349 −38.797 

2400 928.538 1962.212 1277.342 1643.689 369.976 1766.514 −38.446 

2500 932.289 2000.195 1305.501 1736.733 370.821 1824.747 −38.125 

2600 935.663 2036.827 1332.929 1830.134 371.436 1882.840 −37.826 

2700 938.708 2072.197 1359.658 1923.855 371.825 1940.984 −37.550 

2800 941.465 2106.386 1385.720 2017.866 371.965 1999.137 −37.294 

2900 943.966 2139.468 1411.144 2112.139 371.828 2057.240 −37.054 

3000 946.244 2171.509 1435.958 2206.652 371.458 2115.377 −36.831 

3100 948.322 2202.570 1460.189 2301.382 370.779 2173.457 −36.622 

3200 950.223 2232.709 1483.862 2396.310 369.834 2231.634 −36.427 

3300 951.966 2261.976 1507.000 2491.421 368.605 2289.882 −36.245 

3400 953.568 2290.419 1529.625 2586.699 367.065 2348.089 −36.073 

3500 955.044 2318.082 1551.759 2682.130 365.219 2406.328 −35.912 

3600 956.406 2345.006 1573.421 2777.704 363.090 2464.709 −35.761 

3700 957.666 2371.228 1594.631 2873.408 360.646 2523.168 −35.620 

3800 958.832 2396.783 1615.405 2969.234 357.865 2581.641 −35.486 

3900 959.915 2421.703 1635.761 3065.172 354.784 2640.141 −35.360 

4000 960.922 2446.019 1655.715 3161.214 351.388 2698.857 −35.243 

4100 961.860 2469.758 1675.281 3257.354 347.645 2757.592 −35.131 

4200 962.734 2492.947 1694.475 3353.584 343.580 2816.413 −35.027 

4300 963.551 2515.610 1713.308 3449.899 339.181 2875.250 −34.927 

4400 964.315 2537.771 1731.795 3546.293 334.456 2934.280 −34.834 

4500 965.031 2559.450 1749.948 3642.760 329.418 2993.473 −34.747 

4600 965.702 2580.668 1767.777 3739.297 324.019 3052.792 −34.665 

4700 966.333 2601.443 1785.294 3835.900 318.273 3112.122 −34.587 

4800 966.926 2621.794 1802.510 3932.563 312.224 3171.680 −34.514 

4900 967.484 2641.737 1819.434 4029.284 305.800 3231.237 −34.445 

5000 968.010 2661.288 1836.077 4126.059 299.092 3291.106 −34.381 

557
 
3.271. Dibenzo[b,pqr]perylene
 

Other names: 1.12,2.3-Dibenzoperylene 

Dibenzo[e,ghi]perylene 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 190-95-4 

Point Group: Cs 

Length: 13.80 Å 

Width: 10.41 Å 

Breadth: 3.891 Å 

L/B Ratio: 1.325 

Cartesian coordinates:

C 4.9935 -1.2627 0.0000 C 0.3828 0.9236 0.0000 H 4.3136 2.0778 0.0000

C 5.2169 0.1186 0.0000 C -0.7125 1.8176 0.0000 H 3.5180 -2.8367 0.0000

C 4.1468 0.9896 0.0000 C -2.0747 1.2975 0.0000 H 2.9305 3.2049 0.0000

C 3.7034 -1.7517 0.0000 C -3.1772 2.1456 0.0000 H 0.9941 4.7695 0.0000

C 2.5995 -0.8781 0.0000 C -4.4754 1.6307 0.0000 H -1.3342 3.8817 0.0000

C 2.8237 0.5094 0.0000 C -4.6878 0.2658 0.0000 H -0.4711 -4.3556 0.0000

C 1.6982 1.4300 0.0000 C -2.2820 -0.1032 0.0000 H 1.8518 -3.4698 0.0000

C 1.9004 2.8169 0.0000 C -3.5945 -0.6179 0.0000 H -3.0143 3.2344 0.0000

C 0.8239 3.6878 0.0000 C -3.7939 -2.0408 0.0000 H -5.3271 2.3190 0.0000

C -0.4756 3.1925 0.0000 C -2.7388 -2.8908 0.0000 H -5.7068 -0.1374 0.0000

C 1.2414 -1.3929 0.0000 C -1.3924 -2.3924 0.0000 H -4.8228 -2.4187 0.0000

C -0.2912 -3.2745 0.0000 C -1.1661 -1.0063 0.0000 H -2.8888 -3.9765 0.0000

C 0.9912 -2.7831 0.0000 H 5.8441 -1.9519 0.0000

C 0.1617 -0.5022 0.0000 H 6.2415 0.5044 0.0000

558
 
Table 3.271: Table of thermodynamic data as a function of temperature for Dibenzo[b,pqr]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.642 383.679 383.679 ∞

100 99.745 342.738 745.932 −40.319 407.402 446.112 −233.020 

200 201.752 441.440 568.924 −25.497 394.890 489.806 −127.921 

250 260.758 492.753 548.530 −13.944 388.975 514.218 −107.438 

298.15 318.315 543.613 543.613 0.000 383.679 538.833 −94.399 

300 320.503 545.589 543.619 0.591 383.483 539.794 −93.985 

350 378.086 599.361 547.734 18.069 378.573 566.245 −84.506 

400 431.618 653.394 557.565 38.331 374.284 593.346 −77.481 

450 480.207 707.087 571.201 61.148 370.546 620.958 −72.077 

500 523.693 759.976 587.443 86.267 367.282 648.979 −67.797 

600 596.659 862.171 624.788 142.429 361.914 705.850 −61.448 

700 654.314 958.646 665.662 205.089 357.909 763.513 −56.973 

800 700.460 1049.140 708.003 272.910 355.113 821.651 −53.647 

900 737.971 1133.882 750.666 344.894 353.369 880.068 −51.077 

1000 768.883 1213.285 793.001 420.285 352.534 938.643 −49.029 

1100 794.637 1287.812 834.631 498.499 352.431 997.273 −47.356 

1200 816.287 1357.909 875.346 579.076 352.936 1055.868 −45.960 

1300 834.623 1423.991 915.032 661.646 353.885 1114.413 −44.777 

1400 850.257 1486.430 953.637 745.910 355.161 1172.874 −43.760 

1500 863.666 1545.561 991.145 831.623 356.694 1231.238 −42.875 

1600 875.230 1601.679 1027.565 918.582 358.366 1289.485 −42.097 

1700 885.256 1655.047 1062.919 1006.618 360.112 1347.603 −41.406 

1800 893.992 1705.900 1097.239 1095.590 361.864 1405.678 −40.791 

1900 901.640 1754.445 1130.561 1185.380 363.596 1463.605 −40.236 

2000 908.365 1800.868 1162.924 1275.888 365.260 1521.468 −39.736 

2100 914.304 1845.334 1194.368 1367.027 366.783 1579.238 −39.281 

2200 919.570 1887.991 1224.934 1458.726 368.167 1636.940 −38.865 

2300 924.258 1928.973 1254.659 1550.922 369.408 1694.583 −38.484 

2400 928.447 1968.399 1283.582 1643.561 370.440 1752.129 −38.133 

2500 932.203 2006.378 1311.739 1736.597 371.276 1809.744 −37.812 

2600 935.581 2043.006 1339.164 1829.989 371.882 1867.219 −37.512 

2700 938.631 2078.374 1365.891 1923.702 372.263 1924.745 −37.236 

2800 941.391 2112.560 1391.951 2017.705 372.396 1982.281 −36.979 

2900 943.896 2145.639 1417.373 2111.972 372.252 2039.766 −36.739 

3000 946.177 2177.678 1442.185 2206.477 371.874 2097.286 −36.516 

3100 948.258 2208.737 1466.414 2301.200 371.190 2154.749 −36.307 

3200 950.162 2238.874 1490.085 2396.123 370.238 2212.310 −36.112 

3300 951.908 2268.139 1513.221 2491.228 369.003 2269.942 −35.929 

3400 953.513 2296.580 1535.845 2586.500 367.457 2327.532 −35.757 

3500 954.992 2324.242 1557.977 2681.926 365.606 2385.156 −35.596 

3600 956.356 2351.164 1579.638 2777.494 363.472 2442.921 −35.445 

3700 957.618 2377.385 1600.846 2873.194 361.023 2500.763 −35.304 

3800 958.787 2402.938 1621.619 2969.015 358.237 2558.621 −35.170 

3900 959.871 2427.858 1641.973 3064.948 355.152 2616.506 −35.043 

4000 960.880 2452.172 1661.926 3160.986 351.752 2674.606 −34.926 

4100 961.819 2475.911 1681.491 3257.122 348.004 2732.726 −34.815 

4200 962.696 2499.099 1700.683 3353.348 343.936 2790.932 −34.710 

4300 963.514 2521.761 1719.515 3449.659 339.532 2849.154 −34.610 

4400 964.280 2543.921 1738.000 3546.049 334.804 2907.568 −34.517 

4500 964.997 2565.599 1756.152 3642.514 329.763 2966.146 −34.429 

4600 965.669 2586.816 1773.980 3739.047 324.360 3024.850 −34.348 

4700 966.301 2607.591 1791.496 3835.646 318.611 3083.566 −34.269 

4800 966.895 2627.941 1808.711 3932.306 312.558 3142.509 −34.197 

4900 967.455 2647.883 1825.634 4029.024 306.132 3201.452 −34.127 

5000 967.982 2667.434 1842.275 4125.796 299.421 3260.706 −34.064 

559
 
3.272. Naphtho[8,1,2-bcd]perylene
 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 188-89-6 

Point Group: Cs 

Length: 14.28 Å 

Width: 10.32 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.384 

Cartesian coordinates:

C 4.5266 -1.8066 0.0000 C 0.2040 0.9547 0.0000 H 2.8476 -3.1879 0.0000

C 4.9287 -0.4972 0.0000 C -0.7457 1.9339 0.0000 H 5.4421 2.1410 0.0000

C 3.1562 -2.1311 0.0000 C -2.1474 1.6255 0.0000 H 3.7404 3.9564 0.0000

C 3.9656 0.5456 0.0000 C -3.1198 2.6314 0.0000 H 1.3177 3.4051 0.0000

C 4.3716 1.9070 0.0000 C -4.4689 2.2992 0.0000 H -1.3169 -4.1786 0.0000

C 3.4347 2.9050 0.0000 C -4.8742 0.9696 0.0000 H 1.1010 -3.6009 0.0000

C 2.0604 2.5923 0.0000 C -1.5621 -0.7662 0.0000 H -0.4405 2.9930 0.0000

C 2.1922 -1.1435 0.0000 C -2.5496 0.2712 0.0000 H -2.8124 3.6831 0.0000

C 2.5906 0.2267 0.0000 C -3.9244 -0.0564 0.0000 H -5.2220 3.0943 0.0000

C 1.6294 1.2816 0.0000 C -4.3107 -1.4440 0.0000 H -5.9414 0.7205 0.0000

C 0.7683 -1.4698 0.0000 C -3.3798 -2.4256 0.0000 H -5.3810 -1.6800 0.0000

C -1.0048 -3.1281 0.0000 C -1.9731 -2.1175 0.0000 H -3.6737 -3.4816 0.0000

C 0.3408 -2.8041 0.0000 H 5.2647 -2.6154 0.0000

C -0.1855 -0.4385 0.0000 H 5.9931 -0.2367 0.0000

560
 
Table 3.272: Table of thermodynamic data as a function of temperature for Naphtho[8,1,2­

bcd]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.293 406.261 406.261 ∞

100 97.949 341.038 742.442 −40.140 430.163 469.043 −244.998 

200 200.876 438.752 566.028 −25.455 417.514 512.967 −133.970 

250 260.368 489.925 545.659 −13.934 411.568 537.518 −112.306 

298.15 318.235 540.745 540.745 0.000 406.261 562.270 −98.505 

300 320.431 542.720 540.751 0.591 406.065 563.236 −98.066 

350 378.184 596.496 544.866 18.070 401.156 589.831 −88.026 

400 431.792 650.548 554.699 38.340 396.874 617.075 −80.580 

450 480.408 704.263 568.338 61.166 393.145 644.828 −74.848 

500 523.900 757.174 584.585 86.295 389.892 672.991 −70.305 

600 596.862 859.406 621.943 142.478 384.544 730.139 −63.563 

700 654.518 955.913 662.831 205.157 380.560 788.077 −58.806 

800 700.672 1046.434 705.185 272.999 377.785 846.487 −55.269 

900 738.193 1131.201 747.863 345.005 376.062 905.174 −52.534 

1000 769.111 1210.629 790.210 420.418 375.250 964.015 −50.354 

1100 794.868 1285.177 831.854 498.655 375.170 1022.910 −48.573 

1200 816.516 1355.295 872.582 579.255 375.698 1081.767 −47.087 

1300 834.849 1421.395 912.280 661.848 376.670 1140.573 −45.828 

1400 850.475 1483.850 950.897 746.135 377.968 1199.293 −44.745 

1500 863.875 1542.996 988.416 831.869 379.523 1257.914 −43.804 

1600 875.430 1599.127 1024.847 918.849 381.215 1316.417 −42.976 

1700 885.447 1652.507 1060.211 1006.904 382.981 1374.789 −42.241 

1800 894.172 1703.371 1094.540 1095.895 384.751 1433.117 −41.587 

1900 901.810 1751.925 1127.871 1185.702 386.501 1491.298 −40.998 

2000 908.526 1798.356 1160.243 1276.226 388.181 1549.412 −40.466 

2100 914.456 1842.830 1191.696 1367.381 389.720 1607.433 −39.982 

2200 919.713 1885.494 1222.269 1459.095 391.118 1665.385 −39.540 

2300 924.393 1926.482 1252.002 1551.305 392.373 1723.277 −39.136 

2400 928.574 1965.914 1280.932 1643.957 393.418 1781.072 −38.763 

2500 932.323 2003.898 1309.095 1737.005 394.267 1838.935 −38.422 

2600 935.695 2040.531 1336.527 1830.409 394.884 1896.658 −38.104 

2700 938.738 2075.902 1363.260 1924.133 395.277 1954.432 −37.810 

2800 941.492 2110.093 1389.326 2018.147 395.419 2012.214 −37.538 

2900 943.992 2143.175 1414.753 2112.423 395.286 2069.946 −37.283 

3000 946.268 2175.217 1439.571 2206.938 394.917 2127.712 −37.046 

3100 948.344 2206.279 1463.805 2301.670 394.242 2185.421 −36.823 

3200 950.244 2236.418 1487.480 2396.601 393.298 2243.227 −36.616 

3300 951.986 2265.686 1510.621 2491.714 392.071 2301.105 −36.423 

3400 953.587 2294.130 1533.249 2586.993 390.533 2358.940 −36.240 

3500 955.062 2321.793 1555.386 2682.427 388.689 2416.809 −36.068 

3600 956.423 2348.718 1577.050 2778.002 386.561 2474.819 −35.908 

3700 957.682 2374.940 1598.262 2873.708 384.120 2532.906 −35.757 

3800 958.848 2400.495 1619.039 2969.535 381.340 2591.008 −35.615 

3900 959.930 2425.416 1639.397 3065.475 378.260 2649.137 −35.480 

4000 960.936 2449.732 1659.352 3161.519 374.866 2707.481 −35.355 

4100 961.873 2473.472 1678.921 3257.660 371.124 2765.845 −35.237 

4200 962.747 2496.661 1698.116 3353.891 367.061 2824.295 −35.125 

4300 963.563 2519.325 1716.951 3450.207 362.663 2882.760 −35.018 

4400 964.327 2541.486 1735.440 3546.602 357.939 2941.418 −34.918 

4500 965.042 2563.165 1753.593 3643.071 352.902 3000.240 −34.825 

4600 965.713 2584.383 1771.424 3739.609 347.504 3059.187 −34.737 

4700 966.343 2605.158 1788.943 3836.212 341.760 3118.146 −34.654 

4800 966.936 2625.510 1806.160 3932.876 335.711 3177.332 −34.576 

4900 967.493 2645.453 1823.086 4029.598 329.289 3236.518 −34.501 

5000 968.019 2665.004 1839.729 4126.374 322.581 3296.016 −34.433 

561
 
3.273. Naphtho[7,8,1,2,3-pqrst]pentaphene
 

Other names: Benzo[a]anthanthrene 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 120835-55-4 

Point Group: Cs 

Length: 15.87 Å 

Width: 10.44 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.520 

Cartesian coordinates:

C 5.0055 -1.9774 0.0000 C 1.5244 -0.5893 0.0000 H 5.7263 1.3558 0.0000

C 5.7656 -0.7928 0.0000 C 0.9108 0.6765 0.0000 H 3.0248 -2.8357 0.0000

C 5.1398 0.4300 0.0000 C -3.3272 0.9788 0.0000 H 3.6955 2.6895 0.0000

C 3.6330 -1.9182 0.0000 C -4.7322 1.0558 0.0000 H 1.6619 4.0557 0.0000

C 2.9646 -0.6722 0.0000 C -5.4937 -0.0978 0.0000 H -0.8071 4.2230 0.0000

C 3.7265 0.5116 0.0000 C -4.8876 -1.3572 0.0000 H -3.0084 3.1332 0.0000

C 3.0764 1.7838 0.0000 C -2.7093 -0.2911 0.0000 H 1.2252 -2.7330 0.0000

C 1.7113 1.8716 0.0000 C -3.5013 -1.4672 0.0000 H -5.2167 2.0387 0.0000

C 1.0353 3.1561 0.0000 C -2.8391 -2.7519 0.0000 H -6.5868 -0.0290 0.0000

C -0.3071 3.2474 0.0000 C -1.4925 -2.8468 0.0000 H -5.5078 -2.2605 0.0000

C -1.1471 2.0642 0.0000 C -0.6565 -1.6673 0.0000 H -3.4685 -3.6493 0.0000

C -2.5131 2.1544 0.0000 C -1.2845 -0.3883 0.0000 H -0.9954 -3.8237 0.0000

C -0.5031 0.7767 0.0000 H 5.5175 -2.9451 0.0000

C 0.7230 -1.7522 0.0000 H 6.8587 -0.8561 0.0000

562
 
Table 3.273: Table of thermodynamic data as a function of temperature for Naphtho[7,8,1,2,3­

pqrst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.108 398.899 398.899 ∞

100 97.068 333.863 735.069 −40.121 422.821 462.418 −241.538 

200 200.898 431.278 558.644 −25.473 410.134 507.082 −132.433 

250 260.576 482.478 538.259 −13.945 404.194 532.005 −111.154 

298.15 318.494 533.341 533.341 0.000 398.899 557.115 −97.602 

300 320.690 535.318 533.347 0.591 398.703 558.095 −97.171 

350 378.418 589.132 537.465 18.083 393.807 585.059 −87.313 

400 431.970 643.211 547.304 38.363 389.535 612.670 −80.005 

450 480.526 696.944 560.951 61.197 385.814 640.790 −74.379 

500 523.969 749.865 577.205 86.330 382.565 669.318 −69.922 

600 596.874 852.104 614.576 142.517 377.221 727.197 −63.307 

700 654.518 948.611 655.473 205.197 373.237 785.865 −58.641 

800 700.683 1039.133 697.835 273.039 370.462 845.005 −55.172 

900 738.223 1123.903 740.517 345.047 368.742 904.422 −52.490 

1000 769.160 1203.334 782.870 420.464 367.933 963.993 −50.353 

1100 794.933 1277.888 824.518 498.707 367.859 1023.617 −48.607 

1200 816.593 1348.012 865.250 579.314 368.394 1083.203 −47.150 

1300 834.933 1414.118 904.953 661.915 369.374 1142.736 −45.915 

1400 850.564 1476.581 943.573 746.210 370.682 1202.184 −44.853 

1500 863.966 1535.732 981.096 831.954 372.245 1261.532 −43.930 

1600 875.522 1591.869 1017.530 918.942 373.946 1320.761 −43.118 

1700 885.537 1645.255 1052.898 1007.007 375.721 1379.859 −42.397 

1800 894.260 1696.123 1087.231 1096.007 377.501 1438.912 −41.755 

1900 901.895 1744.682 1120.565 1185.823 379.259 1497.816 −41.177 

2000 908.607 1791.118 1152.941 1276.355 380.947 1556.655 −40.655 

2100 914.534 1835.595 1184.396 1367.518 382.494 1615.399 −40.180 

2200 919.788 1878.263 1214.973 1459.239 383.900 1674.074 −39.747 

2300 924.465 1919.255 1244.708 1551.456 385.162 1732.690 −39.350 

2400 928.643 1958.689 1273.641 1644.116 386.215 1791.207 −38.984 

2500 932.388 1996.676 1301.808 1737.170 387.070 1849.793 −38.649 

2600 935.757 2033.311 1329.242 1830.581 387.694 1908.238 −38.336 

2700 938.796 2068.685 1355.977 1924.311 388.092 1966.733 −38.048 

2800 941.548 2102.877 1382.045 2018.330 388.240 2025.237 −37.780 

2900 944.045 2135.962 1407.475 2112.612 388.112 2083.690 −37.531 

3000 946.318 2168.005 1432.295 2207.132 387.749 2142.178 −37.298 

3100 948.393 2199.069 1456.531 2301.869 387.078 2200.608 −37.079 

3200 950.290 2229.210 1480.209 2396.804 386.140 2259.135 −36.876 

3300 952.030 2258.479 1503.351 2491.922 384.917 2317.733 −36.686 

3400 953.629 2286.924 1525.981 2587.206 383.383 2376.290 −36.506 

3500 955.102 2314.589 1548.119 2682.643 381.543 2434.878 −36.338 

3600 956.461 2341.514 1569.786 2778.222 379.420 2493.609 −36.181 

3700 957.718 2367.738 1590.999 2873.932 376.981 2552.416 −36.033 

3800 958.883 2393.294 1611.777 2969.763 374.205 2611.239 −35.893 

3900 959.963 2418.216 1632.137 3065.706 371.129 2670.087 −35.761 

4000 960.968 2442.533 1652.094 3161.753 367.738 2729.152 −35.638 

4100 961.904 2466.273 1671.664 3257.897 363.999 2788.235 −35.522 

4200 962.776 2489.463 1690.860 3354.132 359.939 2847.405 −35.412 

4300 963.591 2512.127 1709.697 3450.451 355.544 2906.590 −35.307 

4400 964.354 2534.289 1728.187 3546.848 350.822 2965.968 −35.210 

4500 965.068 2555.969 1746.342 3643.320 345.789 3025.509 −35.118 

4600 965.738 2577.187 1764.174 3739.860 340.393 3085.176 −35.033 

4700 966.367 2597.963 1781.694 3836.466 334.651 3144.855 −34.950 

4800 966.959 2618.315 1798.912 3933.132 328.605 3204.760 −34.874 

4900 967.516 2638.259 1815.839 4029.857 322.185 3264.666 −34.801 

5000 968.041 2657.810 1832.484 4126.635 315.480 3324.882 −34.734 

563
 
3.274. Anthra[2,1,9,8-opqra]naphthacene
 

Other names: Benzo[b]anthanthrene 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 92586-98-6 

Point Group: Cs 

Length: 15.30 Å 

Width: 9.553 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.601 

Cartesian coordinates:

C 5.7046 -0.8811 0.0000 C -5.4784 -0.8952 0.0000 H 5.1030 2.4817 0.0000

C 5.9557 0.5148 0.0000 C -4.4542 -1.8084 0.0000 H 4.2103 -2.4312 0.0000

C 4.9184 1.4014 0.0000 C -2.8330 0.0148 0.0000 H 2.7112 2.9298 0.0000

C 4.4234 -1.3512 0.0000 C -3.1039 -1.3726 0.0000 H 0.3078 3.4029 0.0000

C 3.3157 -0.4539 0.0000 C -2.0295 -2.2945 0.0000 H -2.1045 3.8785 0.0000

C 3.5680 0.9388 0.0000 C -1.4898 0.4718 0.0000 H -4.4438 3.0664 0.0000

C 2.4974 1.8537 0.0000 C -0.4386 -0.4514 0.0000 H -6.0494 1.1965 0.0000

C 1.1846 1.4063 0.0000 C -0.7211 -1.8522 0.0000 H -6.5195 -1.2351 0.0000

C 0.0847 2.3287 0.0000 C 0.3897 -2.7733 0.0000 H -4.6642 -2.8840 0.0000

C -1.2073 1.8862 0.0000 C 1.6654 -2.3277 0.0000 H -2.2496 -3.3692 0.0000

C -2.3298 2.8056 0.0000 C 1.9737 -0.9198 0.0000 H 0.1670 -3.8465 0.0000

C -3.6020 2.3644 0.0000 C 0.9188 0.0043 0.0000 H 2.5160 -3.0270 0.0000

C -3.9115 0.9482 0.0000 H 6.5528 -1.5733 0.0000

C -5.2133 0.4881 0.0000 H 6.9923 0.8673 0.0000

564
 
Table 3.274: Table of thermodynamic data as a function of temperature for Anthra[2,1,9,8­

opqra]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.244 415.518 415.518 ∞

100 97.376 334.408 736.743 −40.233 439.326 478.870 −250.131 

200 201.505 432.122 559.827 −25.541 426.685 523.463 −136.712 

250 261.281 483.469 539.390 −13.980 420.778 548.341 −114.567 

298.15 319.228 534.459 534.459 0.000 415.518 573.400 −100.455 

300 321.425 536.441 534.465 0.593 415.323 574.378 −100.006 

350 379.140 590.368 538.593 18.121 410.463 601.283 −89.735 

400 432.659 644.542 548.451 38.436 406.227 628.830 −82.115 

450 481.172 698.353 562.123 61.303 402.539 656.881 −76.247 

500 524.568 751.340 578.404 86.468 399.322 685.337 −71.595 

600 597.382 853.679 615.829 142.710 394.033 743.063 −64.688 

700 654.946 950.259 656.778 205.436 390.095 801.570 −59.813 

800 701.043 1040.834 699.186 273.318 387.360 860.543 −56.187 

900 738.528 1125.642 741.910 345.359 385.673 919.787 −53.382 

1000 769.419 1205.103 784.299 420.805 384.892 979.183 −51.146 

1100 795.155 1279.680 825.979 499.071 384.842 1038.629 −49.319 

1200 816.785 1349.822 866.739 579.699 385.398 1098.035 −47.795 

1300 835.100 1415.943 906.467 662.318 386.396 1157.386 −46.503 

1400 850.710 1478.416 945.110 746.629 387.719 1216.651 −45.393 

1500 864.095 1537.577 982.653 832.386 389.296 1275.815 −44.427 

1600 875.636 1593.722 1019.106 919.387 391.009 1334.858 −43.578 

1700 885.638 1647.115 1054.490 1007.462 392.795 1393.771 −42.824 

1800 894.352 1697.989 1088.838 1096.471 394.584 1452.637 −42.154 

1900 901.978 1746.552 1122.186 1186.296 396.351 1511.355 −41.549 

2000 908.682 1792.992 1154.574 1276.836 398.047 1570.007 −41.004 

2100 914.602 1837.473 1186.041 1368.006 399.601 1628.563 −40.507 

2200 919.850 1880.144 1216.628 1459.734 401.014 1687.051 −40.055 

2300 924.522 1921.138 1246.374 1551.957 402.282 1745.478 −39.640 

2400 928.695 1960.575 1275.316 1644.622 403.340 1803.807 −39.258 

2500 932.436 1998.563 1303.491 1737.682 404.200 1862.204 −38.908 

2600 935.801 2035.201 1330.933 1831.097 404.828 1920.460 −38.582 

2700 938.838 2070.576 1357.676 1924.831 405.231 1978.766 −38.281 

2800 941.587 2104.770 1383.750 2018.855 405.383 2037.081 −38.001 

2900 944.081 2137.856 1409.187 2113.140 405.259 2095.345 −37.740 

3000 946.352 2169.900 1434.013 2207.663 404.899 2153.643 −37.497 

3100 948.424 2200.965 1458.254 2302.404 404.232 2211.884 −37.269 

3200 950.320 2231.107 1481.937 2397.342 403.296 2270.221 −37.057 

3300 952.058 2260.377 1505.085 2492.463 402.076 2328.630 −36.858 

3400 953.656 2288.823 1527.720 2587.749 400.545 2386.996 −36.671 

3500 955.127 2316.488 1549.863 2683.189 398.708 2445.395 −36.495 

3600 956.485 2343.414 1571.534 2778.771 396.587 2503.935 −36.330 

3700 957.740 2369.638 1592.751 2874.483 394.151 2562.553 −36.176 

3800 958.904 2395.195 1613.533 2970.316 391.377 2621.185 −36.030 

3900 959.983 2420.117 1633.897 3066.261 388.303 2679.843 −35.892 

4000 960.987 2444.435 1653.857 3162.310 384.914 2738.718 −35.763 

4100 961.922 2468.176 1673.430 3258.456 381.177 2797.611 −35.641 

4200 962.794 2491.366 1692.630 3354.692 377.118 2856.591 −35.526 

4300 963.608 2514.031 1711.470 3451.013 372.725 2915.585 −35.417 

4400 964.370 2536.193 1729.963 3547.412 368.005 2974.773 −35.314 

4500 965.083 2557.873 1748.121 3643.885 362.973 3034.124 −35.218 

4600 965.752 2579.092 1765.955 3740.427 357.579 3093.600 −35.128 

4700 966.381 2599.868 1783.478 3837.034 351.838 3153.088 −35.042 

4800 966.972 2620.220 1800.699 3933.702 345.793 3212.803 −34.962 

4900 967.529 2640.164 1817.628 4030.428 339.374 3272.518 −34.885 

5000 968.053 2659.716 1834.275 4127.207 332.671 3332.544 −34.814 

565
 
3.275. Dibenzo[cd,lm]perylene
 

Other names: Peropyrene 

Formula: C26H14 

Mass: 326.389 g/mol 

CAS Number: 188-96-5 

Point Group: D2h 

Length: 15.86 Å 

Width: 9.201 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.724 

Cartesian coordinates:

C 4.9464 -1.2153 0.0000 C -1.4556 2.4581 0.0000 H 5.5035 2.1450 0.0000

C 5.6364 -0.0093 0.0000 C -2.8077 2.4612 0.0000 H 3.3819 3.3904 0.0000

C 4.9503 1.1990 0.0000 C -3.5482 1.2271 0.0000 H 0.8967 3.3970 0.0000

C 3.5522 1.2154 0.0000 C -4.9463 1.2153 0.0000 H 0.8854 -3.3998 0.0000

C 2.8158 2.4519 0.0000 C -5.6364 0.0093 0.0000 H 3.3707 -3.4015 0.0000

C 1.4637 2.4533 0.0000 C -4.9504 -1.1990 0.0000 H -0.8855 3.3999 0.0000

C 0.7065 1.2282 0.0000 C -2.8384 0.0046 0.0000 H -3.3707 3.4015 0.0000

C 1.4030 -0.0023 0.0000 C -3.5522 -1.2155 0.0000 H -5.4964 2.1631 0.0000

C 0.7025 -1.2305 0.0000 C -2.8158 -2.4519 0.0000 H -6.7315 0.0112 0.0000

C 1.4556 -2.4580 0.0000 C -1.4636 -2.4532 0.0000 H -5.5035 -2.1451 0.0000

C 2.8077 -2.4612 0.0000 C -0.7065 -1.2281 0.0000 H -3.3818 -3.3905 0.0000

C 3.5482 -1.2271 0.0000 C -1.4031 0.0023 0.0000 H -0.8965 -3.3969 0.0000

C 2.8384 -0.0047 0.0000 H 5.4963 -2.1632 0.0000

C -0.7024 1.2305 0.0000 H 6.7315 -0.0110 0.0000

566
 
Table 3.275: Table of thermodynamic data as a function of temperature for Dibenzo[cd,lm]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −46.205 395.472 395.472 ∞

100 97.224 323.607 725.349 −40.174 419.340 459.963 −240.255 

200 201.147 421.117 548.680 −25.513 406.668 505.648 −132.059 

250 260.985 472.390 528.263 −13.968 400.744 531.078 −110.960 

298.15 319.032 523.336 523.336 0.000 395.472 556.671 −97.524 

300 321.233 525.316 523.342 0.592 395.278 557.670 −97.097 

350 379.063 579.222 527.467 18.114 390.411 585.131 −87.324 

400 432.683 633.393 537.323 38.428 386.173 613.236 −80.079 

450 481.274 687.212 550.993 61.298 382.489 641.844 −74.502 

500 524.722 740.212 567.273 86.469 379.278 670.857 −70.083 

600 597.576 842.584 604.702 142.729 374.007 729.694 −63.524 

700 655.127 939.193 645.658 205.475 370.088 789.309 −58.898 

800 701.190 1029.790 688.074 273.373 367.369 849.387 −55.458 

900 738.634 1114.614 730.806 345.426 365.695 909.735 −52.799 

1000 769.489 1194.084 773.203 420.881 364.923 970.233 −50.679 

1100 795.194 1268.666 814.891 499.153 364.878 1030.781 −48.947 

1200 816.800 1338.810 855.657 579.783 365.437 1091.288 −47.502 

1300 835.097 1404.931 895.390 662.403 366.435 1151.740 −46.277 

1400 850.694 1467.404 934.038 746.713 367.757 1212.106 −45.223 

1500 864.070 1526.564 971.585 832.468 369.332 1272.371 −44.307 

1600 875.604 1582.707 1008.041 919.465 371.043 1332.517 −43.501 

1700 885.602 1636.097 1043.428 1007.537 372.825 1392.530 −42.786 

1800 894.313 1686.969 1077.778 1096.543 374.610 1452.499 −42.150 

1900 901.937 1735.531 1111.129 1186.364 376.373 1512.319 −41.576 

2000 908.641 1781.968 1143.518 1276.900 378.065 1572.073 −41.057 

2100 914.561 1826.447 1174.987 1368.066 379.615 1631.732 −40.586 

2200 919.810 1869.116 1205.575 1459.790 381.024 1691.322 −40.156 

2300 924.483 1910.108 1235.322 1552.009 382.288 1750.852 −39.762 

2400 928.657 1949.544 1264.265 1644.670 383.342 1810.284 −39.399 

2500 932.399 1987.531 1292.440 1737.726 384.198 1869.784 −39.066 

2600 935.766 2024.167 1319.883 1831.137 384.823 1929.144 −38.756 

2700 938.804 2059.541 1346.627 1924.868 385.222 1988.553 −38.470 

2800 941.553 2093.733 1372.702 2018.888 385.371 2047.971 −38.205 

2900 944.049 2126.818 1398.138 2113.170 385.244 2107.339 −37.956 

3000 946.321 2158.861 1422.965 2207.691 384.881 2166.741 −37.726 

3100 948.395 2189.926 1447.207 2302.428 384.210 2226.086 −37.509 

3200 950.292 2220.066 1470.890 2397.364 383.272 2285.527 −37.307 

3300 952.031 2249.335 1494.038 2492.481 382.049 2345.040 −37.118 

3400 953.630 2277.780 1516.673 2587.765 380.515 2404.511 −36.940 

3500 955.102 2305.445 1538.816 2683.203 378.676 2464.014 −36.773 

3600 956.461 2332.371 1560.487 2778.782 376.552 2523.658 −36.617 

3700 957.717 2358.594 1581.704 2874.491 374.114 2583.380 −36.470 

3800 958.882 2384.150 1602.487 2970.322 371.337 2643.117 −36.331 

3900 959.962 2409.072 1622.850 3066.265 368.261 2702.880 −36.200 

4000 960.967 2433.389 1642.811 3162.312 364.870 2762.859 −36.078 

4100 961.902 2457.129 1662.384 3258.456 361.131 2822.857 −35.963 

4200 962.775 2480.319 1681.583 3354.690 357.071 2882.941 −35.854 

4300 963.590 2502.983 1700.423 3451.009 352.675 2943.041 −35.750 

4400 964.352 2525.145 1718.916 3547.407 347.954 3003.333 −35.653 

4500 965.066 2546.825 1737.074 3643.878 342.920 3063.788 −35.563 

4600 965.736 2568.043 1754.909 3740.418 337.525 3124.370 −35.478 

4700 966.365 2588.819 1772.431 3837.024 331.782 3184.963 −35.396 

4800 966.957 2609.171 1789.652 3933.690 325.735 3245.783 −35.321 

4900 967.514 2629.115 1806.581 4030.414 319.315 3306.602 −35.248 

5000 968.039 2648.666 1823.228 4127.192 312.610 3367.734 −35.182 

567
 
3.276. Phenanthro[3,4-c]phenanthrene
 

Other names: [6] Helicene 

Hexahelicene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 187-83-7 

Point Group: C2 

Length: 11.50 Å 

Width: 11.12 Å 

Breadth: 7.670 Å 

L/B Ratio: 1.034 

Cartesian coordinates:

C -3.0980 -2.4442 -0.7612 C 1.1382 3.5275 -0.4726 H -0.3496 -2.8663 -2.7023

C -0.7120 -1.1746 -1.4348 C 2.2480 2.8538 -0.8799 H -2.4463 -4.0312 -2.0539

C -1.0276 -2.3946 -1.9834 C 1.2831 0.7457 -0.0773 H -4.7045 -1.0289 0.8450

C -2.2201 -3.0488 -1.6272 C 2.3514 1.4515 -0.6471 H -4.3487 1.3446 1.5058

C -1.5724 -0.5487 -0.5013 C 3.5811 0.7866 -0.9555 H -3.0935 3.3831 1.3316

C -2.8024 -1.1746 -0.2133 C 3.7811 -0.5017 -0.5834 H -1.0826 4.6211 0.5322

C -3.7808 -0.4997 0.5848 C 1.5720 -0.5497 0.5012 H 1.0847 4.6204 -0.5327

C -3.5799 0.7883 0.9571 C 2.8017 -1.1763 0.2135 H 3.0964 3.3810 -1.3307

C -1.2825 0.7465 0.0771 C 3.0962 -2.4464 0.7611 H 4.3510 1.3423 -1.5032

C -2.3501 1.4529 0.6478 C 2.2175 -3.0507 1.6264 H 4.7049 -1.0309 -0.8432

C -2.2459 2.8551 0.8801 C 1.0253 -2.3958 1.9823 H 4.0410 -2.9342 0.4953

C -1.1359 3.5281 0.4718 C 0.7108 -1.1754 1.4342 H 2.4426 -4.0336 2.0526

C 0.0005 1.4028 -0.0002 H -4.0430 -2.9316 -0.4955 H 0.3467 -2.8674 2.7007

C 0.0008 2.8099 -0.0004 H 0.2190 -0.6714 -1.7259 H -0.2200 -0.6715 1.7249

568
 
Table 3.276: Table of thermodynamic data as a function of temperature for Phenanthro[3,4­

c]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.658 481.627 481.627 ∞

100 109.021 341.228 770.062 −42.883 508.254 557.188 −291.039 

200 214.397 447.241 582.178 −26.987 494.122 611.759 −159.772 

250 275.981 501.648 560.605 −14.739 487.506 641.935 −134.122 

298.15 336.098 555.409 555.409 0.000 481.627 672.226 −117.769 

300 338.380 557.495 555.416 0.624 481.411 673.407 −117.248 

350 398.400 614.210 559.758 19.058 476.008 705.846 −105.340 

400 454.041 671.097 570.121 40.390 471.331 738.999 −96.501 

450 504.418 727.537 584.483 64.374 467.299 772.704 −89.691 

500 549.426 783.058 601.574 90.742 463.823 806.848 −84.289 

600 624.882 890.174 640.827 149.608 458.229 876.009 −76.262 

700 684.596 991.158 683.737 215.195 454.214 945.983 −70.589 

800 732.564 1085.817 728.146 286.137 451.586 1016.420 −66.364 

900 771.737 1174.437 772.864 361.415 450.162 1087.108 −63.093 

1000 804.168 1257.478 817.218 440.260 449.777 1157.909 −60.482 

1100 831.305 1335.434 860.822 522.073 450.234 1228.716 −58.346 

1200 854.203 1408.776 903.459 606.380 451.391 1299.431 −56.562 

1300 873.660 1477.938 945.015 692.799 453.068 1370.039 −55.048 

1400 890.293 1543.307 985.437 781.018 455.135 1440.507 −53.745 

1500 904.592 1605.231 1024.711 870.780 457.509 1510.817 −52.610 

1600 916.948 1664.016 1062.846 961.872 460.063 1580.953 −51.612 

1700 927.678 1719.935 1099.867 1054.115 462.722 1650.902 −50.725 

1800 937.040 1773.231 1135.807 1147.362 465.415 1720.755 −49.934 

1900 945.245 1824.118 1170.705 1241.485 468.108 1790.408 −49.221 

2000 952.468 1872.791 1204.602 1336.378 470.747 1859.946 −48.576 

2100 958.852 1919.419 1237.538 1431.950 473.257 1929.340 −47.989 

2200 964.517 1964.158 1269.556 1528.124 475.637 1998.622 −47.452 

2300 969.564 2007.146 1300.697 1624.833 477.880 2067.796 −46.960 

2400 974.076 2048.508 1331.000 1722.019 479.918 2136.831 −46.506 

2500 978.123 2088.355 1360.502 1819.633 481.762 2205.895 −46.089 

2600 981.766 2126.790 1389.240 1917.630 483.376 2274.776 −45.700 

2700 985.054 2163.905 1417.248 2015.974 484.763 2343.668 −45.340 

2800 988.032 2199.783 1444.558 2114.631 485.900 2412.537 −45.005 

2900 990.737 2234.503 1471.202 2213.572 486.757 2481.316 −44.692 

3000 993.199 2268.132 1497.209 2312.770 487.375 2550.096 −44.400 

3100 995.447 2300.736 1522.606 2412.204 487.681 2618.787 −44.125 

3200 997.504 2332.374 1547.419 2511.853 487.714 2687.543 −43.869 

3300 999.390 2363.098 1571.674 2611.699 487.456 2756.339 −43.628 

3400 1001.125 2392.959 1595.392 2711.726 486.881 2825.066 −43.401 

3500 1002.722 2422.002 1618.596 2811.920 485.993 2893.797 −43.187 

3600 1004.197 2450.271 1641.308 2912.267 484.812 2962.639 −42.986 

3700 1005.562 2477.803 1663.545 3012.755 483.309 3031.538 −42.797 

3800 1006.826 2504.637 1685.328 3113.376 481.457 3100.421 −42.617 

3900 1007.999 2530.805 1706.672 3214.118 479.297 3169.310 −42.447 

4000 1009.090 2556.339 1727.596 3314.973 476.812 3238.390 −42.288 

4100 1010.106 2581.269 1748.115 3415.933 473.968 3307.466 −42.137 

4200 1011.054 2605.622 1768.243 3516.992 470.793 3376.606 −41.993 

4300 1011.939 2629.423 1787.994 3618.142 467.271 3445.740 −41.857 

4400 1012.768 2652.696 1807.383 3719.377 463.413 3515.049 −41.728 

4500 1013.544 2675.465 1826.422 3820.693 459.231 3584.504 −41.607 

4600 1014.272 2697.750 1845.122 3922.085 454.676 3654.061 −41.492 

4700 1014.956 2719.570 1863.496 4023.546 449.761 3723.612 −41.382 

4800 1015.599 2740.945 1881.555 4125.074 444.534 3793.373 −41.279 

4900 1016.204 2761.892 1899.308 4226.665 438.920 3863.117 −41.180 

5000 1016.775 2782.428 1916.765 4328.314 433.011 3933.160 −41.089 

569
 
3.277. Dibenzo[g,p]chrysene
 

Other names: Dibenzo[a,c]triphenylene 

1,2:3,4:5,6:7,8-Tetrabenzonaphthalene 

Biphenylenephenanthrene 

Difluorenylene 

9,10-Diphenylenephenanthrene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 191-68-4 

Point Group: C2h 

Length: 13.82 Å 

Width: 12.84 Å 

Breadth: 4.699 Å 

L/B Ratio: 1.076 

Cartesian coordinates:

C 2.5753 -3.4420 0.3911 C -1.2636 -1.4128 -0.0850 H 4.5934 -0.8766 -0.5608

C 3.7345 -2.7792 -0.0296 C -2.4649 -0.7280 0.1758 H 0.4823 -3.3098 0.7887

C 3.6808 -1.4284 -0.2885 C -3.6747 -1.4441 0.2886 H 4.5896 0.8966 -0.5602

C 1.3749 -2.7676 0.4486 C -3.7226 -2.7951 0.0297 H 4.6629 3.3476 -0.1210

C 1.2696 -1.4075 0.0849 C -2.5606 -3.4530 -0.3912 H 2.6064 4.5097 0.6753

C 2.4680 -0.7175 -0.1758 C -1.3631 -2.7734 -0.4487 H 0.4681 3.3116 0.7895

C 1.2635 1.4128 0.0853 C -2.4680 0.7176 0.1756 H -4.5895 -0.8961 0.5609

C 2.4649 0.7281 -0.1755 C -1.2695 1.4074 -0.0854 H -4.6630 -3.3475 0.1225

C 3.6746 1.4443 -0.2878 C -1.3747 2.7673 -0.4496 H -2.6067 -4.5099 -0.6737

C 3.7225 2.7952 -0.0284 C -2.5751 3.4419 -0.3924 H -0.4682 -3.3116 -0.7890

C 2.5604 3.4529 0.3924 C -3.7344 2.7793 0.0286 H -0.4822 3.3095 -0.7898

C 1.3629 2.7732 0.4494 C -3.6807 1.4286 0.2880 H -2.6257 4.4985 -0.6753

C 0.0015 -0.6942 -0.0000 H 2.6260 -4.4987 0.6737 H -4.6771 3.3277 0.1212

C -0.0015 0.6941 -0.0000 H 4.6773 -3.3275 -0.1224 H -4.5933 0.8769 0.5604

570
 
Table 3.277: Table of thermodynamic data as a function of temperature for Dibenzo[g,p]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.457 489.689 489.689 ∞

100 109.330 342.461 769.626 −42.717 516.482 565.293 −295.273 

200 213.475 448.504 582.624 −26.824 502.347 619.732 −161.854 

250 274.239 502.609 561.185 −14.644 495.663 649.851 −135.776 

298.15 333.942 556.024 556.024 0.000 489.689 680.104 −119.149 

300 336.216 558.096 556.030 0.620 489.469 681.284 −118.620 

350 396.117 614.466 560.345 18.942 483.953 713.702 −106.512 

400 451.814 671.050 570.648 40.161 479.164 746.850 −97.527 

450 502.326 727.235 584.931 64.037 475.023 780.564 −90.604 

500 547.493 782.544 601.936 90.304 471.447 814.729 −85.112 

600 623.234 889.333 641.015 148.991 465.674 883.958 −76.954 

700 683.154 990.080 683.760 214.424 461.505 954.029 −71.189 

800 731.264 1084.556 728.019 285.229 458.740 1024.583 −66.897 

900 770.539 1173.029 772.603 360.383 457.192 1095.404 −63.574 

1000 803.053 1255.949 816.836 439.113 456.691 1166.353 −60.923 

1100 830.262 1333.801 860.331 520.818 457.040 1237.317 −58.754 

1200 853.227 1407.056 902.869 605.024 458.096 1308.201 −56.943 

1300 872.747 1476.142 944.335 691.348 459.679 1378.985 −55.407 

1400 889.441 1541.446 984.675 779.479 461.658 1449.635 −54.085 

1500 903.797 1603.313 1023.874 869.159 463.949 1520.134 −52.935 

1600 916.206 1662.048 1061.940 960.174 466.426 1590.464 −51.922 

1700 926.986 1717.924 1098.897 1052.346 469.014 1660.612 −51.023 

1800 936.395 1771.181 1134.779 1145.525 471.640 1730.669 −50.222 

1900 944.643 1822.035 1169.622 1239.586 474.271 1800.529 −49.499 

2000 951.906 1870.678 1203.467 1334.421 476.852 1870.276 −48.846 

2100 958.327 1917.280 1236.357 1429.939 479.308 1939.883 −48.251 

2200 964.026 1961.996 1268.331 1526.062 481.637 2009.380 −47.708 

2300 969.104 2004.962 1299.430 1622.724 483.832 2078.771 −47.209 

2400 973.644 2046.305 1329.694 1719.865 485.826 2148.026 −46.750 

2500 977.718 2086.135 1359.160 1817.437 487.628 2217.310 −46.327 

2600 981.385 2124.554 1387.864 1915.395 489.202 2286.414 −45.934 

2700 984.696 2161.655 1415.840 2013.702 490.553 2355.531 −45.570 

2800 987.695 2197.522 1443.120 2112.324 491.655 2424.625 −45.231 

2900 990.418 2232.229 1469.736 2211.232 492.479 2493.631 −44.914 

3000 992.898 2265.848 1495.715 2310.400 493.066 2562.639 −44.619 

3100 995.162 2298.443 1521.087 2409.804 493.343 2631.559 −44.341 

3200 997.234 2330.071 1545.876 2509.426 493.348 2700.545 −44.081 

3300 999.135 2360.787 1570.107 2609.246 493.064 2769.572 −43.838 

3400 1000.882 2390.641 1593.803 2709.248 492.464 2838.530 −43.608 

3500 1002.492 2419.677 1616.987 2809.417 491.552 2907.492 −43.391 

3600 1003.978 2447.940 1639.678 2909.742 490.348 2976.568 −43.188 

3700 1005.353 2475.466 1661.896 3010.209 488.824 3045.700 −42.997 

3800 1006.626 2502.295 1683.661 3110.809 486.952 3114.817 −42.815 

3900 1007.809 2528.458 1704.988 3211.531 484.772 3183.940 −42.643 

4000 1008.908 2553.987 1725.895 3312.368 482.269 3253.256 −42.482 

4100 1009.932 2578.913 1746.398 3413.311 479.407 3322.566 −42.329 

4200 1010.888 2603.261 1766.511 3514.352 476.215 3391.943 −42.184 

4300 1011.780 2627.058 1786.248 3615.486 472.677 3461.313 −42.046 

4400 1012.615 2650.328 1805.622 3716.706 468.803 3530.858 −41.916 

4500 1013.397 2673.093 1824.647 3818.007 464.606 3600.550 −41.793 

4600 1014.131 2695.375 1843.335 3919.384 460.037 3670.345 −41.677 

4700 1014.821 2717.193 1861.696 4020.832 455.109 3740.133 −41.566 

4800 1015.469 2738.565 1879.743 4122.347 449.868 3810.132 −41.462 

4900 1016.079 2759.509 1897.484 4223.925 444.241 3880.114 −41.362 

5000 1016.655 2780.043 1914.931 4325.562 438.320 3950.396 −41.269 

571
 
3.278. Naphtho[2,3-g]chrysene
 

Other names: Dibenz[a,n]triphenylene 

Dibenzo[a,f]tetraphene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 196-64-5 

Point Group: C1 

Length: 13.96 Å 

Width: 12.53 Å 

Breadth: 5.067 Å 

L/B Ratio: 1.114 

Cartesian coordinates:

C 4.6019 -2.5524 0.3794 C -1.0243 4.7174 -0.0528 H 5.1417 0.7404 -0.3722

C 5.2977 -1.3539 0.0736 C -1.6949 3.5323 0.1779 H 2.6945 -3.4841 0.6931

C 4.6145 -0.1914 -0.1394 C -1.1066 -0.1828 0.0542 H 2.9926 1.9602 -0.4041

C 3.2390 -2.5629 0.4571 C -1.7486 1.0383 0.2481 H 0.5790 -2.3009 0.5044

C 2.4975 -1.3660 0.2293 C -3.1390 1.0754 0.5559 H 2.0898 3.4744 -0.6499

C 3.1913 -0.1720 -0.0590 C -3.8829 -0.0625 0.5915 H 0.8657 5.6389 -0.5595

C 2.4540 1.0151 -0.2275 C -1.9213 -1.3628 -0.1049 H -1.5579 5.6718 0.0041

C 1.0888 -1.3535 0.2755 C -3.2965 -1.3015 0.2107 H -2.7687 3.5494 0.4170

C 0.3563 -0.2017 0.0363 C -4.1129 -2.4571 0.1058 H -3.6026 2.0484 0.7782

C 1.0715 1.0216 -0.1498 C -3.5950 -3.6333 -0.3666 H -4.9417 -0.0378 0.8732

C -1.0277 2.2958 0.1048 C -2.2448 -3.6863 -0.7677 H -5.1668 -2.3880 0.3991

C 0.3470 2.2834 -0.1757 C -1.4367 -2.5869 -0.6394 H -4.2194 -4.5284 -0.4506

C 1.0134 3.4969 -0.4213 H 5.1777 -3.4677 0.5513 H -1.8491 -4.6164 -1.1892

C 0.3376 4.6998 -0.3655 H 6.3907 -1.3784 0.0135 H -0.3908 -2.6536 -0.9692

572
 
Table 3.278: Table of thermodynamic data as a function of temperature for Naphtho[2,3-g]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.008 451.254 451.254 ∞

100 111.261 354.896 785.190 −43.029 477.735 525.302 −274.384 

200 215.008 462.043 596.942 −26.980 463.756 578.433 −151.068 

250 275.848 516.500 575.384 −14.721 457.151 607.867 −127.004 

298.15 335.503 570.196 570.196 0.000 451.254 637.444 −111.675 

300 337.772 572.278 570.202 0.623 451.037 638.598 −111.187 

350 397.515 628.877 574.536 19.019 445.595 670.301 −100.035 

400 453.014 685.635 584.878 40.303 440.871 702.723 −91.764 

450 503.332 741.950 599.208 64.234 436.786 735.705 −85.397 

500 548.333 797.356 616.262 90.547 433.255 769.131 −80.349 

600 623.844 904.276 655.433 149.306 427.554 836.872 −72.855 

700 683.641 1005.107 698.260 214.793 423.439 905.444 −67.564 

800 731.693 1099.643 742.589 285.644 420.720 974.493 −63.627 

900 770.942 1188.165 787.233 360.839 419.213 1043.803 −60.579 

1000 803.441 1271.126 831.519 439.608 418.752 1113.235 −58.148 

1100 830.639 1349.015 875.060 521.351 419.139 1182.680 −56.160 

1200 853.593 1422.302 917.640 605.594 420.232 1252.041 −54.499 

1300 873.100 1491.417 959.144 691.955 421.851 1321.298 −53.089 

1400 889.779 1556.747 999.518 780.120 423.864 1390.420 −51.876 

1500 904.119 1618.636 1038.748 869.833 426.188 1459.388 −50.819 

1600 916.512 1677.392 1076.843 960.879 428.697 1528.185 −49.889 

1700 927.276 1733.286 1113.827 1053.081 431.315 1596.797 −49.063 

1800 936.668 1786.559 1149.732 1146.288 433.968 1665.317 −48.325 

1900 944.901 1837.428 1184.598 1240.376 436.626 1733.638 −47.660 

2000 952.149 1886.083 1218.465 1335.236 439.232 1801.846 −47.058 

2100 958.556 1932.697 1251.374 1430.778 441.712 1869.912 −46.511 

2200 964.242 1977.423 1283.367 1526.923 444.063 1937.866 −46.010 

2300 969.308 2020.399 1314.483 1623.605 446.279 2005.714 −45.550 

2400 973.836 2061.750 1344.763 1720.767 448.293 2073.425 −45.126 

2500 977.899 2101.587 1374.245 1818.357 450.113 2141.165 −44.736 

2600 981.556 2140.014 1402.963 1916.333 451.705 2208.723 −44.373 

2700 984.858 2177.121 1430.952 2014.657 453.073 2276.293 −44.037 

2800 987.848 2212.993 1458.245 2113.294 454.190 2343.841 −43.724 

2900 990.563 2247.706 1484.872 2212.217 455.029 2411.300 −43.431 

3000 993.035 2281.330 1510.864 2311.399 455.631 2478.759 −43.158 

3100 995.292 2313.929 1536.246 2410.817 455.921 2546.131 −42.901 

3200 997.357 2345.561 1561.045 2510.451 455.939 2613.568 −42.661 

3300 999.252 2376.281 1585.286 2610.283 455.667 2681.046 −42.437 

3400 1000.993 2406.138 1608.992 2710.296 455.078 2748.454 −42.224 

3500 1002.598 2435.177 1632.184 2810.477 454.177 2815.867 −42.024 

3600 1004.079 2463.442 1654.884 2910.812 452.983 2883.392 −41.836 

3700 1005.449 2490.972 1677.110 3011.289 451.469 2950.974 −41.659 

3800 1006.718 2517.803 1698.882 3111.898 449.606 3018.540 −41.492 

3900 1007.897 2543.968 1720.217 3212.629 447.435 3086.113 −41.333 

4000 1008.992 2569.500 1741.131 3313.475 444.940 3153.877 −41.185 

4100 1010.013 2594.427 1761.640 3414.425 442.087 3221.636 −41.043 

4200 1010.965 2618.778 1781.760 3515.475 438.903 3289.461 −40.910 

4300 1011.854 2642.577 1801.503 3616.616 435.372 3357.280 −40.782 

4400 1012.686 2665.848 1820.884 3717.844 431.506 3425.273 −40.662 

4500 1013.465 2688.615 1839.915 3819.152 427.316 3493.413 −40.550 

4600 1014.197 2710.898 1858.608 3920.535 422.753 3561.655 −40.443 

4700 1014.883 2732.717 1876.974 4021.990 417.831 3629.892 −40.341 

4800 1015.529 2754.091 1895.026 4123.510 412.596 3698.338 −40.245 

4900 1016.138 2775.036 1912.772 4225.094 406.976 3766.767 −40.153 

5000 1016.711 2795.571 1930.224 4326.737 401.061 3835.496 −40.068 

573
 
3.279. Phenanthro[4,3-a]anthracene
 

Other names: Naphtho[1,2-a]tetraphene 

Benzo[b]pentahelicene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-40-6 

Point Group: C1 

Length: 13.69 Å 

Width: 11.79 Å 

Breadth: 6.299 Å 

L/B Ratio: 1.162 

Cartesian coordinates:

C -4.2762 -2.1505 1.0412 C 2.3115 3.1472 0.2143 H -5.5432 0.6399 -0.4793

C -5.2233 -1.2529 0.4776 C 3.2590 2.2771 0.6742 H -2.2123 -2.5227 1.4916

C -4.8205 -0.0603 -0.0454 C 1.8174 0.3811 0.0956 H -3.7348 2.2641 -0.8990

C -2.9499 -1.8362 1.0602 C 3.0270 0.8791 0.6093 H 0.1043 -0.8371 -1.6590

C -2.4932 -0.5987 0.5110 C 4.0489 -0.0203 1.0606 H -1.9817 3.9019 -1.2457

C -3.4387 0.3015 -0.0351 C 3.9171 -1.3575 0.8907 H 0.3493 4.6403 -0.7860

C -2.9989 1.5423 -0.5232 C 1.7926 -1.0122 -0.3036 H 2.5128 4.2234 0.1653

C -1.1276 -0.2670 0.4974 C 2.8126 -1.8774 0.1391 H 4.2192 2.6415 1.0565

C -0.6803 0.9286 -0.0528 C 2.7908 -3.2432 -0.2229 H 4.9283 0.4022 1.5603

C -1.6504 1.8731 -0.5021 C 1.8227 -3.7212 -1.0731 H 4.6683 -2.0573 1.2739

C -1.2332 3.2095 -0.8440 C 0.8625 -2.8422 -1.6024 H 3.5674 -3.9103 0.1684

C 0.0362 3.6046 -0.6102 C 0.8486 -1.5191 -1.2276 H 1.8042 -4.7780 -1.3581

C 0.7279 1.3017 -0.0638 H -4.6319 -3.0978 1.4594 H 0.1251 -3.2182 -2.3193

C 1.0284 2.6670 -0.1511 H -6.2807 -1.5368 0.4729 H -0.4071 -0.9739 0.9325

574
 
Table 3.279: Table of thermodynamic data as a function of temperature for Phenanthro[4,3­

a]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.615 471.138 471.138 ∞

100 108.733 348.919 777.432 −42.851 497.797 545.962 −285.175 

200 214.273 454.816 589.672 −26.971 483.649 599.771 −156.641 

250 275.821 509.192 568.111 −14.730 477.026 629.569 −131.539 

298.15 335.868 562.919 562.919 0.000 471.138 659.498 −115.539 

300 338.147 565.004 562.926 0.623 470.922 660.665 −115.030 

350 398.079 621.677 567.265 19.044 465.504 692.730 −103.382 

400 453.643 678.515 577.620 40.358 460.810 725.510 −94.740 

450 503.963 734.905 591.970 64.321 456.757 758.846 −88.083 

500 548.939 790.376 609.047 90.665 453.257 792.623 −82.803 

600 624.386 897.401 648.267 149.481 447.613 861.056 −74.960 

700 684.135 998.311 691.141 215.019 443.550 930.312 −69.419 

800 732.155 1092.912 735.514 285.918 440.878 1000.037 −65.294 

900 771.382 1181.487 780.200 361.158 439.416 1070.017 −62.101 

1000 803.862 1264.493 824.523 439.970 438.998 1140.115 −59.552 

1100 831.042 1342.422 868.099 521.754 439.427 1210.221 −57.467 

1200 853.977 1415.743 910.712 606.037 440.559 1280.239 −55.726 

1300 873.464 1484.887 952.245 692.435 442.215 1350.152 −54.249 

1400 890.123 1550.244 992.647 780.636 444.264 1419.924 −52.977 

1500 904.444 1612.156 1031.902 870.382 446.622 1489.542 −51.869 

1600 916.817 1670.932 1070.020 961.460 449.162 1558.985 −50.895 

1700 927.562 1726.844 1107.026 1053.691 451.809 1628.243 −50.029 

1800 936.937 1780.133 1142.952 1146.927 454.491 1697.406 −49.256 

1900 945.153 1831.016 1177.837 1241.040 457.174 1766.369 −48.560 

2000 952.385 1879.684 1211.721 1335.924 459.805 1835.217 −47.930 

2100 958.777 1926.308 1244.647 1431.489 462.307 1903.923 −47.357 

2200 964.450 1971.044 1276.655 1527.656 464.680 1972.515 −46.833 

2300 969.502 2014.029 1307.787 1624.358 466.916 2041.001 −46.352 

2400 974.019 2055.388 1338.081 1721.539 468.949 2109.348 −45.908 

2500 978.071 2095.233 1367.575 1819.147 470.787 2177.724 −45.500 

2600 981.718 2133.666 1396.305 1917.139 472.395 2245.917 −45.120 

2700 985.010 2170.779 1424.306 2015.479 473.779 2314.122 −44.768 

2800 987.992 2206.657 1451.610 2114.131 474.911 2382.303 −44.441 

2900 990.699 2241.375 1478.248 2213.068 475.764 2450.396 −44.135 

3000 993.164 2275.003 1504.249 2312.263 476.379 2518.488 −43.850 

3100 995.414 2307.606 1529.640 2411.693 476.681 2586.492 −43.581 

3200 997.473 2339.242 1554.448 2511.339 476.711 2654.561 −43.330 

3300 999.361 2369.965 1578.698 2611.182 476.450 2722.671 −43.095 

3400 1001.098 2399.825 1602.412 2711.206 475.873 2790.711 −42.873 

3500 1002.697 2428.868 1625.612 2811.397 474.981 2858.755 −42.664 

3600 1004.173 2457.136 1648.319 2911.742 473.798 2926.911 −42.467 

3700 1005.539 2484.668 1670.552 3012.228 472.292 2995.123 −42.283 

3800 1006.804 2511.501 1692.331 3112.846 470.438 3063.319 −42.107 

3900 1007.978 2537.669 1713.672 3213.586 468.276 3131.522 −41.941 

4000 1009.071 2563.202 1734.592 3314.439 465.789 3199.916 −41.786 

4100 1010.088 2588.131 1755.108 3415.398 462.944 3268.305 −41.638 

4200 1011.036 2612.484 1775.233 3516.454 459.766 3336.760 −41.498 

4300 1011.923 2636.284 1794.981 3617.603 456.243 3405.207 −41.364 

4400 1012.752 2659.558 1814.367 3718.837 452.383 3473.830 −41.239 

4500 1013.529 2682.326 1833.403 3820.151 448.199 3542.599 −41.121 

4600 1014.257 2704.610 1852.101 3921.541 443.643 3611.470 −41.009 

4700 1014.942 2726.430 1870.473 4023.001 438.727 3680.335 −40.901 

4800 1015.585 2747.805 1888.528 4124.528 433.498 3749.410 −40.801 

4900 1016.191 2768.752 1906.279 4226.117 427.883 3818.467 −40.705 

5000 1016.763 2789.288 1923.735 4327.765 421.973 3887.825 −40.615 

575
 
3.280. Naphtho[1,2-g]chrysene
 

Other names: Benzo[i]pentahelicene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 191-67-3 

Point Group: C2 

Length: 13.60 Å 

Width: 11.71 Å 

Breadth: 5.974 Å 

L/B Ratio: 1.161 

Cartesian coordinates:

C 3.3521 -3.2265 0.7146 C 1.1101 2.9123 0.1932 H 2.2428 0.0809 -1.3456

C 3.3315 -1.9047 1.2020 C 1.1331 1.5590 -0.2014 H 2.2585 -4.7546 -0.3267

C 2.2590 -1.0871 0.9497 C 2.2484 1.1060 -0.9528 H -2.1330 -3.1698 -1.1631

C 2.2697 -3.7191 0.0322 C 3.3137 1.9323 -1.2068 H -0.0215 -4.4951 -1.1328

C 1.1361 -2.9012 -0.1991 C 3.3221 3.2559 -0.7235 H -0.0595 4.4963 1.1289

C 1.1471 -1.5487 0.1987 C 2.2355 3.7405 -0.0422 H -2.1585 3.1519 1.1660

C -1.1890 -2.7287 -0.8081 C -2.4621 -0.6654 -0.2522 H 2.2459 -0.0621 1.3426

C -0.0445 -3.4604 -0.7728 C -2.4673 0.6436 0.2588 H 4.1659 1.5697 -1.7910

C -1.2023 -1.3628 -0.3930 C -3.7013 1.2647 0.5456 H 4.1917 3.8930 -0.9138

C -0.0062 -0.7230 -0.0662 C -4.8906 0.6208 0.2883 H 2.2140 4.7772 0.3126

C -1.2135 1.3527 0.3950 C -4.8856 -0.6659 -0.2708 H -3.6949 2.2796 0.9713

C -0.0125 0.7235 0.0657 C -3.6914 -1.2984 -0.5335 H -5.8438 1.1106 0.5117

C -0.0740 3.4612 0.7695 H 4.2286 -3.8555 0.9006 H -5.8351 -1.1650 -0.4898

C -1.2116 2.7190 0.8087 H 4.1795 -1.5362 1.7886 H -3.6771 -2.3140 -0.9571

576
 
Table 3.280: Table of thermodynamic data as a function of temperature for Naphtho[1,2-g]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.791 470.299 470.299 ∞

100 110.328 343.328 773.021 −42.969 496.840 545.564 −284.968 

200 214.769 450.059 584.937 −26.976 482.806 599.880 −156.669 

250 275.820 504.488 563.379 −14.723 476.194 629.913 −131.611 

298.15 335.610 558.190 558.190 0.000 470.299 660.069 −115.639 

300 337.883 560.273 558.197 0.623 470.082 661.245 −115.131 

350 397.717 616.896 562.532 19.027 464.649 693.547 −103.504 

400 453.270 673.685 572.879 40.323 459.936 726.568 −94.878 

450 503.618 730.032 587.216 64.267 455.865 760.146 −88.234 

500 548.627 785.469 604.279 90.595 452.349 794.168 −82.964 

600 624.120 892.442 643.471 149.382 446.676 863.095 −75.138 

700 683.875 993.312 686.319 214.895 442.587 932.848 −69.609 

800 731.881 1087.877 730.668 285.767 439.888 1003.075 −65.493 

900 771.086 1176.418 775.331 360.979 438.398 1073.560 −62.307 

1000 803.549 1259.393 819.632 439.760 437.949 1144.167 −59.764 

1100 830.718 1337.291 863.188 521.513 438.346 1214.785 −57.684 

1200 853.649 1410.583 905.781 605.763 439.446 1285.317 −55.947 

1300 873.139 1479.702 947.296 692.128 441.069 1355.747 −54.473 

1400 889.804 1545.034 987.680 780.296 443.086 1426.040 −53.205 

1500 904.134 1606.925 1026.918 870.011 445.412 1496.179 −52.100 

1600 916.520 1665.682 1065.020 961.059 447.922 1566.147 −51.128 

1700 927.279 1721.576 1102.010 1053.261 450.540 1635.930 −50.265 

1800 936.667 1774.849 1137.922 1146.469 453.194 1705.621 −49.495 

1900 944.897 1825.717 1172.793 1240.556 455.851 1775.113 −48.800 

2000 952.142 1874.372 1206.665 1335.415 458.457 1844.492 −48.172 

2100 958.548 1920.986 1239.578 1430.956 460.936 1913.729 −47.600 

2200 964.233 1965.711 1271.574 1527.101 463.286 1982.854 −47.078 

2300 969.298 2008.687 1302.695 1623.782 465.502 2051.874 −46.599 

2400 973.826 2050.037 1332.978 1720.943 467.514 2120.756 −46.156 

2500 977.888 2089.875 1362.462 1818.532 469.333 2189.667 −45.750 

2600 981.545 2128.301 1391.183 1916.507 470.924 2258.396 −45.371 

2700 984.847 2165.407 1419.174 2014.829 472.290 2327.138 −45.020 

2800 987.837 2201.279 1446.470 2113.466 473.407 2395.857 −44.694 

2900 990.552 2235.991 1473.099 2212.387 474.245 2464.487 −44.389 

3000 993.025 2269.615 1499.092 2311.568 474.845 2533.118 −44.105 

3100 995.282 2302.214 1524.476 2410.985 475.134 2601.661 −43.837 

3200 997.347 2333.846 1549.277 2510.618 475.151 2670.270 −43.587 

3300 999.242 2364.565 1573.520 2610.449 474.878 2738.919 −43.353 

3400 1000.984 2394.422 1597.227 2710.461 474.289 2807.499 −43.131 

3500 1002.589 2423.461 1620.421 2810.641 473.386 2876.084 −42.922 

3600 1004.070 2451.726 1643.122 2910.975 472.192 2944.781 −42.727 

3700 1005.440 2479.255 1665.350 3011.451 470.677 3013.534 −42.543 

3800 1006.710 2506.086 1687.123 3112.060 468.813 3082.272 −42.368 

3900 1007.889 2532.251 1708.459 3212.790 466.642 3151.016 −42.202 

4000 1008.985 2557.782 1729.374 3313.635 464.146 3219.952 −42.047 

4100 1010.005 2582.710 1749.884 3414.585 461.292 3288.883 −41.900 

4200 1010.957 2607.060 1770.004 3515.633 458.107 3357.880 −41.760 

4300 1011.847 2630.859 1789.748 3616.774 454.575 3426.870 −41.627 

4400 1012.679 2654.130 1809.130 3718.001 450.708 3496.035 −41.502 

4500 1013.459 2676.897 1828.162 3819.308 446.518 3565.347 −41.385 

4600 1014.190 2699.180 1846.855 3920.691 441.954 3634.761 −41.273 

4700 1014.877 2720.998 1865.223 4022.145 437.032 3704.169 −41.166 

4800 1015.523 2742.372 1883.275 4123.665 431.796 3773.787 −41.066 

4900 1016.132 2763.318 1901.022 4225.248 426.176 3843.388 −40.970 

5000 1016.705 2783.852 1918.474 4326.890 420.260 3913.289 −40.881 

577
 
3.281. Dibenzo[c,p]chrysene
 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 196-52-1 

Point Group: C1 

Length: 13.99 Å 

Width: 11.60 Å 

Breadth: 5.530 Å 

L/B Ratio: 1.205 

Cartesian coordinates:

C 3.7796 -2.7043 -0.4310 C -2.3634 3.6472 0.1132 H 5.8716 -0.0307 -0.2098

C 4.9843 -1.9775 -0.3878 C -2.3952 2.2724 0.0689 H 1.6519 -2.6607 -0.3105

C 4.9459 -0.6176 -0.2219 C -0.0277 -0.6140 0.3425 H 4.6405 2.0221 -0.0168

C 2.5755 -2.0678 -0.2653 C -1.2254 0.0515 0.0600 H 2.4894 3.2405 0.0081

C 2.4954 -0.6683 -0.0437 C -1.2679 -2.6007 1.0089 H 0.9984 4.1214 0.1233

C 3.7069 0.0546 -0.0773 C -0.0951 -1.9231 0.9133 H -1.1100 5.4133 0.1462

C 3.6888 1.4784 -0.0130 C -2.4464 -2.0591 0.4161 H -3.2959 4.2197 0.1524

C 2.5044 2.1406 0.0130 C -2.4217 -0.7469 -0.0993 H -3.3720 1.7701 0.0857

C 1.2495 0.0447 0.1362 C -3.5588 -0.3133 -0.8262 H -1.3200 -3.5782 1.5013

C 1.2628 1.4367 0.0654 C -4.6724 -1.1063 -0.9542 H 0.8266 -2.3709 1.3093

C -1.2118 1.5011 0.0191 C -4.7144 -2.3805 -0.3587 H -3.5438 0.6735 -1.3089

C 0.0212 2.1815 0.0629 C -3.6135 -2.8529 0.3096 H -5.5365 -0.7534 -1.5269

C 0.0335 3.5937 0.1016 H 3.8118 -3.7853 -0.6027 H -5.6195 -2.9897 -0.4474

C -1.1344 4.3193 0.1186 H 5.9383 -2.5021 -0.5008 H -3.6171 -3.8537 0.7564

578
 
Table 3.281: Table of thermodynamic data as a function of temperature for Dibenzo[c,p]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.764 474.221 474.221 ∞

100 110.062 350.957 780.213 −42.926 500.805 548.766 −286.640 

200 214.550 457.529 592.302 −26.955 486.748 602.328 −157.309 

250 275.603 511.908 570.760 −14.713 480.126 631.989 −132.044 

298.15 335.416 565.575 565.575 0.000 474.221 661.788 −115.940 

300 337.690 567.657 565.581 0.623 474.003 662.951 −115.428 

350 397.563 624.252 569.914 19.018 468.561 694.885 −103.704 

400 453.159 681.024 580.256 40.307 463.842 727.538 −95.005 

450 503.544 737.360 594.589 64.247 459.766 760.750 −88.304 

500 548.583 792.791 611.647 90.572 456.247 794.405 −82.989 

600 624.110 899.759 650.831 149.357 450.571 862.600 −75.094 

700 683.877 1000.629 693.672 214.869 446.482 931.622 −69.517 

800 731.881 1095.194 738.017 285.741 443.784 1001.117 −65.365 

900 771.081 1183.735 782.676 360.953 442.294 1070.871 −62.150 

1000 803.537 1266.708 826.975 439.733 441.844 1140.746 −59.585 

1100 830.699 1344.605 870.528 521.484 442.239 1210.632 −57.487 

1200 853.625 1417.896 913.119 605.732 443.337 1280.433 −55.735 

1300 873.112 1487.012 954.631 692.095 444.958 1350.132 −54.248 

1400 889.775 1552.342 995.013 780.261 446.971 1419.693 −52.968 

1500 904.104 1614.231 1034.250 869.972 449.295 1489.102 −51.854 

1600 916.490 1672.986 1072.350 961.017 451.801 1558.339 −50.874 

1700 927.248 1728.878 1109.339 1053.216 454.417 1627.393 −50.003 

1800 936.637 1782.150 1145.249 1146.421 457.067 1696.353 −49.226 

1900 944.868 1833.016 1180.119 1240.505 459.721 1765.116 −48.525 

2000 952.114 1881.670 1213.989 1335.362 462.324 1833.764 −47.892 

2100 958.520 1928.282 1246.901 1430.900 464.800 1902.271 −47.315 

2200 964.207 1973.006 1278.896 1527.042 467.148 1970.667 −46.789 

2300 969.272 2015.981 1310.015 1623.720 469.361 2038.957 −46.305 

2400 973.802 2057.330 1340.297 1720.878 471.371 2107.110 −45.859 

2500 977.865 2097.166 1369.780 1818.465 473.188 2175.292 −45.449 

2600 981.523 2135.592 1398.500 1916.438 474.776 2243.292 −45.067 

2700 984.826 2172.698 1426.491 2014.758 476.141 2311.305 −44.714 

2800 987.817 2208.568 1453.785 2113.393 477.255 2379.294 −44.385 

2900 990.533 2243.280 1480.414 2212.312 478.091 2447.196 −44.078 

3000 993.006 2276.903 1506.406 2311.491 478.690 2515.098 −43.791 

3100 995.264 2309.501 1531.789 2410.906 478.977 2582.913 −43.521 

3200 997.331 2341.132 1556.589 2510.538 478.992 2650.792 −43.269 

3300 999.226 2371.851 1580.831 2610.367 478.718 2718.713 −43.033 

3400 1000.969 2401.708 1604.538 2710.378 478.126 2786.565 −42.809 

3500 1002.574 2430.747 1627.731 2810.556 477.223 2854.420 −42.599 

3600 1004.056 2459.011 1650.431 2910.889 476.027 2922.389 −42.402 

3700 1005.427 2486.540 1672.658 3011.364 474.510 2990.414 −42.216 

3800 1006.697 2513.370 1694.431 3111.971 472.645 3058.423 −42.040 

3900 1007.877 2539.535 1715.766 3212.700 470.473 3126.439 −41.873 

4000 1008.973 2565.066 1736.680 3313.543 467.976 3194.647 −41.717 

4100 1009.994 2589.993 1757.190 3414.492 465.121 3262.849 −41.568 

4200 1010.947 2614.343 1777.310 3515.540 461.934 3331.118 −41.428 

4300 1011.837 2638.142 1797.053 3616.680 458.402 3399.380 −41.293 

4400 1012.669 2661.413 1816.435 3717.905 454.534 3467.816 −41.167 

4500 1013.449 2684.179 1835.466 3819.212 450.342 3536.400 −41.049 

4600 1014.181 2706.462 1854.159 3920.594 445.778 3605.086 −40.936 

4700 1014.869 2728.281 1872.526 4022.047 440.855 3673.766 −40.828 

4800 1015.515 2749.654 1890.578 4123.566 435.619 3742.655 −40.728 

4900 1016.124 2770.600 1908.324 4225.148 429.997 3811.528 −40.631 

5000 1016.697 2791.134 1925.776 4326.790 424.080 3880.701 −40.541 

579
 
3.282. Anthra[1,2-a]anthracene
 

Other names: Naphtho[2,3-a]tetraphene 

Anthraceno-1'

,2',1,2-anthracene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 195-00-6 

Point Group: C2 

Length: 14.79 Å 

Width: 11.31 Å 

Breadth: 4.984 Å 

L/B Ratio: 1.308 

Cartesian coordinates:

C 4.0885 3.1852 -0.5273 C -1.1955 -3.5715 -0.2762 H 5.9901 0.5410 0.5232

C 5.2295 2.4428 -0.1126 C -2.3689 -2.9368 -0.4929 H 1.9824 3.1555 -0.9238

C 5.1178 1.1234 0.2059 C -1.2872 -0.7573 -0.0206 H 4.5904 -1.4879 0.6749

C 2.8657 2.5906 -0.6048 C -2.4592 -1.5125 -0.3287 H 0.5969 1.1854 -0.6492

C 2.7101 1.2087 -0.2678 C -3.7053 -0.8964 -0.4086 H 3.2757 -3.4922 0.7585

C 3.8492 0.4678 0.1295 C -1.4566 0.5834 0.3201 H 1.1264 -4.6642 0.3339

C 3.7053 -0.8964 0.4086 C -2.7100 1.2087 0.2678 H -1.1264 -4.6642 -0.3339

C 1.4566 0.5835 -0.3201 C -3.8492 0.4678 -0.1295 H -3.2757 -3.4922 -0.7585

C 1.2872 -0.7573 0.0206 C -5.1178 1.1234 -0.2059 H -4.5904 -1.4880 -0.6749

C 2.4592 -1.5125 0.3287 C -5.2295 2.4428 0.1126 H -0.5970 1.1855 0.6493

C 2.3688 -2.9368 0.4929 C -4.0885 3.1852 0.5273 H -5.9900 0.5410 -0.5233

C 1.1955 -3.5715 0.2763 C -2.8657 2.5906 0.6048 H -6.1970 2.9524 0.0564

C -0.0000 -1.4361 0.0000 H 4.2134 4.2426 -0.7822 H -4.2135 4.2426 0.7822

C -0.0000 -2.8271 0.0000 H 6.1970 2.9523 -0.0565 H -1.9824 3.1555 0.9238

580
 
Table 3.282: Table of thermodynamic data as a function of temperature for Anthra[1,2-a]anthracene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.674 458.198 458.198 ∞

100 108.910 346.924 775.399 −42.848 484.860 533.225 −278.522 

200 214.245 452.896 587.685 −26.958 470.722 587.228 −153.365 

250 275.681 507.253 566.136 −14.721 464.095 617.123 −128.938 

298.15 335.635 560.948 560.948 0.000 458.198 647.145 −113.375 

300 337.911 563.031 560.954 0.623 457.981 648.316 −112.880 

350 397.760 619.660 565.290 19.030 452.549 680.480 −101.554 

400 453.261 676.452 575.637 40.326 447.838 713.363 −93.154 

450 503.542 732.794 589.976 64.268 443.764 746.803 −86.685 

500 548.498 788.220 607.038 90.591 440.243 780.687 −81.556 

600 623.950 895.164 646.227 149.363 434.554 849.340 −73.940 

700 683.735 996.010 689.068 214.859 430.449 918.822 −68.562 

800 731.802 1090.560 733.409 285.720 427.740 988.780 −64.559 

900 771.076 1179.096 778.065 360.928 426.245 1058.998 −61.461 

1000 803.598 1262.072 822.361 439.711 425.799 1129.336 −58.989 

1100 830.815 1339.977 865.913 521.471 426.203 1199.686 −56.967 

1200 853.781 1413.280 908.503 605.733 427.314 1269.949 −55.278 

1300 873.294 1482.410 950.016 692.112 428.952 1340.108 −53.845 

1400 889.974 1547.755 990.400 780.297 430.985 1410.130 −52.612 

1500 904.313 1609.658 1029.638 870.029 433.329 1479.996 −51.537 

1600 916.702 1668.426 1067.742 961.095 435.856 1549.690 −50.591 

1700 927.460 1724.331 1104.734 1053.315 438.493 1619.199 −49.751 

1800 936.845 1777.615 1140.647 1146.541 441.165 1688.614 −49.001 

1900 945.071 1828.492 1175.521 1240.646 443.839 1757.829 −48.325 

2000 952.311 1877.156 1209.395 1335.522 446.462 1826.930 −47.714 

2100 958.710 1923.778 1242.311 1431.080 448.957 1895.888 −47.157 

2200 964.388 1968.510 1274.310 1527.240 451.324 1964.734 −46.648 

2300 969.446 2011.493 1305.433 1623.937 453.554 2033.473 −46.181 

2400 973.968 2052.849 1335.720 1721.112 455.581 2102.074 −45.750 

2500 978.024 2092.692 1365.207 1818.715 457.414 2170.703 −45.353 

2600 981.674 2131.124 1393.930 1916.703 459.019 2239.151 −44.984 

2700 984.970 2168.235 1421.925 2015.038 460.397 2307.610 −44.642 

2800 987.954 2204.111 1449.223 2113.687 461.526 2376.046 −44.325 

2900 990.664 2238.828 1475.855 2212.620 462.375 2444.393 −44.027 

3000 993.131 2272.455 1501.851 2311.811 462.987 2512.740 −43.750 

3100 995.383 2305.057 1527.238 2411.239 463.286 2580.999 −43.489 

3200 997.444 2336.692 1552.041 2510.881 463.313 2649.323 −43.245 

3300 999.334 2367.414 1576.286 2610.722 463.049 2717.688 −43.017 

3400 1001.072 2397.274 1599.996 2710.743 462.469 2785.983 −42.801 

3500 1002.673 2426.316 1623.192 2810.932 461.575 2854.282 −42.597 

3600 1004.151 2454.583 1645.896 2911.274 460.389 2922.693 −42.406 

3700 1005.517 2482.114 1668.126 3011.758 458.882 2991.161 −42.227 

3800 1006.784 2508.947 1689.901 3112.374 457.026 3059.612 −42.056 

3900 1007.959 2535.114 1711.239 3213.112 454.861 3128.070 −41.895 

4000 1009.052 2560.647 1732.156 3313.963 452.373 3196.720 −41.744 

4100 1010.070 2585.576 1752.669 3414.920 449.525 3265.365 −41.600 

4200 1011.020 2609.928 1772.791 3515.975 446.346 3334.075 −41.464 

4300 1011.907 2633.728 1792.537 3617.122 442.821 3402.778 −41.335 

4400 1012.737 2657.001 1811.920 3718.354 438.960 3471.656 −41.213 

4500 1013.514 2679.769 1830.954 3819.667 434.775 3540.681 −41.098 

4600 1014.243 2702.053 1849.649 3921.055 430.217 3609.808 −40.990 

4700 1014.929 2723.873 1868.018 4022.514 425.300 3678.929 −40.886 

4800 1015.573 2745.247 1886.072 4124.040 420.069 3748.259 −40.789 

4900 1016.179 2766.194 1903.821 4225.628 414.453 3817.573 −40.695 

5000 1016.751 2786.729 1921.274 4327.275 408.542 3887.186 −40.608 

581
 
3.283. Naphtho[2,1-c]chrysene
 

Other names: Benzo[c]pentahelicene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-44-0 

Point Group: C1 

Length: 14.04 Å 

Width: 10.68 Å 

Breadth: 5.887 Å 

L/B Ratio: 1.315 

Cartesian coordinates:

C -2.7564 -3.6304 0.7456 C 0.6690 3.0904 0.6831 H -0.1693 -1.2549 -1.2926

C -3.6605 -2.8559 0.0611 C 1.8295 2.3806 0.7055 H -0.8724 -3.6671 1.8129

C -1.2703 -1.7410 0.9577 C 0.6723 0.4167 -0.1735 H -5.3341 -1.1168 -1.1020

C -1.5644 -3.0567 1.2232 C 1.8629 1.0435 0.2151 H -5.0184 1.3525 -1.1617

C -2.1528 -0.9340 0.1989 C 1.9435 -1.4498 -1.0871 H -3.7564 3.3006 -0.5446

C -3.3897 -1.4898 -0.1857 C 0.7554 -0.8249 -0.8858 H -1.6556 4.3420 0.2998

C -4.4022 -0.6548 -0.7570 C 3.1583 -0.8901 -0.5801 H 0.6502 4.1472 0.9732

C -4.2222 0.6885 -0.8058 C 3.1240 0.3601 0.0619 H 2.7717 2.8330 1.0504

C -1.8827 0.4593 -0.0824 C 4.3351 0.9170 0.5367 H 1.9948 -2.3917 -1.6453

C -2.9768 1.2719 -0.4083 C 5.5226 0.2440 0.3839 H -0.3453 -1.2977 1.3495

C -2.8760 2.6906 -0.3125 C 5.5511 -1.0100 -0.2550 H 4.3013 1.9003 1.0299

C -1.7204 3.2627 0.1212 C 4.3901 -1.5683 -0.7317 H 6.4560 0.6777 0.7572

C -0.5874 1.0849 0.0320 H -2.9634 -4.6877 0.9401 H 6.5061 -1.5331 -0.3685

C -0.5502 2.4660 0.2904 H -4.6088 -3.2813 -0.2867 H 4.4028 -2.5427 -1.2332

582
 
Table 3.283: Table of thermodynamic data as a function of temperature for Naphtho[2,1-c]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.482 460.832 460.832 ∞

100 108.559 348.032 775.609 −42.758 487.584 535.838 −279.887 

200 213.778 453.716 588.267 −26.910 473.404 589.746 −154.023 

250 275.189 507.965 566.755 −14.697 466.753 619.603 −129.456 

298.15 335.160 561.574 561.574 0.000 460.832 649.593 −113.804 

300 337.437 563.654 561.580 0.622 460.614 650.763 −113.306 

350 397.350 620.215 565.910 19.007 455.161 682.898 −101.915 

400 452.933 676.957 576.247 40.284 450.431 715.754 −93.466 

450 503.292 733.266 590.571 64.212 446.343 749.169 −86.960 

500 548.313 788.669 607.620 90.524 442.811 783.030 −81.801 

600 623.843 895.587 646.784 149.282 437.108 851.640 −74.140 

700 683.653 996.418 689.605 214.770 432.994 921.081 −68.730 

800 731.718 1090.957 733.930 285.622 430.276 990.998 −64.704 

900 770.978 1179.483 778.571 360.821 428.773 1061.177 −61.588 

1000 803.486 1262.448 822.855 439.593 428.315 1131.477 −59.101 

1100 830.691 1340.342 866.395 521.341 428.708 1201.790 −57.067 

1200 853.649 1413.634 908.975 605.590 429.806 1272.017 −55.368 

1300 873.158 1482.753 950.479 691.956 431.431 1342.142 −53.927 

1400 889.838 1548.087 990.853 780.128 433.450 1412.129 −52.686 

1500 904.177 1609.981 1030.084 869.846 435.780 1481.963 −51.605 

1600 916.569 1668.740 1068.179 960.898 438.294 1551.625 −50.654 

1700 927.331 1724.637 1105.164 1053.106 440.918 1621.103 −49.809 

1800 936.722 1777.914 1141.070 1146.319 443.577 1690.487 −49.056 

1900 944.952 1828.785 1175.937 1240.411 446.240 1759.673 −48.376 

2000 952.198 1877.443 1209.805 1335.276 448.851 1828.744 −47.761 

2100 958.603 1924.059 1242.715 1430.823 451.335 1897.674 −47.201 

2200 964.286 1968.787 1274.708 1526.973 453.691 1966.492 −46.690 

2300 969.349 2011.765 1305.826 1623.660 455.912 2035.204 −46.220 

2400 973.876 2053.118 1336.107 1720.825 457.929 2103.778 −45.787 

2500 977.937 2092.957 1365.589 1818.419 459.753 2172.381 −45.388 

2600 981.592 2131.385 1394.308 1916.399 461.349 2240.802 −45.017 

2700 984.892 2168.493 1422.299 2014.726 462.720 2309.235 −44.674 

2800 987.880 2204.366 1449.593 2113.367 463.841 2377.645 −44.355 

2900 990.593 2239.081 1476.221 2212.293 464.683 2445.967 −44.056 

3000 993.064 2272.705 1502.213 2311.477 465.287 2514.289 −43.777 

3100 995.319 2305.305 1527.596 2410.898 465.580 2582.523 −43.514 

3200 997.383 2336.938 1552.396 2510.535 465.601 2650.822 −43.269 

3300 999.277 2367.659 1576.638 2610.369 465.331 2719.162 −43.040 

3400 1001.017 2397.517 1600.344 2710.385 464.745 2787.433 −42.823 

3500 1002.621 2426.557 1623.538 2810.568 463.846 2855.708 −42.618 

3600 1004.101 2454.823 1646.238 2910.905 462.655 2924.095 −42.427 

3700 1005.470 2482.353 1668.465 3011.384 461.143 2992.539 −42.246 

3800 1006.738 2509.184 1690.238 3111.996 459.282 3060.967 −42.075 

3900 1007.915 2535.350 1711.573 3212.729 457.113 3129.401 −41.913 

4000 1009.010 2560.882 1732.488 3313.576 454.620 3198.027 −41.761 

4100 1010.030 2585.810 1752.998 3414.529 451.769 3266.648 −41.617 

4200 1010.981 2610.161 1773.118 3515.580 448.586 3335.335 −41.480 

4300 1011.870 2633.960 1792.862 3616.723 445.057 3404.015 −41.350 

4400 1012.701 2657.232 1812.243 3717.952 441.192 3472.870 −41.227 

4500 1013.480 2679.999 1831.275 3819.261 437.003 3541.871 −41.112 

4600 1014.211 2702.283 1849.968 3920.646 432.442 3610.975 −41.003 

4700 1014.897 2724.102 1868.335 4022.102 427.522 3680.073 −40.899 

4800 1015.542 2745.476 1886.387 4123.624 422.288 3749.381 −40.801 

4900 1016.150 2766.422 1904.134 4225.209 416.669 3818.672 −40.707 

5000 1016.723 2786.957 1921.586 4326.853 410.755 3888.262 −40.620 

583
 
3.284. Benzo[a]naphth[2,1-j]anthracene
 

Other names: Dibenzo[a,m]tetraphene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-41-7 

Point Group: C1 

Length: 14.35 Å 

Width: 10.91 Å 

Breadth: 5.042 Å 

L/B Ratio: 1.315 

Cartesian coordinates:

C -1.7489 -1.8270 0.6822 C 1.0832 2.7273 0.2771 H 1.5510 -2.2327 -0.4382

C -2.5087 -0.7588 0.1412 C 2.1093 1.7900 0.2095 H 3.4212 -3.8690 -0.6474

C -3.8530 -1.0335 -0.1936 C 1.7863 0.4279 -0.0038 H 5.5354 1.5819 0.3026

C -4.3597 -2.3537 -0.1103 C 0.4490 0.0465 -0.0877 H 3.7059 3.2490 0.5010

C -3.5738 -3.3733 0.3618 C 3.4897 2.1890 0.3243 H 1.3260 3.7902 0.4027

C -2.2619 -3.0958 0.7877 C 4.4846 1.2821 0.2158 H 0.2384 -1.0205 -0.2808

C -4.7337 0.0257 -0.5684 C 4.1952 -0.1102 -0.0185 H -0.9886 4.3912 0.2336

C -4.3005 1.3112 -0.5284 C 2.8615 -0.5403 -0.1287 H -3.3421 3.7510 -0.2433

C -2.9379 1.6087 -0.2220 C 5.2413 -1.0456 -0.1375 H -4.9823 2.1407 -0.7496

C -2.0057 0.5894 -0.0079 C 4.9624 -2.3775 -0.3613 H -5.7648 -0.2168 -0.8500

C -2.5607 2.9900 -0.1331 C 3.6334 -2.8096 -0.4703 H -5.3943 -2.5446 -0.4182

C -1.2780 3.3411 0.1120 C 2.5990 -1.9054 -0.3550 H -3.9603 -4.3953 0.4279

C -0.2565 2.3354 0.1679 H 5.7766 -3.1035 -0.4552 H -1.6541 -3.9021 1.2117

C -0.6018 0.9631 0.0479 H 6.2791 -0.7037 -0.0517 H -0.7290 -1.6389 1.0451

584
 
Table 3.284: Table of thermodynamic data as a function of temperature for Benzo[a]naphth[2,1­

j]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.680 438.780 438.780 ∞

100 109.343 352.824 781.026 −42.820 465.470 513.245 −268.086 

200 214.066 458.888 593.492 −26.921 451.342 566.650 −147.991 

250 275.285 513.180 571.974 −14.698 444.700 596.246 −124.576 

298.15 335.112 566.794 566.794 0.000 438.780 625.985 −109.668 

300 337.385 568.874 566.800 0.622 438.562 627.145 −109.193 

350 397.186 625.418 571.129 19.001 433.103 659.019 −98.351 

400 452.693 682.133 581.461 40.268 428.363 691.616 −90.314 

450 503.005 738.410 595.780 64.183 424.262 724.774 −84.128 

500 548.001 793.781 612.821 90.480 420.714 758.378 −79.226 

600 623.528 900.641 651.965 149.206 414.980 826.480 −71.950 

700 683.368 1001.426 694.764 214.663 410.836 895.418 −66.816 

800 731.473 1095.930 739.068 285.489 408.092 964.836 −62.996 

900 770.773 1184.429 783.689 360.665 406.566 1034.518 −60.041 

1000 803.317 1267.374 827.955 439.419 406.090 1104.325 −57.683 

1100 830.551 1345.253 871.479 521.152 406.467 1174.146 −55.754 

1200 853.534 1418.534 914.044 605.388 407.553 1243.883 −54.144 

1300 873.063 1487.645 955.534 691.744 409.166 1313.518 −52.777 

1400 889.759 1552.973 995.897 779.907 411.177 1383.017 −51.600 

1500 904.111 1614.861 1035.116 869.618 413.500 1452.362 −50.575 

1600 916.514 1673.617 1073.202 960.664 416.008 1521.536 −49.672 

1700 927.284 1729.511 1110.178 1052.866 418.627 1590.527 −48.870 

1800 936.682 1782.785 1146.077 1146.075 421.281 1659.424 −48.154 

1900 944.918 1833.654 1180.936 1240.164 423.940 1728.122 −47.508 

2000 952.168 1882.310 1214.798 1335.026 426.548 1796.707 −46.924 

2100 958.577 1928.925 1247.702 1430.570 429.030 1865.150 −46.392 

2200 964.264 1973.652 1279.690 1526.717 431.383 1933.482 −45.906 

2300 969.329 2016.629 1310.802 1623.402 433.602 2001.707 −45.459 

2400 973.858 2057.981 1341.079 1720.565 435.617 2069.795 −45.047 

2500 977.921 2097.820 1370.556 1818.158 437.440 2137.911 −44.668 

2600 981.578 2136.247 1399.271 1916.136 439.034 2205.846 −44.315 

2700 984.879 2173.355 1427.258 2014.461 440.404 2273.793 −43.988 

2800 987.868 2209.227 1454.548 2113.101 441.523 2341.717 −43.684 

2900 990.583 2243.941 1481.174 2212.026 442.364 2409.553 −43.400 

3000 993.054 2277.566 1507.163 2311.210 442.968 2477.389 −43.134 

3100 995.311 2310.165 1532.543 2410.630 443.260 2545.137 −42.884 

3200 997.376 2341.798 1557.340 2510.265 443.280 2612.950 −42.651 

3300 999.269 2372.518 1581.579 2610.099 443.009 2680.804 −42.433 

3400 1001.010 2402.376 1605.283 2710.114 442.422 2748.589 −42.226 

3500 1002.614 2431.416 1628.474 2810.296 441.523 2816.378 −42.031 

3600 1004.095 2459.682 1651.172 2910.633 440.331 2884.279 −41.849 

3700 1005.464 2487.212 1673.398 3011.112 438.818 2952.237 −41.677 

3800 1006.733 2514.043 1695.168 3111.722 436.957 3020.179 −41.514 

3900 1007.911 2540.208 1716.502 3212.455 434.788 3088.127 −41.360 

4000 1009.006 2565.741 1737.415 3313.302 432.294 3156.268 −41.216 

4100 1010.026 2590.668 1757.923 3414.254 429.442 3224.403 −41.079 

4200 1010.977 2615.019 1778.042 3515.305 426.259 3292.604 −40.949 

4300 1011.866 2638.818 1797.784 3616.447 422.730 3360.798 −40.825 

4400 1012.698 2662.090 1817.164 3717.676 418.864 3429.168 −40.709 

4500 1013.477 2684.857 1836.194 3818.985 414.676 3497.683 −40.599 

4600 1014.208 2707.140 1854.886 3920.370 410.114 3566.301 −40.496 

4700 1014.894 2728.960 1873.252 4021.825 405.194 3634.913 −40.397 

4800 1015.540 2750.333 1891.303 4123.347 399.960 3703.735 −40.304 

4900 1016.148 2771.279 1909.048 4224.932 394.340 3772.540 −40.215 

5000 1016.721 2791.814 1926.499 4326.576 388.426 3841.645 −40.133 

585
 
3.285. Dibenzo[c,g]chrysene
 

Other names: Benzo[f]pentahelicene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 53156-66-4 

Point Group: C1 

Length: 13.74 Å 

Width: 10.24 Å 

Breadth: 6.324 Å 

L/B Ratio: 1.341 

Cartesian coordinates:

C -4.1587 0.7351 -0.5597 C 1.2410 -0.8246 0.1669 H 1.1323 1.4684 -1.3251

C -2.8507 0.3692 -0.1922 C 2.3465 -0.0033 -0.2870 H -3.2945 2.9908 0.1669

C -2.5013 -0.9895 -0.1454 C 2.1537 1.1648 -1.0613 H 0.7283 -4.1511 0.8433

C -3.4830 -1.9581 -0.4289 C 1.5289 -2.1587 0.5021 H -1.6115 -3.4831 0.2855

C -4.7633 -1.5835 -0.7814 C 0.4845 -3.1114 0.5972 H 4.9462 -2.0124 0.7413

C -5.1016 -0.2273 -0.8565 C -0.8022 -2.7384 0.3274 H 3.0554 -3.5914 1.1056

C -1.1291 -1.3721 0.1396 C 3.6683 -0.4356 -0.0615 H 1.3321 1.6030 1.3512

C -0.1274 -0.3979 0.2238 C 3.9123 -1.7221 0.5228 H 3.0569 2.8124 -2.0969

C -0.5432 0.9785 0.4592 C 2.8817 -2.5740 0.7365 H 5.3775 2.1434 -1.5101

C -1.8719 1.3642 0.2052 C 3.2235 1.9117 -1.4969 H 5.7769 0.0309 -0.2578

C 0.3200 1.9153 1.0624 C 4.5366 1.5249 -1.1805 H -3.2092 -3.0224 -0.3681

C -0.0893 3.2114 1.3015 C 4.7563 0.3619 -0.4815 H -5.5173 -2.3451 -1.0054

C -1.3809 3.6172 0.9482 H -1.6921 4.6537 1.1121 H -6.1162 0.0653 -1.1454

C -2.2629 2.6995 0.4179 H 0.5962 3.9256 1.7694 H -4.4155 1.8050 -0.5934

586
 
Table 3.285: Table of thermodynamic data as a function of temperature for Dibenzo[c,g]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.645 464.932 464.932 ∞

100 109.817 348.139 776.744 −42.860 491.582 539.824 −281.970 

200 214.239 454.516 589.105 −26.918 477.496 593.679 −155.050 

250 275.229 508.819 567.593 −14.693 470.857 623.493 −130.269 

298.15 334.974 562.414 562.414 0.000 464.932 653.442 −114.478 

300 337.246 564.493 562.420 0.622 464.714 654.610 −113.975 

350 397.063 621.016 566.748 18.994 459.248 686.704 −102.483 

400 452.627 677.718 577.077 40.257 454.503 719.522 −93.958 

450 503.001 733.991 591.392 64.170 450.400 752.900 −87.393 

500 548.046 789.365 608.429 90.468 446.854 786.725 −82.187 

600 623.621 896.238 647.571 149.201 441.127 855.268 −74.456 

700 683.457 997.038 690.370 214.668 436.992 924.645 −68.996 

800 731.532 1091.552 734.675 285.501 434.255 994.502 −64.933 

900 770.795 1180.056 779.298 360.681 432.733 1064.622 −61.788 

1000 803.306 1263.002 823.566 439.436 432.258 1134.866 −59.278 

1100 830.513 1340.878 867.091 521.166 432.632 1205.124 −57.225 

1200 853.475 1414.154 909.657 605.397 433.713 1275.299 −55.511 

1300 872.989 1483.260 951.148 691.746 435.320 1345.372 −54.057 

1400 889.676 1548.582 991.510 779.901 437.323 1415.310 −52.805 

1500 904.023 1610.465 1030.729 869.604 439.638 1485.094 −51.715 

1600 916.422 1669.215 1068.814 960.641 442.137 1554.709 −50.755 

1700 927.192 1725.103 1105.789 1052.834 444.746 1624.140 −49.903 

1800 936.590 1778.372 1141.687 1146.033 447.391 1693.478 −49.142 

1900 944.828 1829.236 1176.545 1240.113 450.041 1762.618 −48.457 

2000 952.081 1877.888 1210.405 1334.966 452.640 1831.645 −47.837 

2100 958.492 1924.498 1243.307 1430.501 455.113 1900.530 −47.272 

2200 964.183 1969.221 1275.294 1526.641 457.459 1969.305 −46.756 

2300 969.252 2012.195 1306.405 1623.317 459.669 2037.973 −46.283 

2400 973.784 2053.543 1336.680 1720.473 461.677 2106.504 −45.846 

2500 977.850 2093.379 1366.156 1818.059 463.493 2175.065 −45.445 

2600 981.510 2131.804 1394.869 1916.030 465.080 2243.444 −45.070 

2700 984.814 2168.909 1422.854 2014.349 466.443 2311.835 −44.724 

2800 987.806 2204.780 1450.143 2112.982 467.556 2380.204 −44.402 

2900 990.524 2239.491 1476.767 2211.901 468.391 2448.484 −44.101 

3000 992.998 2273.114 1502.754 2311.079 468.989 2516.766 −43.820 

3100 995.257 2305.711 1528.133 2410.493 469.275 2584.959 −43.555 

3200 997.324 2337.343 1552.929 2510.124 469.290 2653.217 −43.308 

3300 999.221 2368.061 1577.167 2609.953 469.015 2721.517 −43.077 

3400 1000.964 2397.917 1600.869 2709.963 468.423 2789.748 −42.858 

3500 1002.570 2426.956 1624.059 2810.141 467.519 2857.983 −42.652 

3600 1004.052 2455.221 1646.756 2910.473 466.323 2926.330 −42.459 

3700 1005.423 2482.750 1668.980 3010.947 464.805 2994.734 −42.277 

3800 1006.694 2509.580 1690.749 3111.554 462.940 3063.122 −42.105 

3900 1007.873 2535.744 1712.082 3212.283 460.767 3131.517 −41.941 

4000 1008.970 2561.275 1732.994 3313.126 458.270 3200.104 −41.788 

4100 1009.992 2586.202 1753.501 3414.075 455.415 3268.686 −41.643 

4200 1010.944 2610.552 1773.618 3515.122 452.228 3337.333 −41.505 

4300 1011.835 2634.351 1793.360 3616.261 448.695 3405.974 −41.374 

4400 1012.667 2657.622 1812.739 3717.487 444.827 3474.790 −41.250 

4500 1013.448 2680.388 1831.768 3818.793 440.635 3543.753 −41.134 

4600 1014.179 2702.671 1850.459 3920.175 436.071 3612.818 −41.024 

4700 1014.867 2724.489 1868.824 4021.628 431.148 3681.877 −40.919 

4800 1015.514 2745.863 1886.874 4123.147 425.911 3751.146 −40.820 

4900 1016.122 2766.808 1904.619 4224.729 420.289 3820.398 −40.725 

5000 1016.696 2787.342 1922.068 4326.370 414.372 3889.950 −40.637 

587
 
3.286. Benzo[h]pentaphene
 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 214-91-5 

Point Group: C2v 

Length: 15.89 Å 

Width: 11.65 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.364 

Cartesian coordinates:

C 4.9405 -2.8170 0.0000 C -2.8495 -1.5997 0.0000 H 5.5124 0.5538 0.0000

C 5.6478 -1.5888 0.0000 C -3.5505 -0.3757 0.0000 H 3.0193 -3.7752 0.0000

C 4.9734 -0.4002 0.0000 C -4.9743 -0.3882 0.0000 H 3.3775 1.7805 0.0000

C 3.5739 -2.8302 0.0000 C -5.6516 -1.5751 0.0000 H 0.8869 -2.5443 0.0000

C 2.8456 -1.6066 0.0000 C -4.9473 -2.8050 0.0000 H -3.3732 1.7886 0.0000

C 3.5496 -0.3843 0.0000 C -3.5808 -2.8215 0.0000 H -0.8930 -2.5421 0.0000

C 2.8242 0.8275 0.0000 C -0.6998 2.1008 0.0000 H -5.5111 0.5671 0.0000

C 1.4335 -1.5874 0.0000 C 0.7049 2.0991 0.0000 H -6.7464 -1.5918 0.0000

C 0.7304 -0.3979 0.0000 C 1.3897 3.3240 0.0000 H -5.5157 -3.7408 0.0000

C 1.4427 0.8382 0.0000 C 0.7026 4.5254 0.0000 H -3.0284 -3.7679 0.0000

C -0.7314 -0.3961 0.0000 C -0.6916 4.5270 0.0000 H 2.4904 3.3188 0.0000

C -1.4407 0.8417 0.0000 C -1.3816 3.3273 0.0000 H 1.2519 5.4723 0.0000

C -2.8222 0.8343 0.0000 H 5.5066 -3.7542 0.0000 H -1.2387 5.4753 0.0000

C -1.4373 -1.5839 0.0000 H 6.7425 -1.6081 0.0000 H -2.4824 3.3248 0.0000

588
 
Table 3.286: Table of thermodynamic data as a function of temperature for Benzo[h]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.082 428.939 428.939 ∞

100 111.807 351.651 782.073 −43.042 455.407 503.298 −262.891 

200 215.029 459.031 593.841 −26.962 441.459 556.738 −145.402 

250 275.656 513.469 572.300 −14.708 434.849 586.323 −122.503 

298.15 335.159 567.117 567.117 0.000 428.939 616.047 −107.927 

300 337.423 569.197 567.123 0.622 428.721 617.206 −107.463 

350 397.048 625.732 571.452 18.998 423.259 649.065 −96.866 

400 452.464 682.422 581.782 40.256 418.509 681.646 −89.012 

450 502.733 738.669 596.096 64.158 414.395 714.790 −82.969 

500 547.713 794.011 613.129 90.441 410.834 748.382 −78.181 

600 623.243 900.819 652.256 149.138 405.071 816.464 −71.078 

700 683.102 1001.561 695.036 214.568 400.899 885.386 −66.067 

800 731.229 1096.031 739.320 285.368 398.129 954.793 −62.340 

900 770.550 1184.502 783.923 360.521 396.580 1024.466 −59.457 

1000 803.114 1267.425 828.172 439.254 396.083 1094.267 −57.157 

1100 830.366 1345.286 871.679 520.967 396.440 1164.084 −55.277 

1200 853.365 1418.551 914.230 605.186 397.508 1233.818 −53.706 

1300 872.909 1487.649 955.707 691.525 399.106 1303.452 −52.372 

1400 889.618 1552.966 996.057 779.673 401.102 1372.951 −51.224 

1500 903.982 1614.845 1035.265 869.371 403.412 1442.297 −50.224 

1600 916.395 1673.593 1073.340 960.404 405.907 1511.474 −49.344 

1700 927.175 1729.480 1110.306 1052.595 408.514 1580.467 −48.561 

1800 936.581 1782.748 1146.196 1145.794 411.158 1649.367 −47.862 

1900 944.825 1833.612 1181.048 1239.873 413.808 1718.070 −47.232 

2000 952.082 1882.264 1214.901 1334.726 416.407 1786.659 −46.662 

2100 958.497 1928.874 1247.798 1430.261 418.880 1855.107 −46.142 

2200 964.190 1973.598 1279.779 1526.401 421.226 1923.444 −45.667 

2300 969.261 2016.572 1310.885 1623.079 423.437 1991.675 −45.231 

2400 973.794 2057.921 1341.156 1720.235 425.446 2059.768 −44.829 

2500 977.861 2097.757 1370.628 1817.822 427.263 2127.891 −44.459 

2600 981.522 2136.182 1399.338 1915.794 428.851 2195.832 −44.114 

2700 984.826 2173.288 1427.319 2014.114 430.215 2263.786 −43.795 

2800 987.819 2209.158 1454.605 2112.749 431.330 2331.716 −43.498 

2900 990.536 2243.870 1481.226 2211.669 432.166 2399.559 −43.220 

3000 993.011 2277.494 1507.211 2310.848 432.765 2467.402 −42.960 

3100 995.270 2310.092 1532.587 2410.264 433.053 2535.158 −42.716 

3200 997.337 2341.723 1557.381 2509.896 433.068 2602.978 −42.488 

3300 999.233 2372.442 1581.616 2609.726 432.794 2670.840 −42.275 

3400 1000.976 2402.299 1605.317 2709.737 432.204 2738.632 −42.073 

3500 1002.581 2431.338 1628.505 2809.916 431.301 2806.429 −41.883 

3600 1004.063 2459.603 1651.200 2910.249 430.106 2874.338 −41.705 

3700 1005.434 2487.132 1673.422 3010.725 428.590 2942.304 −41.537 

3800 1006.705 2513.962 1695.190 3111.333 426.725 3010.254 −41.378 

3900 1007.884 2540.127 1716.521 3212.063 424.554 3078.211 −41.227 

4000 1008.980 2565.659 1737.432 3312.907 422.057 3146.359 −41.086 

4100 1010.001 2590.586 1757.938 3413.856 419.203 3214.503 −40.952 

4200 1010.954 2614.936 1778.054 3514.905 416.017 3282.712 −40.826 

4300 1011.844 2638.735 1797.794 3616.045 412.486 3350.914 −40.705 

4400 1012.676 2662.006 1817.172 3717.272 408.618 3419.292 −40.591 

4500 1013.456 2684.772 1836.199 3818.579 404.427 3487.816 −40.485 

4600 1014.188 2707.055 1854.890 3919.961 399.864 3556.443 −40.384 

4700 1014.875 2728.874 1873.254 4021.415 394.941 3625.063 −40.287 

4800 1015.521 2750.247 1891.303 4122.935 389.706 3693.894 −40.197 

4900 1016.130 2771.193 1909.047 4224.518 384.084 3762.707 −40.110 

5000 1016.704 2791.727 1926.496 4326.160 378.168 3831.821 −40.030 

589
 
3.287. Dibenzo[a,c]naphthacene
 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 216-00-2 

Point Group: C2v 

Length: 16.03 Å 

Width: 11.38 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.409 

Cartesian coordinates:

C -6.4728 0.7107 0.0000 C 2.0925 1.4367 0.0000 H -5.2918 -2.5028 0.0000

C -6.4722 -0.7162 0.0000 C 3.3073 0.7311 0.0000 H -5.2939 2.4982 0.0000

C -5.3022 -1.4069 0.0000 C 4.5144 1.4471 0.0000 H -2.8349 -2.5032 0.0000

C -5.3034 1.4024 0.0000 C 4.5216 2.8306 0.0000 H -2.8370 2.5007 0.0000

C -4.0463 0.7104 0.0000 C 3.3157 3.5315 0.0000 H -0.3766 -2.4986 0.0000

C -4.0457 -0.7139 0.0000 C 2.1173 2.8402 0.0000 H -0.3788 2.4982 0.0000

C -2.8368 -1.4063 0.0000 C 3.3080 -0.7282 0.0000 H 5.4637 0.8899 0.0000

C -2.8380 1.4038 0.0000 C 2.0938 -1.4349 0.0000 H 5.4714 3.3751 0.0000

C -1.6207 0.7093 0.0000 C 2.1199 -2.8384 0.0000 H 3.3185 4.6262 0.0000

C -1.6201 -0.7108 0.0000 C 3.3190 -3.5286 0.0000 H 1.1629 3.3887 0.0000

C -0.3729 -1.3965 0.0000 C 4.5243 -2.8266 0.0000 H 1.1660 -3.3879 0.0000

C -0.3741 1.3961 0.0000 C 4.5158 -1.4431 0.0000 H 3.3229 -4.6234 0.0000

C 0.8209 0.7185 0.0000 H -7.4345 1.2342 0.0000 H 5.4746 -3.3702 0.0000

C 0.8216 -0.7179 0.0000 H -7.4334 -1.2405 0.0000 H 5.4646 -0.8850 0.0000

590
 
Table 3.287: Table of 

Dibenzo[a,c]naphthacene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

111.522 

214.938 

275.619 

S ◦

0.0 

351.837 

459.032 

513.458 

− G◦−H◦(298 K) 

T

∞

781.955 

593.816 

572.279 

H◦(T) − H◦(Tr) 

−50.055 

−43.012 

−26.957 

−14.705 

Δf H◦

441.628 

468.127 

454.154 

447.541 

Δf G◦

441.628 

516.000 

569.433 

599.018 

log Kf

∞

−269.525 

−148.718 

−125.155 

298.15 335.079 567.097 567.097 0.000 441.628 628.742 −110.151 

300 

350 

400 

450 

500 

337.340 

396.888 

452.232 

502.449 

547.395 

569.176 

625.693 

682.357 

738.574 

793.883 

567.103 

571.431 

581.757 

596.064 

613.090 

0.622 

18.992 

40.240 

64.129 

90.397 

441.410 

435.942 

431.183 

427.056 

423.479 

629.902 

661.762 

694.346 

727.494 

761.092 

−109.673 

−98.761 

−90.670 

−84.444 

−79.509 

600 

700 

800 

900 

1000 

622.901 

682.767 

730.914 

770.260 

802.848 

900.630 

1001.320 

1095.746 

1184.182 

1267.076 

652.196 

694.954 

739.216 

783.797 

828.024 

149.060 

214.456 

285.224 

360.347 

439.052 

417.683 

413.477 

410.675 

409.095 

408.570 

829.189 

898.133 

967.566 

1037.270 

1107.104 

−72.186 

−67.018 

−63.174 

−60.200 

−57.828 

1100 

1200 

1300 

1400 

1500 

830.124 

853.145 

872.708 

889.434 

903.815 

1344.912 

1418.157 

1487.238 

1552.541 

1614.408 

871.513 

914.045 

955.505 

995.840 

1035.033 

520.740 

604.935 

691.253 

779.382 

869.062 

408.902 

409.947 

411.524 

413.501 

415.793 

1176.957 

1246.730 

1316.404 

1385.945 

1455.334 

−55.888 

−54.268 

−52.893 

−51.709 

−50.678 

1600 

1700 

1800 

1900 

2000 

916.242 

927.035 

936.452 

944.706 

951.973 

1673.146 

1729.024 

1782.284 

1833.141 

1881.787 

1073.096 

1110.049 

1145.928 

1180.769 

1214.612 

960.080 

1052.256 

1145.441 

1239.508 

1334.350 

418.272 

420.865 

423.496 

426.132 

428.720 

1524.555 

1593.593 

1662.540 

1731.289 

1799.926 

−49.771 

−48.964 

−48.245 

−47.595 

−47.008 

2100 

2200 

2300 

2400 

2500 

958.395 

964.096 

969.173 

973.713 

977.785 

1928.393 

1973.111 

2016.081 

2057.427 

2097.260 

1247.500 

1279.473 

1310.571 

1340.834 

1370.300 

1429.874 

1526.005 

1622.673 

1719.821 

1817.400 

431.183 

433.519 

435.721 

437.722 

439.530 

1868.421 

1936.807 

2005.086 

2073.229 

2141.401 

−46.473 

−45.985 

−45.536 

−45.122 

−44.741 

2600 

2700 

2800 

2900 

3000 

981.451 

984.760 

987.756 

990.478 

992.956 

2135.682 

2172.785 

2208.654 

2243.363 

2276.985 

1399.003 

1426.978 

1454.258 

1480.874 

1506.853 

1915.365 

2013.678 

2112.306 

2211.220 

2310.394 

441.111 

442.469 

443.577 

444.407 

445.000 

2209.393 

2277.396 

2345.377 

2413.271 

2481.165 

−44.386 

−44.058 

−43.753 

−43.467 

−43.200 

3100 

3200 

3300 

3400 

3500 

995.218 

997.287 

999.186 

1000.932 

1002.539 

2309.581 

2341.211 

2371.929 

2401.783 

2430.822 

1532.225 

1557.014 

1581.245 

1604.941 

1628.125 

2409.804 

2509.431 

2609.256 

2709.263 

2809.438 

445.283 

445.293 

445.014 

444.419 

443.512 

2548.971 

2616.843 

2684.756 

2752.600 

2820.448 

−42.949 

−42.715 

−42.495 

−42.288 

−42.092 

3600 

3700 

3800 

3900 

4000 

1004.024 

1005.397 

1006.669 

1007.850 

1008.948 

2459.085 

2486.613 

2513.442 

2539.607 

2565.137 

1650.816 

1673.035 

1694.800 

1716.127 

1737.035 

2909.767 

3010.239 

3110.843 

3211.569 

3312.410 

442.313 

440.793 

438.925 

436.750 

434.250 

2888.409 

2956.426 

3024.428 

3092.437 

3160.638 

−41.909 

−41.736 

−41.573 

−41.418 

−41.273 

4100 

4200 

4300 

4400 

4500 

1009.970 

1010.924 

1011.815 

1012.649 

1013.430 

2590.063 

2614.413 

2638.211 

2661.482 

2684.248 

1757.538 

1777.651 

1797.388 

1816.763 

1835.788 

3413.356 

3514.402 

3615.539 

3716.763 

3818.067 

431.393 

428.204 

424.670 

420.799 

416.606 

3228.833 

3297.095 

3365.350 

3433.780 

3502.356 

−41.135 

−41.005 

−40.880 

−40.763 

−40.653 

4600 

4700 

4800 

4900 

5000 

1014.163 

1014.851 

1015.498 

1016.108 

1016.682 

2706.530 

2728.348 

2749.721 

2770.666 

2791.200 

1854.476 

1872.838 

1890.884 

1908.626 

1926.073 

3919.447 

4020.898 

4122.416 

4223.997 

4325.636 

412.040 

407.115 

401.876 

396.253 

390.335 

3571.035 

3639.708 

3708.591 

3777.458 

3846.624 

−40.550 

−40.450 

−40.357 

−40.267 

−40.185 

591
 
3.288. Naphtho[1,2-b]triphenylene
 

Other names: Dibenzo[f,m]tetraphene 

Tribenz[a,c,h]anthracene 

1,2,3,4,5,6-Tribenzanthracene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 215-26-9 

Point Group: Cs 

Length: 15.68 Å 

Width: 11.14 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.407 

Cartesian coordinates:

C 5.9639 -0.9066 0.0000 C -1.5569 -1.4549 0.0000 H 2.8650 -2.3472 0.0000

C 5.5972 0.4215 0.0000 C -2.9085 -1.0718 0.0000 H 5.2859 -2.9621 0.0000

C 3.6475 -1.5728 0.0000 C -3.9020 -2.0660 0.0000 H 4.6352 2.9273 0.0000

C 4.9828 -1.9101 0.0000 C -3.5653 -3.4060 0.0000 H 2.2389 3.5767 0.0000

C 3.2502 -0.2202 0.0000 C -2.2212 -3.7870 0.0000 H -0.1213 2.9574 0.0000

C 4.2344 0.7834 0.0000 C -1.2320 -2.8224 0.0000 H 1.1141 -1.8757 0.0000

C 3.8442 2.1685 0.0000 C -3.2666 0.3400 0.0000 H -4.9591 -1.7590 0.0000

C 2.5388 2.5224 0.0000 C -2.2613 1.3216 0.0000 H -4.3493 -4.1702 0.0000

C 1.8515 0.1562 0.0000 C -2.6287 2.6783 0.0000 H -1.9546 -4.8488 0.0000

C 1.5033 1.5229 0.0000 C -3.9583 3.0539 0.0000 H -0.1706 -3.1147 0.0000

C 0.1518 1.8897 0.0000 C -4.9578 2.0779 0.0000 H -1.8359 3.4420 0.0000

C 0.8334 -0.8048 0.0000 C -4.6141 0.7397 0.0000 H -4.2306 4.1143 0.0000

C -0.5099 -0.4420 0.0000 H 7.0223 -1.1870 0.0000 H -6.0114 2.3754 0.0000

C -0.8576 0.9311 0.0000 H 6.3601 1.2083 0.0000 H -5.3966 -0.0345 0.0000

592
 
Table 3.288: Table of thermodynamic data as a function of temperature for Naphtho[1,2­

b]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.961 415.744 415.744 ∞

100 111.678 358.902 787.606 −42.870 442.383 489.550 −255.709 

200 214.131 465.883 600.143 −26.852 428.374 542.283 −141.627 

250 274.524 520.095 578.689 −14.648 421.713 571.530 −119.412 

298.15 333.839 573.526 573.526 0.000 415.744 600.940 −105.280 

300 336.098 575.599 573.533 0.620 415.523 602.088 −104.831 

350 395.607 631.920 577.845 18.926 409.992 633.632 −94.562 

400 450.980 688.414 588.137 40.111 405.168 665.909 −86.957 

450 501.259 744.486 602.400 63.939 400.980 698.758 −81.108 

500 546.279 799.675 619.377 90.149 397.346 732.063 −76.477 

600 621.931 906.231 658.384 148.708 391.446 799.591 −69.609 

700 681.919 1006.781 701.048 214.013 387.149 867.982 −64.768 

800 730.161 1101.100 745.223 284.701 384.267 936.875 −61.170 

900 769.583 1189.452 789.727 359.753 382.616 1006.048 −58.388 

1000 802.235 1272.278 833.885 438.393 382.027 1075.359 −56.170 

1100 829.566 1350.058 877.311 520.023 382.300 1144.694 −54.356 

1200 852.634 1423.257 919.787 604.164 383.292 1213.955 −52.841 

1300 872.240 1492.299 961.196 690.434 384.820 1283.121 −51.555 

1400 889.005 1557.568 1001.484 778.518 386.751 1352.157 −50.449 

1500 903.420 1619.407 1040.636 868.157 389.002 1421.046 −49.484 

1600 915.878 1678.120 1078.660 959.137 391.444 1489.768 −48.635 

1700 926.699 1733.977 1115.578 1051.278 394.002 1558.310 −47.880 

1800 936.142 1787.219 1151.424 1144.431 396.600 1626.762 −47.206 

1900 944.419 1838.060 1186.235 1238.468 399.207 1695.018 −46.598 

2000 951.706 1886.692 1220.051 1333.282 401.767 1763.164 −46.048 

2100 958.148 1933.285 1252.913 1428.781 404.204 1831.170 −45.547 

2200 963.865 1977.992 1284.862 1524.887 406.517 1899.066 −45.089 

2300 968.959 2020.952 1315.938 1621.533 408.697 1966.859 −44.668 

2400 973.512 2062.289 1346.180 1718.661 410.676 2034.514 −44.279 

2500 977.598 2102.114 1375.626 1816.220 412.466 2102.201 −43.922 

2600 981.275 2140.529 1404.311 1914.167 414.028 2169.707 −43.589 

2700 984.595 2177.626 1432.269 2012.463 415.369 2237.227 −43.281 

2800 987.602 2213.488 1459.533 2111.075 416.461 2304.724 −42.994 

2900 990.332 2248.193 1486.133 2209.974 417.276 2372.134 −42.726 

3000 992.818 2281.809 1512.098 2309.134 417.855 2439.545 −42.475 

3100 995.088 2314.401 1537.456 2408.531 418.124 2506.869 −42.240 

3200 997.165 2346.027 1562.232 2508.145 418.122 2574.259 −42.020 

3300 999.070 2376.741 1586.451 2607.958 417.831 2641.691 −41.814 

3400 1000.821 2406.593 1610.136 2707.953 417.225 2709.054 −41.619 

3500 1002.435 2435.628 1633.308 2808.117 416.307 2776.421 −41.435 

3600 1003.924 2463.888 1655.989 2908.436 415.098 2843.901 −41.263 

3700 1005.302 2491.414 1678.198 3008.898 413.568 2911.439 −41.101 

3800 1006.579 2518.241 1699.953 3109.493 411.691 2978.961 −40.948 

3900 1007.764 2544.403 1721.271 3210.211 409.507 3046.490 −40.802 

4000 1008.866 2569.931 1742.170 3311.043 406.999 3114.211 −40.667 

4100 1009.892 2594.855 1762.665 3411.982 404.133 3181.927 −40.537 

4200 1010.849 2619.203 1782.770 3513.019 400.937 3249.709 −40.415 

4300 1011.744 2642.999 1802.499 3614.150 397.395 3317.485 −40.299 

4400 1012.580 2666.268 1821.867 3715.366 393.518 3385.437 −40.189 

4500 1013.364 2689.033 1840.885 3816.664 389.317 3453.535 −40.087 

4600 1014.100 2711.314 1859.566 3918.037 384.745 3521.735 −39.990 

4700 1014.790 2733.131 1877.922 4019.482 379.814 3589.930 −39.897 

4800 1015.440 2754.502 1895.962 4120.994 374.570 3658.335 −39.810 

4900 1016.052 2775.446 1913.697 4222.569 368.941 3726.723 −39.727 

5000 1016.628 2795.979 1931.138 4324.203 363.017 3795.412 −39.650 

593
 
3.289. Dibenzo[b,p]chrysene
 

Other names: Dibenzo[c,f]tetraphene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-42-8 

Point Group: C1 

Length: 15.97 Å 

Width: 11.14 Å 

Breadth: 5.055 Å 

L/B Ratio: 1.434 

Cartesian coordinates:

C 5.6274 -1.7297 -0.1137 C -3.1290 -1.8513 0.1546 H 5.2123 1.6259 -0.6272

C 5.9512 -0.3731 -0.3766 C -2.8383 -0.4930 -0.1003 H 4.0728 -3.1511 0.2944

C 4.9717 0.5761 -0.4255 C -3.8904 0.3035 -0.6270 H 2.8300 2.2297 -0.4205

C 4.3316 -2.1057 0.0919 C -5.1536 -0.1980 -0.8038 H 1.6952 -2.5564 0.4280

C 3.2858 -1.1370 0.0449 C -5.4478 -1.5337 -0.4632 H -2.3303 -3.7855 0.7586

C 3.6089 0.2137 -0.2127 C -4.4490 -2.3478 -0.0003 H 0.0256 -3.0084 0.7440

C 2.5777 1.1720 -0.2426 C -1.1462 1.4121 0.1557 H -3.6862 1.3451 -0.9101

C 1.9386 -1.4987 0.2398 C 0.1992 1.8076 0.0238 H -5.9456 0.4353 -1.2171

C 0.9244 -0.5558 0.1862 C 0.5301 3.1737 0.0214 H -6.4682 -1.9106 -0.5859

C 1.2572 0.8101 -0.0347 C -0.4355 4.1410 0.2172 H -4.6517 -3.3964 0.2463

C -0.4780 -0.9412 0.2847 C -1.7559 3.7523 0.4467 H 1.5814 3.4643 -0.1277

C -1.4960 -0.0067 0.1075 C -2.0984 2.4136 0.4186 H -0.1666 5.2020 0.2110

C -2.0842 -2.7438 0.5231 H 6.4348 -2.4685 -0.0793 H -2.5201 4.5093 0.6514

C -0.7962 -2.3078 0.5320 H 6.9996 -0.1020 -0.5390 H -3.1437 2.1349 0.6103

594
 
Table 3.289: Table of thermodynamic data as a function of temperature for Dibenzo[b,p]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.860 450.928 450.928 ∞

100 110.715 352.748 782.482 −42.973 477.465 525.247 −274.355 

200 214.749 459.633 594.433 −26.960 463.450 578.609 −151.114 

250 275.651 514.040 572.890 −14.712 456.834 608.165 −127.066 

298.15 335.347 567.704 567.704 0.000 450.928 637.861 −111.748 

300 337.617 569.786 567.711 0.622 450.711 639.020 −111.261 

350 397.386 626.362 572.043 19.012 445.262 670.848 −100.116 

400 452.899 683.104 582.381 40.290 440.532 703.397 −91.852 

450 503.227 739.407 596.706 64.215 436.441 736.505 −85.489 

500 548.234 794.802 613.755 90.523 432.906 770.059 −80.446 

600 623.755 901.705 652.918 149.272 427.195 838.056 −72.958 

700 683.561 1002.522 695.735 214.751 423.071 906.886 −67.671 

800 731.622 1097.049 740.056 285.594 420.345 976.193 −63.738 

900 770.878 1185.563 784.693 360.783 418.831 1045.763 −60.693 

1000 803.384 1268.518 828.972 439.545 418.364 1115.456 −58.264 

1100 830.588 1346.402 872.508 521.283 418.746 1185.162 −56.278 

1200 853.547 1419.684 915.083 605.522 419.834 1254.784 −54.618 

1300 873.059 1488.796 956.582 691.878 421.448 1324.304 −53.210 

1400 889.742 1554.123 996.952 780.039 423.458 1393.688 −51.998 

1500 904.086 1616.010 1036.177 869.749 425.779 1462.918 −50.942 

1600 916.482 1674.763 1074.269 960.792 428.284 1531.978 −50.013 

1700 927.249 1730.655 1111.249 1052.991 430.899 1600.854 −49.187 

1800 936.644 1783.927 1147.152 1146.196 433.550 1669.636 −48.451 

1900 944.879 1834.795 1182.015 1240.281 436.205 1738.221 −47.786 

2000 952.128 1883.449 1215.879 1335.139 438.809 1806.692 −47.185 

2100 958.537 1930.061 1248.786 1430.678 441.287 1875.021 −46.638 

2200 964.224 1974.786 1280.776 1526.822 443.636 1943.239 −46.137 

2300 969.291 2017.762 1311.891 1623.503 445.851 2011.351 −45.678 

2400 973.821 2059.112 1342.169 1720.662 447.863 2079.325 −45.254 

2500 977.885 2098.949 1371.649 1818.251 449.682 2147.329 −44.865 

2600 981.543 2137.375 1400.365 1916.226 451.272 2215.151 −44.502 

2700 984.845 2174.482 1428.353 2014.548 452.638 2282.986 −44.166 

2800 987.836 2210.353 1455.644 2113.185 453.755 2350.797 −43.854 

2900 990.552 2245.066 1482.270 2212.106 454.592 2418.520 −43.561 

3000 993.025 2278.689 1508.260 2311.287 455.193 2486.243 −43.288 

3100 995.282 2311.288 1533.641 2410.704 455.482 2553.879 −43.032 

3200 997.348 2342.920 1558.439 2510.337 455.499 2621.580 −42.792 

3300 999.243 2373.639 1582.679 2610.168 455.226 2689.322 −42.568 

3400 1000.985 2403.496 1606.384 2710.180 454.637 2756.995 −42.355 

3500 1002.590 2432.535 1629.575 2810.360 453.735 2824.672 −42.155 

3600 1004.072 2460.800 1652.274 2910.694 452.541 2892.461 −41.968 

3700 1005.442 2488.330 1674.500 3011.171 451.025 2960.307 −41.791 

3800 1006.712 2515.160 1696.271 3111.779 449.162 3028.137 −41.624 

3900 1007.890 2541.325 1717.605 3212.510 446.991 3095.974 −41.465 

4000 1008.986 2566.857 1738.518 3313.355 444.495 3164.003 −41.317 

4100 1010.007 2591.784 1759.027 3414.305 441.641 3232.027 −41.176 

4200 1010.959 2616.134 1779.145 3515.354 438.456 3300.116 −41.042 

4300 1011.849 2639.933 1798.888 3616.495 434.925 3368.199 −40.915 

4400 1012.681 2663.205 1818.268 3717.722 431.058 3436.456 −40.795 

4500 1013.461 2685.972 1837.298 3819.029 426.868 3504.860 −40.683 

4600 1014.192 2708.254 1855.991 3920.412 422.305 3573.367 −40.576 

4700 1014.879 2730.073 1874.357 4021.866 417.383 3641.868 −40.474 

4800 1015.525 2751.447 1892.408 4123.387 412.147 3710.578 −40.378 

4900 1016.134 2772.393 1910.154 4224.970 406.526 3779.272 −40.287 

5000 1016.707 2792.927 1927.605 4326.612 400.611 3848.265 −40.202 

595
 
3.290. Naphtho[2,3-c]chrysene
 

Other names: Naphtho[2,1-a]tetraphene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-37-1 

Point Group: C1 

Length: 16.27 Å 

Width: 10.51 Å 

Breadth: 5.029 Å 

L/B Ratio: 1.548 

Cartesian coordinates:

C -4.8147 2.8008 0.4349 C 1.5472 -2.9409 0.2792 H -6.2675 -0.1968 -0.3449

C -5.8244 1.8475 0.1313 C 2.6046 -2.0824 0.3564 H -2.7192 3.1606 0.7119

C -5.4969 0.5471 -0.1134 C 1.1359 -0.1990 -0.1635 H -4.5426 -1.9615 -0.4489

C -3.5032 2.4313 0.4784 C 2.4234 -0.6999 0.1000 H -1.0228 1.4440 0.4745

C -3.1252 1.0783 0.2168 C 2.1084 1.9820 -0.6847 H -2.9068 -3.7119 -0.4729

C -4.1322 0.1282 -0.0699 C 1.0323 1.1607 -0.6133 H -0.5721 -4.4675 -0.0849

C -3.7623 -1.2101 -0.2735 C 3.4078 1.5214 -0.3025 H 1.6940 -4.0197 0.4080

C -1.7772 0.6811 0.2333 C 3.5710 0.1789 0.0776 H 3.6172 -2.4493 0.5832

C -1.3930 -0.6268 -0.0390 C 4.8639 -0.2739 0.4297 H 2.0049 3.0128 -1.0432

C -2.4280 -1.5932 -0.2292 C 5.9377 0.5836 0.4104 H 0.0507 1.5369 -0.9328

C -2.0975 -2.9934 -0.2989 C 5.7663 1.9280 0.0341 H 4.9921 -1.3277 0.7199

C -0.8275 -3.4015 -0.1026 C 4.5215 2.3912 -0.3195 H 6.9346 0.2262 0.6882

C -0.0015 -1.0696 -0.0546 H -5.1101 3.8364 0.6324 H 6.6315 2.5988 0.0247

C 0.2389 -2.4460 0.0495 H -6.8681 2.1769 0.0994 H 4.3776 3.4359 -0.6175

596
 
Table 3.290: Table of thermodynamic data as a function of temperature for Naphtho[2,3-c]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.709 447.035 447.035 ∞

100 109.331 353.238 781.777 −42.854 473.691 521.424 −272.358 

200 214.257 459.371 594.088 −26.943 459.574 574.785 −150.115 

250 275.524 513.712 572.553 −14.710 452.943 604.356 −126.271 

298.15 335.357 567.368 567.368 0.000 447.035 634.068 −111.084 

300 337.630 569.449 567.374 0.623 446.818 635.227 −110.601 

350 397.408 626.030 571.706 19.013 441.370 667.072 −99.553 

400 452.878 682.772 582.045 40.291 436.640 699.637 −91.361 

450 503.153 739.069 596.371 64.214 432.547 732.762 −85.055 

500 548.115 794.454 613.419 90.517 429.006 766.333 −80.057 

600 623.592 901.330 652.577 149.252 423.281 834.367 −72.637 

700 683.400 1002.122 695.388 214.714 419.141 903.236 −67.399 

800 731.485 1096.629 739.701 285.542 416.399 972.584 −63.502 

900 770.774 1185.129 784.330 360.719 414.874 1042.197 −60.486 

1000 803.312 1268.074 828.601 439.473 414.398 1111.934 −58.080 

1100 830.543 1345.952 872.130 521.205 414.774 1181.684 −56.112 

1200 853.523 1419.232 914.699 605.440 415.859 1251.352 −54.469 

1300 873.051 1488.342 956.193 691.794 417.471 1320.917 −53.074 

1400 889.747 1553.669 996.558 779.956 419.481 1390.346 −51.873 

1500 904.100 1615.557 1035.780 869.666 421.803 1459.621 −50.827 

1600 916.502 1674.312 1073.868 960.711 424.310 1528.726 −49.907 

1700 927.273 1730.205 1110.845 1052.912 426.927 1597.647 −49.089 

1800 936.671 1783.479 1146.745 1146.120 429.581 1666.475 −48.359 

1900 944.908 1834.347 1181.606 1240.208 432.239 1735.104 −47.700 

2000 952.159 1883.003 1215.469 1335.068 434.845 1803.620 −47.105 

2100 958.568 1929.617 1248.374 1430.611 437.326 1871.993 −46.562 

2200 964.255 1974.344 1280.363 1526.758 439.679 1940.256 −46.067 

2300 969.322 2017.320 1311.476 1623.442 441.897 2008.412 −45.612 

2400 973.851 2058.672 1341.753 1720.604 443.911 2076.430 −45.191 

2500 977.914 2098.510 1371.232 1818.196 445.733 2144.478 −44.805 

2600 981.571 2136.937 1399.947 1916.174 447.327 2212.344 −44.446 

2700 984.873 2174.045 1427.934 2014.499 448.696 2280.222 −44.113 

2800 987.862 2209.917 1455.225 2113.138 449.815 2348.077 −43.803 

2900 990.577 2244.631 1481.851 2212.062 450.655 2415.843 −43.513 

3000 993.049 2278.255 1507.840 2311.245 451.258 2483.610 −43.243 

3100 995.306 2310.855 1533.221 2410.665 451.550 2551.290 −42.988 

3200 997.371 2342.487 1558.019 2510.300 451.569 2619.034 −42.750 

3300 999.265 2373.207 1582.258 2610.133 451.298 2686.819 −42.528 

3400 1001.006 2403.065 1605.962 2710.148 450.711 2754.535 −42.317 

3500 1002.610 2432.105 1629.153 2810.330 449.811 2822.255 −42.119 

3600 1004.091 2460.370 1651.852 2910.666 448.619 2890.087 −41.933 

3700 1005.461 2487.900 1674.077 3011.144 447.105 2957.976 −41.758 

3800 1006.730 2514.731 1695.848 3111.755 445.244 3025.849 −41.592 

3900 1007.908 2540.897 1717.182 3212.487 443.074 3093.729 −41.435 

4000 1009.003 2566.429 1738.096 3313.333 440.580 3161.801 −41.288 

4100 1010.023 2591.356 1758.604 3414.285 437.728 3229.867 −41.148 

4200 1010.975 2615.707 1778.722 3515.336 434.545 3297.999 −41.016 

4300 1011.864 2639.506 1798.465 3616.478 431.015 3366.125 −40.889 

4400 1012.695 2662.778 1817.845 3717.706 427.149 3434.425 −40.771 

4500 1013.474 2685.545 1836.875 3819.015 422.960 3502.872 −40.659 

4600 1014.205 2707.828 1855.568 3920.400 418.399 3571.421 −40.554 

4700 1014.892 2729.648 1873.934 4021.855 413.478 3639.964 −40.453 

4800 1015.537 2751.021 1891.984 4123.377 408.244 3708.717 −40.358 

4900 1016.145 2771.967 1909.730 4224.961 402.624 3777.454 −40.267 

5000 1016.718 2792.502 1927.181 4326.605 396.710 3846.490 −40.183 

597
 
3.291. Dibenzo[a,c]tetraphene
 

Other names: Dibenzo[b,g]chrysene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 53156-67-5 

Point Group: C1 

Length: 15.88 Å 

Width: 10.40 Å 

Breadth: 5.192 Å 

L/B Ratio: 1.527 

Cartesian coordinates:

C 5.5692 -1.2203 0.6907 C -1.0324 -1.1785 -0.2469 H 5.6265 2.0454 -0.3311

C 6.0837 0.0535 0.3185 C -2.4121 -1.3073 0.0091 H 3.8244 -2.4335 0.9672

C 5.2418 1.0598 -0.0457 C -3.0112 -2.5836 0.0037 H 3.3168 2.8703 -0.6265

C 4.2280 -1.4555 0.6812 C -2.2844 -3.7078 -0.3171 H 1.5675 -1.6490 0.5454

C 3.3146 -0.4240 0.2942 C -0.9352 -3.5768 -0.6660 H 1.0742 3.7185 -0.8518

C 3.8273 0.8476 -0.0608 C -0.3288 -2.3399 -0.6317 H -1.3662 3.4070 -0.5436

C 2.9312 1.8707 -0.3897 C -3.2275 -0.1279 0.2137 H -4.0808 -2.6652 0.2512

C 1.9326 -0.6525 0.2568 C -2.6548 1.1402 0.0314 H -2.7564 -4.6954 -0.3177

C 1.0320 0.3395 -0.1298 C -3.4785 2.2809 0.1402 H -0.3650 -4.4609 -0.9695

C 1.5579 1.6385 -0.3964 C -4.8153 2.1632 0.4503 H 0.7289 -2.2627 -0.9189

C 0.6570 2.7350 -0.6073 C -5.3777 0.8970 0.6621 H -3.0370 3.2756 -0.0216

C -0.6742 2.5559 -0.4557 C -4.5952 -0.2298 0.5413 H -5.4430 3.0562 0.5361

C -0.4077 0.1355 -0.1926 H 6.2729 -2.0061 0.9841 H -6.4385 0.8096 0.9184

C -1.2293 1.2556 -0.2077 H 7.1676 0.2076 0.3323 H -5.0298 -1.2298 0.6911

598
 
Table 3.291: Table of thermodynamic data as a function of temperature for Dibenzo[a,c]tetraphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.785 455.980 455.980 ∞

100 110.284 352.540 781.548 −42.901 482.589 530.392 −277.042 

200 214.429 459.145 593.779 −26.927 468.535 583.791 −152.467 

250 275.319 513.480 572.261 −14.695 461.902 613.373 −128.155 

298.15 334.967 567.082 567.082 0.000 455.980 643.098 −112.666 

300 337.235 569.161 567.089 0.622 455.761 644.258 −112.173 

350 396.958 625.675 571.415 18.991 450.292 676.118 −100.903 

400 452.441 682.358 581.742 40.246 445.540 708.703 −92.545 

450 502.756 738.605 596.053 64.148 441.426 741.850 −86.110 

500 547.764 793.951 613.085 90.433 437.867 775.445 −81.009 

600 623.310 900.770 652.210 149.136 432.110 843.532 −73.434 

700 683.154 1001.522 694.990 214.572 427.944 912.459 −68.087 

800 731.253 1095.996 739.275 285.377 425.178 981.869 −64.108 

900 770.545 1184.469 783.880 360.530 423.630 1051.546 −61.029 

1000 803.084 1267.390 828.129 439.261 423.131 1121.350 −58.572 

1100 830.317 1345.247 871.637 520.971 423.484 1191.171 −56.563 

1200 853.302 1418.507 914.188 605.183 424.547 1260.909 −54.885 

1300 872.836 1487.600 955.664 691.516 426.138 1330.548 −53.461 

1400 889.539 1552.911 996.014 779.656 428.126 1400.052 −52.235 

1500 903.901 1614.785 1035.221 869.346 430.428 1469.404 −51.168 

1600 916.313 1673.527 1073.295 960.372 432.915 1538.587 −50.229 

1700 927.094 1729.410 1110.260 1052.555 435.514 1607.587 −49.394 

1800 936.502 1782.673 1146.148 1145.745 438.150 1676.494 −48.650 

1900 944.748 1833.533 1180.998 1239.816 440.792 1745.205 −47.978 

2000 952.008 1882.181 1214.850 1334.662 443.383 1813.802 −47.371 

2100 958.425 1928.788 1247.745 1430.190 445.849 1882.258 −46.818 

2200 964.121 1973.508 1279.725 1526.323 448.188 1950.604 −46.312 

2300 969.195 2016.479 1310.829 1622.993 450.393 2018.844 −45.848 

2400 973.732 2057.825 1341.098 1720.144 452.395 2086.947 −45.420 

2500 977.802 2097.658 1370.569 1817.724 454.205 2155.079 −45.027 

2600 981.465 2136.081 1399.277 1915.690 455.788 2223.031 −44.660 

2700 984.772 2173.185 1427.257 2014.005 457.147 2290.995 −44.321 

2800 987.767 2209.054 1454.542 2112.635 458.256 2358.936 −44.006 

2900 990.487 2243.764 1481.161 2211.549 459.087 2426.789 −43.710 

3000 992.964 2277.386 1507.144 2310.724 459.681 2494.643 −43.435 

3100 995.225 2309.982 1532.519 2410.135 459.965 2562.409 −43.175 

3200 997.294 2341.612 1557.312 2509.763 459.976 2630.241 −42.933 

3300 999.192 2372.330 1581.546 2609.588 459.698 2698.113 −42.707 

3400 1000.937 2402.185 1605.245 2709.596 459.103 2765.917 −42.492 

3500 1002.544 2431.224 1628.432 2809.771 458.197 2833.725 −42.290 

3600 1004.028 2459.487 1651.126 2910.101 456.998 2901.646 −42.101 

3700 1005.401 2487.015 1673.347 3010.573 455.478 2969.623 −41.923 

3800 1006.672 2513.845 1695.114 3111.177 453.611 3037.585 −41.754 

3900 1007.853 2540.009 1716.444 3211.904 451.436 3105.553 −41.593 

4000 1008.951 2565.540 1737.353 3312.745 448.937 3173.714 −41.444 

4100 1009.973 2590.466 1757.858 3413.692 446.080 3241.869 −41.301 

4200 1010.927 2614.816 1777.973 3514.738 442.891 3310.090 −41.166 

4300 1011.818 2638.614 1797.712 3615.875 439.357 3378.305 −41.037 

4400 1012.651 2661.885 1817.089 3717.099 435.487 3446.695 −40.917 

4500 1013.432 2684.651 1836.116 3818.404 431.293 3515.231 −40.803 

4600 1014.165 2706.933 1854.806 3919.784 426.727 3583.870 −40.695 

4700 1014.853 2728.751 1873.169 4021.235 421.803 3652.503 −40.592 

4800 1015.500 2750.124 1891.217 4122.753 416.565 3721.345 −40.496 

4900 1016.109 2771.069 1908.960 4224.334 410.941 3790.171 −40.403 

5000 1016.684 2791.603 1926.408 4325.974 405.023 3859.297 −40.317 

599
 
3.292. Benzo[f]picene
 

Other names: Dibenzo[a,c]chrysene 

1.2,5.6-Dibenzotetraphene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-47-3 

Point Group: C1 

Length: 15.82 Å 

Width: 10.45 Å 

Breadth: 4.985 Å 

L/B Ratio: 1.514 

Cartesian coordinates:

C 5.5845 -1.3623 0.2949 C -2.7336 1.0217 -0.0196 H 5.6252 1.8885 -0.7334

C 6.0951 -0.1139 -0.1032 C -1.3598 1.2826 0.1521 H 3.8199 -2.5391 0.6802

C 5.2373 0.9130 -0.4189 C -0.9829 2.5990 0.4846 H 3.3438 2.7187 -1.0522

C 4.2270 -1.5639 0.3729 C -1.9034 3.6257 0.5405 H 0.9189 2.4253 -0.8314

C 3.3236 -0.5221 0.0602 C -3.2513 3.3738 0.2703 H -0.3949 -3.2097 0.5175

C 3.8397 0.7211 -0.3411 C -3.6580 2.0833 0.0064 H 2.0579 -2.8155 0.6275

C 2.9312 1.7735 -0.6804 C -2.3032 -1.4017 0.0275 H 0.0689 2.8220 0.7103

C 1.5926 1.6036 -0.5519 C -3.2075 -0.3438 -0.1491 H -1.5804 4.6392 0.7999

C 1.8922 -0.7057 0.1420 C -4.5652 -0.6276 -0.3911 H -3.9769 4.1932 0.2871

C 1.0186 0.3724 -0.0849 C -5.0183 -1.9294 -0.4323 H -4.7211 1.8631 -0.1757

C 0.0138 -2.1972 0.3795 C -4.1239 -2.9855 -0.2233 H -5.2635 0.2103 -0.5379

C 1.3619 -1.9887 0.4191 C -2.7887 -2.7241 0.0027 H -6.0755 -2.1407 -0.6226

C -0.8846 -1.1207 0.1721 H 6.2780 -2.1727 0.5424 H -4.4876 -4.0179 -0.2441

C -0.3966 0.1882 0.0737 H 7.1788 0.0313 -0.1599 H -2.0843 -3.5546 0.1608

600
 
Table 3.292: Table of thermodynamic data as a function of temperature for Benzo[f]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.811 444.237 444.237 ∞

100 110.629 352.918 781.921 −42.900 470.846 518.611 −270.889 

200 214.409 459.641 594.198 −26.911 456.807 571.964 −149.379 

250 275.152 513.955 572.694 −14.685 450.170 601.522 −125.679 

298.15 334.702 567.519 567.519 0.000 444.237 631.225 −110.586 

300 336.968 569.596 567.525 0.621 444.018 632.383 −110.105 

350 396.642 626.065 571.849 18.976 438.534 664.224 −99.128 

400 452.115 682.705 582.167 40.215 433.765 696.790 −90.990 

450 502.439 738.914 596.467 64.101 429.635 729.921 −84.725 

500 547.464 794.227 613.487 90.370 426.061 763.501 −79.761 

600 623.046 900.994 652.586 149.045 420.276 831.563 −72.393 

700 682.915 1001.707 695.342 214.456 416.085 900.470 −67.192 

800 731.030 1096.151 739.605 285.237 413.296 969.863 −63.324 

900 770.334 1184.599 784.188 360.369 411.726 1039.526 −60.331 

1000 802.882 1267.498 828.418 439.080 411.206 1109.318 −57.944 

1100 830.124 1345.336 871.909 520.769 411.540 1179.129 −55.991 

1200 853.118 1418.580 914.444 604.963 412.584 1248.859 −54.360 

1300 872.662 1487.658 955.906 691.278 414.156 1318.491 −52.977 

1400 889.375 1552.957 996.242 779.401 416.128 1387.990 −51.785 

1500 903.746 1614.820 1035.436 869.075 418.414 1457.338 −50.748 

1600 916.168 1673.552 1073.499 960.085 420.886 1526.518 −49.835 

1700 926.958 1729.426 1110.453 1052.254 423.471 1595.516 −49.023 

1800 936.374 1782.682 1146.331 1145.431 426.094 1664.422 −48.299 

1900 944.628 1833.535 1181.171 1239.490 428.723 1733.132 −47.646 

2000 951.895 1882.177 1215.015 1334.324 431.303 1801.730 −47.055 

2100 958.320 1928.778 1247.901 1429.841 433.758 1870.187 −46.517 

2200 964.022 1973.494 1279.874 1525.964 436.086 1938.534 −46.026 

2300 969.102 2016.460 1310.971 1622.625 438.282 2006.775 −45.574 

2400 973.645 2057.803 1341.233 1719.767 440.275 2074.880 −45.158 

2500 977.720 2097.633 1370.697 1817.338 442.077 2143.015 −44.775 

2600 981.388 2136.052 1399.400 1915.297 443.651 2210.969 −44.418 

2700 984.700 2173.153 1427.374 2013.604 445.003 2278.936 −44.088 

2800 987.699 2209.020 1454.653 2112.226 446.105 2346.880 −43.781 

2900 990.423 2243.728 1481.267 2211.135 446.929 2414.737 −43.493 

3000 992.903 2277.347 1507.246 2310.303 447.517 2482.595 −43.225 

3100 995.167 2309.942 1532.616 2409.708 447.795 2550.365 −42.972 

3200 997.239 2341.570 1557.404 2509.330 447.800 2618.200 −42.737 

3300 999.140 2372.286 1581.635 2609.150 447.517 2686.078 −42.516 

3400 1000.887 2402.140 1605.330 2709.153 446.917 2753.886 −42.307 

3500 1002.497 2431.177 1628.513 2809.323 446.006 2821.698 −42.111 

3600 1003.983 2459.439 1651.203 2909.648 444.803 2889.624 −41.926 

3700 1005.358 2486.966 1673.421 3010.116 443.279 2957.606 −41.753 

3800 1006.632 2513.794 1695.185 3110.716 441.407 3025.573 −41.589 

3900 1007.814 2539.958 1716.512 3211.439 439.228 3093.546 −41.433 

4000 1008.913 2565.487 1737.418 3312.276 436.725 3161.712 −41.287 

4100 1009.937 2590.413 1757.920 3413.219 433.864 3229.873 −41.148 

4200 1010.893 2614.761 1778.032 3514.262 430.672 3298.099 −41.017 

4300 1011.785 2638.559 1797.769 3615.396 427.134 3366.319 −40.892 

4400 1012.620 2661.829 1817.143 3716.617 423.261 3434.715 −40.774 

4500 1013.402 2684.594 1836.168 3817.918 419.065 3503.256 −40.664 

4600 1014.136 2706.876 1854.855 3919.295 414.496 3571.901 −40.559 

4700 1014.825 2728.693 1873.216 4020.744 409.568 3640.539 −40.459 

4800 1015.473 2750.066 1891.262 4122.259 404.328 3709.388 −40.366 

4900 1016.084 2771.010 1909.003 4223.837 398.702 3778.220 −40.275 

5000 1016.659 2791.544 1926.449 4325.475 392.781 3847.352 −40.192 

601
 
3.293. Benzo[s]picene
 

Other names: Dibenzo[a,p]chrysene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 31540-94-0 

Point Group: C2 

Length: 16.01 Å 

Width: 10.47 Å 

Breadth: 4.748 Å 

L/B Ratio: 1.529 

Cartesian coordinates:

C -5.0906 0.8691 -0.4439 C -0.6625 3.6715 0.2293 H -5.3999 -2.3932 0.4656

C -5.7121 -0.3437 -0.0942 C -1.3241 2.4752 0.3782 H -3.2709 1.9418 -0.7103

C -4.9375 -1.4289 0.2248 C 1.4453 -0.0074 -0.0666 H -3.2478 -3.4481 0.6447

C -3.7236 0.9882 -0.4073 C 0.7202 -1.1984 -0.0757 H -0.7947 -3.3627 0.3585

C -2.8896 -0.0895 -0.0128 C 1.3936 -2.4428 -0.2837 H 2.3662 2.4914 -0.7219

C -3.5248 -1.3261 0.2308 C 2.7415 -2.5013 -0.4234 H 1.1658 4.6184 -0.4463

C -2.7414 -2.5014 0.4240 C 2.8898 -0.0892 0.0124 H -1.1674 4.6179 0.4478

C -1.3934 -2.4429 0.2845 C 3.5250 -1.3259 -0.2308 H -2.3668 2.4898 0.7233

C -1.4452 -0.0077 0.0666 C 4.9377 -1.4289 -0.2250 H 0.7950 -3.3627 -0.3573

C -0.7200 -1.1986 0.0761 C 5.7125 -0.3436 0.0933 H 3.2480 -3.4480 -0.6437

C -0.6995 1.2366 0.1041 C 5.0910 0.8694 0.4425 H 5.3998 -2.3933 -0.4656

C 0.6993 1.2368 -0.1038 C 3.7241 0.9886 0.4061 H 6.8047 -0.4154 0.0983

C 1.3232 2.4759 -0.3774 H -5.7088 1.7187 -0.7527 H 5.7094 1.7191 0.7507

C 0.6611 3.6718 -0.2282 H -6.8043 -0.4155 -0.0995 H 3.2719 1.9427 0.7085

602
 
Table 3.293: Table of thermodynamic data as a function of temperature for Benzo[s]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.586 484.448 484.448 ∞

100 109.406 343.756 771.910 −42.815 511.143 559.824 −292.416 

200 214.004 449.930 584.436 −26.901 497.029 614.129 −160.391 

250 275.059 504.187 562.935 −14.687 490.379 644.174 −134.590 

298.15 334.881 557.758 557.758 0.000 484.448 674.347 −118.140 

300 337.156 559.837 557.765 0.622 484.230 675.524 −117.617 

350 397.049 616.352 562.091 18.991 478.762 707.851 −105.639 

400 452.672 673.056 572.419 40.255 474.017 740.901 −96.750 

450 503.087 729.337 586.734 64.171 469.918 774.512 −89.901 

500 548.157 784.721 603.773 90.474 466.377 808.570 −84.469 

600 623.739 891.616 642.918 149.219 460.662 877.576 −76.398 

700 683.549 992.432 685.723 214.697 456.537 947.415 −70.696 

800 731.586 1086.956 730.034 285.538 453.808 1017.732 −66.450 

900 770.813 1175.464 774.662 360.721 452.290 1088.311 −63.163 

1000 803.291 1258.410 818.934 439.476 451.814 1159.014 −60.539 

1100 830.474 1336.284 862.463 521.203 452.186 1229.732 −58.394 

1200 853.417 1409.556 905.031 605.430 453.262 1300.366 −56.602 

1300 872.920 1478.657 946.524 691.772 454.863 1370.899 −55.082 

1400 889.598 1543.973 986.888 779.920 456.858 1441.297 −53.774 

1500 903.940 1605.851 1026.108 869.614 459.165 1511.543 −52.636 

1600 916.338 1664.595 1064.193 960.643 461.655 1581.619 −51.633 

1700 927.108 1720.478 1101.168 1052.828 464.256 1651.512 −50.744 

1800 936.507 1773.742 1137.065 1146.019 466.893 1721.313 −49.950 

1900 944.747 1824.602 1171.923 1240.090 469.535 1790.916 −49.235 

2000 952.002 1873.250 1205.782 1334.935 472.126 1860.407 −48.588 

2100 958.416 1919.856 1238.684 1430.463 474.591 1929.756 −47.999 

2200 964.109 1964.576 1270.669 1526.595 476.929 1998.995 −47.461 

2300 969.182 2007.546 1301.779 1623.264 479.133 2068.128 −46.968 

2400 973.717 2048.892 1332.053 1720.413 481.134 2137.124 −46.512 

2500 977.786 2088.725 1361.528 1817.992 482.942 2206.150 −46.094 

2600 981.449 2127.147 1390.240 1915.957 484.523 2274.995 −45.704 

2700 984.756 2164.250 1418.224 2014.270 485.880 2343.852 −45.344 

2800 987.751 2200.118 1445.512 2112.898 486.988 2412.687 −45.008 

2900 990.471 2234.828 1472.135 2211.811 487.817 2481.434 −44.695 

3000 992.948 2268.449 1498.121 2310.984 488.410 2550.181 −44.402 

3100 995.209 2301.045 1523.499 2410.393 488.692 2618.841 −44.126 

3200 997.279 2332.675 1548.294 2510.019 488.702 2687.566 −43.869 

3300 999.177 2363.392 1572.531 2609.843 488.422 2756.333 −43.628 

3400 1000.922 2393.247 1596.232 2709.849 487.826 2825.031 −43.400 

3500 1002.530 2422.285 1619.421 2810.023 486.918 2893.732 −43.186 

3600 1004.014 2450.548 1642.117 2910.351 485.718 2962.547 −42.985 

3700 1005.387 2478.076 1664.340 3010.822 484.197 3031.418 −42.795 

3800 1006.659 2504.905 1686.109 3111.425 482.328 3100.274 −42.615 

3900 1007.840 2531.069 1707.440 3212.151 480.151 3169.136 −42.445 

4000 1008.938 2556.599 1728.351 3312.991 477.651 3238.191 −42.286 

4100 1009.961 2581.525 1748.858 3413.936 474.793 3307.240 −42.134 

4200 1010.915 2605.874 1768.974 3514.980 471.603 3376.356 −41.990 

4300 1011.806 2629.672 1788.715 3616.117 468.067 3445.464 −41.853 

4400 1012.640 2652.943 1808.093 3717.340 464.196 3514.748 −41.725 

4500 1013.421 2675.708 1827.121 3818.643 460.002 3584.179 −41.603 

4600 1014.154 2697.990 1845.812 3920.022 455.435 3653.712 −41.488 

4700 1014.843 2719.809 1864.176 4021.473 450.509 3723.239 −41.378 

4800 1015.490 2741.181 1882.225 4122.990 445.270 3792.976 −41.275 

4900 1016.100 2762.126 1899.969 4224.569 439.646 3862.696 −41.176 

5000 1016.674 2782.660 1917.418 4326.208 433.727 3932.716 −41.084 

603
 
3.294. Benzo[a]pentaphene
 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 7689-57-8 

Point Group: Cs 

Length: 16.14 Å 

Width: 10.72 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.505 

Cartesian coordinates:

C 5.1498 -2.7235 0.0000 C -1.5836 2.5907 0.0000 H 6.4461 0.4410 0.0000

C 6.1096 -1.6778 0.0000 C -0.8238 -0.0936 0.0000 H 3.0674 -3.2394 0.0000

C 5.7118 -0.3724 0.0000 C -2.1846 0.2341 0.0000 H 4.6343 2.1031 0.0000

C 3.8152 -2.4385 0.0000 C -2.5671 1.5935 0.0000 H 1.2452 -1.5719 0.0000

C 3.3679 -1.0840 0.0000 C -3.9646 1.9394 0.0000 H 2.8579 3.7613 0.0000

C 4.3240 -0.0420 0.0000 C -4.9177 0.9802 0.0000 H 0.4465 4.3316 0.0000

C 3.8888 1.2982 0.0000 C -3.2086 -0.7910 0.0000 H -1.8843 3.6460 0.0000

C 1.9960 -0.7651 0.0000 C -4.5628 -0.4145 0.0000 H -0.5249 -1.1596 0.0000

C 1.5723 0.5531 0.0000 C -5.5618 -1.4093 0.0000 H -4.2326 3.0023 0.0000

C 2.5377 1.6011 0.0000 C -5.2152 -2.7429 0.0000 H -5.9823 1.2414 0.0000

C 2.0918 2.9771 0.0000 C -3.8639 -3.1210 0.0000 H -6.6160 -1.1096 0.0000

C 0.7806 3.2875 0.0000 C -2.8763 -2.1609 0.0000 H -5.9916 -3.5149 0.0000

C 0.1562 0.8941 0.0000 H 5.4988 -3.7613 0.0000 H -3.5999 -4.1836 0.0000

C -0.2325 2.2560 0.0000 H 7.1734 -1.9370 0.0000 H -1.8114 -2.4404 0.0000

604
 
Table 3.294: Table of thermodynamic data as a function of temperature for Benzo[a]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.915 418.195 418.195 ∞

100 110.275 355.797 785.582 −42.979 444.726 492.203 −257.095 

200 214.849 462.475 597.432 −26.991 430.685 545.276 −142.408 

250 276.008 516.935 575.862 −14.732 424.081 574.688 −120.072 

298.15 335.763 570.670 570.670 0.000 418.195 604.243 −105.859 

300 338.032 572.754 570.677 0.623 417.978 605.396 −105.407 

350 397.735 629.391 575.013 19.032 412.549 637.074 −95.076 

400 453.134 686.172 585.361 40.324 407.833 669.471 −87.422 

450 503.349 742.495 599.698 64.259 403.751 702.425 −81.534 

500 548.265 797.899 616.757 90.571 400.219 735.824 −76.869 

600 623.689 904.797 655.935 149.317 394.506 803.512 −69.950 

700 683.483 1005.603 698.762 214.788 390.375 872.033 −65.071 

800 731.574 1100.120 743.089 285.625 387.642 941.033 −61.442 

900 770.875 1188.631 787.730 360.811 386.126 1010.296 −58.635 

1000 803.424 1271.588 832.013 439.575 385.660 1079.682 −56.396 

1100 830.664 1349.477 875.551 521.319 386.048 1149.081 −54.564 

1200 853.650 1422.768 918.129 605.567 387.145 1218.395 −53.034 

1300 873.181 1491.888 959.631 691.934 388.771 1287.606 −51.736 

1400 889.876 1557.225 1000.005 780.108 390.793 1356.680 −50.617 

1500 904.226 1619.121 1039.234 869.831 393.128 1425.600 −49.643 

1600 916.626 1677.884 1077.329 960.889 395.647 1494.348 −48.784 

1700 927.392 1733.785 1114.313 1053.102 398.277 1562.911 −48.021 

1800 936.785 1787.065 1150.220 1146.321 400.942 1631.380 −47.340 

1900 945.017 1837.940 1185.087 1240.420 403.611 1699.651 −46.726 

2000 952.262 1886.601 1218.955 1335.292 406.229 1767.807 −46.169 

2100 958.666 1933.220 1251.866 1430.845 408.719 1835.820 −45.663 

2200 964.348 1977.951 1283.860 1527.001 411.082 1903.722 −45.199 

2300 969.410 2020.932 1314.978 1623.694 413.308 1971.517 −44.774 

2400 973.935 2062.287 1345.260 1720.865 415.332 2039.174 −44.381 

2500 977.993 2102.129 1374.743 1818.465 417.162 2106.860 −44.020 

2600 981.646 2140.559 1403.462 1916.450 418.763 2174.365 −43.683 

2700 984.944 2177.669 1431.453 2014.783 420.139 2241.880 −43.371 

2800 987.930 2213.544 1458.748 2113.429 421.265 2309.372 −43.081 

2900 990.641 2248.260 1485.377 2212.359 422.112 2376.776 −42.809 

3000 993.110 2281.886 1511.370 2311.549 422.722 2444.180 −42.556 

3100 995.364 2314.488 1536.754 2410.974 423.019 2511.496 −42.318 

3200 997.426 2346.122 1561.555 2510.615 423.044 2578.877 −42.095 

3300 999.317 2376.844 1585.797 2610.454 422.779 2646.299 −41.887 

3400 1001.056 2406.703 1609.505 2710.474 422.196 2713.651 −41.689 

3500 1002.658 2435.744 1632.699 2810.660 421.301 2781.007 −41.503 

3600 1004.136 2464.011 1655.400 2911.001 420.114 2848.475 −41.329 

3700 1005.504 2491.542 1677.628 3011.484 418.605 2916.000 −41.166 

3800 1006.771 2518.374 1699.401 3112.099 416.747 2983.509 −41.010 

3900 1007.947 2544.541 1720.737 3212.835 414.582 3051.024 −40.863 

4000 1009.041 2570.074 1741.653 3313.685 412.092 3118.732 −40.726 

4100 1010.059 2595.003 1762.163 3414.641 409.244 3186.433 −40.595 

4200 1011.009 2619.354 1782.284 3515.695 406.064 3254.201 −40.471 

4300 1011.897 2643.154 1802.028 3616.841 402.537 3321.961 −40.353 

4400 1012.727 2666.427 1821.410 3718.072 398.675 3389.897 −40.242 

4500 1013.505 2689.194 1840.442 3819.384 394.489 3457.979 −40.138 

4600 1014.235 2711.478 1859.137 3920.772 389.930 3526.163 −40.040 

4700 1014.920 2733.298 1877.504 4022.230 385.013 3594.341 −39.946 

4800 1015.565 2754.672 1895.557 4123.754 379.781 3662.729 −39.858 

4900 1016.172 2775.619 1913.304 4225.342 374.164 3731.101 −39.773 

5000 1016.744 2796.154 1930.757 4326.988 368.252 3799.771 −39.695 

605
 
3.295. Naphtho[1,2-a]naphthacene
 

Other names: Naphtho[1,2-a]tetracene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-39-3 

Point Group: C1 

Length: 16.15 Å 

Width: 10.32 Å 

Breadth: 4.856 Å 

L/B Ratio: 1.564 

Cartesian coordinates:

C 6.0897 1.5744 -0.3084 C -1.3102 -3.1335 0.2253 H 5.9928 -1.7682 0.4316

C 6.5429 0.2552 0.0015 C -2.6157 -2.9092 -0.0203 H 4.4064 2.8509 -0.6522

C 5.6551 -0.7531 0.1939 C -2.2869 -0.4604 -0.0104 H 3.6634 -2.5505 0.5094

C 4.7635 1.8423 -0.4148 C -3.1214 -1.5670 -0.1652 H 2.0790 2.0760 -0.5543

C 3.7890 0.8046 -0.2177 C -4.5095 -1.4115 -0.4468 H 1.3276 -3.3357 0.4842

C 4.2419 -0.5136 0.0898 C -5.0643 -0.1727 -0.5190 H -0.2162 1.3176 -0.4335

C 3.3199 -1.5347 0.2782 C -2.9068 0.8385 0.0991 H -0.9281 -4.1465 0.3960

C 2.4283 1.0631 -0.3187 C -4.2795 0.9750 -0.2066 H -3.3298 -3.7388 -0.0827

C 1.4883 0.0355 -0.1181 C -4.9037 2.2475 -0.1590 H -5.1159 -2.3082 -0.6206

C 1.9411 -1.2785 0.1725 C -4.2037 3.3518 0.2495 H -6.1204 -0.0396 -0.7800

C 0.9799 -2.3085 0.3158 C -2.8591 3.2135 0.6459 H -5.9589 2.3302 -0.4441

C 0.0952 0.2909 -0.1914 C -2.2338 1.9954 0.5732 H -4.6808 4.3363 0.2881

C -0.8446 -0.6960 0.0265 H 6.8359 2.3616 -0.4574 H -2.3190 4.0892 1.0209

C -0.3691 -2.0401 0.2172 H 7.6205 0.0778 0.0795 H -1.1912 1.9133 0.9093

606
 
Table 3.295: Table of thermodynamic data as a function of temperature for Naphtho[1,2­

a]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.547 466.829 466.829 ∞

100 108.618 350.821 778.707 −42.789 493.551 541.525 −282.858 

200 213.961 456.598 591.233 −26.927 479.384 595.150 −155.434 

250 275.366 510.889 569.708 −14.705 472.742 624.861 −130.555 

298.15 335.282 564.525 564.525 0.000 466.829 654.710 −114.700 

300 337.557 566.606 564.532 0.622 466.612 655.874 −114.196 

350 397.378 623.179 568.863 19.011 461.162 687.861 −102.656 

400 452.866 679.919 579.200 40.287 456.431 720.569 −94.095 

450 503.148 736.214 593.525 64.210 452.337 753.837 −87.501 

500 548.115 791.599 610.573 90.513 448.797 787.551 −82.273 

600 623.605 898.477 649.730 149.248 443.072 855.870 −74.509 

700 683.433 999.272 692.540 214.713 438.934 925.024 −69.025 

800 731.540 1093.785 736.853 285.545 436.197 994.657 −64.943 

900 770.848 1182.292 781.483 360.729 434.678 1064.553 −61.784 

1000 803.399 1265.246 825.756 439.490 434.210 1134.574 −59.263 

1100 830.640 1343.133 869.286 521.232 434.595 1204.607 −57.201 

1200 853.626 1416.421 911.857 605.477 435.690 1274.556 −55.479 

1300 873.157 1485.540 953.354 691.842 437.313 1344.401 −54.018 

1400 889.852 1550.875 993.722 780.014 439.333 1414.110 −52.760 

1500 904.203 1612.770 1032.947 869.734 441.666 1483.665 −51.665 

1600 916.603 1671.531 1071.038 960.789 444.183 1553.048 −50.701 

1700 927.370 1727.430 1108.018 1053.001 446.810 1622.247 −49.845 

1800 936.764 1780.709 1143.922 1146.218 449.473 1691.352 −49.081 

1900 944.996 1831.583 1178.786 1240.315 452.140 1760.258 −48.392 

2000 952.243 1880.243 1212.651 1335.184 454.755 1829.049 −47.769 

2100 958.647 1926.861 1245.559 1430.735 457.244 1897.699 −47.202 

2200 964.331 1971.591 1277.551 1526.890 459.605 1966.237 −46.683 

2300 969.393 2014.571 1308.667 1623.581 461.830 2034.668 −46.208 

2400 973.919 2055.926 1338.946 1720.750 463.852 2102.961 −45.769 

2500 977.978 2095.767 1368.427 1818.349 465.680 2171.283 −45.366 

2600 981.632 2134.196 1397.145 1916.332 467.280 2239.424 −44.990 

2700 984.930 2171.306 1425.135 2014.663 468.655 2307.575 −44.642 

2800 987.917 2207.181 1452.428 2113.308 469.779 2375.704 −44.318 

2900 990.629 2241.896 1479.055 2212.238 470.625 2443.744 −44.016 

3000 993.098 2275.522 1505.047 2311.426 471.233 2511.785 −43.733 

3100 995.352 2308.123 1530.429 2410.850 471.529 2579.737 −43.467 

3200 997.415 2339.757 1555.229 2510.490 471.553 2647.754 −43.219 

3300 999.307 2370.479 1579.470 2610.327 471.287 2715.812 −42.987 

3400 1001.046 2400.337 1603.176 2710.346 470.704 2783.801 −42.767 

3500 1002.649 2429.378 1626.369 2810.532 469.807 2851.794 −42.560 

3600 1004.127 2457.645 1649.069 2910.872 468.619 2919.899 −42.366 

3700 1005.495 2485.176 1671.296 3011.354 467.109 2988.060 −42.183 

3800 1006.763 2512.008 1693.069 3111.968 465.251 3056.206 −42.010 

3900 1007.939 2538.174 1714.404 3212.703 463.085 3124.358 −41.845 

4000 1009.033 2563.707 1735.319 3313.553 460.594 3192.702 −41.692 

4100 1010.052 2588.635 1755.829 3414.508 457.745 3261.040 −41.545 

4200 1011.002 2612.987 1775.948 3515.561 454.564 3329.444 −41.407 

4300 1011.890 2636.787 1795.692 3616.706 451.037 3397.842 −41.275 

4400 1012.721 2660.059 1815.073 3717.937 447.174 3466.414 −41.151 

4500 1013.499 2682.827 1834.105 3819.248 442.988 3535.133 −41.034 

4600 1014.229 2705.110 1852.798 3920.635 438.428 3603.954 −40.923 

4700 1014.915 2726.930 1871.166 4022.093 433.510 3672.769 −40.817 

4800 1015.559 2748.304 1889.217 4123.617 428.278 3741.794 −40.718 

4900 1016.167 2769.251 1906.964 4225.203 422.661 3810.802 −40.623 

5000 1016.739 2789.786 1924.416 4326.849 416.748 3880.109 −40.534 

607
 
3.296. Benzo[a]naphtho[1,2-h]anthracene
 

Other names: Dibenzo[a,k]tetraphene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 18429-26-0 

Point Group: C1 

Length: 16.30 Å 

Width: 10.15 Å 

Breadth: 4.967 Å 

L/B Ratio: 1.606 

Cartesian coordinates:

C -5.5933 1.2687 -0.1384 C 0.4501 -2.9109 0.1887 H -6.4566 -1.9432 0.5607

C -6.3916 0.1756 0.1266 C 1.7826 -3.0524 0.0065 H -3.9731 -2.2118 0.4848

C -5.8139 -1.0816 0.3526 C 2.1146 -0.6079 -0.0089 H -1.3671 3.0102 -0.7112

C -4.4440 -1.2318 0.3125 C 2.6306 -1.9022 -0.1199 H -3.8363 3.2340 -0.6427

C -4.1924 1.1312 -0.1823 C 4.0216 -2.1255 -0.3532 H -2.1656 -2.3879 0.3453

C -3.6115 -0.1278 0.0465 C 4.8857 -1.0814 -0.4232 H 0.6086 1.6635 -0.4920

C -2.0065 2.1457 -0.4979 C 3.0584 0.4817 0.1121 H -0.1995 -3.7808 0.3385

C -3.3514 2.2678 -0.4613 C 4.4249 0.2423 -0.1519 H 2.2450 -4.0460 -0.0235

C -1.3691 0.8747 -0.2550 C 5.3641 1.3014 -0.0970 H 4.3722 -3.1549 -0.4925

C -2.1681 -0.2651 0.0032 C 4.9736 2.5601 0.2815 H 5.9467 -1.2373 -0.6493

C -1.5413 -1.4940 0.1821 C 3.6328 2.7904 0.6406 H 6.4108 1.0951 -0.3488

C 0.0195 0.7619 -0.2691 C 2.7067 1.7808 0.5592 H 5.6952 3.3820 0.3244

C 0.6687 -0.4561 -0.0246 H -6.0417 2.2526 -0.3172 H 3.3352 3.7836 0.9932

C -0.1470 -1.6076 0.1372 H -7.4806 0.2838 0.1610 H 1.6723 1.9853 0.8675

608
 
Table 3.296: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[1,2­

h]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.486 437.566 437.566 ∞

100 108.882 351.160 778.148 −42.699 464.377 512.318 −267.602 

200 213.436 456.854 591.123 −26.854 450.195 565.909 −147.797 

250 274.598 510.999 569.657 −14.665 443.520 595.611 −124.444 

298.15 334.393 564.488 564.488 0.000 437.566 625.458 −109.575 

300 336.665 566.564 564.495 0.621 437.347 626.622 −109.102 

350 396.460 622.996 568.815 18.963 431.852 658.615 −98.291 

400 451.980 679.615 579.128 40.195 427.075 691.336 −90.277 

450 502.319 735.809 593.421 64.075 422.939 724.621 −84.110 

500 547.352 791.110 610.434 90.338 419.358 758.357 −79.223 

600 622.962 897.860 649.521 149.003 413.563 826.732 −71.972 

700 682.882 998.563 692.266 214.408 409.366 895.952 −66.855 

800 731.057 1093.007 736.520 285.189 406.577 965.660 −63.050 

900 770.417 1181.460 781.098 360.327 405.013 1035.637 −60.106 

1000 803.011 1264.371 825.324 439.048 404.504 1105.743 −57.757 

1100 830.286 1342.223 868.812 520.752 404.852 1175.865 −55.836 

1200 853.303 1415.482 911.346 604.963 405.913 1245.906 −54.232 

1300 872.861 1484.576 952.808 691.297 407.506 1315.847 −52.870 

1400 889.580 1549.889 993.146 779.441 409.497 1385.654 −51.698 

1500 903.953 1611.766 1032.343 869.135 411.804 1455.308 −50.677 

1600 916.372 1670.512 1070.408 960.166 414.297 1524.792 −49.778 

1700 927.157 1726.398 1107.366 1052.355 416.902 1594.093 −48.980 

1800 936.567 1779.665 1143.248 1145.552 419.544 1663.302 −48.267 

1900 944.814 1830.529 1178.092 1239.630 422.192 1732.313 −47.624 

2000 952.073 1879.180 1211.939 1334.482 424.790 1801.211 −47.042 

2100 958.490 1925.790 1244.830 1430.017 427.263 1869.967 −46.512 

2200 964.184 1970.513 1276.806 1526.156 429.608 1938.612 −46.028 

2300 969.256 2013.487 1307.907 1622.833 431.819 2007.152 −45.583 

2400 973.791 2054.835 1338.173 1719.989 433.827 2075.553 −45.172 

2500 977.859 2094.672 1367.641 1817.575 435.644 2143.985 −44.795 

2600 981.520 2133.096 1396.347 1915.547 437.232 2212.235 −44.443 

2700 984.825 2170.202 1424.325 2013.867 438.596 2280.497 −44.118 

2800 987.818 2206.073 1451.608 2112.502 439.710 2348.736 −43.815 

2900 990.536 2240.785 1478.226 2211.422 440.546 2416.887 −43.532 

3000 993.011 2274.408 1504.208 2310.601 441.145 2485.039 −43.267 

3100 995.270 2307.006 1529.581 2410.017 441.433 2553.103 −43.019 

3200 997.337 2338.638 1554.373 2509.649 441.449 2621.232 −42.786 

3300 999.233 2369.357 1578.606 2609.478 441.175 2689.402 −42.569 

3400 1000.976 2399.213 1602.304 2709.490 440.584 2757.503 −42.363 

3500 1002.582 2428.253 1625.490 2809.669 439.681 2825.608 −42.169 

3600 1004.064 2456.517 1648.183 2910.002 438.487 2893.826 −41.987 

3700 1005.435 2484.046 1670.404 3010.478 436.970 2962.100 −41.817 

3800 1006.705 2510.877 1692.170 3111.086 435.106 3030.359 −41.654 

3900 1007.884 2537.042 1713.499 3211.816 432.934 3098.624 −41.501 

4000 1008.981 2562.573 1734.408 3312.660 430.438 3167.081 −41.357 

4100 1010.002 2587.500 1754.913 3413.610 427.584 3235.533 −41.220 

4200 1010.955 2611.850 1775.027 3514.658 424.398 3304.051 −41.091 

4300 1011.845 2635.649 1794.766 3615.799 420.867 3372.562 −40.968 

4400 1012.677 2658.921 1814.142 3717.025 416.999 3441.248 −40.852 

4500 1013.457 2681.687 1833.169 3818.332 412.809 3510.081 −40.743 

4600 1014.189 2703.970 1851.858 3919.715 408.245 3579.016 −40.640 

4700 1014.876 2725.789 1870.221 4021.169 403.323 3647.945 −40.542 

4800 1015.522 2747.162 1888.269 4122.689 398.087 3717.084 −40.449 

4900 1016.131 2768.108 1906.012 4224.272 392.466 3786.206 −40.361 

5000 1016.704 2788.642 1923.460 4325.914 386.550 3855.628 −40.279 

609
 
3.297. Benzo[a]picene
 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-45-1 

Point Group: C1 

Length: 16.23 Å 

Width: 9.985 Å 

Breadth: 4.809 Å 

L/B Ratio: 1.625 

Cartesian coordinates:

C 5.3845 2.1485 -0.2798 C -0.2380 -2.5768 0.1462 H 6.5090 -0.9978 0.4073

C 6.2837 1.0984 -0.0150 C -1.5608 -2.8537 0.0051 H 3.3178 2.7191 -0.5304

C 5.8152 -0.1748 0.2017 C -2.1070 -0.4588 -0.0436 H 4.6427 -2.5663 0.5826

C 4.0327 1.9085 -0.3219 C -2.5108 -1.7992 -0.1137 H 2.2080 -3.0305 0.5117

C 3.5251 0.6070 -0.0996 C -3.8843 -2.1496 -0.3133 H -0.8634 1.9275 -0.6309

C 4.4265 -0.4402 0.1620 C -4.8366 -1.1892 -0.3878 H 1.5577 2.3631 -0.6452

C 3.9250 -1.7622 0.3834 C -3.1468 0.5451 0.0798 H 0.4950 -3.3845 0.2909

C 2.5917 -2.0125 0.3458 C -4.4902 0.1788 -0.1513 H -1.9185 -3.8900 -0.0010

C 2.1108 0.3298 -0.1330 C -5.5197 1.1470 -0.0911 H -4.1426 -3.2093 -0.4245

C 1.6446 -0.9676 0.0918 C -5.2381 2.4433 0.2623 H -5.8839 -1.4416 -0.5892

C -0.1682 1.1112 -0.3918 C -3.9189 2.7994 0.5895 H -6.5484 0.8431 -0.3169

C 1.1701 1.3593 -0.4112 C -2.9057 1.8750 0.5020 H -6.0314 3.1961 0.3091

C -0.6907 -0.1837 -0.0979 H 5.7727 3.1576 -0.4522 H -3.7044 3.8206 0.9215

C 0.2321 -1.2342 0.0619 H 7.3582 1.3065 0.0157 H -1.8882 2.1785 0.7834

610
 
Table 3.297: Table of thermodynamic data as a function of temperature for Benzo[a]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.706 438.480 438.480 ∞

100 109.720 353.450 781.781 −42.833 465.157 512.869 −267.890 

200 214.109 459.683 594.239 −26.911 451.051 566.200 −147.873 

250 275.181 513.968 572.731 −14.691 444.408 595.757 −124.474 

298.15 334.900 567.554 567.554 0.000 438.480 625.458 −109.575 

300 337.170 569.632 567.560 0.622 438.262 626.617 −109.101 

350 396.903 626.137 571.886 18.988 432.790 658.454 −98.267 

400 452.373 682.812 582.211 40.240 428.035 691.016 −90.236 

450 502.670 739.050 596.520 64.139 423.917 724.141 −84.054 

500 547.663 794.386 613.549 90.419 420.353 757.714 −79.156 

600 623.194 901.185 652.667 149.111 414.585 825.758 −71.887 

700 683.039 1001.919 695.440 214.535 410.408 894.645 −66.758 

800 731.146 1096.379 739.718 285.328 407.631 964.016 −62.942 

900 770.449 1184.839 784.315 360.472 406.072 1033.655 −59.991 

1000 802.998 1267.751 828.557 439.194 405.564 1103.423 −57.636 

1100 830.242 1345.600 872.059 520.895 405.909 1173.208 −55.710 

1200 853.236 1418.854 914.604 605.101 406.965 1242.911 −54.101 

1300 872.778 1487.942 956.075 691.427 408.550 1312.515 −52.736 

1400 889.488 1553.249 996.419 779.562 410.532 1381.985 −51.561 

1500 903.855 1615.120 1035.622 869.247 412.829 1451.304 −50.538 

1600 916.273 1673.859 1073.691 960.268 415.313 1520.453 −49.637 

1700 927.057 1729.739 1110.652 1052.447 417.907 1589.420 −48.836 

1800 936.469 1783.000 1146.537 1145.634 420.540 1658.295 −48.121 

1900 944.718 1833.858 1181.384 1239.702 423.178 1726.973 −47.477 

2000 951.981 1882.505 1215.232 1334.545 425.767 1795.538 −46.894 

2100 958.401 1929.111 1248.125 1430.070 428.231 1863.962 −46.363 

2200 964.098 1973.829 1280.102 1526.201 430.567 1932.275 −45.877 

2300 969.174 2016.799 1311.204 1622.869 432.770 2000.483 −45.431 

2400 973.713 2058.145 1341.471 1720.018 434.770 2068.554 −45.020 

2500 977.784 2097.978 1370.939 1817.596 436.578 2136.654 −44.642 

2600 981.448 2136.400 1399.645 1915.561 438.159 2204.574 −44.290 

2700 984.757 2173.503 1427.624 2013.874 439.516 2272.506 −43.963 

2800 987.753 2209.371 1454.906 2112.502 440.624 2340.415 −43.660 

2900 990.474 2244.081 1481.524 2211.415 441.454 2408.236 −43.376 

3000 992.952 2277.702 1507.506 2310.589 442.047 2476.059 −43.111 

3100 995.214 2310.298 1532.879 2409.999 442.329 2543.793 −42.862 

3200 997.283 2341.928 1557.670 2509.625 442.339 2611.593 −42.629 

3300 999.182 2372.646 1581.903 2609.450 442.060 2679.435 −42.411 

3400 1000.927 2402.501 1605.602 2709.456 441.465 2747.207 −42.205 

3500 1002.535 2431.538 1628.787 2809.630 440.557 2814.983 −42.010 

3600 1004.020 2459.802 1651.480 2909.959 439.358 2882.873 −41.829 

3700 1005.392 2487.330 1673.700 3010.431 437.837 2950.818 −41.657 

3800 1006.665 2514.159 1695.466 3111.034 435.969 3018.749 −41.495 

3900 1007.845 2540.323 1716.795 3211.761 433.793 3086.686 −41.341 

4000 1008.944 2565.854 1737.703 3312.601 431.293 3154.815 −41.197 

4100 1009.966 2590.780 1758.207 3413.547 428.435 3222.939 −41.060 

4200 1010.920 2615.129 1778.321 3514.592 425.246 3291.129 −40.930 

4300 1011.812 2638.927 1798.060 3615.729 421.711 3359.312 −40.807 

4400 1012.645 2662.198 1817.436 3716.952 417.840 3427.670 −40.691 

4500 1013.427 2684.964 1836.462 3818.256 413.646 3496.175 −40.582 

4600 1014.159 2707.246 1855.151 3919.636 409.080 3564.782 −40.479 

4700 1014.848 2729.064 1873.514 4021.086 404.155 3633.384 −40.380 

4800 1015.495 2750.437 1891.561 4122.604 398.916 3702.196 −40.287 

4900 1016.105 2771.382 1909.303 4224.184 393.293 3770.991 −40.198 

5000 1016.679 2791.916 1926.751 4325.824 387.374 3840.085 −40.116 

611
 
3.298. Dibenzo[c,l]chrysene
 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 42850-69-1 

Point Group: C2h 

Length: 15.73 Å 

Width: 9.358 Å 

Breadth: 4.686 Å 

L/B Ratio: 1.680 

Cartesian coordinates:

C -3.4355 -1.5524 0.3510 C 0.5508 -2.4279 -0.4144 H -6.8100 -1.7006 -0.0304

C -4.7062 -2.0769 0.3320 C -0.5984 -1.7035 -0.4603 H -6.4641 0.7322 -0.4268

C -5.8068 -1.2649 0.0128 C 1.7909 -1.7963 -0.1257 H -5.0538 2.6668 -0.4374

C -5.6124 0.0751 -0.2158 C 1.8612 -0.4010 -0.0226 H -2.8288 3.7062 -0.0238

C -3.1867 -0.1926 0.0461 C 4.1658 -2.0534 0.2473 H -0.5436 3.5035 0.6313

C -4.3138 0.6322 -0.1615 C 2.9516 -2.6170 0.0425 H 1.5285 2.1966 0.7752

C -4.1657 2.0534 -0.2478 C 4.3140 -0.6323 0.1594 H 0.5430 -3.5036 -0.6264

C -2.9520 2.6171 -0.0402 C 3.1867 0.1927 -0.0457 H -1.5288 -2.1964 -0.7727

C -1.8613 0.4014 0.0248 C 3.4355 1.5527 -0.3503 H 5.0542 -2.6669 0.4358

C -1.7913 1.7966 0.1288 C 4.7063 2.0766 -0.3344 H 2.8280 -3.7060 0.0279

C -0.5514 2.4280 0.4181 C 5.8076 1.2640 -0.0189 H 2.5993 2.2088 -0.6269

C 0.5979 1.7039 0.4630 C 5.6131 -0.0758 0.2101 H 4.8686 3.1325 -0.5752

C -0.6193 -0.3252 -0.0971 H -2.6000 -2.2079 0.6308 H 6.8110 1.6994 0.0212

C 0.6192 0.3256 0.0993 H -4.8688 -3.1327 0.5728 H 6.4650 -0.7333 0.4191

612
 
Table 3.298: Table of thermodynamic data as a function of temperature for Dibenzo[c,l]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.418 471.642 471.642 ∞

100 108.167 344.642 771.301 −42.666 498.486 547.079 −285.759 

200 213.307 450.022 584.335 −26.863 484.262 601.343 −157.051 

250 274.700 504.163 562.860 −14.674 477.586 631.386 −131.918 

298.15 334.681 557.687 557.687 0.000 471.642 661.562 −115.900 

300 336.960 559.764 557.693 0.621 471.424 662.739 −115.391 

350 396.910 616.254 562.018 18.983 465.947 695.070 −103.731 

400 452.542 672.941 572.342 40.240 461.196 728.126 −95.082 

450 502.951 729.206 586.651 64.149 457.090 761.743 −88.419 

500 548.015 784.575 603.684 90.445 453.542 795.808 −83.136 

600 623.606 891.445 642.818 149.176 447.813 864.830 −75.289 

700 683.447 992.242 685.611 214.642 443.676 934.687 −69.746 

800 731.525 1086.755 729.911 285.475 440.939 1005.023 −65.620 

900 770.791 1175.258 774.531 360.654 439.417 1075.623 −62.426 

1000 803.303 1258.204 818.796 439.409 438.941 1146.347 −59.878 

1100 830.511 1336.081 862.318 521.139 439.315 1217.085 −57.793 

1200 853.474 1409.357 904.882 605.370 440.396 1287.739 −56.053 

1300 872.989 1478.462 946.371 691.719 442.003 1358.292 −54.576 

1400 889.676 1543.784 986.732 779.873 444.006 1428.709 −53.305 

1500 904.023 1605.667 1025.950 869.576 446.320 1498.974 −52.198 

1600 916.423 1664.417 1064.034 960.613 448.820 1569.068 −51.224 

1700 927.193 1720.305 1101.008 1052.806 451.429 1638.978 −50.359 

1800 936.591 1773.574 1136.904 1146.006 454.074 1708.796 −49.587 

1900 944.829 1824.439 1171.762 1240.086 456.724 1778.416 −48.891 

2000 952.082 1873.090 1205.621 1334.939 459.324 1847.923 −48.262 

2100 958.493 1919.701 1238.523 1430.474 461.797 1917.288 −47.689 

2200 964.183 1964.424 1270.509 1526.614 464.142 1986.542 −47.166 

2300 969.252 2007.398 1301.619 1623.290 466.353 2055.690 −46.685 

2400 973.785 2048.746 1331.893 1720.446 468.361 2124.701 −46.242 

2500 977.851 2088.582 1361.369 1818.032 470.176 2193.741 −45.835 

2600 981.510 2127.006 1390.082 1916.003 471.763 2262.601 −45.455 

2700 984.815 2164.112 1418.067 2014.322 473.126 2331.472 −45.104 

2800 987.807 2199.982 1445.355 2112.956 474.240 2400.320 −44.778 

2900 990.524 2234.694 1471.979 2211.874 475.075 2469.080 −44.472 

3000 992.999 2268.317 1497.966 2311.052 475.673 2537.841 −44.187 

3100 995.258 2300.914 1523.344 2410.467 475.959 2606.514 −43.919 

3200 997.325 2332.545 1548.140 2510.098 475.974 2675.252 −43.668 

3300 999.221 2363.264 1572.378 2609.926 475.698 2744.032 −43.434 

3400 1000.964 2393.120 1596.080 2709.937 475.107 2812.742 −43.212 

3500 1002.570 2422.159 1619.269 2810.114 474.203 2881.457 −43.002 

3600 1004.053 2450.424 1641.966 2910.447 473.007 2950.284 −42.807 

3700 1005.424 2477.952 1664.190 3010.921 471.490 3019.167 −42.622 

3800 1006.694 2504.782 1685.959 3111.528 469.624 3088.035 −42.447 

3900 1007.874 2530.947 1707.292 3212.257 467.451 3156.910 −42.281 

4000 1008.970 2556.478 1728.203 3313.100 464.954 3225.977 −42.126 

4100 1009.992 2581.405 1748.710 3414.049 462.099 3295.038 −41.978 

4200 1010.945 2605.755 1768.827 3515.096 458.912 3364.165 −41.839 

4300 1011.835 2629.554 1788.569 3616.235 455.380 3433.286 −41.705 

4400 1012.668 2652.825 1807.947 3717.461 451.511 3502.582 −41.580 

4500 1013.448 2675.591 1826.976 3818.767 447.320 3572.024 −41.462 

4600 1014.180 2697.874 1845.668 3920.149 442.755 3641.568 −41.350 

4700 1014.867 2719.692 1864.033 4021.602 437.832 3711.107 −41.243 

4800 1015.514 2741.066 1882.082 4123.121 432.595 3780.856 −41.143 

4900 1016.123 2762.011 1899.827 4224.703 426.974 3850.588 −41.047 

5000 1016.696 2782.545 1917.277 4326.344 421.057 3920.619 −40.958 

613
 
3.299. Naphtho[1,2-c]chrysene
 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-46-2 

Point Group: C2 

Length: 16.77 Å 

Width: 9.380 Å 

Breadth: 4.957 Å 

L/B Ratio: 1.788 

Cartesian coordinates:

C 6.1548 -0.1090 0.2962 C -2.4034 -2.1441 -0.2289 H 5.0964 3.0311 -0.5095

C 6.2138 1.2660 -0.0001 C -1.2155 -2.7975 -0.1391 H 4.8958 -1.8389 0.5426

C 5.0618 1.9612 -0.2748 C -2.4608 -0.7300 -0.0687 H 2.6730 3.0568 -0.8585

C 4.9476 -0.7634 0.3155 C -1.2781 0.0028 0.1095 H 0.4923 1.9420 -0.7413

C 3.7438 -0.0694 0.0441 C -1.4011 1.3808 0.4846 H 1.1712 -3.8917 0.1904

C 3.8106 1.3016 -0.2570 C -2.6043 2.0045 0.5591 H 3.3440 -2.6929 0.3885

C 2.6042 2.0045 -0.5591 C -3.7438 -0.0695 -0.0441 H -3.3441 -2.6926 -0.3885

C 1.4011 1.3806 -0.4844 C -3.8106 1.3015 0.2570 H -1.1712 -3.8917 -0.1904

C 2.4608 -0.7300 0.0687 C -5.0617 1.9612 0.2748 H -0.4916 1.9411 0.7413

C 1.2781 0.0027 -0.1095 C -6.2138 1.2660 -0.0000 H -2.6730 3.0567 0.8586

C 1.2155 -2.7975 0.1391 C -6.1548 -0.1090 -0.2963 H -5.0963 3.0311 0.5095

C 2.4034 -2.1441 0.2289 C -4.9477 -0.7634 -0.3156 H -7.1843 1.7726 0.0100

C 0.0000 -2.0673 0.0000 H 7.0810 -0.6519 0.5111 H -7.0810 -0.6519 -0.5112

C -0.0000 -0.6614 0.0000 H 7.1843 1.7726 -0.0101 H -4.8954 -1.8389 -0.5426

614
 
Table 3.299: Table of thermodynamic data as a function of temperature for Naphtho[1,2-c]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.686 439.633 439.633 ∞

100 109.602 346.744 775.003 −42.826 466.317 514.700 −268.846 

200 214.082 452.918 587.478 −26.912 452.203 568.705 −148.527 

250 275.192 507.202 565.969 −14.692 445.559 598.600 −125.068 

298.15 334.931 560.791 560.791 0.000 439.633 628.627 −110.131 

300 337.201 562.869 560.797 0.622 439.415 629.799 −109.655 

350 396.941 619.380 565.123 18.990 433.945 661.974 −98.792 

400 452.412 676.060 575.450 40.244 429.191 694.874 −90.739 

450 502.706 732.303 589.760 64.144 425.075 728.336 −84.541 

500 547.696 787.642 606.790 90.426 421.513 762.246 −79.630 

600 623.223 894.447 645.911 149.121 415.748 830.965 −72.340 

700 683.065 995.185 688.687 214.548 411.573 900.524 −67.197 

800 731.172 1089.648 732.968 285.344 408.799 970.569 −63.370 

900 770.476 1178.112 777.567 360.490 407.243 1040.881 −60.410 

1000 803.026 1261.027 821.812 439.215 406.738 1111.322 −58.048 

1100 830.269 1338.878 865.315 520.919 407.086 1181.778 −56.117 

1200 853.263 1412.135 907.862 605.128 408.145 1252.154 −54.504 

1300 872.805 1481.225 949.335 691.457 409.732 1322.430 −53.135 

1400 889.514 1546.534 989.681 779.594 411.717 1392.572 −51.956 

1500 903.880 1608.406 1028.885 869.282 414.017 1462.562 −50.930 

1600 916.296 1667.147 1066.956 960.305 416.502 1532.382 −50.026 

1700 927.080 1723.028 1103.918 1052.487 419.100 1602.020 −49.223 

1800 936.490 1776.291 1139.805 1145.676 421.735 1671.566 −48.507 

1900 944.738 1827.150 1174.652 1239.746 424.375 1740.915 −47.860 

2000 952.000 1875.797 1208.502 1334.590 426.965 1810.150 −47.275 

2100 958.419 1922.404 1241.396 1430.118 429.431 1879.245 −46.743 

2200 964.115 1967.124 1273.374 1526.250 431.769 1948.229 −46.256 

2300 969.190 2010.095 1304.477 1622.920 433.973 2017.108 −45.809 

2400 973.728 2051.441 1334.745 1720.070 435.975 2085.849 −45.396 

2500 977.798 2091.274 1364.214 1817.650 437.785 2154.620 −45.017 

2600 981.462 2129.697 1392.921 1915.616 439.367 2223.210 −44.664 

2700 984.770 2166.800 1420.900 2013.931 440.726 2291.812 −44.337 

2800 987.765 2202.669 1448.184 2112.560 441.835 2360.391 −44.033 

2900 990.486 2237.379 1474.802 2211.475 442.666 2428.883 −43.748 

3000 992.963 2271.001 1500.785 2310.649 443.260 2497.375 −43.482 

3100 995.224 2303.597 1526.159 2410.060 443.543 2565.780 −43.232 

3200 997.293 2335.228 1550.950 2509.687 443.554 2634.250 −42.999 

3300 999.191 2365.945 1575.184 2609.513 443.276 2702.761 −42.780 

3400 1000.936 2395.801 1598.883 2709.520 442.681 2771.204 −42.573 

3500 1002.544 2424.839 1622.069 2809.696 441.775 2839.650 −42.379 

3600 1004.028 2453.102 1644.762 2910.025 440.576 2908.209 −42.196 

3700 1005.400 2480.631 1666.983 3010.497 439.056 2976.825 −42.024 

3800 1006.672 2507.460 1688.749 3111.102 437.189 3045.425 −41.861 

3900 1007.852 2533.624 1710.078 3211.829 435.014 3114.032 −41.707 

4000 1008.950 2559.155 1730.987 3312.669 432.514 3182.831 −41.563 

4100 1009.973 2584.081 1751.492 3413.616 429.657 3251.625 −41.425 

4200 1010.926 2608.431 1771.606 3514.662 426.469 3320.485 −41.295 

4300 1011.817 2632.229 1791.345 3615.799 422.934 3389.338 −41.171 

4400 1012.651 2655.500 1810.722 3717.023 419.064 3458.366 −41.055 

4500 1013.432 2678.266 1829.748 3818.328 414.871 3527.541 −40.946 

4600 1014.165 2700.548 1848.437 3919.708 410.305 3596.818 −40.842 

4700 1014.853 2722.366 1866.800 4021.159 405.380 3666.089 −40.743 

4800 1015.500 2743.739 1884.848 4122.677 400.142 3735.571 −40.650 

4900 1016.109 2764.684 1902.591 4224.258 394.519 3805.035 −40.561 

5000 1016.684 2785.218 1920.039 4325.898 388.601 3874.800 −40.479 

615
 
3.300. Naphtho[2,1-b]chrysene
 

Other names: Dibenzo[c,m]tetraphene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-43-9 

Point Group: Cs 

Length: 16.62 Å 

Width: 9.513 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.747 

Cartesian coordinates:

C 5.8299 -2.1081 0.0000 C -1.2043 2.6566 0.0000 H 2.4322 -2.4635 0.0000

C 5.9136 -0.7314 0.0000 C -2.4330 2.0858 0.0000 H 4.5212 -3.8311 0.0000

C 3.4232 -1.9838 0.0000 C -1.4619 -0.1577 0.0000 H 5.8208 1.9493 0.0000

C 4.5775 -2.7378 0.0000 C -2.5905 0.6601 0.0000 H 3.7693 3.3447 0.0000

C 3.4866 -0.5772 0.0000 C -2.8519 -2.1477 0.0000 H 1.3401 3.5277 0.0000

C 4.7433 0.0518 0.0000 C -1.6179 -1.5773 0.0000 H 0.9272 -1.4508 0.0000

C 4.8252 1.4907 0.0000 C -4.0262 -1.3346 0.0000 H -1.0890 3.7466 0.0000

C 3.7085 2.2502 0.0000 C -3.9018 0.0675 0.0000 H -3.3469 2.6997 0.0000

C 2.2817 0.2325 0.0000 C -5.0781 0.8574 0.0000 H -2.9678 -3.2376 0.0000

C 2.3989 1.6461 0.0000 C -6.3172 0.2686 0.0000 H -0.7059 -2.1942 0.0000

C 1.2510 2.4341 0.0000 C -6.4373 -1.1356 0.0000 H -4.9715 1.9528 0.0000

C 1.0167 -0.3475 0.0000 C -5.3142 -1.9240 0.0000 H -7.2226 0.8842 0.0000

C -0.1437 0.4362 0.0000 H 6.7406 -2.7159 0.0000 H -7.4340 -1.5887 0.0000

C -0.0201 1.8459 0.0000 H 6.8910 -0.2355 0.0000 H -5.3985 -3.0167 0.0000

616
 
Table 3.300: Table of thermodynamic data as a function of temperature for Naphtho[2,1-b]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.080 414.837 414.837 ∞

100 111.331 358.331 788.701 −43.037 441.310 488.534 −255.179 

200 215.062 465.435 600.402 −26.993 427.326 541.325 −141.377 

250 276.011 519.918 578.833 −14.729 420.727 570.588 −119.215 

298.15 335.644 573.642 573.642 0.000 414.837 600.000 −105.115 

300 337.911 575.725 573.649 0.623 414.621 601.148 −104.667 

350 397.555 632.338 577.983 19.024 409.184 632.678 −94.420 

400 452.938 689.094 588.327 40.307 404.458 664.927 −86.829 

450 503.154 745.394 602.658 64.231 400.367 697.736 −80.989 

500 548.078 800.777 619.710 90.534 396.825 730.991 −76.364 

600 623.511 907.642 658.872 149.262 391.094 798.392 −69.505 

700 683.300 1008.421 701.685 214.715 386.945 866.630 −64.667 

800 731.379 1102.913 745.997 285.533 384.192 935.350 −61.071 

900 770.667 1191.400 790.624 360.699 382.656 1004.335 −58.289 

1000 803.206 1274.335 834.893 439.442 382.170 1073.445 −56.070 

1100 830.442 1352.203 878.418 521.164 382.535 1142.570 −54.255 

1200 853.427 1425.474 920.983 605.389 383.610 1211.613 −52.739 

1300 872.961 1494.577 962.473 691.734 385.214 1280.554 −51.452 

1400 889.662 1559.897 1002.835 779.887 387.214 1349.360 −50.344 

1500 904.020 1621.779 1042.054 869.589 389.528 1418.013 −49.379 

1600 916.429 1680.529 1080.138 960.626 392.028 1486.496 −48.528 

1700 927.205 1736.418 1117.112 1052.820 394.638 1554.795 −47.772 

1800 936.607 1789.688 1153.010 1146.021 397.285 1623.002 −47.097 

1900 944.848 1840.553 1187.868 1240.103 399.936 1691.010 −46.488 

2000 952.103 1889.206 1221.727 1334.958 402.538 1758.905 −45.937 

2100 958.516 1935.818 1254.629 1430.496 405.013 1826.659 −45.435 

2200 964.207 1980.542 1286.616 1526.637 407.361 1894.302 −44.976 

2300 969.276 2023.516 1317.727 1623.316 409.574 1961.838 −44.554 

2400 973.808 2064.866 1348.002 1720.475 411.584 2029.237 −44.164 

2500 977.874 2104.703 1377.478 1818.062 413.402 2096.665 −43.807 

2600 981.534 2143.128 1406.191 1916.036 414.991 2163.912 −43.473 

2700 984.838 2180.235 1434.176 2014.357 416.357 2231.171 −43.164 

2800 987.829 2216.106 1461.465 2112.993 417.472 2298.407 −42.876 

2900 990.546 2250.818 1488.089 2211.914 418.309 2365.555 −42.607 

3000 993.020 2284.442 1514.077 2311.094 418.910 2432.703 −42.356 

3100 995.278 2317.040 1539.456 2410.511 419.198 2499.764 −42.120 

3200 997.344 2348.672 1564.252 2510.143 419.215 2566.889 −41.899 

3300 999.240 2379.391 1588.490 2609.974 418.941 2634.056 −41.693 

3400 1000.982 2409.248 1612.193 2709.986 418.352 2701.154 −41.497 

3500 1002.588 2438.287 1635.383 2810.166 417.449 2768.255 −41.313 

3600 1004.070 2466.552 1658.080 2910.500 416.255 2835.470 −41.141 

3700 1005.440 2494.081 1680.304 3010.976 414.739 2902.740 −40.979 

3800 1006.710 2520.912 1702.074 3111.584 412.876 2969.996 −40.825 

3900 1007.889 2547.077 1723.406 3212.315 410.704 3037.257 −40.679 

4000 1008.985 2572.608 1744.319 3313.159 408.209 3104.711 −40.543 

4100 1010.006 2597.536 1764.826 3414.109 405.355 3172.159 −40.413 

4200 1010.958 2621.886 1784.943 3515.158 402.170 3239.674 −40.290 

4300 1011.848 2645.685 1804.685 3616.299 398.639 3307.181 −40.173 

4400 1012.680 2668.956 1824.064 3717.526 394.771 3374.864 −40.064 

4500 1013.460 2691.723 1843.093 3818.833 390.581 3442.693 −39.961 

4600 1014.192 2714.006 1861.785 3920.216 386.018 3510.624 −39.864 

4700 1014.879 2735.825 1880.150 4021.670 381.096 3578.550 −39.770 

4800 1015.525 2757.198 1898.200 4123.191 375.860 3646.685 −39.683 

4900 1016.133 2778.144 1915.945 4224.774 370.239 3714.804 −39.599 

5000 1016.707 2798.678 1933.395 4326.416 364.324 3783.222 −39.522 

617
 
3.301. Dibenzo[b,l]chrysene
 

Other names: Naphtho[2,1-c]tetraphene 

Phenanthro[3,4-a]anthracene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 58029-38-2 

Point Group: C1 

Length: 16.79 Å 

Width: 9.369 Å 

Breadth: 4.944 Å 

L/B Ratio: 1.793 

Cartesian coordinates:

C 6.4444 -0.7920 0.3879 C -1.1597 -2.6891 -0.0086 H 5.7001 2.4792 -0.2818

C 6.6331 0.5955 0.1415 C 0.0957 -2.1603 0.0645 H 5.0378 -2.3981 0.5849

C 5.5647 1.4087 -0.0910 C -2.2912 -1.8384 -0.0902 H 3.2653 2.7627 -0.5239

C 5.1924 -1.3298 0.3957 C -2.1444 -0.4408 -0.0564 H 2.6073 -2.1144 0.3495

C 4.0497 -0.5053 0.1560 C -4.7006 -1.6816 -0.2750 H 0.8564 3.0260 -0.8543

C 4.2381 0.8768 -0.0903 C -3.5838 -2.4438 -0.2273 H -1.4159 2.1201 -0.7379

C 3.1212 1.6928 -0.3295 C -4.6100 -0.2662 -0.0712 H -1.3096 -3.7750 0.0082

C 2.7512 -1.0385 0.1613 C -3.3528 0.3513 0.0991 H 0.9769 -2.8096 0.1797

C 1.6433 -0.2302 -0.0676 C -3.3509 1.7089 0.4968 H -5.6890 -2.1295 -0.4290

C 1.8404 1.1547 -0.3209 C -4.5174 2.4278 0.6165 H -3.6413 -3.5351 -0.3139

C 0.6901 1.9770 -0.5824 C -5.7560 1.8234 0.3498 H -2.3988 2.2041 0.7305

C -0.5601 1.4705 -0.5083 C -5.8003 0.4898 0.0223 H -4.4862 3.4774 0.9273

C 0.2906 -0.7611 -0.0496 H 7.3233 -1.4189 0.5709 H -6.6755 2.4128 0.4215

C -0.8153 0.0914 -0.1750 H 7.6518 0.9971 0.1423 H -6.7612 -0.0067 -0.1560

618
 
Table 3.301: Table of thermodynamic data as a function of temperature for Dibenzo[b,l]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.561 448.015 448.015 ∞

100 108.880 350.865 778.770 −42.791 474.734 522.705 −273.027 

200 213.944 456.742 591.323 −26.916 460.581 576.318 −150.516 

250 275.247 511.017 569.808 −14.698 453.935 606.022 −126.619 

298.15 335.114 564.627 564.627 0.000 448.015 635.865 −111.399 

300 337.387 566.707 564.634 0.622 447.797 637.029 −110.914 

350 397.199 623.253 568.963 19.001 442.338 669.012 −99.843 

400 452.699 679.969 579.296 40.269 437.598 701.717 −91.633 

450 503.000 736.246 593.615 64.184 433.497 734.983 −85.313 

500 547.984 791.617 610.655 90.481 429.949 768.695 −80.303 

600 623.495 898.472 649.799 149.204 424.213 837.014 −72.867 

700 683.326 999.251 692.598 214.657 420.064 906.169 −67.618 

800 731.427 1093.749 736.900 285.479 417.316 975.805 −63.712 

900 770.727 1182.243 781.520 360.651 415.785 1045.706 −60.690 

1000 803.272 1265.183 825.783 439.400 415.305 1115.731 −58.279 

1100 830.510 1343.058 869.305 521.128 415.677 1185.772 −56.306 

1200 853.495 1416.335 911.868 605.360 416.759 1255.728 −54.659 

1300 873.027 1485.443 953.357 691.713 418.369 1325.583 −53.261 

1400 889.725 1550.769 993.718 779.872 420.376 1395.302 −52.058 

1500 904.080 1612.655 1032.935 869.580 422.696 1464.868 −51.010 

1600 916.485 1671.409 1071.019 960.623 425.202 1534.263 −50.088 

1700 927.258 1727.301 1107.994 1052.822 427.817 1603.474 −49.268 

1800 936.657 1780.574 1143.891 1146.029 430.469 1672.592 −48.536 

1900 944.896 1831.442 1178.750 1240.115 433.126 1741.512 −47.877 

2000 952.147 1880.097 1212.609 1334.975 435.732 1810.318 −47.280 

2100 958.557 1926.710 1245.512 1430.517 438.211 1878.983 −46.736 

2200 964.246 1971.436 1277.499 1526.662 440.563 1947.536 −46.239 

2300 969.313 2014.413 1308.611 1623.345 442.780 2015.983 −45.783 

2400 973.843 2055.764 1338.886 1720.507 444.794 2084.292 −45.362 

2500 977.907 2095.602 1368.363 1818.098 446.615 2152.630 −44.976 

2600 981.564 2134.029 1397.077 1916.075 448.208 2220.787 −44.615 

2700 984.866 2171.136 1425.062 2014.399 449.576 2288.956 −44.282 

2800 987.856 2207.008 1452.352 2113.038 450.694 2357.102 −43.971 

2900 990.572 2241.722 1478.976 2211.961 451.534 2425.159 −43.681 

3000 993.044 2275.346 1504.965 2311.144 452.137 2493.217 −43.410 

3100 995.301 2307.945 1530.344 2410.563 452.428 2561.187 −43.155 

3200 997.366 2339.577 1555.141 2510.198 452.446 2629.222 −42.917 

3300 999.260 2370.298 1579.379 2610.030 452.175 2697.299 −42.694 

3400 1001.002 2400.155 1603.083 2710.045 451.587 2765.306 −42.483 

3500 1002.606 2429.195 1626.273 2810.226 450.687 2833.317 −42.284 

3600 1004.087 2457.460 1648.971 2910.562 449.495 2901.440 −42.098 

3700 1005.457 2484.990 1671.195 3011.040 447.981 2969.620 −41.923 

3800 1006.726 2511.821 1692.966 3111.650 446.119 3037.784 −41.756 

3900 1007.904 2537.986 1714.299 3212.382 443.949 3105.955 −41.599 

4000 1009.000 2563.518 1735.211 3313.228 441.455 3174.318 −41.451 

4100 1010.020 2588.446 1755.719 3414.179 438.602 3242.675 −41.311 

4200 1010.972 2612.796 1775.837 3515.230 435.418 3311.098 −41.179 

4300 1011.861 2636.596 1795.579 3616.372 431.889 3379.515 −41.052 

4400 1012.693 2659.867 1814.958 3717.600 428.023 3448.106 −40.933 

4500 1013.472 2682.634 1833.988 3818.908 423.833 3516.844 −40.822 

4600 1014.203 2704.917 1852.680 3920.293 419.271 3585.684 −40.716 

4700 1014.890 2726.736 1871.045 4021.748 414.350 3654.519 −40.615 

4800 1015.535 2748.110 1889.096 4123.269 409.116 3723.563 −40.520 

4900 1016.143 2769.056 1906.841 4224.853 403.496 3792.591 −40.429 

5000 1016.716 2789.591 1924.291 4326.497 397.581 3861.918 −40.344 

619
 
3.302. Dibenzo[a,l]naphthacene
 

Other names: 1.2,9.10-Dibenzotetracene 

2'

,3'-Phenanthra-2,3-phenanthrene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 226-86-8 

Point Group: C2v 

Length: 16.67 Å 

Width: 9.496 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.755 

Cartesian coordinates:

C 6.1747 -1.9329 0.0000 C -1.2345 2.2073 0.0000 H 2.8220 -2.5808 0.0000

C 6.1377 -0.5522 0.0000 C -1.2319 -0.5954 0.0000 H 5.0208 -3.7619 0.0000

C 3.7666 -2.0155 0.0000 C -2.4324 0.0873 0.0000 H 5.8171 2.1082 0.0000

C 4.9836 -2.6677 0.0000 C -2.4307 1.5169 0.0000 H 3.6571 3.3253 0.0000

C 3.7078 -0.6107 0.0000 C -3.6912 2.2250 0.0000 H 1.2258 3.3059 0.0000

C 4.9052 0.1244 0.0000 C -4.8652 1.5621 0.0000 H 1.2395 -1.6960 0.0000

C 4.8633 1.5680 0.0000 C -3.7070 -0.6151 0.0000 H -1.2297 3.3045 0.0000

C 3.6885 2.2294 0.0000 C -4.9054 0.1185 0.0000 H -1.2376 -1.6974 0.0000

C 2.4322 0.0902 0.0000 C -6.1370 -0.5596 0.0000 H -3.6612 3.3209 0.0000

C 2.4289 1.5197 0.0000 C -6.1723 -1.9404 0.0000 H -5.8197 2.1011 0.0000

C 1.2318 2.2088 0.0000 C -4.9803 -2.6737 0.0000 H -7.0688 0.0175 0.0000

C 1.2325 -0.5940 0.0000 C -3.7641 -2.0200 0.0000 H -7.1325 -2.4665 0.0000

C -0.0001 0.0980 0.0000 H 7.1356 -2.4578 0.0000 H -5.0160 -3.7680 0.0000

C -0.0009 1.5157 0.0000 H 7.0687 0.0261 0.0000 H -2.8187 -2.5841 0.0000

620
 
Table 3.302: Table of thermodynamic data as a function of temperature for Dibenzo[a,l]naphthacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.714 426.207 426.207 ∞

100 109.768 348.464 776.776 −42.831 452.886 501.097 −261.741 

200 214.120 454.701 589.246 −26.909 438.781 554.926 −144.929 

250 275.167 508.987 567.740 −14.688 432.137 584.731 −122.170 

298.15 334.800 562.563 562.563 0.000 426.207 614.673 −107.686 

300 337.065 564.641 562.570 0.621 425.989 615.841 −107.225 

350 396.670 621.121 566.894 18.979 420.509 647.929 −96.696 

400 452.017 677.756 577.214 40.217 415.738 680.742 −88.894 

450 502.220 733.947 591.514 64.095 411.600 714.121 −82.891 

500 547.156 789.232 608.530 90.351 408.012 747.950 −78.136 

600 622.673 895.936 647.618 148.991 402.192 816.515 −71.082 

700 682.585 996.593 690.356 214.366 397.965 885.930 −66.108 

800 730.791 1090.999 734.601 285.119 395.148 955.837 −62.408 

900 770.195 1179.424 779.166 360.232 393.559 1026.016 −59.547 

1000 802.833 1262.313 823.381 438.933 393.030 1096.327 −57.265 

1100 830.148 1340.150 866.858 520.621 393.363 1166.656 −55.399 

1200 853.197 1413.399 909.382 604.820 394.412 1236.905 −53.840 

1300 872.780 1482.485 950.835 691.145 395.995 1307.054 −52.517 

1400 889.521 1547.793 991.164 779.282 397.979 1377.070 −51.378 

1500 903.909 1609.667 1030.353 868.971 400.281 1446.934 −50.386 

1600 916.342 1668.410 1068.411 959.999 402.770 1516.629 −49.512 

1700 927.136 1724.295 1105.362 1052.185 405.372 1586.140 −48.735 

1800 936.553 1777.561 1141.239 1145.380 408.013 1655.559 −48.042 

1900 944.806 1828.424 1176.078 1239.457 410.660 1724.781 −47.417 

2000 952.070 1877.075 1209.920 1334.308 413.258 1793.889 −46.851 

2100 958.490 1923.685 1242.807 1429.843 415.730 1862.856 −46.335 

2200 964.187 1968.408 1274.780 1525.982 418.076 1931.711 −45.864 

2300 969.261 2011.382 1305.878 1622.659 420.287 2000.461 −45.431 

2400 973.797 2052.731 1336.140 1719.816 422.296 2069.074 −45.031 

2500 977.866 2092.567 1365.606 1817.403 424.113 2137.715 −44.664 

2600 981.528 2130.992 1394.309 1915.376 425.702 2206.176 −44.322 

2700 984.834 2168.098 1422.285 2013.697 427.066 2274.648 −44.005 

2800 987.827 2203.969 1449.565 2112.332 428.182 2343.098 −43.710 

2900 990.545 2238.682 1476.181 2211.253 429.019 2411.459 −43.434 

3000 993.020 2272.305 1502.161 2310.433 429.619 2479.821 −43.177 

3100 995.279 2304.903 1527.533 2409.850 429.907 2548.096 −42.934 

3200 997.346 2336.535 1552.322 2509.483 429.924 2616.435 −42.708 

3300 999.242 2367.255 1576.554 2609.313 429.651 2684.815 −42.496 

3400 1000.985 2397.111 1600.251 2709.326 429.062 2753.127 −42.296 

3500 1002.591 2426.151 1623.435 2809.506 428.159 2821.442 −42.107 

3600 1004.073 2454.416 1646.127 2909.840 426.966 2889.870 −41.930 

3700 1005.443 2481.945 1668.346 3010.317 425.450 2958.354 −41.764 

3800 1006.714 2508.776 1690.111 3110.925 423.587 3026.823 −41.606 

3900 1007.893 2534.941 1711.440 3211.656 421.416 3095.298 −41.456 

4000 1008.989 2560.473 1732.347 3312.501 418.921 3163.966 −41.316 

4100 1010.010 2585.400 1752.851 3413.452 416.067 3232.628 −41.183 

4200 1010.962 2609.750 1772.964 3514.501 412.882 3301.355 −41.058 

4300 1011.852 2633.549 1792.702 3615.642 409.351 3370.076 −40.937 

4400 1012.684 2656.821 1812.078 3716.869 405.485 3438.972 −40.825 

4500 1013.464 2679.588 1831.104 3818.177 401.295 3508.015 −40.719 

4600 1014.195 2701.871 1849.792 3919.560 396.732 3577.160 −40.619 

4700 1014.882 2723.690 1868.155 4021.015 391.810 3646.299 −40.523 

4800 1015.528 2745.063 1886.202 4122.536 386.575 3715.648 −40.434 

4900 1016.137 2766.009 1903.944 4224.119 380.955 3784.980 −40.348 

5000 1016.710 2786.543 1921.391 4325.762 375.039 3854.612 −40.268 

621
 
3.303. Hexaphene
 

Other names: Benzo[b]pentaphene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 222-78-6 

Point Group: Cs 

Length: 18.08 Å 

Width: 9.844 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.837 

Cartesian coordinates:

C 6.4019 -1.9528 0.0000 C -0.8609 3.0410 0.0000 H 6.4208 1.4709 0.0000

C 6.9010 -0.6159 0.0000 C -2.1900 2.8376 0.0000 H 4.6716 -3.2144 0.0000

C 6.0469 0.4407 0.0000 C -1.8757 0.3741 0.0000 H 4.1198 2.3312 0.0000

C 5.0643 -2.1912 0.0000 C -2.7502 1.5007 0.0000 H 2.3697 -2.3561 0.0000

C 4.1290 -1.1028 0.0000 C -4.1191 1.3154 0.0000 H 1.8198 3.1870 0.0000

C 4.6272 0.2316 0.0000 C -2.4090 -0.9004 0.0000 H 0.0612 -1.4969 0.0000

C 3.7374 1.3030 0.0000 C -3.8064 -1.1034 0.0000 H -0.4449 4.0554 0.0000

C 2.7547 -1.3290 0.0000 C -4.6696 0.0145 0.0000 H -2.8907 3.6809 0.0000

C 1.8565 -0.2527 0.0000 C -6.0787 -0.1951 0.0000 H -4.7946 2.1800 0.0000

C 2.3534 1.0790 0.0000 C -6.5868 -1.4632 0.0000 H -1.7320 -1.7700 0.0000

C 1.4285 2.1619 0.0000 C -5.7202 -2.5851 0.0000 H -6.7415 0.6775 0.0000

C 0.4490 -0.4652 0.0000 C -4.3649 -2.4139 0.0000 H -7.6689 -1.6300 0.0000

C -0.4308 0.5893 0.0000 H 7.1194 -2.7798 0.0000 H -6.1550 -3.5900 0.0000

C 0.0746 1.9334 0.0000 H 7.9849 -0.4615 0.0000 H -3.6880 -3.2756 0.0000

622
 
Table 3.303: Table of thermodynamic data as a function of temperature for Hexaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.230 442.590 442.590 ∞

100 110.895 360.595 792.438 −43.184 468.916 515.913 −269.480 

200 215.941 467.855 603.407 −27.110 454.961 568.476 −148.468 

250 277.239 522.576 581.744 −14.792 448.416 597.613 −124.862 

298.15 337.032 576.532 576.532 0.000 442.590 626.891 −109.826 

300 339.302 578.624 576.538 0.626 442.375 628.033 −109.348 

350 398.966 635.454 580.890 19.097 437.009 659.413 −98.410 

400 454.287 692.395 591.272 40.449 432.353 691.502 −90.299 

450 504.408 748.848 605.651 64.439 428.327 724.141 −84.054 

500 549.232 804.358 622.755 90.801 424.845 757.220 −79.105 

600 624.498 911.418 662.025 149.636 419.220 824.254 −71.756 

700 684.176 1012.339 704.937 215.182 415.164 892.107 −66.568 

800 732.183 1106.944 749.339 286.084 412.495 960.428 −62.708 

900 771.420 1195.523 794.048 361.327 411.037 1029.005 −59.721 

1000 803.918 1278.534 838.390 440.144 410.623 1097.699 −57.337 

1100 831.115 1356.469 881.983 521.935 411.058 1166.401 −55.387 

1200 854.064 1429.797 924.609 606.225 412.199 1235.014 −53.758 

1300 873.561 1498.949 966.155 692.632 413.864 1303.521 −52.375 

1400 890.226 1564.312 1006.567 780.843 415.923 1371.887 −51.185 

1500 904.549 1626.232 1045.833 870.600 418.292 1440.097 −50.148 

1600 916.924 1685.015 1083.960 961.688 420.842 1508.133 −49.234 

1700 927.668 1740.933 1120.974 1053.930 423.500 1575.982 −48.423 

1800 937.040 1794.229 1156.909 1147.176 426.192 1643.736 −47.699 

1900 945.253 1845.117 1191.801 1241.299 428.885 1711.289 −47.046 

2000 952.482 1893.789 1225.692 1336.194 431.526 1778.727 −46.455 

2100 958.870 1940.419 1258.625 1431.768 434.038 1846.021 −45.916 

2200 964.539 1985.159 1290.639 1527.944 436.420 1913.203 −45.424 

2300 969.587 2028.148 1321.776 1624.655 438.665 1980.277 −44.973 

2400 974.101 2069.510 1352.075 1721.844 440.705 2047.212 −44.555 

2500 978.149 2109.359 1381.575 1819.460 442.551 2114.175 −44.172 

2600 981.792 2147.794 1410.310 1917.460 444.168 2180.956 −43.815 

2700 985.081 2184.910 1438.315 2015.806 445.558 2247.748 −43.484 

2800 988.059 2220.790 1465.624 2114.466 446.697 2314.516 −43.177 

2900 990.763 2255.510 1492.266 2213.409 447.557 2381.195 −42.889 

3000 993.225 2289.141 1518.271 2312.610 448.178 2447.874 −42.620 

3100 995.472 2321.746 1543.666 2412.047 448.486 2514.464 −42.368 

3200 997.528 2353.384 1568.478 2511.698 448.522 2581.119 −42.132 

3300 999.414 2384.108 1592.731 2611.547 448.266 2647.814 −41.911 

3400 1001.148 2413.970 1616.448 2711.576 447.694 2714.440 −41.701 

3500 1002.745 2443.014 1639.651 2811.772 446.807 2781.069 −41.504 

3600 1004.219 2471.283 1662.361 2912.121 445.629 2847.810 −41.320 

3700 1005.583 2498.817 1684.597 3012.612 444.128 2914.608 −41.146 

3800 1006.846 2525.651 1706.379 3113.234 442.278 2981.389 −40.981 

3900 1008.019 2551.819 1727.723 3213.978 440.120 3048.177 −40.825 

4000 1009.109 2577.354 1748.645 3314.835 437.637 3115.156 −40.679 

4100 1010.125 2602.284 1769.163 3415.797 434.795 3182.130 −40.540 

4200 1011.072 2626.637 1789.290 3516.858 431.621 3249.169 −40.408 

4300 1011.957 2650.439 1809.041 3618.010 428.101 3316.201 −40.283 

4400 1012.785 2673.713 1828.429 3719.247 424.245 3383.408 −40.165 

4500 1013.560 2696.482 1847.467 3820.565 420.065 3450.761 −40.055 

4600 1014.288 2718.767 1866.167 3921.957 415.511 3518.217 −39.950 

4700 1014.971 2740.588 1884.541 4023.421 410.599 3585.666 −39.849 

4800 1015.614 2761.963 1902.598 4124.950 405.372 3653.325 −39.755 

4900 1016.219 2782.911 1920.351 4226.542 399.760 3720.967 −39.665 

5000 1016.789 2803.447 1937.808 4328.193 393.853 3788.909 −39.582 

623
 
3.304. Benzo[c]pentaphene
 

Other names: Anthra[1,2-b]phenanthrene 

2'

,3'-Phenanthra-1,2-anthracene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 222-54-8 

Point Group: Cs 

Length: 18.04 Å 

Width: 9.166 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.968 

Cartesian coordinates:

C 6.1101 -1.9421 0.0000 C -1.7962 1.3844 0.0000 H 6.5149 1.4535 0.0000

C 6.7561 -0.6782 0.0000 C -0.3510 -1.0018 0.0000 H 4.2408 -2.9950 0.0000

C 6.0243 0.4736 0.0000 C -1.7505 -1.0415 0.0000 H 4.3250 2.5717 0.0000

C 4.7478 -2.0236 0.0000 C -2.4845 0.1650 0.0000 H 2.0405 -1.8746 0.0000

C 3.9553 -0.8376 0.0000 C -3.8002 -2.3450 0.0000 H 2.1716 3.6957 0.0000

C 4.5987 0.4217 0.0000 C -2.4486 -2.3004 0.0000 H -0.3049 3.6022 0.0000

C 3.8215 1.5970 0.0000 C -4.5793 -1.1351 0.0000 H -2.3797 2.3195 0.0000

C 2.5481 -0.8964 0.0000 C -3.9327 0.1129 0.0000 H 0.2283 -1.9395 0.0000

C 1.7875 0.2606 0.0000 C -4.7099 1.2889 0.0000 H -4.3340 -3.3024 0.0000

C 2.4385 1.5282 0.0000 C -6.0856 1.2194 0.0000 H -1.8528 -3.2204 0.0000

C 1.6422 2.7357 0.0000 C -6.7289 -0.0277 0.0000 H -4.1899 2.2593 0.0000

C 0.2958 2.6852 0.0000 C -5.9881 -1.1895 0.0000 H -6.6839 2.1363 0.0000

C 0.3316 0.2113 0.0000 H 6.7234 -2.8491 0.0000 H -7.8230 -0.0705 0.0000

C -0.4052 1.4209 0.0000 H 7.8505 -0.6442 0.0000 H -6.4863 -2.1656 0.0000

624
 
Table 3.304: Table of thermodynamic data as a function of temperature for Benzo[c]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.708 417.629 417.629 ∞

100 109.720 354.152 782.449 −42.830 444.309 491.951 −256.964 

200 214.086 460.384 594.925 −26.908 430.203 545.212 −142.392 

250 275.150 514.663 573.419 −14.689 423.558 574.733 −120.082 

298.15 334.859 568.242 568.242 0.000 417.629 604.402 −105.886 

300 337.127 570.320 568.248 0.622 417.411 605.559 −105.435 

350 396.829 626.817 572.574 18.985 411.936 637.363 −95.119 

400 452.259 683.479 582.897 40.233 407.176 669.891 −87.477 

450 502.524 739.702 597.203 64.124 403.052 702.982 −81.598 

500 547.499 795.021 614.228 90.397 399.480 736.523 −76.942 

600 623.045 901.791 653.337 149.072 393.696 804.506 −70.037 

700 682.949 1002.506 696.099 214.485 389.506 873.332 −65.168 

800 731.133 1096.958 740.367 285.273 386.724 942.645 −61.547 

900 770.510 1185.422 784.957 360.419 385.168 1012.227 −58.747 

1000 803.120 1268.343 829.193 439.150 384.669 1081.936 −56.513 

1100 830.408 1346.206 872.692 520.866 385.029 1151.661 −54.687 

1200 853.433 1419.476 915.235 605.090 386.103 1221.303 −53.161 

1300 872.995 1488.581 956.706 691.437 387.708 1290.844 −51.866 

1400 889.716 1553.904 997.051 779.594 389.713 1360.249 −50.750 

1500 904.088 1615.791 1036.256 869.302 392.033 1429.501 −49.779 

1600 916.504 1674.545 1074.328 960.347 394.540 1498.583 −48.923 

1700 927.285 1730.439 1111.293 1052.549 397.158 1567.480 −48.162 

1800 936.690 1783.713 1147.181 1145.758 399.813 1636.285 −47.483 

1900 944.932 1834.583 1182.032 1239.848 402.473 1704.891 −46.870 

2000 952.186 1883.240 1215.884 1334.711 405.083 1773.382 −46.315 

2100 958.597 1929.856 1248.781 1430.257 407.566 1841.732 −45.810 

2200 964.286 1974.584 1280.762 1526.407 409.922 1909.971 −45.348 

2300 969.353 2017.562 1311.869 1623.093 412.143 1978.103 −44.923 

2400 973.883 2058.914 1342.140 1720.259 414.161 2046.097 −44.531 

2500 977.946 2098.754 1371.612 1817.854 415.986 2114.120 −44.171 

2600 981.602 2137.182 1400.323 1915.835 417.582 2181.962 −43.835 

2700 984.903 2174.291 1428.305 2014.163 418.954 2249.815 −43.524 

2800 987.892 2210.165 1455.592 2112.805 420.076 2317.645 −43.235 

2900 990.606 2244.879 1482.213 2211.732 420.920 2385.387 −42.965 

3000 993.078 2278.505 1508.199 2310.918 421.526 2453.129 −42.712 

3100 995.333 2311.105 1533.576 2410.341 421.820 2520.784 −42.474 

3200 997.397 2342.739 1558.370 2509.979 421.842 2588.503 −42.252 

3300 999.291 2373.459 1582.607 2609.814 421.574 2656.263 −42.044 

3400 1001.031 2403.317 1606.308 2709.832 420.989 2723.954 −41.848 

3500 1002.634 2432.358 1629.497 2810.016 420.091 2791.648 −41.662 

3600 1004.114 2460.624 1652.193 2910.354 418.902 2859.455 −41.489 

3700 1005.483 2488.155 1674.416 3010.835 417.390 2927.319 −41.325 

3800 1006.751 2514.987 1696.185 3111.448 415.531 2995.166 −41.171 

3900 1007.928 2541.153 1717.516 3212.182 413.364 3063.020 −41.024 

4000 1009.023 2566.685 1738.428 3313.031 410.872 3131.067 −40.887 

4100 1010.042 2591.613 1758.934 3413.984 408.022 3199.107 −40.756 

4200 1010.993 2615.964 1779.051 3515.037 404.840 3267.213 −40.633 

4300 1011.881 2639.764 1798.792 3616.181 401.312 3335.313 −40.515 

4400 1012.712 2663.036 1818.170 3717.411 397.448 3403.588 −40.405 

4500 1013.491 2685.804 1837.199 3818.722 393.261 3472.009 −40.301 

4600 1014.221 2708.087 1855.890 3920.108 388.701 3540.532 −40.203 

4700 1014.907 2729.907 1874.255 4021.564 383.782 3609.049 −40.109 

4800 1015.552 2751.281 1892.304 4123.088 378.549 3677.777 −40.022 

4900 1016.160 2772.227 1910.049 4224.674 372.931 3746.487 −39.937 

5000 1016.732 2792.762 1927.498 4326.319 367.018 3815.497 −39.859 

625
 
3.305. Dibenzo[a,j]naphthacene
 

Other names: Dibenzo[a,j]tetracene 

1.2,7.8-Dibenzotetracene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 227-04-3 

Point Group: C2h 

Length: 17.79 Å 

Width: 8.986 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.980 

Cartesian coordinates:

C 6.2723 -0.4264 0.0000 C -0.7871 1.6927 0.0000 H 6.1051 2.9680 0.0000

C 6.6969 0.8879 0.0000 C -1.5779 -0.9962 0.0000 H 3.6626 2.4544 0.0000

C 5.7611 1.9286 0.0000 C -2.5360 -0.0016 0.0000 H 2.7995 -3.4476 0.0000

C 4.4097 1.6458 0.0000 C -2.1299 1.3691 0.0000 H 5.2149 -2.8886 0.0000

C 4.8991 -0.7283 0.0000 C -3.1384 2.4051 0.0000 H 1.8955 2.0515 0.0000

C 3.9573 0.3145 0.0000 C -4.4520 2.1015 0.0000 H 0.4718 -2.7436 0.0000

C 3.1384 -2.4050 0.0000 C -3.9573 -0.3145 0.0000 H -0.4718 2.7435 0.0000

C 4.4520 -2.1015 0.0000 C -4.8991 0.7283 0.0000 H -1.8955 -2.0515 0.0000

C 2.1299 -1.3691 0.0000 C -6.2723 0.4265 0.0000 H -2.7995 3.4476 0.0000

C 2.5360 0.0016 0.0000 C -6.6970 -0.8879 0.0000 H -5.2149 2.8887 0.0000

C 1.5779 0.9962 0.0000 C -5.7612 -1.9286 0.0000 H -7.0026 1.2437 0.0000

C 0.7871 -1.6928 0.0000 C -4.4097 -1.6458 0.0000 H -7.7668 -1.1207 0.0000

C -0.2000 -0.6801 0.0000 H 7.0026 -1.2436 0.0000 H -6.1052 -2.9680 0.0000

C 0.2000 0.6801 0.0000 H 7.7667 1.1208 0.0000 H -3.6627 -2.4545 0.0000

626
 
Table 3.305: Table of thermodynamic data as a function of temperature for Dibenzo[a,j]naphthacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.063 425.101 425.101 ∞

100 110.823 352.390 782.817 −43.043 451.568 499.386 −260.847 

200 215.127 459.301 594.418 −27.023 437.560 552.785 −144.370 

250 276.335 513.828 572.822 −14.749 430.971 582.355 −121.674 

298.15 336.135 567.625 567.625 0.000 425.101 612.058 −107.228 

300 338.406 569.711 567.631 0.624 424.885 613.216 −106.768 

350 398.141 626.408 571.972 19.052 419.476 645.045 −96.266 

400 453.558 683.244 582.331 40.365 414.781 677.589 −88.482 

450 503.776 739.618 596.682 64.321 410.720 710.689 −82.493 

500 548.685 795.066 613.757 90.654 407.209 744.231 −77.748 

600 624.078 902.038 652.970 149.441 401.536 812.198 −70.707 

700 683.832 1002.901 695.831 214.949 397.442 880.992 −65.739 

800 731.882 1097.463 740.189 285.819 394.742 950.260 −62.044 

900 771.147 1186.008 784.859 361.034 393.255 1019.786 −59.186 

1000 803.664 1268.991 829.168 439.824 392.815 1089.434 −56.905 

1100 830.877 1346.903 872.730 521.590 393.225 1159.091 −55.040 

1200 853.839 1420.210 915.329 605.858 394.343 1228.662 −53.481 

1300 873.350 1489.345 956.850 692.243 395.986 1298.128 −52.158 

1400 890.027 1554.694 997.241 780.434 398.025 1367.455 −51.019 

1500 904.363 1616.600 1036.486 870.171 400.374 1436.628 −50.027 

1600 916.749 1675.371 1074.596 961.241 402.906 1505.627 −49.153 

1700 927.504 1731.279 1111.593 1053.466 405.547 1574.441 −48.376 

1800 936.887 1784.566 1147.512 1146.696 408.223 1643.161 −47.682 

1900 945.110 1835.446 1182.390 1240.805 410.902 1711.681 −47.056 

2000 952.348 1884.111 1216.268 1335.686 413.529 1780.086 −46.490 

2100 958.745 1930.734 1249.188 1431.247 416.028 1848.349 −45.974 

2200 964.421 1975.469 1281.191 1527.410 418.398 1916.499 −45.503 

2300 969.477 2018.453 1312.318 1624.110 420.631 1984.542 −45.069 

2400 973.997 2059.811 1342.607 1721.288 422.661 2052.447 −44.669 

2500 978.051 2099.655 1372.097 1818.894 424.497 2120.380 −44.302 

2600 981.700 2138.087 1400.824 1916.885 426.104 2188.132 −43.959 

2700 984.994 2175.199 1428.821 2015.222 427.485 2255.895 −43.642 

2800 987.977 2211.076 1456.121 2113.873 428.616 2323.634 −43.347 

2900 990.686 2245.794 1482.756 2212.809 429.468 2391.284 −43.071 

3000 993.152 2279.422 1508.754 2312.002 430.081 2458.935 −42.813 

3100 995.403 2312.024 1534.143 2411.432 430.383 2526.497 −42.570 

3200 997.463 2343.660 1558.948 2511.076 430.412 2594.124 −42.344 

3300 999.352 2374.383 1583.195 2610.919 430.150 2661.792 −42.132 

3400 1001.089 2404.242 1606.907 2710.942 429.571 2729.391 −41.931 

3500 1002.689 2433.285 1630.104 2811.132 428.679 2796.993 −41.742 

3600 1004.166 2461.553 1652.809 2911.475 427.495 2864.707 −41.565 

3700 1005.532 2489.085 1675.041 3011.961 425.988 2932.477 −41.398 

3800 1006.798 2515.917 1696.818 3112.579 424.134 3000.232 −41.240 

3900 1007.972 2542.085 1718.157 3213.318 421.971 3067.993 −41.090 

4000 1009.065 2567.618 1739.076 3314.170 419.483 3135.946 −40.950 

4100 1010.082 2592.547 1759.589 3415.128 416.637 3203.893 −40.817 

4200 1011.031 2616.899 1779.713 3516.184 413.460 3271.906 −40.691 

4300 1011.918 2640.700 1799.460 3617.332 409.936 3339.912 −40.571 

4400 1012.747 2663.973 1818.845 3718.566 406.075 3408.093 −40.458 

4500 1013.524 2686.741 1837.879 3819.880 401.891 3476.420 −40.352 

4600 1014.253 2709.026 1856.576 3921.269 397.335 3544.850 −40.252 

4700 1014.938 2730.846 1874.946 4022.729 392.418 3613.274 −40.156 

4800 1015.582 2752.220 1893.000 4124.256 387.189 3681.907 −40.066 

4900 1016.188 2773.167 1910.750 4225.844 381.574 3750.523 −39.980 

5000 1016.760 2793.703 1928.204 4327.492 375.663 3819.439 −39.901 

627
 
3.306. Benzo[a]pentacene
 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 239-98-5 

Point Group: Cs 

Length: 18.37 Å 

Width: 9.124 Å 

Breadth: 3.885 Å 

L/B Ratio: 2.013 

Cartesian coordinates:

C -6.9823 1.2037 0.0000 C 1.2244 -1.9777 0.0000 H -6.2223 -2.1379 0.0000

C -7.1630 -0.2171 0.0000 C 1.5777 0.8080 0.0000 H -5.5906 2.8279 0.0000

C -6.0942 -1.0495 0.0000 C 2.6720 -0.0173 0.0000 H -3.7862 -2.4480 0.0000

C -5.7391 1.7420 0.0000 C 2.4877 -1.4457 0.0000 H -3.1545 2.5182 0.0000

C -4.5717 0.8976 0.0000 C 3.6538 -2.3053 0.0000 H -1.3551 -2.7567 0.0000

C -4.7526 -0.5242 0.0000 C 4.9000 -1.7961 0.0000 H -0.7232 2.2081 0.0000

C -3.6529 -1.3591 0.0000 C 4.0300 0.5144 0.0000 H 1.0779 -3.0651 0.0000

C -3.2980 1.4306 0.0000 C 5.1244 -0.3668 0.0000 H 1.7206 1.9009 0.0000

C -2.1602 0.5871 0.0000 C 6.4312 0.1463 0.0000 H 3.4863 -3.3888 0.0000

C -2.3401 -0.8273 0.0000 C 6.6443 1.5129 0.0000 H 5.7794 -2.4505 0.0000

C -1.2146 -1.6686 0.0000 C 5.5578 2.3919 0.0000 H 7.2817 -0.5449 0.0000

C -0.8598 1.1197 0.0000 C 4.2662 1.8985 0.0000 H 7.6646 1.9100 0.0000

C 0.2508 0.2815 0.0000 H -7.8722 1.8416 0.0000 H 5.7322 3.4728 0.0000

C 0.0708 -1.1356 0.0000 H -8.1843 -0.6118 0.0000 H 3.4017 2.5802 0.0000

628
 
Table 3.306: Table of thermodynamic data as a function of temperature for Benzo[a]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.267 461.159 461.159 ∞

100 111.064 359.103 791.481 −43.238 487.431 534.577 −279.229 

200 216.172 466.456 602.207 −27.150 473.490 587.285 −153.380 

250 277.650 521.247 580.511 −14.816 466.961 616.490 −128.806 

298.15 337.605 575.290 575.290 0.000 461.159 645.830 −113.144 

300 339.880 577.385 575.296 0.627 460.945 646.974 −112.646 

350 399.670 634.315 579.656 19.131 455.611 678.413 −101.246 

400 455.071 691.355 590.055 40.520 450.993 710.557 −92.787 

450 505.231 747.904 604.460 64.550 447.007 743.246 −86.272 

500 550.063 803.501 621.593 90.954 443.567 776.370 −81.105 

600 625.288 910.710 660.926 149.870 438.023 843.481 −73.430 

700 684.887 1011.747 703.903 215.491 434.042 911.399 −68.008 

800 732.809 1106.441 748.367 286.460 431.440 979.775 −63.971 

900 771.966 1195.089 793.131 361.762 430.041 1048.399 −60.846 

1000 804.393 1278.154 837.525 440.629 429.678 1117.134 −58.352 

1100 831.530 1356.131 881.163 522.465 430.157 1185.871 −56.311 

1200 854.427 1429.493 923.831 606.794 431.337 1254.516 −54.607 

1300 873.880 1498.673 965.414 693.235 433.036 1323.052 −53.160 

1400 890.508 1564.058 1005.861 781.476 435.125 1391.445 −51.914 

1500 904.800 1625.997 1045.157 871.259 437.520 1459.679 −50.829 

1600 917.148 1684.795 1083.313 962.372 440.094 1527.738 −49.874 

1700 927.869 1740.726 1120.352 1054.635 442.773 1595.608 −49.026 

1800 937.222 1794.032 1156.310 1147.900 445.484 1663.382 −48.269 

1900 945.418 1844.929 1191.224 1242.041 448.195 1730.955 −47.586 

2000 952.632 1893.610 1225.135 1336.951 450.851 1798.411 −46.969 

2100 959.007 1940.247 1258.085 1432.539 453.378 1865.723 −46.406 

2200 964.664 1984.993 1290.116 1528.728 455.773 1932.921 −45.892 

2300 969.703 2027.987 1321.269 1625.451 458.030 2000.011 −45.421 

2400 974.207 2069.354 1351.583 1722.651 460.082 2066.962 −44.985 

2500 978.247 2109.207 1381.096 1820.277 461.938 2133.941 −44.585 

2600 981.883 2147.646 1409.844 1918.287 463.564 2200.737 −44.212 

2700 985.166 2184.766 1437.861 2016.642 464.963 2267.543 −43.867 

2800 988.138 2220.648 1465.181 2115.310 466.111 2334.325 −43.546 

2900 990.837 2255.371 1491.833 2214.261 466.977 2401.018 −43.246 

3000 993.294 2289.004 1517.848 2313.469 467.606 2467.711 −42.966 

3100 995.537 2321.611 1543.252 2412.912 467.921 2534.315 −42.702 

3200 997.589 2353.251 1568.073 2512.570 467.963 2600.983 −42.456 

3300 999.472 2383.978 1592.334 2612.425 467.713 2667.691 −42.225 

3400 1001.202 2413.841 1616.059 2712.460 467.146 2734.330 −42.007 

3500 1002.797 2442.887 1639.270 2812.661 466.265 2800.972 −41.801 

3600 1004.268 2471.157 1661.987 2913.015 465.091 2867.726 −41.609 

3700 1005.629 2498.692 1684.230 3013.511 463.595 2934.536 −41.427 

3800 1006.890 2525.527 1706.018 3114.137 461.750 3001.330 −41.255 

3900 1008.060 2551.697 1727.368 3214.886 459.596 3068.130 −41.092 

4000 1009.149 2577.233 1748.296 3315.747 457.117 3135.121 −40.940 

4100 1010.162 2602.164 1768.820 3416.713 454.279 3202.107 −40.795 

4200 1011.108 2626.518 1788.952 3517.777 451.109 3269.158 −40.657 

4300 1011.991 2650.320 1808.708 3618.932 447.593 3336.202 −40.526 

4400 1012.817 2673.595 1828.101 3720.173 443.740 3403.421 −40.403 

4500 1013.592 2696.365 1847.144 3821.494 439.563 3470.786 −40.287 

4600 1014.318 2718.651 1865.848 3922.890 435.013 3538.253 −40.177 

4700 1015.000 2740.472 1884.226 4024.356 430.103 3605.714 −40.072 

4800 1015.641 2761.848 1902.288 4125.888 424.879 3673.385 −39.974 

4900 1016.245 2782.796 1920.044 4227.483 419.270 3741.038 −39.879 

5000 1016.814 2803.333 1937.505 4329.136 413.365 3808.991 −39.791 

629
 
3.307. Benzo[b]picene
 

Other names: 2,3-Benzopicene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 217-42-5 

Point Group: Cs 

Length: 18.08 Å 

Width: 8.912 Å 

Breadth: 3.883 Å 

L/B Ratio: 2.028 

Cartesian coordinates:

C 6.2861 -1.8035 0.0000 C -1.5793 -1.5685 0.0000 H 6.4209 1.6147 0.0000

C 6.8302 -0.4901 0.0000 C -0.2226 -1.4080 0.0000 H 4.5086 -3.0026 0.0000

C 6.0105 0.5987 0.0000 C -2.4435 -0.4436 0.0000 H 4.1468 2.5538 0.0000

C 4.9367 -1.9938 0.0000 C -1.8942 0.8460 0.0000 H 2.2304 -2.0632 0.0000

C 4.0487 -0.8740 0.0000 C -2.7730 1.9801 0.0000 H 1.9001 3.4964 0.0000

C 4.5909 0.4346 0.0000 C -4.1199 1.8279 0.0000 H -0.5616 3.1897 0.0000

C 3.7259 1.5406 0.0000 C -3.8778 -0.6134 0.0000 H -2.0313 -2.5724 0.0000

C 2.6557 -1.0467 0.0000 C -4.7082 0.5212 0.0000 H 0.4495 -2.2799 0.0000

C 1.7994 0.0478 0.0000 C -6.1123 0.3616 0.0000 H -2.3181 2.9823 0.0000

C 2.3483 1.3607 0.0000 C -6.6673 -0.8962 0.0000 H -4.7852 2.6990 0.0000

C 1.4583 2.4932 0.0000 C -5.8402 -2.0337 0.0000 H -6.7504 1.2526 0.0000

C 0.1182 2.3241 0.0000 C -4.4726 -1.8957 0.0000 H -7.7550 -1.0219 0.0000

C 0.3564 -0.1133 0.0000 H 6.9711 -2.6578 0.0000 H -6.2949 -3.0297 0.0000

C -0.4737 1.0109 0.0000 H 7.9185 -0.3704 0.0000 H -3.8145 -2.7779 0.0000

630
 
Table 3.307: Table of thermodynamic data as a function of temperature for Benzo[b]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.114 423.861 423.861 ∞

100 111.363 361.188 791.332 −43.014 450.357 497.295 −259.755 

200 214.987 468.297 603.150 −26.971 436.373 549.799 −143.590 

250 275.779 522.748 581.601 −14.713 429.766 578.920 −120.956 

298.15 335.234 576.416 576.416 0.000 423.861 608.197 −106.551 

300 337.493 578.497 576.422 0.622 423.644 609.339 −106.093 

350 396.970 635.032 580.751 18.998 418.181 640.732 −95.622 

400 452.229 691.701 591.080 40.248 413.424 672.850 −87.863 

450 502.369 747.913 605.390 64.135 409.295 705.530 −81.894 

500 547.256 803.211 622.416 90.397 405.713 738.661 −77.166 

600 622.693 909.926 661.521 149.043 399.898 805.827 −70.152 

700 682.536 1010.581 704.272 214.417 395.670 873.843 −65.206 

800 730.684 1104.976 748.524 285.162 392.845 942.352 −61.528 

900 770.043 1193.386 793.095 360.262 391.243 1011.134 −58.683 

1000 802.647 1276.258 837.312 438.946 390.697 1080.049 −56.415 

1100 829.941 1354.076 880.790 520.614 391.010 1148.985 −54.560 

1200 852.978 1427.305 923.312 604.792 392.037 1217.842 −53.010 

1300 872.557 1496.374 964.762 691.095 393.598 1286.602 −51.695 

1400 889.298 1561.666 1005.088 779.209 395.560 1355.230 −50.563 

1500 903.690 1623.524 1044.273 868.876 397.840 1423.707 −49.577 

1600 916.129 1682.254 1082.327 959.882 400.307 1492.017 −48.708 

1700 926.932 1738.125 1119.274 1052.048 402.889 1560.145 −47.936 

1800 936.358 1791.380 1155.145 1145.223 405.510 1628.181 −47.248 

1900 944.620 1842.233 1189.980 1239.280 408.138 1696.021 −46.626 

2000 951.893 1890.874 1223.817 1334.114 410.717 1763.749 −46.063 

2100 958.322 1937.476 1256.699 1429.631 413.172 1831.336 −45.551 

2200 964.028 1982.191 1288.667 1525.754 415.501 1898.813 −45.083 

2300 969.110 2025.158 1319.760 1622.416 417.697 1966.185 −44.653 

2400 973.654 2066.501 1350.018 1719.558 419.691 2033.420 −44.255 

2500 977.731 2106.332 1379.479 1817.131 421.494 2100.685 −43.891 

2600 981.400 2144.752 1408.178 1915.091 423.070 2167.770 −43.550 

2700 984.713 2181.853 1436.150 2013.399 424.422 2234.866 −43.235 

2800 987.712 2217.720 1463.426 2112.023 425.526 2301.941 −42.942 

2900 990.436 2252.428 1490.038 2210.932 426.352 2368.927 −42.668 

3000 992.917 2286.048 1516.014 2310.102 426.941 2435.915 −42.412 

3100 995.181 2318.643 1541.382 2409.509 427.220 2502.815 −42.171 

3200 997.253 2350.272 1566.168 2509.132 427.227 2569.780 −41.946 

3300 999.153 2380.989 1590.397 2608.953 426.945 2636.787 −41.736 

3400 1000.901 2410.843 1614.091 2708.957 426.347 2703.725 −41.537 

3500 1002.510 2439.880 1637.272 2809.129 425.436 2770.668 −41.349 

3600 1003.996 2468.143 1659.961 2909.455 424.234 2837.723 −41.173 

3700 1005.370 2495.670 1682.177 3009.924 422.712 2904.834 −41.008 

3800 1006.644 2522.499 1703.939 3110.526 420.841 2971.931 −40.851 

3900 1007.826 2548.662 1725.265 3211.250 418.663 3039.034 −40.702 

4000 1008.925 2574.192 1746.170 3312.088 416.162 3106.329 −40.564 

4100 1009.948 2599.118 1766.671 3413.033 413.302 3173.619 −40.432 

4200 1010.903 2623.467 1786.782 3514.076 410.111 3240.975 −40.307 

4300 1011.795 2647.264 1806.518 3615.211 406.574 3308.325 −40.187 

4400 1012.630 2670.535 1825.891 3716.433 402.702 3375.850 −40.076 

4500 1013.412 2693.300 1844.915 3817.735 398.507 3443.521 −39.971 

4600 1014.145 2715.582 1863.601 3919.114 393.939 3511.294 −39.871 

4700 1014.834 2737.400 1881.961 4020.563 389.012 3579.063 −39.776 

4800 1015.482 2758.772 1900.006 4122.079 383.772 3647.040 −39.687 

4900 1016.092 2779.717 1917.746 4223.658 378.147 3715.002 −39.602 

5000 1016.667 2800.251 1935.192 4325.296 372.228 3783.263 −39.523 

631
 
3.308. Naphtho[2,1-a]naphthacene
 

Other names: Naphtho[2'.1',1.2]tetracene 

Naphtho[b'

,b]chrysene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 220-82-6 

Point Group: Cs 

Length: 18.41 Å 

Width: 9.011 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.043 

Cartesian coordinates:

C 6.7619 -1.3611 0.0000 C -1.1893 2.4297 0.0000 H 6.2491 2.0253 0.0000

C 7.0470 0.0393 0.0000 C -2.4704 2.0058 0.0000 H 5.2511 -2.8771 0.0000

C 6.0403 0.9494 0.0000 C -1.7755 -0.3425 0.0000 H 3.8420 2.5160 0.0000

C 5.4795 -1.8052 0.0000 C -2.7966 0.6018 0.0000 H 2.8440 -2.3877 0.0000

C 4.3829 -0.8760 0.0000 C -3.3937 -2.1510 0.0000 H 1.4356 3.0015 0.0000

C 4.6677 0.5229 0.0000 C -2.0986 -1.7308 0.0000 H 0.4347 -1.8998 0.0000

C 3.6262 1.4404 0.0000 C -4.4599 -1.2047 0.0000 H -0.9483 3.4990 0.0000

C 3.0656 -1.3134 0.0000 C -4.1672 0.1729 0.0000 H -3.3082 2.7200 0.0000

C 2.0043 -0.3890 0.0000 C -5.2424 1.0984 0.0000 H -3.6375 -3.2195 0.0000

C 2.2881 1.0044 0.0000 C -6.5419 0.6627 0.0000 H -1.2684 -2.4539 0.0000

C 1.2128 1.9271 0.0000 C -6.8302 -0.7183 0.0000 H -5.0058 2.1733 0.0000

C 0.6549 -0.8201 0.0000 C -5.8110 -1.6351 0.0000 H -7.3675 1.3818 0.0000

C -0.3857 0.0859 0.0000 H 7.6004 -2.0651 0.0000 H -7.8744 -1.0474 0.0000

C -0.0951 1.4889 0.0000 H 8.0940 0.3595 0.0000 H -6.0252 -2.7099 0.0000

632
 
Table 3.308: Table of thermodynamic data as a function of temperature for Naphtho[2,1­

a]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.748 443.941 443.941 ∞

100 109.867 354.134 782.829 −42.870 470.582 518.225 −270.687 

200 214.321 460.488 595.137 −26.930 456.493 571.481 −149.252 

250 275.384 514.821 573.616 −14.699 449.860 600.996 −125.569 

298.15 335.011 568.435 568.435 0.000 443.941 630.656 −110.486 

300 337.276 570.515 568.442 0.622 443.723 631.813 −110.006 

350 396.857 627.025 572.769 18.990 438.253 663.606 −99.036 

400 452.175 683.684 583.094 40.236 433.491 696.124 −90.903 

450 502.350 739.891 597.400 64.121 429.360 729.205 −84.642 

500 547.260 795.189 614.423 90.383 425.778 762.738 −79.681 

600 622.735 901.907 653.523 149.031 419.966 830.706 −72.318 

700 682.615 1002.572 696.271 214.411 415.744 899.523 −67.122 

800 730.798 1096.980 740.524 285.165 412.928 968.832 −63.257 

900 770.184 1185.405 785.096 360.278 411.339 1038.413 −60.267 

1000 802.809 1268.292 829.315 438.977 410.808 1108.126 −57.881 

1100 830.115 1346.127 872.797 520.663 411.138 1177.857 −55.931 

1200 853.159 1419.372 915.323 604.858 412.183 1247.509 −54.302 

1300 872.739 1488.455 956.779 691.179 413.762 1317.061 −52.919 

1400 889.478 1553.760 997.109 779.312 415.743 1386.480 −51.729 

1500 903.866 1615.631 1036.300 868.997 418.040 1455.747 −50.693 

1600 916.299 1674.372 1074.359 960.020 420.525 1524.846 −49.780 

1700 927.095 1730.253 1111.311 1052.202 423.123 1593.761 −48.969 

1800 936.513 1783.517 1147.188 1145.393 425.760 1662.584 −48.246 

1900 944.768 1834.378 1182.027 1239.466 428.403 1731.210 −47.593 

2000 952.033 1883.027 1215.870 1334.314 430.997 1799.723 −47.003 

2100 958.455 1929.635 1248.757 1429.844 433.465 1868.095 −46.465 

2200 964.153 1974.357 1280.729 1525.980 435.807 1936.356 −45.974 

2300 969.229 2017.329 1311.827 1622.654 438.015 2004.511 −45.523 

2400 973.767 2058.677 1342.090 1719.808 440.021 2072.528 −45.106 

2500 977.837 2098.512 1371.555 1817.392 441.835 2140.576 −44.724 

2600 981.500 2136.936 1400.258 1915.362 443.421 2208.442 −44.367 

2700 984.808 2174.041 1428.234 2013.680 444.783 2276.320 −44.037 

2800 987.802 2209.911 1455.514 2112.313 445.896 2344.175 −43.730 

2900 990.522 2244.623 1482.129 2211.232 446.731 2411.942 −43.443 

3000 992.998 2278.245 1508.109 2310.410 447.329 2479.710 −43.175 

3100 995.258 2310.843 1533.480 2409.824 447.615 2547.391 −42.922 

3200 997.326 2342.474 1558.270 2509.455 447.630 2615.136 −42.687 

3300 999.223 2373.193 1582.501 2609.284 447.355 2682.923 −42.466 

3400 1000.967 2403.049 1606.198 2709.294 446.763 2750.640 −42.258 

3500 1002.573 2432.088 1629.382 2809.472 445.859 2818.362 −42.061 

3600 1004.056 2460.353 1652.074 2909.805 444.664 2886.196 −41.877 

3700 1005.428 2487.882 1674.293 3010.280 443.147 2954.087 −41.703 

3800 1006.698 2514.712 1696.057 3110.887 441.282 3021.962 −41.539 

3900 1007.878 2540.877 1717.385 3211.616 439.109 3089.843 −41.383 

4000 1008.975 2566.408 1738.293 3312.460 436.613 3157.917 −41.237 

4100 1009.996 2591.335 1758.796 3413.409 433.758 3225.986 −41.099 

4200 1010.949 2615.685 1778.909 3514.457 430.572 3294.120 −40.968 

4300 1011.840 2639.484 1798.647 3615.597 427.040 3362.248 −40.842 

4400 1012.672 2662.755 1818.022 3716.823 423.172 3430.550 −40.725 

4500 1013.453 2685.521 1837.048 3818.129 418.980 3498.999 −40.614 

4600 1014.184 2707.804 1855.736 3919.512 414.417 3567.551 −40.510 

4700 1014.872 2729.623 1874.098 4020.965 409.494 3636.097 −40.410 

4800 1015.518 2750.996 1892.145 4122.485 404.258 3704.852 −40.316 

4900 1016.127 2771.942 1909.887 4224.067 398.636 3773.591 −40.226 

5000 1016.701 2792.476 1927.334 4325.709 392.720 3842.630 −40.143 

633
 
3.309. Naphtho[1,2-b]chrysene
 

Other names: Dibenzo[c,k]tetraphene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 220-77-9 

Point Group: Cs 

Length: 17.99 Å 

Width: 8.726 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.062 

Cartesian coordinates:

C 6.1648 -0.5706 0.0000 C -0.6988 2.1345 0.0000 H 6.2717 2.8258 0.0000

C 6.6929 0.7036 0.0000 C -2.0386 1.9332 0.0000 H 3.7946 2.5121 0.0000

C 5.8432 1.8184 0.0000 C -1.7390 -0.4932 0.0000 H 2.4510 -3.2943 0.0000

C 4.4751 1.6467 0.0000 C -2.5914 0.6096 0.0000 H 4.9065 -2.9393 0.0000

C 4.7696 -0.7615 0.0000 C -3.6343 -2.0102 0.0000 H 1.9996 2.2542 0.0000

C 3.9157 0.3546 0.0000 C -2.2895 -1.8111 0.0000 H 0.1818 -2.3990 0.0000

C 2.8759 -2.2839 0.0000 C -4.5317 -0.8989 0.0000 H -0.2807 3.1476 0.0000

C 4.2126 -2.0908 0.0000 C -4.0167 0.4111 0.0000 H -2.7423 2.7799 0.0000

C 1.9636 -1.1669 0.0000 C -4.9224 1.5007 0.0000 H -4.0528 -3.0231 0.0000

C 2.4779 0.1551 0.0000 C -6.2773 1.2854 0.0000 H -1.5892 -2.6605 0.0000

C 1.5930 1.2298 0.0000 C -6.7887 -0.0279 0.0000 H -4.5113 2.5217 0.0000

C 0.5871 -1.3742 0.0000 C -5.9336 -1.1011 0.0000 H -6.9723 2.1314 0.0000

C -0.3066 -0.2954 0.0000 H 6.8259 -1.4447 0.0000 H -7.8727 -0.1814 0.0000

C 0.2084 1.0227 0.0000 H 7.7778 0.8508 0.0000 H -6.3226 -2.1256 0.0000

634
 
Table 3.309: Table of thermodynamic data as a function of temperature for Naphtho[1,2-b]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.233 414.274 414.274 ∞

100 111.768 362.093 793.134 −43.104 440.679 487.527 −254.653 

200 215.423 469.470 604.577 −27.021 426.734 539.926 −141.011 

250 276.299 524.027 582.987 −14.740 420.151 568.986 −118.881 

298.15 335.837 577.793 577.793 0.000 414.274 598.198 −104.800 

300 338.099 579.878 577.800 0.623 414.057 599.338 −104.352 

350 397.648 636.512 582.136 19.032 408.627 630.660 −94.119 

400 452.953 693.275 592.483 40.317 403.904 662.701 −86.538 

450 503.114 749.574 606.817 64.241 399.812 695.300 −80.707 

500 548.001 804.951 623.870 90.540 396.268 728.346 −76.088 

600 623.402 911.798 663.034 149.259 390.526 795.332 −69.238 

700 683.188 1012.559 705.844 214.701 386.366 863.155 −64.408 

800 731.277 1107.037 750.153 285.508 383.603 931.461 −60.817 

900 770.579 1195.513 794.776 360.664 382.058 1000.034 −58.039 

1000 803.133 1278.439 839.040 439.399 381.563 1068.734 −55.824 

1100 830.381 1356.301 882.561 521.114 381.922 1137.449 −54.012 

1200 853.377 1429.567 925.122 605.334 382.991 1206.082 −52.498 

1300 872.920 1498.666 966.609 691.675 384.590 1274.614 −51.214 

1400 889.628 1563.984 1006.967 779.823 386.587 1343.011 −50.107 

1500 903.992 1625.864 1046.183 869.522 388.898 1411.256 −49.143 

1600 916.405 1684.612 1084.264 960.557 391.394 1479.330 −48.294 

1700 927.185 1740.500 1121.236 1052.749 394.002 1547.221 −47.539 

1800 936.591 1793.769 1157.131 1145.948 396.648 1615.020 −46.866 

1900 944.835 1844.633 1191.987 1240.028 399.298 1682.620 −46.258 

2000 952.091 1893.285 1225.844 1334.882 401.898 1750.107 −45.707 

2100 958.506 1939.896 1258.745 1430.419 404.372 1817.453 −45.206 

2200 964.198 1984.620 1290.729 1526.559 406.719 1884.688 −44.747 

2300 969.269 2027.594 1321.839 1623.237 408.931 1951.817 −44.326 

2400 973.802 2068.943 1352.112 1720.395 410.941 2018.808 −43.937 

2500 977.869 2108.780 1381.587 1817.982 412.758 2085.828 −43.580 

2600 981.529 2147.205 1410.299 1915.955 414.347 2152.667 −43.247 

2700 984.833 2184.311 1438.283 2014.276 415.712 2219.519 −42.938 

2800 987.825 2220.182 1465.571 2112.912 416.827 2286.347 −42.651 

2900 990.543 2254.895 1492.194 2211.832 417.664 2353.087 −42.383 

3000 993.017 2288.518 1518.181 2311.012 418.264 2419.828 −42.132 

3100 995.275 2321.116 1543.559 2410.428 418.552 2486.481 −41.896 

3200 997.342 2352.748 1568.354 2510.061 418.568 2553.199 −41.676 

3300 999.238 2383.467 1592.591 2609.891 418.295 2619.958 −41.470 

3400 1000.981 2413.324 1616.293 2709.903 417.705 2686.648 −41.274 

3500 1002.586 2442.363 1639.482 2810.083 416.802 2753.342 −41.091 

3600 1004.068 2470.628 1662.179 2910.416 415.608 2820.149 −40.918 

3700 1005.439 2498.157 1684.403 3010.892 414.092 2887.012 −40.756 

3800 1006.709 2524.988 1706.172 3111.501 412.228 2953.859 −40.603 

3900 1007.888 2551.153 1727.504 3212.231 410.057 3020.713 −40.457 

4000 1008.984 2576.684 1748.416 3313.075 407.561 3087.759 −40.321 

4100 1010.005 2601.612 1768.922 3414.025 404.707 3154.800 −40.192 

4200 1010.957 2625.962 1789.039 3515.074 401.522 3221.907 −40.069 

4300 1011.847 2649.761 1808.780 3616.215 397.990 3289.007 −39.953 

4400 1012.680 2673.032 1828.159 3717.442 394.123 3356.282 −39.843 

4500 1013.459 2695.799 1847.188 3818.749 389.933 3423.703 −39.740 

4600 1014.191 2718.082 1865.879 3920.132 385.369 3491.227 −39.643 

4700 1014.878 2739.900 1884.244 4021.586 380.447 3558.745 −39.550 

4800 1015.524 2761.274 1902.293 4123.106 375.212 3626.473 −39.463 

4900 1016.133 2782.220 1920.038 4224.689 369.591 3694.184 −39.380 

5000 1016.706 2802.754 1937.488 4326.331 363.675 3762.195 −39.303 

635
 
3.310. Dibenzo[b,k]chrysene
 

Other names: Anthraceno[2,1-a]anthracene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 217-54-9 

Point Group: C2h 

Length: 18.42 Å 

Width: 8.732 Å 

Breadth: 3.886 Å 

L/B Ratio: 2.109 

Cartesian coordinates:

C 6.6219 -1.1837 0.0000 C -1.1583 -2.2634 0.0000 H 6.1963 2.2115 0.0000

C 6.9439 0.2026 0.0000 C 0.1380 -1.8734 0.0000 H 5.0659 -2.6577 0.0000

C 5.9581 1.1418 0.0000 C -2.2181 -1.2931 0.0000 H 3.7989 2.7647 0.0000

C 5.3231 -1.5925 0.0000 C -1.8911 0.0915 0.0000 H 2.6667 -2.1043 0.0000

C 4.2616 -0.6331 0.0000 C -2.9190 1.0318 0.0000 H 1.4274 3.3259 0.0000

C 4.5826 0.7482 0.0000 C -3.5512 -1.6960 0.0000 H -0.9545 2.6117 0.0000

C 3.5511 1.6960 0.0000 C -4.5826 -0.7482 0.0000 H -1.4274 -3.3260 0.0000

C 2.9191 -1.0318 0.0000 C -4.2616 0.6332 0.0000 H 0.9544 -2.6119 0.0000

C 1.8911 -0.0916 0.0000 C -5.3231 1.5926 0.0000 H -2.6666 2.1043 0.0000

C 2.2180 1.2930 0.0000 C -6.6219 1.1838 0.0000 H -3.7989 -2.7647 0.0000

C 1.1583 2.2633 0.0000 C -6.9439 -0.2025 0.0000 H -5.0658 2.6578 0.0000

C -0.1380 1.8733 0.0000 C -5.9582 -1.1418 0.0000 H -7.4382 1.9136 0.0000

C 0.4973 -0.4837 0.0000 H 7.4382 -1.9135 0.0000 H -7.9982 -0.4978 0.0000

C -0.4973 0.4837 0.0000 H 7.9982 0.4979 0.0000 H -6.1964 -2.2114 0.0000

636
 
Table 3.310: Table of thermodynamic data as a function of temperature for Dibenzo[b,k]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.572 435.400 435.400 ∞

100 109.295 345.775 773.493 −42.772 462.138 510.617 −266.714 

200 213.832 451.780 586.191 −26.882 448.000 564.729 −147.489 

250 274.895 506.004 564.705 −14.675 441.343 594.683 −124.250 

298.15 334.537 559.533 559.533 0.000 435.400 624.769 −109.455 

300 336.803 561.610 559.540 0.621 435.181 625.943 −108.984 

350 396.407 618.049 563.861 18.966 429.688 658.183 −98.226 

400 451.750 674.649 574.173 40.190 424.904 691.151 −90.253 

450 501.950 730.807 588.464 64.055 420.753 724.686 −84.118 

500 546.886 786.064 605.470 90.297 417.151 758.673 −79.256 

600 622.410 892.719 644.536 148.910 411.304 827.557 −72.044 

700 682.334 993.337 687.252 214.260 407.052 897.296 −66.956 

800 730.555 1087.710 731.475 284.988 404.210 967.530 −63.172 

900 769.973 1176.108 776.021 360.078 402.598 1038.039 −60.245 

1000 802.625 1258.975 820.217 438.758 402.048 1108.683 −57.910 

1100 829.954 1336.793 863.678 520.426 402.360 1179.347 −56.001 

1200 853.017 1410.025 906.186 604.606 403.390 1249.932 −54.407 

1300 872.613 1479.097 947.625 690.914 404.956 1320.420 −53.054 

1400 889.366 1544.394 987.940 779.034 406.924 1390.775 −51.889 

1500 903.766 1606.257 1027.118 868.709 409.211 1460.980 −50.875 

1600 916.208 1664.991 1065.165 959.722 411.686 1531.015 −49.981 

1700 927.013 1720.868 1102.106 1051.896 414.276 1600.869 −49.188 

1800 936.439 1774.127 1137.972 1145.079 416.905 1670.631 −48.479 

1900 944.700 1824.984 1172.803 1239.145 419.541 1740.197 −47.840 

2000 951.971 1873.630 1206.637 1333.986 422.128 1809.649 −47.262 

2100 958.398 1920.235 1239.516 1429.511 424.591 1878.960 −46.736 

2200 964.101 1964.954 1271.481 1525.642 426.928 1948.161 −46.254 

2300 969.181 2007.924 1302.572 1622.311 429.131 2017.257 −45.812 

2400 973.722 2049.270 1332.828 1719.460 431.132 2086.215 −45.404 

2500 977.796 2089.103 1362.288 1817.039 432.941 2155.203 −45.030 

2600 981.462 2127.526 1390.985 1915.005 434.523 2224.010 −44.680 

2700 984.772 2164.630 1418.956 2013.320 435.882 2292.829 −44.357 

2800 987.769 2200.499 1446.231 2111.949 436.991 2361.626 −44.056 

2900 990.490 2235.209 1472.842 2210.864 437.822 2430.334 −43.774 

3000 992.968 2268.830 1498.817 2310.039 438.417 2499.044 −43.511 

3100 995.230 2301.427 1524.185 2409.451 438.701 2567.666 −43.264 

3200 997.300 2333.058 1548.970 2509.079 438.713 2636.353 −43.033 

3300 999.198 2363.776 1573.198 2608.905 438.435 2705.081 −42.817 

3400 1000.943 2393.631 1596.892 2708.913 437.841 2773.740 −42.612 

3500 1002.551 2422.669 1620.072 2809.089 436.935 2842.404 −42.420 

3600 1004.035 2450.933 1642.761 2909.419 435.737 2911.180 −42.239 

3700 1005.408 2478.462 1664.977 3009.893 434.218 2980.012 −42.069 

3800 1006.680 2505.291 1686.739 3110.498 432.352 3048.830 −41.908 

3900 1007.860 2531.456 1708.064 3211.225 430.177 3117.653 −41.755 

4000 1008.958 2556.986 1728.970 3312.067 427.679 3186.669 −41.613 

4100 1009.980 2581.913 1749.470 3413.014 424.822 3255.680 −41.477 

4200 1010.934 2606.263 1769.581 3514.061 421.635 3324.756 −41.349 

4300 1011.825 2630.061 1789.317 3615.199 418.101 3393.826 −41.226 

4400 1012.658 2653.332 1808.690 3716.424 414.232 3463.071 −41.111 

4500 1013.439 2676.098 1827.714 3817.729 410.039 3532.463 −41.003 

4600 1014.171 2698.380 1846.400 3919.110 405.474 3601.957 −40.901 

4700 1014.859 2720.199 1864.760 4020.562 400.550 3671.445 −40.803 

4800 1015.506 2741.572 1882.805 4122.080 395.312 3741.143 −40.711 

4900 1016.116 2762.517 1900.546 4223.662 389.690 3810.824 −40.623 

5000 1016.690 2783.051 1917.991 4325.302 383.772 3880.805 −40.542 

637
 
3.311. Benzo[c]picene
 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 217-37-8 

Point Group: C2h 

Length: 18.04 Å 

Width: 7.960 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.266 

Cartesian coordinates:

C 6.1325 -1.4235 0.0000 C -0.4967 1.8030 0.0000 H 6.4510 1.9723 0.0000

C 6.7470 -0.1571 0.0000 C -1.8551 1.7193 0.0000 H 4.2702 -2.5128 0.0000

C 5.9801 0.9827 0.0000 C -1.7455 -0.7151 0.0000 H 4.2607 3.0498 0.0000

C 4.7631 -1.5286 0.0000 C -2.5110 0.4546 0.0000 H 1.7802 2.8910 0.0000

C 3.9506 -0.3703 0.0000 C -3.7605 -2.0745 0.0000 H -0.0079 -2.7812 0.0000

C 4.5684 0.8932 0.0000 C -2.4064 -1.9857 0.0000 H 2.4806 -2.6254 0.0000

C 3.7605 2.0745 0.0000 C -4.5685 -0.8932 0.0000 H 0.0080 2.7811 0.0000

C 2.4063 1.9857 0.0000 C -3.9506 0.3704 0.0000 H -2.4804 2.6254 0.0000

C 2.5110 -0.4546 0.0000 C -4.7631 1.5287 0.0000 H -4.2607 -3.0498 0.0000

C 1.7456 0.7151 0.0000 C -6.1325 1.4235 0.0000 H -1.7802 -2.8910 0.0000

C 0.4968 -1.8030 0.0000 C -6.7471 0.1571 0.0000 H -4.2703 2.5129 0.0000

C 1.8552 -1.7193 0.0000 C -5.9802 -0.9826 0.0000 H -6.7562 2.3234 0.0000

C -0.3114 -0.6284 0.0000 H 6.7562 -2.3233 0.0000 H -7.8399 0.0903 0.0000

C 0.3114 0.6284 0.0000 H 7.8398 -0.0903 0.0000 H -6.4510 -1.9722 0.0000

638
 
Table 3.311: Table of thermodynamic data as a function of temperature for Benzo[c]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.902 413.793 413.793 ∞

100 111.092 352.201 780.771 −42.857 440.446 488.282 −255.047 

200 214.126 458.913 593.283 −26.874 426.401 541.704 −141.476 

250 274.779 513.155 571.809 −14.663 419.747 571.299 −119.364 

298.15 334.182 566.641 566.641 0.000 413.793 601.042 −105.298 

300 336.441 568.715 566.648 0.620 413.573 602.203 −104.851 

350 395.935 625.089 570.964 18.944 408.058 634.089 −94.631 

400 451.249 681.623 581.265 40.144 403.250 666.707 −87.061 

450 501.461 737.724 595.539 63.983 399.074 699.894 −81.240 

500 546.421 792.930 612.527 90.202 395.448 733.537 −76.631 

600 621.985 899.504 651.553 148.770 389.557 801.739 −69.796 

700 681.922 1000.058 694.232 214.078 385.263 870.803 −64.979 

800 730.138 1094.376 738.419 284.765 382.380 940.367 −61.398 

900 769.548 1182.724 782.931 359.813 380.726 1010.213 −58.630 

1000 802.194 1265.546 827.096 438.450 380.133 1080.197 −56.423 

1100 829.523 1343.322 870.527 520.075 380.402 1150.206 −54.618 

1200 852.592 1416.517 913.006 604.213 381.390 1220.140 −53.110 

1300 872.200 1485.556 954.419 690.479 382.913 1289.980 −51.831 

1400 888.967 1550.823 994.709 778.558 384.841 1359.691 −50.730 

1500 903.384 1612.659 1033.863 868.194 387.088 1429.254 −49.770 

1600 915.845 1671.369 1071.888 959.170 389.527 1498.651 −48.925 

1700 926.669 1727.224 1108.808 1051.308 392.081 1567.868 −48.174 

1800 936.114 1780.465 1144.655 1144.458 394.677 1636.996 −47.503 

1900 944.393 1831.304 1179.466 1238.492 397.281 1705.928 −46.898 

2000 951.682 1879.935 1213.283 1333.304 399.838 1774.749 −46.351 

2100 958.125 1926.526 1246.145 1428.800 402.273 1843.431 −45.852 

2200 963.844 1971.233 1278.095 1524.905 404.583 1912.003 −45.396 

2300 968.939 2014.192 1309.171 1621.549 406.761 1980.471 −44.977 

2400 973.494 2055.528 1339.414 1718.674 408.739 2048.803 −44.590 

2500 977.581 2095.352 1368.860 1816.232 410.526 2117.166 −44.235 

2600 981.259 2133.767 1397.545 1914.177 412.087 2185.349 −43.903 

2700 984.580 2170.863 1425.503 2012.472 413.426 2253.544 −43.597 

2800 987.587 2206.725 1452.767 2111.082 414.517 2321.717 −43.311 

2900 990.319 2241.429 1479.367 2209.980 415.330 2389.804 −43.044 

3000 992.805 2275.045 1505.332 2309.138 415.909 2457.892 −42.795 

3100 995.076 2307.636 1530.690 2408.534 416.176 2525.892 −42.560 

3200 997.153 2339.262 1555.466 2508.147 416.173 2593.958 −42.341 

3300 999.059 2369.976 1579.685 2607.959 415.881 2662.067 −42.136 

3400 1000.811 2399.827 1603.370 2707.953 415.274 2730.106 −41.942 

3500 1002.425 2428.862 1626.543 2808.116 414.355 2798.150 −41.759 

3600 1003.915 2457.122 1649.224 2908.434 413.145 2866.307 −41.588 

3700 1005.293 2484.647 1671.432 3008.896 411.614 2934.521 −41.427 

3800 1006.570 2511.474 1693.187 3109.490 409.736 3002.720 −41.274 

3900 1007.756 2537.636 1714.506 3210.207 407.551 3070.925 −41.130 

4000 1008.858 2563.164 1735.404 3311.038 405.043 3139.323 −40.995 

4100 1009.885 2588.088 1755.899 3411.976 402.176 3207.716 −40.866 

4200 1010.842 2612.435 1776.004 3513.013 398.979 3276.175 −40.744 

4300 1011.737 2636.232 1795.733 3614.142 395.437 3344.628 −40.628 

4400 1012.574 2659.501 1815.101 3715.358 391.559 3413.256 −40.520 

4500 1013.358 2682.265 1834.119 3816.655 387.358 3482.031 −40.418 

4600 1014.094 2704.546 1852.800 3918.028 382.785 3550.908 −40.321 

4700 1014.785 2726.362 1871.155 4019.473 377.853 3619.780 −40.229 

4800 1015.435 2747.734 1889.196 4120.984 372.608 3688.862 −40.142 

4900 1016.047 2768.678 1906.931 4222.558 366.979 3757.927 −40.059 

5000 1016.623 2789.211 1924.372 4324.192 361.055 3827.292 −39.983 

639
 
3.312. Hexacene
 

Other names: 2,3-Benzo-6,7-naphthoanthracene 

Formula: C26H16 

Mass: 328.405 g/mol 

CAS Number: 258-31-1 

Point Group: D2h 

Length: 18.94 Å 

Width: 7.429 Å 

Breadth: 3.882 Å 

L/B Ratio: 2.549 

Cartesian coordinates:

C -7.3015 0.7192 0.0000 C 1.2269 -1.4060 0.0000 H -6.1294 -2.5034 0.0000

C -7.3017 -0.7165 0.0000 C 1.2274 1.4056 0.0000 H -6.1285 2.5057 0.0000

C -6.1393 -1.4075 0.0000 C 2.4339 0.7158 0.0000 H -3.6745 -2.5046 0.0000

C -6.1388 1.4098 0.0000 C 2.4337 -0.7167 0.0000 H -3.6736 2.5060 0.0000

C -4.8691 0.7210 0.0000 C 3.6810 -1.4089 0.0000 H -1.2248 -2.5027 0.0000

C -4.8694 -0.7192 0.0000 C 3.6816 1.4075 0.0000 H -1.2239 2.5032 0.0000

C -3.6816 -1.4076 0.0000 C 4.8695 0.7191 0.0000 H 1.2240 -2.5032 0.0000

C -3.6811 1.4089 0.0000 C 4.8692 -0.7210 0.0000 H 1.2249 2.5028 0.0000

C -2.4335 0.7168 0.0000 C 6.1387 -1.4098 0.0000 H 3.6736 -2.5060 0.0000

C -2.4338 -0.7159 0.0000 C 7.3015 -0.7192 0.0000 H 3.6746 2.5046 0.0000

C -1.2276 -1.4056 0.0000 C 7.3018 0.7164 0.0000 H 6.1284 -2.5057 0.0000

C -1.2270 1.4061 0.0000 C 6.1392 1.4075 0.0000 H 8.2658 -1.2376 0.0000

C 0.0002 0.7146 0.0000 H -8.2659 1.2375 0.0000 H 8.2663 1.2345 0.0000

C -0.0000 -0.7145 0.0000 H -8.2663 -1.2345 0.0000 H 6.1294 2.5034 0.0000

640
 
Table 3.312: Table of thermodynamic data as a function of temperature for Hexacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.832 503.686 503.686 ∞

100 109.137 339.743 770.334 −43.059 530.137 579.219 −302.547 

200 215.412 446.160 581.659 −27.100 516.068 633.922 −165.560 

250 277.173 500.817 559.998 −14.795 509.508 664.145 −138.763 

298.15 337.204 554.784 554.784 0.000 503.686 694.471 −121.666 

300 339.479 556.877 554.791 0.626 503.472 695.653 −121.121 

350 399.234 613.743 559.145 19.109 498.117 728.119 −108.664 

400 454.566 670.721 569.533 40.475 493.475 761.293 −99.413 

450 504.668 727.206 583.921 64.478 489.462 795.016 −92.281 

500 549.463 782.742 601.036 90.853 485.993 829.176 −86.622 

600 624.681 889.840 640.326 149.708 480.388 898.369 −78.208 

700 684.327 990.787 683.257 215.271 476.349 968.378 −72.260 

800 732.316 1085.410 727.677 286.186 473.694 1038.854 −67.829 

900 771.541 1174.004 772.401 361.443 472.249 1109.584 −64.397 

1000 804.031 1257.027 816.757 440.271 471.847 1180.429 −61.658 

1100 831.222 1334.972 860.361 522.073 472.293 1251.281 −59.417 

1200 854.164 1408.309 902.998 606.374 473.444 1322.044 −57.546 

1300 873.655 1477.470 944.554 692.791 475.119 1392.698 −55.958 

1400 890.314 1542.840 984.975 781.011 477.187 1463.212 −54.592 

1500 904.632 1604.766 1024.248 870.776 479.564 1533.569 −53.403 

1600 917.001 1663.554 1062.384 961.872 482.122 1603.751 −52.356 

1700 927.740 1719.476 1099.405 1054.122 484.788 1673.747 −51.427 

1800 937.108 1772.776 1135.345 1147.375 487.487 1743.646 −50.598 

1900 945.317 1823.667 1170.244 1241.505 490.187 1813.344 −49.851 

2000 952.541 1872.343 1204.141 1336.405 492.833 1882.927 −49.176 

2100 958.926 1918.976 1237.078 1431.985 495.351 1952.366 −48.561 

2200 964.591 1963.718 1269.097 1528.167 497.738 2021.691 −48.000 

2300 969.637 2006.709 1300.239 1624.883 499.989 2090.909 −47.485 

2400 974.147 2048.074 1330.542 1722.076 502.034 2159.988 −47.010 

2500 978.192 2087.924 1360.045 1819.697 503.884 2229.095 −46.573 

2600 981.833 2126.361 1388.784 1917.701 505.505 2298.019 −46.167 

2700 985.119 2163.479 1416.793 2016.051 506.899 2366.954 −45.791 

2800 988.095 2199.360 1444.105 2114.714 508.042 2435.865 −45.441 

2900 990.797 2234.081 1470.750 2213.661 508.905 2504.687 −45.113 

3000 993.257 2267.713 1496.758 2312.866 509.530 2573.509 −44.808 

3100 995.502 2300.319 1522.156 2412.305 509.841 2642.242 −44.521 

3200 997.557 2331.958 1546.970 2511.960 509.880 2711.039 −44.252 

3300 999.442 2362.683 1571.225 2611.811 509.627 2779.877 −44.001 

3400 1001.174 2392.546 1594.945 2711.843 509.057 2848.645 −43.763 

3500 1002.770 2421.591 1618.150 2812.041 508.173 2917.417 −43.539 

3600 1004.243 2449.861 1640.862 2912.393 506.997 2986.301 −43.329 

3700 1005.605 2477.395 1663.101 3012.886 505.498 3055.240 −43.131 

3800 1006.868 2504.229 1684.884 3113.511 503.651 3124.164 −42.944 

3900 1008.039 2530.398 1706.230 3214.257 501.495 3193.093 −42.766 

4000 1009.129 2555.934 1727.155 3315.116 499.014 3262.215 −42.599 

4100 1010.143 2580.864 1747.674 3416.080 496.174 3331.331 −42.441 

4200 1011.090 2605.218 1767.803 3517.142 493.002 3400.512 −42.291 

4300 1011.974 2629.020 1787.556 3618.296 489.484 3469.686 −42.147 

4400 1012.801 2652.294 1806.945 3719.535 485.629 3539.035 −42.013 

4500 1013.576 2675.063 1825.985 3820.854 481.450 3608.530 −41.886 

4600 1014.303 2697.349 1844.686 3922.249 476.898 3678.127 −41.766 

4700 1014.985 2719.170 1863.061 4023.713 471.987 3747.718 −41.650 

4800 1015.628 2740.546 1881.120 4125.244 466.762 3817.519 −41.542 

4900 1016.232 2761.493 1898.874 4226.838 461.151 3887.303 −41.438 

5000 1016.802 2782.030 1916.332 4328.490 455.245 3957.386 −41.342 

641
 
3.313. 8H-Tribenzo[a,cd,l]pyrene
 

Other names: [Phenanthreno-9',10':9,10]phenanthrene-1,1'methylene 

Formula: C27H16 

Mass: 340.416 g/mol 

CAS Number: 190-61-4 

Point Group: C2 

Length: 13.71 Å 

Width: 12.75 Å 

Breadth: 5.204 Å 

L/B Ratio: 1.076 

Cartesian coordinates:

C 2.5493 3.5578 -0.7489 C -3.7454 2.8785 0.4877 H 4.7027 3.4014 -0.5785

C 1.3408 2.9131 -0.5997 C -3.7043 1.5476 0.1393 H 2.4280 -4.4440 0.4485

C 3.7042 1.5475 -0.1395 C -2.4592 -0.5658 -0.1945 H 4.5626 -3.2050 0.7182

C 3.7454 2.8786 -0.4878 C -3.6502 -1.2800 -0.4262 H 4.5959 -0.7234 0.5098

C 2.4756 0.8656 -0.0206 C -3.6351 -2.6538 -0.5327 H -0.4158 3.4656 0.8135

C 1.2652 1.5663 -0.1835 C -2.4315 -3.3498 -0.3887 H -2.5788 4.6029 1.0745

C 2.4592 -0.5658 0.1944 C -1.2378 -1.2557 -0.1064 H -4.7027 3.4015 0.5785

C 2.4316 -3.3497 0.3887 C -1.2450 -2.6663 -0.1713 H -4.6365 0.9903 -0.0396

C 3.6352 -2.6537 0.5326 C 0.0000 -3.4632 0.0001 H -4.5957 -0.7233 -0.5099

C 3.6502 -1.2799 0.4261 C 1.2451 -2.6662 0.1714 H -4.5624 -3.2052 -0.7185

C -0.0000 0.8706 0.0000 C 1.2378 -1.2557 0.1064 H -2.4280 -4.4441 -0.4485

C -2.4756 0.8656 0.0205 C -0.0000 -0.5152 0.0000 H 0.1261 -4.1333 -0.8766

C -1.2653 1.5662 0.1835 H 2.5786 4.6029 -1.0743 H -0.1260 -4.1331 0.8770

C -1.3409 2.9131 0.5999 H 0.4159 3.4660 -0.8133

C -2.5493 3.5578 0.7490 H 4.6366 0.9904 0.0394

642
 
Table 3.313: Table of thermodynamic data as a function of temperature for 8HTribenzo[a,cd,l]pyrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.312 441.334 441.334 ∞

100 109.931 349.066 783.605 −43.454 468.382 516.627 −269.853 

200 217.371 456.567 593.225 −27.332 454.150 570.538 −149.006 

250 279.439 511.685 571.379 −14.924 447.398 600.416 −125.447 

298.15 340.363 566.119 566.119 0.000 441.334 630.451 −110.450 

300 342.685 568.231 566.125 0.632 441.110 631.623 −109.973 

350 403.924 625.697 570.524 19.311 435.480 663.833 −99.070 

400 461.021 683.415 581.029 40.955 430.564 696.790 −90.990 

450 512.943 740.766 595.597 65.326 426.292 730.329 −84.773 

500 559.480 797.265 612.948 92.159 422.582 764.335 −79.848 

600 637.721 906.467 652.846 152.173 416.558 833.282 −72.542 

700 699.730 1009.609 696.520 219.162 412.173 903.111 −67.390 

800 749.523 1106.412 741.772 291.713 409.232 973.451 −63.559 

900 790.126 1197.116 787.381 368.762 407.544 1044.077 −60.595 

1000 823.676 1282.155 832.652 449.503 406.933 1114.845 −58.232 

1100 851.694 1362.013 877.183 533.313 407.192 1185.639 −56.300 

1200 875.290 1437.160 920.748 619.695 408.174 1256.360 −54.687 

1300 895.305 1508.033 963.224 708.252 409.689 1326.986 −53.318 

1400 912.390 1575.024 1004.553 798.659 411.604 1397.485 −52.140 

1500 927.057 1638.485 1044.719 890.649 413.833 1467.836 −51.114 

1600 939.717 1698.730 1083.728 984.003 416.244 1538.023 −50.210 

1700 950.699 1756.037 1121.603 1078.537 418.761 1608.032 −49.408 

1800 960.273 1810.655 1158.379 1174.096 421.310 1677.955 −48.692 

1900 968.658 1862.803 1194.092 1270.552 423.856 1747.684 −48.046 

2000 976.033 1912.681 1228.783 1367.794 426.345 1817.306 −47.462 

2100 982.549 1960.462 1262.496 1465.730 428.700 1886.793 −46.930 

2200 988.328 2006.306 1295.270 1564.279 430.919 1956.173 −46.445 

2300 993.474 2050.355 1327.149 1663.374 432.995 2025.455 −45.999 

2400 998.072 2092.736 1358.171 1762.956 434.858 2094.603 −45.587 

2500 1002.196 2133.564 1388.375 1862.973 436.520 2163.790 −45.209 

2600 1005.906 2172.945 1417.798 1963.381 437.945 2232.798 −44.857 

2700 1009.254 2210.972 1446.475 2064.142 439.135 2301.828 −44.531 

2800 1012.286 2247.732 1474.438 2165.222 440.067 2370.842 −44.228 

2900 1015.038 2283.303 1501.720 2266.590 440.709 2439.773 −43.944 

3000 1017.543 2317.757 1528.350 2368.221 441.106 2508.712 −43.680 

3100 1019.830 2351.160 1554.356 2470.091 441.181 2577.567 −43.431 

3200 1021.922 2383.572 1579.765 2572.180 440.974 2646.498 −43.199 

3300 1023.841 2415.048 1604.602 2674.470 440.467 2715.478 −42.982 

3400 1025.604 2445.639 1628.891 2776.943 439.634 2784.393 −42.776 

3500 1027.229 2475.393 1652.654 2879.586 438.477 2853.318 −42.583 

3600 1028.728 2504.352 1675.911 2982.385 437.020 2922.368 −42.402 

3700 1030.114 2532.557 1698.685 3085.328 435.231 2991.480 −42.231 

3800 1031.399 2560.046 1720.992 3188.404 433.084 3060.584 −42.070 

3900 1032.591 2586.852 1742.851 3291.605 430.619 3129.699 −41.917 

4000 1033.700 2613.009 1764.279 3394.920 427.820 3199.019 −41.774 

4100 1034.732 2638.547 1785.293 3498.342 424.653 3268.339 −41.638 

4200 1035.695 2663.493 1805.907 3601.864 421.143 3337.732 −41.510 

4300 1036.595 2687.874 1826.135 3705.479 417.278 3407.123 −41.387 

4400 1037.436 2711.715 1845.992 3809.181 413.068 3476.700 −41.273 

4500 1038.225 2735.038 1865.490 3912.965 408.524 3546.433 −41.165 

4600 1038.964 2757.865 1884.642 4016.824 403.597 3616.277 −41.063 

4700 1039.659 2780.217 1903.460 4120.756 398.300 3686.120 −40.966 

4800 1040.312 2802.112 1921.955 4224.755 392.681 3756.185 −40.875 

4900 1040.927 2823.569 1940.137 4328.817 386.665 3826.235 −40.787 

5000 1041.506 2844.604 1958.017 4432.939 380.346 3896.599 −40.707 

643
 
3.314. 9H-Naphtho[1,2,3-cd]perylene
 

Other names: 9H-Dibenzo[de,rst]pentaphene 

Formula: C27H16 

Mass: 340.416 g/mol 

CAS Number: 188-77-2 

Point Group: Cs 

Length: 15.95 Å 

Width: 9.172 Å 

Breadth: 4.171 Å 

L/B Ratio: 1.739 

Cartesian coordinates:

C 5.7218 -1.5272 -0.0000 C 2.0366 -0.7664 0.0000 H 3.9089 -2.7036 -0.0000

C 6.2670 -0.2456 0.0000 C 1.1826 0.3773 0.0000 H 3.4584 2.5429 0.8858

C 5.4302 0.8605 0.0000 C -2.5232 1.1677 -0.0000 H 3.4584 2.5429 -0.8858

C 4.3459 -1.6932 -0.0000 C -3.3785 2.2506 -0.0000 H 1.2905 3.7970 0.0000

C 3.4882 -0.5843 0.0000 C -4.7760 2.0708 -0.0000 H -1.1727 3.4912 0.0000

C 4.0408 0.7019 0.0000 C -5.3130 0.8111 0.0000 H -0.3349 -3.2196 0.0000

C 3.1942 1.9272 0.0000 C -2.2155 -1.2993 0.0000 H 2.1334 -2.9126 -0.0000

C 1.7228 1.6926 0.0000 C -3.0634 -0.1523 0.0000 H -2.9609 3.2692 -0.0000

C 0.8789 2.7812 0.0000 C -4.4639 -0.3271 0.0000 H -5.4248 2.9528 -0.0000

C -0.5145 2.6085 0.0000 C -5.0073 -1.6390 0.0000 H -6.3987 0.6630 0.0000

C -1.0728 1.3463 0.0000 C -4.1773 -2.7282 0.0000 H -6.0962 -1.7622 0.0000

C -0.2209 0.2023 0.0000 C -2.7786 -2.5592 0.0000 H -4.5898 -3.7425 0.0000

C -0.7660 -1.1162 0.0000 H 6.3791 -2.4026 -0.0000 H -2.1234 -3.4439 0.0000

C 0.0858 -2.2020 0.0000 H 7.3535 -0.1117 0.0000

C 1.4783 -2.0278 -0.0000 H 5.8568 1.8700 0.0000

644
 
Table 3.314: Table of thermodynamic data as a function of temperature for 9H-Naphtho[1,2,3­

cd]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.724 434.881 434.881 ∞

100 111.434 365.555 801.397 −43.584 461.798 508.395 −265.553 

200 217.947 473.671 610.562 −27.378 447.650 560.618 −146.415 

250 279.923 528.907 588.682 −14.944 440.925 589.637 −123.195 

298.15 340.708 583.415 583.415 0.000 434.881 618.841 −108.416 

300 343.023 585.530 583.422 0.632 434.658 619.981 −107.946 

350 404.096 643.036 587.824 19.324 429.041 651.325 −97.203 

400 461.043 700.766 598.335 40.973 424.129 683.414 −89.243 

450 512.848 758.113 612.908 65.342 419.855 716.086 −83.119 

500 559.305 814.597 630.261 92.168 416.138 749.225 −78.269 

600 637.471 923.759 670.159 152.160 410.092 816.441 −71.076 

700 699.478 1026.862 713.828 219.124 405.681 884.542 −66.004 

800 749.298 1123.633 759.070 291.650 402.717 953.159 −62.234 

900 789.939 1214.313 804.670 368.679 401.008 1022.064 −59.318 

1000 823.527 1299.334 849.930 449.404 400.380 1091.113 −56.993 

1100 851.577 1379.179 894.452 533.200 400.626 1160.191 −55.092 

1200 875.201 1454.318 938.008 619.572 401.597 1229.195 −53.504 

1300 895.238 1525.184 980.475 708.121 403.105 1298.106 −52.157 

1400 912.339 1592.170 1021.798 798.522 405.014 1366.889 −50.998 

1500 927.020 1655.628 1061.956 890.508 407.239 1435.527 −49.988 

1600 939.690 1715.871 1100.959 983.859 409.646 1503.999 −49.100 

1700 950.680 1773.177 1138.830 1078.390 412.162 1572.294 −48.310 

1800 960.260 1827.794 1175.601 1173.948 414.708 1640.503 −47.605 

1900 968.650 1879.942 1211.309 1270.403 417.254 1708.518 −46.969 

2000 976.029 1929.819 1245.997 1367.644 419.743 1776.427 −46.395 

2100 982.548 1977.601 1279.705 1465.580 422.097 1844.199 −45.871 

2200 988.329 2023.445 1312.477 1564.129 424.316 1911.866 −45.393 

2300 993.476 2067.494 1344.352 1663.224 426.392 1979.434 −44.953 

2400 998.076 2109.874 1375.372 1762.806 428.256 2046.867 −44.548 

2500 1002.200 2150.703 1405.574 1862.824 429.918 2114.341 −44.176 

2600 1005.911 2190.084 1434.994 1963.233 431.343 2181.635 −43.829 

2700 1009.260 2228.111 1463.669 2063.994 432.534 2248.952 −43.508 

2800 1012.292 2264.871 1491.630 2165.074 433.466 2316.251 −43.209 

2900 1015.044 2300.442 1518.910 2266.443 434.109 2383.468 −42.930 

3000 1017.550 2334.897 1545.539 2368.075 434.507 2450.693 −42.669 

3100 1019.836 2368.300 1571.543 2469.946 434.582 2517.835 −42.424 

3200 1021.929 2400.712 1596.951 2572.035 434.376 2585.051 −42.196 

3300 1023.847 2432.188 1621.787 2674.326 433.870 2652.317 −41.982 

3400 1025.611 2462.780 1646.074 2776.800 433.037 2719.518 −41.779 

3500 1027.235 2492.533 1669.835 2879.443 431.882 2786.729 −41.589 

3600 1028.734 2521.493 1693.092 2982.243 430.425 2854.065 −41.411 

3700 1030.121 2549.698 1715.864 3085.186 428.637 2921.463 −41.243 

3800 1031.405 2577.187 1738.170 3188.263 426.490 2988.853 −41.084 

3900 1032.597 2603.994 1760.029 3291.464 424.026 3056.253 −40.933 

4000 1033.706 2630.151 1781.456 3394.780 421.227 3123.859 −40.793 

4100 1034.738 2655.689 1802.469 3498.203 418.060 3191.465 −40.659 

4200 1035.701 2680.635 1823.081 3601.725 414.552 3259.144 −40.533 

4300 1036.600 2705.016 1843.309 3705.341 410.687 3326.821 −40.412 

4400 1037.442 2728.857 1863.165 3809.043 406.477 3394.684 −40.299 

4500 1038.230 2752.180 1882.663 3912.827 401.934 3462.702 −40.193 

4600 1038.969 2775.008 1901.815 4016.688 397.007 3530.833 −40.093 

4700 1039.664 2797.359 1920.632 4120.620 391.711 3598.961 −39.997 

4800 1040.317 2819.255 1939.126 4224.619 386.092 3667.311 −39.908 

4900 1040.931 2840.712 1957.307 4328.682 380.077 3735.648 −39.822 

5000 1041.511 2861.747 1975.186 4432.804 373.759 3804.298 −39.742 

645
 
3.315. Truxene
 

Other names: 10,15-Dihydrotribenzo[a,f,k]trindene 

Triindeno[2,3:2'

,3':2””,3””]benzene 

Formula: C27H18 

Mass: 342.432 g/mol 

CAS Number: 548-35-6 

Point Group: C3h 

Length: 14.35 Å 

Width: 13.55 Å 

Breadth: 4.182 Å 

L/B Ratio: 1.059 

Cartesian coordinates:

C -0.1807 1.3903 0.0000 C -2.4401 -1.4654 0.0000 H -3.0262 1.5078 0.8891

C 1.1334 0.8277 0.0000 C -3.4099 -0.4344 0.0000 H 5.1240 -4.2084 -0.0000

C 2.1625 1.9212 0.0000 C -4.7589 -0.7340 0.0000 H 5.8401 -1.8403 -0.0000

C -1.1136 -0.8516 0.0000 C -5.1417 -2.0780 -0.0000 H 4.1525 -0.0016 0.0000

C -1.2835 0.5677 0.0000 C -4.1906 -3.0913 -0.0000 H 2.7016 -4.8029 -0.0000

C -2.7450 0.9123 0.0000 C -2.8258 -2.7955 -0.0000 H 0.2063 -3.3743 0.8889

C 4.3704 -3.4141 -0.0000 C -0.0490 2.8459 0.0000 H 0.2063 -3.3743 -0.8889

C 4.7725 -2.0837 -0.0000 C 1.3288 3.1703 0.0000 H -5.5103 0.0614 0.0000

C 3.8340 -1.0496 0.0000 C 1.7439 4.4884 -0.0000 H -6.2065 -2.3334 -0.0000

C 3.0150 -3.7545 -0.0000 C 0.7713 5.4919 -0.0000 H -4.5135 -4.1376 -0.0000

C 2.0811 -2.7359 -0.0000 C -0.5818 5.1749 -0.0000 H -2.0775 -3.5955 -0.0000

C 2.4891 -1.3805 0.0000 C -1.0080 3.8451 -0.0000 H 2.8085 4.7413 -0.0000

C 0.5825 -2.8333 0.0000 H 2.8191 1.8660 0.8890 H 1.0824 6.5418 -0.0000

C 0.1501 -1.3952 0.0000 H 2.8191 1.8660 -0.8890 H -1.3264 5.9777 -0.0000

C 1.2943 -0.5385 0.0000 H -3.0262 1.5078 -0.8891 H -2.0749 3.5968 -0.0000

646
 
Table 3.315: Table of thermodynamic data as a function of temperature for Truxene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.804 404.362 404.362 ∞

100 119.676 349.885 805.443 −45.556 434.775 493.012 −257.517 

200 227.472 464.350 606.492 −28.428 418.855 557.569 −145.619 

250 290.510 521.807 583.789 −15.495 411.232 593.129 −123.925 

298.15 353.134 578.328 578.328 0.000 404.362 628.801 −110.161 

300 355.530 580.520 578.335 0.656 404.109 630.192 −109.724 

350 418.902 640.124 582.898 20.029 397.724 668.392 −99.750 

400 478.174 699.985 593.793 42.477 392.155 707.439 −92.380 

450 532.164 759.477 608.903 67.758 387.331 747.144 −86.724 

500 580.615 818.102 626.901 95.600 383.170 787.372 −82.255 

600 662.246 931.464 668.295 157.902 376.504 868.876 −75.641 

700 727.182 1038.612 713.621 227.494 371.783 951.343 −70.989 

800 779.540 1139.252 760.602 302.920 368.765 1034.351 −67.535 

900 822.401 1233.625 807.974 383.086 367.220 1117.641 −64.865 

1000 857.934 1322.169 855.012 467.157 366.934 1201.048 −62.735 

1100 887.683 1405.375 901.302 554.480 367.669 1284.440 −60.992 

1200 912.786 1483.720 946.604 644.539 369.248 1367.710 −59.534 

1300 934.111 1557.647 990.791 736.912 371.459 1450.833 −58.294 

1400 952.334 1627.556 1033.801 831.258 374.149 1533.770 −57.224 

1500 967.990 1693.808 1075.612 927.293 377.214 1616.503 −56.290 

1600 981.512 1756.722 1116.232 1024.785 380.512 1699.014 −55.466 

1700 993.247 1816.587 1155.683 1123.536 383.953 1781.288 −54.731 

1800 1003.481 1873.655 1193.997 1223.384 387.456 1863.423 −54.074 

1900 1012.446 1928.156 1231.214 1324.190 390.981 1945.310 −53.479 

2000 1020.334 1980.293 1267.374 1425.837 394.466 2027.038 −52.940 

2100 1027.303 2030.247 1302.520 1528.226 397.828 2108.580 −52.447 

2200 1033.485 2078.183 1336.695 1631.272 401.063 2189.970 −51.995 

2300 1038.989 2124.247 1369.942 1734.901 404.162 2271.211 −51.580 

2400 1043.909 2168.571 1402.301 1839.050 407.052 2352.275 −51.195 

2500 1048.321 2211.277 1433.811 1943.666 409.743 2433.338 −50.841 

2600 1052.290 2252.472 1464.510 2048.700 412.195 2514.179 −50.509 

2700 1055.873 2292.254 1494.435 2154.111 414.412 2595.000 −50.202 

2800 1059.117 2330.713 1523.619 2259.863 416.367 2675.772 −49.916 

2900 1062.061 2367.931 1552.095 2365.924 418.028 2756.421 −49.647 

3000 1064.742 2403.982 1579.893 2472.266 419.440 2837.043 −49.396 

3100 1067.189 2438.935 1607.044 2578.865 420.522 2917.549 −49.159 

3200 1069.428 2472.853 1633.573 2685.697 421.316 2998.097 −48.938 

3300 1071.481 2505.793 1659.507 2792.744 421.803 3078.663 −48.730 

3400 1073.368 2537.808 1684.871 2899.988 421.956 3159.135 −48.533 

3500 1075.106 2568.948 1709.687 3007.413 421.777 3239.588 −48.347 

3600 1076.710 2599.258 1733.978 3115.005 421.288 3320.135 −48.173 

3700 1078.194 2628.779 1757.765 3222.751 420.458 3400.724 −48.009 

3800 1079.569 2657.551 1781.067 3330.640 419.258 3481.272 −47.852 

3900 1080.844 2685.610 1803.902 3438.661 417.731 3561.811 −47.704 

4000 1082.031 2712.990 1826.288 3546.806 415.860 3642.529 −47.566 

4100 1083.135 2739.721 1848.242 3655.065 413.608 3723.224 −47.433 

4200 1084.166 2765.835 1869.780 3763.430 411.003 3803.970 −47.308 

4300 1085.128 2791.357 1890.916 3871.896 408.031 3884.691 −47.189 

4400 1086.029 2816.314 1911.666 3980.454 404.701 3965.580 −47.076 

4500 1086.872 2840.730 1932.041 4089.099 401.027 4046.607 −46.971 

4600 1087.664 2864.627 1952.056 4197.827 396.957 4127.722 −46.871 

4700 1088.407 2888.027 1971.722 4306.630 392.505 4208.817 −46.775 

4800 1089.106 2910.949 1991.051 4415.506 387.720 4290.116 −46.685 

4900 1089.764 2933.412 2010.055 4524.450 382.525 4371.385 −46.599 

5000 1090.384 2955.435 2028.743 4633.458 377.017 4452.954 −46.519 

647
 
3.316. Diindeno[1,2,3-cd:1'

,d',3'-jk]pyrene
 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 191-23-1 

Point Group: C2h 

Length: 17.10 Å 

Width: 9.874 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.732 

Cartesian coordinates:

C -5.3121 -1.1574 0.0000 C -0.8815 -2.9265 0.0000 H -7.4043 -0.6263 0.0000

C -4.0251 -0.6627 0.0000 C -2.2641 -2.6682 0.0000 H -6.9993 1.8122 0.0000

C -3.7891 0.7553 0.0000 C 1.7693 0.3313 0.0000 H -4.6756 2.7196 0.0000

C -4.8477 1.6386 0.0000 C 2.7281 1.3579 0.0000 H -5.4977 -2.2361 0.0000

C -6.1500 1.1208 0.0000 C 2.2641 2.6682 0.0000 H -1.9228 3.1137 0.0000

C -6.3771 -0.2467 0.0000 C 0.8814 2.9265 0.0000 H 0.5422 3.9688 0.0000

C -2.7281 -1.3579 0.0000 C 2.3364 -1.0032 0.0000 H 2.9714 3.5041 0.0000

C -1.7693 -0.3313 0.0000 C 1.5239 -2.0940 0.0000 H -0.5421 -3.9688 0.0000

C -2.3363 1.0032 0.0000 C 3.7891 -0.7553 0.0000 H -2.9716 -3.5039 0.0000

C -0.4133 -0.5777 0.0000 C 4.0251 0.6627 0.0000 H 1.9228 -3.1137 0.0000

C 0.4133 0.5777 0.0000 C 5.3120 1.1574 0.0000 H 5.4975 2.2361 0.0000

C -0.0801 1.9042 0.0000 C 6.3770 0.2467 0.0000 H 7.4043 0.6262 0.0000

C -1.5239 2.0940 0.0000 C 6.1500 -1.1208 0.0000 H 6.9993 -1.8121 0.0000

C 0.0802 -1.9042 0.0000 C 4.8477 -1.6386 0.0000 H 4.6755 -2.7196 0.0000

648
 
Table 3.316: Table of thermodynamic data as a function of temperature for Diindeno[1,2,3­

cd:1'

,d',3'-jk]pyrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.389 520.001 520.001 ∞

100 106.663 340.462 769.237 −42.877 543.147 582.276 −304.143 

200 214.317 445.513 581.051 −27.108 530.931 626.265 −163.560 

250 277.239 500.045 559.365 −14.830 525.149 650.765 −135.967 

298.15 338.604 554.136 554.136 0.000 520.001 675.440 −118.332 

300 340.933 556.237 554.142 0.629 519.810 676.402 −117.770 

350 402.149 613.437 558.520 19.221 515.072 702.887 −104.898 

400 458.880 670.897 568.976 40.768 510.964 729.996 −95.326 

450 510.237 727.964 583.478 65.019 507.404 757.593 −87.937 

500 556.106 784.145 600.744 91.700 504.307 785.582 −82.068 

600 632.881 892.603 640.429 151.304 499.224 842.340 −73.331 

700 693.373 994.885 683.837 217.734 495.444 899.848 −67.146 

800 741.655 1090.741 728.775 289.573 492.824 957.802 −62.537 

900 780.793 1180.433 774.031 365.761 491.214 1016.015 −58.967 

1000 812.954 1264.415 818.916 445.499 490.480 1074.373 −56.118 

1100 839.681 1343.190 863.034 528.171 490.447 1132.779 −53.790 

1200 862.095 1417.241 906.164 613.292 490.994 1191.143 −51.848 

1300 881.039 1487.014 948.187 700.475 491.958 1249.455 −50.203 

1400 897.161 1552.912 989.050 789.406 493.221 1307.684 −48.789 

1500 910.967 1615.292 1028.739 879.830 494.717 1365.817 −47.561 

1600 922.857 1674.474 1067.264 971.536 496.325 1423.837 −46.483 

1700 933.152 1730.738 1104.651 1064.348 497.984 1481.730 −45.527 

1800 942.114 1784.335 1140.934 1158.122 499.624 1539.590 −44.677 

1900 949.951 1835.487 1176.153 1252.734 501.219 1597.307 −43.912 

2000 956.837 1884.392 1210.352 1348.080 502.724 1654.969 −43.222 

2100 962.915 1931.226 1243.572 1444.074 504.064 1712.544 −42.596 

2200 968.300 1976.148 1275.857 1540.640 505.241 1770.061 −42.026 

2300 973.092 2019.298 1307.248 1637.714 506.254 1827.530 −41.504 

2400 977.371 2060.805 1337.787 1735.241 507.034 1884.909 −41.023 

2500 981.205 2100.782 1367.512 1833.174 507.596 1942.374 −40.583 

2600 984.654 2139.334 1396.461 1931.470 507.906 1999.704 −40.174 

2700 987.765 2176.554 1424.668 2030.093 507.970 2057.102 −39.796 

2800 990.580 2212.529 1452.167 2129.013 507.762 2114.521 −39.446 

2900 993.135 2247.335 1478.990 2228.200 507.256 2171.900 −39.119 

3000 995.459 2281.043 1505.166 2327.632 506.497 2229.330 −38.815 

3100 997.581 2313.719 1530.724 2427.286 505.406 2286.708 −38.530 

3200 999.521 2345.422 1555.690 2527.142 504.029 2344.204 −38.264 

3300 1001.300 2376.207 1580.090 2627.184 502.347 2401.788 −38.016 

3400 1002.934 2406.123 1603.948 2727.397 500.332 2459.336 −37.782 

3500 1004.440 2435.218 1627.284 2827.767 497.991 2516.931 −37.562 

3600 1005.829 2463.534 1650.122 2928.281 495.346 2574.690 −37.357 

3700 1007.113 2491.110 1672.480 3028.929 492.366 2632.538 −37.164 

3800 1008.303 2517.984 1694.378 3129.701 489.026 2690.416 −36.982 

3900 1009.407 2544.190 1715.834 3230.587 485.368 2748.329 −36.809 

4000 1010.434 2569.759 1736.864 3331.580 481.374 2806.484 −36.648 

4100 1011.390 2594.721 1757.484 3432.671 477.011 2864.668 −36.496 

4200 1012.281 2619.104 1777.709 3533.855 472.306 2922.953 −36.351 

4300 1013.114 2642.933 1797.555 3635.125 467.246 2981.263 −36.214 

4400 1013.892 2666.233 1817.034 3736.476 461.840 3039.787 −36.086 

4500 1014.622 2689.026 1836.159 3837.902 456.103 3098.493 −35.966 

4600 1015.306 2711.334 1854.943 3939.399 449.982 3157.344 −35.852 

4700 1015.949 2733.176 1873.397 4040.962 443.493 3216.214 −35.743 

4800 1016.553 2754.572 1891.533 4142.587 436.681 3275.334 −35.642 

4900 1017.122 2775.539 1909.361 4244.272 429.473 3334.460 −35.545 

5000 1017.658 2796.093 1926.890 4346.011 421.964 3393.926 −35.455 

649
 
3.317. Acenaphtho[1,2-k]cyclopenta[cd]fluoranthene
 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 30909-04-7 

Point Group: C2v 

Length: 16.61 Å 

Width: 9.197 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.806 

Cartesian coordinates:

C 6.3488 0.6841 0.0000 C -1.6754 0.7128 0.0000 H -6.9783 1.3372 0.0000

C 4.9573 1.1963 0.0000 C -0.4900 1.4421 0.0000 H -3.1317 3.3348 0.0000

C 4.1906 -0.0000 0.0000 C -3.0679 -1.1812 0.0000 H -5.6115 3.3986 0.0000

C 4.9573 -1.1963 0.0000 C -3.8722 -0.0000 0.0000 H -6.9783 -1.3372 0.0000

C 6.3488 -0.6841 0.0000 C -3.0679 1.1812 0.0000 H -5.6115 -3.3986 0.0000

C 2.8388 0.0000 0.0000 C -3.6949 2.3964 0.0000 H -3.1317 -3.3348 0.0000

C 2.0886 1.2079 0.0000 C -5.1181 2.4203 0.0000 H -0.4954 -2.5365 0.0000

C 2.8072 2.3804 0.0000 C -5.8847 1.2793 0.0000 H -0.4954 2.5365 0.0000

C 4.2502 2.3753 0.0000 C -5.2603 -0.0000 0.0000 H 4.7668 3.3405 0.0000

C 2.0886 -1.2079 0.0000 C -3.6949 -2.3964 0.0000 H 2.2955 3.3483 0.0000

C 0.6927 -0.7215 0.0000 C -5.1181 -2.4203 0.0000 H 2.2955 -3.3483 0.0000

C 0.6927 0.7215 0.0000 C -5.8847 -1.2793 0.0000 H 4.7668 -3.3405 0.0000

C -0.4900 -1.4421 0.0000 C 4.2502 -2.3753 0.0000 H 7.2229 -1.3322 0.0000

C -1.6754 -0.7128 0.0000 C 2.8072 -2.3804 0.0000 H 7.2229 1.3322 0.0000

650
 
Table 3.317: Table of thermodynamic data as a function of temperature for Acenaphtho[1,2­

k]cyclopenta[cd]fluoranthene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.898 653.630 653.630 ∞

100 108.204 345.844 777.853 −43.201 676.453 715.043 −373.492 

200 215.784 451.748 588.290 −27.308 664.359 758.445 −198.082 

250 279.322 506.674 566.442 −14.942 658.665 782.625 −163.517 

298.15 341.133 561.173 561.173 0.000 653.630 806.970 −141.375 

300 343.474 563.291 561.180 0.633 653.444 807.920 −140.668 

350 404.914 620.902 565.589 19.359 648.839 834.041 −124.471 

400 461.680 678.734 576.119 41.046 644.871 860.767 −112.402 

450 512.950 736.128 590.716 65.435 641.449 887.964 −103.070 

500 558.660 792.586 608.090 92.248 638.484 915.538 −95.644 

600 635.044 901.476 647.995 152.088 633.637 971.429 −84.569 

700 695.150 1004.062 691.612 218.715 630.054 1028.034 −76.711 

800 743.100 1100.133 736.740 290.714 627.594 1085.059 −70.846 

900 781.967 1189.979 782.164 367.033 626.115 1142.324 −66.297 

1000 813.912 1274.074 827.196 446.878 625.487 1199.722 −62.666 

1100 840.468 1352.931 871.443 529.637 625.541 1257.158 −59.696 

1200 862.747 1427.044 914.687 614.829 626.160 1314.544 −57.219 

1300 881.585 1496.865 956.810 702.071 627.183 1371.873 −55.121 

1400 897.622 1562.800 997.763 791.053 628.496 1429.115 −53.320 

1500 911.359 1625.210 1037.531 881.519 630.035 1486.258 −51.755 

1600 923.193 1684.415 1076.127 973.261 631.680 1543.284 −50.382 

1700 933.444 1740.698 1113.578 1066.105 633.370 1600.183 −49.167 

1800 942.368 1794.311 1149.919 1159.906 635.036 1657.046 −48.085 

1900 950.174 1845.476 1185.191 1254.541 636.656 1713.764 −47.114 

2000 957.035 1894.392 1219.437 1349.909 638.182 1770.427 −46.238 

2100 963.090 1941.235 1252.701 1445.922 639.540 1827.002 −45.443 

2200 968.457 1986.164 1285.026 1542.504 640.734 1883.518 −44.719 

2300 973.233 2029.321 1316.455 1639.593 641.762 1939.985 −44.058 

2400 977.498 2070.834 1347.028 1737.134 642.555 1996.361 −43.449 

2500 981.321 2110.816 1376.785 1835.078 643.130 2052.823 −42.890 

2600 984.760 2149.372 1405.762 1933.385 643.451 2109.149 −42.372 

2700 987.862 2186.596 1433.997 2032.019 643.525 2165.543 −41.894 

2800 990.669 2222.574 1461.521 2130.948 643.326 2221.957 −41.450 

2900 993.217 2257.383 1488.368 2230.144 642.829 2278.332 −41.036 

3000 995.535 2291.095 1514.567 2329.584 642.077 2334.757 −40.651 

3100 997.651 2323.773 1540.146 2429.244 640.994 2391.130 −40.289 

3200 999.586 2355.478 1565.132 2529.108 639.623 2447.620 −39.952 

3300 1001.361 2386.265 1589.551 2629.156 637.948 2504.198 −39.637 

3400 1002.991 2416.183 1613.425 2729.375 635.939 2560.741 −39.340 

3500 1004.493 2445.279 1636.779 2829.750 633.603 2617.330 −39.061 

3600 1005.879 2473.596 1659.632 2930.270 630.963 2674.082 −38.799 

3700 1007.160 2501.174 1682.006 3030.923 627.988 2730.925 −38.553 

3800 1008.348 2528.049 1703.918 3131.699 624.653 2787.796 −38.320 

3900 1009.449 2554.256 1725.387 3232.589 620.999 2844.702 −38.100 

4000 1010.473 2579.826 1746.429 3333.586 617.010 2901.850 −37.893 

4100 1011.427 2604.789 1767.062 3434.682 612.650 2959.027 −37.698 

4200 1012.317 2629.173 1787.299 3535.869 607.949 3016.306 −37.512 

4300 1013.147 2653.003 1807.156 3637.143 602.893 3073.609 −37.336 

4400 1013.925 2676.304 1826.645 3738.497 597.490 3131.126 −37.170 

4500 1014.652 2699.098 1845.781 3839.926 591.756 3188.825 −37.014 

4600 1015.335 2721.406 1864.574 3941.426 585.638 3246.668 −36.866 

4700 1015.976 2743.249 1883.038 4042.992 579.151 3304.531 −36.725 

4800 1016.579 2764.645 1901.183 4144.620 572.343 3362.644 −36.592 

4900 1017.147 2785.612 1919.019 4246.307 565.137 3420.763 −36.465 

5000 1017.682 2806.167 1936.557 4348.048 557.630 3479.221 −36.346 

651
 
3.318. Phenanthro[1,10,9,8-opqra]perylene
 

Other names: Bisanthrene 

Dibenzo[fg,op]anthanthrene 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 190-39-6 

Point Group: D2h 

Length: 13.76 Å 

Width: 12.89 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.067 

Cartesian coordinates:

C 3.3836 -3.1610 0.0000 C 2.5289 0.5184 0.0000 H 4.2923 -3.7719 0.0000

C 3.5130 -1.7492 0.0000 C 3.7575 1.1324 0.0000 H 4.5165 -1.2959 0.0000

C 2.1523 -3.7438 0.0000 C 3.8677 2.5458 0.0000 H 2.0435 -4.8343 0.0000

C 0.9695 -2.9387 0.0000 C 2.7522 3.3277 0.0000 H -0.3917 -4.6183 0.0000

C -0.2990 -3.5251 0.0000 C 1.3359 1.3172 0.0000 H -4.6703 -0.5168 0.0000

C -1.4506 -2.7335 0.0000 C 1.4507 2.7334 0.0000 H -4.8663 -2.9951 0.0000

C -3.7575 -1.1325 0.0000 C 0.2991 3.5252 0.0000 H -2.8285 -4.4210 0.0000

C -3.8676 -2.5460 0.0000 C 0.0612 0.7221 0.0000 H 4.6703 0.5166 0.0000

C -2.7521 -3.3278 0.0000 C -1.0950 1.5235 0.0000 H 4.8664 2.9949 0.0000

C 1.0949 -1.5235 0.0000 C -0.9695 2.9388 0.0000 H 2.8286 4.4210 0.0000

C 2.4054 -0.9370 0.0000 C -2.1522 3.7438 0.0000 H 0.3917 4.6183 0.0000

C -0.0613 -0.7221 0.0000 C -3.3835 3.1611 0.0000 H -2.0435 4.8343 0.0000

C -2.5289 -0.5184 0.0000 C -3.5131 1.7493 0.0000 H -4.2923 3.7721 0.0000

C -1.3359 -1.3173 0.0000 C -2.4055 0.9370 0.0000 H -4.5165 1.2961 0.0000

652
 
Table 3.318: Table of thermodynamic data as a function of temperature for Phenanthro[1,10,9,8­

opqra]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.667 476.914 476.914 ∞

100 101.727 331.088 754.981 −42.389 500.548 540.614 −282.382 

200 212.407 433.848 568.505 −26.931 488.020 585.687 −152.963 

250 275.491 487.981 546.953 −14.743 482.149 610.781 −127.613 

298.15 336.714 541.754 541.754 0.000 476.914 636.044 −111.430 

300 339.036 543.844 541.760 0.625 476.720 637.030 −110.914 

350 400.099 600.739 546.114 19.119 471.882 664.142 −99.116 

400 456.769 657.920 556.517 40.561 467.670 691.893 −90.350 

450 508.151 714.739 570.946 64.707 464.005 720.145 −83.591 

500 554.101 770.703 588.132 91.285 460.805 748.801 −78.225 

600 631.107 878.816 627.649 150.700 455.533 806.921 −70.247 

700 691.828 980.843 670.893 216.965 451.587 865.822 −64.607 

800 740.302 1076.505 715.681 288.659 448.823 925.190 −60.407 

900 779.596 1166.047 760.802 364.720 447.086 984.834 −57.157 

1000 811.885 1249.910 805.565 444.345 446.239 1044.637 −54.565 

1100 838.718 1328.588 849.574 526.916 446.104 1104.498 −52.447 

1200 861.224 1402.559 892.605 611.945 446.560 1164.326 −50.681 

1300 880.249 1472.266 934.539 699.045 447.440 1224.110 −49.184 

1400 896.440 1538.108 975.322 787.900 448.628 1283.817 −47.899 

1500 910.307 1600.441 1014.937 878.255 450.055 1343.433 −46.782 

1600 922.252 1659.581 1053.395 969.898 451.601 1402.939 −45.800 

1700 932.597 1715.810 1090.721 1062.652 453.201 1462.324 −44.931 

1800 941.602 1769.377 1126.947 1156.373 454.787 1521.679 −44.157 

1900 949.479 1820.502 1162.115 1250.935 456.334 1580.892 −43.461 

2000 956.401 1869.384 1196.266 1346.237 457.793 1640.054 −42.833 

2100 962.510 1916.198 1229.441 1442.188 459.091 1699.131 −42.263 

2200 967.924 1961.101 1261.685 1538.715 460.229 1758.152 −41.743 

2300 972.741 2004.235 1293.038 1635.753 461.206 1817.127 −41.267 

2400 977.044 2045.727 1323.541 1733.247 461.952 1876.012 −40.829 

2500 980.900 2085.692 1353.233 1831.147 462.483 1934.986 −40.428 

2600 984.368 2124.232 1382.150 1929.414 462.763 1993.825 −40.056 

2700 987.497 2161.442 1410.328 2028.009 462.799 2052.734 −39.712 

2800 990.328 2197.407 1437.799 2126.903 462.566 2111.664 −39.393 

2900 992.898 2232.205 1464.596 2226.066 462.035 2170.557 −39.095 

3000 995.236 2265.905 1490.747 2325.475 461.253 2229.499 −38.818 

3100 997.370 2298.574 1516.282 2425.107 460.141 2288.392 −38.558 

3200 999.322 2330.271 1541.226 2524.943 458.743 2347.402 −38.317 

3300 1001.111 2361.049 1565.605 2624.966 457.042 2406.502 −38.091 

3400 1002.756 2390.960 1589.443 2725.160 455.008 2465.566 −37.878 

3500 1004.270 2420.050 1612.761 2825.513 452.649 2524.678 −37.678 

3600 1005.668 2448.361 1635.580 2926.010 449.988 2583.953 −37.491 

3700 1006.960 2475.933 1657.922 3026.643 446.993 2643.320 −37.316 

3800 1008.157 2502.803 1679.803 3127.399 443.638 2702.715 −37.151 

3900 1009.269 2529.005 1701.243 3228.271 439.965 2762.146 −36.994 

4000 1010.301 2554.571 1722.258 3329.250 435.958 2821.820 −36.848 

4100 1011.263 2579.530 1742.864 3430.329 431.582 2881.522 −36.710 

4200 1012.160 2603.909 1763.076 3531.501 426.865 2941.327 −36.580 

4300 1012.998 2627.736 1782.908 3632.759 421.793 3001.157 −36.456 

4400 1013.782 2651.033 1802.375 3734.099 416.375 3061.201 −36.340 

4500 1014.516 2673.824 1821.488 3835.514 410.628 3121.427 −36.232 

4600 1015.204 2696.130 1840.260 3937.000 404.496 3181.797 −36.130 

4700 1015.851 2717.970 1858.703 4038.553 397.997 3242.188 −36.032 

4800 1016.459 2739.364 1876.828 4140.169 391.176 3302.829 −35.941 

4900 1017.031 2760.328 1894.646 4241.844 383.959 3363.476 −35.854 

5000 1017.571 2780.880 1912.166 4343.574 376.440 3424.463 −35.774 

653
 
3.319. Benzo[cd]naphtho[3,2,1,8-pqra]perylene
 

Other names: Naphtho[8,1,2-efg]anthanthrene 

Phenaleno[12,3,4-ghij]perylene 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 6208-20-4 

Point Group: Cs 

Length: 13.77 Å 

Width: 11.65 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.182 

Cartesian coordinates:

C 4.0762 1.6446 0.0000 C 1.3505 0.8695 0.0000 H 5.1396 1.9107 0.0000

C 3.1214 2.5967 0.0000 C 0.0025 0.5032 0.0000 H 3.3844 3.6609 0.0000

C 1.7164 2.2512 0.0000 C -1.0071 1.5057 0.0000 H 1.0132 4.2846 0.0000

C 0.7388 3.2224 0.0000 C -2.3893 1.1541 0.0000 H -1.3467 4.9211 0.0000

C -0.6339 2.8682 0.0000 C -2.7642 -0.2571 0.0000 H -3.7479 4.2776 0.0000

C -1.6430 3.8660 0.0000 C -4.0927 -0.6465 0.0000 H -4.4090 1.8790 0.0000

C -2.9669 3.5100 0.0000 C -4.4453 -2.0051 0.0000 H 2.7599 -3.5341 0.0000

C -3.3427 2.1533 0.0000 C -3.4729 -2.9767 0.0000 H 5.1549 -2.8548 0.0000

C 3.7351 0.2395 0.0000 C -1.7462 -1.2512 0.0000 H 5.7804 -0.4523 0.0000

C 3.0399 -2.4695 0.0000 C -2.1066 -2.6137 0.0000 H -4.8773 0.1261 0.0000

C 4.3706 -2.0905 0.0000 C -1.0818 -3.6077 0.0000 H -5.5047 -2.2821 0.0000

C 4.7234 -0.7416 0.0000 C 0.2313 -3.2493 0.0000 H -3.7434 -4.0386 0.0000

C 2.0189 -1.5056 0.0000 C 0.6212 -1.8770 0.0000 H -1.3751 -4.6637 0.0000

C 2.3701 -0.1385 0.0000 C -0.3614 -0.8893 0.0000 H 1.0283 -4.0089 0.0000

654
 
Table 3.319: Table of thermodynamic 

Benzo[cd]naphtho[3,2,1,8-pqra]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

99.422 

209.978 

273.158 

S ◦

0.0 

337.678 

438.747 

492.348 

− G◦−H◦(298 K) 

T

∞

756.827 

572.255 

550.878 

H◦(T) − H◦(Tr) 

−47.996 

−41.915 

−26.702 

−14.632 

Δf H◦

414.466 

438.575 

425.802 

419.812 

Δf G◦

414.466 

477.982 

522.489 

547.353 

log Kf

∞

−249.667 

−136.457 

−114.361 

298.15 334.446 545.716 545.716 0.000 414.466 572.415 −100.283 

300 

350 

400 

450 

500 

336.770 

397.889 

454.625 

506.092 

552.142 

547.792 

604.342 

661.232 

717.804 

773.556 

545.722 

550.049 

560.391 

574.744 

591.846 

0.621 

19.003 

40.336 

64.377 

90.855 

414.268 

409.319 

404.997 

401.227 

397.927 

573.393 

600.317 

627.895 

655.988 

684.497 

−99.835 

−89.591 

−81.993 

−76.144 

−71.507 

600 

700 

800 

900 

1000 

629.374 

690.322 

739.003 

778.475 

810.915 

881.331 

983.108 

1078.583 

1167.982 

1251.736 

631.190 

674.269 

718.906 

763.891 

808.533 

150.085 

216.187 

287.742 

363.682 

443.203 

392.470 

388.362 

385.458 

383.600 

382.649 

742.349 

801.011 

860.163 

919.607 

979.221 

−64.626 

−59.771 

−56.162 

−53.371 

−51.148 

1100 

1200 

1300 

1400 

1500 

837.875 

860.487 

879.600 

895.866 

909.796 

1330.327 

1404.229 

1473.881 

1539.677 

1601.973 

852.434 

895.368 

937.216 

977.921 

1017.467 

525.683 

610.633 

697.664 

786.458 

876.759 

382.424 

382.800 

383.612 

384.738 

386.111 

1038.905 

1098.563 

1158.182 

1217.730 

1277.191 

−49.332 

−47.818 

−46.535 

−45.433 

−44.475 

1600 

1700 

1800 

1900 

2000 

921.795 

932.186 

941.231 

949.142 

956.094 

1661.082 

1717.285 

1770.829 

1821.935 

1870.801 

1055.861 

1093.129 

1129.304 

1164.423 

1198.529 

968.353 

1061.065 

1154.746 

1249.273 

1344.542 

387.608 

389.166 

390.713 

392.224 

393.651 

1336.546 

1395.782 

1454.990 

1514.060 

1573.078 

−43.633 

−42.886 

−42.222 

−41.624 

−41.084 

2100 

2200 

2300 

2400 

2500 

962.229 

967.667 

972.504 

976.825 

980.697 

1917.600 

1962.491 

2005.614 

2047.097 

2087.052 

1231.664 

1263.871 

1295.189 

1325.660 

1355.321 

1440.465 

1536.965 

1633.978 

1731.448 

1829.328 

394.920 

396.031 

396.983 

397.707 

398.216 

1632.015 

1690.896 

1749.732 

1808.480 

1867.318 

−40.593 

−40.146 

−39.737 

−39.360 

−39.015 

2600 

2700 

2800 

2900 

3000 

984.180 

987.322 

990.165 

992.745 

995.093 

2125.585 

2162.788 

2198.747 

2233.539 

2267.235 

1384.210 

1412.361 

1439.808 

1466.582 

1492.711 

1927.575 

2026.153 

2125.029 

2224.177 

2323.571 

398.477 

398.495 

398.244 

397.698 

396.901 

1926.021 

1984.795 

2043.591 

2102.350 

2161.159 

−38.693 

−38.397 

−38.123 

−37.867 

−37.628 

3100 

3200 

3300 

3400 

3500 

997.236 

999.195 

1000.992 

1002.643 

1004.164 

2299.899 

2331.592 

2362.366 

2392.274 

2421.360 

1518.225 

1543.150 

1567.511 

1591.331 

1614.633 

2423.189 

2523.012 

2623.022 

2723.205 

2823.547 

395.775 

394.364 

392.650 

390.605 

388.236 

2219.919 

2278.797 

2337.765 

2396.698 

2455.678 

−37.405 

−37.197 

−37.003 

−36.820 

−36.648 

3600 

3700 

3800 

3900 

4000 

1005.567 

1006.865 

1008.067 

1009.182 

1010.219 

2449.668 

2477.238 

2504.105 

2530.305 

2555.868 

1637.437 

1659.763 

1681.631 

1703.057 

1724.059 

2924.034 

3024.656 

3125.404 

3226.267 

3327.238 

385.564 

382.559 

379.195 

375.513 

371.498 

2514.823 

2574.059 

2633.324 

2692.625 

2752.168 

−36.488 

−36.338 

−36.197 

−36.063 

−35.939 

4100 

4200 

4300 

4400 

4500 

1011.185 

1012.085 

1012.927 

1013.713 

1014.450 

2580.825 

2605.203 

2629.028 

2652.324 

2675.113 

1744.653 

1764.853 

1784.674 

1804.129 

1823.232 

3428.308 

3529.473 

3630.724 

3732.056 

3833.465 

367.114 

362.389 

357.310 

351.885 

346.131 

2811.741 

2871.417 

2931.117 

2991.032 

3051.129 

−35.821 

−35.711 

−35.605 

−35.507 

−35.416 

4600 

4700 

4800 

4900 

5000 

1015.142 

1015.791 

1016.401 

1016.976 

1017.518 

2697.418 

2719.256 

2740.649 

2761.612 

2782.163 

1841.995 

1860.428 

1878.544 

1896.353 

1913.864 

3934.945 

4036.492 

4138.101 

4239.771 

4341.496 

339.993 

333.488 

326.661 

319.438 

311.914 

3111.371 

3171.633 

3232.145 

3292.664 

3353.522 

−35.330 

−35.248 

−35.172 

−35.100 

−35.033 

655
 
3.320. Benzo[a]coronene
 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 190-70-5 

Point Group: C2v 

Length: 14.10 Å 

Width: 11.65 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.210 

Cartesian coordinates:

C -5.3182 0.7586 0.0000 C -0.3902 3.5343 0.0000 H -6.2633 1.3112 0.0000

C -5.3333 -0.6438 0.0000 C -1.5838 2.8637 0.0000 H -6.2901 -1.1758 0.0000

C -4.1484 -1.3451 0.0000 C -1.6318 1.4458 0.0000 H -4.1479 -2.4460 0.0000

C -4.1185 1.4343 0.0000 C -0.4348 0.7245 0.0000 H -4.0943 2.5349 0.0000

C -2.8933 0.7348 0.0000 C -0.4503 -0.7149 0.0000 H 5.4006 -1.2993 0.0000

C -2.9085 -0.6722 0.0000 C -1.6626 -1.4101 0.0000 H 5.4274 1.1826 0.0000

C 4.4630 -0.7318 0.0000 C -1.6453 -2.8288 0.0000 H 4.2263 3.3274 0.0000

C 4.4777 0.6352 0.0000 C -0.4665 -3.5250 0.0000 H 2.0926 4.5967 0.0000

C 2.0417 0.6906 0.0000 C 0.7790 -1.4350 0.0000 H -0.3670 4.6300 0.0000

C 3.2638 1.3760 0.0000 C 0.7740 -2.8388 0.0000 H -2.5374 3.4141 0.0000

C 3.2630 2.8048 0.0000 C 2.0166 -3.5450 0.0000 H -2.6106 -3.3584 0.0000

C 2.0928 3.5006 0.0000 C 3.2016 -2.8746 0.0000 H -0.4670 -4.6209 0.0000

C 0.8098 1.4178 0.0000 C 3.2334 -1.4461 0.0000 H 1.9928 -4.6408 0.0000

C 0.8352 2.8214 0.0000 C 2.0263 -0.7345 0.0000 H 4.1534 -3.4180 0.0000

656
 
Table 3.320: Table of thermodynamic data as a function of temperature for Benzo[a]coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −47.943 381.741 381.741 ∞

100 99.236 331.310 749.989 −41.868 405.897 445.940 −232.930 

200 209.733 432.164 565.593 −26.686 393.093 491.096 −128.258 

250 273.002 485.722 544.226 −14.626 387.092 516.290 −107.871 

298.15 334.340 539.067 539.067 0.000 381.741 541.672 −94.897 

300 336.666 541.142 539.073 0.621 381.542 542.663 −94.484 

350 397.818 597.678 543.398 18.998 376.589 569.919 −85.054 

400 454.580 654.560 553.739 40.329 372.264 597.831 −78.067 

450 506.068 711.129 568.089 64.368 368.492 626.257 −72.693 

500 552.137 766.879 585.189 90.845 365.192 655.099 −68.436 

600 629.395 874.656 624.529 150.076 359.735 713.620 −62.125 

700 690.360 976.437 667.607 216.181 355.631 772.949 −57.677 

800 739.049 1071.918 712.243 287.740 352.730 832.767 −54.373 

900 778.525 1161.323 757.228 363.685 350.878 892.878 −51.820 

1000 810.967 1245.082 801.871 443.211 349.931 953.158 −49.787 

1100 837.926 1323.678 845.772 525.696 349.712 1013.507 −48.126 

1200 860.536 1397.585 888.708 610.651 350.093 1073.829 −46.742 

1300 879.647 1467.240 930.558 697.687 350.909 1134.113 −45.568 

1400 895.910 1533.040 971.264 786.486 352.041 1194.324 −44.560 

1500 909.838 1595.338 1010.811 876.791 353.418 1254.449 −43.683 

1600 921.834 1654.450 1049.207 968.389 354.919 1314.467 −42.912 

1700 932.222 1710.655 1086.476 1061.104 356.480 1374.367 −42.228 

1800 941.265 1764.201 1122.652 1154.789 358.031 1434.237 −41.620 

1900 949.174 1815.309 1157.773 1249.320 359.545 1493.970 −41.071 

2000 956.123 1864.176 1191.880 1344.592 360.975 1553.651 −40.576 

2100 962.257 1910.977 1225.017 1440.517 362.247 1613.250 −40.127 

2200 967.692 1955.869 1257.224 1537.020 363.360 1672.793 −39.716 

2300 972.528 1998.994 1288.543 1634.035 364.315 1732.292 −39.341 

2400 976.848 2040.477 1319.015 1731.508 365.041 1791.702 −38.995 

2500 980.719 2080.434 1348.678 1829.390 365.553 1851.201 −38.678 

2600 984.200 2118.967 1377.568 1927.639 365.816 1910.566 −38.383 

2700 987.340 2156.171 1405.720 2026.219 365.835 1970.002 −38.111 

2800 990.182 2192.131 1433.167 2125.097 365.587 2029.460 −37.859 

2900 992.761 2226.923 1459.942 2224.246 365.042 2088.880 −37.624 

3000 995.109 2260.619 1486.072 2323.642 364.246 2148.351 −37.405 

3100 997.250 2293.284 1511.587 2423.261 363.122 2207.773 −37.200 

3200 999.209 2324.977 1536.513 2523.086 361.712 2267.312 −37.009 

3300 1001.005 2355.752 1560.874 2623.098 360.000 2326.941 −36.832 

3400 1002.656 2385.660 1584.695 2723.282 357.956 2386.535 −36.664 

3500 1004.176 2414.747 1607.997 2823.624 355.588 2446.177 −36.506 

3600 1005.579 2443.055 1630.802 2924.113 352.918 2505.983 −36.360 

3700 1006.876 2470.625 1653.129 3024.737 349.913 2565.880 −36.223 

3800 1008.077 2497.493 1674.997 3125.485 346.551 2625.807 −36.093 

3900 1009.192 2523.693 1696.424 3226.349 342.870 2685.769 −35.971 

4000 1010.229 2549.256 1717.426 3327.321 338.855 2745.974 −35.858 

4100 1011.194 2574.214 1738.020 3428.393 334.472 2806.208 −35.751 

4200 1012.094 2598.592 1758.221 3529.558 329.748 2866.544 −35.650 

4300 1012.935 2622.417 1778.043 3630.809 324.670 2926.906 −35.554 

4400 1013.721 2645.713 1797.499 3732.143 319.246 2987.481 −35.465 

4500 1014.458 2668.502 1816.602 3833.552 313.493 3048.240 −35.382 

4600 1015.149 2690.807 1835.365 3935.033 307.355 3109.143 −35.305 

4700 1015.798 2712.646 1853.799 4036.580 300.851 3170.066 −35.231 

4800 1016.408 2734.038 1871.915 4138.191 294.025 3231.239 −35.162 

4900 1016.983 2755.002 1889.724 4239.861 286.802 3292.419 −35.097 

5000 1017.524 2775.553 1907.236 4341.586 279.279 3353.938 −35.038 

657
 
3.321. Phenanthro[5,4,3,2-abcde]perylene
 

Other names: Dibenzo[cd,fg]anthanthrene 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 75449-92-2 

Point Group: C2v 

Length: 14.11 Å 

Width: 11.66 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.211 

Cartesian coordinates:

C -3.6493 2.3997 0.0000 C -0.0005 0.2529 0.0000 H -4.6065 2.9338 0.0000

C -2.4767 3.0730 0.0000 C 1.2151 0.9631 0.0000 H -2.4551 4.1689 0.0000

C -3.6801 0.9594 0.0000 C 3.6762 0.9742 0.0000 H -5.8397 0.8186 0.0000

C -4.8959 0.2617 0.0000 C 2.4638 0.2530 0.0000 H -5.8530 -1.6661 0.0000

C -4.9018 -1.1234 0.0000 C 2.4837 -1.1609 0.0000 H -3.7130 -2.9367 0.0000

C -3.7048 -1.8358 0.0000 C 3.7122 -1.8209 0.0000 H -0.0084 4.1644 0.0000

C -1.2173 2.3724 0.0000 C 4.9063 -1.1038 0.0000 H 4.5947 2.9522 0.0000

C -0.0061 3.0674 0.0000 C 4.8948 0.2814 0.0000 H 2.4383 4.1787 0.0000

C -2.4648 0.2431 0.0000 C 0.0024 -1.1895 0.0000 H 3.7247 -2.9218 0.0000

C -2.4790 -1.1709 0.0000 C -1.2178 -1.8996 0.0000 H 5.8597 -1.6425 0.0000

C -1.2189 0.9582 0.0000 C -1.1969 -3.2976 0.0000 H 5.8364 0.8419 0.0000

C 1.2078 2.3772 0.0000 C 0.0080 -3.9869 0.0000 H -2.1532 -3.8430 0.0000

C 3.6396 2.4144 0.0000 C 1.2101 -3.2929 0.0000 H 0.0101 -5.0818 0.0000

C 2.4643 3.0829 0.0000 C 1.2254 -1.8947 0.0000 H 2.1687 -3.8343 0.0000

658
 
Table 3.321: Table of thermodynamic data as a function of temperature for Phenanthro[5,4,3,2­

abcde]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.049 401.398 401.398 ∞

100 99.557 331.885 751.558 −41.967 425.454 465.440 −243.116 

200 210.268 433.100 566.760 −26.732 412.704 510.520 −133.331 

250 273.468 486.769 545.359 −14.648 406.728 535.664 −111.919 

298.15 334.768 540.192 540.192 0.000 401.398 560.994 −98.282 

300 337.093 542.270 540.199 0.621 401.200 561.982 −97.848 

350 398.224 598.871 544.529 19.020 396.267 589.180 −87.929 

400 454.968 655.806 554.880 40.370 391.963 617.031 −80.574 

450 506.438 712.419 569.245 64.428 388.210 645.394 −74.914 

500 552.484 768.207 586.360 90.923 384.927 674.171 −70.429 

600 629.696 876.043 625.732 150.187 379.503 732.555 −63.773 

700 690.615 977.867 668.839 216.320 375.426 791.744 −59.079 

800 739.264 1073.379 713.502 287.902 372.549 851.417 −55.591 

900 778.708 1162.807 758.511 363.867 370.716 911.380 −52.894 

1000 811.122 1246.584 803.175 443.410 369.787 971.511 −50.745 

1100 838.060 1325.194 847.095 525.909 369.582 1031.709 −48.991 

1200 860.652 1399.112 890.048 610.877 369.976 1091.879 −47.527 

1300 879.748 1468.776 931.912 697.923 370.803 1152.010 −46.287 

1400 896.000 1534.583 972.631 786.732 371.944 1212.067 −45.222 

1500 909.917 1596.887 1012.190 877.045 373.329 1272.038 −44.295 

1600 921.904 1656.004 1050.597 968.651 374.838 1331.901 −43.481 

1700 932.285 1712.213 1087.876 1061.373 376.405 1391.644 −42.759 

1800 941.322 1765.762 1124.060 1155.063 377.962 1451.359 −42.116 

1900 949.225 1816.873 1159.189 1249.599 379.482 1510.935 −41.538 

2000 956.170 1865.743 1193.304 1344.876 380.917 1570.460 −41.015 

2100 962.299 1912.546 1226.447 1440.806 382.193 1629.902 −40.541 

2200 967.731 1957.440 1258.661 1537.313 383.311 1689.289 −40.108 

2300 972.564 2000.566 1289.986 1634.332 384.269 1748.630 −39.712 

2400 976.881 2042.051 1320.464 1731.809 384.998 1807.883 −39.347 

2500 980.749 2082.009 1350.131 1829.694 385.513 1867.224 −39.013 

2600 984.228 2120.543 1379.026 1927.946 385.779 1926.432 −38.702 

2700 987.367 2157.748 1407.182 2026.528 385.802 1985.710 −38.415 

2800 990.207 2193.709 1434.634 2125.409 385.556 2045.010 −38.149 

2900 992.785 2228.502 1461.412 2224.561 385.013 2104.273 −37.901 

3000 995.130 2262.199 1487.546 2323.958 384.220 2163.586 −37.671 

3100 997.271 2294.865 1513.065 2423.580 383.098 2222.849 −37.454 

3200 999.228 2326.558 1537.994 2523.406 381.690 2282.231 −37.253 

3300 1001.023 2357.334 1562.358 2623.420 379.980 2341.702 −37.065 

3400 1002.673 2387.242 1586.182 2723.606 377.938 2401.138 −36.888 

3500 1004.192 2416.329 1609.486 2823.950 375.571 2460.621 −36.722 

3600 1005.594 2444.638 1632.294 2924.441 372.902 2520.269 −36.567 

3700 1006.890 2472.208 1654.623 3025.066 369.899 2580.008 −36.422 

3800 1008.091 2499.077 1676.494 3125.815 366.538 2639.776 −36.285 

3900 1009.205 2525.277 1697.923 3226.681 362.859 2699.579 −36.156 

4000 1010.241 2550.841 1718.927 3327.654 358.846 2759.626 −36.036 

4100 1011.206 2575.798 1739.524 3428.727 354.463 2819.702 −35.923 

4200 1012.105 2600.177 1759.726 3529.893 349.741 2879.880 −35.816 

4300 1012.946 2624.002 1779.550 3631.146 344.664 2940.082 −35.714 

4400 1013.732 2647.298 1799.007 3732.480 339.241 3000.500 −35.620 

4500 1014.468 2670.088 1818.113 3833.891 333.488 3061.099 −35.532 

4600 1015.158 2692.393 1836.877 3935.372 327.352 3121.844 −35.449 

4700 1015.807 2714.232 1855.313 4036.921 320.849 3182.608 −35.370 

4800 1016.417 2735.625 1873.430 4138.532 314.023 3243.623 −35.297 

4900 1016.991 2756.588 1891.241 4240.203 306.802 3304.644 −35.227 

5000 1017.532 2777.140 1908.754 4341.929 299.279 3366.005 −35.164 

659
 
3.322. Benzo[lmn]naphtho[2,1,8-qra]perylene
 

Other names: Dibenzo[cd,hi]anthanthrene 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 75449-94-4 

Point Group: Cs 

Length: 14.27 Å 

Width: 11.11 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.285 

Cartesian coordinates:

C 4.3052 -1.6182 0.0000 C 1.6391 -0.6580 0.0000 H 5.3472 -1.9584 0.0000

C 3.2849 -2.5010 0.0000 C 1.1026 2.1082 0.0000 H 3.4735 -3.5808 0.0000

C 1.9069 -2.0606 0.0000 C 2.4585 1.6580 0.0000 H 1.0610 -4.0410 0.0000

C 0.8614 -2.9623 0.0000 C 2.7241 0.2718 0.0000 H -3.6913 -3.7054 0.0000

C -0.4784 -2.5100 0.0000 C 4.0635 -0.1931 0.0000 H -1.3422 -4.5068 0.0000

C -2.8571 -2.9945 0.0000 C 5.1066 0.7262 0.0000 H -5.8142 0.5585 0.0000

C -1.5678 -3.4342 0.0000 C 4.8367 2.0977 0.0000 H -5.3115 -1.8735 0.0000

C -3.1522 -1.5987 0.0000 C 3.5356 2.5635 0.0000 H 0.8993 3.1915 0.0000

C -4.7788 0.1988 0.0000 C -3.7241 1.1674 0.0000 H 6.1446 0.3750 0.0000

C -4.5039 -1.1325 0.0000 C -2.3849 0.7314 0.0000 H 5.6701 2.8083 0.0000

C -2.1060 -0.6739 0.0000 C -1.3308 1.6839 0.0000 H 3.3326 3.6404 0.0000

C -0.7502 -1.1288 0.0000 C -1.6417 3.0346 0.0000 H -0.8239 3.7718 0.0000

C 0.0568 1.2241 0.0000 C -2.9762 3.4649 0.0000 H -3.1917 4.5385 0.0000

C 0.3165 -0.1923 0.0000 C -4.0053 2.5507 0.0000 H -5.0488 2.8853 0.0000

660
 
Table 3.322: Table of thermodynamic data as a function of temperature for Benzo[lmn]naphtho[2,1,8­

qra]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.105 407.332 407.332 ∞

100 99.392 337.793 758.186 −42.039 431.316 470.712 −245.869 

200 210.662 439.022 573.015 −26.799 418.571 515.203 −134.554 

250 274.175 492.815 551.560 −14.686 412.624 540.048 −112.834 

298.15 335.641 546.379 546.379 0.000 407.332 565.083 −98.998 

300 337.969 548.462 546.385 0.623 407.136 566.060 −98.558 

350 399.157 605.203 550.727 19.067 402.249 592.945 −88.490 

400 455.891 662.263 561.103 40.464 397.991 620.476 −81.024 

450 507.319 718.982 575.500 64.567 394.283 648.514 −75.276 

500 553.313 774.861 592.651 91.105 391.043 676.960 −70.720 

600 630.422 882.838 632.095 150.446 385.697 734.671 −63.958 

700 691.262 984.768 675.272 216.648 381.688 793.175 −59.186 

800 739.854 1080.363 719.999 288.291 378.873 852.154 −55.639 

900 779.251 1169.858 765.066 364.313 377.097 911.415 −52.896 

1000 811.627 1253.690 809.782 443.908 376.220 970.838 −50.710 

1100 838.530 1332.346 853.750 526.456 376.063 1030.323 −48.925 

1200 861.089 1406.303 896.745 611.469 376.502 1089.776 −47.436 

1300 880.155 1476.001 938.649 698.558 377.372 1149.186 −46.174 

1400 896.378 1541.837 979.404 787.406 378.552 1208.519 −45.089 

1500 910.269 1604.167 1018.996 877.756 379.974 1267.763 −44.147 

1600 922.232 1663.305 1057.433 969.395 381.516 1326.897 −43.318 

1700 932.590 1719.533 1094.740 1062.149 383.116 1385.909 −42.583 

1800 941.604 1773.100 1130.950 1155.869 384.701 1444.891 −41.929 

1900 949.488 1824.226 1166.103 1250.432 386.249 1503.733 −41.340 

2000 956.415 1873.108 1200.241 1345.734 387.709 1562.522 −40.808 

2100 962.528 1919.922 1233.404 1441.688 389.009 1621.227 −40.325 

2200 967.945 1964.827 1265.637 1538.217 390.149 1679.875 −39.884 

2300 972.764 2007.962 1296.981 1635.257 391.128 1738.477 −39.481 

2400 977.068 2049.455 1327.475 1732.753 391.876 1796.990 −39.110 

2500 980.925 2089.421 1357.158 1830.656 392.410 1855.590 −38.770 

2600 984.393 2127.962 1386.068 1928.925 392.692 1914.057 −38.453 

2700 987.522 2165.173 1414.238 2027.523 392.731 1972.593 −38.161 

2800 990.353 2201.139 1441.703 2126.419 392.500 2031.150 −37.891 

2900 992.922 2235.937 1468.494 2225.585 391.972 2089.669 −37.638 

3000 995.260 2269.639 1494.640 2324.996 391.192 2148.238 −37.403 

3100 997.394 2302.309 1520.170 2424.630 390.082 2206.758 −37.183 

3200 999.345 2334.006 1545.109 2524.469 388.686 2265.394 −36.978 

3300 1001.134 2364.785 1569.484 2624.494 386.988 2324.121 −36.787 

3400 1002.778 2394.697 1593.317 2724.690 384.956 2382.811 −36.607 

3500 1004.291 2423.787 1616.631 2825.045 382.600 2441.549 −36.437 

3600 1005.688 2452.098 1639.447 2925.545 379.941 2500.451 −36.280 

3700 1006.980 2479.671 1661.785 3026.179 376.947 2559.444 −36.132 

3800 1008.177 2506.542 1683.663 3126.938 373.594 2618.465 −35.993 

3900 1009.287 2532.744 1705.100 3227.812 369.923 2677.522 −35.861 

4000 1010.319 2558.310 1726.112 3328.793 365.918 2736.822 −35.738 

4100 1011.280 2583.269 1746.715 3429.873 361.544 2796.151 −35.623 

4200 1012.177 2607.650 1766.924 3531.046 356.828 2855.582 −35.514 

4300 1013.014 2631.477 1786.754 3632.306 351.758 2915.037 −35.410 

4400 1013.797 2654.774 1806.218 3733.647 346.342 2974.707 −35.314 

4500 1014.531 2677.566 1825.329 3835.064 340.596 3034.559 −35.224 

4600 1015.219 2699.871 1844.099 3936.552 334.466 3094.556 −35.139 

4700 1015.865 2721.712 1862.540 4038.107 327.968 3154.572 −35.058 

4800 1016.473 2743.106 1880.663 4139.724 321.149 3214.839 −34.984 

4900 1017.045 2764.071 1898.479 4241.400 313.933 3275.112 −34.912 

5000 1017.584 2784.623 1915.997 4343.132 306.415 3335.724 −34.847 

661
 
3.323. Benzo[pqr]naphtho[8,1,2-bcd]perylene
 

Other names: Dibenzo[hi,qr]anthanthrene 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 190-71-6 

Point Group: C2h 

Length: 13.80 Å 

Width: 10.40 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.326 

Cartesian coordinates:

C 4.4678 -2.1227 0.0000 C 1.0756 3.3605 0.0000 H 5.2066 -2.9310 0.0000

C 4.8852 -0.8039 0.0000 C -0.2691 3.0667 0.0000 H 5.9539 -0.5613 0.0000

C 3.1087 -2.4353 0.0000 C -0.7232 1.7326 0.0000 H 2.7804 -3.4861 0.0000

C 2.1463 -1.4286 0.0000 C 0.2126 0.6895 0.0000 H -2.7806 3.4862 0.0000

C -2.1464 1.4286 0.0000 C 0.7232 -1.7325 0.0000 H -5.2067 2.9309 0.0000

C -3.1088 2.4353 0.0000 C -0.2126 -0.6894 0.0000 H -5.9539 0.5612 0.0000

C -4.4679 2.1226 0.0000 C -1.0755 -3.3604 0.0000 H 5.4261 1.8295 0.0000

C -4.8853 0.8038 0.0000 C 0.2691 -3.0666 0.0000 H 3.7518 3.6628 0.0000

C 2.5639 -0.0755 0.0000 C -2.0308 -2.3254 0.0000 H 1.4139 4.4029 0.0000

C 3.9402 0.2345 0.0000 C -1.5990 -0.9870 0.0000 H -1.0193 3.8728 0.0000

C 4.3518 1.6122 0.0000 C -2.5639 0.0755 0.0000 H -1.4138 -4.4029 0.0000

C 3.4386 2.6125 0.0000 C -3.9402 -0.2345 0.0000 H 1.0194 -3.8727 0.0000

C 1.5990 0.9871 0.0000 C -4.3518 -1.6123 0.0000 H -5.4261 -1.8297 0.0000

C 2.0308 2.3254 0.0000 C -3.4386 -2.6125 0.0000 H -3.7518 -3.6629 0.0000

662
 
Table 3.323: Table of thermodynamic data as a function of temperature for Benzo[pqr]naphtho[8,1,2­

bcd]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.116 392.721 392.721 ∞

100 99.748 333.819 753.584 −41.976 416.769 456.562 −238.478 

200 210.262 435.039 568.747 −26.742 404.018 501.446 −130.962 

250 273.570 488.719 547.337 −14.655 398.045 526.493 −110.002 

298.15 334.954 542.167 542.167 0.000 392.721 551.729 −96.659 

300 337.282 544.247 542.174 0.622 392.524 552.713 −96.234 

350 398.467 600.881 546.507 19.031 387.602 579.812 −86.530 

400 455.242 657.850 556.864 40.394 383.311 607.561 −79.338 

450 506.724 714.496 571.238 64.466 379.572 635.821 −73.803 

500 552.772 770.315 588.363 90.976 376.303 664.493 −69.418 

600 629.969 878.202 627.756 150.267 370.908 722.664 −62.912 

700 690.865 980.067 670.886 216.427 366.857 781.635 −58.325 

800 739.490 1075.611 715.570 288.033 364.004 841.087 −54.916 

900 778.911 1165.064 760.599 364.019 362.192 900.825 −52.281 

1000 811.305 1248.861 805.280 443.581 361.283 960.729 −50.182 

1100 838.224 1327.488 849.217 526.098 361.094 1020.698 −48.468 

1200 860.800 1401.419 892.184 611.082 361.504 1080.639 −47.038 

1300 879.882 1471.094 934.062 698.142 362.345 1140.538 −45.826 

1400 896.121 1536.911 974.794 786.963 363.499 1200.363 −44.785 

1500 910.028 1599.223 1014.364 877.288 364.896 1260.100 −43.880 

1600 922.005 1658.347 1052.781 968.905 366.415 1319.729 −43.084 

1700 932.378 1714.562 1090.070 1061.636 367.992 1379.238 −42.378 

1800 941.406 1768.116 1126.263 1155.336 369.558 1438.718 −41.750 

1900 949.303 1819.232 1161.400 1249.880 371.086 1498.058 −41.184 

2000 956.242 1868.105 1195.523 1345.164 372.529 1557.347 −40.673 

2100 962.366 1914.911 1228.673 1441.101 373.811 1616.553 −40.209 

2200 967.793 1959.808 1260.893 1537.614 374.935 1675.703 −39.785 

2300 972.621 2002.937 1292.224 1634.639 375.900 1734.807 −39.398 

2400 976.934 2044.424 1322.707 1732.121 376.635 1793.822 −39.041 

2500 980.799 2084.384 1352.380 1830.011 377.155 1852.927 −38.714 

2600 984.274 2122.921 1381.279 1928.268 377.425 1911.897 −38.410 

2700 987.410 2160.127 1409.440 2026.855 377.452 1970.937 −38.129 

2800 990.247 2196.089 1436.896 2125.740 377.210 2029.999 −37.869 

2900 992.823 2230.884 1463.679 2224.896 376.672 2089.023 −37.627 

3000 995.166 2264.582 1489.817 2324.297 375.882 2148.098 −37.401 

3100 997.304 2297.249 1515.339 2423.922 374.763 2207.123 −37.189 

3200 999.260 2328.944 1540.271 2523.752 373.359 2266.266 −36.992 

3300 1001.053 2359.720 1564.639 2623.769 371.652 2325.499 −36.809 

3400 1002.701 2389.630 1588.466 2723.958 369.613 2384.696 −36.636 

3500 1004.219 2418.718 1611.773 2824.305 367.249 2443.941 −36.473 

3600 1005.619 2447.027 1634.583 2924.797 364.583 2503.349 −36.322 

3700 1006.914 2474.598 1656.916 3025.425 361.582 2562.849 −36.180 

3800 1008.114 2501.467 1678.789 3126.177 358.223 2622.378 −36.046 

3900 1009.227 2527.668 1700.220 3227.045 354.546 2681.943 −35.920 

4000 1010.262 2553.232 1721.227 3328.020 350.535 2741.750 −35.803 

4100 1011.226 2578.190 1741.826 3429.095 346.155 2801.587 −35.692 

4200 1012.125 2602.569 1762.030 3530.263 341.434 2861.526 −35.588 

4300 1012.964 2626.395 1781.856 3631.518 336.359 2921.489 −35.488 

4400 1013.749 2649.692 1801.316 3732.854 330.938 2981.667 −35.396 

4500 1014.485 2672.482 1820.423 3834.266 325.187 3042.028 −35.310 

4600 1015.175 2694.787 1839.189 3935.749 319.053 3102.533 −35.230 

4700 1015.822 2716.626 1857.626 4037.300 312.551 3163.058 −35.153 

4800 1016.432 2738.019 1875.746 4138.913 305.727 3223.833 −35.082 

4900 1017.005 2758.983 1893.558 4240.585 298.507 3284.615 −35.014 

5000 1017.546 2779.535 1911.072 4342.312 290.986 3345.736 −34.952 

663
 
3.324. Phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene
 

Other names: Naphtho[2,1,8-hij]anthanthrene 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 4552-79-8 

Point Group: C2v 

Length: 15.85 Å 

Width: 10.45 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.517 

Cartesian coordinates:

C 4.9459 -1.4686 0.0000 C 1.4589 -2.7280 0.0000 H 5.5029 -2.4123 0.0000

C 5.6295 -0.2560 0.0000 C 2.8112 -2.7248 0.0000 H 6.7247 -0.2536 0.0000

C 4.9399 0.9474 0.0000 C 3.5500 -1.4883 0.0000 H 5.4887 1.8960 0.0000

C 3.5379 0.9602 0.0000 C 2.8349 -0.2673 0.0000 H 3.3663 3.1335 0.0000

C 2.8038 2.1916 0.0000 C -3.5339 0.9749 0.0000 H 1.2461 4.3714 0.0000

C 1.4381 2.1944 0.0000 C -4.9359 0.9680 0.0000 H -1.2279 4.3766 0.0000

C 0.6798 3.4327 0.0000 C -5.6305 -0.2325 0.0000 H -3.3532 3.1475 0.0000

C -0.6655 3.4355 0.0000 C -4.9519 -1.4480 0.0000 H 0.8895 -3.6705 0.0000

C -1.4289 2.2004 0.0000 C -2.8360 -0.2555 0.0000 H 3.3776 -3.6632 0.0000

C -2.7946 2.2033 0.0000 C -3.5561 -1.4736 0.0000 H -5.4807 1.9188 0.0000

C -0.7005 0.9550 0.0000 C -2.8225 -2.7131 0.0000 H -6.7257 -0.2256 0.0000

C 0.7045 0.9521 0.0000 C -1.4702 -2.7219 0.0000 H -5.5129 -2.3893 0.0000

C 1.4038 -0.2745 0.0000 C -0.7070 -1.5003 0.0000 H -3.3928 -3.6491 0.0000

C 0.7008 -1.5033 0.0000 C -1.4049 -0.2686 0.0000 H -0.9048 -3.6667 0.0000

664
 
Table 3.324: Table of thermodynamic data as a function of temperature for Phenanthro[2,1,10,9,8,7­

pqrstuv]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.042 424.499 424.499 ∞

100 98.635 329.340 750.071 −42.073 448.450 488.691 −255.261 

200 210.919 430.378 564.649 −26.854 435.683 534.043 −139.475 

250 274.766 484.267 543.146 −14.720 429.757 559.319 −116.861 

298.15 336.435 537.954 537.954 0.000 424.499 584.763 −102.446 

300 338.770 540.042 537.960 0.625 424.305 585.755 −101.987 

350 400.064 596.915 542.312 19.111 419.461 613.058 −91.492 

400 456.834 654.099 552.712 40.555 415.249 641.000 −83.704 

450 508.251 710.929 567.140 64.705 411.588 669.443 −77.705 

500 554.208 766.904 584.327 91.289 408.394 698.289 −72.948 

600 631.210 875.036 623.846 150.714 403.132 756.789 −65.883 

700 691.937 977.079 667.095 216.989 399.197 816.066 −60.894 

800 740.427 1072.757 711.888 288.695 396.444 875.810 −57.183 

900 779.739 1162.314 757.015 364.769 394.721 935.828 −54.313 

1000 812.045 1246.194 801.784 444.410 393.889 996.003 −52.025 

1100 838.889 1324.888 845.799 526.997 393.771 1056.236 −50.155 

1200 861.402 1398.874 888.837 612.044 394.244 1116.433 −48.596 

1300 880.428 1468.595 930.778 699.161 395.142 1176.584 −47.275 

1400 896.618 1534.450 971.568 788.035 396.348 1236.658 −46.139 

1500 910.481 1596.795 1011.190 878.407 397.793 1296.639 −45.152 

1600 922.421 1655.947 1049.655 970.067 399.355 1356.510 −44.285 

1700 932.759 1712.186 1086.987 1062.838 400.972 1416.257 −43.515 

1800 941.757 1765.761 1123.220 1156.574 402.574 1475.974 −42.831 

1900 949.626 1816.895 1158.394 1251.152 404.136 1535.549 −42.214 

2000 956.541 1865.784 1192.550 1346.468 405.610 1595.070 −41.658 

2100 962.643 1912.604 1225.731 1442.433 406.921 1654.508 −41.153 

2200 968.050 1957.514 1257.981 1538.973 408.072 1713.887 −40.692 

2300 972.861 2000.654 1289.339 1636.023 409.062 1773.220 −40.270 

2400 977.157 2042.151 1319.847 1733.528 409.819 1832.464 −39.882 

2500 981.007 2082.120 1349.544 1831.440 410.361 1891.795 −39.526 

2600 984.469 2120.664 1378.465 1929.717 410.652 1950.991 −39.195 

2700 987.593 2157.878 1406.647 2028.322 410.698 2010.257 −38.890 

2800 990.419 2193.846 1434.123 2127.225 410.474 2069.543 −38.607 

2900 992.984 2228.647 1460.923 2226.397 409.952 2128.792 −38.343 

3000 995.318 2262.350 1487.079 2325.814 409.178 2188.090 −38.097 

3100 997.448 2295.022 1512.617 2425.454 408.074 2247.338 −37.867 

3200 999.396 2326.721 1537.565 2525.298 406.683 2306.703 −37.652 

3300 1001.182 2357.501 1561.948 2625.328 404.989 2366.158 −37.452 

3400 1002.823 2387.414 1585.788 2725.529 402.963 2425.577 −37.264 

3500 1004.334 2416.506 1609.109 2825.888 400.611 2485.043 −37.086 

3600 1005.729 2444.819 1631.932 2926.392 397.956 2544.673 −36.921 

3700 1007.018 2472.392 1654.276 3027.031 394.966 2604.393 −36.767 

3800 1008.213 2499.264 1676.161 3127.793 391.617 2664.143 −36.620 

3900 1009.322 2525.467 1697.603 3228.670 387.950 2723.928 −36.482 

4000 1010.352 2551.034 1718.621 3329.655 383.948 2783.955 −36.354 

4100 1011.312 2575.994 1739.229 3430.738 379.577 2844.011 −36.232 

4200 1012.207 2600.375 1759.443 3531.915 374.864 2904.170 −36.118 

4300 1013.043 2624.203 1779.278 3633.178 369.797 2964.352 −36.009 

4400 1013.824 2647.501 1798.747 3734.521 364.384 3024.749 −35.908 

4500 1014.557 2670.293 1817.862 3835.941 358.640 3085.329 −35.813 

4600 1015.244 2692.600 1836.636 3937.431 352.513 3146.053 −35.724 

4700 1015.889 2714.441 1855.082 4038.988 346.018 3206.796 −35.639 

4800 1016.496 2735.835 1873.208 4140.608 339.200 3267.790 −35.560 

4900 1017.067 2756.800 1891.028 4242.286 331.986 3328.790 −35.485 

5000 1017.605 2777.353 1908.549 4344.020 324.471 3390.129 −35.416 

665
 
3.325. peri-Naphthacenonaphthacene
 

Other names: Dibenzo[cd,lm]anthanthrene 

Naphthaceno[4,5,6,7,8-defghij]naphthacene 

Formula: C28H14 

Mass: 350.411 g/mol 

CAS Number: 180-50-1 

Point Group: C2h 

Length: 15.28 Å 

Width: 9.547 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.601 

Cartesian coordinates:

C 5.4874 -0.2734 0.0000 C -3.0768 -0.0079 0.0000 H 6.3784 -0.9113 0.0000

C 5.6403 1.1285 0.0000 C -3.2340 -1.4143 0.0000 H 6.6512 1.5500 0.0000

C 4.5477 1.9562 0.0000 C -2.0931 -2.2464 0.0000 H 4.6708 3.0452 0.0000

C 3.2340 1.4143 0.0000 C -1.7780 0.5552 0.0000 H 2.2265 3.3352 0.0000

C 2.0930 2.2464 0.0000 C -0.6553 -0.2825 0.0000 H -0.2173 3.6217 0.0000

C 0.8185 1.7022 0.0000 C -0.8184 -1.7021 0.0000 H -2.6603 3.9020 0.0000

C -0.3534 2.5331 0.0000 C 0.3534 -2.5331 0.0000 H -4.9267 2.9056 0.0000

C -1.6057 1.9882 0.0000 C 0.6553 0.2825 0.0000 H -6.3785 0.9111 0.0000

C -2.7987 2.8145 0.0000 C 1.7780 -0.5552 0.0000 H -6.6512 -1.5499 0.0000

C -4.0316 2.2728 0.0000 C 1.6057 -1.9882 0.0000 H -4.6706 -3.0452 0.0000

C -4.2281 0.8363 0.0000 C 2.7987 -2.8145 0.0000 H -2.2263 -3.3353 0.0000

C -5.4873 0.2734 0.0000 C 4.0315 -2.2728 0.0000 H 0.2174 -3.6217 0.0000

C -5.6403 -1.1286 0.0000 C 4.2281 -0.8363 0.0000 H 2.6603 -3.9020 0.0000

C -4.5477 -1.9562 0.0000 C 3.0768 0.0079 0.0000 H 4.9267 -2.9056 0.0000

666
 
Table 3.325: Table of thermodynamic data as a function of temperature for periNaphthacenonaphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −48.342 443.159 443.159 ∞

100 99.483 332.423 755.233 −42.281 466.902 506.834 −264.737 

200 211.978 434.068 568.934 −26.973 454.224 551.846 −144.124 

250 275.998 488.213 547.338 −14.781 448.356 576.930 −120.540 

298.15 337.736 542.125 542.125 0.000 443.159 602.179 −105.497 

300 340.072 544.221 542.131 0.627 442.967 603.164 −105.018 

350 401.353 601.295 546.498 19.179 438.188 630.252 −94.058 

400 458.062 658.647 556.933 40.686 434.039 657.971 −85.920 

450 509.397 715.617 571.406 64.895 430.438 686.183 −79.648 

500 555.267 771.708 588.641 91.534 427.299 714.792 −74.672 

600 632.112 880.019 628.257 151.057 422.135 772.801 −67.277 

700 692.714 982.191 671.597 217.415 418.283 831.574 −62.052 

800 741.109 1077.966 716.473 289.194 415.603 890.801 −58.162 

900 780.346 1167.599 761.674 365.333 413.944 950.295 −55.153 

1000 812.590 1251.540 806.509 445.031 413.170 1009.938 −52.753 

1100 839.383 1330.283 850.583 527.670 413.104 1069.633 −50.792 

1200 861.851 1404.310 893.674 612.764 413.623 1129.289 −49.156 

1300 880.838 1474.065 935.662 699.924 414.565 1188.895 −47.769 

1400 896.993 1539.949 976.494 788.837 415.810 1248.420 −46.578 

1500 910.825 1602.319 1016.156 879.245 417.290 1307.850 −45.542 

1600 922.737 1661.492 1054.656 970.938 418.886 1367.167 −44.633 

1700 933.050 1717.750 1092.021 1063.739 420.533 1426.359 −43.826 

1800 942.025 1771.341 1128.284 1157.503 422.163 1485.518 −43.108 

1900 949.875 1822.489 1163.485 1252.107 423.751 1544.535 −42.461 

2000 956.771 1871.390 1197.667 1347.447 425.248 1603.496 −41.878 

2100 962.856 1918.221 1230.872 1443.434 426.582 1662.372 −41.348 

2200 968.248 1963.140 1263.143 1539.995 427.754 1721.190 −40.865 

2300 973.045 2006.289 1294.522 1637.064 428.762 1779.960 −40.423 

2400 977.329 2047.793 1325.049 1734.587 429.538 1838.639 −40.016 

2500 981.168 2087.769 1354.763 1832.515 430.096 1897.406 −39.643 

2600 984.620 2126.320 1383.701 1930.807 430.402 1956.037 −39.296 

2700 987.734 2163.539 1411.899 2029.428 430.463 2014.737 −38.977 

2800 990.552 2199.512 1439.389 2128.344 430.252 2073.457 −38.680 

2900 993.109 2234.317 1466.204 2227.529 429.743 2132.138 −38.403 

3000 995.436 2268.025 1492.372 2326.958 428.981 2190.869 −38.146 

3100 997.559 2300.700 1517.923 2426.610 427.889 2249.550 −37.904 

3200 999.501 2332.403 1542.883 2526.464 426.509 2308.347 −37.679 

3300 1001.281 2363.187 1567.276 2626.505 424.826 2367.233 −37.469 

3400 1002.917 2393.102 1591.127 2726.716 422.809 2426.084 −37.271 

3500 1004.424 2422.197 1614.458 2827.084 420.466 2484.981 −37.086 

3600 1005.814 2450.512 1637.291 2927.597 417.819 2544.041 −36.912 

3700 1007.099 2478.088 1659.644 3028.243 414.838 2603.193 −36.750 

3800 1008.290 2504.961 1681.537 3129.013 411.497 2662.372 −36.596 

3900 1009.395 2531.167 1702.988 3229.898 407.837 2721.587 −36.451 

4000 1010.422 2556.735 1724.013 3330.890 403.843 2781.045 −36.316 

4100 1011.379 2581.697 1744.629 3431.980 399.478 2840.531 −36.188 

4200 1012.271 2606.080 1764.851 3533.163 394.772 2900.119 −36.068 

4300 1013.104 2629.909 1784.692 3634.433 389.711 2959.731 −35.953 

4400 1013.883 2653.209 1804.167 3735.782 384.304 3019.557 −35.846 

4500 1014.613 2676.002 1823.289 3837.207 378.566 3079.566 −35.746 

4600 1015.298 2698.310 1842.070 3938.703 372.444 3139.719 −35.652 

4700 1015.941 2720.152 1860.521 4040.266 365.954 3199.891 −35.562 

4800 1016.545 2741.547 1878.653 4141.890 359.142 3260.314 −35.479 

4900 1017.114 2762.514 1896.478 4243.574 351.933 3320.743 −35.399 

5000 1017.651 2783.067 1914.005 4345.312 344.423 3381.511 −35.326 

667
 
3.326. Fluoreno[9,1-ab]triphenylene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 136276-45-4 

Point Group: C1 

Length: 13.81 Å 

Width: 11.09 Å 

Breadth: 5.594 Å 

L/B Ratio: 1.246 

Cartesian coordinates:

C 4.5301 -0.0051 -0.5553 C -4.5965 -0.9479 -0.3903 H -5.5461 -0.4100 -0.3055

C 3.1684 -0.0215 -0.2159 C -4.5652 -2.3002 -0.7471 H -0.5157 -2.4199 1.2079

C 2.4671 1.1903 -0.1043 C -3.3565 -2.9630 -0.8977 H -4.9916 2.1831 0.2548

C 3.1661 2.3946 -0.2899 C 0.3585 2.4010 0.2667 H -3.8642 4.3666 0.6200

C 4.5116 2.3972 -0.6111 C -1.0524 2.4439 0.3329 H -1.3961 4.5693 0.6525

C 5.1960 1.1900 -0.7567 C -1.7055 1.2297 0.1581 H 0.9246 3.3449 0.2920

C 1.0238 1.1926 0.1353 C -1.8745 3.5953 0.5046 H 4.2986 -2.4555 -0.0240

C 0.3231 -0.0685 0.1490 C -3.2414 3.4760 0.4822 H 3.2011 -4.5452 0.7754

C 1.1102 -1.2807 0.3459 C -3.8983 2.2291 0.2777 H 0.8065 -4.4965 1.4604

C 2.4928 -1.2748 0.0913 C -3.1305 1.1123 0.1091 H -1.1955 -2.8529 -0.8187

C 0.5338 -2.4408 0.8853 C 1.2755 -3.5989 1.0445 H 2.6274 3.3484 -0.1831

C -2.1383 -2.3148 -0.6632 C 2.6214 -3.6216 0.6793 H 5.0393 3.3455 -0.7560

C -2.1474 -0.9931 -0.2566 C 3.2262 -2.4637 0.2246 H 6.2578 1.1909 -1.0232

C -1.0558 -0.0346 0.0185 H -3.3489 -4.0131 -1.2086 H 5.0645 -0.9632 -0.6464

C -3.3984 -0.3013 -0.1644 H -5.5055 -2.8324 -0.9241

668
 
Table 3.326: Table of thermodynamic data as a function of temperature for Fluoreno[9,1­

ab]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.334 524.931 524.931 ∞

100 116.047 358.006 810.208 −45.220 551.202 598.649 −312.696 

200 225.992 470.361 612.281 −28.384 537.359 651.605 −170.178 

250 290.207 527.629 589.598 −15.492 530.794 680.925 −142.269 

298.15 353.189 584.138 584.138 0.000 524.931 710.386 −124.454 

300 355.585 586.330 584.145 0.656 524.714 711.536 −123.887 

350 418.676 645.928 588.707 20.027 519.306 743.113 −110.901 

400 477.291 705.718 599.598 42.448 514.615 775.404 −101.255 

450 530.429 765.059 614.693 67.665 510.559 808.251 −93.817 

500 577.935 823.452 632.659 95.397 507.051 841.541 −87.913 

600 657.571 936.151 673.933 157.331 501.369 909.003 −79.134 

700 720.499 1042.427 719.063 226.355 497.245 977.295 −72.925 

800 770.926 1142.047 765.778 301.015 494.494 1046.066 −68.300 

900 811.995 1235.300 812.824 380.229 492.935 1115.102 −64.717 

1000 845.907 1322.663 859.486 463.176 492.407 1184.268 −61.859 

1100 874.217 1404.653 905.359 549.224 492.711 1253.456 −59.520 

1200 898.059 1481.771 950.212 637.871 493.706 1322.566 −57.569 

1300 918.284 1554.475 993.924 728.715 495.210 1391.582 −55.913 

1400 935.550 1623.175 1036.440 821.429 497.092 1460.472 −54.490 

1500 950.377 1688.240 1077.744 915.744 499.271 1529.219 −53.251 

1600 963.177 1749.994 1117.846 1011.437 501.616 1597.804 −52.162 

1700 974.284 1808.728 1156.773 1108.323 504.054 1666.215 −51.195 

1800 983.968 1864.697 1194.560 1206.247 506.509 1734.547 −50.334 

1900 992.451 1918.129 1231.247 1305.077 508.951 1802.689 −49.558 

2000 999.916 1969.229 1266.878 1404.703 511.326 1870.731 −48.857 

2100 1006.510 2018.178 1301.497 1505.031 513.554 1938.643 −48.220 

2200 1012.361 2065.139 1335.148 1605.980 515.635 2006.455 −47.638 

2300 1017.571 2110.257 1367.874 1707.482 517.564 2074.174 −47.105 

2400 1022.227 2153.665 1399.716 1809.476 519.271 2141.765 −46.613 

2500 1026.403 2195.480 1430.716 1911.911 520.766 2209.405 −46.162 

2600 1030.161 2235.811 1460.910 2014.743 522.013 2276.870 −45.742 

2700 1033.553 2274.754 1490.335 2117.931 523.018 2344.367 −45.354 

2800 1036.624 2312.399 1519.026 2221.443 523.753 2411.853 −44.993 

2900 1039.413 2348.824 1547.015 2325.247 524.189 2479.264 −44.655 

3000 1041.951 2384.106 1574.333 2429.317 524.371 2546.691 −44.341 

3100 1044.268 2418.309 1601.010 2533.630 524.220 2614.038 −44.045 

3200 1046.388 2451.498 1627.071 2638.164 523.779 2681.470 −43.770 

3300 1048.333 2483.727 1652.545 2742.901 523.028 2748.961 −43.512 

3400 1050.120 2515.050 1677.454 2847.825 521.940 2816.391 −43.268 

3500 1051.767 2545.514 1701.822 2952.921 520.519 2883.838 −43.038 

3600 1053.287 2575.165 1725.672 3058.174 518.789 2951.421 −42.823 

3700 1054.692 2604.043 1749.023 3163.574 516.717 3019.074 −42.621 

3800 1055.994 2632.188 1771.896 3269.109 514.276 3086.726 −42.429 

3900 1057.203 2659.633 1794.308 3374.770 511.509 3154.393 −42.247 

4000 1058.327 2686.414 1816.277 3480.547 508.398 3222.279 −42.078 

4100 1059.374 2712.560 1837.820 3586.433 504.908 3290.170 −41.916 

4200 1060.350 2738.100 1858.952 3692.420 501.066 3358.143 −41.764 

4300 1061.262 2763.061 1879.689 3798.501 496.859 3426.118 −41.618 

4400 1062.116 2787.469 1900.044 3904.670 492.297 3494.290 −41.482 

4500 1062.915 2811.347 1920.031 4010.922 487.393 3562.626 −41.353 

4600 1063.665 2834.717 1939.662 4117.252 482.094 3631.085 −41.231 

4700 1064.369 2857.600 1958.950 4223.654 476.416 3699.546 −41.115 

4800 1065.031 2880.015 1977.906 4330.124 470.406 3768.240 −41.006 

4900 1065.655 2901.982 1996.542 4436.659 463.989 3836.924 −40.901 

5000 1066.243 2923.517 2014.866 4543.254 457.260 3905.935 −40.804 

669
 
3.327. Anthra[1,2-a]aceanthrylene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 203-06-5 

Point Group: C1 

Length: 15.25 Å 

Width: 11.87 Å 

Breadth: 4.971 Å 

L/B Ratio: 1.284 

Cartesian coordinates:

C -0.2378 0.8460 -0.1078 C -3.2770 2.9206 0.1396 H 6.0246 1.4824 -0.3204

C -0.8046 2.1286 -0.1472 C -4.5987 2.4133 0.3440 H 3.3742 -2.5939 0.8490

C 5.3225 -1.7463 0.5756 C -4.8681 1.0755 0.4177 H 3.9333 2.7674 -0.5263

C 6.0786 -0.5853 0.2393 C -1.3410 -0.1434 -0.0387 H 1.3067 -1.3394 0.5353

C 5.4530 0.5835 -0.0633 C -2.5216 0.6220 0.1175 H 1.9310 4.0701 -0.6562

C 3.9634 -1.7063 0.5919 C -3.8134 0.1143 0.2871 H -0.5522 4.2677 -0.4059

C 3.2678 -0.4950 0.2685 C -3.9407 -1.2771 0.2955 H -3.1127 4.0008 0.0720

C 4.0222 0.6649 -0.0506 C -1.5089 -1.5304 -0.1671 H -5.4138 3.1391 0.4394

C 3.3538 1.8592 -0.3178 C -2.8170 -2.0790 0.0549 H -5.8904 0.7129 0.5708

C 1.8735 -0.4389 0.2595 C -2.9918 -3.5027 -0.0006 H -4.9214 -1.7375 0.4648

C 1.1896 0.7349 -0.0683 C -1.9634 -4.3245 -0.3366 H -3.9832 -3.9125 0.2263

C 1.9560 1.9203 -0.3009 C -0.6909 -3.7745 -0.6563 H -2.0985 -5.4101 -0.3796

C 1.3099 3.1879 -0.4631 C -0.4765 -2.4341 -0.5731 H 0.1094 -4.4491 -0.9783

C -0.0422 3.3009 -0.3421 H 5.8590 -2.6691 0.8192 H 0.5028 -2.0180 -0.8459

C -2.2525 2.0308 0.0342 H 7.1713 -0.6548 0.2320

670
 
Table 3.327: Table of thermodynamic data as a function of temperature for Anthra[1,2­

a]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.182 550.460 550.460 ∞

100 114.193 356.100 808.085 −45.199 576.754 624.391 −326.142 

200 226.088 467.756 610.014 −28.452 562.820 677.588 −176.964 

250 290.962 525.123 587.271 −15.537 556.279 707.036 −147.724 

298.15 354.240 581.795 581.795 0.000 550.460 736.615 −129.049 

300 356.642 583.993 581.801 0.658 550.246 737.768 −128.454 

350 419.798 643.761 586.377 20.084 544.892 769.458 −114.833 

400 478.357 703.699 597.298 42.560 540.256 801.854 −104.709 

450 531.396 763.159 612.431 67.828 536.252 834.798 −96.899 

500 578.797 821.649 630.438 95.605 532.790 868.181 −90.696 

600 658.263 934.489 671.794 157.617 527.185 935.816 −81.468 

700 721.087 1040.863 717.000 226.704 523.124 1004.269 −74.938 

800 771.454 1140.557 763.782 301.420 520.428 1073.192 −70.071 

900 812.486 1233.870 810.887 380.685 518.921 1142.374 −66.300 

1000 846.371 1321.283 857.603 463.680 518.440 1211.681 −63.290 

1100 874.657 1403.317 903.523 549.773 518.789 1281.004 −60.829 

1200 898.477 1480.472 948.420 638.463 519.827 1350.246 −58.773 

1300 918.679 1553.208 992.172 729.348 521.372 1419.391 −57.031 

1400 935.924 1621.937 1034.723 822.100 523.292 1488.406 −55.532 

1500 950.728 1687.027 1076.059 916.451 525.507 1557.275 −54.228 

1600 963.507 1748.803 1116.192 1012.178 527.886 1625.980 −53.082 

1700 974.594 1807.556 1155.147 1109.096 530.356 1694.509 −52.065 

1800 984.259 1863.542 1192.959 1207.050 532.842 1762.958 −51.159 

1900 992.724 1916.990 1229.670 1305.908 535.312 1831.215 −50.343 

2000 1000.171 1968.103 1265.323 1405.561 537.713 1899.370 −49.605 

2100 1006.750 2017.064 1299.963 1505.913 539.965 1967.393 −48.935 

2200 1012.585 2064.036 1333.633 1606.886 542.070 2035.316 −48.324 

2300 1017.782 2109.164 1366.377 1708.409 544.021 2103.146 −47.763 

2400 1022.425 2152.580 1398.237 1810.424 545.748 2170.845 −47.246 

2500 1026.590 2194.403 1429.252 1912.878 547.262 2238.594 −46.772 

2600 1030.337 2234.741 1459.461 2015.728 548.528 2306.166 −46.330 

2700 1033.719 2273.691 1488.901 2118.933 549.549 2373.769 −45.922 

2800 1036.780 2311.341 1517.605 2222.461 550.301 2441.361 −45.543 

2900 1039.560 2347.772 1545.607 2326.280 550.752 2508.877 −45.189 

3000 1042.091 2383.058 1572.937 2430.364 550.949 2576.409 −44.858 

3100 1044.400 2417.267 1599.624 2534.691 550.811 2643.861 −44.548 

3200 1046.514 2450.459 1625.697 2639.238 550.382 2711.397 −44.258 

3300 1048.452 2482.692 1651.181 2743.988 549.644 2778.992 −43.987 

3400 1050.233 2514.018 1676.100 2848.923 548.567 2846.525 −43.731 

3500 1051.874 2544.486 1700.477 2954.030 547.158 2914.075 −43.489 

3600 1053.389 2574.140 1724.336 3059.294 545.438 2981.761 −43.263 

3700 1054.790 2603.021 1747.695 3164.704 543.376 3049.516 −43.051 

3800 1056.087 2631.168 1770.576 3270.248 540.944 3117.270 −42.849 

3900 1057.292 2658.616 1792.996 3375.918 538.186 3185.039 −42.658 

4000 1058.412 2685.398 1814.972 3481.704 535.084 3253.027 −42.479 

4100 1059.455 2711.546 1836.522 3587.598 531.602 3321.020 −42.309 

4200 1060.428 2737.088 1857.662 3693.593 527.769 3389.093 −42.149 

4300 1061.337 2762.051 1878.405 3799.681 523.569 3457.169 −41.995 

4400 1062.187 2786.461 1898.766 3905.858 519.014 3525.442 −41.851 

4500 1062.983 2810.340 1918.759 4012.117 514.117 3593.879 −41.716 

4600 1063.730 2833.712 1938.396 4118.453 508.825 3662.439 −41.587 

4700 1064.432 2856.596 1957.690 4224.861 503.154 3731.000 −41.465 

4800 1065.092 2879.013 1976.651 4331.338 497.150 3799.794 −41.349 

4900 1065.713 2900.981 1995.291 4437.879 490.739 3868.578 −41.239 

5000 1066.299 2922.517 2013.621 4544.479 484.016 3937.689 −41.136 

671
 
3.328. Anthra[2,1-a]aceanthrylene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 203-21-4 

Point Group: Cs 

Length: 17.24 Å 

Width: 10.81 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.595 

Cartesian coordinates:

C -5.7987 -1.2082 0.0000 C 1.8202 1.0559 -0.0000 H 6.5542 0.3456 0.0000

C -4.4017 -0.8850 0.0000 C 2.8485 2.0026 -0.0000 H 2.7813 -2.9405 0.0000

C -4.0130 0.4835 0.0000 C 4.1565 1.5040 -0.0000 H 5.0053 2.1982 -0.0000

C -5.0310 1.4934 0.0000 C 4.3861 0.1191 -0.0000 H 3.2018 4.1555 0.0000

C -6.3459 1.1484 0.0000 C 3.3151 -0.8322 -0.0000 H 0.8000 4.7476 0.0000

C -6.7356 -0.2233 0.0000 C 2.4334 3.3749 -0.0000 H -0.9899 3.0112 0.0000

C -2.6593 0.8178 0.0000 C 1.1041 3.6950 0.0000 H -1.4013 -3.6259 -0.0000

C -1.6797 -0.1809 -0.0000 C 0.0672 2.7083 0.0000 H 1.0387 -3.0623 -0.0000

C -2.0663 -1.5541 -0.0000 C 0.4201 1.3934 -0.0000 H -2.3487 1.8755 0.0000

C -3.4265 -1.8828 0.0000 C 5.7315 -0.3789 0.0000 H -3.7298 -2.9373 -0.0000

C -0.2865 0.1056 -0.0000 C 5.9836 -1.7153 0.0000 H -4.7217 2.5446 0.0000

C 0.6614 -0.9255 -0.0000 C 4.9135 -2.6554 0.0000 H -7.1270 1.9156 0.0000

C 0.2637 -2.2821 -0.0000 C 3.6219 -2.2293 0.0000 H -7.8035 -0.4651 -0.0000

C -1.0678 -2.5817 -0.0000 H 5.1512 -3.7242 0.0000 H -6.0890 -2.2650 -0.0000

C 2.0090 -0.3404 -0.0000 H 7.0123 -2.0906 0.0000

672
 
Table 3.328: Table of thermodynamic data as a function of temperature for Anthra[2,1­

a]aceanthrylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.635 530.515 530.515 ∞

100 116.034 362.974 817.318 −45.434 556.572 603.522 −315.241 

200 227.213 475.615 618.362 −28.549 542.777 655.973 −171.319 

250 291.956 533.219 595.546 −15.582 536.289 685.022 −143.125 

298.15 355.111 590.055 590.055 0.000 530.515 714.206 −125.123 

300 357.508 592.259 590.062 0.659 530.302 715.344 −124.550 

350 420.535 652.151 594.648 20.126 524.989 746.617 −111.424 

400 478.973 712.178 605.589 42.636 520.386 778.592 −101.672 

450 531.903 771.705 620.747 67.931 516.410 811.111 −94.149 

500 579.211 830.243 638.779 95.732 512.970 844.065 −88.177 

600 658.532 943.145 680.183 157.777 507.399 910.836 −79.294 

700 721.249 1049.552 725.430 226.885 503.360 978.422 −73.009 

800 771.540 1149.263 772.246 301.614 500.676 1046.475 −68.326 

900 812.517 1242.583 819.378 380.884 499.174 1114.787 −64.699 

1000 846.363 1329.997 866.116 463.880 498.695 1183.222 −61.804 

1100 874.624 1412.028 912.055 549.971 499.041 1251.674 −59.436 

1200 898.425 1489.180 956.966 638.657 500.075 1320.045 −57.459 

1300 918.617 1561.911 1000.730 729.536 501.614 1388.319 −55.782 

1400 935.855 1630.636 1043.292 822.282 503.528 1456.464 −54.340 

1500 950.656 1695.720 1084.637 916.626 505.736 1524.464 −53.085 

1600 963.434 1757.492 1124.776 1012.346 508.108 1592.300 −51.982 

1700 974.521 1816.240 1163.737 1109.256 510.571 1659.960 −51.003 

1800 984.187 1872.222 1201.554 1207.202 513.049 1727.541 −50.131 

1900 992.654 1925.666 1238.270 1306.054 515.512 1794.930 −49.345 

2000 1000.104 1976.776 1273.927 1405.699 517.906 1862.217 −48.635 

2100 1006.685 2025.734 1308.570 1506.046 520.152 1929.374 −47.990 

2200 1012.524 2072.703 1342.243 1607.012 522.250 1996.429 −47.400 

2300 1017.723 2117.828 1374.989 1708.529 524.196 2063.393 −46.860 

2400 1022.369 2161.242 1406.851 1810.538 525.916 2130.226 −46.362 

2500 1026.536 2203.063 1437.868 1912.987 527.425 2197.108 −45.905 

2600 1030.286 2243.399 1468.079 2015.831 528.686 2263.815 −45.480 

2700 1033.670 2282.347 1497.520 2119.032 529.702 2330.552 −45.086 

2800 1036.734 2319.995 1526.226 2222.555 530.449 2397.279 −44.721 

2900 1039.516 2356.425 1554.228 2326.369 530.896 2463.929 −44.379 

3000 1042.049 2391.709 1581.559 2430.450 531.088 2530.596 −44.061 

3100 1044.361 2425.916 1608.248 2534.772 530.946 2597.183 −43.761 

3200 1046.476 2459.107 1634.321 2639.315 530.514 2663.854 −43.482 

3300 1048.416 2491.339 1659.805 2744.061 529.772 2730.584 −43.221 

3400 1050.199 2522.664 1684.725 2848.993 528.692 2797.252 −42.974 

3500 1051.841 2553.131 1709.103 2954.096 527.279 2863.939 −42.741 

3600 1053.357 2582.784 1732.962 3059.357 525.556 2930.760 −42.523 

3700 1054.760 2611.664 1756.322 3164.764 523.490 2997.651 −42.318 

3800 1056.059 2639.810 1779.203 3270.306 521.056 3064.540 −42.124 

3900 1057.264 2667.257 1801.624 3375.972 518.295 3131.445 −41.940 

4000 1058.386 2694.039 1823.600 3481.756 515.190 3198.569 −41.768 

4100 1059.430 2720.187 1845.151 3587.647 511.706 3265.697 −41.605 

4200 1060.404 2745.728 1866.290 3693.639 507.870 3332.907 −41.450 

4300 1061.313 2770.691 1887.034 3799.726 503.668 3400.119 −41.302 

4400 1062.165 2795.100 1907.395 3905.900 499.111 3467.528 −41.164 

4500 1062.962 2818.979 1927.388 4012.157 494.211 3535.101 −41.034 

4600 1063.710 2842.350 1947.026 4118.491 488.917 3602.797 −40.910 

4700 1064.412 2865.234 1966.319 4224.897 483.244 3670.494 −40.792 

4800 1065.073 2887.650 1985.281 4331.372 477.238 3738.425 −40.682 

4900 1065.695 2909.618 2003.922 4437.910 470.825 3806.345 −40.575 

5000 1066.281 2931.153 2022.252 4544.510 464.100 3874.593 −40.477 

673
 
3.329. Dibenzo[a,o]perylene
 

Other names: o-meso-Benzodianthrene 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 190-36-3 

Point Group: C2 

Length: 11.96 Å 

Width: 11.32 Å 

Breadth: 6.634 Å 

L/B Ratio: 1.056 

Cartesian coordinates:

C 3.7062 -2.3342 0.4634 C -2.9203 -1.1749 -0.1508 H -0.0872 -2.3290 1.3422

C 2.9192 -1.1775 0.1519 C -3.5309 -0.0272 0.3595 H -4.7764 -2.3137 -0.2157

C 1.5161 -1.1998 0.3907 C -2.7927 1.1484 0.5043 H -4.6014 -0.0348 0.5991

C 0.9769 -2.3395 1.0719 C -0.9797 -2.3385 -1.0723 H -0.8051 4.5070 0.4690

C 1.7603 -3.4020 1.4029 C -1.7645 -3.3998 -1.4037 H -3.1958 4.4836 1.1800

C 3.1426 -3.4147 1.0663 C -3.1467 -3.4113 -1.0664 H -4.4910 2.3583 1.1343

C 0.7319 -0.0818 0.0244 C -3.7086 -2.3305 -0.4624 H 4.4938 2.3536 -1.1338

C 1.3968 1.1320 -0.2507 C -1.3483 3.5515 0.5289 H 3.2005 4.4803 -1.1803

C 2.7942 1.1456 -0.5041 C -2.7178 3.5397 0.8982 H 0.8100 4.5062 -0.4684

C 3.5314 -0.0304 -0.3578 C -3.4255 2.3764 0.8787 H 4.6020 -0.0393 -0.5964

C -0.7320 -0.0809 -0.0254 C 3.4282 2.3728 -0.8788 H 0.0844 -2.3294 -1.3427

C -1.3955 1.1335 0.2500 C 2.7216 3.5369 -0.8987 H 1.3392 -4.2599 1.9371

C -0.6952 2.3864 0.2159 C 1.3522 3.5502 -0.5290 H 3.7402 -4.2980 1.3134

C 0.6979 2.3857 -0.2162 H -3.7453 -4.2938 -1.3137 H 4.7741 -2.3183 0.2174

C -1.5174 -1.1983 -0.3908 H -1.3450 -4.2574 -1.9398

674
 
Table 3.329: Table of thermodynamic data as a function of temperature for Dibenzo[a,o]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.820 542.862 542.862 ∞

100 112.046 342.658 793.431 −45.077 569.277 618.258 −322.938 

200 225.710 453.461 595.675 −28.443 555.231 672.858 −175.729 

250 290.901 510.782 572.935 −15.538 548.680 703.023 −146.885 

298.15 354.346 567.458 567.458 0.000 542.862 733.291 −128.467 

300 356.753 569.657 567.465 0.658 542.648 734.471 −127.880 

350 420.028 629.452 572.043 20.093 537.304 766.877 −114.448 

400 478.676 689.426 582.969 42.583 532.681 799.988 −104.466 

450 531.779 748.928 598.110 67.868 528.694 833.645 −96.765 

500 579.219 807.460 616.128 95.666 525.252 867.738 −90.650 

600 658.706 920.380 657.511 157.721 519.691 936.788 −81.553 

700 721.500 1026.820 702.747 226.851 515.674 1006.648 −75.115 

800 771.817 1126.567 749.559 301.606 513.017 1076.973 −70.318 

900 812.795 1219.919 796.692 380.904 511.543 1147.552 −66.601 

1000 846.629 1307.362 843.434 463.928 511.090 1218.252 −63.634 

1100 874.872 1389.418 889.378 550.044 511.463 1288.967 −61.207 

1200 898.655 1466.591 934.296 638.754 512.520 1359.597 −59.180 

1300 918.827 1539.340 978.067 729.655 514.081 1430.129 −57.462 

1400 936.047 1608.079 1020.635 822.421 516.015 1500.531 −55.984 

1500 950.832 1673.176 1061.987 916.784 518.242 1570.785 −54.698 

1600 963.595 1734.959 1102.134 1012.520 520.631 1640.875 −53.568 

1700 974.668 1793.717 1141.101 1109.446 523.109 1710.789 −52.565 

1800 984.323 1849.707 1178.925 1207.407 525.601 1780.621 −51.671 

1900 992.779 1903.158 1215.647 1306.271 528.077 1850.261 −50.866 

2000 1000.219 1954.274 1251.309 1405.929 530.483 1919.799 −50.139 

2100 1006.791 2003.237 1285.958 1506.286 532.740 1989.206 −49.478 

2200 1012.622 2050.210 1319.636 1607.262 534.848 2058.511 −48.874 

2300 1017.814 2095.340 1352.388 1708.789 536.803 2127.723 −48.321 

2400 1022.454 2138.757 1384.254 1810.806 538.533 2196.805 −47.811 

2500 1026.615 2180.582 1415.276 1913.264 540.050 2265.936 −47.343 

2600 1030.359 2220.920 1445.491 2016.116 541.318 2334.890 −46.908 

2700 1033.739 2259.871 1474.936 2119.323 542.342 2403.876 −46.505 

2800 1036.799 2297.522 1503.646 2222.853 543.095 2472.850 −46.131 

2900 1039.577 2333.954 1531.652 2326.674 543.548 2541.747 −45.781 

3000 1042.106 2369.240 1558.987 2430.760 543.746 2610.661 −45.455 

3100 1044.414 2403.449 1585.679 2535.088 543.610 2679.494 −45.148 

3200 1046.527 2436.642 1611.755 2639.636 543.182 2748.413 −44.862 

3300 1048.464 2468.875 1637.243 2744.387 542.445 2817.389 −44.595 

3400 1050.244 2500.202 1662.165 2849.324 541.370 2886.304 −44.342 

3500 1051.884 2530.670 1686.546 2954.431 539.962 2955.236 −44.104 

3600 1053.398 2560.324 1710.408 3059.696 538.243 3024.303 −43.881 

3700 1054.798 2589.205 1733.771 3165.107 536.181 3093.440 −43.671 

3800 1056.095 2617.352 1756.654 3270.653 533.751 3162.576 −43.472 

3900 1057.300 2644.800 1779.077 3376.323 530.993 3231.726 −43.283 

4000 1058.419 2671.583 1801.056 3482.110 527.892 3301.095 −43.107 

4100 1059.462 2697.731 1822.608 3588.004 524.411 3370.470 −42.939 

4200 1060.434 2723.273 1843.750 3694.000 520.578 3439.925 −42.781 

4300 1061.343 2748.237 1864.495 3800.089 516.379 3509.382 −42.630 

4400 1062.192 2772.646 1884.859 3906.266 511.825 3579.036 −42.488 

4500 1062.989 2796.526 1904.854 4012.526 506.928 3648.855 −42.354 

4600 1063.735 2819.897 1924.493 4118.862 501.637 3718.796 −42.227 

4700 1064.437 2842.782 1943.788 4225.271 495.966 3788.739 −42.106 

4800 1065.096 2865.199 1962.751 4331.748 489.963 3858.915 −41.993 

4900 1065.717 2887.167 1981.394 4438.289 483.552 3929.080 −41.884 

5000 1066.303 2908.703 1999.725 4544.891 476.829 3999.572 −41.782 

675
 
3.330. Phenanthro[1,2,3,4-def]chrysene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 137570-58-2 

Point Group: C1 

Length: 13.96 Å 

Width: 12.54 Å 

Breadth: 5.056 Å 

L/B Ratio: 1.113 

Cartesian coordinates:

C -3.4425 3.8855 -0.4137 C -2.4115 -0.1819 0.1676 H -4.9015 0.8861 0.3454

C -4.4492 2.9469 -0.0991 C -3.4137 -1.1803 0.3905 H -1.3465 4.2128 -0.7475

C -4.1274 1.6311 0.1063 C -3.0951 -2.4978 0.4403 H 0.3316 2.4999 -0.5580

C -2.1339 3.4899 -0.5052 C 1.3666 -0.0009 -0.0750 H -2.2027 -5.0381 0.3469

C -1.7775 2.1330 -0.2844 C 1.6509 -1.3529 -0.2524 H 0.1442 -5.7436 -0.0786

C -2.7817 1.1931 0.0099 C 2.9847 -1.7785 -0.5093 H 1.9232 -4.0541 -0.4008

C -0.4172 1.7259 -0.3341 C 4.0171 -0.8922 -0.5187 H -4.4538 -0.8403 0.5127

C -0.0352 0.4270 -0.0938 C 2.4713 0.9071 0.1108 H -3.8639 -3.2597 0.6119

C 0.6054 -2.3647 -0.1492 C 3.7850 0.4637 -0.1601 H 3.1655 -2.8448 -0.7138

C -1.4143 -4.2909 0.2027 C 4.8867 1.3496 -0.0323 H 5.0359 -1.2140 -0.7629

C -0.1131 -4.6801 -0.0325 C 4.7017 2.6279 0.4203 H 5.8882 0.9874 -0.2915

C 0.8907 -3.7232 -0.2125 C 3.4074 3.0573 0.7789 H 5.5466 3.3164 0.5218

C -1.7417 -2.9222 0.2471 C 2.3307 2.2237 0.6284 H 3.2725 4.0648 1.1863

C -0.7322 -1.9526 0.0742 H -3.7206 4.9310 -0.5816 H 1.3357 2.5806 0.9278

C -1.0677 -0.5601 0.0706 H -5.4886 3.2827 -0.0239

676
 
Table 3.330: Table of thermodynamic data as a function of temperature for Phenanthro[1,2,3,4­

def]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.732 468.468 468.468 ∞

100 112.529 355.214 803.270 −44.806 495.154 542.880 −283.565 

200 224.108 465.569 606.809 −28.248 481.032 596.236 −155.718 

250 288.880 522.483 584.223 −15.435 474.389 625.806 −130.752 

298.15 352.087 578.782 578.782 0.000 468.468 655.521 −114.842 

300 354.488 580.967 578.788 0.654 468.249 656.680 −114.336 

350 417.650 640.402 583.338 19.973 462.788 688.529 −102.755 

400 476.282 700.057 594.201 42.342 458.046 721.100 −94.164 

450 529.435 759.279 609.259 67.509 453.941 754.233 −87.547 

500 576.967 817.569 627.185 95.192 450.384 787.815 −82.301 

600 656.688 930.098 668.376 157.033 444.609 855.874 −74.509 

700 719.722 1036.246 713.426 225.974 440.402 924.778 −69.006 

800 770.255 1135.770 760.067 300.562 437.578 994.172 −64.911 

900 811.418 1228.949 807.045 379.714 435.957 1063.840 −61.742 

1000 845.410 1316.255 853.648 462.607 435.375 1133.644 −59.214 

1100 873.788 1398.202 899.466 548.609 435.632 1203.475 −57.147 

1200 897.686 1475.285 944.271 637.216 436.588 1273.231 −55.421 

1300 917.957 1547.960 987.941 728.025 438.057 1342.898 −53.957 

1400 935.263 1616.638 1030.418 820.709 439.908 1412.441 −52.698 

1500 950.123 1681.684 1071.686 914.997 442.060 1481.842 −51.601 

1600 962.951 1743.423 1111.757 1010.666 444.381 1551.084 −50.637 

1700 974.081 1802.143 1150.655 1107.530 446.798 1620.152 −49.780 

1800 983.786 1858.101 1188.415 1205.434 449.234 1689.144 −49.017 

1900 992.287 1911.525 1225.079 1304.247 451.659 1757.946 −48.328 

2000 999.766 1962.616 1260.688 1403.858 454.017 1826.649 −47.706 

2100 1006.374 2011.558 1295.286 1504.172 456.231 1895.222 −47.140 

2200 1012.236 2058.513 1328.918 1605.108 458.300 1963.696 −46.623 

2300 1017.456 2103.626 1361.627 1706.597 460.217 2032.079 −46.149 

2400 1022.122 2147.029 1393.454 1808.581 461.912 2100.333 −45.712 

2500 1026.306 2188.840 1424.438 1911.006 463.397 2168.637 −45.310 

2600 1030.071 2229.167 1454.618 2013.828 464.636 2236.766 −44.936 

2700 1033.469 2268.107 1484.030 2117.008 465.631 2304.927 −44.591 

2800 1036.546 2305.749 1512.709 2220.511 466.359 2373.078 −44.269 

2900 1039.340 2342.172 1540.687 2324.308 466.787 2441.153 −43.969 

3000 1041.883 2377.451 1567.994 2428.371 466.962 2509.246 −43.689 

3100 1044.204 2411.652 1594.660 2532.677 466.804 2577.258 −43.426 

3200 1046.328 2444.839 1620.712 2637.205 466.357 2645.356 −43.180 

3300 1048.276 2477.066 1646.176 2741.937 465.600 2713.514 −42.950 

3400 1050.067 2508.387 1671.077 2846.855 464.507 2781.609 −42.733 

3500 1051.716 2538.850 1695.437 2951.945 463.081 2849.723 −42.529 

3600 1053.239 2568.500 1719.279 3057.194 461.346 2917.973 −42.338 

3700 1054.647 2597.377 1742.623 3162.589 459.269 2986.292 −42.158 

3800 1055.952 2625.520 1765.488 3268.120 456.824 3054.611 −41.988 

3900 1057.163 2652.964 1787.894 3373.776 454.052 3122.945 −41.826 

4000 1058.288 2679.744 1809.856 3479.550 450.937 3191.498 −41.676 

4100 1059.337 2705.889 1831.393 3585.431 447.443 3260.056 −41.533 

4200 1060.315 2731.428 1852.520 3691.415 443.598 3328.695 −41.398 

4300 1061.229 2756.389 1873.251 3797.492 439.388 3397.338 −41.269 

4400 1062.083 2780.796 1893.601 3903.658 434.822 3466.177 −41.148 

4500 1062.884 2804.673 1913.582 4009.907 429.915 3535.181 −41.034 

4600 1063.635 2828.042 1933.209 4116.234 424.613 3604.307 −40.927 

4700 1064.341 2850.925 1952.492 4222.633 418.932 3673.435 −40.825 

4800 1065.004 2873.340 1971.444 4329.100 412.920 3742.797 −40.729 

4900 1065.629 2895.306 1990.075 4435.632 406.500 3812.148 −40.637 

5000 1066.218 2916.840 2008.395 4542.225 399.769 3881.827 −40.552 

677
 
3.331. Benzo[fg]naphtho[1,2,3-op]naphthacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 137570-59-3 

Point Group: C1 

Length: 13.72 Å 

Width: 11.88 Å 

Breadth: 5.141 Å 

L/B Ratio: 1.155 

Cartesian coordinates:

C 0.9894 -1.2592 -0.1287 C 4.3975 0.3334 -0.0469 H 2.3004 4.6869 0.8410

C 0.4403 -2.5187 -0.1709 C -2.0818 0.9217 -0.1980 H -0.1685 4.4546 0.6163

C 2.1350 1.3433 0.1878 C -1.5156 2.1947 0.0046 H 2.8406 -3.1817 -0.5298

C 2.6796 2.6005 0.4458 C -2.3215 3.3452 -0.0936 H 5.3075 -2.8913 -0.6023

C 1.8581 3.7095 0.6226 C -3.6470 3.2545 -0.4608 H 6.3060 -0.6333 -0.2826

C 0.4864 3.5769 0.5076 C -4.1902 2.0026 -0.7639 H 4.8314 1.3349 0.0963

C 0.1322 -0.1177 -0.0294 C -3.4200 0.8648 -0.6370 H -1.8698 4.3268 0.1165

C 0.7309 1.1898 0.1136 C -0.9498 -2.7079 0.0056 H -4.2662 4.1541 -0.5340

C -0.0895 2.3276 0.2343 C -1.8058 -1.5912 0.1298 H -5.2278 1.9278 -1.1057

C -1.2596 -0.2716 -0.0313 C -3.1591 -1.8519 0.4838 H -3.8681 -0.1057 -0.8904

C 3.0014 0.1889 -0.0129 C -3.6354 -3.1287 0.6131 H -3.8378 -1.0082 0.6689

C 2.4377 -1.0844 -0.1848 C -2.7874 -4.2363 0.3962 H -4.6798 -3.3033 0.8924

C 3.2856 -2.1838 -0.3963 C -1.4676 -4.0287 0.1061 H -3.1929 -5.2498 0.4772

C 4.6591 -2.0253 -0.4343 H 1.0905 -3.3990 -0.3004 H -0.7869 -4.8750 -0.0417

C 5.2189 -0.7595 -0.2561 H 3.7732 2.7095 0.5075

678
 
Table 3.331: Table of thermodynamic data as a function of temperature for Benzo[fg]naphtho[1,2,3­

op]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.705 471.127 471.127 ∞

100 113.211 353.536 801.550 −44.801 497.817 545.711 −285.044 

200 224.064 464.272 605.238 −28.193 483.746 599.210 −156.494 

250 288.275 521.112 582.701 −15.397 477.085 628.846 −131.387 

298.15 351.172 577.274 577.274 0.000 471.127 658.629 −115.387 

300 353.565 579.453 577.280 0.652 470.907 659.791 −114.877 

350 416.603 638.735 581.818 19.921 465.396 691.720 −103.231 

400 475.226 698.248 592.653 42.238 460.601 724.378 −94.592 

450 528.426 757.349 607.676 67.353 456.443 757.605 −87.939 

500 576.028 815.536 625.562 94.987 452.838 791.286 −82.663 

600 655.891 927.906 666.671 156.742 446.976 859.556 −74.829 

700 719.041 1033.940 711.643 225.609 442.695 928.685 −69.298 

800 769.660 1133.379 758.213 300.133 439.808 998.314 −65.182 

900 810.888 1226.492 805.127 379.229 438.131 1068.225 −61.997 

1000 844.932 1313.745 851.673 462.072 437.499 1138.278 −59.456 

1100 873.354 1395.648 897.441 548.028 437.711 1208.362 −57.379 

1200 897.289 1472.695 942.201 636.594 438.624 1278.375 −55.645 

1300 917.594 1545.341 985.829 727.365 440.056 1348.303 −54.174 

1400 934.929 1613.993 1028.269 820.013 441.872 1418.108 −52.909 

1500 949.815 1679.016 1069.504 914.269 443.992 1487.775 −51.808 

1600 962.667 1740.736 1109.543 1009.909 446.284 1557.285 −50.839 

1700 973.819 1799.440 1148.413 1106.746 448.673 1626.623 −49.979 

1800 983.544 1855.384 1186.147 1204.625 451.084 1695.886 −49.212 

1900 992.062 1908.794 1222.787 1303.415 453.485 1764.960 −48.521 

2000 999.558 1959.875 1258.373 1403.003 455.822 1833.936 −47.897 

2100 1006.180 2008.807 1292.951 1503.297 458.016 1902.784 −47.328 

2200 1012.056 2055.753 1326.564 1604.215 460.065 1971.534 −46.809 

2300 1017.288 2100.858 1359.255 1705.687 461.966 2040.193 −46.333 

2400 1021.964 2144.254 1391.065 1807.654 463.645 2108.724 −45.894 

2500 1026.158 2186.059 1422.034 1910.064 465.114 2177.306 −45.491 

2600 1029.933 2226.381 1452.200 2012.871 466.338 2245.714 −45.116 

2700 1033.339 2265.316 1481.598 2116.038 467.321 2314.154 −44.769 

2800 1036.424 2302.953 1510.264 2219.529 468.035 2382.584 −44.447 

2900 1039.225 2339.372 1538.229 2323.313 468.452 2450.939 −44.145 

3000 1041.774 2374.647 1565.525 2427.365 468.616 2519.312 −43.864 

3100 1044.102 2408.845 1592.180 2531.661 468.447 2587.605 −43.600 

3200 1046.231 2442.028 1618.222 2636.179 467.990 2655.984 −43.354 

3300 1048.185 2474.252 1643.676 2740.901 467.224 2724.423 −43.123 

3400 1049.980 2505.571 1668.568 2845.811 466.121 2792.800 −42.905 

3500 1051.634 2536.031 1692.919 2950.892 464.687 2861.195 −42.700 

3600 1053.160 2565.678 1716.753 3056.133 462.944 2929.727 −42.508 

3700 1054.572 2594.553 1740.088 3161.521 460.859 2998.329 −42.328 

3800 1055.880 2622.695 1762.946 3267.044 458.407 3066.930 −42.157 

3900 1057.095 2650.138 1785.344 3372.694 455.628 3135.546 −41.995 

4000 1058.224 2676.915 1807.300 3478.460 452.507 3204.382 −41.844 

4100 1059.275 2703.059 1828.830 3584.336 449.007 3273.223 −41.701 

4200 1060.256 2728.597 1849.951 3690.313 445.156 3342.145 −41.565 

4300 1061.172 2753.556 1870.676 3796.385 440.940 3411.071 −41.435 

4400 1062.029 2777.961 1891.019 3902.545 436.368 3480.194 −41.314 

4500 1062.832 2801.837 1910.995 4008.789 431.456 3549.481 −41.200 

4600 1063.585 2825.206 1930.616 4115.110 426.149 3618.891 −41.093 

4700 1064.293 2848.087 1949.895 4221.504 420.463 3688.303 −40.990 

4800 1064.958 2870.501 1968.841 4327.967 414.446 3757.948 −40.894 

4900 1065.585 2892.466 1987.467 4434.495 408.021 3827.584 −40.802 

5000 1066.175 2914.000 2005.783 4541.083 401.286 3897.546 −40.717 

679
 
3.332. Benzo[p]naphtho[1,8,7-ghi]chrysene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 385-14-8 

Point Group: C2 

Length: 12.92 Å 

Width: 11.43 Å 

Breadth: 4.809 Å 

L/B Ratio: 1.130 

Cartesian coordinates:

C -3.3942 2.7884 -0.0872 C 0.3464 -0.6940 -0.0325 H -2.2643 4.5119 -0.7048

C -1.0166 2.7700 -0.4911 C 1.6099 1.4092 0.0837 H -5.4896 1.2455 0.5783

C -2.2320 3.4470 -0.4506 C 2.8151 0.7235 -0.1561 H -5.4890 -1.2438 0.5866

C -3.3576 1.4088 0.1439 C 4.0286 1.4377 -0.2422 H -4.3424 -3.3321 0.0064

C -4.5693 0.6762 0.4056 C 4.0743 2.7866 0.0261 H -2.2643 -4.5160 -0.6821

C -4.5690 -0.6751 0.4097 C 2.9051 3.4444 0.4282 H -0.1237 -3.3346 -0.7846

C -3.3572 -1.4088 0.1517 C 1.7055 2.7675 0.4578 H 4.9468 0.8890 -0.5016

C -3.3936 -2.7898 -0.0715 C 2.8154 -0.7215 -0.1596 H 5.0170 3.3383 -0.0436

C -2.2321 -3.4495 -0.4348 C 1.6111 -1.4084 0.0828 H 2.9487 4.4995 0.7179

C -1.0173 -2.7719 -0.4826 C 1.7094 -2.7673 0.4538 H 0.8062 3.3062 0.7859

C -2.1291 0.7157 0.0631 C 2.9088 -3.4445 0.4137 H 0.8125 -3.3071 0.7863

C -2.1289 -0.7158 0.0660 C 4.0751 -2.7856 0.0054 H 2.9540 -4.5007 0.6990

C -0.9174 -1.4187 -0.1472 C 4.0282 -1.4352 -0.2558 H 5.0171 -3.3371 -0.0746

C -0.9175 1.4180 -0.1507 H -4.3433 3.3310 -0.0158 H 4.9453 -0.8854 -0.5166

C 0.3460 0.6935 -0.0334 H -0.1220 3.3313 -0.7930

680
 
Table 3.332: Table of thermodynamic data as a function of temperature for Benzo[p]naphtho[1,8,7­

ghi]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.434 506.587 506.587 ∞

100 111.244 343.607 790.532 −44.692 533.387 582.273 −304.142 

200 223.641 453.418 594.461 −28.208 519.191 636.826 −166.318 

250 288.476 510.236 571.904 −15.417 512.526 667.005 −139.360 

298.15 351.761 566.469 566.469 0.000 506.587 697.311 −122.164 

300 354.165 568.652 566.475 0.653 506.368 698.493 −121.616 

350 417.439 628.046 571.021 19.958 500.894 730.959 −109.087 

400 476.188 687.680 581.878 42.321 496.144 764.149 −99.786 

450 529.442 746.897 596.930 67.485 492.036 797.901 −92.616 

500 577.053 805.192 614.851 95.171 488.482 832.102 −86.927 

600 656.867 917.746 656.037 157.026 482.721 901.397 −78.472 

700 719.932 1023.925 701.087 225.986 478.534 971.535 −72.495 

800 770.464 1123.477 747.732 300.596 475.731 1042.159 −68.045 

900 811.611 1216.680 794.716 379.767 474.131 1113.055 −64.599 

1000 845.583 1304.005 841.325 462.679 473.567 1184.086 −61.849 

1100 873.939 1385.967 887.151 548.697 473.840 1255.141 −59.600 

1200 897.818 1463.063 931.964 637.318 474.810 1326.120 −57.723 

1300 918.073 1535.748 975.640 728.140 476.291 1397.009 −56.131 

1400 935.364 1604.434 1018.124 820.834 478.154 1467.772 −54.762 

1500 950.211 1669.486 1059.399 915.132 480.315 1538.393 −53.571 

1600 963.029 1731.231 1099.475 1010.809 482.644 1608.854 −52.523 

1700 974.150 1789.955 1138.378 1107.681 485.068 1679.142 −51.593 

1800 983.847 1845.917 1176.144 1205.592 487.511 1749.352 −50.764 

1900 992.342 1899.343 1212.812 1304.410 489.942 1819.373 −50.017 

2000 999.815 1950.438 1248.425 1404.026 492.305 1889.293 −49.342 

2100 1006.419 1999.382 1283.028 1504.344 494.524 1959.084 −48.729 

2200 1012.276 2046.339 1316.664 1605.285 496.596 2028.776 −48.168 

2300 1017.493 2091.453 1349.376 1706.778 498.517 2098.376 −47.655 

2400 1022.155 2134.858 1381.206 1808.765 500.216 2167.847 −47.181 

2500 1026.336 2176.671 1412.193 1911.193 501.704 2237.368 −46.746 

2600 1030.099 2216.999 1442.376 2014.018 502.945 2306.714 −46.342 

2700 1033.495 2255.940 1471.791 2117.201 503.944 2376.092 −45.967 

2800 1036.570 2293.582 1500.473 2220.707 504.674 2445.460 −45.620 

2900 1039.362 2330.006 1528.453 2324.505 505.105 2514.752 −45.295 

3000 1041.904 2365.286 1555.762 2428.571 505.282 2584.061 −44.992 

3100 1044.223 2399.488 1582.430 2532.879 505.126 2653.290 −44.707 

3200 1046.346 2432.675 1608.484 2637.409 504.680 2722.604 −44.441 

3300 1048.293 2464.903 1633.950 2742.142 503.925 2791.978 −44.192 

3400 1050.083 2496.224 1658.853 2847.062 502.833 2861.290 −43.957 

3500 1051.731 2526.688 1683.215 2952.154 501.409 2930.620 −43.736 

3600 1053.253 2556.337 1707.059 3057.404 499.675 3000.086 −43.529 

3700 1054.660 2585.215 1730.404 3162.801 497.600 3069.622 −43.334 

3800 1055.964 2613.358 1753.271 3268.333 495.156 3139.156 −43.150 

3900 1057.174 2640.803 1775.678 3373.990 492.386 3208.707 −42.975 

4000 1058.300 2667.583 1797.642 3479.765 489.272 3278.475 −42.812 

4100 1059.348 2693.728 1819.180 3585.648 485.779 3348.250 −42.656 

4200 1060.325 2719.268 1840.308 3691.632 481.935 3418.105 −42.509 

4300 1061.238 2744.229 1861.040 3797.711 477.726 3487.964 −42.369 

4400 1062.093 2768.636 1881.391 3903.878 473.161 3558.019 −42.238 

4500 1062.893 2792.513 1901.374 4010.127 468.255 3628.239 −42.115 

4600 1063.644 2815.883 1921.001 4116.455 462.954 3698.581 −41.998 

4700 1064.349 2838.765 1940.286 4222.854 457.274 3768.925 −41.886 

4800 1065.012 2861.181 1959.238 4329.323 451.262 3839.503 −41.781 

4900 1065.636 2883.147 1977.870 4435.856 444.843 3910.070 −41.681 

5000 1066.225 2904.682 1996.192 4542.449 438.112 3980.965 −41.588 

681
 
3.333. Dibenzo[a,f]perylene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 191-29-7 

Point Group: C2 

Length: 13.79 Å 

Width: 11.76 Å 

Breadth: 5.175 Å 

L/B Ratio: 1.173 

Cartesian coordinates:

C 2.4026 -3.5571 0.1936 C 0.0004 2.1166 0.4873 H 1.2012 -5.3349 0.0822

C 2.4074 -2.1498 0.1958 C 2.4001 2.2085 0.2368 H -3.3788 -1.6494 0.3284

C 1.2224 -4.2393 0.0962 C 2.4109 0.8285 -0.1404 H -3.3559 -4.0909 0.2839

C -0.0010 -3.5220 0.0504 C 3.6303 0.3418 -0.7279 H -1.2043 -5.3340 0.0856

C -2.4084 -2.1482 0.2006 C 4.7510 1.1046 -0.8006 H -1.2041 3.8683 0.9239

C -2.4044 -3.5555 0.1993 C 4.7624 2.4340 -0.2835 H 1.2053 3.8673 0.9259

C -1.2249 -4.2385 0.0992 C 3.6197 2.9714 0.2091 H 3.6407 -0.6710 -1.1535

C -0.0006 -2.1083 0.0180 C -2.4105 0.8294 -0.1405 H 5.6624 0.7162 -1.2672

C 1.2481 -1.4108 0.0452 C -2.3991 2.2098 0.2352 H 5.6950 3.0064 -0.3113

C -1.2488 -1.4101 0.0471 C -3.6180 2.9735 0.2057 H 3.5930 4.0011 0.5839

C -1.2490 0.0527 0.0328 C -4.7609 2.4361 -0.2866 H -3.5909 4.0038 0.5787

C -1.2138 2.8193 0.6024 C -4.7503 1.1058 -0.8013 H -5.6928 3.0094 -0.3159

C 0.0002 0.7200 0.2077 C -3.6301 0.3424 -0.7272 H -5.6618 0.7169 -1.2674

C 1.2491 0.0522 0.0322 H 3.3540 -4.0931 0.2757 H -3.6408 -0.6713 -1.1509

C 1.2152 2.8186 0.6036 H 3.3788 -1.6523 0.3218

682
 
Table 3.333: Table of thermodynamic data as a function of temperature for Dibenzo[a,f]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.684 566.070 566.070 ∞

100 111.705 343.072 792.728 −44.966 592.597 641.537 −335.098 

200 225.091 453.537 595.446 −28.382 578.501 696.112 −181.802 

250 290.270 510.717 572.752 −15.509 571.918 726.276 −151.744 

298.15 353.746 567.285 567.285 0.000 566.070 756.551 −132.542 

300 356.155 569.480 567.292 0.657 565.855 757.731 −131.930 

350 419.483 629.187 571.862 20.064 560.482 790.148 −117.921 

400 478.191 689.092 582.774 42.527 555.834 823.274 −107.506 

450 531.350 748.540 597.896 67.790 551.824 856.949 −99.470 

500 578.841 807.030 615.895 95.568 548.362 891.063 −93.087 

600 658.407 919.888 657.240 157.589 542.768 960.159 −83.588 

700 721.254 1026.287 702.441 226.692 538.723 1030.070 −76.863 

800 771.607 1126.003 749.222 301.425 536.043 1100.450 −71.851 

900 812.609 1219.332 796.329 380.703 534.550 1171.087 −67.967 

1000 846.462 1306.756 843.047 463.709 534.080 1241.847 −64.866 

1100 874.720 1388.798 888.971 549.810 534.436 1312.623 −62.330 

1200 898.515 1465.957 933.870 638.505 535.479 1383.316 −60.213 

1300 918.699 1538.696 977.625 729.392 537.027 1453.912 −58.418 

1400 935.928 1607.426 1020.178 822.146 538.948 1524.378 −56.874 

1500 950.722 1672.515 1061.517 916.497 541.163 1594.699 −55.531 

1600 963.493 1734.291 1101.652 1012.223 543.542 1664.855 −54.351 

1700 974.574 1793.043 1140.608 1109.139 546.010 1734.836 −53.304 

1800 984.235 1849.027 1178.422 1207.091 548.493 1804.736 −52.371 

1900 992.697 1902.474 1215.134 1305.946 550.961 1874.444 −51.531 

2000 1000.143 1953.586 1250.788 1405.596 553.359 1944.051 −50.772 

2100 1006.721 2002.546 1285.428 1505.946 555.609 2013.526 −50.083 

2200 1012.556 2049.516 1319.099 1606.916 557.710 2082.901 −49.453 

2300 1017.752 2094.642 1351.844 1708.436 559.658 2152.182 −48.877 

2400 1022.396 2138.057 1383.704 1810.448 561.382 2221.334 −48.345 

2500 1026.561 2179.880 1414.720 1912.899 562.894 2290.535 −47.857 

2600 1030.309 2220.216 1444.929 2015.746 564.156 2359.560 −47.403 

2700 1033.691 2259.165 1474.369 2118.949 565.175 2428.615 −46.983 

2800 1036.754 2296.814 1503.074 2222.474 565.924 2497.660 −46.593 

2900 1039.535 2333.244 1531.075 2326.290 566.373 2566.629 −46.229 

3000 1042.066 2368.530 1558.406 2430.372 566.567 2635.614 −45.889 

3100 1044.377 2402.737 1585.093 2534.696 566.426 2704.518 −45.570 

3200 1046.491 2435.929 1611.166 2639.241 565.995 2773.507 −45.272 

3300 1048.430 2468.161 1636.649 2743.988 565.255 2842.555 −44.993 

3400 1050.212 2499.486 1661.568 2848.922 564.176 2911.541 −44.729 

3500 1051.854 2529.954 1685.946 2954.026 562.765 2980.545 −44.481 

3600 1053.369 2559.607 1709.804 3059.288 561.043 3049.684 −44.249 

3700 1054.771 2588.487 1733.164 3164.696 558.979 3118.893 −44.030 

3800 1056.069 2616.634 1756.044 3270.239 556.545 3188.100 −43.823 

3900 1057.274 2644.081 1778.464 3375.907 553.785 3257.323 −43.626 

4000 1058.395 2670.863 1800.441 3481.691 550.681 3326.764 −43.442 

4100 1059.439 2697.011 1821.991 3587.583 547.198 3396.210 −43.267 

4200 1060.412 2722.553 1843.130 3693.576 543.363 3465.737 −43.102 

4300 1061.322 2747.515 1863.873 3799.664 539.162 3535.267 −42.944 

4400 1062.172 2771.925 1884.234 3905.839 534.605 3604.993 −42.796 

4500 1062.969 2795.804 1904.227 4012.096 529.707 3674.884 −42.656 

4600 1063.717 2819.175 1923.864 4118.431 524.413 3744.897 −42.524 

4700 1064.419 2842.059 1943.157 4224.838 518.741 3814.912 −42.397 

4800 1065.079 2864.476 1962.119 4331.313 512.736 3885.160 −42.278 

4900 1065.701 2886.443 1980.759 4437.853 506.323 3955.398 −42.164 

5000 1066.287 2907.979 1999.089 4544.452 499.599 4025.963 −42.058 

683
 
3.334. Tribenzo[c,g,mno]chrysene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 108650-10-8 

Point Group: C1 

Length: 14.17 Å 

Width: 11.60 Å 

Breadth: 6.227 Å 

L/B Ratio: 1.222 

Cartesian coordinates:

C 0.7928 2.0838 1.0466 C 0.2449 -2.9402 0.5168 H 1.7456 1.6320 1.3525

C 2.5232 1.0729 -1.0468 C -2.4085 -0.4003 -0.1197 H 3.6712 2.5793 -2.0574

C 2.5339 -0.1106 -0.2768 C -3.5243 -1.2397 -0.3256 H 4.7997 -2.4772 0.7837

C 1.3094 -0.7668 0.1521 C -3.3729 -2.6657 -0.1777 H 2.7004 -3.7808 1.0809

C 0.0313 -0.1504 0.2206 C -2.1710 -3.2066 0.1157 H 0.3321 -4.0126 0.7304

C -0.1901 1.2747 0.4455 C -2.5673 0.9997 -0.1992 H -2.0524 -4.2892 0.2395

C 3.7754 -0.7291 -0.0331 C -3.8088 1.5309 -0.5511 H -4.2612 -3.2946 -0.3076

C 4.9720 -0.0973 -0.4296 C -4.8936 0.6945 -0.7943 H -5.6234 -1.3349 -0.8388

C 4.9341 1.0902 -1.1254 C -4.7614 -0.6800 -0.6681 H -5.8593 1.1276 -1.0754

C 3.6980 1.6615 -1.4608 C -1.4468 1.8468 0.1735 H -3.9196 2.6241 -0.6157

C 1.3974 -2.1456 0.4584 C 0.5762 3.4315 1.2601 H -2.6155 3.6606 0.0903

C 2.6800 -2.7462 0.7192 C -0.6356 4.0164 0.8821 H -0.7927 5.0906 1.0226

C 3.8216 -2.0456 0.5431 C -1.6391 3.2274 0.3572 H 1.3551 4.0442 1.7258

C -1.1112 -0.9709 0.1329 H 5.8618 1.5814 -1.4359 H 1.5610 1.5220 -1.3257

C -0.9976 -2.3795 0.2535 H 5.9309 -0.5725 -0.1929

684
 
Table 3.334: Table of 

Tribenzo[c,g,mno]chrysene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

111.434 

224.109 

289.154 

S ◦

0.0 

350.233 

460.204 

517.150 

− G◦−H◦(298 K) 

T

∞

798.049 

601.568 

578.959 

H◦(T) − H◦(Tr) 

−51.564 

−44.782 

−28.273 

−15.452 

Δf H◦

487.195 

513.905 

499.734 

493.098 

Δf G◦

487.195 

562.129 

616.011 

645.849 

log Kf

∞

−293.620 

−160.882 

−134.940 

298.15 352.526 573.512 573.512 0.000 487.195 675.819 −118.398 

300 

350 

400 

450 

500 

354.931 

418.197 

476.887 

530.064 

577.599 

575.700 

635.212 

694.944 

754.239 

812.596 

573.518 

578.074 

588.951 

604.029 

621.977 

0.654 

19.998 

42.397 

67.595 

95.309 

486.977 

481.541 

476.828 

472.753 

469.228 

676.987 

709.098 

741.927 

775.314 

809.146 

−117.872 

−105.825 

−96.884 

−89.994 

−84.529 

600 

700 

800 

900 

1000 

657.294 

720.287 

770.779 

811.902 

845.858 

925.238 

1031.476 

1131.073 

1224.311 

1311.666 

663.217 

708.316 

755.004 

802.026 

848.670 

157.213 

226.212 

300.855 

380.056 

462.997 

463.515 

459.367 

456.597 

455.027 

454.492 

877.696 

947.082 

1016.949 

1087.083 

1157.349 

−76.409 

−70.671 

−66.399 

−63.091 

−60.452 

1100 

1200 

1300 

1400 

1500 

874.202 

898.068 

918.311 

935.590 

950.424 

1393.654 

1470.772 

1543.477 

1612.180 

1677.248 

894.526 

939.365 

983.066 

1025.572 

1066.867 

549.041 

637.688 

728.535 

821.252 

915.571 

454.792 

455.787 

457.293 

459.179 

461.362 

1227.636 

1297.846 

1367.963 

1437.952 

1507.798 

−58.294 

−56.493 

−54.964 

−53.650 

−52.505 

1600 

1700 

1800 

1900 

2000 

963.230 

974.339 

984.025 

992.509 

999.972 

1739.005 

1797.742 

1853.714 

1907.150 

1958.253 

1106.962 

1145.883 

1183.664 

1220.347 

1255.974 

1011.269 

1108.161 

1206.090 

1304.926 

1404.558 

463.712 

466.155 

468.616 

471.064 

473.444 

1577.482 

1646.992 

1716.423 

1785.663 

1854.803 

−51.498 

−50.605 

−49.808 

−49.090 

−48.441 

2100 

2200 

2300 

2400 

2500 

1006.566 

1012.415 

1017.623 

1022.277 

1026.451 

2007.204 

2054.167 

2099.288 

2142.698 

2184.515 

1290.590 

1324.238 

1356.961 

1388.801 

1419.799 

1504.891 

1605.846 

1707.353 

1809.352 

1911.792 

475.678 

477.764 

479.699 

481.411 

482.911 

1923.812 

1992.721 

2061.538 

2130.225 

2198.962 

−47.851 

−47.312 

−46.818 

−46.362 

−45.944 

2600 

2700 

2800 

2900 

3000 

1030.207 

1033.597 

1036.667 

1039.453 

1041.990 

2224.848 

2263.793 

2301.439 

2337.866 

2373.149 

1449.991 

1479.415 

1508.104 

1536.092 

1563.409 

2014.628 

2117.821 

2221.337 

2325.145 

2429.219 

484.163 

485.172 

485.912 

486.352 

486.538 

2267.523 

2336.116 

2404.699 

2473.205 

2541.727 

−45.554 

−45.194 

−44.859 

−44.546 

−44.254 

3100 

3200 

3300 

3400 

3500 

1044.305 

1046.424 

1048.367 

1050.153 

1051.798 

2407.354 

2440.543 

2472.774 

2504.097 

2534.563 

1590.084 

1616.145 

1641.617 

1666.526 

1690.894 

2533.536 

2638.074 

2742.815 

2847.742 

2952.841 

486.391 

485.953 

485.206 

484.121 

482.703 

2610.170 

2678.698 

2747.284 

2815.809 

2884.352 

−43.980 

−43.724 

−43.485 

−43.259 

−43.046 

3600 

3700 

3800 

3900 

4000 

1053.316 

1054.721 

1056.022 

1057.230 

1058.352 

2564.214 

2593.094 

2621.239 

2648.685 

2675.466 

1714.743 

1738.093 

1760.965 

1783.377 

1805.346 

3058.098 

3163.500 

3269.038 

3374.702 

3480.481 

480.976 

478.907 

476.469 

473.704 

470.596 

2953.030 

3021.778 

3090.525 

3159.287 

3228.267 

−42.846 

−42.659 

−42.481 

−42.313 

−42.156 

4100 

4200 

4300 

4400 

4500 

1059.398 

1060.373 

1061.285 

1062.137 

1062.936 

2701.613 

2727.153 

2752.115 

2776.524 

2800.402 

1826.888 

1848.020 

1868.757 

1889.111 

1909.098 

3586.369 

3692.359 

3798.442 

3904.614 

4010.868 

467.108 

463.269 

459.065 

454.504 

449.602 

3297.254 

3366.320 

3435.390 

3504.657 

3574.088 

−42.007 

−41.865 

−41.731 

−41.605 

−41.486 

4600 

4700 

4800 

4900 

5000 

1063.685 

1064.388 

1065.050 

1065.673 

1066.260 

2823.772 

2846.656 

2869.072 

2891.039 

2912.574 

1928.729 

1948.017 

1966.973 

1985.608 

2003.932 

4117.199 

4223.603 

4330.075 

4436.612 

4543.209 

444.306 

438.630 

432.622 

426.206 

419.479 

3643.641 

3713.196 

3782.985 

3852.763 

3922.868 

−41.374 

−41.267 

−41.166 

−41.070 

−40.981 

685
 
3.335. Dibenzo[a,n]perylene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 191-81-1 

Point Group: C1 

Length: 13.95 Å 

Width: 11.51 Å 

Breadth: 5.224 Å 

L/B Ratio: 1.211 

Cartesian coordinates:

C 1.3082 -2.7079 -0.6069 C -3.2320 -0.1929 -0.0007 H -5.1633 0.6975 -0.3988

C 1.8574 -1.4572 -0.1708 C -2.5465 -1.3577 0.3796 H -2.7378 -3.4292 0.9996

C 3.2675 -1.4138 0.0283 C -1.1153 -1.3649 0.4125 H -0.6273 -2.3134 0.6816

C 4.0472 -2.6112 -0.0925 C -4.6400 -0.2209 -0.0918 H 1.2207 4.3436 0.1317

C 3.4693 -3.7828 -0.4662 C -5.3364 -1.3702 0.2041 H 3.6563 4.3619 0.6240

C 2.0771 -3.8208 -0.7528 C -4.6504 -2.5293 0.6046 H 4.9269 2.2213 0.7205

C 3.9036 -0.2094 0.3269 C -3.2771 -2.5263 0.6910 H -4.2232 2.2115 -0.6658

C 3.1769 0.9811 0.3399 C 3.8467 2.2305 0.5356 H -2.9243 4.3281 -0.9325

C 1.7690 0.9508 0.1488 C 3.1535 3.4001 0.4803 H -0.4611 4.3303 -0.5407

C 1.0913 -0.2812 0.0169 C 1.7602 3.3879 0.2207 H 4.9838 -0.1928 0.5191

C 1.0769 2.2081 0.0638 C -1.0287 3.3884 -0.4922 H 5.1223 -2.5540 0.1138

C -0.3564 2.2072 -0.2110 C -2.4131 3.3910 -0.6894 H 4.0589 -4.6998 -0.5641

C -1.0691 0.9860 -0.1417 C -3.1282 2.2221 -0.5523 H 1.6358 -4.7610 -1.0999

C -0.3753 -0.2629 0.0876 H -5.2171 -3.4346 0.8453 H 0.2364 -2.7604 -0.8436

C -2.4731 1.0113 -0.2490 H -6.4287 -1.3873 0.1320

686
 
Table 3.335: Table of thermodynamic data as a function of temperature for Dibenzo[a,n]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.882 499.882 499.882 ∞

100 112.925 353.150 803.182 −45.003 526.371 574.303 −299.979 

200 225.201 464.089 605.875 −28.357 512.337 627.838 −163.971 

250 289.996 521.251 583.206 −15.489 505.750 657.475 −137.369 

298.15 353.212 577.746 577.746 0.000 499.882 687.244 −120.400 

300 355.613 579.938 577.753 0.656 499.666 688.405 −119.859 

350 418.775 639.547 582.316 20.031 494.261 720.301 −107.497 

400 477.392 699.351 593.209 42.457 489.575 752.911 −98.318 

450 530.514 758.703 608.307 67.678 485.524 786.076 −91.243 

500 578.003 817.104 626.276 95.414 482.020 819.684 −85.630 

600 657.621 929.813 667.557 157.354 476.344 887.780 −77.287 

700 720.549 1036.097 712.693 226.382 472.225 956.705 −71.389 

800 770.985 1135.725 759.414 301.049 469.479 1026.109 −66.997 

900 812.064 1228.985 806.464 380.269 467.927 1095.777 −63.596 

1000 845.984 1316.355 853.132 463.223 467.406 1165.575 −60.882 

1100 874.300 1398.354 899.009 549.279 467.717 1235.392 −58.663 

1200 898.144 1475.479 943.867 637.935 468.721 1305.132 −56.810 

1300 918.370 1548.189 987.583 728.788 470.234 1374.777 −55.238 

1400 935.635 1616.896 1030.103 821.510 472.124 1444.295 −53.886 

1500 950.460 1681.967 1071.411 915.833 474.312 1513.670 −52.710 

1600 963.257 1743.726 1111.517 1011.535 476.665 1582.882 −51.675 

1700 974.361 1802.464 1150.448 1108.428 479.111 1651.920 −50.756 

1800 984.042 1858.438 1188.238 1206.359 481.574 1720.878 −49.938 

1900 992.521 1911.874 1224.929 1305.197 484.023 1789.646 −49.200 

2000 999.982 1962.978 1260.563 1404.830 486.404 1858.313 −48.533 

2100 1006.573 2011.930 1295.185 1505.164 488.638 1926.850 −47.927 

2200 1012.420 2058.893 1328.839 1606.119 490.726 1995.286 −47.373 

2300 1017.627 2104.014 1361.567 1707.627 492.661 2063.630 −46.866 

2400 1022.280 2147.424 1393.413 1809.626 494.373 2131.845 −46.397 

2500 1026.453 2189.241 1424.415 1912.067 495.873 2200.109 −45.968 

2600 1030.208 2229.574 1454.611 2014.903 497.125 2268.198 −45.568 

2700 1033.598 2268.519 1484.039 2118.096 498.135 2336.318 −45.198 

2800 1036.667 2306.165 1512.732 2221.612 498.874 2404.428 −44.854 

2900 1039.453 2342.592 1540.723 2325.420 499.315 2472.462 −44.533 

3000 1041.989 2377.875 1568.043 2429.494 499.501 2540.512 −44.233 

3100 1044.305 2412.080 1594.722 2533.811 499.353 2608.482 −43.952 

3200 1046.423 2445.269 1620.785 2638.349 498.915 2676.537 −43.689 

3300 1048.366 2477.499 1646.260 2743.090 498.168 2744.651 −43.443 

3400 1050.152 2508.823 1671.171 2848.017 497.083 2812.703 −43.211 

3500 1051.797 2539.289 1695.541 2953.115 495.665 2880.773 −42.992 

3600 1053.315 2568.940 1719.392 3058.372 493.938 2948.979 −42.788 

3700 1054.719 2597.819 1742.745 3163.774 491.869 3017.254 −42.595 

3800 1056.020 2625.964 1765.619 3269.312 489.430 3085.528 −42.413 

3900 1057.228 2653.411 1788.032 3374.975 486.666 3153.818 −42.240 

4000 1058.351 2680.192 1810.003 3480.755 483.557 3222.326 −42.078 

4100 1059.397 2706.338 1831.547 3586.643 480.069 3290.840 −41.925 

4200 1060.372 2731.879 1852.681 3692.632 476.230 3359.434 −41.780 

4300 1061.283 2756.841 1873.419 3798.715 472.025 3428.031 −41.641 

4400 1062.136 2781.249 1893.775 3904.887 467.465 3496.825 −41.512 

4500 1062.934 2805.127 1913.763 4011.140 462.563 3565.784 −41.390 

4600 1063.683 2828.498 1933.395 4117.472 457.266 3634.864 −41.274 

4700 1064.387 2851.381 1952.684 4223.876 451.590 3703.947 −41.164 

4800 1065.048 2873.797 1971.641 4330.348 445.582 3773.263 −41.061 

4900 1065.671 2895.764 1990.278 4436.884 439.166 3842.568 −40.961 

5000 1066.258 2917.300 2008.603 4543.481 432.439 3912.201 −40.870 

687
 
3.336. Benzo[de]naphtho[3,2,1-mn]naphthacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-45-2 

Point Group: C1 

Length: 14.41 Å 

Width: 11.69 Å 

Breadth: 5.480 Å 

L/B Ratio: 1.233 

Cartesian coordinates:

C 5.0806 -1.1107 0.4997 C -1.9496 -3.5089 -0.2608 H 2.3922 -3.1427 1.0102

C 4.3637 -2.2219 0.8568 C -3.3506 -3.5328 -0.4706 H 2.5253 3.2264 -1.2360

C 2.9568 -2.2331 0.7548 C -4.0654 -2.3726 -0.4742 H 5.0006 3.2041 -1.1486

C 4.4111 0.0513 0.0303 C -2.0013 -1.0685 -0.1328 H 6.2187 1.2044 -0.3191

C 3.0415 2.3262 -0.8835 C -3.4128 -1.1151 -0.2795 H 0.3846 2.1764 -0.7440

C 4.4492 2.3138 -0.8280 C -4.1506 0.0684 -0.2270 H 0.6625 -3.2388 0.3167

C 5.1242 1.2094 -0.3734 C -1.3280 0.1667 -0.0011 H -1.4001 -4.4564 -0.2260

C 2.3186 1.2175 -0.4888 C -2.0981 1.3368 0.1990 H -3.8474 -4.4973 -0.6186

C 3.0034 0.0513 -0.0439 C -3.5144 1.2781 0.0495 H -5.1517 -2.3807 -0.6196

C 2.2740 -1.1189 0.3135 C -4.2997 2.4694 0.1949 H -5.2372 0.0414 -0.3768

C 0.8715 1.2290 -0.4687 C -3.7184 3.6492 0.5356 H -5.3820 2.4009 0.0341

C 0.1382 0.1522 -0.0897 C -2.3152 3.7048 0.7601 H -4.3132 4.5606 0.6525

C 0.8201 -1.1207 0.1543 C -1.5421 2.5978 0.5947 H -1.8684 4.6540 1.0742

C 0.1341 -2.2870 0.1451 H 6.1742 -1.1014 0.5677 H -0.4606 2.6629 0.7792

C -1.2889 -2.3160 -0.0971 H 4.8753 -3.1190 1.2208

688
 
Table 3.336: Table of thermodynamic data as a function of temperature for Benzo[de]naphtho[3,2,1­

mn]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.910 530.849 530.849 ∞

100 112.295 353.189 803.921 −45.073 557.267 605.196 −316.115 

200 225.644 463.988 606.194 −28.441 543.220 658.740 −172.042 

250 290.894 521.301 583.454 −15.538 536.666 688.379 −143.826 

298.15 354.340 577.977 577.977 0.000 530.849 718.141 −125.813 

300 356.747 580.177 577.984 0.658 530.635 719.302 −125.239 

350 419.981 639.967 582.562 20.092 525.289 751.182 −112.105 

400 478.578 699.932 593.487 42.578 520.663 783.767 −102.347 

450 531.635 759.419 608.626 67.857 516.670 816.899 −94.821 

500 579.044 817.935 626.641 95.647 513.220 850.468 −88.846 

600 658.508 930.820 668.015 157.683 507.640 918.472 −79.958 

700 721.315 1037.231 713.239 226.794 503.603 987.290 −73.671 

800 771.661 1136.954 760.039 301.532 500.929 1056.575 −68.986 

900 812.671 1230.290 807.161 380.816 499.441 1126.116 −65.357 

1000 846.535 1317.721 853.893 463.829 498.977 1195.780 −62.460 

1100 874.803 1399.770 899.827 549.937 499.342 1265.459 −60.090 

1200 898.606 1476.937 944.737 638.641 500.394 1335.054 −58.112 

1300 918.794 1549.683 988.500 729.538 501.951 1404.552 −56.434 

1400 936.027 1618.420 1031.062 822.301 503.882 1473.919 −54.991 

1500 950.821 1683.517 1072.409 916.662 506.107 1543.140 −53.736 

1600 963.590 1745.299 1112.550 1012.398 508.495 1612.196 −52.632 

1700 974.669 1804.056 1151.513 1109.324 510.973 1681.075 −51.652 

1800 984.327 1860.046 1189.333 1207.285 513.465 1749.874 −50.779 

1900 992.786 1913.498 1226.051 1306.149 515.942 1818.480 −49.992 

2000 1000.228 1964.614 1261.710 1405.808 518.349 1886.984 −49.282 

2100 1006.802 2013.578 1296.356 1506.166 520.607 1955.356 −48.636 

2200 1012.633 2060.552 1330.032 1607.144 522.716 2023.627 −48.046 

2300 1017.826 2105.682 1362.781 1708.671 524.672 2091.805 −47.505 

2400 1022.466 2149.100 1394.646 1810.690 526.403 2159.853 −47.007 

2500 1026.628 2190.925 1425.665 1913.149 527.921 2227.949 −46.549 

2600 1030.372 2231.264 1455.879 2016.002 529.191 2295.869 −46.124 

2700 1033.751 2270.215 1485.322 2119.211 530.216 2363.820 −45.730 

2800 1036.811 2307.867 1514.030 2222.742 530.970 2431.760 −45.364 

2900 1039.589 2344.299 1542.035 2326.564 531.424 2499.623 −45.022 

3000 1042.118 2379.586 1569.369 2430.651 531.624 2567.502 −44.703 

3100 1044.426 2413.795 1596.059 2534.980 531.489 2635.301 −44.404 

3200 1046.538 2446.988 1622.135 2639.530 531.062 2703.185 −44.124 

3300 1048.474 2479.222 1647.621 2744.282 530.326 2771.127 −43.862 

3400 1050.255 2510.548 1672.543 2849.219 529.252 2839.006 −43.615 

3500 1051.894 2541.017 1696.923 2954.328 527.845 2906.904 −43.382 

3600 1053.408 2570.671 1720.784 3059.594 526.127 2974.937 −43.164 

3700 1054.808 2599.553 1744.146 3165.006 524.066 3043.039 −42.959 

3800 1056.105 2627.700 1767.028 3270.552 521.637 3111.139 −42.765 

3900 1057.308 2655.149 1789.450 3376.223 518.880 3179.255 −42.580 

4000 1058.428 2681.932 1811.429 3482.011 515.780 3247.589 −42.408 

4100 1059.470 2708.080 1832.981 3587.906 512.299 3315.929 −42.245 

4200 1060.442 2733.622 1854.122 3693.903 508.467 3384.349 −42.090 

4300 1061.350 2758.586 1874.867 3799.993 504.269 3452.772 −41.942 

4400 1062.200 2782.996 1895.229 3906.171 499.715 3521.391 −41.803 

4500 1062.996 2806.875 1915.224 4012.431 494.820 3590.175 −41.673 

4600 1063.742 2830.247 1934.863 4118.768 489.529 3659.081 −41.549 

4700 1064.443 2853.132 1954.158 4225.178 483.859 3727.988 −41.431 

4800 1065.103 2875.549 1973.121 4331.655 477.856 3797.129 −41.320 

4900 1065.724 2897.517 1991.762 4438.197 471.446 3866.260 −41.214 

5000 1066.309 2919.053 2010.094 4544.799 464.724 3935.717 −41.115 

689
 
3.337. Benzo[mno]naphtho[2,1-c]chrysene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 137570-57-1 

Point Group: C1 

Length: 14.27 Å 

Width: 10.68 Å 

Breadth: 6.226 Å 

L/B Ratio: 1.337 

Cartesian coordinates:

C 1.8226 -1.5807 1.0359 C -3.7369 -2.5027 -0.7998 H -3.5765 -3.5046 -1.2134

C -0.2762 -1.1591 -0.9006 C -5.0028 -2.1001 -0.4116 H -5.3656 1.6958 1.0480

C -0.4342 0.1284 -0.2802 C -5.2168 -0.8207 0.1031 H -3.4741 3.2955 1.2068

C 0.6647 1.0176 -0.0681 C -1.3258 -1.9974 -1.0858 H -1.1329 3.8561 0.6713

C 2.0601 0.6378 -0.1126 C 2.9966 1.6192 -0.4562 H 0.8198 -1.2947 1.3795

C 2.5689 -0.6644 0.2536 C 2.6350 3.0020 -0.4350 H -1.1876 -2.9717 -1.5683

C 0.3659 2.3841 0.1253 C 1.3855 3.3724 -0.0565 H 1.1208 4.4289 0.0658

C -0.9465 2.7999 0.4402 C 3.8993 -1.0022 -0.0685 H 3.3990 3.7497 -0.6766

C -1.9833 1.8905 0.4540 C 4.7609 -0.0259 -0.6597 H 5.0139 2.0389 -1.1584

C -1.7389 0.5544 0.0220 C 4.3397 1.2581 -0.7879 H 5.7730 -0.3245 -0.9550

C -2.8494 -0.3391 -0.1323 C 2.3426 -2.8036 1.3830 H 5.4261 -2.5435 -0.0409

C -4.1542 0.0681 0.2409 C 3.6351 -3.1728 0.9661 H 4.0236 -4.1628 1.2255

C -4.3518 1.4065 0.7481 C 4.4053 -2.2824 0.2606 H 1.7552 -3.4993 1.9913

C -3.3231 2.2744 0.8380 H -5.8487 -2.7883 -0.5123 H 0.7251 -1.4458 -1.2482

C -2.6470 -1.6279 -0.6674 H -6.2266 -0.5134 0.3979

690
 
Table 3.337: Table of thermodynamic data as a function of temperature for Benzo[mno]naphtho[2,1­

c]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.318 484.433 484.433 ∞

100 109.724 349.854 795.982 −44.613 511.312 559.574 −292.285 

200 223.343 458.836 600.040 −28.241 497.004 613.555 −160.241 

250 288.873 515.669 577.450 −15.445 490.344 643.464 −134.442 

298.15 352.486 572.004 572.004 0.000 484.433 673.507 −117.993 

300 354.898 574.192 572.011 0.654 484.215 674.678 −117.469 

350 418.258 633.707 576.566 19.999 478.780 706.864 −105.492 

400 476.968 693.449 587.444 42.402 474.071 739.768 −96.602 

450 530.136 752.754 602.524 67.603 470.000 773.229 −89.752 

500 577.656 811.117 620.475 95.321 466.478 807.136 −84.319 

600 657.332 923.768 661.719 157.229 460.770 875.833 −76.247 

700 720.327 1030.012 706.823 226.232 456.625 945.365 −70.543 

800 770.831 1129.614 753.515 300.880 453.860 1015.379 −66.296 

900 811.971 1222.860 800.541 380.087 452.296 1085.658 −63.009 

1000 845.941 1310.223 847.188 463.035 451.768 1156.069 −60.386 

1100 874.295 1392.219 893.048 549.089 452.078 1226.500 −58.240 

1200 898.168 1469.346 937.891 637.745 453.082 1296.853 −56.449 

1300 918.415 1542.059 981.596 728.602 454.599 1367.112 −54.930 

1400 935.694 1610.770 1024.106 821.330 456.495 1437.243 −53.623 

1500 950.528 1675.845 1065.405 915.659 458.688 1507.229 −52.485 

1600 963.331 1737.609 1105.504 1011.368 461.049 1577.054 −51.484 

1700 974.437 1796.351 1144.429 1108.269 463.502 1646.703 −50.596 

1800 984.119 1852.329 1182.214 1206.208 465.973 1716.272 −49.804 

1900 992.599 1905.770 1218.900 1305.053 468.430 1785.651 −49.090 

2000 1000.058 1956.877 1254.530 1404.693 470.818 1854.928 −48.445 

2100 1006.648 2005.833 1289.149 1505.035 473.060 1924.075 −47.858 

2200 1012.492 2052.800 1322.801 1605.998 475.155 1993.121 −47.322 

2300 1017.696 2097.924 1355.527 1707.513 477.098 2062.074 −46.830 

2400 1022.347 2141.337 1387.370 1809.519 478.816 2130.898 −46.377 

2500 1026.518 2183.157 1418.371 1911.966 480.323 2199.771 −45.961 

2600 1030.270 2223.492 1448.566 2014.809 481.582 2268.468 −45.573 

2700 1033.657 2262.439 1477.992 2118.008 482.597 2337.196 −45.215 

2800 1036.723 2300.087 1506.684 2221.529 483.342 2405.914 −44.882 

2900 1039.507 2336.517 1534.674 2325.343 483.788 2474.555 −44.571 

3000 1042.041 2371.801 1561.994 2429.423 483.979 2543.212 −44.280 

3100 1044.354 2406.008 1588.671 2533.744 483.837 2611.790 −44.007 

3200 1046.470 2439.198 1614.734 2638.287 483.404 2680.452 −43.753 

3300 1048.411 2471.430 1640.208 2743.032 482.661 2749.173 −43.515 

3400 1050.195 2502.755 1665.119 2847.964 481.581 2817.832 −43.290 

3500 1051.838 2533.222 1689.489 2953.066 480.167 2886.509 −43.078 

3600 1053.355 2562.875 1713.339 3058.327 478.444 2955.321 −42.880 

3700 1054.757 2591.755 1736.692 3163.734 476.379 3024.203 −42.693 

3800 1056.057 2619.901 1759.565 3269.275 473.944 3093.084 −42.517 

3900 1057.263 2647.348 1781.978 3374.942 471.183 3161.979 −42.349 

4000 1058.384 2674.130 1803.949 3480.725 468.078 3231.094 −42.193 

4100 1059.429 2700.277 1825.493 3586.616 464.593 3300.213 −42.044 

4200 1060.403 2725.819 1846.626 3692.608 460.757 3369.414 −41.904 

4300 1061.313 2750.781 1867.364 3798.695 456.555 3438.617 −41.770 

4400 1062.164 2775.190 1887.720 3904.869 451.998 3508.017 −41.645 

4500 1062.961 2799.069 1907.708 4011.126 447.098 3577.581 −41.527 

4600 1063.709 2822.440 1927.340 4117.459 441.804 3647.268 −41.415 

4700 1064.412 2845.324 1946.629 4223.866 436.131 3716.956 −41.308 

4800 1065.073 2867.741 1965.586 4330.340 430.125 3786.878 −41.209 

4900 1065.695 2889.708 1984.223 4436.879 423.712 3856.789 −41.113 

5000 1066.281 2911.244 2002.548 4543.478 416.987 3927.027 −41.025 

691
 
3.338. Benzo[c]naphtho[8,1,2-ghi]chrysene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 137570-60-6 

Point Group: C1 

Length: 13.95 Å 

Width: 10.32 Å 

Breadth: 6.464 Å 

L/B Ratio: 1.352 

Cartesian coordinates:

C -2.2922 1.3070 1.0444 C 2.8902 -2.5400 0.4274 H -0.3708 3.8348 -1.7404

C -0.3660 1.7891 -1.0658 C 4.2333 -2.3236 0.7280 H 4.1062 3.4328 -0.1517

C 0.3526 0.7469 -0.4782 C 4.7579 -1.0419 0.7258 H 5.5240 1.5371 0.6020

C -0.2382 -0.5636 -0.2225 C 0.6238 -1.6623 -0.1194 H 5.8161 -0.8763 0.9572

C -1.6498 -0.8025 -0.1548 C -2.1154 -2.0937 -0.4614 H 4.8773 -3.1773 0.9640

C -2.6369 0.1673 0.2812 C -1.2107 -3.1799 -0.5292 H 2.4832 -3.5626 0.4156

C 1.7334 0.9450 -0.2319 C 0.1162 -2.9756 -0.2680 H 0.8189 -3.8206 -0.2053

C 2.3118 2.2203 -0.4054 C -4.0039 -0.0856 0.0535 H -1.5916 -4.1838 -0.7484

C 1.5373 3.2668 -0.9244 C -4.4177 -1.3381 -0.5100 H -3.8197 -3.3183 -1.0473

C 0.2215 3.0340 -1.2850 C -3.5116 -2.3263 -0.6975 H -5.4801 -1.4891 -0.7318

C 2.5720 -0.1606 0.1322 C -3.2532 2.1979 1.4632 H -6.0308 0.6652 0.2276

C 3.9380 0.0515 0.4130 C -4.6044 1.9896 1.1405 H -5.3553 2.7214 1.4552

C 4.4709 1.3867 0.3384 C -4.9759 0.8577 0.4545 H -2.9694 3.0744 2.0550

C 3.6974 2.4193 -0.0678 H 1.9844 4.2576 -1.0624 H -1.4130 1.6320 -1.3569

C 2.0432 -1.4703 0.1395 H -1.2409 1.4715 1.3143

692
 
Table 3.338: Table of thermodynamic data as a function of temperature for Benzo[c]naphtho[8,1,2­

ghi]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.557 484.111 484.111 ∞

100 111.115 351.694 799.185 −44.749 510.854 558.932 −291.950 

200 223.951 461.444 602.799 −28.271 496.652 612.682 −160.013 

250 289.150 518.373 580.190 −15.454 490.013 642.458 −134.231 

298.15 352.610 574.742 574.742 0.000 484.111 672.369 −117.794 

300 355.018 576.930 574.748 0.655 483.894 673.535 −117.270 

350 418.328 636.460 579.305 20.004 478.463 705.584 −105.300 

400 477.038 696.210 590.185 42.410 473.757 738.350 −96.417 

450 530.222 755.524 605.268 67.615 469.691 771.673 −89.572 

500 577.755 813.897 623.221 95.338 466.173 805.441 −84.142 

600 657.435 926.567 664.473 157.256 460.475 873.859 −76.075 

700 720.409 1032.825 709.585 226.269 456.340 943.111 −70.374 

800 770.880 1132.437 756.284 300.922 453.582 1012.842 −66.130 

900 811.986 1225.686 803.316 380.133 452.021 1082.839 −62.845 

1000 845.927 1313.050 849.968 463.082 451.493 1152.967 −60.224 

1100 874.259 1395.043 895.832 549.132 451.800 1223.116 −58.080 

1200 898.115 1472.166 940.679 637.784 452.800 1293.187 −56.290 

1300 918.350 1544.874 984.386 728.635 454.310 1363.164 −54.771 

1400 935.623 1613.580 1026.897 821.356 456.199 1433.013 −53.465 

1500 950.452 1678.649 1068.197 915.678 458.385 1502.719 −52.328 

1600 963.253 1740.409 1108.297 1011.379 460.738 1572.263 −51.328 

1700 974.359 1799.147 1147.222 1108.272 463.184 1641.633 −50.440 

1800 984.042 1855.120 1185.007 1206.203 465.647 1710.923 −49.649 

1900 992.524 1908.557 1221.693 1305.041 468.096 1780.022 −48.935 

2000 999.985 1959.660 1257.323 1404.674 470.477 1849.021 −48.290 

2100 1006.577 2008.612 1291.941 1505.009 472.712 1917.890 −47.704 

2200 1012.425 2055.576 1325.592 1605.965 474.800 1986.658 −47.168 

2300 1017.632 2100.697 1358.318 1707.473 476.736 2055.334 −46.677 

2400 1022.285 2144.107 1390.160 1809.473 478.448 2123.880 −46.224 

2500 1026.459 2185.925 1421.160 1911.914 479.949 2192.476 −45.808 

2600 1030.214 2226.258 1451.354 2014.750 481.202 2260.897 −45.421 

2700 1033.603 2265.203 1480.779 2117.944 482.212 2329.349 −45.063 

2800 1036.672 2302.849 1509.471 2221.460 482.952 2397.790 −44.730 

2900 1039.458 2339.277 1537.460 2325.269 483.393 2466.155 −44.419 

3000 1041.995 2374.560 1564.778 2429.344 483.579 2534.537 −44.129 

3100 1044.310 2408.765 1591.455 2533.661 483.432 2602.838 −43.857 

3200 1046.428 2441.954 1617.517 2638.199 482.995 2671.225 −43.602 

3300 1048.371 2474.185 1642.990 2742.940 482.248 2739.670 −43.364 

3400 1050.156 2505.508 1667.900 2847.868 481.163 2808.054 −43.140 

3500 1051.801 2535.974 1692.269 2952.967 479.746 2876.456 −42.928 

3600 1053.319 2565.626 1716.119 3058.224 478.019 2944.993 −42.730 

3700 1054.723 2594.505 1739.471 3163.627 475.950 3013.600 −42.544 

3800 1056.024 2622.650 1762.343 3269.165 473.513 3082.205 −42.367 

3900 1057.232 2650.097 1784.756 3374.829 470.748 3150.826 −42.200 

4000 1058.355 2676.878 1806.725 3480.609 467.640 3219.666 −42.044 

4100 1059.400 2703.024 1828.269 3586.497 464.153 3288.510 −41.895 

4200 1060.375 2728.565 1849.402 3692.487 460.314 3357.436 −41.755 

4300 1061.287 2753.527 1870.139 3798.570 456.110 3426.365 −41.621 

4400 1062.139 2777.935 1890.494 3904.742 451.549 3495.490 −41.496 

4500 1062.937 2801.814 1910.481 4010.996 446.648 3564.780 −41.378 

4600 1063.686 2825.184 1930.113 4117.328 441.351 3634.192 −41.267 

4700 1064.390 2848.068 1949.401 4223.732 435.675 3703.606 −41.160 

4800 1065.051 2870.484 1968.358 4330.204 429.668 3773.253 −41.061 

4900 1065.674 2892.451 1986.993 4436.741 423.252 3842.890 −40.965 

5000 1066.261 2913.986 2005.319 4543.338 416.525 3912.854 −40.876 

693
 
3.339. Tribenzo[b,def,p]chrysene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 66032-75-9 

Point Group: C1 

Length: 15.86 Å 

Width: 11.60 Å 

Breadth: 5.044 Å 

L/B Ratio: 1.367 

Cartesian coordinates:

C 5.2370 0.0984 -0.7662 C 0.5134 0.7547 0.1875 H 4.6211 3.3304 0.1190

C 5.4856 1.4629 -0.4771 C 1.2641 -1.5827 0.1681 H 3.8222 -1.4891 -0.8418

C 4.4564 2.2663 -0.0864 C -0.0659 -2.0236 0.0211 H 2.2792 3.6802 0.5135

C 3.9900 -0.4306 -0.6007 C -0.3551 -3.3978 0.0519 H -0.0950 4.1224 0.6753

C 2.8913 0.3579 -0.1406 C 0.6347 -4.3292 0.3002 H -2.4498 3.3355 0.4960

C 3.1349 1.7422 0.0504 C 1.9349 -3.8928 0.5526 H -2.6801 -2.5335 -0.4325

C 2.0736 2.6168 0.3383 C 2.2377 -2.5448 0.4892 H -1.3936 -3.7248 -0.1110

C 0.7723 2.1470 0.3456 C -3.5239 -0.5353 -0.2563 H 0.3979 -5.3977 0.3201

C -0.3261 3.0656 0.4982 C -3.2573 0.8269 -0.0124 H 2.7162 -4.6183 0.8020

C -1.6033 2.6379 0.4036 C -4.3468 1.7384 0.0329 H 3.2685 -2.2282 0.6996

C -1.9037 1.2514 0.1696 C -5.6299 1.3057 -0.1645 H -4.1301 2.7993 0.2301

C -2.4568 -1.4659 -0.2759 C -5.8923 -0.0603 -0.4173 H -6.4659 2.0117 -0.1293

C -0.8607 0.3225 0.1102 C -4.8645 -0.9624 -0.4618 H -6.9261 -0.3845 -0.5752

C -1.1554 -1.0622 -0.0771 H 6.0605 -0.5251 -1.1299 H -5.0574 -2.0237 -0.6548

C 1.5766 -0.1569 0.0676 H 6.5005 1.8580 -0.5869

694
 
Table 3.339: Table of 

Tribenzo[b,def,p]chrysene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

113.576 

225.277 

289.932 

S ◦

0.0 

355.047 

466.237 

523.399 

− G◦−H◦(298 K) 

T

∞

805.354 

607.997 

585.333 

H◦(T) − H◦(Tr) 

−51.976 

−45.031 

−28.352 

−15.484 

Δf H◦

480.559 

507.020 

493.019 

486.431 

Δf G◦

480.559 

554.763 

608.090 

637.620 

log Kf

∞

−289.772 

−158.814 

−133.221 

298.15 353.065 579.875 579.875 0.000 480.559 667.286 −116.903 

300 

350 

400 

450 

500 

355.463 

418.573 

477.160 

530.266 

577.750 

582.067 

641.648 

701.423 

760.746 

819.121 

579.882 

584.443 

595.332 

610.422 

628.383 

0.655 

20.022 

42.437 

67.646 

95.369 

480.342 

474.929 

470.232 

466.169 

462.652 

668.443 

700.233 

732.739 

765.801 

799.308 

−116.384 

−104.502 

−95.684 

−88.890 

−83.501 

600 

700 

800 

900 

1000 

657.374 

720.317 

770.771 

811.868 

845.804 

931.785 

1038.031 

1137.629 

1230.865 

1318.215 

669.645 

714.762 

761.463 

808.496 

855.148 

157.284 

226.289 

300.932 

380.132 

463.068 

456.951 

452.808 

450.039 

448.467 

447.927 

867.204 

935.934 

1005.146 

1074.625 

1144.235 

−75.495 

−69.839 

−65.628 

−62.368 

−59.767 

1100 

1200 

1300 

1400 

1500 

874.135 

897.993 

918.231 

935.509 

950.343 

1400.197 

1477.309 

1550.008 

1618.705 

1683.767 

901.010 

945.854 

989.558 

1032.066 

1073.364 

549.106 

637.746 

728.584 

821.294 

915.605 

448.221 

449.209 

450.707 

452.585 

454.760 

1213.868 

1283.424 

1352.887 

1422.224 

1491.418 

−57.641 

−55.865 

−54.359 

−53.063 

−51.935 

1600 

1700 

1800 

1900 

2000 

963.150 

974.262 

983.951 

992.437 

999.904 

1745.519 

1804.251 

1860.219 

1913.651 

1964.750 

1113.460 

1152.382 

1190.163 

1226.846 

1262.473 

1011.295 

1108.178 

1206.100 

1304.929 

1404.554 

457.102 

459.537 

461.991 

464.432 

466.805 

1560.450 

1629.309 

1698.089 

1766.679 

1835.168 

−50.942 

−50.062 

−49.276 

−48.568 

−47.929 

2100 

2200 

2300 

2400 

2500 

1006.501 

1012.353 

1017.564 

1022.222 

1026.399 

2013.698 

2060.659 

2105.777 

2149.184 

2190.999 

1297.089 

1330.736 

1363.459 

1395.299 

1426.296 

1504.880 

1605.829 

1707.330 

1809.323 

1911.758 

469.031 

471.112 

473.041 

474.746 

476.241 

1903.528 

1971.788 

2039.956 

2107.994 

2176.083 

−47.347 

−46.815 

−46.328 

−45.878 

−45.466 

2600 

2700 

2800 

2900 

3000 

1030.158 

1033.550 

1036.622 

1039.411 

1041.950 

2231.330 

2270.273 

2307.917 

2344.343 

2379.624 

1456.488 

1485.911 

1514.600 

1542.587 

1569.904 

2014.589 

2117.778 

2221.289 

2325.092 

2429.162 

477.488 

478.493 

479.228 

479.663 

479.845 

2243.996 

2311.940 

2379.875 

2447.733 

2515.608 

−45.081 

−44.726 

−44.396 

−44.088 

−43.800 

3100 

3200 

3300 

3400 

3500 

1044.267 

1046.388 

1048.332 

1050.120 

1051.767 

2413.828 

2447.016 

2479.245 

2510.568 

2541.033 

1596.578 

1622.638 

1648.110 

1673.018 

1697.385 

2533.475 

2638.009 

2742.747 

2847.671 

2952.766 

479.694 

479.252 

478.502 

477.414 

475.993 

2583.403 

2651.284 

2719.223 

2787.101 

2854.997 

−43.529 

−43.277 

−43.041 

−42.818 

−42.608 

3600 

3700 

3800 

3900 

4000 

1053.286 

1054.692 

1055.994 

1057.203 

1058.327 

2570.683 

2599.562 

2627.706 

2655.152 

2681.932 

1721.234 

1744.584 

1767.455 

1789.866 

1811.834 

3058.020 

3163.419 

3268.955 

3374.615 

3480.392 

474.263 

472.190 

469.750 

466.982 

463.871 

2923.028 

2991.129 

3059.229 

3127.344 

3195.678 

−42.411 

−42.226 

−42.051 

−41.885 

−41.730 

4100 

4200 

4300 

4400 

4500 

1059.374 

1060.350 

1061.263 

1062.116 

1062.915 

2708.078 

2733.618 

2758.580 

2782.988 

2806.865 

1833.376 

1854.508 

1875.243 

1895.598 

1915.584 

3586.278 

3692.265 

3798.346 

3904.515 

4010.767 

460.381 

456.540 

452.333 

447.770 

442.866 

3264.018 

3332.438 

3400.861 

3469.481 

3538.266 

−41.583 

−41.444 

−41.311 

−41.187 

−41.070 

4600 

4700 

4800 

4900 

5000 

1063.665 

1064.369 

1065.032 

1065.655 

1066.243 

2830.235 

2853.118 

2875.534 

2897.501 

2919.036 

1935.214 

1954.502 

1973.457 

1992.092 

2010.416 

4117.097 

4223.499 

4329.969 

4436.504 

4543.099 

437.568 

431.890 

425.880 

419.463 

412.734 

3607.173 

3676.082 

3745.224 

3814.356 

3883.815 

−40.960 

−40.854 

−40.755 

−40.661 

−40.573 

695
 
3.340. Phenanthro[9,10,1-qra]naphthacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-54-3 

Point Group: C1 

Length: 15.90 Å 

Width: 11.60 Å 

Breadth: 5.095 Å 

L/B Ratio: 1.370 

Cartesian coordinates:

C 5.8330 -1.0359 0.6129 C -4.8168 1.5167 0.4320 H 5.6142 2.2579 -0.2959

C 6.2385 0.2894 0.2773 C -5.2662 0.2170 0.6485 H 4.1970 -2.3944 0.8709

C 5.3150 1.2355 -0.0394 C -4.3893 -0.8497 0.5467 H 3.2413 2.9036 -0.5258

C 4.5171 -1.3783 0.6137 C -2.5629 0.6746 0.0680 H 1.8798 -1.7800 0.5075

C 3.5141 -0.4112 0.2747 C -3.0372 -0.6392 0.2401 H 0.9468 3.5831 -0.6507

C 3.9184 0.9125 -0.0421 C -0.2398 -0.1365 -0.1560 H -1.3345 4.3617 -0.4968

C 2.9432 1.8681 -0.3182 C -1.1560 0.9144 -0.1382 H -3.7386 3.9123 -0.0781

C 2.1604 -0.7489 0.2475 C -0.7604 -1.4958 -0.2382 H -5.5185 2.3563 0.4935

C 1.1704 0.1818 -0.0916 C -2.1223 -1.7434 0.0279 H -6.3190 0.0382 0.8906

C 1.5845 1.5287 -0.3112 C -2.6129 -3.0639 0.0143 H -4.7474 -1.8801 0.6932

C 0.6100 2.5564 -0.4595 C -1.7986 -4.1204 -0.3299 H -3.6693 -3.2360 0.2721

C -0.7205 2.2740 -0.3065 C -0.4720 -3.8718 -0.6969 H -2.1867 -5.1438 -0.3363

C -1.6978 3.3433 -0.3159 C 0.0297 -2.5880 -0.6533 H 0.1660 -4.7001 -1.0223

C -3.0020 3.1008 -0.0910 H 6.6034 -1.7705 0.8692 H 1.0718 -2.4200 -0.9579

C -3.4746 1.7540 0.1407 H 7.3072 0.5275 0.2816

696
 
Table 3.340: Table of thermodynamic data as a function of temperature for Phenanthro[9,10,1­

qra]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.732 484.503 484.503 ∞

100 112.044 354.158 802.713 −44.855 511.139 558.970 −291.970 

200 224.460 464.467 605.964 −28.299 497.015 612.440 −159.950 

250 289.424 521.483 583.337 −15.463 490.395 642.062 −134.149 

298.15 352.722 577.885 577.885 0.000 484.503 671.823 −117.698 

300 355.124 580.075 577.892 0.655 484.285 672.983 −117.174 

350 418.311 639.611 582.450 20.006 478.857 704.875 −105.195 

400 476.929 699.353 593.330 42.409 474.148 737.483 −96.303 

450 530.049 758.650 608.411 67.607 470.074 770.650 −89.453 

500 577.543 817.002 626.362 95.320 466.547 804.261 −84.019 

600 657.194 929.630 667.605 157.215 460.826 872.372 −75.945 

700 720.175 1035.851 712.703 226.204 456.666 941.319 −70.241 

800 770.671 1135.433 759.389 300.835 453.886 1010.749 −65.994 

900 811.805 1228.660 806.408 380.027 452.305 1080.448 −62.706 

1000 845.773 1316.005 853.047 462.958 451.761 1150.279 −60.083 

1100 874.129 1397.986 898.899 548.995 452.053 1220.133 −57.938 

1200 898.006 1475.098 943.735 637.635 453.042 1289.910 −56.147 

1300 918.257 1547.798 987.432 728.475 454.542 1359.594 −54.628 

1400 935.544 1616.497 1029.934 821.188 456.422 1429.152 −53.321 

1500 950.385 1681.562 1071.227 915.503 458.601 1498.566 −52.184 

1600 963.195 1743.317 1111.319 1011.197 460.948 1567.819 −51.183 

1700 974.309 1802.052 1150.237 1108.085 463.388 1636.898 −50.295 

1800 983.999 1858.022 1188.016 1206.012 465.846 1705.898 −49.503 

1900 992.485 1911.457 1224.696 1304.845 468.292 1774.707 −48.789 

2000 999.951 1962.558 1260.321 1404.475 470.669 1843.416 −48.144 

2100 1006.547 2011.509 1294.935 1504.806 472.901 1911.995 −47.557 

2200 1012.398 2058.471 1328.581 1605.759 474.986 1980.474 −47.021 

2300 1017.608 2103.591 1361.303 1707.265 476.919 2048.860 −46.530 

2400 1022.264 2147.001 1393.141 1809.262 478.629 2117.117 −46.077 

2500 1026.439 2188.818 1424.137 1911.701 480.128 2185.424 −45.661 

2600 1030.196 2229.150 1454.328 2014.536 481.379 2253.555 −45.274 

2700 1033.587 2268.094 1483.751 2117.728 482.387 2321.718 −44.915 

2800 1036.657 2305.740 1512.439 2221.243 483.126 2389.870 −44.583 

2900 1039.445 2342.167 1540.425 2325.050 483.565 2457.946 −44.271 

3000 1041.982 2377.449 1567.741 2429.124 483.750 2526.039 −43.981 

3100 1044.298 2411.654 1594.415 2533.439 483.602 2594.051 −43.709 

3200 1046.417 2444.843 1620.475 2637.977 483.163 2662.149 −43.454 

3300 1048.361 2477.073 1645.947 2742.717 482.416 2730.306 −43.216 

3400 1050.147 2508.397 1670.855 2847.644 481.330 2798.400 −42.991 

3500 1051.792 2538.862 1695.221 2952.742 479.912 2866.513 −42.779 

3600 1053.311 2568.513 1719.070 3057.998 478.184 2934.762 −42.581 

3700 1054.716 2597.393 1742.420 3163.400 476.115 3003.080 −42.395 

3800 1056.017 2625.537 1765.291 3268.938 473.676 3071.396 −42.218 

3900 1057.225 2652.984 1787.702 3374.600 470.911 3139.729 −42.051 

4000 1058.348 2679.765 1809.670 3480.380 467.802 3208.279 −41.895 

4100 1059.394 2705.911 1831.212 3586.267 464.314 3276.836 −41.747 

4200 1060.370 2731.452 1852.343 3692.256 460.475 3345.473 −41.606 

4300 1061.281 2756.414 1873.079 3798.339 456.270 3414.113 −41.472 

4400 1062.134 2780.822 1893.433 3904.510 451.709 3482.949 −41.347 

4500 1062.932 2804.700 1913.419 4010.764 446.807 3551.951 −41.229 

4600 1063.681 2828.070 1933.050 4117.095 441.510 3621.074 −41.118 

4700 1064.385 2850.954 1952.337 4223.499 435.834 3690.199 −41.011 

4800 1065.047 2873.370 1971.292 4329.971 429.825 3759.558 −40.911 

4900 1065.670 2895.337 1989.927 4436.507 423.410 3828.906 −40.816 

5000 1066.257 2916.872 2008.251 4543.104 416.682 3898.582 −40.727 

697
 
3.341. Dibenzo[h,rst]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 192-47-2 

Point Group: C2v 

Length: 15.90 Å 

Width: 11.66 Å 

Breadth: 3.891 Å 

L/B Ratio: 1.363 

Cartesian coordinates:

C 4.9583 -2.6129 0.0000 C -2.8100 1.0365 0.0000 H 5.4902 0.7566 0.0000

C 5.6515 -1.3864 0.0000 C -0.7150 -0.1924 0.0000 H 3.0322 -3.5837 0.0000

C 4.9585 -0.2017 0.0000 C -1.4145 -1.4068 0.0000 H 3.3775 1.9709 0.0000

C 3.5859 -2.6324 0.0000 C -0.6874 -2.6297 0.0000 H 2.4951 3.5196 0.0000

C 2.8470 -1.4248 0.0000 C 0.6749 -2.6329 0.0000 H 1.2588 5.6764 0.0000

C 3.5419 -0.2022 0.0000 C 1.4078 -1.4135 0.0000 H -1.2318 5.6823 0.0000

C 2.8149 1.0232 0.0000 C 0.7141 -0.1958 0.0000 H -2.4783 3.5314 0.0000

C 1.4452 1.0423 0.0000 C -2.8537 -1.4113 0.0000 H -3.3681 1.9869 0.0000

C -0.6970 2.3078 0.0000 C -3.5428 -0.1854 0.0000 H -1.2573 -3.5716 0.0000

C 0.7079 2.3045 0.0000 C -4.9594 -0.1781 0.0000 H 1.2404 -3.5775 0.0000

C 1.3942 3.5274 0.0000 C -5.6580 -1.3595 0.0000 H -5.4865 0.7827 0.0000

C 0.7079 4.7303 0.0000 C -4.9707 -2.5893 0.0000 H -6.7529 -1.3569 0.0000

C -0.6855 4.7336 0.0000 C -3.5984 -2.6154 0.0000 H -5.5420 -3.5234 0.0000

C -1.3775 3.5339 0.0000 H 5.5251 -3.5497 0.0000 H -3.0492 -3.5693 0.0000

C -1.4402 1.0491 0.0000 H 6.7464 -1.3890 0.0000

698
 
Table 3.341: Table of 

Dibenzo[h,rst]pentaphene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

114.555 

224.641 

288.769 

S ◦

0.0 

353.216 

464.558 

521.518 

− G◦−H◦(298 K) 

T

∞

802.545 

605.766 

583.194 

H◦(T) − H◦(Tr) 

−52.017 

−44.933 

−28.242 

−15.419 

Δf H◦

444.939 

471.498 

457.510 

450.876 

Δf G◦

444.939 

519.424 

572.916 

602.535 

log Kf

∞

−271.314 

−149.627 

−125.890 

298.15 351.573 577.759 577.759 0.000 444.939 632.297 −110.774 

300 

350 

400 

450 

500 

353.962 

416.883 

475.393 

528.497 

576.027 

579.941 

639.276 

698.819 

757.933 

816.124 

577.766 

582.308 

593.152 

608.183 

626.077 

0.653 

19.939 

42.267 

67.387 

95.023 

444.720 

439.226 

434.442 

430.291 

426.686 

633.458 

665.361 

697.991 

731.189 

764.841 

−110.293 

−99.298 

−91.146 

−84.872 

−79.901 

600 

700 

800 

900 

1000 

655.813 

718.943 

769.573 

810.824 

844.892 

928.486 

1034.506 

1133.932 

1227.037 

1314.284 

667.198 

712.176 

758.749 

805.665 

852.211 

156.773 

225.631 

300.146 

379.234 

462.072 

420.820 

416.530 

413.634 

411.949 

411.312 

833.053 

902.124 

971.697 

1041.553 

1111.552 

−72.522 

−67.316 

−63.444 

−60.449 

−58.060 

1100 

1200 

1300 

1400 

1500 

873.334 

897.286 

917.604 

934.949 

949.842 

1396.184 

1473.230 

1545.876 

1614.529 

1679.554 

897.979 

942.739 

986.367 

1028.806 

1070.041 

548.025 

636.590 

727.362 

820.012 

914.270 

411.521 

412.433 

413.865 

415.683 

417.805 

1181.582 

1251.542 

1321.416 

1391.168 

1460.782 

−56.107 

−54.477 

−53.094 

−51.904 

−50.868 

1600 

1700 

1800 

1900 

2000 

962.699 

973.854 

983.580 

992.100 

999.595 

1741.276 

1799.982 

1855.927 

1909.340 

1960.423 

1110.081 

1148.951 

1186.685 

1223.325 

1258.912 

1009.912 

1106.753 

1204.636 

1303.429 

1403.021 

420.100 

422.492 

424.907 

427.312 

429.653 

1530.237 

1599.521 

1668.729 

1737.749 

1806.671 

−49.956 

−49.146 

−48.424 

−47.773 

−47.184 

2100 

2200 

2300 

2400 

2500 

1006.217 

1012.092 

1017.323 

1021.999 

1026.192 

2009.357 

2056.304 

2101.411 

2144.809 

2186.615 

1293.491 

1327.104 

1359.796 

1391.606 

1422.575 

1503.319 

1604.240 

1705.716 

1807.686 

1910.099 

431.850 

433.903 

435.807 

437.489 

438.963 

1875.464 

1944.159 

2012.762 

2081.238 

2149.765 

−46.649 

−46.159 

−45.710 

−45.296 

−44.916 

2600 

2700 

2800 

2900 

3000 

1029.965 

1033.370 

1036.454 

1039.253 

1041.802 

2226.938 

2265.874 

2303.512 

2339.932 

2375.208 

1452.742 

1482.141 

1510.807 

1538.773 

1566.069 

2012.910 

2116.080 

2219.574 

2323.361 

2427.416 

440.190 

441.175 

441.893 

442.312 

442.479 

2218.117 

2286.501 

2354.875 

2423.175 

2491.491 

−44.562 

−44.234 

−43.930 

−43.645 

−43.380 

3100 

3200 

3300 

3400 

3500 

1044.128 

1046.257 

1048.209 

1050.003 

1051.656 

2409.407 

2442.591 

2474.816 

2506.135 

2536.597 

1592.725 

1618.767 

1644.222 

1669.114 

1693.466 

2531.714 

2636.235 

2740.960 

2845.872 

2950.956 

442.313 

441.858 

441.095 

439.995 

438.563 

2559.728 

2628.051 

2696.433 

2764.754 

2833.093 

−43.130 

−42.898 

−42.680 

−42.474 

−42.281 

3600 

3700 

3800 

3900 

4000 

1053.182 

1054.593 

1055.900 

1057.113 

1058.242 

2566.244 

2595.120 

2623.262 

2650.705 

2677.483 

1717.300 

1740.637 

1763.495 

1785.893 

1807.850 

3056.198 

3161.588 

3267.114 

3372.765 

3478.533 

436.822 

434.739 

432.289 

429.512 

426.393 

2901.568 

2970.113 

3038.657 

3107.217 

3175.996 

−42.100 

−41.930 

−41.768 

−41.616 

−41.473 

4100 

4200 

4300 

4400 

4500 

1059.292 

1060.273 

1061.188 

1062.045 

1062.847 

2703.627 

2729.165 

2754.125 

2778.531 

2802.407 

1829.380 

1850.501 

1871.226 

1891.571 

1911.547 

3584.411 

3690.390 

3796.463 

3902.625 

4008.870 

422.894 

419.045 

414.830 

410.260 

405.349 

3244.780 

3313.646 

3382.515 

3451.580 

3520.811 

−41.338 

−41.210 

−41.089 

−40.975 

−40.868 

4600 

4700 

4800 

4900 

5000 

1063.600 

1064.307 

1064.971 

1065.597 

1066.187 

2825.776 

2848.657 

2871.072 

2893.037 

2914.571 

1931.169 

1950.447 

1969.394 

1988.021 

2006.337 

4115.193 

4221.589 

4328.053 

4434.582 

4541.171 

400.044 

394.360 

388.344 

381.921 

375.186 

3590.164 

3659.518 

3729.107 

3798.685 

3868.591 

−40.767 

−40.670 

−40.580 

−40.494 

−40.414 

699
 
3.342. Dibenzo[a,j]perylene
 

Other names: p-meso-Benzodianthrene 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 191-87-7 

Point Group: S 2 

Length: 16.03 Å 

Width: 11.64 Å 

Breadth: 4.712 Å 

L/B Ratio: 1.377 

Cartesian coordinates:

C 4.8843 1.6598 -0.4060 C -1.2355 3.5531 0.0236 H 5.7179 -1.5134 0.5178

C 5.6964 0.5581 -0.0224 C 0.0717 3.7244 0.3512 H 2.9273 2.4124 -0.7420

C 5.1134 -0.6375 0.2557 C 0.9379 2.6055 0.4212 H 3.7725 -2.9310 0.4725

C 3.5275 1.5534 -0.4121 C -1.7577 2.2310 -0.1311 H 1.9124 -4.4053 0.0714

C 2.8564 0.3433 -0.0361 C -0.8967 1.1002 -0.0539 H -0.4791 -4.7169 -0.5742

C 3.6890 -0.7881 0.1946 C -1.4469 -0.1992 -0.0573 H -1.9777 -2.7976 -0.7331

C 3.1280 -2.0589 0.3049 C -3.1311 2.0585 -0.2981 H -1.9149 4.4062 -0.0824

C 1.7559 -2.2303 0.1273 C -3.6909 0.7876 -0.1834 H 0.4798 4.7210 0.5493

C 1.2338 -3.5516 -0.0351 C -2.8558 -0.3436 0.0393 H 1.9784 2.8022 0.7139

C -0.0716 -3.7212 -0.3706 C -3.5231 -1.5564 0.4127 H -3.7771 2.9302 -0.4622

C -0.9375 -2.6018 -0.4390 C -4.8799 -1.6642 0.4150 H -2.9211 -2.4182 0.7320

C 1.4468 0.2005 0.0528 C -5.6956 -0.5611 0.0431 H -5.3633 -2.6005 0.7132

C 0.8961 -1.0988 0.0478 C -5.1155 0.6360 -0.2346 H -6.7822 -0.6877 0.0075

C -0.5188 -1.3293 -0.1290 H 5.3705 2.5936 -0.7076 H -5.7226 1.5124 -0.4890

C 0.5188 1.3313 0.1186 H 6.7828 0.6843 0.0209

700
 
Table 3.342: Table of thermodynamic data as a function of temperature for Dibenzo[a,j]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.609 562.932 562.932 ∞

100 111.010 344.977 793.757 −44.878 589.546 638.296 −333.405 

200 224.683 455.051 596.794 −28.349 575.396 692.704 −180.912 

250 289.937 512.149 574.125 −15.494 568.794 722.795 −151.017 

298.15 353.472 568.663 568.663 0.000 562.932 753.002 −131.920 

300 355.883 570.856 568.669 0.656 562.717 754.180 −131.312 

350 419.268 630.525 573.237 20.051 557.331 786.529 −117.381 

400 478.025 690.405 584.142 42.505 552.674 819.588 −107.025 

450 531.222 749.836 599.257 67.760 548.657 853.199 −99.035 

500 578.740 808.314 617.249 95.532 545.189 887.248 −92.688 

600 658.333 921.156 658.580 157.545 539.586 956.216 −83.244 

700 721.184 1027.544 703.770 226.642 535.534 1026.002 −76.560 

800 771.530 1127.251 750.542 301.367 532.847 1096.256 −71.577 

900 812.523 1220.570 797.640 380.637 531.345 1166.769 −67.716 

1000 846.368 1307.985 844.351 463.634 530.866 1237.405 −64.634 

1100 874.620 1390.017 890.267 549.725 531.213 1308.059 −62.113 

1200 898.412 1467.168 935.160 638.409 532.246 1378.630 −60.009 

1300 918.595 1539.898 978.908 729.287 533.783 1449.106 −58.225 

1400 935.826 1608.620 1021.456 822.030 535.695 1519.452 −56.690 

1500 950.623 1673.703 1062.789 916.371 537.900 1589.654 −55.356 

1600 963.397 1735.472 1102.917 1012.088 540.268 1659.692 −54.182 

1700 974.482 1794.218 1141.868 1108.994 542.727 1729.554 −53.142 

1800 984.147 1850.198 1179.677 1206.937 545.201 1799.337 −52.214 

1900 992.614 1903.640 1216.385 1305.784 547.660 1868.929 −51.379 

2000 1000.063 1954.747 1252.035 1405.425 550.050 1938.419 −50.625 

2100 1006.645 2003.703 1286.671 1505.767 552.292 2007.778 −49.940 

2200 1012.485 2050.670 1320.338 1606.730 554.386 2077.037 −49.314 

2300 1017.684 2095.793 1353.079 1708.243 556.328 2146.204 −48.741 

2400 1022.332 2139.206 1384.936 1810.248 558.045 2215.241 −48.212 

2500 1026.500 2181.025 1415.948 1912.694 559.550 2284.327 −47.727 

2600 1030.251 2221.360 1446.154 2015.534 560.807 2353.237 −47.276 

2700 1033.637 2260.306 1475.591 2118.732 561.820 2422.179 −46.859 

2800 1036.703 2297.954 1504.292 2222.251 562.564 2491.109 −46.471 

2900 1039.486 2334.382 1532.292 2326.063 563.007 2559.964 −46.109 

3000 1042.020 2369.666 1559.619 2430.140 563.196 2628.835 −45.771 

3100 1044.333 2403.872 1586.304 2534.459 563.052 2697.626 −45.454 

3200 1046.449 2437.062 1612.374 2639.000 562.616 2766.502 −45.158 

3300 1048.390 2469.293 1637.856 2743.743 561.872 2835.437 −44.880 

3400 1050.174 2500.617 1662.772 2848.673 560.789 2904.310 −44.618 

3500 1051.818 2531.083 1687.148 2953.774 559.374 2973.200 −44.372 

3600 1053.335 2560.735 1711.004 3059.032 557.649 3042.226 −44.141 

3700 1054.738 2589.615 1734.362 3164.437 555.581 3111.322 −43.923 

3800 1056.038 2617.761 1757.241 3269.976 553.145 3180.417 −43.717 

3900 1057.244 2645.208 1779.659 3375.641 550.382 3249.527 −43.522 

4000 1058.366 2671.989 1801.633 3481.422 547.275 3318.855 −43.339 

4100 1059.411 2698.136 1823.182 3587.312 543.788 3388.189 −43.165 

4200 1060.386 2723.677 1844.319 3693.302 539.951 3457.603 −43.001 

4300 1061.296 2748.639 1865.061 3799.387 535.747 3527.021 −42.844 

4400 1062.148 2773.048 1885.420 3905.560 531.188 3596.635 −42.697 

4500 1062.946 2796.926 1905.412 4011.815 526.287 3666.414 −42.558 

4600 1063.694 2820.297 1925.047 4118.147 520.991 3736.314 −42.426 

4700 1064.397 2843.180 1944.340 4224.552 515.316 3806.217 −42.300 

4800 1065.059 2865.597 1963.300 4331.025 509.310 3876.353 −42.182 

4900 1065.681 2887.564 1981.939 4437.562 502.895 3946.478 −42.069 

5000 1066.268 2909.099 2000.267 4544.160 496.169 4016.931 −41.964 

701
 
3.343. Naphtho[2,1,8-fgh]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 19301-88-3 

Point Group: Cs 

Length: 15.90 Å 

Width: 11.65 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.365 

Cartesian coordinates:

C 5.4593 -2.4391 0.0000 C -0.9361 4.2652 0.0000 H 5.6703 0.9729 0.0000

C 6.0322 -1.1435 0.0000 C -1.2724 0.5295 0.0000 H 3.6503 -3.5956 0.0000

C 5.2353 -0.0327 0.0000 C -0.6810 1.8368 0.0000 H 3.4145 1.9683 0.0000

C 4.1014 -2.5970 0.0000 C -1.5102 2.9759 0.0000 H 1.3976 -2.5979 0.0000

C 3.2482 -1.4579 0.0000 C -2.9315 2.8118 0.0000 H -0.3800 -2.7820 0.0000

C 3.8186 -0.1682 0.0000 C -3.4824 1.5714 0.0000 H 2.3561 3.4103 0.0000

C 2.9680 0.9607 0.0000 C -2.6640 0.3977 0.0000 H 0.8829 5.4082 0.0000

C 1.8407 -1.5888 0.0000 C -2.4295 -2.0430 0.0000 H -1.5912 5.1437 0.0000

C 1.0161 -0.4813 0.0000 C -3.2621 -0.9084 0.0000 H -3.5618 3.7084 0.0000

C 1.5942 0.8239 0.0000 C -4.6676 -1.0908 0.0000 H -4.5747 1.4337 0.0000

C -0.4384 -0.6375 0.0000 C -5.2097 -2.3503 0.0000 H -5.3098 -0.1968 0.0000

C -1.0162 -1.8820 0.0000 C -4.3726 -3.4853 0.0000 H -6.2962 -2.4860 0.0000

C 0.7295 2.0020 0.0000 C -3.0094 -3.3373 0.0000 H -4.8234 -4.4831 0.0000

C 1.2627 3.2817 0.0000 H 6.1212 -3.3113 0.0000 H -2.3518 -4.2139 0.0000

C 0.4320 4.4104 0.0000 H 7.1228 -1.0462 0.0000

702
 
Table 3.343: Table of thermodynamic data as a function of temperature for Naphtho[2,1,8­

fgh]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.148 445.534 445.534 ∞

100 114.446 366.000 815.349 −44.935 472.091 518.738 −270.956 

200 224.665 477.265 618.534 −28.254 458.092 570.958 −149.116 

250 288.911 534.244 595.951 −15.427 451.463 599.940 −125.348 

298.15 351.743 590.514 590.514 0.000 445.534 629.089 −110.211 

300 354.131 592.697 590.521 0.653 445.315 630.226 −109.730 

350 417.023 652.056 595.065 19.947 439.829 661.491 −98.720 

400 475.484 711.615 605.913 42.281 435.051 693.482 −90.558 

450 528.541 770.737 620.948 67.405 430.903 726.039 −84.275 

500 576.034 828.930 638.846 95.042 427.300 759.051 −79.296 

600 655.782 941.290 679.973 156.790 421.432 825.982 −71.907 

700 718.911 1047.305 724.955 225.645 417.139 893.774 −66.693 

800 769.555 1146.727 771.530 300.158 414.240 962.067 −62.815 

900 810.825 1239.831 818.448 379.244 412.555 1030.643 −59.816 

1000 844.911 1327.079 864.995 462.084 411.918 1099.363 −57.424 

1100 873.368 1408.982 910.764 548.040 412.130 1168.113 −55.468 

1200 897.332 1486.032 955.525 636.608 413.046 1236.794 −53.835 

1300 917.657 1558.681 999.154 727.385 414.483 1305.387 −52.450 

1400 935.007 1627.338 1041.595 820.041 416.307 1373.859 −51.258 

1500 949.903 1692.368 1082.831 914.305 418.435 1442.191 −50.221 

1600 962.760 1754.094 1122.873 1009.953 420.735 1510.365 −49.307 

1700 973.915 1812.803 1161.744 1106.800 423.134 1578.367 −48.496 

1800 983.640 1868.752 1199.481 1204.689 425.555 1646.293 −47.773 

1900 992.158 1922.168 1236.122 1303.488 427.966 1714.030 −47.121 

2000 999.652 1973.254 1271.711 1403.086 430.312 1781.669 −46.531 

2100 1006.272 2022.190 1306.291 1503.389 432.515 1849.179 −45.995 

2200 1012.144 2069.140 1339.906 1604.316 434.574 1916.590 −45.505 

2300 1017.373 2114.249 1372.599 1705.797 436.483 1983.910 −45.055 

2400 1022.047 2157.649 1404.411 1807.772 438.170 2051.102 −44.640 

2500 1026.237 2199.457 1435.382 1910.190 439.648 2118.344 −44.259 

2600 1030.008 2239.782 1465.549 2013.005 440.879 2185.412 −43.905 

2700 1033.412 2278.720 1494.950 2116.179 441.869 2252.512 −43.577 

2800 1036.493 2316.359 1523.617 2219.677 442.591 2319.602 −43.272 

2900 1039.291 2352.781 1551.585 2323.468 443.014 2386.616 −42.987 

3000 1041.838 2388.058 1578.882 2427.527 443.185 2453.648 −42.721 

3100 1044.162 2422.258 1605.539 2531.829 443.023 2520.599 −42.471 

3200 1046.289 2455.443 1631.583 2636.353 442.571 2587.637 −42.238 

3300 1048.240 2487.669 1657.039 2741.080 441.811 2654.734 −42.020 

3400 1050.033 2518.989 1681.932 2845.995 440.713 2721.769 −41.814 

3500 1051.684 2549.451 1706.285 2951.082 439.284 2788.823 −41.620 

3600 1053.209 2579.100 1730.120 3056.328 437.546 2856.013 −41.439 

3700 1054.619 2607.976 1753.457 3161.720 435.466 2923.272 −41.268 

3800 1055.925 2636.118 1776.316 3267.248 433.018 2990.531 −41.107 

3900 1057.137 2663.562 1798.716 3372.902 430.244 3057.805 −40.954 

4000 1058.265 2690.341 1820.673 3478.673 427.127 3125.298 −40.811 

4100 1059.314 2716.486 1842.205 3584.552 423.631 3192.797 −40.676 

4200 1060.294 2742.024 1863.326 3690.533 419.783 3260.376 −40.548 

4300 1061.208 2766.984 1884.052 3796.609 415.571 3327.959 −40.426 

4400 1062.064 2791.391 1904.397 3902.773 411.003 3395.739 −40.312 

4500 1062.866 2815.268 1924.374 4009.020 406.094 3463.683 −40.205 

4600 1063.618 2838.637 1943.997 4115.345 400.791 3531.750 −40.103 

4700 1064.324 2861.519 1963.276 4221.742 395.108 3599.819 −40.007 

4800 1064.988 2883.933 1982.223 4328.208 389.094 3668.121 −39.916 

4900 1065.613 2905.899 2000.851 4434.738 382.672 3736.413 −39.830 

5000 1066.203 2927.433 2019.168 4541.329 375.939 3805.032 −39.750 

703
 
3.344. Naphtho[1,2-b]perylene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-41-8 

Point Group: Cs 

Length: 15.91 Å 

Width: 11.65 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.365 

Cartesian coordinates:

C 4.8038 -2.5408 0.0000 C -0.4237 -0.3860 0.0000 H 6.6031 0.3569 0.0000

C 5.9189 -1.6807 0.0000 C -0.6170 1.0368 0.0000 H 2.6520 -2.6865 0.0000

C 5.7406 -0.3192 0.0000 C -1.9240 1.5974 0.0000 H 5.1225 2.2977 0.0000

C 3.5315 -2.0247 0.0000 C -3.0905 0.7154 0.0000 H 2.8305 3.2610 0.0000

C 3.3200 -0.6252 0.0000 C -4.3730 1.2245 0.0000 H 0.9997 -1.9953 0.0000

C 4.4366 0.2306 0.0000 C -5.4931 0.3699 0.0000 H 1.1906 3.9468 0.0000

C 4.2405 1.6471 0.0000 C -5.3275 -0.9894 0.0000 H -1.1075 4.9047 0.0000

C 2.9875 2.1715 0.0000 C -1.5898 -1.2680 0.0000 H -3.0912 3.4032 0.0000

C 1.9947 -0.0578 0.0000 C -2.8974 -0.6978 0.0000 H -4.5222 2.3154 0.0000

C 1.8323 1.3286 0.0000 C -4.0228 -1.5496 0.0000 H -6.4963 0.8086 0.0000

C 0.8462 -0.8988 0.0000 C -3.8380 -2.9578 0.0000 H -6.1934 -1.6610 0.0000

C 0.5054 1.8896 0.0000 C -2.5752 -3.4866 0.0000 H -4.7198 -3.6085 0.0000

C 0.3073 3.2903 0.0000 C -1.4482 -2.6406 0.0000 H -2.4253 -4.5713 0.0000

C -0.9599 3.8198 0.0000 H 4.9613 -3.6242 0.0000 H -0.4387 -3.0801 0.0000

C -2.0778 2.9730 0.0000 H 6.9267 -2.1085 0.0000

704
 
Table 3.344: Table of thermodynamic data as a function of temperature for Naphtho[1,2-b]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.253 461.280 461.280 ∞

100 114.976 365.358 815.760 −45.040 487.732 534.443 −279.159 

200 225.194 476.967 618.514 −28.309 473.783 586.708 −153.229 

250 289.478 534.069 595.888 −15.455 467.181 615.702 −128.641 

298.15 352.341 590.441 590.441 0.000 461.280 644.857 −112.974 

300 354.730 592.628 590.448 0.654 461.062 645.994 −112.475 

350 417.648 652.081 595.000 19.979 455.607 677.260 −101.073 

400 476.122 711.724 605.864 42.344 450.860 709.247 −92.616 

450 529.176 770.922 620.922 67.500 446.744 741.798 −86.104 

500 576.650 829.181 638.844 95.169 443.173 774.798 −80.941 

600 656.326 941.647 680.022 156.975 437.363 841.699 −73.275 

700 719.360 1047.739 725.054 225.879 433.120 909.451 −67.863 

800 769.909 1147.215 771.675 300.432 430.260 977.698 −63.836 

900 811.095 1240.355 818.633 379.550 428.606 1046.223 −60.720 

1000 845.111 1327.628 865.215 462.413 427.993 1114.889 −58.235 

1100 873.513 1409.548 911.015 548.386 428.222 1183.583 −56.203 

1200 897.433 1486.608 955.803 636.967 429.151 1252.207 −54.506 

1300 917.726 1559.264 999.455 727.752 430.596 1320.742 −53.067 

1400 935.051 1627.926 1041.916 820.413 432.425 1389.155 −51.829 

1500 949.927 1692.957 1083.171 914.680 434.557 1457.428 −50.751 

1600 962.771 1754.684 1123.228 1010.331 436.859 1525.543 −49.803 

1700 973.916 1813.394 1162.113 1107.178 439.258 1593.486 −48.961 

1800 983.634 1869.343 1199.862 1205.066 441.679 1661.353 −48.210 

1900 992.146 1922.758 1236.514 1303.865 444.089 1729.031 −47.533 

2000 999.636 1973.843 1272.112 1403.461 446.434 1796.611 −46.922 

2100 1006.253 2022.779 1306.702 1503.763 448.635 1864.062 −46.365 

2200 1012.124 2069.728 1340.325 1604.687 450.691 1931.414 −45.857 

2300 1017.351 2114.836 1373.025 1706.166 452.598 1998.676 −45.390 

2400 1022.024 2158.235 1404.844 1808.139 454.283 2065.809 −44.960 

2500 1026.214 2200.042 1435.821 1910.555 455.759 2132.993 −44.566 

2600 1029.985 2240.366 1465.994 2013.368 456.988 2200.002 −44.198 

2700 1033.389 2279.303 1495.399 2116.539 457.976 2267.043 −43.858 

2800 1036.471 2316.941 1524.072 2220.035 458.695 2334.075 −43.542 

2900 1039.269 2353.362 1552.044 2323.824 459.116 2401.031 −43.246 

3000 1041.816 2388.639 1579.345 2427.880 459.285 2468.005 −42.971 

3100 1044.141 2422.838 1606.006 2532.180 459.120 2534.898 −42.712 

3200 1046.269 2456.022 1632.053 2636.702 458.666 2601.878 −42.470 

3300 1048.220 2488.248 1657.512 2741.428 457.904 2668.917 −42.245 

3400 1050.014 2519.567 1682.408 2846.341 456.805 2735.895 −42.031 

3500 1051.666 2550.029 1706.764 2951.426 455.374 2802.891 −41.830 

3600 1053.191 2579.677 1730.602 3056.670 453.634 2870.022 −41.642 

3700 1054.601 2608.553 1753.942 3162.060 451.552 2937.224 −41.465 

3800 1055.908 2636.695 1776.804 3267.586 449.103 3004.425 −41.298 

3900 1057.121 2664.138 1799.205 3373.239 446.327 3071.642 −41.139 

4000 1058.249 2690.917 1821.165 3479.008 443.208 3139.077 −40.991 

4100 1059.299 2717.061 1842.698 3584.886 439.710 3206.518 −40.851 

4200 1060.279 2742.599 1863.822 3690.865 435.861 3274.040 −40.718 

4300 1061.194 2767.559 1884.550 3796.939 431.648 3341.566 −40.591 

4400 1062.050 2791.965 1904.896 3903.102 427.078 3409.288 −40.473 

4500 1062.852 2815.841 1924.875 4009.348 422.168 3477.175 −40.361 

4600 1063.605 2839.210 1944.499 4115.671 416.863 3545.185 −40.256 

4700 1064.311 2862.092 1963.780 4222.067 411.179 3613.196 −40.155 

4800 1064.976 2884.506 1982.729 4328.532 405.164 3681.441 −40.061 

4900 1065.602 2906.472 2001.357 4435.061 398.741 3749.676 −39.971 

5000 1066.192 2928.006 2019.676 4541.651 392.007 3818.238 −39.888 

705
 
3.345. Naphtho[1,2,3,4-rst]pentaphene
 

Other names: homeo-Cerodianthrene 

Tribenzo[a,i,l]pyrene 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 191-20-8 

Point Group: C2 

Length: 16.01 Å 

Width: 11.66 Å 

Breadth: 4.765 Å 

L/B Ratio: 1.374 

Cartesian coordinates:

C 5.0765 1.1976 -0.3559 C 0.7231 -0.9594 0.0487 H 5.4288 -2.1093 0.3610

C 5.7150 -0.0270 -0.0686 C 0.6908 1.4779 0.1332 H 3.2482 2.2574 -0.5836

C 4.9559 -1.1388 0.1713 C -0.6973 1.4748 -0.1327 H 3.3021 -3.2075 0.3877

C 3.7106 1.2942 -0.3293 C -1.3048 2.7093 -0.4555 H 1.2431 -4.3930 0.1482

C 2.8837 0.1820 -0.0081 C -0.6532 3.9073 -0.2728 H -1.2238 -4.3991 -0.1220

C 3.5365 -1.0599 0.1611 C 0.6367 3.9103 0.2718 H -3.2864 -3.2237 -0.3807

C 2.7794 -2.2514 0.2570 C 1.2934 2.7151 0.4550 H -2.3247 2.7196 -0.8633

C 1.4130 -2.2132 0.1305 C -2.8847 0.1689 0.0061 H -1.1431 4.8523 -0.5284

C 0.6751 -3.4578 0.0804 C -3.5311 -1.0764 -0.1628 H 1.1224 4.8575 0.5269

C -0.6596 -3.4610 -0.0612 C -4.9502 -1.1618 -0.1788 H 2.3133 2.7296 0.8628

C -1.4028 -2.2200 -0.1202 C -5.7153 -0.0532 0.0562 H -5.4178 -2.1347 -0.3693

C -2.7684 -2.2648 -0.2518 C -5.0835 1.1746 0.3448 H -6.8084 -0.1094 0.0441

C -0.7187 -0.9627 -0.0421 C -3.7180 1.2774 0.3233 H -5.6986 2.0457 0.5941

C -1.4467 0.2325 -0.0753 H 5.6867 2.0713 -0.6081 H -3.2611 2.2430 0.5787

C 1.4457 0.2390 0.0770 H 6.8083 -0.0785 -0.0613

706
 
Table 3.345: Table of thermodynamic data as a function of temperature for Naphtho[1,2,3,4­

rst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.586 515.093 515.093 ∞

100 111.374 344.945 793.238 −44.829 541.756 590.509 −308.444 

200 224.365 455.053 596.548 −28.299 527.606 644.914 −168.431 

250 289.415 512.056 573.919 −15.466 520.983 675.007 −141.032 

298.15 352.839 568.467 568.467 0.000 515.093 705.221 −123.549 

300 355.247 570.657 568.474 0.655 514.876 706.400 −122.993 

350 418.577 630.223 573.033 20.016 509.458 738.761 −110.252 

400 477.316 690.009 583.920 42.436 504.765 771.838 −100.790 

450 530.520 749.357 599.012 67.655 500.713 805.470 −93.495 

500 578.060 807.762 616.976 95.393 497.210 839.545 −87.705 

600 657.718 920.485 658.251 157.341 491.542 908.575 −79.097 

700 720.645 1026.784 703.385 226.379 487.433 978.432 −73.010 

800 771.063 1126.424 750.106 301.054 484.696 1048.766 −68.476 

900 812.119 1219.692 797.157 380.281 483.150 1119.364 −64.965 

1000 846.019 1307.067 843.827 463.240 482.634 1190.091 −62.163 

1100 874.317 1389.068 889.705 549.298 482.948 1260.837 −59.871 

1200 898.148 1466.194 934.565 637.955 483.952 1331.505 −57.958 

1300 918.364 1538.904 978.283 728.808 485.465 1402.079 −56.335 

1400 935.622 1607.610 1020.804 821.529 487.355 1472.526 −54.939 

1500 950.441 1672.680 1062.112 915.851 489.540 1542.829 −53.725 

1600 963.235 1734.438 1102.219 1011.550 491.891 1612.970 −52.657 

1700 974.336 1793.175 1141.150 1108.442 494.335 1682.936 −51.709 

1800 984.016 1849.146 1178.941 1206.370 496.795 1752.824 −50.865 

1900 992.495 1902.582 1215.632 1305.205 499.242 1822.521 −50.104 

2000 999.955 1953.684 1251.266 1404.835 501.621 1892.117 −49.416 

2100 1006.547 2002.634 1285.888 1505.167 503.852 1961.583 −48.791 

2200 1012.394 2049.597 1319.542 1606.120 505.937 2030.949 −48.220 

2300 1017.602 2094.716 1352.271 1707.625 507.870 2100.223 −47.697 

2400 1022.256 2138.125 1384.116 1809.622 509.579 2169.368 −47.214 

2500 1026.430 2179.942 1415.118 1912.060 511.077 2238.562 −46.771 

2600 1030.186 2220.274 1445.315 2014.894 512.327 2307.581 −46.359 

2700 1033.576 2259.218 1474.742 2118.085 513.334 2376.631 −45.978 

2800 1036.646 2296.863 1503.435 2221.598 514.072 2445.671 −45.624 

2900 1039.433 2333.290 1531.426 2325.404 514.510 2514.635 −45.293 

3000 1041.970 2368.572 1558.746 2429.477 514.694 2583.615 −44.984 

3100 1044.286 2402.776 1585.424 2533.791 514.544 2652.516 −44.694 

3200 1046.405 2435.965 1611.487 2638.327 514.105 2721.501 −44.423 

3300 1048.349 2468.194 1636.962 2743.066 513.356 2790.546 −44.170 

3400 1050.135 2499.518 1661.873 2847.992 512.269 2859.529 −43.930 

3500 1051.781 2529.982 1686.243 2953.089 510.850 2928.529 −43.705 

3600 1053.300 2559.634 1710.094 3058.344 509.121 2997.666 −43.494 

3700 1054.705 2588.512 1733.446 3163.745 507.050 3066.872 −43.296 

3800 1056.007 2616.657 1756.320 3269.281 504.611 3136.076 −43.107 

3900 1057.215 2644.103 1778.733 3374.943 501.844 3205.297 −42.929 

4000 1058.338 2670.884 1800.703 3480.721 498.735 3274.736 −42.763 

4100 1059.384 2697.030 1822.247 3586.608 495.245 3344.180 −42.604 

4200 1060.360 2722.570 1843.381 3692.596 491.405 3413.705 −42.455 

4300 1061.272 2747.532 1864.118 3798.678 487.199 3483.233 −42.312 

4400 1062.125 2771.940 1884.474 3904.848 482.638 3552.958 −42.178 

4500 1062.924 2795.818 1904.462 4011.101 477.735 3622.848 −42.052 

4600 1063.673 2819.188 1924.094 4117.431 472.437 3692.859 −41.933 

4700 1064.377 2842.071 1943.383 4223.834 466.760 3762.873 −41.819 

4800 1065.039 2864.487 1962.340 4330.305 460.751 3833.120 −41.712 

4900 1065.662 2886.454 1980.976 4436.841 454.334 3903.356 −41.609 

5000 1066.250 2907.989 1999.302 4543.437 447.606 3973.920 −41.514 

707
 
3.346. Benzo[a]naphtho[8,1,2-cde]naphthacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 192-70-1 

Point Group: Cs 

Length: 16.04 Å 

Width: 11.39 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.408 

Cartesian coordinates:

C -6.4906 0.5086 0.0000 C 3.3240 3.2889 0.0000 H -5.3050 -2.7016 0.0000

C -6.4891 -0.9151 0.0000 C 2.0780 1.1881 0.0000 H -5.3102 2.2975 0.0000

C -5.3162 -1.6058 0.0000 C 2.0921 2.5978 0.0000 H -2.8454 -2.6960 0.0000

C -5.3189 1.2017 0.0000 C 0.8547 3.3110 0.0000 H -2.8464 2.3036 0.0000

C -4.0667 0.5088 0.0000 C -0.3278 2.6403 0.0000 H -0.4120 -2.7100 0.0000

C -4.0652 -0.9102 0.0000 C -0.3679 1.2129 0.0000 H 5.4547 0.6365 0.0000

C -2.8468 -1.5989 0.0000 C 0.8260 0.4927 0.0000 H 5.4650 3.1198 0.0000

C -2.8506 1.2018 0.0000 C 3.2939 -0.9811 0.0000 H 3.3228 4.3848 0.0000

C -1.6359 0.5186 0.0000 C 2.0725 -1.6764 0.0000 H 0.8801 4.4067 0.0000

C -1.6379 -0.9032 0.0000 C 2.0859 -3.0789 0.0000 H -1.2867 3.1814 0.0000

C -0.3921 -1.6079 0.0000 C 3.2798 -3.7801 0.0000 H 1.1265 -3.6190 0.0000

C 0.8045 -0.9489 0.0000 C 4.4908 -3.0897 0.0000 H 3.2732 -4.8749 0.0000

C 3.3101 0.4789 0.0000 C 4.4949 -1.7052 0.0000 H 5.4364 -3.6415 0.0000

C 4.5010 1.1863 0.0000 H -7.4515 1.0334 0.0000 H 5.4471 -1.1525 0.0000

C 4.5074 2.5888 0.0000 H -7.4490 -1.4418 0.0000

708
 
Table 3.346: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[8,1,2­

cde]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.854 453.474 453.474 ∞

100 113.251 357.800 806.366 −44.857 480.109 527.576 −275.572 

200 224.355 468.509 609.762 −28.251 466.035 580.652 −151.648 

250 288.900 525.454 587.178 −15.431 459.399 610.073 −127.465 

298.15 351.908 581.738 581.738 0.000 453.474 639.645 −112.061 

300 354.302 583.922 581.745 0.653 453.255 640.799 −111.571 

350 417.294 643.316 586.292 19.958 447.780 672.501 −100.363 

400 475.803 702.914 597.146 42.307 443.017 704.928 −92.052 

450 528.877 762.075 612.191 67.448 438.885 737.920 −85.654 

500 576.369 820.304 630.101 95.102 435.299 771.363 −80.582 

600 656.091 932.723 671.252 156.883 429.464 839.154 −73.053 

700 719.183 1038.783 716.260 225.766 425.200 907.800 −67.739 

800 769.793 1138.239 762.859 300.304 422.326 976.944 −63.787 

900 811.032 1231.369 809.798 379.413 420.663 1046.368 −60.728 

1000 845.092 1318.638 856.366 462.272 420.046 1115.932 −58.289 

1100 873.527 1400.557 902.153 548.245 420.274 1185.526 −56.295 

1200 897.472 1477.619 946.929 636.828 421.206 1255.048 −54.630 

1300 917.782 1550.279 990.573 727.618 422.656 1324.482 −53.217 

1400 935.118 1618.945 1033.027 820.286 424.491 1393.793 −52.002 

1500 950.002 1683.982 1074.275 914.560 426.630 1462.965 −50.944 

1600 962.850 1745.714 1114.328 1010.218 428.940 1531.977 −50.013 

1700 973.996 1804.429 1153.209 1107.074 431.347 1600.817 −49.186 

1800 983.714 1860.382 1190.954 1204.970 433.776 1669.580 −48.449 

1900 992.226 1913.802 1227.604 1303.776 436.194 1738.154 −47.784 

2000 999.713 1964.891 1263.200 1403.381 438.547 1806.629 −47.183 

2100 1006.329 2013.830 1297.788 1503.690 440.756 1874.975 −46.636 

2200 1012.197 2060.783 1331.409 1604.622 442.820 1943.222 −46.137 

2300 1017.422 2105.894 1364.108 1706.108 444.733 2011.378 −45.679 

2400 1022.091 2149.296 1395.926 1808.088 446.425 2079.405 −45.256 

2500 1026.279 2191.106 1426.902 1910.510 447.908 2147.482 −44.868 

2600 1030.047 2231.432 1457.075 2013.330 449.143 2215.385 −44.507 

2700 1033.448 2270.371 1486.480 2116.507 450.137 2283.320 −44.173 

2800 1036.527 2308.012 1515.152 2220.008 450.862 2351.244 −43.862 

2900 1039.322 2344.435 1543.123 2323.803 451.289 2419.094 −43.572 

3000 1041.867 2379.713 1570.425 2427.865 451.462 2486.960 −43.301 

3100 1044.190 2413.914 1597.085 2532.169 451.303 2554.746 −43.046 

3200 1046.316 2447.100 1623.132 2636.696 450.854 2622.618 −42.809 

3300 1048.265 2479.327 1648.592 2741.426 450.096 2690.549 −42.587 

3400 1050.056 2510.648 1673.488 2846.344 449.001 2758.419 −42.377 

3500 1051.707 2541.110 1697.844 2951.433 447.575 2826.307 −42.179 

3600 1053.230 2570.759 1721.681 3056.681 445.838 2894.330 −41.995 

3700 1054.639 2599.636 1745.021 3162.075 443.761 2962.424 −41.821 

3800 1055.944 2627.779 1767.883 3267.605 441.315 3030.516 −41.656 

3900 1057.155 2655.224 1790.285 3373.261 438.542 3098.624 −41.501 

4000 1058.282 2682.003 1812.245 3479.033 435.427 3166.951 −41.355 

4100 1059.331 2708.148 1833.778 3584.915 431.932 3235.284 −41.217 

4200 1060.309 2733.687 1854.902 3690.897 428.087 3303.697 −41.087 

4300 1061.223 2758.647 1875.630 3796.974 423.876 3372.114 −40.962 

4400 1062.078 2783.054 1895.977 3903.140 419.309 3440.727 −40.846 

4500 1062.879 2806.931 1915.956 4009.388 414.402 3509.505 −40.736 

4600 1063.631 2830.300 1935.580 4115.714 409.100 3578.406 −40.633 

4700 1064.336 2853.183 1954.861 4222.113 403.418 3647.308 −40.534 

4800 1065.000 2875.598 1973.810 4328.580 397.405 3716.444 −40.442 

4900 1065.625 2897.564 1992.439 4435.111 390.985 3785.569 −40.354 

5000 1066.214 2919.098 2010.757 4541.704 384.253 3855.022 −40.272 

709
 
3.347. Dibenzo[f,pqr]picene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-42-9 

Point Group: C1 

Length: 15.61 Å 

Width: 11.06 Å 

Breadth: 5.084 Å 

L/B Ratio: 1.411 

Cartesian coordinates:

C -3.7437 -3.2744 -0.3740 C 1.3268 1.6816 -0.3044 H -0.3861 -2.9964 -0.7814

C -4.0392 -1.9620 -0.0672 C 2.3283 2.6937 -0.5402 H -2.1852 -4.6601 -0.9413

C -1.4160 -2.6907 -0.5517 C 3.6445 2.3965 -0.4926 H -5.4794 0.0203 0.5407

C -2.4220 -3.6321 -0.6478 C 4.0895 1.0592 -0.1854 H -6.0920 2.4271 0.6948

C -1.6803 -1.3602 -0.1743 C 5.4469 0.7463 -0.1090 H -4.3499 4.1747 0.3745

C -3.0275 -0.9872 -0.0002 C 5.8540 -0.5478 0.2057 H -1.9936 3.5230 -0.0384

C -2.3921 1.3933 0.0289 C 4.9194 -1.5415 0.4540 H -0.3380 3.0457 -0.3963

C -3.3832 0.4109 0.1718 C 1.7242 0.3466 -0.0457 H 1.9854 3.7110 -0.7616

C -4.7121 0.8000 0.4202 C 3.1249 0.0499 0.0490 H 4.4063 3.1621 -0.6789

C -5.0553 2.1344 0.4998 C 3.5506 -1.2534 0.3806 H 6.1954 1.5245 -0.2965

C -4.0753 3.1161 0.3237 C 2.5512 -2.2465 0.6550 H 6.9228 -0.7799 0.2605

C -2.7648 2.7492 0.0925 C 1.2333 -1.9633 0.5315 H 5.2455 -2.5558 0.7100

C -0.6236 -0.3586 -0.0502 C 0.7546 -0.6669 0.1227 H 2.8843 -3.2399 0.9774

C -0.9969 1.0005 -0.1195 H -4.5379 -4.0261 -0.4219 H 0.4944 -2.7415 0.7674

C -0.0223 1.9962 -0.2839 H -5.0809 -1.6576 0.1171

710
 
Table 3.347: Table of thermodynamic data as a function of temperature for Dibenzo[f,pqr]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.634 464.321 464.321 ∞

100 111.936 355.314 802.654 −44.734 491.079 538.795 −281.432 

200 223.806 465.337 606.448 −28.222 476.911 592.162 −154.654 

250 288.627 522.191 583.882 −15.423 470.254 621.744 −129.904 

298.15 351.833 578.445 578.445 0.000 464.321 651.474 −114.133 

300 354.233 580.628 578.451 0.653 464.102 652.634 −113.631 

350 417.388 640.024 582.998 19.959 458.628 684.501 −102.154 

400 476.023 699.644 593.854 42.316 453.873 717.092 −93.641 

450 529.187 758.836 608.903 67.470 449.755 750.247 −87.085 

500 576.735 817.101 626.819 95.141 446.186 783.851 −81.887 

600 656.495 929.591 667.990 156.961 440.390 851.959 −74.168 

700 719.566 1035.712 713.020 225.884 436.165 920.915 −68.718 

800 770.131 1135.217 759.644 300.458 433.327 990.363 −64.663 

900 811.319 1228.383 806.607 379.599 431.695 1060.087 −61.525 

1000 845.332 1315.680 853.196 462.484 431.105 1129.949 −59.021 

1100 873.725 1397.620 899.003 548.478 431.355 1199.837 −56.974 

1200 897.635 1474.698 943.798 637.080 432.304 1269.653 −55.265 

1300 917.917 1547.370 987.459 727.884 433.769 1339.378 −53.816 

1400 935.230 1616.045 1029.928 820.564 435.617 1408.980 −52.569 

1500 950.095 1681.089 1071.189 914.849 437.766 1478.441 −51.483 

1600 962.928 1742.826 1111.254 1010.515 440.084 1547.742 −50.528 

1700 974.062 1801.545 1150.146 1107.378 442.499 1616.871 −49.679 

1800 983.770 1857.502 1187.902 1205.280 444.933 1685.922 −48.923 

1900 992.273 1910.924 1224.560 1304.092 447.357 1754.784 −48.241 

2000 999.754 1962.016 1260.165 1403.701 449.714 1823.547 −47.625 

2100 1006.364 2010.957 1294.760 1504.014 451.927 1892.180 −47.064 

2200 1012.227 2057.911 1328.389 1604.949 453.994 1960.714 −46.552 

2300 1017.449 2103.024 1361.094 1706.438 455.911 2029.157 −46.083 

2400 1022.115 2146.426 1392.918 1808.420 457.605 2097.471 −45.649 

2500 1026.300 2188.238 1423.900 1910.845 459.090 2165.836 −45.252 

2600 1030.065 2228.564 1454.077 2013.666 460.327 2234.025 −44.881 

2700 1033.465 2267.504 1483.487 2116.846 461.322 2302.246 −44.539 

2800 1036.542 2305.146 1512.164 2220.348 462.049 2370.458 −44.221 

2900 1039.336 2341.569 1540.139 2324.145 462.477 2438.594 −43.923 

3000 1041.879 2376.847 1567.445 2428.207 462.652 2506.746 −43.645 

3100 1044.201 2411.049 1594.109 2532.513 462.494 2574.819 −43.385 

3200 1046.325 2444.235 1620.160 2637.041 462.046 2642.978 −43.141 

3300 1048.274 2476.462 1645.622 2741.772 461.289 2711.195 −42.914 

3400 1050.065 2507.783 1670.521 2846.690 460.195 2779.351 −42.699 

3500 1051.714 2538.246 1694.880 2951.781 458.769 2847.526 −42.496 

3600 1053.237 2567.896 1718.721 3057.029 457.034 2915.836 −42.307 

3700 1054.645 2596.773 1742.063 3162.424 454.957 2984.216 −42.129 

3800 1055.950 2624.916 1764.928 3267.955 452.512 3052.594 −41.960 

3900 1057.161 2652.360 1787.332 3373.611 449.740 3120.989 −41.800 

4000 1058.287 2679.140 1809.294 3479.384 446.625 3189.602 −41.651 

4100 1059.336 2705.285 1830.830 3585.266 443.131 3258.221 −41.509 

4200 1060.314 2730.824 1851.955 3691.249 439.286 3326.921 −41.375 

4300 1061.227 2755.784 1872.685 3797.326 435.075 3395.623 −41.248 

4400 1062.082 2780.191 1893.034 3903.492 430.509 3464.523 −41.128 

4500 1062.883 2804.068 1913.015 4009.741 425.602 3533.588 −41.016 

4600 1063.634 2827.438 1932.641 4116.067 420.300 3602.774 −40.910 

4700 1064.340 2850.320 1951.923 4222.466 414.619 3671.963 −40.808 

4800 1065.003 2872.735 1970.874 4328.934 408.607 3741.385 −40.714 

4900 1065.628 2894.701 1989.504 4435.466 402.187 3810.797 −40.623 

5000 1066.217 2916.236 2007.824 4542.058 395.455 3880.536 −40.539 

711
 
3.348. Benzo[b]naphtho[8,1,2-pqr]chrysene
 

Other names: Phenanthro[4,3,2,1-def]chrysene 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 137593-96-5 

Point Group: C1 

Length: 16.01 Å 

Width: 11.15 Å 

Breadth: 4.969 Å 

L/B Ratio: 1.436 

Cartesian coordinates:

C 5.2947 -2.3632 -0.1139 C -5.3545 0.0137 -0.7586 H 5.1675 1.0393 -0.4435

C 5.7373 -1.0346 -0.2943 C -5.7489 -1.3024 -0.4422 H 3.6092 -3.6585 0.1893

C 4.8375 -0.0017 -0.3053 C -4.8109 -2.2029 -0.0147 H 1.3093 -2.8910 0.3383

C 3.9610 -2.6301 0.0495 C -1.2293 1.2900 0.1911 H -2.7994 -3.8229 0.6618

C 3.0110 -1.5745 0.0388 C -0.3055 3.9637 0.2291 H -0.3914 -3.2279 0.6394

C 3.4503 -0.2485 -0.1378 C -1.6288 3.6764 0.4757 H -3.7732 1.4394 -0.8527

C 1.6265 -1.8452 0.1990 C -2.0833 2.3530 0.4581 H -6.0991 0.7152 -1.1495

C 0.6914 -0.8375 0.1739 C 1.1254 0.5167 0.0130 H -6.7974 -1.5950 -0.5571

C -0.7399 -1.1139 0.2582 C 2.4854 0.8110 -0.1339 H -5.0910 -3.2387 0.2089

C -1.6842 -0.0999 0.1151 C 2.8992 2.1759 -0.2535 H 0.0492 5.0002 0.2050

C -2.4773 -2.7957 0.4564 C 2.0002 3.1874 -0.1619 H -2.3404 4.4837 0.6789

C -1.1590 -2.4591 0.4630 C 0.6090 2.9109 0.0343 H -3.1487 2.1717 0.6562

C -3.4532 -1.8150 0.1301 C 0.1601 1.5738 0.0603 H 3.9714 2.3747 -0.4046

C -3.0606 -0.4765 -0.0927 H 6.0295 -3.1748 -0.1068 H 2.3198 4.2335 -0.2307

C -4.0547 0.4113 -0.5871 H 6.8069 -0.8404 -0.4247

712
 
Table 3.348: Table of thermodynamic data as a function of temperature for Benzo[b]naphtho[8,1,2­

pqr]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.640 469.644 469.644 ∞

100 112.295 353.938 801.660 −44.772 496.364 544.217 −284.264 

200 223.969 464.208 605.340 −28.226 482.230 597.707 −156.102 

250 288.656 521.082 582.772 −15.422 475.578 627.345 −131.074 

298.15 351.800 577.335 577.335 0.000 469.644 657.128 −115.124 

300 354.199 579.518 577.342 0.653 469.425 658.290 −114.616 

350 417.325 638.906 581.888 19.957 463.949 690.213 −103.007 

400 475.945 698.516 592.742 42.310 459.190 722.860 −94.394 

450 529.101 757.699 607.789 67.460 455.068 756.071 −87.761 

500 576.646 815.955 625.702 95.126 451.494 789.733 −82.501 

600 656.404 928.428 666.866 156.937 445.689 857.956 −74.690 

700 719.477 1034.535 711.890 225.851 441.455 927.029 −69.174 

800 770.045 1134.029 758.507 300.417 438.609 996.596 −65.070 

900 811.238 1227.185 805.464 379.549 436.969 1066.439 −61.893 

1000 845.254 1314.473 852.047 462.426 436.370 1136.421 −59.359 

1100 873.652 1396.406 897.849 548.413 436.613 1206.430 −57.287 

1200 897.567 1473.478 942.639 637.007 437.555 1276.367 −55.558 

1300 917.853 1546.145 986.294 727.806 439.014 1346.215 −54.090 

1400 935.171 1614.815 1028.759 820.479 440.855 1415.939 −52.828 

1500 950.040 1679.855 1070.016 914.758 442.998 1485.523 −51.729 

1600 962.877 1741.589 1110.077 1010.419 445.312 1554.948 −50.763 

1700 974.014 1800.305 1148.966 1107.277 447.721 1624.201 −49.905 

1800 983.726 1856.259 1186.718 1205.175 450.151 1693.376 −49.139 

1900 992.232 1909.680 1223.373 1303.982 452.570 1762.362 −48.450 

2000 999.716 1960.769 1258.975 1403.587 454.923 1831.250 −47.826 

2100 1006.328 2009.708 1293.567 1503.896 457.132 1900.008 −47.259 

2200 1012.194 2056.661 1327.194 1604.828 459.196 1968.667 −46.741 

2300 1017.417 2101.772 1359.897 1706.313 461.110 2037.235 −46.266 

2400 1022.085 2145.173 1391.718 1808.293 462.801 2105.674 −45.828 

2500 1026.272 2186.983 1422.698 1910.715 464.283 2174.164 −45.426 

2600 1030.040 2227.309 1452.873 2013.533 465.518 2242.479 −45.051 

2700 1033.440 2266.248 1482.281 2116.710 466.510 2310.826 −44.705 

2800 1036.519 2303.888 1510.956 2220.211 467.235 2379.163 −44.383 

2900 1039.314 2340.311 1538.930 2324.005 467.661 2447.425 −44.082 

3000 1041.859 2375.589 1566.234 2428.065 467.833 2515.703 −43.801 

3100 1044.182 2409.790 1592.896 2532.369 467.673 2583.902 −43.538 

3200 1046.307 2442.975 1618.945 2636.895 467.223 2652.186 −43.292 

3300 1048.256 2475.202 1644.407 2741.625 466.465 2720.530 −43.062 

3400 1050.048 2506.522 1669.304 2846.541 465.369 2788.812 −42.844 

3500 1051.699 2536.985 1693.662 2951.629 463.942 2857.113 −42.639 

3600 1053.222 2566.634 1717.501 3056.877 462.205 2925.549 −42.448 

3700 1054.631 2595.510 1740.843 3162.270 460.126 2994.055 −42.268 

3800 1055.936 2623.653 1763.706 3267.799 457.679 3062.560 −42.097 

3900 1057.148 2651.097 1786.109 3373.454 454.906 3131.081 −41.935 

4000 1058.275 2677.876 1808.070 3479.226 451.790 3199.820 −41.785 

4100 1059.324 2704.021 1829.605 3585.107 448.295 3268.565 −41.641 

4200 1060.303 2729.560 1850.730 3691.088 444.449 3337.391 −41.506 

4300 1061.217 2754.520 1871.459 3797.165 440.237 3406.221 −41.377 

4400 1062.072 2778.927 1891.807 3903.330 435.670 3475.247 −41.256 

4500 1062.873 2802.804 1911.787 4009.578 430.762 3544.438 −41.142 

4600 1063.625 2826.173 1931.412 4115.903 425.459 3613.751 −41.035 

4700 1064.331 2849.055 1950.693 4222.301 419.777 3683.066 −40.932 

4800 1064.995 2871.470 1969.644 4328.768 413.764 3752.614 −40.836 

4900 1065.620 2893.436 1988.273 4435.299 407.343 3822.153 −40.744 

5000 1066.209 2914.970 2006.592 4541.890 400.610 3892.018 −40.659 

713
 
3.349. Tribenzo[a,hi,mn]naphthacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 54961-30-7 

Point Group: Cs 

Length: 16.16 Å 

Width: 11.13 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.451 

Cartesian coordinates:

C 6.3119 -1.0794 0.0000 C -3.3227 -3.2080 0.0000 H 3.1598 -2.4002 0.0000

C 5.9966 0.2615 0.0000 C -2.0090 -3.6375 0.0000 H 5.5554 -3.1076 0.0000

C 3.9716 -1.6566 0.0000 C -0.9632 -2.7134 0.0000 H 5.1309 2.8026 0.0000

C 5.2928 -2.0447 0.0000 C -1.8211 1.4682 0.0000 H 2.7611 3.5428 0.0000

C 3.6264 -0.2894 0.0000 C -2.1456 2.8216 0.0000 H 0.3753 3.0143 0.0000

C 4.6485 0.6758 0.0000 C -3.4777 3.2376 0.0000 H 1.4258 -1.8637 0.0000

C 4.3117 2.0743 0.0000 C -4.5012 2.3088 0.0000 H -4.1435 -3.9340 0.0000

C 3.0203 2.4778 0.0000 C -2.5621 -0.8962 0.0000 H -1.7817 -4.7087 0.0000

C 2.2438 0.1405 0.0000 C -2.8622 0.5098 0.0000 H 0.0814 -3.0610 0.0000

C 1.9483 1.5186 0.0000 C -4.2057 0.9354 0.0000 H -1.3346 3.5661 0.0000

C 0.6101 1.9373 0.0000 C -5.2583 -0.0453 0.0000 H -3.7079 4.3082 0.0000

C 1.1885 -0.7822 0.0000 C -4.9758 -1.3686 0.0000 H -5.5470 2.6361 0.0000

C -0.1380 -0.3682 0.0000 C -3.6144 -1.8338 0.0000 H -6.2950 0.3108 0.0000

C -0.4333 1.0186 0.0000 H 7.3587 -1.4004 0.0000 H -5.7766 -2.1170 0.0000

C -1.2205 -1.3457 0.0000 H 6.7892 1.0185 0.0000

714
 
Table 3.349: Table of thermodynamic 

Tribenzo[a,hi,mn]naphthacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

112.371 

223.411 

287.991 

S ◦

0.0 

358.558 

468.585 

525.324 

− G◦−H◦(298 K) 

T

∞

805.242 

609.389 

586.873 

H◦(T) − H◦(Tr) 

−51.646 

−44.668 

−28.161 

−15.387 

Δf H◦

431.176 

458.000 

443.827 

437.145 

Δf G◦

431.176 

505.391 

558.429 

587.852 

log Kf

∞

−263.984 

−145.844 

−122.822 

298.15 351.001 581.449 581.449 0.000 431.176 617.434 −108.170 

300 

350 

400 

450 

500 

353.394 

416.388 

474.913 

528.019 

575.553 

583.627 

642.881 

702.359 

761.417 

819.557 

581.455 

585.991 

596.821 

611.835 

629.709 

0.652 

19.911 

42.215 

67.312 

94.924 

430.956 

425.435 

420.627 

416.452 

412.824 

618.588 

650.309 

682.760 

715.783 

749.261 

−107.703 

−97.051 

−89.158 

−83.084 

−78.273 

600 

700 

800 

900 

1000 

655.375 

718.568 

769.269 

810.586 

844.711 

931.836 

1037.793 

1137.174 

1230.246 

1317.471 

670.789 

715.728 

762.266 

809.149 

855.667 

156.628 

225.445 

299.927 

378.987 

461.805 

406.912 

402.581 

399.651 

397.939 

397.281 

817.134 

885.874 

955.121 

1024.654 

1094.333 

−71.136 

−66.103 

−62.362 

−59.468 

−57.161 

1100 

1200 

1300 

1400 

1500 

873.199 

897.188 

917.534 

934.901 

949.810 

1399.357 

1476.393 

1549.031 

1617.680 

1682.703 

901.410 

946.147 

989.756 

1032.178 

1073.398 

547.742 

636.295 

727.058 

819.702 

913.957 

397.474 

398.375 

399.798 

401.610 

403.729 

1164.046 

1233.689 

1303.247 

1372.684 

1441.982 

−55.275 

−53.700 

−52.364 

−51.214 

−50.213 

1600 

1700 

1800 

1900 

2000 

962.679 

973.844 

983.577 

992.102 

999.601 

1744.423 

1803.128 

1859.073 

1912.486 

1963.569 

1113.425 

1152.283 

1190.008 

1226.638 

1262.217 

1009.597 

1106.436 

1204.318 

1303.111 

1402.704 

406.021 

408.412 

410.826 

413.231 

415.572 

1511.123 

1580.093 

1648.986 

1717.692 

1786.299 

−49.332 

−48.549 

−47.851 

−47.222 

−46.652 

2100 

2200 

2300 

2400 

2500 

1006.227 

1012.103 

1017.336 

1022.012 

1026.206 

2012.503 

2059.451 

2104.558 

2147.956 

2189.764 

1296.788 

1330.394 

1363.080 

1394.884 

1425.849 

1503.002 

1603.924 

1705.401 

1807.373 

1909.788 

417.770 

419.824 

421.729 

423.413 

424.888 

1854.777 

1923.157 

1991.446 

2059.607 

2127.819 

−46.134 

−45.661 

−45.226 

−44.825 

−44.457 

2600 

2700 

2800 

2900 

3000 

1029.979 

1033.385 

1036.469 

1039.268 

1041.816 

2230.087 

2269.024 

2306.662 

2343.083 

2378.359 

1456.010 

1485.405 

1514.067 

1542.029 

1569.322 

2012.600 

2115.771 

2219.266 

2323.055 

2427.112 

426.116 

427.103 

427.822 

428.243 

428.412 

2195.856 

2263.925 

2331.985 

2399.969 

2467.970 

−44.114 

−43.797 

−43.503 

−43.227 

−42.970 

3100 

3200 

3300 

3400 

3500 

1044.142 

1046.271 

1048.222 

1050.016 

1051.669 

2412.559 

2445.743 

2477.969 

2509.288 

2539.750 

1595.974 

1622.014 

1647.466 

1672.355 

1696.705 

2531.411 

2635.934 

2740.660 

2845.573 

2950.658 

428.247 

427.794 

427.032 

425.933 

424.502 

2535.892 

2603.900 

2671.967 

2739.972 

2807.996 

−42.729 

−42.503 

−42.293 

−42.094 

−41.906 

3600 

3700 

3800 

3900 

4000 

1053.194 

1054.605 

1055.912 

1057.125 

1058.253 

2569.398 

2598.274 

2626.416 

2653.859 

2680.638 

1720.536 

1743.870 

1766.726 

1789.123 

1811.077 

3055.902 

3161.293 

3266.820 

3372.472 

3478.242 

422.762 

420.681 

418.232 

415.456 

412.338 

2876.156 

2944.385 

3012.614 

3080.859 

3149.322 

−41.731 

−41.566 

−41.410 

−41.263 

−41.125 

4100 

4200 

4300 

4400 

4500 

1059.303 

1060.283 

1061.198 

1062.054 

1062.856 

2706.782 

2732.321 

2757.280 

2781.687 

2805.563 

1832.606 

1853.725 

1874.449 

1894.792 

1914.767 

3584.120 

3690.100 

3796.175 

3902.338 

4008.584 

408.840 

404.992 

400.779 

396.210 

391.300 

3217.791 

3286.341 

3354.894 

3423.644 

3492.559 

−40.994 

−40.871 

−40.753 

−40.643 

−40.540 

4600 

4700 

4800 

4900 

5000 

1063.609 

1064.315 

1064.980 

1065.606 

1066.195 

2828.932 

2851.814 

2874.228 

2896.194 

2917.728 

1934.387 

1953.664 

1972.610 

1991.235 

2009.550 

4114.908 

4221.304 

4327.769 

4434.299 

4540.889 

385.996 

380.312 

374.297 

367.875 

361.141 

3561.597 

3630.636 

3699.909 

3769.171 

3838.761 

−40.442 

−40.349 

−40.262 

−40.179 

−40.102 

715
 
3.350. Dibenzo[de,uv]pentacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 193-11-3 

Point Group: C2v 

Length: 16.72 Å 

Width: 11.36 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.472 

Cartesian coordinates:

C -6.8783 0.7094 0.0000 C 1.7244 -2.8304 0.0000 H -5.6966 -2.5035 0.0000

C -6.8775 -0.7170 0.0000 C 2.9428 -3.5150 0.0000 H -5.6993 2.4972 0.0000

C -5.7071 -1.4076 0.0000 C 4.1343 -2.8189 0.0000 H -3.2396 -2.5037 0.0000

C -5.7086 1.4013 0.0000 C 1.6846 1.4427 0.0000 H -3.2423 2.5001 0.0000

C -4.4521 0.7093 0.0000 C 4.1311 2.8236 0.0000 H -0.7781 -2.4997 0.0000

C -4.4513 -0.7143 0.0000 C 2.9388 3.5184 0.0000 H -0.7809 2.4988 0.0000

C -3.2413 -1.4068 0.0000 C 1.7212 2.8323 0.0000 H 0.7783 -3.3933 0.0000

C -3.2428 1.4032 0.0000 C 2.9026 0.7210 0.0000 H 2.9447 -4.6101 0.0000

C -2.0266 0.7091 0.0000 C 2.9034 -0.7178 0.0000 H 5.0907 -3.3539 0.0000

C -2.0259 -0.7113 0.0000 C 4.1285 -1.4121 0.0000 H 5.0870 3.3596 0.0000

C -0.7773 -1.3974 0.0000 C 5.3622 -0.6737 0.0000 H 2.9394 4.6134 0.0000

C -0.7789 1.3965 0.0000 C 5.3615 0.6796 0.0000 H 0.7744 3.3941 0.0000

C 0.4149 0.7192 0.0000 C 4.1269 1.4167 0.0000 H 6.3018 -1.2381 0.0000

C 0.4157 -0.7187 0.0000 H -7.8399 1.2331 0.0000 H 6.3005 1.2451 0.0000

C 1.6863 -1.4409 0.0000 H -7.8385 -1.2417 0.0000

716
 
Table 3.350: Table of thermodynamic data as a function of temperature for Dibenzo[de,uv]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.639 456.099 456.099 ∞

100 111.836 350.582 797.971 −44.739 482.852 531.041 −277.381 

200 223.846 460.550 601.722 −28.234 468.676 584.885 −152.753 

250 288.768 517.426 579.145 −15.430 462.025 614.706 −128.433 

298.15 351.970 573.705 573.705 0.000 456.099 644.665 −112.940 

300 354.369 575.890 573.712 0.653 455.880 645.833 −112.447 

350 417.441 635.301 578.260 19.964 450.411 677.937 −101.175 

400 475.969 694.921 589.118 42.321 445.656 710.764 −92.814 

450 529.035 754.101 604.168 67.470 441.532 744.155 −86.378 

500 576.513 812.346 622.083 95.131 437.954 777.997 −81.275 

600 656.213 924.788 663.246 156.925 432.132 846.583 −73.700 

700 719.300 1030.866 708.265 225.821 427.879 916.021 −68.353 

800 769.917 1130.339 754.876 300.371 425.017 985.956 −64.375 

900 811.166 1223.483 801.825 379.493 423.367 1056.169 −61.297 

1000 845.234 1310.767 848.402 462.365 422.764 1126.521 −58.842 

1100 873.675 1392.700 894.198 548.352 423.007 1196.901 −56.835 

1200 897.621 1469.775 938.983 636.951 423.953 1267.208 −55.159 

1300 917.930 1542.447 982.635 727.756 425.418 1337.426 −53.737 

1400 935.264 1611.124 1025.097 820.438 427.268 1407.520 −52.514 

1500 950.144 1676.171 1066.353 914.727 429.421 1477.473 −51.449 

1600 962.986 1737.912 1106.413 1010.399 431.745 1547.266 −50.512 

1700 974.127 1796.635 1145.301 1107.267 434.166 1616.886 −49.680 

1800 983.838 1852.595 1183.053 1205.176 436.607 1686.428 −48.938 

1900 992.343 1906.021 1219.708 1303.995 439.037 1755.780 −48.269 

2000 999.825 1957.116 1255.311 1403.611 441.402 1825.033 −47.664 

2100 1006.434 2006.061 1289.904 1503.931 443.621 1894.156 −47.114 

2200 1012.296 2053.018 1323.531 1604.873 445.695 1963.180 −46.611 

2300 1017.516 2098.134 1356.235 1706.368 447.619 2032.112 −46.150 

2400 1022.180 2141.540 1388.057 1808.357 449.320 2100.915 −45.724 

2500 1026.363 2183.353 1419.038 1910.788 450.811 2169.768 −45.334 

2600 1030.126 2223.683 1449.215 2013.616 452.055 2238.446 −44.970 

2700 1033.523 2262.625 1478.624 2116.801 453.056 2307.155 −44.634 

2800 1036.598 2300.268 1507.300 2220.310 453.789 2375.854 −44.321 

2900 1039.390 2336.693 1535.275 2324.112 454.222 2444.478 −44.029 

3000 1041.931 2371.973 1562.580 2428.180 454.402 2513.118 −43.756 

3100 1044.251 2406.177 1589.244 2532.490 454.249 2581.678 −43.500 

3200 1046.373 2439.364 1615.294 2637.023 453.806 2650.324 −43.261 

3300 1048.320 2471.593 1640.757 2741.759 453.054 2719.028 −43.038 

3400 1050.108 2502.915 1665.656 2846.682 451.964 2787.671 −42.826 

3500 1051.756 2533.380 1690.015 2951.776 450.543 2856.332 −42.628 

3600 1053.277 2563.030 1713.855 3057.029 448.811 2925.129 −42.442 

3700 1054.684 2591.908 1737.198 3162.428 446.738 2993.995 −42.267 

3800 1055.987 2620.052 1760.062 3267.962 444.297 3062.861 −42.101 

3900 1057.197 2647.498 1782.467 3373.622 441.529 3131.741 −41.944 

4000 1058.321 2674.278 1804.428 3479.399 438.417 3200.841 −41.798 

4100 1059.369 2700.424 1825.964 3585.284 434.926 3269.946 −41.659 

4200 1060.345 2725.964 1847.090 3691.270 431.085 3339.131 −41.527 

4300 1061.258 2750.925 1867.820 3797.351 426.877 3408.320 −41.402 

4400 1062.112 2775.333 1888.169 3903.520 422.314 3477.706 −41.285 

4500 1062.911 2799.211 1908.150 4009.771 417.410 3547.256 −41.175 

4600 1063.662 2822.581 1927.776 4116.100 412.111 3616.928 −41.071 

4700 1064.366 2845.464 1947.059 4222.502 406.433 3686.603 −40.971 

4800 1065.029 2867.879 1966.010 4328.972 400.423 3756.510 −40.878 

4900 1065.652 2889.846 1984.640 4435.506 394.005 3826.408 −40.789 

5000 1066.240 2911.381 2002.960 4542.101 387.276 3896.632 −40.707 

717
 
3.351. Dibenzo[pq,uv]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 137593-97-6 

Point Group: C2 

Length: 15.85 Å 

Width: 10.37 Å 

Breadth: 5.320 Å 

L/B Ratio: 1.528 

Cartesian coordinates:

C 2.8081 2.7144 0.0292 C -4.9556 -0.9670 -0.0400 H -5.4952 -1.9203 -0.0684

C 3.5599 1.4689 -0.0192 C -5.6317 0.2210 -0.0376 H -3.3638 -3.1499 -0.0416

C 2.8305 0.2389 -0.0563 C -4.9331 1.4516 -0.0210 H -1.2374 -4.3721 -0.0421

C 1.4178 0.2366 -0.1251 C -2.8129 -2.2017 -0.0231 H 1.2375 -4.3721 0.0423

C 0.6686 1.5119 -0.3819 C -1.4300 -2.1971 -0.0211 H 3.3638 -3.1499 0.0415

C 1.4768 2.7334 -0.0970 C 1.4300 -2.1970 0.0212 H 5.4951 -1.9203 0.0679

C 0.7256 -0.9620 -0.0200 C 0.6733 -3.4324 0.0209 H 6.7265 0.2374 0.0581

C -0.7256 -0.9620 0.0202 C -0.6733 -3.4324 -0.0207 H 5.4998 2.3890 0.0505

C -1.4178 0.2365 0.1253 C 3.5315 -0.9867 0.0049 H 3.3770 3.6373 0.1916

C -0.6686 1.5118 0.3821 C 2.8129 -2.2016 0.0231 H 0.9028 3.6708 -0.0283

C -1.4769 2.7334 0.0972 C 4.9330 1.4517 0.0208 H 0.4488 1.5345 -1.4821

C -2.8082 2.7143 -0.0291 C 5.6318 0.2210 0.0373 H -0.4488 1.5345 1.4822

C -3.5600 1.4688 0.0192 C 4.9557 -0.9669 0.0397 H -0.9028 3.6708 0.0286

C -2.8305 0.2389 0.0563 H -5.4997 2.3890 -0.0508 H -3.3770 3.6372 -0.1915

C -3.5315 -0.9867 -0.0050 H -6.7265 0.2373 -0.0587

718
 
Table 3.351: Table of 

Dibenzo[pq,uv]pentaphene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

103.007 

218.139 

283.911 

S ◦

0.0 

335.513 

440.421 

496.119 

− G◦−H◦(298 K) 

T

∞

770.985 

579.191 

556.969 

H◦(T) − H◦(Tr) 

−49.796 

−43.547 

−27.754 

−15.212 

Δf H◦

579.070 

607.015 

592.128 

585.214 

Δf G◦

579.070 

656.711 

712.362 

743.222 

log Kf

∞

−343.023 

−186.046 

−155.284 

298.15 347.788 551.602 551.602 0.000 579.070 774.226 −135.638 

300 

350 

400 

450 

500 

350.211 

413.931 

473.057 

526.665 

574.628 

553.761 

612.580 

671.771 

730.640 

788.661 

551.609 

556.109 

566.867 

581.799 

599.593 

0.646 

19.765 

41.962 

66.978 

94.534 

578.844 

573.183 

568.268 

564.012 

560.328 

775.436 

808.662 

842.636 

877.193 

912.213 

−135.013 

−120.684 

−110.035 

−101.820 

−95.296 

600 

700 

800 

900 

1000 

655.149 

718.884 

769.993 

811.600 

845.916 

900.835 

1006.800 

1106.251 

1199.426 

1286.769 

640.532 

685.365 

731.827 

778.662 

825.152 

156.182 

225.005 

299.539 

378.687 

461.617 

554.360 

550.035 

547.157 

545.533 

544.987 

983.183 

1055.023 

1127.366 

1199.986 

1272.742 

−85.592 

−78.725 

−73.608 

−69.644 

−66.480 

1100 

1200 

1300 

1400 

1500 

874.516 

898.558 

918.914 

936.262 

951.133 

1368.775 

1445.928 

1518.677 

1587.428 

1652.543 

870.884 

915.621 

959.239 

1001.677 

1042.917 

547.681 

636.368 

727.270 

820.051 

914.439 

545.307 

546.342 

547.904 

549.853 

552.105 

1345.518 

1418.214 

1490.813 

1563.280 

1635.599 

−63.892 

−61.732 

−59.900 

−58.325 

−56.955 

1600 

1700 

1800 

1900 

2000 

963.952 

975.061 

984.734 

993.199 

1000.639 

1714.347 

1773.128 

1829.141 

1882.614 

1933.752 

1082.966 

1121.849 

1159.600 

1196.257 

1231.862 

1010.209 

1107.173 

1205.174 

1304.080 

1403.779 

554.527 

557.043 

559.576 

562.094 

564.541 

1707.751 

1779.724 

1851.614 

1923.310 

1994.901 

−55.751 

−54.683 

−53.731 

−52.874 

−52.100 

2100 

2200 

2300 

2400 

2500 

1007.207 

1013.028 

1018.209 

1022.836 

1026.984 

1982.735 

2029.728 

2074.875 

2118.309 

2160.149 

1266.460 

1300.093 

1332.804 

1364.635 

1395.624 

1504.178 

1605.196 

1706.763 

1808.819 

1911.314 

566.840 

568.990 

570.985 

572.753 

574.308 

2066.359 

2137.714 

2208.973 

2280.100 

2351.275 

−51.397 

−50.755 

−50.166 

−49.624 

−49.126 

2600 

2700 

2800 

2900 

3000 

1030.715 

1034.080 

1037.126 

1039.891 

1042.406 

2200.502 

2239.466 

2277.129 

2313.572 

2348.869 

1425.809 

1455.227 

1483.912 

1511.896 

1539.210 

2014.202 

2117.445 

2221.007 

2324.860 

2428.977 

575.612 

576.671 

577.457 

577.942 

578.171 

2422.272 

2493.298 

2564.313 

2635.249 

2706.200 

−48.663 

−48.235 

−47.837 

−47.465 

−47.118 

3100 

3200 

3300 

3400 

3500 

1044.702 

1046.802 

1048.727 

1050.497 

1052.126 

2383.087 

2416.289 

2448.531 

2479.865 

2510.340 

1565.883 

1591.942 

1617.413 

1642.320 

1666.687 

2533.334 

2637.911 

2742.689 

2847.651 

2952.784 

578.064 

577.665 

576.955 

575.905 

574.522 

2777.070 

2848.024 

2919.036 

2989.984 

3060.950 

−46.792 

−46.488 

−46.204 

−45.935 

−45.681 

3600 

3700 

3800 

3900 

4000 

1053.630 

1055.021 

1056.309 

1057.504 

1058.615 

2540.001 

2568.888 

2597.041 

2624.495 

2651.283 

1690.536 

1713.887 

1736.759 

1759.171 

1781.140 

3058.073 

3163.506 

3269.073 

3374.765 

3480.571 

572.827 

570.788 

568.379 

565.643 

562.561 

3132.050 

3203.219 

3274.385 

3345.567 

3416.966 

−45.444 

−45.220 

−45.009 

−44.808 

−44.620 

4100 

4200 

4300 

4400 

4500 

1059.650 

1060.615 

1061.517 

1062.360 

1063.150 

2677.436 

2702.982 

2727.950 

2752.363 

2776.247 

1802.683 

1823.816 

1844.553 

1864.909 

1884.896 

3586.485 

3692.499 

3798.606 

3904.800 

4011.076 

559.099 

555.285 

551.104 

546.566 

541.686 

3488.370 

3559.855 

3631.341 

3703.024 

3774.871 

−44.441 

−44.272 

−44.111 

−43.960 

−43.817 

4600 

4700 

4800 

4900 

5000 

1063.891 

1064.587 

1065.241 

1065.857 

1066.437 

2799.622 

2822.509 

2844.930 

2866.900 

2888.439 

1904.528 

1923.817 

1942.774 

1961.411 

1979.737 

4117.429 

4223.853 

4330.345 

4436.900 

4543.515 

536.411 

530.755 

524.767 

518.370 

511.661 

3846.839 

3918.809 

3991.012 

4063.204 

4135.723 

−43.681 

−43.552 

−43.430 

−43.313 

−43.205 

719
 
3.352. Dibenzo[de,uv]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-48-5 

Point Group: C1 

Length: 15.94 Å 

Width: 10.41 Å 

Breadth: 5.103 Å 

L/B Ratio: 1.531 

Cartesian coordinates:

C 5.8454 1.3684 -0.6687 C -2.1103 3.4620 0.3868 H 6.0667 -1.9191 0.2571

C 6.4233 0.1105 -0.3358 C -0.7701 3.3882 0.7248 H 4.0425 2.5028 -0.9026

C 5.6335 -0.9455 0.0020 C -0.0957 2.1716 0.6869 H 3.8007 -2.8641 0.5341

C 4.4948 1.5380 -0.6466 C -2.2580 -1.4089 0.0008 H 1.8303 1.5980 -0.4952

C 3.6341 0.4525 -0.2854 C -3.0295 -2.5674 -0.1230 H 1.6045 -3.8277 0.7334

C 4.2101 -0.8029 0.0292 C -4.3937 -2.4934 -0.3834 H -0.8525 -3.6212 0.4598

C 3.3667 -1.8772 0.3299 C -5.0197 -1.2635 -0.5138 H -2.6318 4.4257 0.3855

C 2.2438 0.6127 -0.2348 C -2.1332 1.0487 0.0698 H -0.2312 4.2938 1.0232

C 1.3932 -0.4320 0.1286 C -2.8918 -0.1529 -0.1195 H 0.9670 2.1583 0.9657

C 1.9830 -1.7119 0.3500 C -4.2798 -0.0837 -0.3731 H -2.5478 -3.5509 -0.0167

C 1.1388 -2.8568 0.5292 C -4.9166 1.2044 -0.4591 H -4.9755 -3.4156 -0.4851

C -0.2016 -2.7359 0.3976 C -4.2139 2.3375 -0.2378 H -6.0948 -1.2093 -0.7190

C -0.0531 -0.2983 0.2120 C -2.8075 2.2905 0.0696 H -5.9863 1.2371 -0.6955

C -0.8196 -1.4560 0.2045 H 6.5090 2.1953 -0.9423 H -4.6970 3.3204 -0.2842

C -0.7352 0.9892 0.3048 H 7.5134 0.0103 -0.3586

720
 
Table 3.352: Table of 

Dibenzo[de,uv]pentaphene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

110.744 

223.574 

288.765 

S ◦

0.0 

352.931 

462.422 

519.266 

− G◦−H◦(298 K) 

T

∞

799.666 

603.586 

581.007 

H◦(T) − H◦(Tr) 

−51.471 

−44.674 

−28.233 

−15.435 

Δf H◦

472.251 

499.070 

484.830 

478.172 

Δf G◦

472.251 

547.024 

600.664 

630.394 

log Kf

∞

−285.730 

−156.874 

−131.711 

298.15 352.191 575.565 575.565 0.000 472.251 660.263 −115.673 

300 

350 

400 

450 

500 

354.598 

417.859 

476.524 

529.677 

577.198 

577.751 

637.212 

696.897 

756.148 

814.463 

575.572 

580.123 

590.991 

606.057 

623.991 

0.654 

19.981 

42.362 

67.541 

95.236 

472.033 

466.580 

461.850 

457.756 

454.211 

661.428 

693.438 

726.168 

759.458 

793.196 

−115.163 

−103.488 

−94.826 

−88.154 

−82.863 

600 

700 

800 

900 

1000 

656.894 

719.913 

770.440 

811.601 

845.592 

927.032 

1033.210 

1132.759 

1225.960 

1313.285 

665.200 

710.268 

756.926 

803.920 

850.537 

157.099 

226.059 

300.667 

379.836 

462.748 

448.458 

444.271 

441.466 

439.864 

439.300 

861.563 

930.772 

1000.468 

1070.436 

1140.539 

−75.004 

−69.454 

−65.323 

−62.125 

−59.574 

1100 

1200 

1300 

1400 

1500 

873.967 

897.860 

918.126 

935.425 

950.276 

1395.249 

1472.348 

1545.037 

1613.727 

1678.784 

896.369 

941.187 

984.868 

1027.356 

1068.635 

548.768 

637.393 

728.219 

820.919 

915.223 

439.575 

440.548 

442.035 

443.902 

446.070 

1210.665 

1280.717 

1350.676 

1420.510 

1490.202 

−57.489 

−55.747 

−54.270 

−52.999 

−51.892 

1600 

1700 

1800 

1900 

2000 

963.096 

974.219 

983.916 

992.409 

999.881 

1740.532 

1799.261 

1855.227 

1908.657 

1959.755 

1108.716 

1147.623 

1185.392 

1222.063 

1257.679 

1010.907 

1107.785 

1205.703 

1304.529 

1404.151 

448.406 

450.837 

453.286 

455.724 

458.094 

1559.733 

1629.091 

1698.370 

1767.459 

1836.448 

−50.919 

−50.055 

−49.284 

−48.590 

−47.962 

2100 

2200 

2300 

2400 

2500 

1006.483 

1012.338 

1017.552 

1022.212 

1026.391 

2008.702 

2055.662 

2100.779 

2144.186 

2186.001 

1292.285 

1325.924 

1358.639 

1390.472 

1421.462 

1504.476 

1605.423 

1706.922 

1808.915 

1911.349 

460.319 

462.398 

464.325 

466.030 

467.524 

1905.308 

1974.067 

2042.735 

2111.273 

2179.861 

−47.391 

−46.869 

−46.391 

−45.950 

−45.545 

2600 

2700 

2800 

2900 

3000 

1030.151 

1033.545 

1036.618 

1039.407 

1041.947 

2226.331 

2265.274 

2302.918 

2339.344 

2374.625 

1451.647 

1481.064 

1509.748 

1537.730 

1565.042 

2014.179 

2117.367 

2220.877 

2324.681 

2428.750 

468.770 

469.774 

470.508 

470.944 

471.126 

2248.274 

2316.719 

2385.153 

2453.511 

2521.886 

−45.167 

−44.819 

−44.495 

−44.192 

−43.909 

3100 

3200 

3300 

3400 

3500 

1044.265 

1046.386 

1048.331 

1050.119 

1051.766 

2408.829 

2442.017 

2474.246 

2505.569 

2536.033 

1591.712 

1617.768 

1643.236 

1668.140 

1692.504 

2533.063 

2637.597 

2742.334 

2847.258 

2952.353 

470.974 

470.532 

469.781 

468.693 

467.272 

2590.181 

2658.562 

2727.001 

2795.379 

2863.775 

−43.643 

−43.396 

−43.164 

−42.945 

−42.739 

3600 

3700 

3800 

3900 

4000 

1053.286 

1054.692 

1055.994 

1057.204 

1058.328 

2565.684 

2594.562 

2622.707 

2650.152 

2676.933 

1716.349 

1739.696 

1762.564 

1784.972 

1806.938 

3057.607 

3163.007 

3268.542 

3374.202 

3479.980 

465.542 

463.470 

461.029 

458.262 

455.151 

2932.306 

3000.907 

3069.506 

3138.122 

3206.956 

−42.546 

−42.364 

−42.192 

−42.030 

−41.878 

4100 

4200 

4300 

4400 

4500 

1059.374 

1060.351 

1061.263 

1062.116 

1062.916 

2703.079 

2728.619 

2753.580 

2777.988 

2801.866 

1828.477 

1849.606 

1870.340 

1890.692 

1910.676 

3585.865 

3691.852 

3797.933 

3904.103 

4010.355 

451.661 

447.819 

443.613 

439.050 

434.146 

3275.795 

3344.715 

3413.639 

3482.759 

3552.044 

−41.733 

−41.597 

−41.467 

−41.345 

−41.230 

4600 

4700 

4800 

4900 

5000 

1063.666 

1064.370 

1065.032 

1065.656 

1066.244 

2825.236 

2848.119 

2870.535 

2892.501 

2914.036 

1930.305 

1949.590 

1968.544 

1987.176 

2005.499 

4116.684 

4223.086 

4329.557 

4436.092 

4542.687 

428.848 

423.170 

417.160 

410.743 

404.014 

3621.450 

3690.859 

3760.501 

3830.133 

3900.092 

−41.122 

−41.018 

−40.922 

−40.829 

−40.743 

721
 
3.353. Dibenzo[a,rst]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-51-0 

Point Group: C1 

Length: 16.24 Å 

Width: 10.56 Å 

Breadth: 4.794 Å 

L/B Ratio: 1.538 

Cartesian coordinates:

C -5.2074 -2.5809 -0.2187 C -1.0145 -1.6715 -0.3701 H -6.4311 0.5625 0.3010

C -6.1403 -1.5425 -0.0117 C -1.9956 -0.6639 -0.1445 H -3.1236 -3.1016 -0.4290

C -5.7124 -0.2492 0.1410 C -1.5688 0.6576 0.0202 H -4.6213 2.1934 0.3875

C -3.8655 -2.3048 -0.2660 C 2.1908 0.2805 -0.0643 H -2.8328 3.8485 0.4755

C -3.3951 -0.9770 -0.1069 C 2.5405 1.6395 -0.1590 H -0.4188 4.4044 0.3438

C -4.3280 0.0591 0.0944 C 3.9022 2.0368 -0.3757 H 1.8792 3.7066 -0.0769

C -3.8773 1.4002 0.2424 C 4.8893 1.1140 -0.4376 H 1.0359 -2.1762 -0.5688

C -2.5385 1.7002 0.2010 C 3.2732 -0.6771 0.0799 H -1.3678 -2.6977 -0.5568

C -2.0775 3.0677 0.3288 C 4.5995 -0.2629 -0.1667 H 4.1177 3.1030 -0.5133

C -0.7680 3.3686 0.2603 C 5.6669 -1.1852 -0.0868 H 5.9246 1.4016 -0.6537

C 0.2317 2.3365 0.0781 C 5.4393 -2.4842 0.2990 H 6.6820 -0.8462 -0.3242

C 1.5615 2.6563 -0.0587 C 4.1381 -2.8847 0.6408 H 6.2634 -3.2020 0.3606

C -0.1712 0.9692 0.0018 C 3.0875 -2.0029 0.5371 H 3.9655 -3.9059 0.9967

C 0.7942 -0.0512 -0.1179 H -5.5675 -3.6074 -0.3419 H 2.0852 -2.3400 0.8342

C 0.3131 -1.3753 -0.3618 H -7.2079 -1.7827 0.0247

722
 
Table 3.353: Table of 

Dibenzo[a,rst]pentaphene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

111.306 

223.948 

289.045 

S ◦

0.0 

353.993 

463.815 

520.733 

− G◦−H◦(298 K) 

T

∞

801.472 

605.118 

582.519 

H◦(T) − H◦(Tr) 

−51.582 

−44.748 

−28.261 

−15.447 

Δf H◦

464.967 

491.711 

477.518 

470.876 

Δf G◦

464.967 

539.559 

593.073 

622.731 

log Kf

∞

−281.831 

−154.892 

−130.110 

298.15 352.387 577.073 577.073 0.000 464.967 652.529 −114.318 

300 

350 

400 

450 

500 

354.790 

417.981 

476.592 

529.707 

577.202 

579.261 

638.746 

698.443 

757.700 

816.017 

577.080 

581.634 

592.505 

607.575 

625.513 

0.654 

19.989 

42.375 

67.556 

95.252 

464.749 

459.304 

454.578 

450.487 

446.943 

653.691 

685.625 

718.277 

751.490 

785.150 

−113.815 

−102.322 

−93.795 

−87.229 

−82.022 

600 

700 

800 

900 

1000 

656.872 

719.886 

770.417 

811.585 

845.582 

928.584 

1034.758 

1134.303 

1227.502 

1314.826 

666.727 

711.798 

758.458 

805.453 

852.071 

157.114 

226.072 

300.676 

379.844 

462.755 

441.189 

436.999 

434.191 

432.587 

432.022 

853.363 

922.416 

991.958 

1061.772 

1131.720 

−74.290 

−68.830 

−64.767 

−61.622 

−59.114 

1100 

1200 

1300 

1400 

1500 

873.964 

897.862 

918.132 

935.433 

950.287 

1396.789 

1473.887 

1546.577 

1615.268 

1680.325 

897.904 

942.722 

986.404 

1028.892 

1070.171 

548.774 

637.398 

728.225 

820.926 

915.231 

432.297 

433.269 

434.756 

436.625 

438.793 

1201.693 

1271.590 

1341.396 

1411.076 

1480.614 

−57.062 

−55.350 

−53.897 

−52.647 

−51.558 

1600 

1700 

1800 

1900 

2000 

963.108 

974.232 

983.929 

992.422 

999.894 

1742.074 

1800.804 

1856.770 

1910.201 

1961.300 

1110.252 

1149.160 

1186.929 

1223.601 

1259.217 

1010.916 

1107.796 

1205.715 

1304.541 

1404.165 

441.130 

443.562 

446.013 

448.452 

450.824 

1549.991 

1619.194 

1688.319 

1757.253 

1826.088 

−50.601 

−49.751 

−48.993 

−48.309 

−47.692 

2100 

2200 

2300 

2400 

2500 

1006.495 

1012.350 

1017.564 

1022.224 

1026.402 

2010.248 

2057.208 

2102.326 

2145.733 

2187.549 

1293.823 

1327.463 

1360.178 

1392.011 

1423.001 

1504.491 

1605.439 

1706.940 

1808.934 

1911.369 

453.050 

455.130 

457.059 

458.764 

460.259 

1894.793 

1963.398 

2031.910 

2100.294 

2168.728 

−47.129 

−46.616 

−46.145 

−45.711 

−45.312 

2600 

2700 

2800 

2900 

3000 

1030.162 

1033.555 

1036.628 

1039.417 

1041.956 

2227.879 

2266.823 

2304.467 

2340.893 

2376.175 

1453.187 

1482.605 

1511.288 

1539.271 

1566.583 

2014.200 

2117.389 

2220.900 

2324.705 

2428.775 

461.507 

462.512 

463.247 

463.684 

463.866 

2236.986 

2305.276 

2373.555 

2441.758 

2509.979 

−44.941 

−44.597 

−44.278 

−43.980 

−43.702 

3100 

3200 

3300 

3400 

3500 

1044.274 

1046.394 

1048.339 

1050.127 

1051.773 

2410.378 

2443.567 

2475.796 

2507.119 

2537.584 

1593.253 

1619.309 

1644.778 

1669.682 

1694.046 

2533.089 

2637.624 

2742.362 

2847.286 

2952.382 

463.715 

463.274 

462.524 

461.437 

460.017 

2578.119 

2646.344 

2714.628 

2782.851 

2851.092 

−43.440 

−43.196 

−42.968 

−42.752 

−42.549 

3600 

3700 

3800 

3900 

4000 

1053.293 

1054.699 

1056.001 

1057.210 

1058.334 

2567.235 

2596.113 

2624.258 

2651.704 

2678.484 

1717.891 

1741.238 

1764.107 

1786.516 

1808.481 

3057.637 

3163.037 

3268.573 

3374.234 

3480.012 

458.287 

456.216 

453.776 

451.009 

447.899 

2919.468 

2987.914 

3056.358 

3124.818 

3193.497 

−42.359 

−42.181 

−42.012 

−41.851 

−41.702 

4100 

4200 

4300 

4400 

4500 

1059.380 

1060.356 

1061.268 

1062.122 

1062.921 

2704.630 

2730.171 

2755.132 

2779.540 

2803.418 

1830.021 

1851.150 

1871.884 

1892.236 

1912.220 

3585.898 

3691.886 

3797.967 

3904.137 

4010.390 

444.409 

440.568 

436.362 

431.800 

426.897 

3262.181 

3330.946 

3399.715 

3468.679 

3537.809 

−41.560 

−41.426 

−41.297 

−41.178 

−41.065 

4600 

4700 

4800 

4900 

5000 

1063.670 

1064.375 

1065.037 

1065.660 

1066.248 

2826.788 

2849.671 

2872.087 

2894.054 

2915.589 

1931.849 

1951.135 

1970.089 

1988.722 

2007.044 

4116.720 

4223.123 

4329.593 

4436.129 

4542.724 

421.599 

415.921 

409.912 

403.495 

396.767 

3607.061 

3676.314 

3745.801 

3815.278 

3885.081 

−40.959 

−40.857 

−40.762 

−40.671 

−40.586 

723
 
3.354. Naphtho[2,1,8-uva]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 121159-18-0 

Point Group: C1 

Length: 16.28 Å 

Width: 10.48 Å 

Breadth: 5.002 Å 

L/B Ratio: 1.554 

Cartesian coordinates:

C -5.3208 2.5792 0.5340 C 2.4426 -1.7632 0.2289 H -6.5633 -0.4898 -0.3250

C -6.2624 1.5667 0.2090 C 3.8014 -2.1645 0.5050 H -3.2531 3.0785 0.8074

C -5.8453 0.2999 -0.0770 C 4.8048 -1.2620 0.5270 H -4.7191 -2.1244 -0.4900

C -3.9853 2.3022 0.5578 C 4.5507 0.1314 0.2532 H -1.4418 1.4961 0.5038

C -3.5160 0.9887 0.2529 C 5.5839 1.0685 0.2529 H -2.9652 -3.7531 -0.5720

C -4.4550 -0.0208 -0.0554 C 5.3208 2.4063 -0.0317 H -0.5829 -4.3538 -0.2207

C -3.9915 -1.3247 -0.3022 C 4.0326 2.8245 -0.3267 H 1.6483 -3.7654 0.2547

C -2.1410 0.6875 0.2454 C 3.2266 0.5481 -0.0265 H 3.9912 -3.2266 0.6987

C -1.6689 -0.5791 -0.0703 C 2.9774 1.9028 -0.3303 H 5.8357 -1.5642 0.7441

C -2.6352 -1.6115 -0.2797 C 1.6361 2.2906 -0.6610 H 6.6080 0.7483 0.4757

C -2.2059 -2.9846 -0.3867 C 0.6197 1.3979 -0.6113 H 6.1412 3.1317 -0.0263

C -0.9110 -3.3076 -0.2097 C 0.8140 0.0244 -0.2234 H 3.8323 3.8764 -0.5593

C -0.2472 -0.9182 -0.1147 C 2.1455 -0.3959 -0.0057 H 1.4585 3.3276 -0.9692

C 0.0944 -2.2851 -0.0412 H -5.6864 3.5852 0.7645 H -0.3900 1.7218 -0.8996

C 1.4217 -2.6962 0.1553 H -7.3272 1.8210 0.1948

724
 
Table 3.354: Table of thermodynamic data as a function of temperature for Naphtho[2,1,8­

uva]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.470 467.410 467.410 ∞

100 110.308 354.061 800.750 −44.669 494.234 542.075 −283.145 

200 223.607 463.358 604.625 −28.253 479.969 595.616 −155.556 

250 288.996 520.234 582.028 −15.448 473.318 625.298 −130.646 

298.15 352.493 576.581 576.581 0.000 467.410 655.119 −114.772 

300 354.900 578.769 576.588 0.654 467.193 656.283 −114.267 

350 418.157 638.277 581.143 19.997 461.755 688.240 −102.712 

400 476.785 697.999 592.019 42.392 457.039 720.916 −94.140 

450 529.896 757.279 607.094 67.583 452.957 754.150 −87.538 

500 577.379 815.615 625.039 95.288 449.422 787.831 −82.302 

600 657.032 928.212 666.268 157.167 443.685 856.082 −74.527 

700 720.042 1034.411 711.354 226.140 439.511 925.171 −69.036 

800 770.578 1133.977 758.027 300.760 436.719 994.747 −64.949 

900 811.753 1227.195 805.035 379.945 435.131 1064.592 −61.786 

1000 845.756 1314.537 851.665 462.873 434.583 1134.570 −59.263 

1100 874.139 1396.517 897.509 548.909 434.875 1204.570 −57.199 

1200 898.036 1473.631 942.338 637.551 435.866 1274.494 −55.476 

1300 918.302 1546.334 986.030 728.395 437.370 1344.325 −54.015 

1400 935.599 1615.037 1028.528 821.113 439.255 1414.029 −52.757 

1500 950.446 1680.106 1069.817 915.434 441.440 1483.589 −51.662 

1600 963.260 1741.865 1109.907 1011.134 443.793 1552.987 −50.699 

1700 974.376 1800.604 1148.822 1108.029 446.240 1622.211 −49.843 

1800 984.066 1856.578 1186.600 1205.962 448.704 1691.355 −49.081 

1900 992.552 1910.016 1223.279 1304.802 451.157 1760.309 −48.393 

2000 1000.016 1961.122 1258.902 1404.438 453.541 1829.162 −47.772 

2100 1006.610 2010.075 1293.515 1504.776 455.779 1897.884 −47.206 

2200 1012.459 2057.041 1327.161 1605.736 457.870 1966.506 −46.690 

2300 1017.667 2102.163 1359.882 1707.247 459.809 2035.035 −46.216 

2400 1022.320 2145.575 1391.720 1809.250 461.525 2103.435 −45.779 

2500 1026.493 2187.394 1422.716 1911.695 463.029 2171.884 −45.378 

2600 1030.248 2227.728 1452.907 2014.535 464.286 2240.158 −45.004 

2700 1033.637 2266.675 1482.330 2117.732 465.299 2308.462 −44.659 

2800 1036.705 2304.322 1511.018 2221.252 466.042 2376.756 −44.338 

2900 1039.490 2340.751 1539.005 2325.064 466.486 2444.974 −44.038 

3000 1042.025 2376.035 1566.321 2429.141 466.676 2513.208 −43.758 

3100 1044.339 2410.241 1592.995 2533.461 466.532 2581.362 −43.495 

3200 1046.456 2443.431 1619.055 2638.003 466.097 2649.601 −43.249 

3300 1048.398 2475.662 1644.527 2742.747 465.353 2717.899 −43.020 

3400 1050.183 2506.987 1669.435 2847.677 464.272 2786.135 −42.803 

3500 1051.827 2537.453 1693.802 2952.779 462.857 2854.389 −42.599 

3600 1053.344 2567.106 1717.651 3058.038 461.133 2922.778 −42.408 

3700 1054.747 2595.986 1741.001 3163.444 459.066 2991.237 −42.228 

3800 1056.047 2624.131 1763.872 3268.984 456.631 3059.694 −42.058 

3900 1057.254 2651.578 1786.284 3374.650 453.869 3128.167 −41.896 

4000 1058.376 2678.360 1808.252 3480.432 450.763 3196.858 −41.746 

4100 1059.421 2704.507 1829.794 3586.323 447.277 3265.555 −41.603 

4200 1060.395 2730.048 1850.926 3692.314 443.441 3334.332 −41.468 

4300 1061.306 2755.011 1871.662 3798.400 439.238 3403.112 −41.339 

4400 1062.157 2779.420 1892.017 3904.573 434.680 3472.089 −41.218 

4500 1062.955 2803.298 1912.003 4010.829 429.780 3541.231 −41.105 

4600 1063.703 2826.669 1931.634 4117.163 424.485 3610.494 −40.998 

4700 1064.406 2849.553 1950.922 4223.568 418.811 3679.760 −40.895 

4800 1065.067 2871.969 1969.877 4330.042 412.805 3749.259 −40.799 

4900 1065.690 2893.937 1988.512 4436.581 406.391 3818.747 −40.707 

5000 1066.276 2915.473 2006.837 4543.179 399.666 3888.562 −40.623 

725
 
3.355. Dibenzo[de,ij]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-46-3 

Point Group: Cs 

Length: 15.96 Å 

Width: 10.41 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.533 

Cartesian coordinates:

C 3.8273 2.7228 0.0000 C -3.3505 0.3076 0.0000 H -2.7813 3.6879 0.0000

C 3.1119 1.5048 0.0000 C -2.6356 1.5400 0.0000 H -0.6518 2.4674 0.0000

C 3.8148 0.2874 0.0000 C -1.1907 1.5055 0.0000 H -1.0406 -3.0695 0.0000

C 5.2257 0.3086 0.0000 C -4.7607 0.3248 0.0000 H 1.0650 -4.2978 0.0000

C 5.9076 1.5038 0.0000 C -5.4406 1.5702 0.0000 H 3.5475 -4.3382 0.0000

C 5.2034 2.7196 0.0000 C -4.7336 2.7455 0.0000 H 4.8384 -2.2042 0.0000

C 3.0748 -0.9550 0.0000 C -3.3252 2.7365 0.0000 H -6.5680 -0.8836 0.0000

C 1.6676 -0.9250 0.0000 C 3.7375 -2.1980 0.0000 H -5.3342 -3.0441 0.0000

C 0.9681 0.3360 0.0000 C 3.0223 -3.3774 0.0000 H -2.8497 -3.0760 0.0000

C 1.6806 1.5021 0.0000 C 1.6243 -3.3553 0.0000 H 1.1503 2.4685 0.0000

C 0.9454 -2.1434 0.0000 C -3.3818 -2.1121 0.0000 H 5.7627 -0.6524 0.0000

C -0.4992 -2.1089 0.0000 C -4.7918 -2.0928 0.0000 H 7.0024 1.5146 0.0000

C -1.1920 -0.9441 0.0000 C -5.4724 -0.9047 0.0000 H 5.7584 3.6634 0.0000

C -0.4966 0.3405 0.0000 H -5.2588 3.7065 0.0000 H 3.2732 3.6683 0.0000

C -2.6559 -0.9384 0.0000 H -6.5365 1.5758 0.0000

726
 
Table 3.355: Table of 

Dibenzo[de,ij]pentaphene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

113.824 

225.276 

289.863 

S ◦

0.0 

360.763 

472.031 

529.186 

− G◦−H◦(298 K) 

T

∞

811.097 

613.755 

591.098 

H◦(T) − H◦(Tr) 

−52.060 

−45.033 

−28.345 

−15.478 

Δf H◦

497.816 

524.275 

510.283 

503.694 

Δf G◦

497.816 

571.446 

624.195 

653.436 

log Kf

∞

−298.486 

−163.020 

−136.525 

298.15 352.905 585.643 585.643 0.000 497.816 682.823 −119.625 

300 

350 

400 

450 

500 

355.300 

418.309 

476.812 

529.861 

577.315 

587.833 

647.382 

707.116 

766.394 

824.725 

585.649 

590.208 

601.090 

616.171 

634.119 

0.655 

20.011 

42.410 

67.601 

95.303 

497.599 

492.175 

487.462 

483.381 

479.843 

683.970 

715.473 

747.693 

780.472 

813.697 

−119.087 

−106.776 

−97.637 

−90.593 

−85.005 

600 

700 

800 

900 

1000 

656.942 

719.938 

770.461 

811.626 

845.623 

937.308 

1043.491 

1143.043 

1236.247 

1323.575 

675.352 

720.438 

767.110 

814.115 

860.741 

157.174 

226.137 

300.747 

379.919 

462.834 

474.098 

469.913 

467.111 

465.511 

464.950 

881.037 

949.218 

1017.886 

1086.825 

1155.899 

−76.700 

−70.830 

−66.460 

−63.076 

−60.377 

1100 

1200 

1300 

1400 

1500 

874.002 

897.900 

918.168 

935.468 

950.320 

1405.542 

1482.644 

1555.336 

1624.029 

1689.089 

906.581 

951.406 

995.093 

1037.587 

1078.871 

548.856 

637.485 

728.316 

821.020 

915.328 

465.229 

466.205 

467.696 

469.568 

471.740 

1224.997 

1294.018 

1362.948 

1431.752 

1500.414 

−58.169 

−56.326 

−54.763 

−53.418 

−52.248 

1600 

1700 

1800 

1900 

2000 

963.140 

974.261 

983.957 

992.449 

999.919 

1750.841 

1809.572 

1865.540 

1918.973 

1970.072 

1118.956 

1157.867 

1195.640 

1232.314 

1267.934 

1011.016 

1107.899 

1205.821 

1304.650 

1404.277 

474.080 

476.515 

478.969 

481.411 

483.785 

1568.914 

1637.241 

1705.489 

1773.546 

1841.504 

−51.219 

−50.305 

−49.491 

−48.757 

−48.094 

2100 

2200 

2300 

2400 

2500 

1006.519 

1012.373 

1017.585 

1022.243 

1026.421 

2019.022 

2065.983 

2111.102 

2154.510 

2196.326 

1302.543 

1336.185 

1368.902 

1400.737 

1431.730 

1504.605 

1605.556 

1707.059 

1809.054 

1911.491 

486.013 

488.096 

490.027 

491.734 

493.231 

1909.331 

1977.059 

2044.694 

2112.200 

2179.756 

−47.491 

−46.940 

−46.436 

−45.970 

−45.543 

2600 

2700 

2800 

2900 

3000 

1030.179 

1033.572 

1036.643 

1039.432 

1041.970 

2236.658 

2275.602 

2313.247 

2349.673 

2384.955 

1461.917 

1491.337 

1520.022 

1548.006 

1575.320 

2014.324 

2117.515 

2221.028 

2324.834 

2428.906 

494.481 

495.487 

496.224 

496.662 

496.846 

2247.136 

2314.548 

2381.950 

2449.275 

2516.617 

−45.145 

−44.777 

−44.435 

−44.115 

−43.817 

3100 

3200 

3300 

3400 

3500 

1044.287 

1046.407 

1048.351 

1050.138 

1051.784 

2419.159 

2452.348 

2484.578 

2515.901 

2546.366 

1601.991 

1628.049 

1653.518 

1678.424 

1702.789 

2533.221 

2637.757 

2742.496 

2847.422 

2952.519 

496.697 

496.257 

495.509 

494.422 

493.003 

2583.879 

2651.226 

2718.633 

2785.977 

2853.339 

−43.537 

−43.276 

−43.031 

−42.800 

−42.583 

3600 

3700 

3800 

3900 

4000 

1053.304 

1054.709 

1056.010 

1057.219 

1058.342 

2576.018 

2604.896 

2633.041 

2660.487 

2687.268 

1726.636 

1749.984 

1772.854 

1795.263 

1817.230 

3057.775 

3163.176 

3268.713 

3374.375 

3480.154 

491.275 

489.204 

486.765 

483.999 

480.890 

2920.837 

2988.405 

3055.971 

3123.553 

3191.354 

−42.379 

−42.188 

−42.006 

−41.834 

−41.674 

4100 

4200 

4300 

4400 

4500 

1059.389 

1060.364 

1061.276 

1062.129 

1062.928 

2713.414 

2738.955 

2763.917 

2788.325 

2812.203 

1838.770 

1859.900 

1880.635 

1900.988 

1920.973 

3586.041 

3692.029 

3798.112 

3904.283 

4010.536 

477.401 

473.561 

469.356 

464.795 

459.892 

3259.159 

3327.046 

3394.936 

3463.022 

3531.273 

−41.521 

−41.377 

−41.239 

−41.110 

−40.989 

4600 

4700 

4800 

4900 

5000 

1063.677 

1064.381 

1065.043 

1065.666 

1066.254 

2835.573 

2858.456 

2880.872 

2902.839 

2924.374 

1940.602 

1959.888 

1978.843 

1997.476 

2015.800 

4116.866 

4223.270 

4329.741 

4436.277 

4542.873 

454.595 

448.918 

442.909 

436.493 

429.765 

3599.646 

3668.021 

3736.630 

3805.228 

3874.153 

−40.874 

−40.765 

−40.662 

−40.563 

−40.472 

727
 
3.356. Naphtho[2,1,8-def]picene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-39-4 

Point Group: C1 

Length: 15.90 Å 

Width: 10.46 Å 

Breadth: 4.936 Å 

L/B Ratio: 1.521 

Cartesian coordinates:

C 2.9703 3.2193 -0.3007 C 0.4778 -1.2211 -0.1674 H 1.3406 4.5204 -0.8261

C 0.6832 2.4908 -0.5270 C -0.4486 -2.2788 -0.3326 H 5.4614 2.4026 0.2361

C 1.6445 3.4989 -0.5736 C -1.7924 -2.0369 -0.3655 H 6.1961 0.0468 0.5228

C 3.3588 1.8971 -0.0443 C -1.3817 0.3265 0.0720 H 5.6825 -2.3463 0.4653

C 4.7426 1.5763 0.1895 C -2.2856 -0.7342 -0.1218 H 4.0310 -4.1882 0.2243

C 5.1437 0.2943 0.3428 C -3.2549 1.7924 0.6398 H 1.6278 -3.6857 -0.1108

C 4.1972 -0.7857 0.2548 C -1.9221 1.5829 0.5132 H -0.0663 -3.3050 -0.4440

C 4.6203 -2.1207 0.3181 C -4.1931 0.7574 0.3271 H -2.5107 -2.8514 -0.5447

C 3.6992 -3.1453 0.1843 C -3.7119 -0.5095 -0.0417 H -3.6407 2.7564 0.9914

C 2.3484 -2.8612 -0.0016 C -4.6438 -1.5338 -0.3260 H -1.2268 2.3920 0.7758

C 2.3914 0.8692 -0.0372 C -5.9954 -1.2929 -0.2527 H -4.2643 -2.5278 -0.6074

C 2.8282 -0.4928 0.0771 C -6.4708 -0.0208 0.1118 H -6.7111 -2.0903 -0.4778

C 1.8926 -1.5433 -0.0454 C -5.5845 0.9901 0.4001 H -7.5500 0.1560 0.1646

C 1.0149 1.1758 -0.1988 H 3.7209 4.0174 -0.3047 H -5.9450 1.9839 0.6885

C 0.0257 0.1026 -0.0942 H -0.3584 2.7573 -0.7528

728
 
Table 3.356: Table of thermodynamic data as a function of temperature for Naphtho[2,1,8­

def]picene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.554 460.830 460.830 ∞

100 111.370 354.293 801.265 −44.697 487.625 535.443 −279.681 

200 223.662 464.043 605.154 −28.222 473.420 588.930 −153.810 

250 288.642 520.883 582.586 −15.426 466.761 618.578 −129.242 

298.15 351.933 577.147 577.147 0.000 460.830 648.370 −113.589 

300 354.336 579.332 577.154 0.653 460.612 649.532 −113.091 

350 417.529 638.747 581.702 19.966 455.144 681.464 −101.701 

400 476.174 698.386 592.561 42.330 450.396 714.119 −93.252 

450 529.333 757.596 607.616 67.491 446.285 747.335 −86.747 

500 576.872 815.875 625.537 95.169 442.723 781.002 −81.589 

600 656.607 928.388 666.719 157.002 436.940 849.231 −73.931 

700 719.656 1034.525 711.761 225.935 432.725 918.306 −68.523 

800 770.203 1134.041 758.394 300.517 429.896 987.873 −64.500 

900 811.377 1227.214 805.366 379.664 428.270 1057.714 −61.387 

1000 845.379 1314.517 851.962 462.554 427.685 1127.692 −58.903 

1100 873.765 1396.461 897.776 548.553 427.939 1197.697 −56.873 

1200 897.669 1473.542 942.577 637.158 428.893 1267.627 −55.177 

1300 917.945 1546.217 986.243 727.966 430.360 1337.469 −53.739 

1400 935.254 1614.894 1028.716 820.648 432.211 1407.185 −52.502 

1500 950.116 1679.939 1069.982 914.936 434.362 1476.761 −51.424 

1600 962.946 1741.678 1110.050 1010.604 436.682 1546.177 −50.476 

1700 974.079 1800.398 1148.946 1107.468 439.099 1615.421 −49.635 

1800 983.784 1856.356 1186.704 1205.372 441.535 1684.587 −48.884 

1900 992.286 1909.779 1223.366 1304.185 443.959 1753.563 −48.208 

2000 999.766 1960.871 1258.973 1403.796 446.318 1822.441 −47.596 

2100 1006.375 2009.813 1293.570 1504.109 448.532 1891.188 −47.040 

2200 1012.237 2056.767 1327.201 1605.046 450.600 1959.837 −46.531 

2300 1017.457 2101.880 1359.908 1706.535 452.518 2028.394 −46.065 

2400 1022.123 2145.283 1391.734 1808.519 454.213 2096.823 −45.635 

2500 1026.307 2187.095 1422.717 1910.944 455.698 2165.301 −45.241 

2600 1030.072 2227.422 1452.896 2013.766 456.936 2233.605 −44.873 

2700 1033.471 2266.362 1482.308 2116.946 457.932 2301.941 −44.533 

2800 1036.548 2304.003 1510.986 2220.449 458.660 2370.267 −44.217 

2900 1039.341 2340.427 1538.962 2324.246 459.088 2438.517 −43.922 

3000 1041.884 2375.705 1566.269 2428.309 459.264 2506.783 −43.646 

3100 1044.206 2409.907 1592.934 2532.616 459.106 2574.971 −43.387 

3200 1046.330 2443.093 1618.986 2637.144 458.658 2643.243 −43.146 

3300 1048.278 2475.321 1644.449 2741.876 457.902 2711.575 −42.920 

3400 1050.068 2506.642 1669.350 2846.794 456.809 2779.845 −42.706 

3500 1051.718 2537.105 1693.709 2951.885 455.383 2848.134 −42.505 

3600 1053.240 2566.754 1717.551 3057.134 453.648 2916.558 −42.317 

3700 1054.648 2595.632 1740.894 3162.529 451.571 2985.052 −42.141 

3800 1055.953 2623.775 1763.759 3268.060 449.126 3053.545 −41.973 

3900 1057.164 2651.219 1786.164 3373.716 446.355 3122.053 −41.814 

4000 1058.290 2677.999 1808.126 3479.490 443.240 3190.781 −41.666 

4100 1059.338 2704.144 1829.663 3585.372 439.746 3259.513 −41.526 

4200 1060.316 2729.683 1850.789 3691.355 435.901 3328.327 −41.393 

4300 1061.230 2754.644 1871.520 3797.433 431.691 3397.144 −41.266 

4400 1062.085 2779.051 1891.869 3903.599 427.125 3466.158 −41.148 

4500 1062.885 2802.928 1911.851 4009.848 422.218 3535.336 −41.036 

4600 1063.636 2826.297 1931.477 4116.174 416.917 3604.637 −40.931 

4700 1064.342 2849.180 1950.760 4222.574 411.236 3673.940 −40.830 

4800 1065.005 2871.595 1969.711 4329.041 405.224 3743.476 −40.736 

4900 1065.630 2893.561 1988.342 4435.573 398.804 3813.002 −40.646 

5000 1066.219 2915.096 2006.662 4542.166 392.072 3882.855 −40.563 

729
 
3.357. Dibenzo[fg,ij]pentaphene
 

Other names: Dibenzo[b,n]perylene 

2,3,10,11-Dibenzoperylene 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 197-69-3 

Point Group: C2v 

Length: 15.90 Å 

Width: 10.44 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.524 

Cartesian coordinates:

C 3.5664 2.8709 0.0000 C -3.5753 0.4372 0.0000 H -5.5361 -0.4797 0.0000

C 2.8635 1.6454 0.0000 C -2.8622 1.6476 0.0000 H -2.9995 3.8129 0.0000

C 3.5757 0.4344 0.0000 C -1.4319 1.6279 0.0000 H -0.8939 2.5900 0.0000

C 4.9870 0.4702 0.0000 C -4.9865 0.4741 0.0000 H 0.8886 -4.1817 0.0000

C 5.6573 1.6716 0.0000 C -5.6560 1.6761 0.0000 H 3.3723 -4.1887 0.0000

C 4.9421 2.8812 0.0000 C -4.9398 2.8851 0.0000 H 4.6323 -2.0352 0.0000

C 2.8456 -0.8142 0.0000 C -3.5641 2.8737 0.0000 H 0.8960 2.5893 0.0000

C 1.4370 -0.8038 0.0000 C 3.5315 -2.0458 0.0000 H -4.6339 -2.0313 0.0000

C 0.7321 0.4546 0.0000 C 2.8364 -3.2340 0.0000 H -3.3757 -4.1860 0.0000

C 1.4332 1.6267 0.0000 C 1.4378 -3.2277 0.0000 H -0.8919 -4.1810 0.0000

C 0.7308 -2.0333 0.0000 C -1.4404 -3.2266 0.0000 H 5.5358 -0.4840 0.0000

C -0.7324 -2.0327 0.0000 C -2.8390 -3.2317 0.0000 H 6.7520 1.6928 0.0000

C -1.4376 -0.8027 0.0000 C -3.5332 -2.0429 0.0000 H 5.4884 3.8300 0.0000

C -0.7317 0.4551 0.0000 H -5.4854 3.8343 0.0000 H 3.0025 3.8105 0.0000

C -2.8463 -0.8119 0.0000 H -6.7506 1.6981 0.0000

730
 
Table 3.357: Table of thermodynamic data as a function of temperature for Dibenzo[fg,ij]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.094 459.745 459.745 ∞

100 114.556 358.183 807.641 −44.946 486.291 533.720 −278.781 

200 224.722 469.566 610.807 −28.248 472.308 586.714 −153.231 

250 288.835 526.543 588.230 −15.422 465.679 616.081 −128.720 

298.15 351.626 582.794 582.794 0.000 459.745 645.601 −113.104 

300 354.014 584.977 582.801 0.653 459.525 646.753 −112.607 

350 416.930 644.319 587.344 19.941 454.034 678.404 −101.244 

400 475.439 703.868 598.189 42.272 449.252 710.782 −92.817 

450 528.544 762.988 613.222 67.395 445.103 743.727 −86.328 

500 576.075 821.183 631.118 95.033 441.501 777.126 −81.184 

600 655.861 933.555 672.242 156.788 435.640 844.831 −73.548 

700 718.989 1039.582 717.224 225.650 431.355 913.396 −68.157 

800 769.616 1139.014 763.802 300.170 428.463 982.461 −64.147 

900 810.862 1232.123 810.721 379.262 426.782 1051.808 −61.044 

1000 844.926 1319.374 857.271 462.104 426.148 1121.298 −58.569 

1100 873.365 1401.278 903.041 548.060 426.361 1190.819 −56.546 

1200 897.313 1478.326 947.804 636.627 427.276 1260.270 −54.857 

1300 917.629 1550.974 991.434 727.402 428.710 1329.634 −53.424 

1400 934.971 1619.629 1033.876 820.054 430.531 1398.876 −52.192 

1500 949.862 1684.656 1075.113 914.314 432.655 1467.980 −51.119 

1600 962.716 1746.379 1115.154 1009.959 434.951 1536.925 −50.174 

1700 973.870 1805.085 1154.026 1106.801 437.346 1605.699 −49.336 

1800 983.595 1861.032 1191.762 1204.685 439.762 1674.396 −48.589 

1900 992.113 1914.445 1228.403 1303.480 442.168 1742.906 −47.915 

2000 999.607 1965.529 1263.992 1403.074 444.510 1811.317 −47.306 

2100 1006.229 2014.463 1298.572 1503.372 446.709 1879.599 −46.752 

2200 1012.102 2061.411 1332.186 1604.294 448.763 1947.783 −46.245 

2300 1017.333 2106.518 1364.879 1705.771 450.668 2015.876 −45.781 

2400 1022.007 2149.916 1396.690 1807.743 452.351 2083.841 −45.353 

2500 1026.200 2191.723 1427.661 1910.157 453.825 2151.857 −44.960 

2600 1029.972 2232.046 1457.828 2012.969 455.053 2219.698 −44.593 

2700 1033.378 2270.983 1487.228 2116.139 456.039 2287.572 −44.255 

2800 1036.460 2308.621 1515.895 2219.633 456.758 2355.435 −43.940 

2900 1039.259 2345.041 1543.861 2323.421 457.178 2423.224 −43.646 

3000 1041.808 2380.317 1571.158 2427.477 457.345 2491.029 −43.372 

3100 1044.134 2414.517 1597.815 2531.776 457.180 2558.755 −43.114 

3200 1046.262 2447.701 1623.858 2636.297 456.726 2626.567 −42.873 

3300 1048.214 2479.926 1649.313 2741.022 455.963 2694.438 −42.649 

3400 1050.008 2511.245 1674.206 2845.934 454.863 2762.248 −42.436 

3500 1051.660 2541.707 1698.558 2951.019 453.432 2830.076 −42.236 

3600 1053.186 2571.355 1722.393 3056.262 451.691 2898.040 −42.049 

3700 1054.597 2600.230 1745.730 3161.652 449.609 2966.074 −41.873 

3800 1055.904 2628.372 1768.588 3267.178 447.159 3034.107 −41.706 

3900 1057.117 2655.816 1790.987 3372.830 444.383 3102.156 −41.548 

4000 1058.245 2682.594 1812.944 3478.599 441.263 3170.424 −41.401 

4100 1059.296 2708.738 1834.475 3584.476 437.765 3238.697 −41.261 

4200 1060.276 2734.276 1855.596 3690.455 433.916 3307.052 −41.128 

4300 1061.191 2759.236 1876.322 3796.529 429.702 3375.409 −41.002 

4400 1062.047 2783.642 1896.667 3902.692 425.132 3443.964 −40.884 

4500 1062.850 2807.518 1916.643 4008.937 420.222 3512.684 −40.773 

4600 1063.602 2830.887 1936.265 4115.260 414.917 3581.525 −40.669 

4700 1064.309 2853.769 1955.544 4221.656 409.233 3650.369 −40.568 

4800 1064.974 2876.183 1974.491 4328.120 403.217 3719.446 −40.475 

4900 1065.600 2898.148 1993.118 4434.649 396.794 3788.513 −40.385 

5000 1066.190 2919.682 2011.435 4541.239 390.060 3857.908 −40.302 

731
 
3.358. Dibenzo[de,st]pentacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 14147-38-7 

Point Group: Cs 

Length: 16.74 Å 

Width: 10.81 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.549 

Cartesian coordinates:

C 2.1848 2.6640 0.0000 C 0.4424 -3.5822 0.0000 H 3.5248 4.3632 0.0000

C 4.5898 2.5020 0.0000 C 1.6955 -2.9702 0.0000 H 4.2181 -2.8016 0.0000

C 3.4571 3.2703 0.0000 C 1.8106 -1.5835 0.0000 H 6.4495 -1.7155 0.0000

C 4.4911 1.0849 0.0000 C -1.8308 -0.6015 0.0000 H 6.6410 0.7654 0.0000

C 4.2859 -1.7028 0.0000 C -1.7119 0.8163 0.0000 H -0.3327 2.5128 0.0000

C 5.5529 -1.0870 0.0000 C -2.8504 1.6111 0.0000 H -1.6971 -3.2829 0.0000

C 5.6593 0.2783 0.0000 C -3.0923 -1.1784 0.0000 H 0.3714 -4.6748 0.0000

C 3.2192 0.4729 0.0000 C -4.2514 -0.3825 0.0000 H 2.6085 -3.5853 0.0000

C 2.0503 1.2907 0.0000 C -4.1294 1.0277 0.0000 H -2.7580 2.7042 0.0000

C 3.1291 -0.9504 0.0000 C -5.3125 1.8276 0.0000 H -3.1839 -2.2765 0.0000

C 0.7301 0.6602 0.0000 C -6.5425 1.2389 0.0000 H -5.2088 2.9185 0.0000

C -0.4039 1.4126 0.0000 C -6.6648 -0.1765 0.0000 H -7.4529 1.8472 0.0000

C 0.6426 -0.7860 0.0000 C -5.5539 -0.9675 0.0000 H -7.6660 -0.6197 0.0000

C -0.6207 -1.4077 0.0000 H 1.2836 3.2965 0.0000 H -5.6390 -2.0600 0.0000

C -0.7025 -2.8110 0.0000 H 5.5832 2.9646 0.0000

732
 
Table 3.358: Table of thermodynamic data as a function of temperature for Dibenzo[de,st]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.231 468.512 468.512 ∞

100 114.291 372.693 822.442 −44.975 495.029 541.007 −282.587 

200 224.890 483.945 625.413 −28.294 481.030 592.560 −154.758 

250 289.326 540.996 602.796 −15.450 474.418 621.207 −129.791 

298.15 352.286 597.351 597.351 0.000 468.512 650.028 −113.880 

300 354.679 599.537 597.357 0.654 468.294 651.153 −113.373 

350 417.651 658.987 601.909 19.977 462.837 682.073 −101.792 

400 476.149 718.632 612.773 42.344 458.092 713.716 −93.200 

450 529.213 777.834 627.831 67.501 453.977 745.920 −86.582 

500 576.693 836.097 645.754 95.172 450.408 778.575 −81.336 

600 656.383 948.572 686.933 156.983 444.603 844.784 −73.543 

700 719.439 1054.674 731.968 225.894 440.366 911.843 −68.041 

800 770.014 1154.163 778.592 300.456 437.516 979.396 −63.947 

900 811.222 1247.316 825.554 379.586 435.874 1047.225 −60.778 

1000 845.255 1334.604 872.142 462.462 435.274 1115.194 −58.251 

1100 873.668 1416.538 917.947 548.450 435.518 1183.191 −56.184 

1200 897.594 1493.612 962.739 637.047 436.463 1251.114 −54.458 

1300 917.889 1566.281 1006.397 727.848 437.924 1318.949 −52.995 

1400 935.212 1634.954 1048.864 820.526 439.769 1386.659 −51.736 

1500 950.085 1699.997 1090.124 914.809 441.917 1454.229 −50.640 

1600 962.924 1761.734 1130.187 1010.475 444.235 1521.640 −49.675 

1700 974.062 1820.453 1169.078 1107.337 446.649 1588.878 −48.819 

1800 983.773 1876.410 1206.832 1205.240 449.084 1656.038 −48.056 

1900 992.279 1929.833 1243.490 1304.052 451.508 1723.009 −47.368 

2000 999.762 1980.924 1279.093 1403.661 453.865 1789.881 −46.746 

2100 1006.373 2029.866 1313.687 1503.975 456.079 1856.624 −46.180 

2200 1012.237 2076.820 1347.315 1604.911 458.147 1923.267 −45.663 

2300 1017.459 2121.934 1380.020 1706.401 460.065 1989.819 −45.189 

2400 1022.125 2165.337 1411.843 1808.384 461.760 2056.242 −44.752 

2500 1026.310 2207.148 1442.824 1910.810 463.246 2122.715 −44.351 

2600 1030.076 2247.475 1473.001 2013.632 464.484 2189.014 −43.977 

2700 1033.475 2286.416 1502.411 2116.813 465.481 2255.344 −43.631 

2800 1036.552 2324.057 1531.087 2220.317 466.209 2321.665 −43.310 

2900 1039.346 2360.481 1559.062 2324.114 466.638 2387.909 −43.010 

3000 1041.889 2395.760 1586.367 2428.178 466.813 2454.171 −42.730 

3100 1044.211 2429.961 1613.031 2532.484 466.656 2520.352 −42.467 

3200 1046.335 2463.148 1639.081 2637.013 466.209 2586.619 −42.221 

3300 1048.283 2495.376 1664.544 2741.745 465.453 2652.946 −41.992 

3400 1050.073 2526.697 1689.443 2846.664 464.360 2719.210 −41.775 

3500 1051.723 2557.160 1713.801 2951.755 462.935 2785.493 −41.570 

3600 1053.245 2586.810 1737.642 3057.005 461.201 2851.912 −41.379 

3700 1054.653 2615.687 1760.984 3162.401 459.125 2918.400 −41.200 

3800 1055.958 2643.830 1783.848 3267.932 456.680 2984.888 −41.029 

3900 1057.168 2671.275 1806.252 3373.589 453.909 3051.391 −40.868 

4000 1058.294 2698.055 1828.214 3479.363 450.795 3118.113 −40.718 

4100 1059.343 2724.200 1849.750 3585.245 447.301 3184.840 −40.575 

4200 1060.320 2749.739 1870.875 3691.229 443.457 3251.648 −40.439 

4300 1061.234 2774.700 1891.605 3797.307 439.247 3318.459 −40.310 

4400 1062.089 2799.107 1911.954 3903.474 434.682 3385.467 −40.190 

4500 1062.889 2822.984 1931.935 4009.723 429.775 3452.640 −40.076 

4600 1063.640 2846.354 1951.560 4116.050 424.474 3519.935 −39.969 

4700 1064.345 2869.236 1970.843 4222.450 418.794 3587.232 −39.867 

4800 1065.009 2891.651 1989.793 4328.918 412.782 3654.763 −39.771 

4900 1065.633 2913.617 2008.424 4435.450 406.362 3722.283 −39.679 

5000 1066.222 2935.152 2026.743 4542.043 399.631 3790.131 −39.594 

733
 
3.359. Naphtho[2,1-b]perylene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-43-0 

Point Group: C1 

Length: 16.22 Å 

Width: 10.28 Å 

Breadth: 4.967 Å 

L/B Ratio: 1.577 

Cartesian coordinates:

C -5.1316 1.7850 -0.1764 C -0.7595 -0.8626 0.1018 H -3.4977 3.2016 0.0389

C -5.5001 0.4689 -0.2618 C 0.2067 -1.8232 0.2192 H -5.9408 -2.1820 -0.3948

C -3.7752 2.1388 -0.0340 C 0.9893 0.8736 0.2141 H -4.1972 -3.9541 -0.2872

C -4.5150 -0.5520 -0.2084 C 2.0044 -0.1545 0.1183 H -1.8006 -3.3443 -0.0491

C -4.8817 -1.9218 -0.2879 C 1.5885 -1.4837 0.2523 H 2.3527 2.5232 0.6197

C -3.9214 -2.8960 -0.2296 C 2.5360 -2.5426 0.4220 H 0.6018 4.2422 0.7093

C -2.5617 -2.5503 -0.0961 C 3.8665 -2.2854 0.4009 H -1.7870 3.6390 0.3507

C -2.7901 1.1737 0.0184 C 3.4155 0.0854 -0.1044 H -0.0835 -2.8862 0.2590

C -3.1549 -0.2014 -0.0719 C 4.3334 -0.9690 0.0948 H 2.1610 -3.5593 0.5879

C -2.1690 -1.2296 -0.0214 C 5.7227 -0.7516 -0.0635 H 4.6014 -3.0790 0.5776

C -1.3794 1.5333 0.1642 C 6.1945 0.4673 -0.4819 H 6.4157 -1.5764 0.1394

C 1.3062 2.2309 0.4578 C 5.2844 1.4973 -0.7767 H 7.2685 0.6397 -0.6050

C 0.3324 3.1982 0.5176 C 3.9361 1.3090 -0.5935 H 5.6595 2.4519 -1.1603

C -1.0129 2.8565 0.3380 H -5.8858 2.5779 -0.2165 H 3.2482 2.1262 -0.8495

C -0.3794 0.5214 0.1426 H -6.5530 0.1858 -0.3713

734
 
Table 3.359: Table of thermodynamic data as a function of temperature for Naphtho[2,1-b]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.781 483.951 483.951 ∞

100 112.637 359.456 807.428 −44.797 510.646 557.947 −291.436 

200 224.085 469.864 611.027 −28.233 496.530 610.876 −159.541 

250 288.717 526.758 588.455 −15.424 489.883 640.231 −133.766 

298.15 351.816 583.017 583.017 0.000 483.951 669.741 −117.333 

300 354.214 585.201 583.024 0.653 483.732 670.892 −116.810 

350 417.310 644.589 587.570 19.956 478.255 702.531 −104.845 

400 475.916 704.196 598.424 42.309 473.495 734.894 −95.965 

450 529.066 763.375 613.471 67.457 469.372 767.821 −89.125 

500 576.610 821.626 631.383 95.122 465.796 801.199 −83.699 

600 656.372 934.094 672.545 156.929 459.988 868.856 −75.639 

700 719.450 1040.196 717.567 225.840 455.751 937.362 −69.945 

800 770.022 1139.686 764.182 300.403 452.902 1006.363 −65.707 

900 811.217 1232.840 811.136 379.533 451.260 1075.640 −62.427 

1000 845.237 1320.126 857.718 462.408 450.659 1145.057 −59.810 

1100 873.637 1402.057 903.518 548.394 450.900 1214.501 −57.671 

1200 897.553 1479.128 948.306 636.987 451.841 1283.873 −55.884 

1300 917.841 1551.794 991.960 727.783 453.298 1353.156 −54.369 

1400 935.160 1620.463 1034.424 820.456 455.139 1422.316 −53.066 

1500 950.030 1685.503 1075.680 914.734 457.281 1491.335 −51.932 

1600 962.868 1747.236 1115.740 1010.394 459.593 1560.195 −50.934 

1700 974.006 1805.952 1154.627 1107.251 462.002 1628.883 −50.048 

1800 983.718 1861.905 1192.379 1205.148 464.431 1697.493 −49.259 

1900 992.225 1915.325 1229.033 1303.954 466.849 1765.915 −48.547 

2000 999.710 1966.414 1264.634 1403.559 469.202 1834.238 −47.904 

2100 1006.322 2015.353 1299.226 1503.867 471.410 1902.432 −47.319 

2200 1012.189 2062.305 1332.852 1604.799 473.474 1970.526 −46.785 

2300 1017.412 2107.416 1365.554 1706.284 475.387 2038.530 −46.296 

2400 1022.081 2150.818 1397.375 1808.263 477.077 2106.405 −45.844 

2500 1026.268 2192.627 1428.354 1910.684 478.559 2174.330 −45.429 

2600 1030.036 2232.953 1458.529 2013.502 479.793 2242.081 −45.043 

2700 1033.436 2271.892 1487.937 2116.679 480.786 2309.863 −44.686 

2800 1036.515 2309.532 1516.611 2220.179 481.510 2377.636 −44.354 

2900 1039.311 2345.954 1544.584 2323.972 481.935 2445.333 −44.044 

3000 1041.856 2381.232 1571.888 2428.033 482.108 2513.047 −43.755 

3100 1044.179 2415.433 1598.550 2532.336 481.947 2580.682 −43.483 

3200 1046.304 2448.618 1624.599 2636.862 481.497 2648.402 −43.230 

3300 1048.254 2480.845 1650.060 2741.591 480.738 2716.181 −42.993 

3400 1050.046 2512.165 1674.957 2846.507 479.642 2783.899 −42.769 

3500 1051.696 2542.628 1699.315 2951.596 478.215 2851.635 −42.557 

3600 1053.220 2572.277 1723.154 3056.842 476.477 2919.507 −42.360 

3700 1054.629 2601.153 1746.495 3162.236 474.399 2987.449 −42.174 

3800 1055.934 2629.296 1769.358 3267.765 471.952 3055.390 −41.998 

3900 1057.146 2656.740 1791.761 3373.420 469.178 3123.346 −41.832 

4000 1058.273 2683.519 1813.721 3479.191 466.062 3191.521 −41.676 

4100 1059.322 2709.664 1835.256 3585.072 462.566 3259.702 −41.528 

4200 1060.301 2735.203 1856.380 3691.053 458.720 3327.964 −41.388 

4300 1061.215 2760.163 1877.110 3797.130 454.508 3396.229 −41.255 

4400 1062.070 2784.570 1897.457 3903.294 449.941 3464.691 −41.130 

4500 1062.872 2808.446 1917.437 4009.542 445.033 3533.318 −41.013 

4600 1063.623 2831.816 1937.062 4115.867 439.730 3602.066 −40.902 

4700 1064.329 2854.698 1956.343 4222.265 434.048 3670.817 −40.796 

4800 1064.993 2877.113 1975.293 4328.732 428.034 3739.801 −40.696 

4900 1065.618 2899.078 1993.923 4435.262 421.613 3808.775 −40.601 

5000 1066.208 2920.613 2012.242 4541.854 414.881 3878.077 −40.513 

735
 
3.360. Dibenzo[a,pqr]picene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-40-7 

Point Group: C1 

Length: 16.26 Å 

Width: 10.14 Å 

Breadth: 5.029 Å 

L/B Ratio: 1.603 

Cartesian coordinates:

C -5.2788 1.7368 -0.1589 C -0.0141 -1.4460 0.0654 H -6.3008 -1.4608 0.4452

C -6.1310 0.6571 0.0790 C 0.5237 -2.7690 0.0853 H -4.3601 -2.9881 0.5672

C -5.6248 -0.6177 0.2636 C 1.8521 -2.9749 -0.0937 H -1.9066 -3.3499 0.4603

C -4.2393 -0.8406 0.2177 C 2.2893 -0.5554 -0.0409 H 0.9363 1.7945 -0.4961

C -3.6766 -2.1494 0.3920 C 2.7512 -1.8690 -0.1826 H -0.9701 3.2731 -0.7045

C -2.3358 -2.3439 0.3365 C 4.1342 -2.1464 -0.4184 H -3.4211 3.6342 -0.6225

C -1.4266 -1.2529 0.1185 C 5.0418 -1.1403 -0.4572 H -0.1711 -3.6132 0.2104

C 0.2829 0.9334 -0.2926 C 3.2827 0.4873 0.1203 H 2.2604 -3.9907 -0.1511

C -3.9009 1.5453 -0.2084 C 4.6382 0.1954 -0.1464 H 4.4386 -3.1863 -0.5855

C -3.3709 0.2465 -0.0122 C 5.6233 1.2070 -0.0512 H 6.0960 -1.3346 -0.6854

C -1.9555 0.0326 -0.0519 C 5.2884 2.4687 0.3721 H 6.6612 0.9630 -0.3059

C -1.0829 1.1318 -0.2871 C 3.9592 2.7461 0.7357 H 6.0473 3.2540 0.4471

C -1.6566 2.4416 -0.5064 C 2.9879 1.7824 0.6133 H 3.7045 3.7378 1.1242

C -2.9909 2.6386 -0.4633 H -5.6963 2.7389 -0.3087 H 1.9621 2.0237 0.9240

C 0.8562 -0.3398 -0.0647 H -7.2127 0.8243 0.1170

736
 
Table 3.360: Table of thermodynamic data as a function of temperature for Dibenzo[a,pqr]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.422 462.134 462.134 ∞

100 110.591 353.173 799.453 −44.628 488.998 536.927 −280.456 

200 223.337 462.484 603.553 −28.214 474.732 590.553 −154.234 

250 288.577 519.281 580.987 −15.426 468.063 620.281 −129.598 

298.15 352.014 575.548 575.548 0.000 462.134 650.150 −113.901 

300 354.421 577.733 575.555 0.653 461.915 651.315 −113.402 

350 417.678 637.167 580.104 19.972 456.453 683.327 −101.979 

400 476.339 696.827 590.967 42.344 451.714 716.059 −93.506 

450 529.493 756.057 606.027 67.513 447.611 749.354 −86.981 

500 577.018 814.352 623.954 95.199 444.057 783.097 −81.808 

600 656.734 926.890 665.148 157.045 438.287 851.477 −74.126 

700 719.778 1033.045 710.201 225.991 434.084 920.701 −68.702 

800 770.329 1132.578 756.846 300.586 431.267 990.415 −64.666 

900 811.511 1225.767 803.828 379.745 429.655 1060.401 −61.543 

1000 845.520 1313.084 850.434 462.649 429.083 1130.523 −59.051 

1100 873.909 1395.041 896.257 548.662 429.352 1200.671 −57.014 

1200 897.814 1472.135 941.067 637.282 430.320 1270.743 −55.313 

1300 918.088 1544.821 984.741 728.104 431.802 1340.724 −53.870 

1400 935.394 1613.509 1027.222 820.801 433.667 1410.580 −52.628 

1500 950.252 1678.564 1068.496 915.102 435.831 1480.294 −51.547 

1600 963.076 1740.311 1108.571 1010.784 438.165 1549.847 −50.596 

1700 974.202 1799.039 1147.474 1107.660 440.594 1619.226 −49.752 

1800 983.902 1855.003 1185.239 1205.577 443.042 1688.528 −48.999 

1900 992.398 1908.433 1221.906 1304.401 445.478 1757.639 −48.320 

2000 999.872 1959.530 1257.519 1404.022 447.848 1826.651 −47.706 

2100 1006.474 2008.477 1292.122 1504.346 450.072 1895.533 −47.148 

2200 1012.331 2055.436 1325.758 1605.292 452.150 1964.315 −46.638 

2300 1017.546 2100.553 1358.470 1706.791 454.077 2033.005 −46.170 

2400 1022.207 2143.960 1390.301 1808.783 455.781 2101.566 −45.738 

2500 1026.386 2185.775 1421.288 1911.216 457.274 2170.177 −45.342 

2600 1030.147 2226.105 1451.472 2014.046 458.520 2238.612 −44.973 

2700 1033.542 2265.048 1480.887 2117.234 459.523 2307.079 −44.632 

2800 1036.615 2302.692 1509.569 2220.744 460.258 2375.536 −44.315 

2900 1039.405 2339.117 1537.549 2324.547 460.693 2443.917 −44.019 

3000 1041.945 2374.398 1564.860 2428.617 460.874 2512.315 −43.742 

3100 1044.263 2408.602 1591.528 2532.929 460.722 2580.633 −43.482 

3200 1046.384 2441.790 1617.583 2637.463 460.280 2649.036 −43.240 

3300 1048.330 2474.019 1643.049 2742.200 459.529 2717.498 −43.014 

3400 1050.118 2505.342 1667.953 2847.123 458.441 2785.898 −42.799 

3500 1051.765 2535.806 1692.315 2952.219 457.020 2854.316 −42.597 

3600 1053.285 2565.457 1716.159 3057.472 455.290 2922.870 −42.409 

3700 1054.691 2594.335 1739.505 3162.872 453.217 2991.494 −42.231 

3800 1055.994 2622.480 1762.372 3268.407 450.776 3060.117 −42.063 

3900 1057.203 2649.925 1784.780 3374.067 448.009 3128.755 −41.904 

4000 1058.327 2676.706 1806.745 3479.844 444.898 3197.611 −41.756 

4100 1059.374 2702.852 1828.283 3585.730 441.408 3266.473 −41.615 

4200 1060.350 2728.392 1849.412 3691.717 437.566 3335.416 −41.481 

4300 1061.263 2753.353 1870.144 3797.798 433.360 3404.362 −41.354 

4400 1062.116 2777.761 1890.496 3903.967 428.797 3473.505 −41.235 

4500 1062.915 2801.639 1910.479 4010.219 423.893 3542.813 −41.123 

4600 1063.665 2825.009 1930.107 4116.549 418.594 3612.242 −41.017 

4700 1064.370 2847.892 1949.392 4222.951 412.917 3681.674 −40.916 

4800 1065.032 2870.307 1968.345 4329.421 406.907 3751.339 −40.822 

4900 1065.656 2892.274 1986.977 4435.956 400.490 3820.993 −40.731 

5000 1066.243 2913.809 2005.299 4542.551 393.761 3890.975 −40.648 

737
 
3.361. Dibenzo[fg,qr]pentacene
 

Other names: Dibenzo[b,k]perylene 

2,3,8,9-Dibenzoperylene 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 197-74-0 

Point Group: C2h 

Length: 16.59 Å 

Width: 10.33 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.606 

Cartesian coordinates:

C 1.1906 -0.8191 0.0000 C -2.5692 -1.2241 0.0000 H 1.6202 4.5054 0.0000

C 2.3212 -1.5851 0.0000 C 3.7584 0.4014 0.0000 H -0.6280 3.4482 0.0000

C 1.2972 0.6193 0.0000 C 3.6249 -0.9971 0.0000 H -3.6725 -3.0860 0.0000

C 2.5692 1.2241 0.0000 C 4.7803 -1.8106 0.0000 H -1.6202 -4.5053 0.0000

C 2.6703 2.6308 0.0000 C 6.0312 -1.2384 0.0000 H 0.6280 -3.4482 0.0000

C 1.5385 3.4135 0.0000 C 6.1680 0.1604 0.0000 H -2.2418 2.6845 0.0000

C 0.2733 2.8162 0.0000 C 5.0527 0.9657 0.0000 H 4.6665 -2.9005 0.0000

C 0.1372 1.4351 0.0000 C -3.7583 -0.4014 0.0000 H 6.9275 -1.8671 0.0000

C -0.1372 -1.4350 0.0000 C -3.6249 0.9971 0.0000 H 7.1690 0.6039 0.0000

C -2.6703 -2.6307 0.0000 C -4.7803 1.8105 0.0000 H 5.1467 2.0624 0.0000

C -1.5385 -3.4135 0.0000 C -6.0312 1.2383 0.0000 H -4.6665 2.9005 0.0000

C -0.2734 -2.8161 0.0000 C -6.1679 -0.1605 0.0000 H -6.9275 1.8670 0.0000

C -1.2972 -0.6192 0.0000 C -5.0526 -0.9657 0.0000 H -7.1689 -0.6040 0.0000

C -1.1906 0.8191 0.0000 H 2.2418 -2.6845 0.0000 H -5.1465 -2.0624 0.0000

C -2.3212 1.5851 0.0000 H 3.6725 3.0861 0.0000

738
 
Table 3.361: Table of thermodynamic data as a function of temperature for Dibenzo[fg,qr]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.276 458.173 458.173 ∞

100 115.293 362.470 812.518 −45.005 484.660 531.661 −277.705 

200 224.969 474.180 615.494 −28.263 470.722 584.205 −152.575 

250 288.977 531.199 592.907 −15.427 464.102 613.340 −128.148 

298.15 351.702 587.470 587.470 0.000 458.173 642.636 −112.585 

300 354.088 589.653 587.476 0.653 457.954 643.779 −112.089 

350 416.958 649.002 592.020 19.944 452.465 675.196 −100.765 

400 475.436 708.553 602.866 42.275 447.684 707.339 −92.367 

450 528.521 767.671 617.900 67.397 443.534 740.050 −85.901 

500 576.038 825.864 635.796 95.034 439.931 773.215 −80.776 

600 655.806 938.227 676.920 156.784 434.065 840.453 −73.166 

700 718.924 1044.245 721.901 225.641 429.774 908.551 −67.795 

800 769.544 1143.668 768.476 300.153 426.875 977.150 −63.800 

900 810.788 1236.768 815.392 379.238 425.187 1046.032 −60.709 

1000 844.851 1324.011 861.939 462.072 424.545 1115.058 −58.243 

1100 873.290 1405.907 907.707 548.021 424.750 1184.116 −56.228 

1200 897.241 1482.950 952.466 636.581 425.658 1253.104 −54.545 

1300 917.558 1555.591 996.093 727.348 427.085 1322.006 −53.118 

1400 934.904 1624.241 1038.531 819.994 428.899 1390.787 −51.890 

1500 949.798 1689.264 1079.765 914.247 431.016 1459.429 −50.821 

1600 962.656 1750.983 1119.804 1009.886 433.307 1527.914 −49.880 

1700 973.813 1809.686 1158.673 1106.722 435.695 1596.228 −49.045 

1800 983.541 1865.629 1196.406 1204.601 438.106 1664.465 −48.301 

1900 992.063 1919.040 1233.045 1303.390 440.507 1732.515 −47.629 

2000 999.560 1970.121 1268.631 1402.979 442.844 1800.467 −47.022 

2100 1006.184 2019.053 1303.209 1503.273 445.038 1868.290 −46.470 

2200 1012.061 2065.999 1336.821 1604.191 447.088 1936.015 −45.966 

2300 1017.294 2111.104 1369.511 1705.664 448.989 2003.650 −45.503 

2400 1021.971 2154.501 1401.321 1807.631 450.668 2071.156 −45.077 

2500 1026.165 2196.306 1432.289 1910.042 452.139 2138.714 −44.685 

2600 1029.940 2236.628 1462.455 2012.850 453.364 2206.097 −44.320 

2700 1033.347 2275.563 1491.853 2116.018 454.347 2273.512 −43.983 

2800 1036.431 2313.200 1520.518 2219.509 455.062 2340.918 −43.669 

2900 1039.232 2349.620 1548.484 2323.294 455.480 2408.248 −43.376 

3000 1041.782 2384.895 1575.779 2427.347 455.644 2475.596 −43.103 

3100 1044.109 2419.093 1602.434 2531.643 455.477 2542.864 −42.846 

3200 1046.239 2452.276 1628.476 2636.162 455.019 2610.218 −42.607 

3300 1048.192 2484.501 1653.930 2740.885 454.254 2677.632 −42.383 

3400 1049.987 2515.820 1678.821 2845.795 453.153 2744.984 −42.171 

3500 1051.640 2546.281 1703.173 2950.878 451.719 2812.355 −41.971 

3600 1053.167 2575.928 1727.006 3056.119 449.976 2879.862 −41.785 

3700 1054.578 2604.803 1750.342 3161.507 447.893 2947.438 −41.610 

3800 1055.886 2632.944 1773.199 3267.032 445.441 3015.014 −41.443 

3900 1057.101 2660.387 1795.597 3372.682 442.663 3082.606 −41.286 

4000 1058.229 2687.165 1817.553 3478.449 439.542 3150.417 −41.139 

4100 1059.281 2713.309 1839.083 3584.325 436.042 3218.233 −41.000 

4200 1060.261 2738.847 1860.203 3690.303 432.192 3286.130 −40.868 

4300 1061.177 2763.806 1880.928 3796.375 427.976 3354.031 −40.743 

4400 1062.034 2788.212 1901.272 3902.536 423.405 3422.128 −40.625 

4500 1062.837 2812.088 1921.248 4008.780 418.493 3490.391 −40.515 

4600 1063.590 2835.456 1940.869 4115.102 413.187 3558.775 −40.410 

4700 1064.297 2858.338 1960.147 4221.496 407.502 3627.162 −40.311 

4800 1064.963 2880.752 1979.094 4327.960 401.485 3695.783 −40.217 

4900 1065.589 2902.717 1997.720 4434.488 395.061 3764.393 −40.128 

5000 1066.179 2924.251 2016.036 4541.076 388.325 3833.330 −40.046 

739
 
3.362. Dibenzo[de,qr]pentacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-53-2 

Point Group: Cs 

Length: 16.75 Å 

Width: 10.21 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.641 

Cartesian coordinates:

C -0.4904 -1.4077 0.0000 C 3.3037 -1.1907 0.0000 H -5.5317 -1.6851 0.0000

C 0.8729 -0.8716 0.0000 C 3.5099 0.2189 0.0000 H -4.7043 3.2320 0.0000

C 1.0410 0.5799 0.0000 C 2.4024 1.1181 0.0000 H -2.3026 2.8454 0.0000

C -0.0343 1.4037 0.0000 C 4.8257 0.7265 0.0000 H 0.1130 2.4967 0.0000

C -1.3914 0.9031 0.0000 C 5.9194 -0.1773 0.0000 H 1.8066 -2.7887 0.0000

C -1.5987 -0.5222 0.0000 C 5.6993 -1.5312 0.0000 H 4.2364 -3.1309 0.0000

C -2.9081 -1.0362 0.0000 C 4.3883 -2.0457 0.0000 H 6.5437 -2.2285 0.0000

C -4.0314 -0.1263 0.0000 C 5.0302 2.1324 0.0000 H 6.9390 0.2243 0.0000

C -3.7977 1.2607 0.0000 C 3.9573 2.9829 0.0000 H 6.0554 2.5194 0.0000

C -2.4565 1.7591 0.0000 C 2.6408 2.4774 0.0000 H 4.1078 4.0676 0.0000

C -5.3625 -0.5974 0.0000 C -0.7180 -2.7767 0.0000 H 1.7891 3.1750 0.0000

C -6.4180 0.2844 0.0000 C -2.0216 -3.2873 0.0000 H -4.1317 -2.8205 0.0000

C -6.1822 1.6702 0.0000 C -3.1012 -2.4333 0.0000 H -2.1749 -4.3714 0.0000

C -4.8944 2.1527 0.0000 H -7.0320 2.3606 0.0000 H 0.1410 -3.4653 0.0000

C 1.9492 -1.6954 0.0000 H -7.4480 -0.0869 0.0000

740
 
Table 3.362: Table of thermodynamic data as a function of temperature for Dibenzo[de,qr]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.452 493.414 493.414 ∞

100 115.062 378.108 830.203 −45.210 519.696 565.133 −295.189 

200 226.146 490.079 632.187 −28.422 505.804 616.107 −160.907 

250 290.643 547.419 609.472 −15.513 499.256 644.440 −134.646 

298.15 353.592 604.005 604.005 0.000 493.414 672.946 −117.895 

300 355.983 606.200 604.012 0.656 493.198 674.059 −117.362 

350 418.899 665.847 608.579 20.044 487.805 704.641 −105.160 

400 477.320 725.654 619.477 42.471 483.120 735.936 −96.101 

450 530.300 784.988 634.578 67.685 479.062 767.786 −89.120 

500 577.696 843.362 652.547 95.407 475.545 800.080 −83.582 

600 657.233 956.006 693.820 157.311 469.833 865.554 −75.352 

700 720.164 1062.229 738.942 226.301 465.675 931.863 −69.535 

800 770.640 1161.808 785.645 300.930 462.892 998.655 −65.204 

900 811.769 1255.030 832.677 380.118 461.308 1065.717 −61.851 

1000 845.738 1342.372 879.326 463.046 460.760 1132.912 −59.176 

1100 874.097 1424.349 925.186 549.080 461.049 1200.129 −56.988 

1200 897.978 1501.459 970.028 637.717 462.034 1267.270 −55.162 

1300 918.234 1574.157 1013.730 728.555 463.532 1334.318 −53.612 

1400 935.524 1642.855 1056.237 821.265 465.411 1401.240 −52.280 

1500 950.368 1707.918 1097.533 915.578 467.588 1468.019 −51.120 

1600 963.181 1769.672 1137.628 1011.271 469.932 1534.636 −50.100 

1700 974.297 1828.406 1176.549 1108.158 472.371 1601.079 −49.194 

1800 983.989 1884.376 1214.330 1206.083 474.828 1667.444 −48.387 

1900 992.477 1937.810 1251.012 1304.915 477.273 1733.618 −47.659 

2000 999.944 1988.911 1286.639 1404.544 479.650 1799.691 −47.002 

2100 1006.541 2037.862 1321.254 1504.875 481.881 1865.635 −46.404 

2200 1012.393 2084.824 1354.902 1605.827 483.965 1931.478 −45.858 

2300 1017.603 2129.943 1387.625 1707.332 485.898 1997.229 −45.358 

2400 1022.260 2173.352 1419.465 1809.330 487.607 2062.851 −44.896 

2500 1026.435 2215.169 1450.462 1911.768 489.106 2128.523 −44.472 

2600 1030.193 2255.501 1480.654 2014.603 490.356 2194.019 −44.077 

2700 1033.584 2294.446 1510.077 2117.794 491.364 2259.546 −43.713 

2800 1036.655 2332.091 1538.767 2221.309 492.103 2325.063 −43.374 

2900 1039.442 2368.518 1566.754 2325.116 492.542 2390.504 −43.057 

3000 1041.980 2403.800 1594.071 2429.189 492.727 2455.962 −42.761 

3100 1044.296 2438.005 1620.745 2533.505 492.578 2521.339 −42.483 

3200 1046.416 2471.194 1646.806 2638.042 492.140 2586.802 −42.224 

3300 1048.359 2503.424 1672.278 2742.782 491.392 2652.324 −41.982 

3400 1050.146 2534.748 1697.186 2847.708 490.306 2717.783 −41.753 

3500 1051.791 2565.213 1721.554 2952.806 488.888 2783.261 −41.537 

3600 1053.310 2594.864 1745.403 3058.062 487.160 2848.874 −41.335 

3700 1054.715 2623.743 1768.753 3163.465 485.090 2914.557 −41.145 

3800 1056.016 2651.888 1791.625 3269.002 482.652 2980.239 −40.965 

3900 1057.224 2679.335 1814.036 3374.665 479.886 3045.936 −40.795 

4000 1058.347 2706.115 1836.005 3480.444 476.778 3111.852 −40.636 

4100 1059.393 2732.262 1857.547 3586.332 473.289 3177.773 −40.484 

4200 1060.369 2757.803 1878.679 3692.320 469.450 3243.775 −40.341 

4300 1061.280 2782.764 1899.415 3798.403 465.245 3309.780 −40.205 

4400 1062.133 2807.173 1919.769 3904.574 460.684 3375.981 −40.077 

4500 1062.932 2831.051 1939.756 4010.828 455.782 3442.348 −39.957 

4600 1063.681 2854.421 1959.386 4117.159 450.485 3508.836 −39.843 

4700 1064.385 2877.304 1978.674 4223.563 444.809 3575.326 −39.734 

4800 1065.047 2899.720 1997.630 4330.035 438.800 3642.050 −39.633 

4900 1065.670 2921.687 2016.265 4436.571 432.385 3708.763 −39.535 

5000 1066.257 2943.223 2034.589 4543.167 425.657 3775.803 −39.445 

741
 
3.363. Dibenzo[de,kl]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 83786-06-5 

Point Group: C2v 

Length: 15.99 Å 

Width: 9.174 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.743 

Cartesian coordinates:

C -5.6988 1.0666 0.0000 C 1.4244 1.0708 0.0000 H 3.0320 -3.5516 0.0000

C -4.9965 -0.1681 0.0000 C 0.7319 -0.2114 0.0000 H 0.8966 -2.3401 0.0000

C -3.5861 -0.1610 0.0000 C 2.8855 1.0736 0.0000 H 1.2478 3.1978 0.0000

C -2.8832 1.0800 0.0000 C 3.5858 -0.1688 0.0000 H -1.2407 3.2005 0.0000

C -3.6001 2.2599 0.0000 C 2.8756 -1.4040 0.0000 H 6.7968 1.0389 0.0000

C -5.0096 2.2503 0.0000 C 1.4317 -1.3762 0.0000 H 5.5527 3.1930 0.0000

C -2.8787 -1.3977 0.0000 C 4.9962 -0.1790 0.0000 H 3.0657 3.2120 0.0000

C -3.5771 -2.5899 0.0000 C 5.6816 -1.4213 0.0000 H -0.9017 -2.3381 0.0000

C -4.9853 -2.5890 0.0000 C 4.9796 -2.5999 0.0000 H -6.7805 -1.4074 0.0000

C -5.6847 -1.4089 0.0000 C 3.5714 -2.5978 0.0000 H -5.5171 -3.5463 0.0000

C -1.4220 1.0739 0.0000 C 3.6049 2.2521 0.0000 H -3.0397 -3.5449 0.0000

C -0.7324 -0.2098 0.0000 C 5.0145 2.2394 0.0000 H -3.0588 3.2187 0.0000

C -1.4347 -1.3731 0.0000 C 5.7012 1.0542 0.0000 H -5.5458 3.2051 0.0000

C -0.7116 2.2348 0.0000 H 5.5094 -3.5584 0.0000 H -6.7945 1.0537 0.0000

C 0.7165 2.2332 0.0000 H 6.7774 -1.4222 0.0000

742
 
Table 3.363: Table of 

Dibenzo[de,kl]pentaphene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

113.924 

225.854 

290.698 

S ◦

0.0 

356.501 

467.920 

525.234 

− G◦−H◦(298 K) 

T

∞

807.882 

610.043 

587.322 

H◦(T) − H◦(Tr) 

−52.221 

−45.138 

−28.425 

−15.522 

Δf H◦

546.059 

572.413 

558.446 

551.893 

Δf G◦

546.059 

620.010 

673.181 

702.623 

log Kf

∞

−323.853 

−175.813 

−146.802 

298.15 353.880 581.851 581.851 0.000 546.059 732.197 −128.275 

300 

350 

400 

450 

500 

356.278 

419.359 

477.891 

530.938 

578.369 

584.047 

643.753 

703.630 

763.035 

821.478 

581.858 

586.429 

597.339 

612.456 

630.446 

0.657 

20.063 

42.516 

67.761 

95.516 

545.844 

540.470 

535.811 

531.784 

528.299 

733.350 

765.038 

797.436 

830.386 

863.776 

−127.685 

−114.173 

−104.132 

−96.387 

−90.236 

600 

700 

800 

900 

1000 

657.912 

720.804 

771.223 

812.293 

846.206 

934.247 

1040.572 

1140.233 

1233.520 

1320.914 

671.766 

716.937 

763.689 

810.767 

857.459 

157.489 

226.544 

301.235 

380.478 

463.456 

522.656 

518.563 

515.842 

514.313 

513.815 

931.431 

999.911 

1068.865 

1138.081 

1207.424 

−81.087 

−74.613 

−69.788 

−66.051 

−63.068 

1100 

1200 

1300 

1400 

1500 

874.514 

898.350 

918.567 

935.822 

950.637 

1402.934 

1480.077 

1552.804 

1621.525 

1686.608 

903.358 

948.236 

991.971 

1034.507 

1075.831 

549.533 

638.210 

729.083 

821.824 

916.166 

514.148 

515.173 

516.706 

518.615 

520.821 

1276.785 

1346.066 

1415.250 

1484.306 

1553.217 

−60.628 

−58.592 

−56.864 

−55.379 

−54.087 

1600 

1700 

1800 

1900 

2000 

963.424 

974.518 

984.189 

992.660 

1000.112 

1748.379 

1807.127 

1863.108 

1916.553 

1967.663 

1115.951 

1154.895 

1192.697 

1229.399 

1265.044 

1011.884 

1108.794 

1206.741 

1305.592 

1405.239 

523.191 

525.653 

528.132 

530.595 

532.990 

1621.965 

1690.537 

1759.028 

1827.329 

1895.528 

−52.951 

−51.943 

−51.045 

−50.236 

−49.505 

2100 

2200 

2300 

2400 

2500 

1006.695 

1012.535 

1017.735 

1022.381 

1026.549 

2016.621 

2063.590 

2108.716 

2152.130 

2193.952 

1299.676 

1333.339 

1366.076 

1397.930 

1428.939 

1505.586 

1606.553 

1708.071 

1810.081 

1912.532 

535.237 

537.336 

539.282 

541.004 

542.515 

1963.595 

2031.562 

2099.437 

2167.181 

2234.974 

−48.841 

−48.234 

−47.679 

−47.166 

−46.696 

2600 

2700 

2800 

2900 

3000 

1030.298 

1033.683 

1036.747 

1039.529 

1042.061 

2234.288 

2273.237 

2310.886 

2347.316 

2382.601 

1459.143 

1488.578 

1517.277 

1545.275 

1572.600 

2015.377 

2118.579 

2222.103 

2325.919 

2430.001 

543.776 

544.794 

545.542 

545.990 

546.184 

2302.592 

2370.241 

2437.878 

2505.440 

2573.018 

−46.259 

−45.854 

−45.478 

−45.127 

−44.799 

3100 

3200 

3300 

3400 

3500 

1044.372 

1046.487 

1048.427 

1050.210 

1051.852 

2416.808 

2449.999 

2482.232 

2513.557 

2544.024 

1599.284 

1625.353 

1650.833 

1675.749 

1700.123 

2534.324 

2638.868 

2743.616 

2848.549 

2953.653 

546.043 

545.611 

544.871 

543.792 

542.380 

2640.515 

2708.097 

2775.738 

2843.317 

2910.914 

−44.491 

−44.204 

−43.935 

−43.681 

−43.442 

3600 

3700 

3800 

3900 

4000 

1053.368 

1054.769 

1056.068 

1057.274 

1058.394 

2573.677 

2602.558 

2630.704 

2658.152 

2684.934 

1723.979 

1747.335 

1770.213 

1792.630 

1814.605 

3058.915 

3164.322 

3269.865 

3375.533 

3481.317 

540.658 

538.594 

536.160 

533.400 

530.296 

2978.646 

3046.447 

3114.247 

3182.063 

3250.097 

−43.218 

−43.007 

−42.807 

−42.618 

−42.441 

4100 

4200 

4300 

4400 

4500 

1059.438 

1060.412 

1061.321 

1062.172 

1062.969 

2711.081 

2736.623 

2761.586 

2785.995 

2809.874 

1836.152 

1857.289 

1878.030 

1898.389 

1918.380 

3587.209 

3693.202 

3799.290 

3905.465 

4011.722 

526.812 

522.977 

518.777 

514.220 

509.321 

3318.136 

3386.256 

3454.379 

3522.698 

3591.182 

−42.273 

−42.113 

−41.962 

−41.819 

−41.684 

4600 

4700 

4800 

4900 

5000 

1063.717 

1064.419 

1065.080 

1065.701 

1066.287 

2833.245 

2856.129 

2878.546 

2900.514 

2922.050 

1938.015 

1957.307 

1976.267 

1994.906 

2013.234 

4118.057 

4224.464 

4330.939 

4437.479 

4544.078 

504.028 

498.355 

492.350 

485.938 

479.213 

3659.788 

3728.396 

3797.237 

3866.068 

3935.226 

−41.557 

−41.436 

−41.322 

−41.212 

−41.110 

743
 
3.364. Benzo[mno]naphtho[1,2-c]chrysene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-49-6 

Point Group: C1 

Length: 16.78 Å 

Width: 9.464 Å 

Breadth: 4.920 Å 

L/B Ratio: 1.773 

Cartesian coordinates:

C 5.8291 1.7712 0.0464 C -0.1661 -1.8923 0.0610 H 4.6181 3.5133 0.4299

C 5.8521 0.3908 -0.1591 C -1.3398 -2.6944 0.2188 H 5.6382 -2.2665 -0.5056

C 4.6322 2.4311 0.2588 C -2.5638 -2.1171 0.2942 H 3.5226 -3.5649 -0.4560

C 4.6677 -0.3401 -0.1622 C -1.5817 0.0910 -0.1021 H 1.1070 -3.6450 -0.0772

C 4.6722 -1.7722 -0.3513 C -2.7131 -0.7107 0.0964 H 0.0629 2.1795 0.6732

C 3.5227 -2.4763 -0.3274 C -3.0339 1.9860 -0.6161 H 2.1699 3.4269 0.7520

C 2.2473 -1.8227 -0.1354 C -1.7919 1.4440 -0.5208 H -1.2255 -3.7819 0.2979

C 1.0798 -2.5482 -0.0498 C -4.1914 1.2160 -0.2932 H -3.4685 -2.7191 0.4688

C 3.4308 0.3252 0.0320 C -4.0355 -0.1382 0.0501 H -3.1695 3.0214 -0.9495

C 2.1960 -0.4050 0.0053 C -5.1932 -0.9014 0.3406 H -0.9213 2.0548 -0.7962

C 0.9622 0.2596 0.1374 C -6.4398 -0.3285 0.3001 H -5.0713 -1.9639 0.5997

C 1.0059 1.6618 0.4501 C -6.5880 1.0309 -0.0378 H -7.3295 -0.9240 0.5297

C 2.1674 2.3589 0.5048 C -5.4839 1.7913 -0.3322 H -7.5899 1.4717 -0.0640

C 3.4233 1.7165 0.2574 H 6.7695 2.3324 0.0434 H -5.5873 2.8492 -0.5989

C -0.2589 -0.4837 0.0312 H 6.8086 -0.1206 -0.3164

744
 
Table 3.364: Table of thermodynamic data as a function of temperature for Benzo[mno]naphtho[1,2­

c]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.401 463.004 463.004 ∞

100 110.316 353.033 799.273 −44.624 489.872 537.816 −280.920 

200 223.360 462.246 603.357 −28.222 475.594 591.463 −154.471 

250 288.672 519.058 580.784 −15.432 468.928 621.202 −129.790 

298.15 352.123 575.343 575.343 0.000 463.004 651.082 −114.064 

300 354.530 577.529 575.350 0.654 462.785 652.247 −113.564 

350 417.775 636.978 579.901 19.977 457.329 684.268 −102.119 

400 476.414 696.651 590.766 42.354 452.593 717.010 −93.630 

450 529.546 755.887 605.829 67.526 448.494 750.313 −87.092 

500 577.053 814.188 623.759 95.214 444.942 784.064 −81.909 

600 656.741 926.729 664.959 157.062 439.174 852.461 −74.212 

700 719.770 1032.884 710.016 226.008 434.971 921.701 −68.777 

800 770.314 1132.415 756.663 300.601 432.153 991.431 −64.732 

900 811.492 1225.602 803.647 379.759 430.539 1061.434 −61.603 

1000 845.499 1312.917 850.255 462.661 429.965 1131.572 −59.106 

1100 873.888 1394.873 896.079 548.672 430.232 1201.736 −57.065 

1200 897.793 1471.965 940.890 637.290 431.198 1271.826 −55.360 

1300 918.069 1544.649 984.564 728.110 432.678 1341.824 −53.914 

1400 935.376 1613.335 1027.046 820.805 434.541 1411.697 −52.670 

1500 950.234 1678.389 1068.320 915.104 436.704 1481.428 −51.587 

1600 963.060 1740.135 1108.395 1010.784 439.036 1550.999 −50.634 

1700 974.187 1798.862 1147.298 1107.659 441.463 1620.396 −49.788 

1800 983.888 1854.826 1185.062 1205.574 443.910 1689.715 −49.033 

1900 992.385 1908.254 1221.730 1304.397 446.345 1758.845 −48.353 

2000 999.859 1959.351 1257.343 1404.017 448.713 1827.874 −47.738 

2100 1006.463 2008.298 1291.945 1504.340 450.936 1896.774 −47.179 

2200 1012.320 2055.256 1325.581 1605.285 453.012 1965.574 −46.668 

2300 1017.536 2100.373 1358.293 1706.783 454.938 2034.282 −46.199 

2400 1022.197 2143.779 1390.123 1808.774 456.641 2102.861 −45.767 

2500 1026.378 2185.593 1421.111 1911.206 458.134 2171.490 −45.370 

2600 1030.139 2225.923 1451.294 2014.035 459.379 2239.944 −45.000 

2700 1033.534 2264.866 1480.710 2117.222 460.381 2308.429 −44.658 

2800 1036.607 2302.509 1509.391 2220.731 461.115 2376.904 −44.341 

2900 1039.398 2338.935 1537.372 2324.534 461.549 2445.304 −44.044 

3000 1041.938 2374.216 1564.681 2428.602 461.730 2513.720 −43.767 

3100 1044.257 2408.419 1591.350 2532.914 461.578 2582.056 −43.506 

3200 1046.378 2441.607 1617.404 2637.447 461.135 2650.477 −43.264 

3300 1048.324 2473.836 1642.871 2742.184 460.383 2718.957 −43.037 

3400 1050.112 2505.158 1667.774 2847.107 459.295 2787.376 −42.822 

3500 1051.760 2535.622 1692.136 2952.202 457.873 2855.813 −42.620 

3600 1053.280 2565.273 1715.980 3057.455 456.142 2924.385 −42.431 

3700 1054.686 2594.151 1739.326 3162.854 454.070 2993.027 −42.253 

3800 1055.989 2622.295 1762.193 3268.388 451.628 3061.668 −42.085 

3900 1057.199 2649.741 1784.600 3374.049 448.860 3130.324 −41.925 

4000 1058.323 2676.521 1806.565 3479.825 445.749 3199.199 −41.776 

4100 1059.370 2702.667 1828.104 3585.711 442.258 3268.080 −41.635 

4200 1060.347 2728.207 1849.232 3691.697 438.417 3337.041 −41.501 

4300 1061.259 2753.169 1869.964 3797.778 434.210 3406.006 −41.374 

4400 1062.113 2777.576 1890.316 3903.947 429.647 3475.167 −41.255 

4500 1062.912 2801.454 1910.299 4010.199 424.742 3544.493 −41.143 

4600 1063.662 2824.824 1929.927 4116.528 419.443 3613.941 −41.037 

4700 1064.367 2847.707 1949.211 4222.930 413.765 3683.391 −40.935 

4800 1065.029 2870.123 1968.164 4329.400 407.755 3753.074 −40.841 

4900 1065.653 2892.089 1986.796 4435.934 401.338 3822.747 −40.750 

5000 1066.241 2913.624 2005.118 4542.529 394.609 3892.748 −40.666 

745
 
3.365. Benzo[a]naphtho[8,1,2-lmn]naphthacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 190-01-2 

Point Group: Cs 

Length: 16.64 Å 

Width: 9.548 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.743 

Cartesian coordinates:

C -6.2563 1.9143 0.0000 C 2.2670 -1.7580 0.0000 H -2.8881 2.4840 0.0000

C -6.2523 0.5343 0.0000 C 3.5158 -2.4933 0.0000 H -5.0599 3.7167 0.0000

C -3.8467 1.9424 0.0000 C 4.7051 -1.8603 0.0000 H -5.9904 -2.1346 0.0000

C -5.0471 2.6219 0.0000 C 4.7870 -0.4150 0.0000 H -3.8559 -3.3983 0.0000

C -3.8210 0.5352 0.0000 C 6.0090 0.2432 0.0000 H -1.4216 -3.4278 0.0000

C -5.0351 -0.1723 0.0000 C 6.0574 1.6424 0.0000 H -1.3197 1.5684 0.0000

C -5.0254 -1.6147 0.0000 C 4.8964 2.3882 0.0000 H 1.0094 -3.4988 0.0000

C -3.8639 -2.3021 0.0000 C 3.5846 0.3390 0.0000 H 3.4592 -3.5881 0.0000

C -2.5657 -0.1957 0.0000 C 3.6419 1.7477 0.0000 H 5.6458 -2.4230 0.0000

C -2.5928 -1.6177 0.0000 C 2.4193 2.4924 0.0000 H 6.9415 -0.3324 0.0000

C -1.4021 -2.3307 0.0000 C 1.2193 1.8546 0.0000 H 7.0306 2.1447 0.0000

C -1.3437 0.4616 0.0000 C 1.1376 0.4260 0.0000 H 4.9394 3.4832 0.0000

C -0.1321 -0.2483 0.0000 C 2.3155 -0.3228 0.0000 H 2.4748 3.5869 0.0000

C -0.1630 -1.6646 0.0000 H -7.2040 2.4625 0.0000 H 0.2731 2.4177 0.0000

C 1.0571 -2.4027 0.0000 H -7.1963 -0.0224 0.0000

746
 
Table 3.365: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[8,1,2­

lmn]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.576 442.535 442.535 ∞

100 111.441 355.817 802.836 −44.702 469.325 516.990 −270.042 

200 223.694 465.549 606.698 −28.230 455.117 570.325 −148.951 

250 288.738 522.406 584.123 −15.429 448.461 599.898 −125.339 

298.15 351.973 578.684 578.684 0.000 442.535 629.617 −110.304 

300 354.372 580.869 578.691 0.653 442.316 630.776 −109.826 

350 417.430 640.279 583.239 19.964 436.847 662.631 −98.890 

400 475.928 699.896 594.096 42.320 432.090 695.209 −90.783 

450 528.965 759.069 609.146 67.466 427.964 728.351 −84.543 

500 576.420 817.306 627.060 95.123 424.382 761.945 −79.598 

600 656.098 929.729 668.219 156.906 418.549 830.035 −72.260 

700 719.183 1035.789 713.232 225.790 414.285 898.981 −67.081 

800 769.809 1135.247 759.835 300.329 411.411 968.424 −63.230 

900 811.070 1228.379 806.778 379.441 409.751 1038.146 −60.251 

1000 845.152 1315.653 853.349 462.304 409.139 1108.010 −57.875 

1100 873.605 1397.579 899.139 548.284 409.374 1177.902 −55.933 

1200 897.562 1474.649 943.919 636.876 410.314 1247.721 −54.311 

1300 917.880 1547.316 987.566 727.675 411.774 1317.452 −52.935 

1400 935.220 1615.990 1030.024 820.353 413.619 1387.059 −51.751 

1500 950.106 1681.034 1071.275 914.637 415.768 1456.526 −50.720 

1600 962.954 1742.772 1111.331 1010.306 418.089 1525.832 −49.812 

1700 974.098 1801.493 1150.216 1107.172 420.506 1594.966 −49.006 

1800 983.813 1857.452 1187.965 1205.078 422.945 1664.022 −48.288 

1900 992.321 1910.877 1224.617 1303.894 425.373 1732.889 −47.639 

2000 999.806 1961.971 1260.217 1403.508 427.735 1801.657 −47.053 

2100 1006.417 2010.915 1294.807 1503.826 429.953 1870.294 −46.520 

2200 1012.281 2057.872 1328.432 1604.767 432.025 1938.833 −46.033 

2300 1017.502 2102.987 1361.134 1706.261 433.947 2007.279 −45.586 

2400 1022.168 2146.391 1392.955 1808.249 435.647 2075.597 −45.173 

2500 1026.352 2188.205 1423.933 1910.678 437.137 2143.965 −44.795 

2600 1030.116 2228.534 1454.109 2013.505 438.379 2212.158 −44.442 

2700 1033.514 2267.475 1483.516 2116.689 439.380 2280.382 −44.116 

2800 1036.589 2305.118 1512.191 2220.197 440.111 2348.596 −43.813 

2900 1039.382 2341.543 1540.165 2323.998 440.544 2416.735 −43.529 

3000 1041.924 2376.823 1567.468 2428.065 440.724 2484.890 −43.265 

3100 1044.244 2411.026 1594.131 2532.375 440.570 2552.965 −43.016 

3200 1046.367 2444.214 1620.180 2636.907 440.126 2621.126 −42.785 

3300 1048.314 2476.442 1645.641 2741.643 439.373 2689.346 −42.568 

3400 1050.103 2507.764 1670.540 2846.565 438.283 2757.503 −42.363 

3500 1051.751 2538.228 1694.897 2951.658 436.861 2825.680 −42.170 

3600 1053.272 2567.879 1718.737 3056.911 435.129 2893.991 −41.990 

3700 1054.679 2596.757 1742.079 3162.309 433.056 2962.373 −41.820 

3800 1055.983 2624.901 1764.942 3267.843 430.614 3030.753 −41.660 

3900 1057.193 2652.346 1787.346 3373.503 427.845 3099.149 −41.508 

4000 1058.317 2679.126 1809.307 3479.279 424.733 3167.764 −41.366 

4100 1059.365 2705.272 1830.842 3585.163 421.242 3236.384 −41.231 

4200 1060.342 2730.812 1851.967 3691.149 417.400 3305.085 −41.104 

4300 1061.255 2755.773 1872.697 3797.230 413.192 3373.789 −40.983 

4400 1062.109 2780.181 1893.045 3903.398 408.629 3442.689 −40.869 

4500 1062.908 2804.058 1913.025 4009.650 403.724 3511.755 −40.763 

4600 1063.659 2827.428 1932.650 4115.978 398.425 3580.943 −40.662 

4700 1064.363 2850.311 1951.933 4222.380 392.746 3650.132 −40.566 

4800 1065.026 2872.727 1970.883 4328.850 386.736 3719.555 −40.476 

4900 1065.650 2894.693 1989.513 4435.384 380.318 3788.968 −40.390 

5000 1066.238 2916.228 2007.833 4541.978 373.589 3858.708 −40.311 

747
 
3.366. Benzo[vwx]hexaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 2828-72-0 

Point Group: Cs 

Length: 18.08 Å 

Width: 9.869 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.832 

Cartesian coordinates:

C 6.4450 -1.8597 0.0000 C -4.0457 1.4884 0.0000 H 6.4727 1.5618 0.0000

C 6.9476 -0.5285 0.0000 C -3.7529 -0.9493 0.0000 H 4.7070 -3.1145 0.0000

C 6.0948 0.5332 0.0000 C -4.6015 0.1739 0.0000 H 4.1718 2.4281 0.0000

C 5.1032 -2.0928 0.0000 C -6.0054 -0.0138 0.0000 H 2.3977 -2.2461 0.0000

C 4.1788 -1.0015 0.0000 C -6.5368 -1.2796 0.0000 H 1.9054 3.3031 0.0000

C 4.6794 0.3253 0.0000 C -5.6892 -2.4046 0.0000 H -0.3595 4.2105 0.0000

C 3.7829 1.4022 0.0000 C -4.3259 -2.2431 0.0000 H -2.8088 3.8578 0.0000

C 2.7944 -1.2180 0.0000 C 0.4700 -0.3564 0.0000 H -4.7285 2.3472 0.0000

C 1.9027 -0.1494 0.0000 C -0.3919 0.7433 0.0000 H -6.6595 0.8657 0.0000

C 2.4072 1.1815 0.0000 C -1.8030 0.5439 0.0000 H -7.6219 -1.4257 0.0000

C 1.4923 2.2865 0.0000 C -2.3261 -0.7563 0.0000 H -6.1279 -3.4077 0.0000

C 0.1435 2.0837 0.0000 C -1.4319 -1.8595 0.0000 H -3.6495 -3.1117 0.0000

C -0.7848 3.2000 0.0000 C -0.0795 -1.6656 0.0000 H -1.8613 -2.8733 0.0000

C -2.1154 3.0085 0.0000 H 7.1574 -2.6912 0.0000 H 0.6159 -2.5192 0.0000

C -2.6899 1.6756 0.0000 H 8.0318 -0.3753 0.0000

748
 
Table 3.366: Table of thermodynamic data as a function of temperature for Benzo[vwx]hexaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.157 453.748 453.748 ∞

100 113.559 361.492 812.266 −45.077 480.163 527.261 −275.407 

200 225.570 472.663 614.659 −28.399 466.161 579.947 −151.463 

250 290.451 529.920 591.957 −15.509 459.595 609.153 −127.273 

298.15 353.592 586.491 586.491 0.000 453.748 638.503 −111.861 

300 355.987 588.685 586.497 0.656 453.533 639.648 −111.370 

350 418.970 648.339 591.065 20.046 448.142 671.105 −100.155 

400 477.391 708.156 601.965 42.477 443.461 703.275 −91.836 

450 530.346 767.498 617.067 67.694 439.406 736.000 −85.431 

500 577.712 825.875 635.039 95.418 435.890 769.169 −80.353 

600 657.213 938.518 676.316 157.321 430.178 836.391 −72.813 

700 720.138 1044.737 721.440 226.308 426.017 904.449 −67.489 

800 770.626 1144.313 768.144 300.936 423.232 972.991 −63.528 

900 811.774 1237.535 815.176 380.123 421.648 1041.802 −60.463 

1000 845.761 1324.878 861.826 463.053 421.101 1110.747 −58.018 

1100 874.135 1406.858 907.687 549.089 421.393 1179.713 −56.019 

1200 898.028 1483.972 952.529 637.730 422.383 1248.603 −54.349 

1300 918.291 1556.674 996.233 728.574 423.886 1317.399 −52.933 

1400 935.586 1625.376 1038.741 821.290 425.770 1386.069 −51.714 

1500 950.433 1690.444 1080.038 915.609 427.954 1454.596 −50.652 

1600 963.247 1752.203 1120.135 1011.309 430.305 1522.960 −49.719 

1700 974.363 1810.941 1159.057 1108.202 432.751 1591.150 −48.889 

1800 984.054 1866.914 1196.840 1206.134 435.214 1659.261 −48.150 

1900 992.540 1920.352 1233.524 1304.973 437.665 1727.181 −47.483 

2000 1000.005 1971.456 1269.152 1404.608 440.048 1795.000 −46.880 

2100 1006.600 2020.409 1303.769 1504.945 442.285 1862.689 −46.331 

2200 1012.449 2067.374 1337.418 1605.903 444.376 1930.278 −45.830 

2300 1017.657 2112.496 1370.143 1707.413 446.314 1997.774 −45.370 

2400 1022.311 2155.907 1401.984 1809.416 448.029 2065.140 −44.946 

2500 1026.485 2197.726 1432.983 1911.860 449.532 2132.556 −44.556 

2600 1030.240 2238.060 1463.176 2014.699 450.788 2199.796 −44.194 

2700 1033.629 2277.007 1492.601 2117.896 451.800 2267.068 −43.858 

2800 1036.698 2314.654 1521.291 2221.414 452.543 2334.329 −43.547 

2900 1039.483 2351.082 1549.280 2325.226 452.986 2401.513 −43.255 

3000 1042.019 2386.366 1576.598 2429.303 453.175 2468.715 −42.983 

3100 1044.333 2420.571 1603.274 2533.622 453.030 2535.835 −42.728 

3200 1046.451 2453.762 1629.336 2638.163 452.595 2603.041 −42.489 

3300 1048.393 2485.993 1654.809 2742.906 451.851 2670.306 −42.267 

3400 1050.178 2517.317 1679.718 2847.836 450.769 2737.509 −42.056 

3500 1051.822 2547.783 1704.087 2952.937 449.354 2804.730 −41.857 

3600 1053.340 2577.436 1727.937 3058.196 447.629 2872.086 −41.672 

3700 1054.743 2606.316 1751.288 3163.601 445.562 2939.512 −41.498 

3800 1056.043 2634.461 1774.161 3269.141 443.126 3006.936 −41.332 

3900 1057.250 2661.908 1796.573 3374.807 440.363 3074.376 −41.176 

4000 1058.372 2688.690 1818.543 3480.589 437.257 3142.034 −41.030 

4100 1059.417 2714.837 1840.086 3586.479 433.771 3209.698 −40.891 

4200 1060.392 2740.378 1861.218 3692.470 429.934 3277.442 −40.760 

4300 1061.302 2765.340 1881.955 3798.555 425.731 3345.190 −40.635 

4400 1062.154 2789.749 1902.311 3904.728 421.173 3413.133 −40.518 

4500 1062.952 2813.628 1922.298 4010.984 416.272 3481.242 −40.408 

4600 1063.700 2836.998 1941.929 4117.317 410.977 3549.473 −40.305 

4700 1064.403 2859.882 1961.218 4223.723 405.303 3617.705 −40.205 

4800 1065.065 2882.298 1980.174 4330.196 399.297 3686.171 −40.113 

4900 1065.687 2904.266 1998.810 4436.734 392.883 3754.626 −40.024 

5000 1066.274 2925.802 2017.135 4543.333 386.157 3823.409 −39.942 

749
 
3.367. Benzo[a]naphtho[2,1,8-hij]naphthacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 190-05-6 

Point Group: Cs 

Length: 17.98 Å 

Width: 9.542 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.884 

Cartesian coordinates:

C 6.4424 -0.4488 0.0000 C -1.8911 1.6263 0.0000 H 6.3705 2.9487 0.0000

C 6.9030 0.8520 0.0000 C -2.8714 2.6936 0.0000 H 3.9137 2.5046 0.0000

C 5.9962 1.9199 0.0000 C -4.1936 2.4346 0.0000 H 2.8801 -3.3669 0.0000

C 4.6384 1.6760 0.0000 C -4.6929 1.0759 0.0000 H 5.3126 -2.8805 0.0000

C 5.0599 -0.7126 0.0000 C -6.0536 0.8023 0.0000 H 2.1353 2.1510 0.0000

C 4.1482 0.3568 0.0000 C -6.5077 -0.5220 0.0000 H 0.5635 -2.5926 0.0000

C 3.2503 -2.3351 0.0000 C -5.6144 -1.5737 0.0000 H -0.1808 2.9251 0.0000

C 4.5739 -2.0706 0.0000 C -3.7623 0.0043 0.0000 H -2.4983 3.7244 0.0000

C 2.2776 -1.2689 0.0000 C -4.2278 -1.3265 0.0000 H -4.9295 3.2470 0.0000

C 2.7213 0.0825 0.0000 C -3.2752 -2.3951 0.0000 H -6.7779 1.6247 0.0000

C 1.7844 1.1061 0.0000 C -1.9415 -2.1347 0.0000 H -7.5850 -0.7189 0.0000

C 0.9183 -1.5491 0.0000 C -1.4467 -0.7921 0.0000 H -5.9747 -2.6087 0.0000

C -0.0353 -0.5173 0.0000 C -2.3553 0.2674 0.0000 H -3.6472 -3.4259 0.0000

C 0.4059 0.8289 0.0000 H 7.1489 -1.2867 0.0000 H -1.2010 -2.9496 0.0000

C -0.5459 1.8905 0.0000 H 7.9788 1.0556 0.0000

750
 
Table 3.367: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[2,1,8­

hij]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.075 441.038 441.038 ∞

100 112.938 362.329 812.441 −45.011 467.519 514.534 −268.759 

200 225.221 473.073 615.037 −28.393 453.458 567.161 −148.124 

250 290.404 530.284 592.335 −15.513 446.882 596.349 −124.598 

298.15 353.767 586.867 586.867 0.000 441.038 625.681 −109.614 

300 356.170 589.063 586.874 0.657 440.823 626.825 −109.138 

350 419.315 648.758 591.444 20.060 435.446 658.263 −98.238 

400 477.843 708.629 602.352 42.511 430.785 690.410 −90.156 

450 530.861 768.027 617.467 67.752 426.754 723.110 −83.935 

500 578.260 826.460 635.455 95.503 423.265 756.251 −79.003 

600 657.764 939.205 676.768 157.462 417.608 823.409 −71.683 

700 720.655 1045.507 721.932 226.502 413.501 891.394 −66.515 

800 771.096 1145.149 768.675 301.179 410.766 959.856 −62.671 

900 812.195 1238.423 815.744 380.411 409.226 1028.581 −59.696 

1000 846.137 1325.808 862.428 463.380 408.719 1097.434 −57.323 

1100 874.471 1407.822 908.320 549.452 409.047 1166.306 −55.382 

1200 898.328 1484.963 953.192 638.125 410.068 1235.098 −53.761 

1300 918.561 1557.688 996.921 728.997 411.600 1303.794 −52.386 

1400 935.829 1626.410 1039.453 821.739 413.509 1372.361 −51.202 

1500 950.652 1691.493 1080.772 916.081 415.716 1440.784 −50.172 

1600 963.446 1753.265 1120.889 1011.802 418.088 1509.043 −49.264 

1700 974.544 1812.015 1159.830 1108.714 420.553 1577.126 −48.458 

1800 984.218 1867.998 1197.630 1206.663 423.034 1645.129 −47.739 

1900 992.691 1921.444 1234.330 1305.518 425.500 1712.940 −47.091 

2000 1000.143 1972.556 1269.972 1405.167 427.898 1780.650 −46.505 

2100 1006.727 2021.516 1304.603 1505.517 430.148 1848.228 −45.971 

2200 1012.567 2068.486 1338.264 1606.488 432.250 1915.706 −45.484 

2300 1017.766 2113.613 1371.001 1708.009 434.200 1983.090 −45.036 

2400 1022.412 2157.029 1402.853 1810.023 435.925 2050.345 −44.624 

2500 1026.579 2198.852 1433.862 1912.476 437.438 2117.648 −44.245 

2600 1030.327 2239.190 1464.065 2015.324 438.703 2184.776 −43.892 

2700 1033.711 2278.139 1493.498 2118.529 439.724 2251.934 −43.565 

2800 1036.774 2315.789 1522.197 2222.056 440.474 2319.082 −43.262 

2900 1039.555 2352.220 1550.194 2325.875 440.925 2386.153 −42.978 

3000 1042.086 2387.506 1577.519 2429.959 441.121 2453.240 −42.714 

3100 1044.397 2421.714 1604.203 2534.285 440.983 2520.247 −42.465 

3200 1046.511 2454.906 1630.271 2638.831 440.554 2587.338 −42.233 

3300 1048.449 2487.139 1655.751 2743.581 439.815 2654.489 −42.016 

3400 1050.231 2518.465 1680.666 2848.516 438.739 2721.577 −41.811 

3500 1051.873 2548.933 1705.041 2953.622 437.329 2788.683 −41.618 

3600 1053.387 2578.586 1728.896 3058.886 435.609 2855.924 −41.438 

3700 1054.788 2607.467 1752.252 3164.296 433.547 2923.234 −41.268 

3800 1056.086 2635.614 1775.130 3269.841 431.115 2990.544 −41.107 

3900 1057.291 2663.062 1797.547 3375.510 428.357 3057.868 −40.955 

4000 1058.411 2689.845 1819.521 3481.296 425.255 3125.411 −40.813 

4100 1059.455 2715.993 1841.068 3587.190 421.772 3192.959 −40.678 

4200 1060.428 2741.535 1862.205 3693.185 417.939 3260.588 −40.551 

4300 1061.337 2766.498 1882.946 3799.273 413.740 3328.219 −40.429 

4400 1062.187 2790.908 1903.305 3905.450 409.184 3396.047 −40.315 

4500 1062.983 2814.787 1923.296 4011.709 404.287 3464.040 −40.209 

4600 1063.730 2838.158 1942.931 4118.045 398.996 3532.155 −40.108 

4700 1064.432 2861.043 1962.223 4224.454 393.324 3600.271 −40.012 

4800 1065.092 2883.460 1981.183 4330.930 387.321 3668.621 −39.922 

4900 1065.714 2905.428 1999.821 4437.471 380.909 3736.960 −39.836 

5000 1066.299 2926.964 2018.150 4544.072 374.186 3805.627 −39.756 

751
 
3.368. Naphtho[2,1,8-uva]pentacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 196-45-2 

Point Group: Cs 

Length: 18.41 Å 

Width: 9.620 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.913 

Cartesian coordinates:

C 7.1219 -1.1976 0.0000 C -2.2829 1.6942 0.0000 H 6.4335 2.1581 0.0000

C 7.3335 0.2167 0.0000 C -3.4299 2.5832 0.0000 H 5.6933 -2.7907 0.0000

C 6.2815 1.0728 0.0000 C -4.6895 2.1091 0.0000 H 4.0045 2.5221 0.0000

C 5.8655 -1.7084 0.0000 C -4.9583 0.6850 0.0000 H 3.2638 -2.4279 0.0000

C 4.7202 -0.8381 0.0000 C -6.2528 0.1927 0.0000 H 1.5783 2.8809 0.0000

C 4.9316 0.5756 0.0000 C -6.4843 -1.1913 0.0000 H 0.8295 -2.0652 0.0000

C 3.8459 1.4366 0.0000 C -5.4329 -2.0803 0.0000 H -0.8201 3.2595 0.0000

C 3.4299 -1.3436 0.0000 C -3.8614 -0.2192 0.0000 H -3.2329 3.6617 0.0000

C 2.3187 -0.4755 0.0000 C -4.1022 -1.6079 0.0000 H -5.5503 2.7878 0.0000

C 2.5289 0.9318 0.0000 C -2.9905 -2.5042 0.0000 H -7.1035 0.8835 0.0000

C 1.4117 1.7964 0.0000 C -1.7157 -2.0263 0.0000 H -7.5155 -1.5602 0.0000

C 0.9976 -0.9761 0.0000 C -1.4511 -0.6238 0.0000 H -5.6163 -3.1606 0.0000

C -0.0914 -0.1238 0.0000 C -2.5179 0.2697 0.0000 H -3.1863 -3.5825 0.0000

C 0.1222 1.2924 0.0000 H 7.9967 -1.8561 0.0000 H -0.8523 -2.7096 0.0000

C -1.0082 2.1784 0.0000 H 8.3627 0.5904 0.0000

752
 
Table 3.368: Table of thermodynamic data as a function of temperature for Naphtho[2,1,8­

uva]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.922 473.623 473.623 ∞

100 112.103 359.109 808.713 −44.960 500.155 547.491 −285.974 

200 225.029 469.508 611.449 −28.388 486.047 600.464 −156.822 

250 290.371 526.696 588.749 −15.513 479.466 629.830 −131.593 

298.15 353.810 583.280 583.280 0.000 473.623 659.335 −115.510 

300 356.215 585.476 583.287 0.657 473.408 660.486 −114.998 

350 419.381 645.180 587.858 20.063 468.034 692.103 −103.289 

400 477.903 705.060 598.768 42.517 463.376 724.429 −94.599 

450 530.906 764.464 613.885 67.761 459.348 757.307 −87.904 

500 578.291 822.902 631.875 95.514 455.861 790.626 −82.594 

600 657.784 935.650 673.192 157.475 450.206 858.140 −74.706 

700 720.681 1041.956 718.359 226.518 446.101 926.481 −69.133 

800 771.137 1141.602 765.105 301.198 443.369 995.297 −64.985 

900 812.252 1234.882 812.177 380.435 441.834 1064.376 −61.774 

1000 846.208 1322.274 858.864 463.410 441.334 1133.583 −59.211 

1100 874.552 1404.296 904.759 549.490 441.669 1202.808 −57.115 

1200 898.415 1481.444 949.634 638.172 442.699 1271.952 −55.365 

1300 918.651 1554.176 993.367 729.052 444.240 1341.000 −53.881 

1400 935.920 1622.904 1035.902 821.803 446.159 1409.918 −52.604 

1500 950.742 1687.994 1077.224 916.155 448.374 1478.691 −51.492 

1600 963.534 1749.772 1117.345 1011.884 450.756 1547.299 −50.513 

1700 974.629 1808.527 1156.288 1108.805 453.229 1615.732 −49.644 

1800 984.300 1864.515 1194.091 1206.762 455.718 1684.083 −48.870 

1900 992.769 1917.965 1230.794 1305.625 458.193 1752.242 −48.172 

2000 1000.218 1969.081 1266.440 1405.282 460.598 1820.300 −47.540 

2100 1006.798 2018.044 1301.073 1505.640 462.855 1888.226 −46.966 

2200 1012.634 2065.018 1334.737 1606.617 464.965 1956.050 −46.442 

2300 1017.830 2110.148 1367.476 1708.145 466.921 2023.781 −45.961 

2400 1022.473 2153.567 1399.331 1810.165 468.652 2091.382 −45.517 

2500 1026.636 2195.392 1430.342 1912.624 470.172 2159.032 −45.110 

2600 1030.382 2235.731 1460.548 2015.478 471.442 2226.505 −44.730 

2700 1033.763 2274.683 1489.984 2118.688 472.468 2294.010 −44.379 

2800 1036.823 2312.335 1518.685 2222.220 473.224 2361.503 −44.053 

2900 1039.602 2348.767 1546.683 2326.044 473.679 2428.919 −43.749 

3000 1042.131 2384.055 1574.011 2430.132 473.880 2496.351 −43.464 

3100 1044.439 2418.264 1600.696 2534.462 473.746 2563.703 −43.197 

3200 1046.551 2451.458 1626.766 2639.013 473.321 2631.140 −42.948 

3300 1048.488 2483.692 1652.247 2743.767 472.586 2698.635 −42.715 

3400 1050.268 2515.019 1677.165 2848.706 471.513 2766.067 −42.495 

3500 1051.907 2545.488 1701.540 2953.816 470.107 2833.518 −42.287 

3600 1053.421 2575.142 1725.397 3059.083 468.390 2901.103 −42.093 

3700 1054.820 2604.024 1748.755 3164.496 466.331 2968.758 −41.910 

3800 1056.117 2632.172 1771.634 3270.044 463.903 3036.412 −41.738 

3900 1057.320 2659.621 1794.053 3375.716 461.148 3104.080 −41.574 

4000 1058.439 2686.404 1816.028 3481.505 458.048 3171.967 −41.421 

4100 1059.481 2712.553 1837.577 3587.401 454.569 3239.860 −41.275 

4200 1060.453 2738.096 1858.715 3693.399 450.738 3307.832 −41.138 

4300 1061.361 2763.059 1879.457 3799.490 446.541 3375.808 −41.007 

4400 1062.210 2787.469 1899.817 3905.669 441.988 3443.980 −40.884 

4500 1063.006 2811.349 1919.809 4011.930 437.094 3512.316 −40.769 

4600 1063.752 2834.721 1939.445 4118.268 431.804 3580.775 −40.660 

4700 1064.453 2857.606 1958.738 4224.679 426.135 3649.235 −40.556 

4800 1065.112 2880.023 1977.699 4331.158 420.133 3717.928 −40.458 

4900 1065.733 2901.992 1996.339 4437.700 413.724 3786.611 −40.365 

5000 1066.318 2923.528 2014.668 4544.303 407.002 3855.621 −40.279 

753
 
3.369. Anthra[2,1,9-qra]naphthacene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 189-52-6 

Point Group: Cs 

Length: 18.40 Å 

Width: 9.545 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.928 

Cartesian coordinates:

C 6.7811 -1.2120 0.0000 C -3.3777 -1.9544 0.0000 H 6.2683 2.1731 0.0000

C 7.0667 0.1855 0.0000 C -1.7503 -0.1457 0.0000 H 5.2666 -2.7267 0.0000

C 6.0589 1.0974 0.0000 C -2.0566 -1.5374 0.0000 H 3.8587 2.6620 0.0000

C 5.4961 -1.6552 0.0000 C -0.9733 -2.4853 0.0000 H 2.8516 -2.2357 0.0000

C 4.4052 -0.7244 0.0000 C 0.3145 -2.0696 0.0000 H 1.4805 3.1635 0.0000

C 4.6899 0.6694 0.0000 C 0.6493 -0.6721 0.0000 H -0.9121 3.6883 0.0000

C 3.6408 1.5867 0.0000 C -0.3747 0.2720 0.0000 H -3.2778 2.9236 0.0000

C 3.0805 -1.1578 0.0000 C -4.4256 -1.0133 0.0000 H -3.6166 -3.0252 0.0000

C 2.0213 -0.2425 0.0000 C -4.1362 0.3718 0.0000 H -1.2212 -3.5529 0.0000

C 2.3088 1.1510 0.0000 C -5.2212 1.2972 0.0000 H 1.1470 -2.7903 0.0000

C 1.2397 2.0930 0.0000 C -6.5139 0.8602 0.0000 H -4.9819 2.3716 0.0000

C -0.0672 1.6743 0.0000 C -6.8013 -0.5287 0.0000 H -7.3441 1.5740 0.0000

C -1.1600 2.6206 0.0000 C -5.7872 -1.4416 0.0000 H -7.8467 -0.8540 0.0000

C -2.4434 2.2053 0.0000 H 7.6179 -1.9180 0.0000 H -5.9988 -2.5169 0.0000

C -2.7824 0.8024 0.0000 H 8.1136 0.5064 0.0000

754
 
Table 3.369: Table of thermodynamic data as a function of temperature for Anthra[2,1,9­

qra]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.669 468.804 468.804 ∞

100 111.992 355.260 803.168 −44.791 495.505 543.227 −283.747 

200 224.147 465.408 606.705 −28.260 481.357 596.594 −155.811 

250 289.030 522.347 584.110 −15.441 474.720 626.171 −130.829 

298.15 352.161 578.667 578.667 0.000 468.804 655.891 −114.907 

300 354.556 580.853 578.674 0.654 468.586 657.051 −114.400 

350 417.543 640.286 583.224 19.972 463.124 688.906 −102.811 

400 475.995 699.914 594.085 42.332 458.372 721.483 −94.214 

450 529.002 759.094 609.138 67.480 454.248 754.624 −87.593 

500 576.437 817.333 627.055 95.139 450.667 788.217 −82.343 

600 656.091 929.757 668.220 156.923 444.835 856.305 −74.546 

700 719.166 1035.815 713.236 225.805 440.569 925.247 −69.041 

800 769.786 1135.270 759.843 300.342 437.694 994.688 −64.945 

900 811.044 1228.400 806.787 379.451 436.031 1064.408 −61.775 

1000 845.125 1315.671 853.359 462.312 435.416 1134.270 −59.247 

1100 873.577 1397.594 899.149 548.289 435.649 1204.160 −57.180 

1200 897.534 1474.661 943.930 636.878 436.586 1273.978 −55.454 

1300 917.853 1547.327 987.577 727.675 438.043 1343.708 −53.990 

1400 935.195 1615.998 1030.034 820.349 439.886 1413.314 −52.730 

1500 950.082 1681.040 1071.286 914.632 442.032 1482.780 −51.634 

1600 962.930 1742.777 1111.341 1010.298 444.350 1552.086 −50.669 

1700 974.076 1801.497 1150.226 1107.161 446.766 1621.219 −49.813 

1800 983.793 1857.455 1187.974 1205.066 449.202 1690.275 −49.049 

1900 992.302 1910.879 1224.626 1303.880 451.628 1759.142 −48.361 

2000 999.787 1961.972 1260.226 1403.492 453.988 1827.909 −47.739 

2100 1006.400 2010.915 1294.816 1503.808 456.204 1896.547 −47.173 

2200 1012.265 2057.870 1328.440 1604.747 458.275 1965.085 −46.656 

2300 1017.487 2102.985 1361.142 1706.240 460.196 2033.532 −46.182 

2400 1022.153 2146.389 1392.962 1808.226 461.894 2101.850 −45.745 

2500 1026.338 2188.202 1423.940 1910.654 463.382 2170.218 −45.343 

2600 1030.103 2228.530 1454.115 2013.479 464.624 2238.411 −44.969 

2700 1033.502 2267.471 1483.522 2116.663 465.623 2306.636 −44.624 

2800 1036.578 2305.114 1512.196 2220.169 466.353 2374.850 −44.302 

2900 1039.371 2341.538 1540.170 2323.969 466.785 2442.989 −44.002 

3000 1041.914 2376.818 1567.473 2428.035 466.963 2511.145 −43.722 

3100 1044.235 2411.021 1594.136 2532.344 466.808 2579.221 −43.459 

3200 1046.358 2444.208 1620.184 2636.875 466.364 2647.382 −43.213 

3300 1048.305 2476.436 1645.645 2741.610 465.610 2715.602 −42.984 

3400 1050.095 2507.758 1670.543 2846.531 464.519 2783.761 −42.766 

3500 1051.743 2538.222 1694.901 2951.624 463.096 2851.938 −42.562 

3600 1053.265 2567.872 1718.740 3056.875 461.364 2920.250 −42.371 

3700 1054.672 2596.750 1742.081 3162.273 459.290 2988.632 −42.191 

3800 1055.976 2624.894 1764.945 3267.806 456.847 3057.013 −42.021 

3900 1057.186 2652.339 1787.348 3373.465 454.078 3125.410 −41.859 

4000 1058.311 2679.119 1809.309 3479.241 450.965 3194.025 −41.709 

4100 1059.359 2705.265 1830.844 3585.125 447.473 3262.646 −41.566 

4200 1060.336 2730.804 1851.969 3691.110 443.631 3331.348 −41.431 

4300 1061.249 2755.765 1872.698 3797.190 439.422 3400.052 −41.302 

4400 1062.103 2780.173 1893.046 3903.358 434.858 3468.954 −41.181 

4500 1062.903 2804.050 1913.026 4009.609 429.953 3538.020 −41.067 

4600 1063.654 2827.420 1932.651 4115.937 424.654 3607.209 −40.960 

4700 1064.359 2850.303 1951.933 4222.338 418.975 3676.399 −40.858 

4800 1065.022 2872.718 1970.883 4328.808 412.964 3745.823 −40.762 

4900 1065.646 2894.685 1989.513 4435.341 406.546 3815.236 −40.670 

5000 1066.234 2916.220 2007.833 4541.936 399.816 3884.977 −40.585 

755
 
3.370. Naphtho[8,1,2-cde]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-50-9 

Point Group: Cs 

Length: 18.01 Å 

Width: 9.200 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.958 

Cartesian coordinates:

C 6.4004 -1.8701 0.0000 C -1.4616 -1.2982 0.0000 H 6.6824 1.5386 0.0000

C 7.0005 -0.5824 0.0000 C -3.4606 -2.6892 0.0000 H 4.5720 -2.9909 0.0000

C 6.2281 0.5414 0.0000 C -2.1139 -2.5865 0.0000 H 4.4507 2.5752 0.0000

C 5.0431 -2.0015 0.0000 C -4.2978 -1.5135 0.0000 H 2.3375 -1.9540 0.0000

C 4.2060 -0.8446 0.0000 C -5.8827 0.8009 0.0000 H 2.2521 3.6160 0.0000

C 4.8039 0.4381 0.0000 C -6.4710 -0.4545 0.0000 H -0.2228 3.4210 0.0000

C 3.9856 1.5816 0.0000 C -5.6891 -1.6076 0.0000 H 0.5499 -2.0917 0.0000

C 2.8046 -0.9560 0.0000 C -2.2578 -0.1229 0.0000 H -3.9529 -3.6685 0.0000

C 1.9975 0.1727 0.0000 C -1.6494 1.1456 0.0000 H -1.4797 -3.4805 0.0000

C 2.6035 1.4611 0.0000 C -2.4922 2.3117 0.0000 H -6.5057 1.7025 0.0000

C 1.7643 2.6343 0.0000 C -3.8425 2.2103 0.0000 H -7.5626 -0.5431 0.0000

C 0.4195 2.5269 0.0000 C -4.4868 0.9254 0.0000 H -6.1679 -2.5933 0.0000

C 0.5453 0.0713 0.0000 C -3.6864 -0.2371 0.0000 H -1.9972 3.2949 0.0000

C -0.2347 1.2419 0.0000 H 7.0470 -2.7537 0.0000 H -4.4748 3.1056 0.0000

C -0.0797 -1.1872 0.0000 H 8.0930 -0.5092 0.0000

756
 
Table 3.370: Table of thermodynamic data as a function of temperature for Naphtho[8,1,2­

cde]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.620 444.069 444.069 ∞

100 111.656 358.494 805.317 −44.682 470.878 518.276 −270.714 

200 223.571 468.292 609.305 −28.203 456.678 571.338 −149.215 

250 288.449 525.103 586.754 −15.413 450.012 600.774 −125.522 

298.15 351.581 581.320 581.320 0.000 444.069 630.365 −110.435 

300 353.976 583.502 581.327 0.653 443.849 631.519 −109.955 

350 416.975 642.847 585.870 19.942 438.359 663.244 −98.982 

400 475.447 702.401 596.715 42.274 433.579 695.695 −90.847 

450 528.482 761.517 611.749 67.396 429.428 728.714 −84.585 

500 575.948 819.703 629.645 95.029 425.822 762.186 −79.623 

600 655.667 932.044 670.765 156.767 419.944 830.042 −72.260 

700 718.802 1038.041 715.741 225.610 415.639 898.759 −67.065 

800 769.472 1137.451 762.309 300.113 412.730 967.979 −63.201 

900 810.773 1230.546 809.220 379.194 411.038 1037.483 −60.213 

1000 844.889 1317.791 855.761 462.029 410.398 1107.131 −57.829 

1100 873.370 1399.693 901.525 547.984 410.609 1176.811 −55.881 

1200 897.352 1476.743 946.282 636.554 411.526 1246.420 −54.254 

1300 917.691 1549.395 989.908 727.333 412.966 1315.942 −52.874 

1400 935.051 1618.055 1032.346 819.993 414.793 1385.342 −51.687 

1500 949.952 1683.088 1073.580 914.261 416.926 1454.603 −50.653 

1600 962.814 1744.817 1113.620 1009.915 419.232 1523.704 −49.743 

1700 973.971 1803.530 1152.490 1106.767 421.636 1592.634 −48.935 

1800 983.697 1859.482 1190.225 1204.662 424.063 1661.487 −48.214 

1900 992.215 1912.901 1226.866 1303.467 426.479 1730.151 −47.564 

2000 999.707 1963.989 1262.454 1403.071 428.831 1798.717 −46.977 

2100 1006.326 2012.929 1297.034 1503.379 431.040 1867.153 −46.442 

2200 1012.197 2059.881 1330.649 1604.311 433.104 1935.490 −45.953 

2300 1017.424 2104.993 1363.342 1705.797 435.018 2003.736 −45.505 

2400 1022.095 2148.394 1395.154 1807.777 436.710 2071.853 −45.092 

2500 1026.284 2190.205 1426.125 1910.200 438.193 2140.021 −44.712 

2600 1030.053 2230.531 1456.293 2013.020 439.429 2208.014 −44.359 

2700 1033.455 2269.471 1485.693 2116.198 440.423 2276.038 −44.032 

2800 1036.535 2307.111 1514.361 2219.700 441.149 2344.053 −43.728 

2900 1039.330 2343.534 1542.329 2323.496 441.577 2411.992 −43.444 

3000 1041.876 2378.813 1569.627 2427.558 441.751 2479.948 −43.179 

3100 1044.198 2413.014 1596.284 2531.864 441.592 2547.825 −42.930 

3200 1046.324 2446.200 1622.328 2636.391 441.144 2615.787 −42.697 

3300 1048.273 2478.428 1647.784 2741.123 440.387 2683.808 −42.480 

3400 1050.064 2509.749 1672.678 2846.041 439.293 2751.767 −42.275 

3500 1051.715 2540.212 1697.031 2951.131 437.867 2819.745 −42.082 

3600 1053.238 2569.861 1720.867 3056.379 436.132 2887.858 −41.901 

3700 1054.646 2598.738 1744.204 3161.774 434.055 2956.042 −41.731 

3800 1055.951 2626.881 1767.064 3267.305 431.610 3024.224 −41.570 

3900 1057.163 2654.326 1789.464 3372.962 428.838 3092.422 −41.417 

4000 1058.289 2681.105 1811.422 3478.735 425.724 3160.839 −41.275 

4100 1059.338 2707.250 1832.953 3584.617 422.230 3229.261 −41.140 

4200 1060.316 2732.790 1854.075 3690.600 418.385 3297.764 −41.013 

4300 1061.230 2757.750 1874.802 3796.678 414.175 3366.270 −40.891 

4400 1062.085 2782.157 1895.147 3902.844 409.609 3434.973 −40.777 

4500 1062.886 2806.034 1915.125 4009.093 404.702 3503.841 −40.671 

4600 1063.637 2829.404 1934.747 4115.420 399.400 3572.831 −40.570 

4700 1064.343 2852.286 1954.027 4221.819 393.720 3641.823 −40.473 

4800 1065.006 2874.701 1972.975 4328.287 387.707 3711.049 −40.384 

4900 1065.631 2896.667 1991.602 4434.819 381.288 3780.264 −40.297 

5000 1066.220 2918.202 2009.920 4541.412 374.556 3849.807 −40.218 

757
 
3.371. Dibenzo[c,pqr]picene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-44-1 

Point Group: Cs 

Length: 18.02 Å 

Width: 9.197 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.959 

Cartesian coordinates:

C 5.9294 -0.9699 0.0000 C 0.0470 0.8451 0.0000 H 6.1356 2.4343 0.0000

C 6.4912 0.3081 0.0000 C -0.8225 1.9788 0.0000 H 2.1323 -3.5763 0.0000

C 5.6873 1.4344 0.0000 C -2.1722 1.8267 0.0000 H 4.5974 -3.3111 0.0000

C 4.5467 -1.1286 0.0000 C -1.9447 -0.6021 0.0000 H -0.1114 -2.5806 0.0000

C 2.5933 -2.5818 0.0000 C -2.7653 0.5275 0.0000 H 3.8834 3.4457 0.0000

C 3.9348 -2.4379 0.0000 C -3.8913 -2.0573 0.0000 H 1.4103 3.1803 0.0000

C 1.7139 -1.4334 0.0000 C -2.5421 -1.9021 0.0000 H -0.3637 2.9795 0.0000

C 0.3420 -1.5765 0.0000 C -4.7547 -0.9175 0.0000 H -2.8433 2.6994 0.0000

C 3.7130 0.0168 0.0000 C -4.1981 0.3745 0.0000 H -4.3427 -3.0561 0.0000

C 4.2890 1.3044 0.0000 C -5.0667 1.4924 0.0000 H -1.8741 -2.7769 0.0000

C 3.4249 2.4503 0.0000 C -6.4288 1.3211 0.0000 H -4.6226 2.4995 0.0000

C 2.0768 2.3041 0.0000 C -6.9818 0.0259 0.0000 H -7.0956 2.1895 0.0000

C 1.4641 1.0056 0.0000 C -6.1612 -1.0750 0.0000 H -8.0702 -0.0931 0.0000

C 2.2879 -0.1282 0.0000 H 6.5800 -1.8518 0.0000 H -6.5833 -2.0864 0.0000

C -0.5108 -0.4483 0.0000 H 7.5810 0.4166 0.0000

758
 
Table 3.371: Table of thermodynamic data as a function of temperature for Dibenzo[c,pqr]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.805 437.553 437.553 ∞

100 112.632 361.522 809.097 −44.757 464.288 511.383 −267.114 

200 223.898 471.757 612.850 −28.218 450.147 564.114 −147.328 

250 288.600 528.621 590.288 −15.417 443.492 593.375 −123.976 

298.15 351.608 584.854 584.854 0.000 437.553 622.796 −109.109 

300 354.000 587.036 584.860 0.653 437.334 623.944 −108.636 

350 416.918 646.378 589.403 19.941 431.842 655.492 −97.825 

400 475.344 705.920 600.248 42.269 427.058 687.767 −89.811 

450 528.353 765.023 615.279 67.385 422.902 720.610 −83.644 

500 575.805 823.195 633.172 95.011 419.289 753.907 −78.759 

600 655.503 935.508 674.284 156.734 413.395 821.415 −71.509 

700 718.617 1041.478 719.250 225.560 409.073 889.787 −66.395 

800 769.267 1140.861 765.807 300.043 406.145 958.665 −62.593 

900 810.552 1233.932 812.707 379.102 404.431 1027.829 −59.652 

1000 844.657 1321.152 859.237 461.915 403.768 1097.140 −57.308 

1100 873.134 1403.032 904.990 547.846 403.956 1166.484 −55.391 

1200 897.116 1480.062 949.735 636.392 404.850 1235.761 −53.790 

1300 917.460 1552.695 993.350 727.148 406.266 1304.952 −52.433 

1400 934.826 1621.338 1035.777 819.785 408.070 1374.023 −51.264 

1500 949.737 1686.356 1077.001 914.032 410.181 1442.956 −50.247 

1600 962.608 1748.071 1117.031 1009.665 412.466 1511.731 −49.352 

1700 973.775 1806.772 1155.891 1106.497 414.850 1580.337 −48.557 

1800 983.512 1862.713 1193.617 1204.372 417.257 1648.866 −47.848 

1900 992.040 1916.122 1230.249 1303.159 419.656 1717.207 −47.208 

2000 999.542 1967.202 1265.829 1402.746 421.991 1785.451 −46.630 

2100 1006.171 2016.134 1300.401 1503.038 424.183 1853.566 −46.104 

2200 1012.050 2063.079 1334.009 1603.955 426.232 1921.583 −45.623 

2300 1017.286 2108.184 1366.694 1705.427 428.132 1989.510 −45.182 

2400 1021.965 2151.580 1398.499 1807.394 429.811 2057.308 −44.775 

2500 1026.161 2193.385 1429.464 1909.804 431.281 2125.158 −44.402 

2600 1029.937 2233.707 1459.626 2012.612 432.505 2192.833 −44.054 

2700 1033.345 2272.642 1489.020 2115.779 433.488 2260.540 −43.732 

2800 1036.431 2310.279 1517.683 2219.270 434.203 2328.238 −43.433 

2900 1039.232 2346.698 1545.645 2323.055 434.621 2395.860 −43.153 

3000 1041.782 2381.974 1572.938 2427.108 434.785 2463.500 −42.892 

3100 1044.110 2416.172 1599.590 2531.404 434.618 2531.061 −42.647 

3200 1046.240 2449.355 1625.629 2635.923 434.161 2598.707 −42.419 

3300 1048.193 2481.580 1651.081 2740.647 433.396 2666.413 −42.205 

3400 1049.989 2512.899 1675.970 2845.557 432.294 2734.057 −42.003 

3500 1051.642 2543.360 1700.320 2950.640 430.861 2801.720 −41.813 

3600 1053.169 2573.007 1724.151 3055.881 429.118 2869.519 −41.635 

3700 1054.581 2601.882 1747.485 3161.269 427.035 2937.387 −41.468 

3800 1055.889 2630.024 1770.341 3266.794 424.583 3005.255 −41.309 

3900 1057.103 2657.467 1792.738 3372.444 421.805 3073.139 −41.159 

4000 1058.232 2684.245 1814.692 3478.212 418.685 3141.242 −41.020 

4100 1059.283 2710.388 1836.221 3584.088 415.185 3209.350 −40.887 

4200 1060.264 2735.926 1857.339 3690.066 411.335 3277.540 −40.761 

4300 1061.180 2760.886 1878.063 3796.138 407.120 3345.732 −40.642 

4400 1062.037 2785.292 1898.405 3902.300 402.549 3414.122 −40.530 

4500 1062.839 2809.168 1918.380 4008.544 397.637 3482.676 −40.425 

4600 1063.592 2832.536 1938.000 4114.866 392.331 3551.353 −40.326 

4700 1064.300 2855.418 1957.277 4221.261 386.646 3620.032 −40.231 

4800 1064.965 2877.832 1976.223 4327.725 380.630 3688.944 −40.143 

4900 1065.591 2899.797 1994.848 4434.253 374.206 3757.846 −40.058 

5000 1066.181 2921.331 2013.163 4540.842 367.471 3827.076 −39.980 

759
 
3.372. Dibenzo[c,rst]pentaphene
 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 120835-52-1 

Point Group: Cs 

Length: 18.02 Å 

Width: 9.196 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.960 

Cartesian coordinates:

C 6.0564 -1.7070 0.0000 C -0.3851 -0.8637 0.0000 H 6.3931 1.6889 0.0000

C 6.6772 -0.4398 0.0000 C 0.4133 -2.0482 0.0000 H 4.1887 -2.7870 0.0000

C 5.9178 0.7014 0.0000 C 1.7720 -1.9803 0.0000 H 4.2157 2.7780 0.0000

C 4.6894 -1.8066 0.0000 C -1.8136 -0.9206 0.0000 H 2.0387 3.8950 0.0000

C 3.8794 -0.6430 0.0000 C -2.5563 0.2692 0.0000 H -0.4353 3.7682 0.0000

C 4.5009 0.6217 0.0000 C -3.8542 -2.2418 0.0000 H -2.4943 2.4363 0.0000

C 3.7099 1.8044 0.0000 C -2.4999 -2.1790 0.0000 H -0.1054 -3.0190 0.0000

C 2.3394 1.7311 0.0000 C -4.6404 -1.0438 0.0000 H 2.3891 -2.8922 0.0000

C 1.5221 2.9281 0.0000 C -4.0004 0.2084 0.0000 H -4.3737 -3.2069 0.0000

C 0.1776 2.8594 0.0000 C -4.7919 1.3795 0.0000 H -1.8884 -3.0945 0.0000

C -0.5117 1.5851 0.0000 C -6.1641 1.2987 0.0000 H -4.2834 2.3557 0.0000

C -1.8865 1.5170 0.0000 C -6.8002 0.0445 0.0000 H -6.7711 2.2100 0.0000

C 2.4467 -0.7226 0.0000 C -6.0522 -1.1090 0.0000 H -7.8940 -0.0042 0.0000

C 1.6882 0.4532 0.0000 H 6.6784 -2.6080 0.0000 H -6.5406 -2.0900 0.0000

C 0.2597 0.3834 0.0000 H 7.7704 -0.3799 0.0000

760
 
Table 3.372: Table of 

Dibenzo[c,rst]pentaphene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

112.711 

224.090 

288.764 

S ◦

0.0 

357.275 

467.661 

524.562 

− G◦−H◦(298 K) 

T

∞

805.244 

608.839 

586.265 

H◦(T) − H◦(Tr) 

−51.765 

−44.797 

−28.236 

−15.426 

Δf H◦

440.485 

467.180 

453.062 

446.416 

Δf G◦

440.485 

514.700 

567.848 

597.313 

log Kf

∞

−268.846 

−148.304 

−124.799 

298.15 351.818 580.827 580.827 0.000 440.485 626.928 −109.833 

300 

350 

400 

450 

500 

354.213 

417.207 

475.702 

528.761 

576.241 

583.011 

642.391 

701.977 

761.125 

819.341 

580.834 

585.379 

596.231 

611.274 

629.179 

0.653 

19.954 

42.298 

67.433 

95.081 

440.266 

434.787 

430.019 

425.882 

422.290 

628.084 

659.832 

692.306 

725.344 

758.836 

−109.357 

−98.473 

−90.404 

−84.194 

−79.273 

600 

700 

800 

900 

1000 

655.954 

719.054 

769.678 

810.934 

845.011 

931.735 

1037.774 

1137.215 

1230.332 

1317.591 

670.321 

715.319 

761.909 

808.839 

855.398 

156.848 

225.719 

300.245 

379.343 

462.193 

416.442 

412.164 

409.278 

407.604 

406.978 

826.724 

895.470 

964.716 

1034.242 

1103.911 

−71.971 

−66.819 

−62.988 

−60.025 

−57.661 

1100 

1200 

1300 

1400 

1500 

873.460 

897.416 

917.735 

935.080 

949.970 

1399.503 

1476.560 

1549.216 

1617.879 

1682.913 

901.178 

945.948 

989.585 

1032.034 

1073.277 

548.158 

636.735 

727.520 

820.183 

914.454 

407.199 

408.125 

409.569 

411.401 

413.536 

1173.610 

1243.238 

1312.778 

1382.196 

1451.474 

−55.729 

−54.116 

−52.747 

−51.569 

−50.544 

1600 

1700 

1800 

1900 

2000 

962.823 

973.974 

983.695 

992.209 

999.699 

1744.643 

1803.357 

1859.309 

1912.727 

1963.816 

1113.325 

1152.202 

1189.944 

1226.590 

1262.183 

1010.109 

1106.962 

1204.857 

1303.661 

1403.264 

415.843 

418.248 

420.674 

423.090 

425.442 

1520.593 

1589.540 

1658.410 

1727.092 

1795.674 

−49.641 

−48.840 

−48.125 

−47.480 

−46.897 

2100 

2200 

2300 

2400 

2500 

1006.316 

1012.186 

1017.412 

1022.083 

1026.271 

2012.754 

2059.706 

2104.817 

2148.219 

2190.028 

1296.768 

1330.387 

1363.084 

1394.899 

1425.873 

1503.572 

1604.503 

1705.987 

1807.966 

1910.388 

427.649 

429.712 

431.625 

433.316 

434.797 

1864.128 

1932.482 

2000.746 

2068.881 

2137.066 

−46.367 

−45.882 

−45.437 

−45.027 

−44.651 

2600 

2700 

2800 

2900 

3000 

1030.040 

1033.442 

1036.522 

1039.318 

1041.863 

2230.354 

2269.293 

2306.934 

2343.356 

2378.634 

1456.044 

1485.447 

1514.118 

1542.088 

1569.388 

2013.207 

2116.384 

2219.884 

2323.679 

2427.740 

436.032 

437.025 

437.750 

438.176 

438.349 

2205.077 

2273.119 

2341.152 

2409.108 

2477.083 

−44.300 

−43.975 

−43.674 

−43.392 

−43.129 

3100 

3200 

3300 

3400 

3500 

1044.186 

1046.312 

1048.261 

1050.053 

1051.704 

2412.835 

2446.021 

2478.248 

2509.568 

2540.031 

1596.047 

1622.092 

1647.551 

1672.446 

1696.801 

2532.044 

2636.570 

2741.300 

2846.217 

2951.306 

438.189 

437.740 

436.982 

435.887 

434.459 

2544.977 

2612.957 

2680.996 

2748.973 

2816.969 

−42.882 

−42.651 

−42.436 

−42.232 

−42.040 

3600 

3700 

3800 

3900 

4000 

1053.227 

1054.636 

1055.942 

1057.153 

1058.280 

2569.680 

2598.557 

2626.700 

2654.144 

2680.923 

1720.637 

1743.976 

1766.837 

1789.238 

1811.197 

3056.554 

3161.948 

3267.478 

3373.133 

3478.905 

432.723 

430.645 

428.199 

425.426 

422.311 

2885.101 

2953.302 

3021.502 

3089.719 

3158.153 

−41.861 

−41.692 

−41.533 

−41.381 

−41.240 

4100 

4200 

4300 

4400 

4500 

1059.329 

1060.307 

1061.222 

1062.077 

1062.878 

2707.068 

2732.607 

2757.568 

2781.974 

2805.851 

1832.730 

1853.853 

1874.580 

1894.926 

1914.905 

3584.786 

3690.769 

3796.846 

3903.011 

4009.259 

418.816 

414.970 

410.759 

406.192 

401.285 

3226.594 

3295.115 

3363.640 

3432.361 

3501.247 

−41.106 

−40.980 

−40.859 

−40.746 

−40.641 

4600 

4700 

4800 

4900 

5000 

1063.629 

1064.335 

1064.999 

1065.624 

1066.213 

2829.221 

2852.103 

2874.518 

2896.484 

2918.018 

1934.528 

1953.808 

1972.757 

1991.385 

2009.703 

4115.585 

4221.984 

4328.451 

4434.982 

4541.574 

395.982 

390.301 

384.288 

377.867 

371.136 

3570.256 

3639.266 

3708.510 

3777.743 

3847.304 

−40.541 

−40.445 

−40.356 

−40.270 

−40.192 

761
 
3.373. Dibenzo[b,tuv]picene
 

Other names: Benzo[a]naphtho[2,1-h]pyrene 

Formula: C28H16 

Mass: 352.427 g/mol 

CAS Number: 189-18-4 

Point Group: Cs 

Length: 18.02 Å 

Width: 9.197 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.959 

Cartesian coordinates:

C 6.2173 -1.5311 0.0000 C -0.2680 -1.2304 0.0000 H 6.2782 1.8828 0.0000

C 6.7340 -0.2138 0.0000 C 0.6339 -2.3509 0.0000 H 4.4486 -2.7610 0.0000

C 5.8866 0.8591 0.0000 C 1.9745 -2.1635 0.0000 H 4.0175 2.7885 0.0000

C 4.8665 -1.7427 0.0000 C -2.5184 -0.3152 0.0000 H 1.7455 3.7161 0.0000

C 3.9583 -0.6481 0.0000 C -1.9966 0.9975 0.0000 H -0.7123 3.3724 0.0000

C 4.4761 0.6656 0.0000 C -2.9062 2.1120 0.0000 H -2.0714 -2.4290 0.0000

C 3.5975 1.7750 0.0000 C -4.2462 1.9296 0.0000 H 0.2055 -3.3597 0.0000

C 2.2311 1.5877 0.0000 C -3.9556 -0.5106 0.0000 H 2.6717 -3.0157 0.0000

C 1.3183 2.7066 0.0000 C -4.8079 0.6068 0.0000 H -2.4713 3.1232 0.0000

C -0.0180 2.5181 0.0000 C -6.2060 0.4210 0.0000 H -4.9324 2.7843 0.0000

C -0.5961 1.1954 0.0000 C -6.7381 -0.8493 0.0000 H -6.8623 1.2987 0.0000

C -1.6464 -1.4122 0.0000 C -5.8905 -1.9679 0.0000 H -7.8234 -0.9941 0.0000

C 2.5445 -0.8442 0.0000 C -4.5235 -1.8018 0.0000 H -6.3234 -2.9736 0.0000

C 1.6913 0.2651 0.0000 H 6.9129 -2.3765 0.0000 H -3.8497 -2.6722 0.0000

C 0.2671 0.0836 0.0000 H 7.8191 -0.0674 0.0000

762
 
Table 3.373: Table of thermodynamic data as a function of temperature for Dibenzo[b,tuv]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.126 447.975 447.975 ∞

100 113.905 361.655 811.904 −45.025 474.443 521.524 −272.411 

200 225.260 472.853 614.586 −28.347 460.441 574.189 −149.960 

250 289.899 530.013 591.927 −15.479 453.853 603.388 −126.068 

298.15 352.880 586.472 586.472 0.000 447.975 632.736 −110.850 

300 355.271 588.662 586.478 0.655 447.759 633.880 −110.366 

350 418.168 648.198 591.037 20.006 442.330 665.342 −99.295 

400 476.563 707.906 601.915 42.396 437.608 697.522 −91.085 

450 529.526 767.150 616.990 67.572 433.511 730.262 −84.765 

500 576.920 825.442 634.930 95.256 429.955 763.450 −79.755 

600 656.489 937.947 676.141 157.083 424.167 830.723 −72.319 

700 719.475 1044.059 721.200 226.001 419.937 898.844 −67.071 

800 770.013 1143.550 767.844 300.565 417.088 967.458 −63.167 

900 811.201 1236.702 814.821 379.693 415.445 1036.349 −60.147 

1000 845.225 1323.987 861.420 462.567 414.842 1105.380 −57.738 

1100 873.634 1405.917 907.234 548.551 415.083 1174.438 −55.768 

1200 897.558 1482.988 952.035 637.145 416.024 1243.424 −54.124 

1300 917.853 1555.655 995.699 727.942 417.482 1312.321 −52.729 

1400 935.178 1624.325 1038.171 820.616 419.324 1381.094 −51.528 

1500 950.053 1689.366 1079.435 914.896 421.468 1449.727 −50.483 

1600 962.893 1751.101 1119.501 1010.559 423.783 1518.200 −49.563 

1700 974.034 1809.818 1158.395 1107.418 426.194 1586.502 −48.746 

1800 983.747 1865.773 1196.152 1205.318 428.626 1654.726 −48.018 

1900 992.254 1919.195 1232.812 1304.128 431.047 1722.761 −47.361 

2000 999.739 1970.285 1268.418 1403.735 433.403 1790.696 −46.767 

2100 1006.351 2019.226 1303.013 1504.046 435.614 1858.503 −46.227 

2200 1012.217 2066.179 1336.643 1604.981 437.680 1926.210 −45.733 

2300 1017.440 2111.292 1369.349 1706.468 439.596 1993.826 −45.280 

2400 1022.108 2154.694 1401.173 1808.450 441.289 2061.314 −44.862 

2500 1026.294 2196.505 1432.155 1910.874 442.773 2128.851 −44.479 

2600 1030.061 2236.831 1462.333 2013.695 444.010 2196.214 −44.122 

2700 1033.460 2275.771 1491.744 2116.874 445.005 2263.609 −43.791 

2800 1036.539 2313.412 1520.421 2220.376 445.732 2330.994 −43.484 

2900 1039.333 2349.835 1548.397 2324.172 446.159 2398.303 −43.197 

3000 1041.877 2385.114 1575.702 2428.234 446.334 2465.629 −42.930 

3100 1044.199 2419.315 1602.367 2532.540 446.175 2532.875 −42.678 

3200 1046.324 2452.501 1628.418 2637.068 445.727 2600.207 −42.443 

3300 1048.273 2484.729 1653.880 2741.799 444.970 2667.598 −42.224 

3400 1050.064 2516.050 1678.780 2846.717 443.876 2734.927 −42.016 

3500 1051.714 2546.512 1703.139 2951.807 442.450 2802.275 −41.821 

3600 1053.236 2576.162 1726.980 3057.056 440.715 2869.758 −41.638 

3700 1054.645 2605.039 1750.322 3162.450 438.638 2937.311 −41.467 

3800 1055.950 2633.182 1773.187 3267.981 436.192 3004.864 −41.304 

3900 1057.161 2660.627 1795.591 3373.637 433.421 3072.432 −41.150 

4000 1058.287 2687.406 1817.553 3479.410 430.306 3140.218 −41.006 

4100 1059.336 2713.551 1839.089 3585.292 426.812 3208.010 −40.870 

4200 1060.314 2739.090 1860.215 3691.275 422.967 3275.883 −40.741 

4300 1061.228 2764.051 1880.945 3797.353 418.756 3343.760 −40.618 

4400 1062.083 2788.458 1901.294 3903.519 414.190 3411.832 −40.503 

4500 1062.883 2812.335 1921.275 4009.767 409.283 3480.070 −40.395 

4600 1063.635 2835.704 1940.901 4116.094 403.981 3548.430 −40.293 

4700 1064.340 2858.586 1960.184 4222.493 398.300 3616.792 −40.195 

4800 1065.004 2881.001 1979.135 4328.960 392.288 3685.388 −40.104 

4900 1065.628 2902.968 1997.765 4435.492 385.868 3753.973 −40.017 

5000 1066.217 2924.502 2016.085 4542.085 379.136 3822.886 −39.937 

763
 
3.374. 1H-Dibenzo[a,de]naphth[2,3-h]anthracene
 

H

Other names: 1H-Dibenzo[c,uv]pentaphene 

Formula: C29H18 

Mass: 366.453 g/mol 

CAS Number: 195-85-7 

Point Group: C1 

Length: 17.49 Å 

Width: 10.32 Å 

Breadth: 6.101 Å 

L/B Ratio: 1.695 

Cartesian coordinates:

C -1.9438 3.1924 0.5812 C 4.0107 0.6106 -0.2878 H 4.2971 2.7129 -0.6989

C -2.5330 1.9386 0.2181 C 2.6167 0.8143 0.1941 H 4.3296 -2.7740 0.1616

C -1.7584 0.7512 0.3315 C 5.9144 -0.8163 -0.7523 H 2.0762 1.4528 -0.5404

C -0.3661 0.8405 0.7008 C 6.6403 0.2872 -1.1711 H 2.6628 1.4119 1.1356

C 0.1202 2.0542 1.1203 C 6.0591 1.5549 -1.1515 H 2.3545 -3.7906 1.0804

C -0.6716 3.2326 1.0581 C 4.7533 1.7166 -0.7126 H -0.1296 -3.7450 1.2539

C -2.3752 -0.4954 0.1328 C -3.8609 1.8687 -0.2008 H -2.1591 -2.6473 0.3914

C -1.6165 -1.6885 0.4133 C -4.4598 0.6320 -0.4694 H -2.5463 4.1029 0.4889

C -0.2909 -1.6348 0.6889 C -3.7255 -0.5663 -0.2786 H -0.2259 4.1780 1.3850

C 0.4510 -0.3750 0.6337 C -4.3817 -1.8150 -0.5090 H 1.1353 2.1487 1.5321

C 0.4443 -2.8543 0.9745 C -5.6776 -1.8573 -0.9258 H -4.4469 2.7898 -0.3089

C 1.7816 -2.8785 0.8772 C -6.4057 -0.6541 -1.1362 H -3.8042 -2.7362 -0.3369

C 2.5161 -1.6901 0.4730 C -5.8185 0.5539 -0.9125 H -6.1763 -2.8152 -1.1057

C 1.8071 -0.4136 0.4487 H 6.6356 2.4242 -1.4842 H -7.4441 -0.7183 -1.4772

C 3.8218 -1.8014 0.1276 H 7.6713 0.1655 -1.5187 H -6.3721 1.4872 -1.0660

C 4.5937 -0.6609 -0.3088 H 6.3675 -1.8140 -0.7670

764
 
Table 3.374: Table of thermodynamic data as a function of temperature for 1HDibenzo[a,de]naphth[2,3-h]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.434 568.530 568.530 ∞

100 121.197 369.616 849.775 −48.016 598.465 654.919 −342.088 

200 240.419 488.407 639.394 −30.197 582.584 717.720 −187.445 

250 308.802 549.349 615.263 −16.479 575.155 752.364 −157.195 

298.15 375.520 609.456 609.456 0.000 568.530 787.111 −137.896 

300 378.055 611.787 609.463 0.697 568.286 788.466 −137.281 

350 444.794 675.125 614.313 21.284 562.174 825.660 −123.220 

400 506.824 738.628 625.885 45.097 556.866 863.663 −112.780 

450 563.130 801.633 641.920 71.871 552.278 902.293 −104.733 

500 613.553 863.625 661.001 101.312 548.319 941.422 −98.348 

600 698.322 983.284 704.831 167.072 541.956 1020.676 −88.856 

700 765.585 1096.177 752.758 240.393 537.419 1100.852 −82.145 

800 819.701 1202.065 802.375 319.752 534.491 1181.548 −77.146 

900 863.921 1301.250 852.355 404.005 532.963 1262.520 −73.273 

1000 900.533 1394.226 901.943 492.283 532.639 1343.609 −70.181 

1100 931.159 1481.535 950.706 583.912 533.291 1424.692 −67.652 

1200 956.989 1563.695 998.399 678.355 534.753 1505.660 −65.538 

1300 978.925 1641.185 1044.892 775.180 536.818 1586.492 −63.745 

1400 997.667 1714.435 1090.124 874.034 539.335 1667.151 −62.201 

1500 1013.771 1783.829 1134.079 974.626 542.209 1747.619 −60.856 

1600 1027.679 1849.711 1176.764 1076.715 545.295 1827.878 −59.673 

1700 1039.752 1912.385 1218.208 1180.101 548.506 1907.913 −58.622 

1800 1050.281 1972.120 1258.446 1284.614 551.761 1987.827 −57.684 

1900 1059.506 2029.158 1297.520 1390.114 555.021 2067.504 −56.838 

2000 1067.624 2083.715 1335.476 1496.479 558.225 2147.037 −56.074 

2100 1074.797 2135.981 1372.359 1603.607 561.288 2226.398 −55.377 

2200 1081.161 2186.131 1408.217 1711.411 564.208 2305.621 −54.741 

2300 1086.828 2234.318 1443.093 1819.816 566.977 2384.712 −54.157 

2400 1091.894 2280.682 1477.033 1928.757 569.519 2463.636 −53.619 

2500 1096.438 2325.349 1510.078 2038.177 571.845 2542.580 −53.123 

2600 1100.526 2368.433 1542.268 2148.029 573.914 2621.311 −52.662 

2700 1104.217 2410.038 1573.641 2258.269 575.733 2700.043 −52.234 

2800 1107.558 2450.257 1604.235 2368.861 577.271 2778.738 −51.837 

2900 1110.592 2489.176 1634.083 2479.771 578.497 2857.325 −51.465 

3000 1113.354 2526.874 1663.217 2590.970 579.457 2935.903 −51.118 

3100 1115.875 2563.423 1691.670 2702.433 580.069 3014.373 −50.791 

3200 1118.182 2598.887 1719.469 2814.138 580.375 3092.906 −50.485 

3300 1120.298 2633.328 1746.642 2926.063 580.357 3171.476 −50.199 

3400 1122.242 2666.802 1773.216 3038.192 579.984 3249.961 −49.929 

3500 1124.034 2699.359 1799.214 3150.507 579.261 3328.441 −49.673 

3600 1125.688 2731.048 1824.660 3262.994 578.211 3407.039 −49.434 

3700 1127.217 2761.911 1849.576 3375.640 576.802 3485.692 −49.208 

3800 1128.634 2791.991 1873.982 3488.434 575.002 3564.320 −48.994 

3900 1129.949 2821.325 1897.899 3601.364 572.858 3642.948 −48.791 

4000 1131.172 2849.949 1921.344 3714.420 570.351 3721.784 −48.601 

4100 1132.311 2877.894 1944.335 3827.595 567.442 3800.606 −48.419 

4200 1133.373 2905.193 1966.889 3940.880 564.163 3879.495 −48.248 

4300 1134.366 2931.874 1989.021 4054.267 560.497 3958.370 −48.084 

4400 1135.294 2957.963 2010.747 4167.751 556.454 4037.434 −47.929 

4500 1136.164 2983.486 2032.081 4281.324 552.050 4116.656 −47.784 

4600 1136.979 3008.467 2053.036 4394.982 547.228 4195.985 −47.646 

4700 1137.746 3032.927 2073.626 4508.719 542.005 4275.302 −47.514 

4800 1138.466 3056.888 2093.861 4622.529 536.431 4354.848 −47.389 

4900 1139.145 3080.370 2113.755 4736.410 530.426 4434.369 −47.270 

5000 1139.784 3103.390 2133.319 4850.357 524.091 4514.220 −47.159 

765
 
3.375. 4H-Dibenzo[a,de]pentacene
 

Formula: C29H18 

Mass: 366.453 g/mol 

CAS Number: 198-45-8 

Point Group: Cs 

Length: 18.34 Å 

Width: 11.05 Å 

Breadth: 4.171 Å 

L/B Ratio: 1.659 

Cartesian coordinates:

C -7.4109 0.1915 0.0000 C 3.4019 3.1353 0.0000 H -6.3817 2.0685 0.0000

C -7.2946 -1.2319 0.0000 C 2.1543 3.7568 0.0000 H -3.5258 -2.7179 0.0000

C -6.0736 -1.8256 0.0000 C 1.0027 2.9925 0.0000 H -3.9330 2.2693 0.0000

C -6.3023 0.9755 0.0000 C 3.4987 1.7481 0.0000 H -1.0795 -2.5145 0.0000

C -4.9916 0.3881 0.0000 C 2.3335 0.9600 0.0000 H -1.4812 2.4723 0.0000

C -4.8755 -1.0333 0.0000 C 2.4141 -0.4905 0.0000 H 1.3419 -2.3357 0.0000

C -3.6175 -1.6247 0.0000 C 4.8598 1.1416 0.0000 H 4.3132 3.7442 0.0000

C -3.8461 1.1758 0.0000 C 4.8993 -0.3470 0.0000 H 2.0898 4.8497 0.0000

C -2.5723 0.5834 0.0000 C 3.7352 -1.1243 0.0000 H 0.0120 3.4725 0.0000

C -2.4564 -0.8336 0.0000 C 3.8527 -2.5213 0.0000 H 5.4166 1.5134 -0.8861

C -1.1634 -1.4205 0.0000 C 5.0972 -3.1315 0.0000 H 5.4166 1.5134 0.8861

C -1.3926 1.3738 0.0000 C 6.2520 -2.3536 0.0000 H 2.9374 -3.1329 0.0000

C -0.1449 0.7928 0.0000 C 6.1511 -0.9702 0.0000 H 5.1715 -4.2238 0.0000

C -0.0317 -0.6354 0.0000 H -8.4121 0.6347 0.0000 H 7.2366 -2.8322 0.0000

C 1.2791 -1.2351 0.0000 H -8.2107 -1.8316 0.0000 H 7.0583 -0.3552 0.0000

C 1.0742 1.5907 0.0000 H -5.9746 -2.9170 0.0000

766
 
Table 3.375: Table of thermodynamic data as a function of temperature for 4HDibenzo[a,de]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.741 479.486 479.486 ∞

100 123.758 375.431 856.065 −48.063 509.373 565.245 −295.248 

200 240.334 495.066 645.760 −30.139 493.598 627.402 −163.857 

250 308.153 555.920 621.680 −16.440 486.149 661.715 −138.255 

298.15 374.600 615.887 615.887 0.000 479.486 696.149 −121.960 

300 377.128 618.212 615.894 0.695 479.240 697.492 −121.442 

350 443.744 681.397 620.732 21.233 473.077 734.369 −109.596 

400 505.737 744.757 632.277 44.992 467.716 772.061 −100.819 

450 562.055 807.634 648.275 71.711 463.074 810.388 −94.065 

500 612.519 869.515 667.315 101.100 459.062 849.221 −88.716 

600 697.413 988.996 711.059 166.762 452.602 927.894 −80.779 

700 764.818 1101.759 758.902 240.000 447.981 1007.506 −75.179 

800 819.068 1207.554 808.443 319.289 444.983 1087.649 −71.015 

900 863.404 1306.671 858.355 403.484 443.398 1168.075 −67.792 

1000 900.113 1399.598 907.882 491.716 443.027 1248.625 −65.220 

1100 930.818 1486.871 956.592 583.307 443.641 1329.173 −63.116 

1200 956.711 1569.004 1004.238 677.719 445.072 1409.608 −61.357 

1300 978.698 1646.473 1050.689 774.519 447.112 1489.910 −59.864 

1400 997.481 1719.708 1095.885 873.352 449.609 1570.042 −58.578 

1500 1013.616 1789.091 1139.806 973.927 452.466 1649.983 −57.456 

1600 1027.551 1854.964 1182.463 1076.002 455.537 1729.716 −56.468 

1700 1039.644 1917.630 1223.880 1179.376 458.737 1809.226 −55.590 

1800 1050.190 1977.360 1264.094 1283.880 461.981 1888.616 −54.805 

1900 1059.429 2034.394 1303.146 1389.371 465.233 1967.769 −54.097 

2000 1067.558 2088.946 1341.082 1495.728 468.430 2046.779 −53.455 

2100 1074.740 2141.210 1377.948 1602.851 471.487 2125.617 −52.871 

2200 1081.111 2191.357 1413.789 1710.649 474.402 2204.317 −52.336 

2300 1086.785 2239.542 1448.651 1819.050 477.166 2282.885 −51.845 

2400 1091.856 2285.904 1482.577 1927.986 479.704 2361.287 −51.391 

2500 1096.404 2330.570 1515.608 2037.403 482.026 2439.709 −50.974 

2600 1100.497 2373.653 1547.786 2147.252 484.093 2517.918 −50.585 

2700 1104.190 2415.256 1579.149 2257.489 485.908 2596.128 −50.224 

2800 1107.535 2455.474 1609.732 2368.078 487.444 2674.302 −49.889 

2900 1110.571 2494.393 1639.570 2478.986 488.668 2752.367 −49.574 

3000 1113.335 2532.090 1668.696 2590.184 489.626 2830.423 −49.281 

3100 1115.858 2568.638 1697.140 2701.645 490.236 2908.371 −49.005 

3200 1118.167 2604.102 1724.931 2813.348 490.541 2986.383 −48.747 

3300 1120.284 2638.543 1752.097 2925.272 490.521 3064.432 −48.505 

3400 1122.230 2672.016 1778.663 3037.399 490.147 3142.395 −48.276 

3500 1124.022 2704.573 1804.655 3149.713 489.423 3220.354 −48.060 

3600 1125.677 2736.261 1830.095 3262.199 488.372 3298.430 −47.858 

3700 1127.207 2767.125 1855.005 3374.844 486.961 3376.562 −47.668 

3800 1128.625 2797.204 1879.405 3487.637 485.160 3454.669 −47.487 

3900 1129.941 2826.538 1903.316 3600.566 483.015 3532.776 −47.315 

4000 1131.164 2855.161 1926.756 3713.622 480.507 3611.090 −47.155 

4100 1132.304 2883.107 1949.742 3826.796 477.598 3689.391 −47.002 

4200 1133.366 2910.406 1972.291 3940.080 474.319 3767.758 −46.858 

4300 1134.359 2937.086 1994.419 4053.467 470.651 3846.112 −46.720 

4400 1135.288 2963.175 2016.141 4166.950 466.608 3924.655 −46.591 

4500 1136.158 2988.698 2037.471 4280.522 462.203 4003.355 −46.469 

4600 1136.974 3013.679 2058.422 4394.179 457.381 4082.164 −46.353 

4700 1137.741 3038.139 2079.008 4507.915 452.157 4160.960 −46.243 

4800 1138.462 3062.100 2099.240 4621.726 446.583 4239.984 −46.139 

4900 1139.141 3085.581 2119.131 4735.606 440.577 4318.984 −46.040 

5000 1139.780 3108.602 2138.691 4849.553 434.242 4398.314 −45.948 

767
 
3.376. Dicyclopenta[a,j]coronene
 

Formula: C30H14 

Mass: 374.432 g/mol 

CAS Number: 90207-46-8 

Point Group: D2h 

Length: 16.25 Å 

Width: 11.68 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.392 

Cartesian coordinates:

C 4.9747 -1.2059 -0.0002 C -3.6727 0.7836 -0.0005 H 6.9256 -0.0790 0.0000

C 3.6728 -0.7836 -0.0001 C -2.4251 1.5028 -0.0007 H 5.3426 -2.2300 -0.0004

C 3.6645 0.6866 0.0002 C -4.9747 1.2059 -0.0008 H 5.4044 2.1340 0.0004

C 5.0701 1.0986 0.0003 C -5.8390 0.0256 -0.0005 H 1.3136 4.6264 0.0007

C 5.8390 -0.0256 0.0000 C -5.0701 -1.0986 0.0019 H 3.4506 3.3693 0.0008

C 2.5082 1.3999 0.0002 C 0.0494 2.8438 0.0001 H -3.2974 3.4656 -0.0008

C 1.2398 0.6824 0.0000 C -1.1320 3.5505 -0.0001 H -1.1209 4.6469 0.0002

C 1.2136 -0.7297 -0.0001 C -2.3711 2.8789 -0.0006 H -1.3136 -4.6264 -0.0007

C 2.4251 -1.5028 -0.0002 C -0.0495 -2.8438 -0.0002 H -3.4506 -3.3693 -0.0001

C 0.0334 1.4099 -0.0001 C -1.3256 -3.5299 -0.0002 H 3.2974 -3.4656 -0.0004

C -1.2136 0.7297 -0.0004 C -2.4854 -2.8484 0.0001 H 1.1209 -4.6469 -0.0005

C -1.2398 -0.6824 -0.0000 C 2.3711 -2.8789 -0.0003 H -5.4044 -2.1340 0.0020

C -0.0334 -1.4099 -0.0001 C 1.1320 -3.5505 -0.0003 H -6.9255 0.0790 0.0006

C -2.5082 -1.3999 0.0005 C 2.4854 2.8484 0.0005 H -5.3426 2.2300 -0.0017

C -3.6645 -0.6866 0.0010 C 1.3256 3.5300 0.0005

768
 
Table 3.376: Table of thermodynamic data as a function of temperature for Dicyclopenta[a,j]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −52.382 721.433 721.433 ∞

100 110.898 336.235 794.372 −45.814 743.626 783.367 −409.181 

200 229.514 447.717 592.983 −29.053 731.748 827.874 −216.214 

250 297.231 506.164 569.740 −15.894 726.255 852.539 −178.125 

298.15 362.712 564.136 564.136 0.000 721.433 877.313 −153.699 

300 365.189 566.387 564.143 0.673 721.256 878.278 −152.919 

350 430.097 627.610 568.830 20.573 716.883 904.806 −135.032 

400 489.974 689.013 580.017 43.599 713.149 931.904 −121.692 

450 543.976 749.901 595.518 69.472 709.956 959.445 −111.367 

500 592.046 809.753 613.959 97.897 707.206 987.339 −103.145 

600 672.149 925.077 656.291 161.272 702.738 1043.809 −90.870 

700 734.920 1033.595 702.524 231.750 699.460 1100.936 −82.151 

800 784.792 1135.108 750.324 307.827 697.237 1158.443 −75.637 

900 825.074 1229.951 798.407 388.390 695.931 1216.164 −70.583 

1000 858.087 1318.645 846.045 472.601 695.424 1274.001 −66.546 

1100 885.470 1401.753 892.826 559.820 695.550 1331.868 −63.244 

1200 908.404 1479.811 938.523 649.547 696.201 1389.679 −60.490 

1300 927.771 1553.309 983.015 741.382 697.219 1447.433 −58.157 

1400 944.241 1622.683 1026.251 835.004 698.494 1505.101 −56.155 

1500 958.340 1688.322 1068.221 930.151 699.965 1562.675 −54.416 

1600 970.479 1750.569 1108.939 1026.607 701.514 1620.137 −52.891 

1700 980.989 1809.726 1148.436 1124.193 703.081 1677.476 −51.542 

1800 990.136 1866.063 1186.752 1222.760 704.600 1734.792 −50.341 

1900 998.136 1919.816 1223.931 1322.182 706.048 1791.969 −49.264 

2000 1005.164 1971.196 1260.019 1422.354 707.381 1849.100 −48.293 

2100 1011.367 2020.392 1295.064 1523.187 708.522 1906.155 −47.412 

2200 1016.864 2067.570 1329.113 1624.604 709.476 1963.159 −46.610 

2300 1021.754 2112.881 1362.212 1726.540 710.244 2020.129 −45.878 

2400 1026.122 2156.461 1394.403 1828.938 710.755 2077.014 −45.204 

2500 1030.036 2198.430 1425.730 1931.749 711.027 2134.005 −44.587 

2600 1033.557 2238.898 1456.232 2034.932 711.023 2190.865 −44.014 

2700 1036.732 2277.966 1485.947 2138.449 710.752 2247.812 −43.486 

2800 1039.606 2315.722 1514.912 2242.268 710.189 2304.792 −42.996 

2900 1042.214 2352.249 1543.159 2346.361 709.304 2361.743 −42.539 

3000 1044.588 2387.623 1570.721 2450.703 708.147 2418.760 −42.113 

3100 1046.754 2421.910 1597.629 2555.272 706.636 2475.733 −41.715 

3200 1048.735 2455.175 1623.910 2660.048 704.817 2532.843 −41.344 

3300 1050.551 2487.475 1649.592 2765.014 702.675 2590.058 −40.996 

3400 1052.220 2518.862 1674.699 2870.153 700.177 2647.245 −40.669 

3500 1053.757 2549.386 1699.256 2975.453 697.332 2704.492 −40.362 

3600 1055.176 2579.091 1723.285 3080.901 694.164 2761.925 −40.074 

3700 1056.488 2608.020 1746.808 3186.485 690.640 2819.462 −39.803 

3800 1057.703 2636.211 1769.844 3292.195 686.736 2877.041 −39.547 

3900 1058.830 2663.700 1792.412 3398.023 682.492 2934.664 −39.305 

4000 1059.879 2690.521 1814.531 3503.959 677.894 2992.556 −39.078 

4100 1060.855 2716.704 1836.217 3609.996 672.904 3050.486 −38.863 

4200 1061.765 2742.279 1857.487 3716.127 667.553 3108.534 −38.659 

4300 1062.615 2767.273 1878.355 3822.347 661.826 3166.615 −38.466 

4400 1063.411 2791.711 1898.836 3928.649 655.733 3224.932 −38.284 

4500 1064.156 2815.617 1918.945 4035.027 649.291 3283.449 −38.112 

4600 1064.855 2839.014 1938.693 4141.478 642.442 3342.130 −37.950 

4700 1065.511 2861.922 1958.093 4247.997 635.204 3400.838 −37.795 

4800 1066.128 2884.361 1977.157 4354.579 627.626 3459.820 −37.650 

4900 1066.709 2906.350 1995.897 4461.221 619.628 3518.814 −37.510 

5000 1067.257 2927.906 2014.322 4567.920 611.311 3578.175 −37.380 

769
 
3.377. Dibenz[e,ghi]indeno[1,2,3,4-pqra]perylene
 

Formula: C30H14 

Mass: 374.432 g/mol 

CAS Number: 75449-96-6 

Point Group: C1 

Length: 13.77 Å 

Width: 12.34 Å 

Breadth: 4.630 Å 

L/B Ratio: 1.115 

Cartesian coordinates:

C -4.4601 -0.7052 0.0951 C 4.0286 -1.7693 0.1759 H -1.6238 3.5798 0.1159

C -3.1094 -0.3430 -0.0101 C 4.2314 -0.3777 0.1178 H -3.4033 -3.0825 0.2254

C -2.7736 1.0349 -0.0425 C 3.1553 0.4721 -0.1405 H -1.5670 -4.7628 0.3122

C -3.7921 1.9929 0.0420 C 1.3716 2.0075 -0.2678 H 0.9248 -5.2751 0.3308

C -5.1190 1.6105 0.1419 C 2.8040 1.9292 -0.0778 H 3.2639 -4.4864 0.3632

C -5.4536 0.2563 0.1656 C 0.5039 3.0708 -0.0440 H 4.8946 -2.4117 0.3737

C -1.3815 1.4638 -0.1594 C -0.8977 2.7678 -0.0360 H 5.2318 0.0270 0.3004

C -0.4647 0.3921 -0.3518 C 0.0221 -3.3167 0.0416 H 4.4725 3.2066 0.4183

C -0.7653 -1.0103 -0.2422 C -1.3298 -3.7038 0.1596 H 3.0766 5.2250 0.5912

C -2.0920 -1.3961 -0.0589 C -2.3532 -2.7713 0.1123 H 0.6252 5.2083 0.4008

C 0.2942 -1.9615 -0.1894 C 2.4410 -3.7792 0.2122 H -3.5092 3.0561 0.0299

C 1.6695 -1.5476 -0.2313 C 1.1487 -4.2100 0.1983 H -5.9057 2.3693 0.2031

C 1.9370 -0.1991 -0.3787 C 1.1957 4.2859 0.2517 H -6.5032 -0.0456 0.2420

C 0.8553 0.7218 -0.4642 C 2.5675 4.2810 0.3635 H -4.7099 -1.7777 0.1244

C 2.7667 -2.3843 0.0407 C 3.3971 3.1185 0.2379

770
 
Table 3.377: Table of thermodynamic 

Dibenz[e,ghi]indeno[1,2,3,4-pqra]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

105.629 

222.025 

288.928 

S ◦

0.0 

348.017 

455.025 

511.711 

− G◦−H◦(298 K) 

T

∞

791.481 

596.242 

573.629 

H◦(T) − H◦(Tr) 

−50.786 

−44.346 

−28.243 

−15.479 

Δf H◦

571.408 

595.067 

582.533 

576.644 

Δf G◦

571.408 

633.631 

677.196 

701.542 

log Kf

∞

−330.968 

−176.862 

−146.576 

298.15 353.842 568.168 568.168 0.000 571.408 726.086 −127.205 

300 

350 

400 

450 

500 

356.302 

420.948 

480.854 

535.108 

583.581 

570.364 

630.194 

690.374 

750.200 

809.138 

568.175 

572.752 

583.694 

598.877 

616.965 

0.657 

20.105 

42.672 

68.095 

96.086 

571.214 

566.388 

562.197 

558.553 

555.370 

727.043 

753.408 

780.408 

807.908 

835.811 

−126.587 

−112.438 

−101.909 

−93.778 

−87.315 

600 

700 

800 

900 

1000 

664.720 

728.589 

779.470 

820.619 

854.355 

923.007 

1030.463 

1131.198 

1225.465 

1313.729 

658.566 

704.099 

751.259 

798.770 

845.900 

158.665 

228.455 

303.951 

384.026 

467.829 

550.106 

546.140 

543.335 

541.542 

540.626 

892.419 

949.808 

1007.669 

1065.811 

1124.119 

−77.690 

−70.874 

−65.793 

−61.857 

−58.717 

1100 

1200 

1300 

1400 

1500 

882.328 

905.743 

925.500 

942.290 

956.650 

1396.510 

1474.316 

1547.616 

1616.834 

1682.348 

892.233 

937.531 

981.668 

1024.588 

1066.275 

554.705 

644.142 

735.732 

829.144 

924.109 

540.410 

540.771 

541.544 

542.608 

543.897 

1182.495 

1240.844 

1299.158 

1357.403 

1415.569 

−56.151 

−54.011 

−52.200 

−50.644 

−49.293 

1600 

1700 

1800 

1900 

2000 

969.005 

979.694 

988.991 

997.117 

1004.253 

1744.493 

1803.567 

1859.834 

1913.528 

1964.859 

1106.738 

1146.005 

1184.112 

1221.100 

1257.014 

1020.407 

1117.855 

1216.300 

1315.614 

1415.690 

545.288 

546.718 

548.114 

549.455 

550.691 

1473.633 

1531.584 

1589.520 

1647.322 

1705.085 

−48.108 

−47.059 

−46.126 

−45.287 

−44.531 

2100 

2200 

2300 

2400 

2500 

1010.547 

1016.123 

1021.082 

1025.509 

1029.475 

2014.012 

2061.154 

2106.434 

2149.986 

2191.931 

1291.899 

1325.801 

1358.764 

1390.830 

1422.040 

1516.436 

1617.775 

1719.640 

1821.974 

1924.727 

551.745 

552.621 

553.319 

553.766 

553.979 

1762.775 

1820.420 

1878.032 

1935.564 

1993.203 

−43.846 

−43.221 

−42.651 

−42.126 

−41.645 

2600 

2700 

2800 

2900 

3000 

1033.041 

1036.257 

1039.167 

1041.807 

1044.209 

2232.379 

2271.427 

2309.167 

2345.679 

2381.039 

1452.434 

1482.048 

1510.918 

1539.077 

1566.556 

2027.856 

2131.323 

2235.097 

2339.148 

2443.450 

553.922 

553.601 

552.992 

552.065 

550.868 

2050.714 

2108.315 

2165.949 

2223.557 

2281.231 

−41.199 

−40.787 

−40.405 

−40.050 

−39.719 

3100 

3200 

3300 

3400 

3500 

1046.400 

1048.404 

1050.242 

1051.930 

1053.484 

2415.315 

2448.569 

2480.859 

2512.237 

2542.753 

1593.385 

1619.593 

1645.205 

1670.247 

1694.741 

2547.982 

2652.724 

2757.658 

2862.768 

2968.039 

549.320 

547.468 

545.294 

542.765 

539.892 

2338.863 

2396.633 

2454.509 

2512.358 

2570.268 

−39.409 

−39.120 

−38.851 

−38.597 

−38.358 

3600 

3700 

3800 

3900 

4000 

1054.919 

1056.245 

1057.473 

1058.613 

1059.673 

2572.451 

2601.373 

2629.557 

2657.041 

2683.856 

1718.712 

1742.178 

1765.161 

1787.679 

1809.749 

3073.460 

3179.019 

3284.706 

3390.511 

3496.426 

536.698 

533.149 

529.221 

524.955 

520.336 

2628.365 

2686.566 

2744.810 

2803.099 

2861.657 

−38.136 

−37.927 

−37.729 

−37.543 

−37.369 

4100 

4200 

4300 

4400 

4500 

1060.659 

1061.579 

1062.438 

1063.242 

1063.995 

2710.034 

2735.605 

2760.594 

2785.029 

2808.931 

1831.390 

1852.615 

1873.442 

1893.883 

1913.953 

3602.443 

3708.556 

3814.757 

3921.041 

4027.404 

515.326 

509.956 

504.211 

498.100 

491.642 

2920.254 

2978.969 

3037.718 

3096.703 

3155.888 

−37.204 

−37.048 

−36.900 

−36.762 

−36.632 

4600 

4700 

4800 

4900 

5000 

1064.701 

1065.364 

1065.987 

1066.574 

1067.127 

2832.324 

2855.229 

2877.665 

2899.651 

2921.205 

1933.664 

1953.029 

1972.059 

1990.766 

2009.160 

4133.839 

4240.342 

4346.910 

4453.539 

4560.224 

484.777 

477.524 

469.931 

461.920 

453.590 

3215.238 

3274.615 

3334.267 

3393.930 

3453.961 

−36.509 

−36.393 

−36.283 

−36.179 

−36.083 

771
 
3.378. Dibenzo[mn,qr]fluoreno[2,1,9,8,7-defghi]naphthacene
 

Formula: C30H14 

Mass: 374.432 g/mol 

CAS Number: 76759-99-4 

Point Group: C2v 

Length: 14.29 Å 

Width: 11.51 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.241 

Cartesian coordinates:

C -0.7586 2.5641 0.0000 C -1.3507 -1.6251 0.0000 H -3.9680 3.6852 0.0000

C -1.1273 1.1956 0.0000 C -2.3960 0.6691 0.0000 H -1.6512 4.5371 0.0000

C -0.0016 0.3227 0.0000 C 0.0052 -1.0427 0.0000 H -5.6457 1.6856 0.0000

C 1.1154 1.2067 0.0000 C 3.1138 2.9940 0.0000 H -5.9400 -0.7695 0.0000

C 0.7332 2.5715 0.0000 C 1.7889 3.4742 0.0000 H -5.0346 -3.0567 0.0000

C -3.1433 2.9630 0.0000 C 1.3668 -1.6115 0.0000 H -3.0751 -4.5759 0.0000

C -1.8232 3.4563 0.0000 C 1.6469 -2.9785 0.0000 H -0.8003 -3.7253 0.0000

C -3.4606 1.5950 0.0000 C 2.9542 -3.4622 0.0000 H 3.9313 3.7244 0.0000

C -4.7796 1.0152 0.0000 C 4.0445 -2.6066 0.0000 H 1.6062 4.5532 0.0000

C -4.9337 -0.3333 0.0000 C 2.3893 0.6928 0.0000 H 0.8370 -3.7169 0.0000

C -3.8212 -1.2615 0.0000 C 2.5094 -0.7370 0.0000 H 3.1203 -4.5452 0.0000

C -4.0185 -2.6466 0.0000 C 3.8335 -1.2235 0.0000 H 5.0646 -3.0066 0.0000

C -2.9198 -3.4913 0.0000 C 4.9367 -0.2843 0.0000 H 5.9473 -0.7106 0.0000

C -1.6173 -2.9947 0.0000 C 4.7693 1.0625 0.0000 H 5.6287 1.7415 0.0000

C -2.5020 -0.7619 0.0000 C 3.4447 1.6293 0.0000

772
 
Table 3.378: Table of thermodynamic data 

Dibenzo[mn,qr]fluoreno[2,1,9,8,7-defghi]naphthacene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

105.202 

222.294 

289.376 

S ◦

0.0 

341.394 

448.298 

505.066 

− G◦−H◦(298 K) 

T

∞

785.168 

589.722 

567.076 

H◦(T) − H◦(Tr) 

−50.789 

−44.377 

−28.285 

−15.502 

Δf H◦

561.627 

585.255 

572.710 

566.840 

Δf G◦

561.627 

624.481 

668.719 

693.399 

log Kf

∞

−326.189 

−174.648 

−144.875 

298.15 354.330 561.607 561.607 0.000 561.627 718.261 −125.834 

300 

350 

400 

450 

500 

356.790 

421.418 

481.288 

535.502 

583.936 

563.806 

623.710 

683.951 

743.825 

802.803 

561.614 

566.197 

577.152 

592.351 

610.456 

0.658 

20.130 

42.720 

68.164 

96.173 

561.434 

556.632 

552.463 

548.840 

545.676 

719.230 

745.921 

773.244 

801.064 

829.284 

−125.227 

−111.320 

−100.973 

−92.983 

−86.633 

600 

700 

800 

900 

1000 

665.000 

728.799 

779.618 

820.716 

854.411 

916.730 

1024.224 

1124.983 

1219.264 

1307.536 

652.091 

697.655 

744.843 

792.377 

839.527 

158.784 

228.598 

304.112 

384.199 

468.009 

540.443 

536.502 

533.715 

531.934 

531.026 

886.522 

944.538 

1003.021 

1061.784 

1120.712 

−77.177 

−70.481 

−65.489 

−61.623 

−58.539 

1100 

1200 

1300 

1400 

1500 

882.353 

905.745 

925.485 

942.263 

956.615 

1390.321 

1468.128 

1541.427 

1610.644 

1676.155 

885.876 

931.188 

975.337 

1018.267 

1059.963 

554.890 

644.328 

735.917 

829.327 

924.289 

530.813 

531.176 

531.948 

533.010 

534.296 

1179.707 

1238.675 

1297.607 

1356.472 

1415.256 

−56.018 

−53.917 

−52.137 

−50.610 

−49.283 

1600 

1700 

1800 

1900 

2000 

968.965 

979.651 

988.946 

997.071 

1004.207 

1738.298 

1797.369 

1853.634 

1907.326 

1958.654 

1100.433 

1139.707 

1177.819 

1214.812 

1250.730 

1020.583 

1118.027 

1216.467 

1315.777 

1415.848 

535.683 

537.108 

538.501 

539.837 

541.068 

1473.939 

1532.511 

1591.066 

1649.488 

1707.872 

−48.118 

−47.087 

−46.171 

−45.347 

−44.604 

2100 

2200 

2300 

2400 

2500 

1010.502 

1016.079 

1021.039 

1025.467 

1029.435 

2007.805 

2054.945 

2100.223 

2143.773 

2185.717 

1285.619 

1319.525 

1352.490 

1384.559 

1415.771 

1516.590 

1617.925 

1719.786 

1822.115 

1924.864 

542.118 

542.990 

543.683 

544.126 

544.334 

1766.183 

1824.448 

1882.681 

1940.834 

1999.095 

−43.930 

−43.317 

−42.756 

−42.240 

−41.768 

2600 

2700 

2800 

2900 

3000 

1033.002 

1036.220 

1039.131 

1041.773 

1044.176 

2226.163 

2265.210 

2302.948 

2339.460 

2374.818 

1446.167 

1475.783 

1504.655 

1532.815 

1560.295 

2027.989 

2131.452 

2235.222 

2339.270 

2443.569 

544.273 

543.949 

543.336 

542.405 

541.206 

2057.227 

2115.449 

2173.705 

2231.935 

2290.231 

−41.329 

−40.925 

−40.550 

−40.201 

−39.876 

3100 

3200 

3300 

3400 

3500 

1046.369 

1048.375 

1050.213 

1051.902 

1053.458 

2409.093 

2442.346 

2474.635 

2506.012 

2536.527 

1587.126 

1613.335 

1638.948 

1663.990 

1688.486 

2548.098 

2652.837 

2757.767 

2862.874 

2968.143 

539.655 

537.799 

535.622 

533.091 

530.215 

2348.486 

2406.877 

2465.377 

2523.848 

2582.380 

−39.571 

−39.287 

−39.023 

−38.773 

−38.539 

3600 

3700 

3800 

3900 

4000 

1054.893 

1056.221 

1057.450 

1058.591 

1059.651 

2566.224 

2595.146 

2623.330 

2650.812 

2677.627 

1712.457 

1735.924 

1758.908 

1781.426 

1803.498 

3073.562 

3179.118 

3284.803 

3390.605 

3496.518 

527.019 

523.467 

519.536 

515.268 

510.647 

2641.099 

2699.923 

2758.790 

2817.702 

2876.882 

−38.321 

−38.115 

−37.921 

−37.738 

−37.567 

4100 

4200 

4300 

4400 

4500 

1060.639 

1061.559 

1062.419 

1063.224 

1063.977 

2703.805 

2729.375 

2754.364 

2778.798 

2802.700 

1825.138 

1846.365 

1867.191 

1887.633 

1907.703 

3602.533 

3708.644 

3814.843 

3921.126 

4027.486 

505.635 

500.262 

494.516 

488.403 

481.943 

2936.103 

2995.440 

3054.812 

3114.420 

3174.229 

−37.406 

−37.253 

−37.108 

−36.972 

−36.845 

4600 

4700 

4800 

4900 

5000 

1064.684 

1065.347 

1065.971 

1066.559 

1067.113 

2826.093 

2848.998 

2871.433 

2893.419 

2914.972 

1927.415 

1946.780 

1965.811 

1984.518 

2002.912 

4133.920 

4240.421 

4346.988 

4453.615 

4560.298 

475.076 

467.822 

460.227 

452.214 

443.883 

3234.202 

3294.202 

3354.477 

3414.764 

3475.418 

−36.725 

−36.610 

−36.503 

−36.401 

−36.307 

773
 
3.379. Dibenzo[bc,ef]coronene
 

Other names: Anthrodianthrene 

2,3,4,5-Dibenzocoronene 

vic-diperi-Dibenzocoronene 

Formula: C30H14 

Mass: 374.432 g/mol 

CAS Number: 190-31-8 

Point Group: C2v 

Length: 12.85 Å 

Width: 11.68 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.100 

Cartesian coordinates:

C -3.9917 -1.4080 0.0000 C -1.5688 -1.4114 0.0000 H -4.9460 -0.8588 0.0000

C -3.9915 -2.8178 0.0000 C -2.7916 0.7606 0.0000 H -4.9500 -3.3473 0.0000

C -2.8130 -3.5156 0.0000 C -2.7367 3.5753 0.0000 H -2.8101 -4.6114 0.0000

C -1.5706 -2.8253 0.0000 C -3.9299 2.9030 0.0000 H -0.3617 -4.6286 0.0000

C -0.3444 -3.5317 0.0000 C -3.9605 1.4936 0.0000 H 2.1009 -4.6512 0.0000

C 0.8605 -2.8556 0.0000 C -1.5094 2.8585 0.0000 H 4.2544 -3.4238 0.0000

C 2.1249 -3.5553 0.0000 C -1.5380 1.4449 0.0000 H 5.4953 -1.2991 0.0000

C 3.2990 -2.8864 0.0000 C -0.3156 0.7237 0.0000 H 5.5220 1.1805 0.0000

C 3.3375 -1.4444 0.0000 C -0.2683 3.5383 0.0000 H -2.7102 4.6709 0.0000

C 4.5522 -0.7406 0.0000 C 0.9218 2.8364 0.0000 H -4.8769 3.4530 0.0000

C 4.5671 0.6424 0.0000 C 0.9028 1.4098 0.0000 H -4.9264 0.9651 0.0000

C 2.1246 -0.7306 0.0000 C 2.1398 0.6847 0.0000 H -0.2619 4.6353 0.0000

C 0.8723 -1.4289 0.0000 C 3.3679 1.3721 0.0000 H 4.3271 3.3314 0.0000

C -0.3311 -0.7167 0.0000 C 3.3604 2.8147 0.0000 H 2.2006 4.6049 0.0000

C -2.8074 -0.7004 0.0000 C 2.2009 3.5087 0.0000

774
 
Table 3.379: Table of thermodynamic data as a function of temperature for Dibenzo[bc,ef]coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.924 437.665 437.665 ∞

100 101.102 332.594 771.308 −43.871 461.800 501.905 −262.163 

200 220.035 437.346 577.737 −28.078 448.955 547.154 −142.899 

250 287.301 493.636 555.247 −15.403 442.978 572.394 −119.593 

298.15 352.259 549.812 549.812 0.000 437.665 597.816 −104.733 

300 354.719 551.999 549.819 0.654 437.468 598.807 −104.259 

350 419.335 611.582 554.377 20.022 432.563 626.096 −93.438 

400 479.239 671.546 565.275 42.508 428.290 654.033 −85.406 

450 533.539 731.184 580.402 67.852 424.567 682.479 −79.218 

500 582.096 789.961 598.428 95.766 421.307 711.336 −74.311 

600 663.455 903.579 639.900 158.207 415.905 769.875 −67.022 

700 727.546 1010.856 685.310 227.882 411.824 829.217 −61.876 

800 778.618 1111.465 732.360 303.284 408.925 889.045 −58.048 

900 819.921 1205.641 779.773 383.281 407.054 949.166 −55.087 

1000 853.780 1293.838 826.817 467.020 406.075 1009.460 −52.728 

1100 881.850 1376.569 873.073 553.845 405.807 1069.828 −50.801 

1200 905.341 1454.336 918.305 643.238 406.124 1130.173 −49.194 

1300 925.159 1527.607 962.383 734.791 406.860 1190.486 −47.833 

1400 941.998 1596.801 1005.251 828.171 407.892 1250.733 −46.664 

1500 956.397 1662.296 1046.890 923.109 409.154 1310.903 −45.649 

1600 968.785 1724.426 1087.311 1019.383 410.521 1370.973 −44.757 

1700 979.501 1783.487 1126.540 1116.810 411.930 1430.932 −43.966 

1800 988.820 1839.744 1164.612 1215.237 413.309 1490.876 −43.263 

1900 996.965 1893.430 1201.569 1314.535 414.633 1550.687 −42.630 

2000 1004.116 1944.753 1237.455 1414.597 415.855 1610.461 −42.060 

2100 1010.424 1993.900 1272.314 1515.330 416.896 1670.162 −41.542 

2200 1016.012 2041.036 1306.192 1616.658 417.761 1729.818 −41.070 

2300 1020.980 2086.312 1339.132 1718.512 418.448 1789.442 −40.639 

2400 1025.416 2129.860 1371.178 1820.836 418.885 1848.986 −40.241 

2500 1029.390 2171.801 1402.369 1923.580 419.089 1908.639 −39.878 

2600 1032.963 2212.245 1432.745 2026.701 419.024 1968.162 −39.540 

2700 1036.185 2251.291 1462.343 2130.161 418.696 2027.776 −39.229 

2800 1039.100 2289.028 1491.197 2233.927 418.079 2087.424 −38.941 

2900 1041.745 2325.539 1519.341 2337.972 417.146 2147.046 −38.672 

3000 1044.151 2360.897 1546.807 2442.268 415.943 2206.735 −38.422 

3100 1046.346 2395.170 1573.624 2546.795 414.390 2266.381 −38.187 

3200 1048.354 2428.423 1599.819 2651.531 412.532 2326.165 −37.970 

3300 1050.195 2460.711 1625.420 2756.460 410.353 2386.057 −37.767 

3400 1051.886 2492.088 1650.451 2861.565 407.820 2445.921 −37.576 

3500 1053.443 2522.602 1674.936 2966.833 404.943 2505.845 −37.397 

3600 1054.879 2552.299 1698.896 3072.250 401.745 2565.957 −37.230 

3700 1056.208 2581.220 1722.354 3177.805 398.192 2626.173 −37.074 

3800 1057.438 2609.404 1745.328 3283.488 394.260 2686.433 −36.927 

3900 1058.580 2636.886 1767.837 3389.290 389.991 2746.737 −36.788 

4000 1059.641 2663.700 1789.900 3495.201 385.368 2807.310 −36.659 

4100 1060.629 2689.878 1811.533 3601.215 380.355 2867.923 −36.537 

4200 1061.550 2715.448 1832.751 3707.325 374.982 2928.654 −36.422 

4300 1062.411 2740.437 1853.571 3813.523 369.234 2989.419 −36.313 

4400 1063.216 2764.870 1874.006 3919.805 363.121 3050.419 −36.212 

4500 1063.970 2788.773 1894.069 4026.165 356.660 3111.621 −36.118 

4600 1064.677 2812.165 1913.774 4132.598 349.793 3172.986 −36.030 

4700 1065.341 2835.070 1933.134 4239.099 342.538 3234.379 −35.945 

4800 1065.965 2857.505 1952.158 4345.665 334.943 3296.047 −35.868 

4900 1066.553 2879.491 1970.860 4452.291 326.929 3357.727 −35.793 

5000 1067.107 2901.044 1989.249 4558.974 318.597 3419.774 −35.725 

775
 
3.380. Naphtho[8,1,2-abc]coronene
 

Other names: Naphtho[5,4,3-abc]coronene 

Formula: C30H14 

Mass: 374.432 g/mol 

CAS Number: 6596-38-9 

Point Group: Cs 

Length: 14.09 Å 

Width: 11.66 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.209 

Cartesian coordinates:

C 5.0998 0.4309 0.0000 C -0.7774 -1.3744 0.0000 H 6.1306 0.0591 0.0000

C 4.8514 1.7978 0.0000 C -2.9343 3.2555 0.0000 H 5.6894 2.5028 0.0000

C 3.5486 2.2791 0.0000 C -3.9640 2.3666 0.0000 H 3.3511 3.3622 0.0000

C 4.0359 -0.4756 0.0000 C -1.5751 2.8073 0.0000 H 3.4198 -3.8582 0.0000

C 3.2390 -2.7770 0.0000 C -1.3073 1.4282 0.0000 H 5.3058 -2.2493 0.0000

C 4.2667 -1.9000 0.0000 C 0.0368 0.9631 0.0000 H 1.0055 -4.3002 0.0000

C 1.8693 -2.3221 0.0000 C 1.0927 1.8804 0.0000 H -3.7513 -3.9205 0.0000

C 0.8083 -3.2211 0.0000 C 0.8013 3.2655 0.0000 H -1.4130 -4.7482 0.0000

C 2.7076 0.0065 0.0000 C -0.4933 3.7196 0.0000 H -3.1252 4.3348 0.0000

C 2.4618 1.3989 0.0000 C -2.1306 -0.9036 0.0000 H -5.0040 2.7127 0.0000

C 1.6163 -0.9252 0.0000 C -2.3931 0.4954 0.0000 H 1.6472 3.9706 0.0000

C -0.5186 -2.7619 0.0000 C -3.7172 0.9572 0.0000 H -0.7044 4.7951 0.0000

C -2.9080 -3.2204 0.0000 C -4.7802 0.0173 0.0000 H -5.8117 0.3879 0.0000

C -1.6277 -3.6733 0.0000 C -4.5259 -1.3291 0.0000 H -5.3511 -2.0505 0.0000

C 0.2944 -0.4540 0.0000 C -3.1935 -1.8156 0.0000

776
 
Table 3.380: Table of thermodynamic data as a function of temperature for Naphtho[8,1,2­

abc]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −50.012 402.572 402.572 ∞

100 101.510 340.068 778.986 −43.892 426.686 466.044 −243.432 

200 220.103 444.930 585.353 −28.085 413.855 510.538 −133.336 

250 287.367 501.236 562.858 −15.406 407.882 535.398 −111.863 

298.15 352.311 557.423 557.423 0.000 402.572 560.454 −98.187 

300 354.770 559.609 557.429 0.654 402.375 561.431 −97.752 

350 419.366 619.199 561.988 20.024 397.472 588.340 −87.803 

400 479.256 679.166 572.887 42.512 393.201 615.895 −80.426 

450 533.547 738.806 588.015 67.856 389.478 643.960 −74.747 

500 582.099 797.583 606.042 95.770 386.218 672.436 −70.248 

600 663.454 911.201 647.515 158.211 380.816 730.213 −63.569 

700 727.545 1018.478 692.926 227.886 376.735 788.793 −58.859 

800 778.619 1119.087 739.977 303.288 373.836 847.859 −55.358 

900 819.924 1213.263 787.390 383.285 371.965 907.217 −52.652 

1000 853.783 1301.460 834.435 467.025 370.987 966.749 −50.497 

1100 881.853 1384.191 880.692 553.849 370.718 1026.354 −48.736 

1200 905.345 1461.960 925.923 643.243 371.036 1085.937 −47.269 

1300 925.163 1535.230 970.002 734.796 371.772 1145.488 −46.025 

1400 942.002 1604.425 1012.870 828.177 372.805 1204.973 −44.957 

1500 956.401 1669.920 1054.510 923.115 374.067 1264.380 −44.029 

1600 968.789 1732.050 1094.931 1019.390 375.435 1323.688 −43.213 

1700 979.505 1791.112 1134.160 1116.818 376.845 1382.884 −42.490 

1800 988.823 1847.369 1172.233 1215.245 378.224 1442.065 −41.847 

1900 996.968 1901.055 1209.190 1314.543 379.548 1501.115 −41.268 

2000 1004.119 1952.378 1245.076 1414.605 380.770 1560.126 −40.745 

2100 1010.427 2001.525 1279.935 1515.339 381.812 1619.064 −40.271 

2200 1016.014 2048.662 1313.813 1616.667 382.677 1677.958 −39.839 

2300 1020.983 2093.937 1346.754 1718.521 383.364 1736.819 −39.444 

2400 1025.419 2137.485 1378.800 1820.845 383.801 1795.601 −39.079 

2500 1029.393 2179.427 1409.991 1923.590 384.006 1854.491 −38.747 

2600 1032.965 2219.871 1440.367 2026.711 383.941 1913.252 −38.437 

2700 1036.187 2258.917 1469.965 2130.171 383.613 1972.103 −38.152 

2800 1039.102 2296.654 1498.820 2233.938 382.997 2030.989 −37.888 

2900 1041.747 2333.165 1526.964 2337.982 382.063 2089.848 −37.641 

3000 1044.153 2368.523 1554.430 2442.279 380.861 2148.774 −37.413 

3100 1046.348 2402.797 1581.246 2546.806 379.308 2207.658 −37.198 

3200 1048.356 2436.049 1607.442 2651.542 377.450 2266.679 −36.999 

3300 1050.196 2468.337 1633.043 2756.471 375.271 2325.808 −36.814 

3400 1051.887 2499.714 1658.074 2861.577 372.739 2384.909 −36.639 

3500 1053.444 2530.229 1682.559 2966.844 369.861 2444.071 −36.475 

3600 1054.881 2559.925 1706.519 3072.262 366.664 2503.420 −36.323 

3700 1056.209 2588.846 1729.977 3177.817 363.111 2562.874 −36.181 

3800 1057.439 2617.030 1752.951 3283.500 359.179 2622.371 −36.046 

3900 1058.581 2644.513 1775.461 3389.302 354.910 2681.912 −35.919 

4000 1059.642 2671.327 1797.524 3495.213 350.287 2741.723 −35.802 

4100 1060.630 2697.505 1819.157 3601.228 345.275 2801.573 −35.692 

4200 1061.551 2723.075 1840.375 3707.337 339.901 2861.541 −35.588 

4300 1062.412 2748.064 1861.195 3813.536 334.154 2921.543 −35.489 

4400 1063.217 2772.497 1881.630 3919.818 328.041 2981.781 −35.398 

4500 1063.971 2796.399 1901.693 4026.178 321.580 3042.220 −35.312 

4600 1064.678 2819.792 1921.398 4132.610 314.712 3102.823 −35.233 

4700 1065.342 2842.696 1940.758 4239.112 307.458 3163.453 −35.157 

4800 1065.966 2865.132 1959.783 4345.677 299.862 3224.358 −35.087 

4900 1066.554 2887.118 1978.484 4452.304 291.849 3285.275 −35.021 

5000 1067.108 2908.671 1996.873 4558.987 283.517 3346.560 −34.961 

777
 
3.381. Dibenzo[bc,kl]coronene
 

Other names: Dibenzo[ijk,tuv]peropyrene 

2,3,8,9-Dibenzocoronene 

anti-diperi-Dibenzocoronene 

Formula: C30H14 

Mass: 374.432 g/mol 

CAS Number: 190-55-6 

Point Group: D2h 

Length: 15.83 Å 

Width: 11.69 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.355 

Cartesian coordinates:

C 4.9353 -1.2162 0.0000 C 2.8323 -0.0041 0.0000 H 5.4885 -2.1622 0.0000

C 5.6219 -0.0081 0.0000 C -3.5356 1.2330 0.0000 H 6.7172 -0.0096 0.0000

C 4.9387 1.2020 0.0000 C -4.9352 1.2162 0.0000 H 5.4948 2.1463 0.0000

C 3.5391 1.2228 0.0000 C -5.6219 0.0081 0.0000 H 3.3711 3.3967 0.0000

C 2.8058 2.4567 0.0000 C -4.9388 -1.2020 0.0000 H 1.2432 4.6412 0.0000

C 1.4399 2.4649 0.0000 C -2.8323 0.0041 0.0000 H -1.2298 4.6448 0.0000

C 0.6784 3.7016 0.0000 C -3.5391 -1.2228 0.0000 H -3.3613 3.4065 0.0000

C -0.6677 3.7036 0.0000 C -2.8058 -2.4567 0.0000 H 3.3613 -3.4065 0.0000

C -1.4327 2.4691 0.0000 C -1.4055 0.0020 0.0000 H -5.4886 2.1622 0.0000

C -2.7987 2.4648 0.0000 C -0.7036 -1.2243 0.0000 H -6.7172 0.0097 0.0000

C -0.7001 1.2264 0.0000 C -1.4399 -2.4649 0.0000 H -5.4947 -2.1464 0.0000

C 0.7036 1.2243 0.0000 C -0.6783 -3.7016 0.0000 H -3.3711 -3.3968 0.0000

C 1.4055 -0.0020 0.0000 C 0.6676 -3.7036 0.0000 H -1.2432 -4.6412 0.0000

C 2.7987 -2.4648 0.0000 C 1.4327 -2.4690 0.0000 H 1.2298 -4.6448 0.0000

C 3.5355 -1.2330 0.0000 C 0.7001 -1.2264 0.0000

778
 
Table 3.381: Table of thermodynamic data as a function of temperature for Dibenzo[bc,kl]coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −49.955 455.148 455.148 ∞

100 100.286 324.674 764.740 −44.007 479.148 520.045 −271.638 

200 220.848 429.367 570.430 −28.213 466.304 566.099 −147.847 

250 288.719 485.908 547.829 −15.480 460.384 591.732 −123.633 

298.15 354.023 542.367 542.367 0.000 455.148 617.519 −108.184 

300 356.492 544.564 542.373 0.657 454.954 618.524 −107.692 

350 421.256 604.434 546.954 20.118 450.142 646.178 −96.435 

400 481.172 664.657 557.903 42.701 445.967 674.465 −88.074 

450 535.405 724.519 573.096 68.140 442.338 703.250 −81.629 

500 583.859 783.487 591.196 96.145 439.170 732.436 −76.515 

600 664.984 897.406 632.821 158.751 433.932 791.606 −68.914 

700 728.863 1004.902 678.377 228.568 429.993 851.554 −63.542 

800 779.760 1105.675 725.560 304.092 427.216 911.969 −59.544 

900 820.923 1199.977 773.092 384.196 425.453 972.661 −56.451 

1000 854.665 1288.274 820.244 468.030 424.568 1033.517 −53.984 

1100 882.639 1371.084 866.595 554.938 424.383 1094.437 −51.969 

1200 906.048 1448.917 911.912 644.406 424.775 1155.327 −50.289 

1300 925.797 1522.241 956.068 736.026 425.578 1216.179 −48.866 

1400 942.575 1591.481 999.005 829.466 426.671 1276.961 −47.643 

1500 956.921 1657.014 1040.707 924.460 427.988 1337.660 −46.581 

1600 969.262 1719.176 1081.186 1020.784 429.405 1398.257 −45.647 

1700 979.937 1778.265 1120.467 1118.256 430.860 1458.740 −44.821 

1800 989.220 1834.545 1158.587 1216.725 432.280 1519.204 −44.085 

1900 997.332 1888.252 1195.588 1316.061 433.643 1579.535 −43.424 

2000 1004.455 1939.593 1231.514 1416.158 434.900 1639.825 −42.827 

2100 1010.737 1988.756 1266.411 1516.924 435.974 1700.042 −42.285 

2200 1016.301 2035.906 1300.324 1618.282 436.868 1760.211 −41.792 

2300 1021.250 2081.194 1333.297 1720.164 437.583 1820.348 −41.341 

2400 1025.667 2124.753 1365.372 1822.514 438.046 1880.403 −40.925 

2500 1029.624 2166.705 1396.592 1925.282 438.274 1940.566 −40.545 

2600 1033.181 2207.158 1426.994 2028.426 438.232 2000.599 −40.192 

2700 1036.389 2246.211 1456.616 2131.907 437.925 2060.721 −39.866 

2800 1039.292 2283.956 1485.494 2235.693 437.328 2120.877 −39.565 

2900 1041.925 2320.473 1513.660 2339.756 436.413 2181.005 −39.283 

3000 1044.321 2355.836 1541.146 2444.070 435.228 2241.200 −39.022 

3100 1046.506 2390.116 1567.982 2548.613 433.691 2301.353 −38.777 

3200 1048.505 2423.373 1594.196 2653.365 431.850 2361.642 −38.549 

3300 1050.337 2455.666 1619.814 2758.309 429.685 2422.038 −38.337 

3400 1052.021 2487.047 1644.862 2863.428 427.166 2482.406 −38.137 

3500 1053.571 2517.565 1669.362 2968.708 424.302 2542.835 −37.949 

3600 1055.001 2547.265 1693.338 3074.138 421.116 2603.450 −37.774 

3700 1056.323 2576.189 1716.810 3179.705 417.575 2664.170 −37.611 

3800 1057.548 2604.376 1739.797 3285.399 413.654 2724.932 −37.456 

3900 1058.684 2631.861 1762.320 3391.212 409.396 2785.739 −37.310 

4000 1059.741 2658.678 1784.395 3497.133 404.784 2846.815 −37.175 

4100 1060.724 2684.858 1806.039 3603.157 399.780 2907.930 −37.047 

4200 1061.641 2710.430 1827.269 3709.276 394.416 2969.162 −36.926 

4300 1062.498 2735.421 1848.100 3815.484 388.678 3030.428 −36.812 

4400 1063.299 2759.857 1868.545 3921.774 382.573 3091.930 −36.705 

4500 1064.050 2783.761 1888.618 4028.142 376.120 3153.633 −36.606 

4600 1064.754 2807.155 1908.333 4134.582 369.260 3215.500 −36.512 

4700 1065.415 2830.061 1927.701 4241.091 362.013 3277.394 −36.423 

4800 1066.036 2852.498 1946.735 4347.664 354.425 3339.562 −36.341 

4900 1066.621 2874.485 1965.445 4454.297 346.418 3401.743 −36.262 

5000 1067.173 2896.040 1983.842 4560.987 338.093 3464.290 −36.190 

779
 
3.382. Naphth[1'

,2':5,6]indeno[1,2,3-cd]pyrene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 106404-28-8 

Point Group: Cs 

Length: 16.91 Å 

Width: 10.41 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.625 

Cartesian coordinates:

C 6.6367 0.7645 0.0000 C -1.4704 -3.0999 0.0000 H 5.4740 3.9555 0.0000

C 6.6537 2.1395 0.0000 C -1.6301 -0.7084 0.0000 H 3.2912 2.7495 0.0000

C 5.4469 2.8610 0.0000 C -0.8565 0.5135 0.0000 H 4.1869 -3.1366 0.0000

C 4.2433 2.1969 0.0000 C -1.5035 1.7047 0.0000 H 6.3410 -1.9036 0.0000

C 5.4085 0.0659 0.0000 C -2.9571 1.7235 0.0000 H 1.7194 1.8693 0.0000

C 4.1995 0.7843 0.0000 C -3.6768 2.9228 0.0000 H 1.7614 -3.1685 0.0000

C 4.2079 -2.0406 0.0000 C -5.0688 2.9100 0.0000 H -3.3699 -4.1256 0.0000

C 5.3847 -1.3680 0.0000 C -5.7864 1.7179 0.0000 H -0.8877 -4.0267 0.0000

C 2.9569 -1.3386 0.0000 C -3.6617 -1.9906 0.0000 H -0.9660 2.6591 0.0000

C 2.9456 0.0670 0.0000 C -3.0130 -0.7368 0.0000 H -3.1402 3.8783 0.0000

C 1.7099 0.7688 0.0000 C -3.6981 0.5140 0.0000 H -5.6114 3.8617 0.0000

C 1.7403 -2.0730 0.0000 C -5.1076 0.4960 0.0000 H -6.8819 1.7339 0.0000

C 0.5574 -1.3887 0.0000 C -5.7795 -0.7847 0.0000 H -6.8758 -0.7747 0.0000

C 0.5423 0.0598 0.0000 C -5.1040 -1.9615 0.0000 H -5.6384 -2.9180 0.0000

C -0.8323 -1.8668 0.0000 H 7.5737 0.1960 0.0000

C -2.8725 -3.1490 0.0000 H 7.6049 2.6817 0.0000

780
 
Table 3.382: Table of thermodynamic 

Naphth[1'

,2':5,6]indeno[1,2,3-cd]pyrene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

115.532 

234.180 

302.936 

S ◦

0.0 

360.114 

474.543 

534.135 

− G◦−H◦(298 K) 

T

∞

828.143 

622.627 

598.935 

H◦(T) − H◦(Tr) 

−53.823 

−46.803 

−29.617 

−16.200 

Δf H◦

495.958 

522.629 

508.483 

501.852 

Δf G◦

495.958 

570.055 

623.125 

652.553 

log Kf

∞

−297.760 

−162.740 

−136.341 

298.15 369.765 593.223 593.223 0.000 495.958 682.128 −119.503 

300 

350 

400 

450 

500 

372.299 

438.893 

500.620 

556.537 

606.525 

595.518 

657.961 

720.658 

782.909 

844.185 

593.230 

598.009 

609.423 

625.248 

644.087 

0.686 

20.983 

44.494 

70.948 

100.049 

495.740 

490.315 

485.610 

481.535 

478.000 

683.281 

714.979 

747.394 

780.366 

813.786 

−118.967 

−106.703 

−97.598 

−90.581 

−85.014 

600 

700 

800 

900 

1000 

690.331 

756.529 

809.507 

852.566 

888.037 

962.479 

1074.061 

1178.667 

1276.583 

1368.304 

687.382 

734.735 

783.760 

833.139 

882.118 

165.058 

237.528 

315.925 

399.100 

486.186 

472.238 

468.014 

465.156 

463.490 

462.854 

881.514 

950.088 

1019.154 

1088.499 

1157.987 

−76.741 

−70.895 

−66.543 

−63.174 

−60.486 

1100 

1200 

1300 

1400 

1500 

917.578 

942.399 

963.411 

981.317 

996.667 

1454.371 

1535.305 

1611.590 

1683.659 

1751.900 

930.270 

977.351 

1023.233 

1067.856 

1111.205 

576.511 

669.545 

764.864 

862.123 

961.042 

463.046 

463.926 

465.307 

467.055 

469.090 

1227.508 

1296.960 

1366.330 

1435.582 

1504.702 

−58.288 

−56.454 

−54.899 

−53.561 

−52.397 

1600 

1700 

1800 

1900 

2000 

1009.901 

1021.369 

1031.358 

1040.100 

1047.785 

1816.656 

1878.233 

1936.902 

1992.904 

2046.454 

1153.289 

1194.137 

1233.785 

1272.276 

1309.656 

1061.386 

1162.963 

1265.611 

1369.193 

1473.596 

471.276 

473.541 

475.807 

478.043 

480.195 

1573.670 

1642.473 

1711.211 

1779.767 

1848.236 

−51.374 

−50.466 

−49.657 

−48.928 

−48.270 

2100 

2200 

2300 

2400 

2500 

1054.570 

1060.586 

1065.939 

1070.721 

1075.009 

2097.743 

2146.943 

2194.208 

2239.677 

2283.475 

1345.971 

1381.268 

1415.593 

1448.989 

1481.497 

1578.721 

1684.484 

1790.816 

1897.653 

2004.943 

482.182 

484.004 

485.657 

487.067 

488.247 

1916.585 

1984.846 

2053.028 

2121.089 

2189.220 

−47.671 

−47.125 

−46.625 

−46.163 

−45.740 

2600 

2700 

2800 

2900 

3000 

1078.865 

1082.344 

1085.494 

1088.352 

1090.954 

2325.714 

2366.497 

2405.917 

2444.059 

2481.000 

1513.160 

1544.014 

1574.096 

1603.441 

1632.080 

2112.640 

2220.704 

2329.098 

2437.793 

2546.760 

489.160 

489.811 

490.174 

490.216 

489.988 

2257.181 

2325.193 

2393.208 

2461.158 

2529.140 

−45.346 

−44.983 

−44.645 

−44.329 

−44.035 

3100 

3200 

3300 

3400 

3500 

1093.328 

1095.500 

1097.491 

1099.322 

1101.007 

2516.812 

2551.558 

2585.300 

2618.091 

2649.982 

1660.045 

1687.365 

1714.066 

1740.175 

1765.716 

2655.976 

2765.419 

2875.070 

2984.912 

3094.930 

489.404 

488.511 

487.290 

485.710 

483.777 

2597.050 

2665.066 

2733.158 

2801.196 

2869.265 

−43.759 

−43.502 

−43.261 

−43.034 

−42.821 

3600 

3700 

3800 

3900 

4000 

1102.563 

1104.001 

1105.334 

1106.571 

1107.721 

2681.020 

2711.249 

2740.709 

2769.437 

2797.467 

1790.712 

1815.185 

1839.155 

1862.641 

1885.663 

3205.109 

3315.438 

3425.906 

3536.502 

3647.217 

481.517 

478.894 

475.881 

472.523 

468.803 

2937.493 

3005.804 

3074.127 

3142.476 

3211.069 

−42.621 

−42.433 

−42.256 

−42.088 

−41.931 

4100 

4200 

4300 

4400 

4500 

1108.791 

1109.790 

1110.723 

1111.596 

1112.413 

2824.833 

2851.565 

2877.690 

2903.235 

2928.225 

1908.237 

1930.381 

1952.108 

1973.436 

1994.377 

3758.043 

3868.973 

3979.999 

4091.116 

4202.316 

464.681 

460.189 

455.311 

450.057 

444.444 

3279.678 

3348.383 

3417.101 

3486.037 

3555.156 

−41.783 

−41.642 

−41.509 

−41.384 

−41.266 

4600 

4700 

4800 

4900 

5000 

1113.180 

1113.900 

1114.577 

1115.214 

1115.815 

2952.683 

2976.631 

3000.089 

3023.078 

3045.614 

2014.944 

2035.152 

2055.011 

2074.534 

2093.731 

4313.596 

4424.951 

4536.375 

4647.865 

4759.417 

438.414 

431.984 

425.205 

417.994 

410.456 

3624.417 

3693.687 

3763.214 

3832.737 

3902.615 

−41.156 

−41.050 

−40.951 

−40.857 

−40.770 

781
 
3.383. Naphth[2'

,1':4,5]indeno[1,2,3-cd]pyrene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 106404-29-9 

Point Group: Cs 

Length: 16.58 Å 

Width: 11.12 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.490 

Cartesian coordinates:

C 3.9798 -3.3949 0.0000 C -0.7206 0.7984 0.0000 H 1.8686 -3.8438 0.0000

C 4.9762 -2.4235 0.0000 C -0.3794 2.1588 0.0000 H 0.0574 -2.1025 0.0000

C 2.6298 -3.0553 0.0000 C -1.3735 3.1620 0.0000 H 4.1082 3.8441 0.0000

C 2.2370 -1.7128 0.0000 C -2.6875 2.7892 0.0000 H 1.6820 4.3712 0.0000

C 0.8366 -1.3251 0.0000 C -2.0818 0.3876 0.0000 H 6.6607 -0.2853 0.0000

C 3.3824 3.0229 0.0000 C -3.0756 1.4107 0.0000 H 6.0055 2.1008 0.0000

C 2.0127 3.3275 0.0000 C -4.4284 1.0501 0.0000 H -1.0737 4.2150 0.0000

C 2.9163 0.6525 0.0000 C -2.4657 -0.9581 0.0000 H -3.4788 3.5480 0.0000

C 3.2613 -0.7309 0.0000 C -3.8144 -1.3097 0.0000 H -5.1980 1.8321 0.0000

C 4.6294 -1.0694 0.0000 C -4.8088 -0.2918 0.0000 H -1.6865 -1.7384 0.0000

C 5.6023 0.0010 0.0000 C -6.1911 -0.6743 0.0000 H -6.9502 0.1162 0.0000

C 5.2463 1.3108 0.0000 C -6.5449 -1.9867 0.0000 H -7.5987 -2.2836 0.0000

C 3.8583 1.7036 0.0000 C -5.5480 -3.0067 0.0000 H -5.8690 -4.0534 0.0000

C 0.5108 -0.0081 0.0000 C -4.2279 -2.6830 0.0000 H -3.4548 -3.4595 0.0000

C 1.5725 0.9738 0.0000 H 4.2642 -4.4529 0.0000

C 1.0852 2.2937 0.0000 H 6.0318 -2.7169 0.0000

782
 
Table 3.383: Table of thermodynamic 

Naphth[2'

,1':4,5]indeno[1,2,3-cd]pyrene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

115.496 

234.506 

303.303 

S ◦

0.0 

361.478 

476.024 

535.694 

− G◦−H◦(298 K) 

T

∞

830.049 

624.283 

600.564 

H◦(T) − H◦(Tr) 

−53.908 

−46.857 

−29.652 

−16.217 

Δf H◦

524.913 

551.530 

537.403 

530.790 

Δf G◦

524.913 

598.820 

651.750 

681.101 

log Kf

∞

−312.785 

−170.216 

−142.305 

298.15 370.123 594.846 594.846 0.000 524.913 710.599 −124.491 

300 

350 

400 

450 

500 

372.656 

439.218 

500.907 

556.790 

606.749 

597.144 

659.639 

722.377 

784.661 

845.961 

594.853 

599.637 

611.060 

626.896 

645.747 

0.687 

21.001 

44.527 

70.994 

100.107 

524.696 

519.288 

514.598 

510.538 

507.014 

711.750 

743.365 

775.695 

808.581 

841.912 

−123.924 

−110.939 

−101.293 

−93.856 

−87.952 

600 

700 

800 

900 

1000 

690.511 

756.676 

809.629 

852.666 

888.120 

964.292 

1075.899 

1180.523 

1278.452 

1370.183 

689.064 

736.438 

785.481 

834.875 

883.869 

165.137 

237.623 

316.033 

399.219 

486.314 

501.272 

497.064 

494.220 

492.565 

491.938 

909.460 

977.851 

1046.733 

1115.892 

1185.192 

−79.174 

−72.967 

−68.343 

−64.763 

−61.907 

1100 

1200 

1300 

1400 

1500 

917.647 

942.457 

963.460 

981.359 

996.703 

1456.257 

1537.197 

1613.486 

1685.558 

1753.801 

932.033 

979.124 

1025.016 

1069.647 

1113.003 

576.646 

669.687 

765.011 

862.275 

961.198 

492.138 

493.024 

494.411 

496.163 

498.201 

1254.525 

1323.788 

1392.968 

1462.031 

1530.961 

−59.571 

−57.622 

−55.969 

−54.548 

−53.312 

1600 

1700 

1800 

1900 

2000 

1009.931 

1021.396 

1031.382 

1040.121 

1047.803 

1818.560 

1880.139 

1938.809 

1994.812 

2048.363 

1155.094 

1195.947 

1235.600 

1274.096 

1311.481 

1061.546 

1163.125 

1265.776 

1369.360 

1473.765 

500.391 

502.659 

504.927 

507.166 

509.320 

1599.739 

1668.351 

1736.899 

1805.264 

1873.542 

−52.225 

−51.261 

−50.402 

−49.629 

−48.931 

2100 

2200 

2300 

2400 

2500 

1054.587 

1060.600 

1065.952 

1070.733 

1075.019 

2099.653 

2148.854 

2196.120 

2241.589 

2285.387 

1347.800 

1383.101 

1417.429 

1450.828 

1483.340 

1578.891 

1684.656 

1790.989 

1897.828 

2005.119 

511.308 

513.132 

514.786 

516.197 

517.379 

1941.700 

2009.770 

2077.761 

2145.631 

2213.571 

−48.296 

−47.717 

−47.186 

−46.697 

−46.249 

2600 

2700 

2800 

2900 

3000 

1078.875 

1082.353 

1085.502 

1088.360 

1090.961 

2327.627 

2368.410 

2407.831 

2445.973 

2482.915 

1515.005 

1545.861 

1575.946 

1605.293 

1633.934 

2112.817 

2220.882 

2329.277 

2437.972 

2546.940 

518.293 

518.945 

519.308 

519.352 

519.124 

2281.340 

2349.161 

2416.984 

2484.743 

2552.534 

−45.832 

−45.446 

−45.088 

−44.754 

−44.443 

3100 

3200 

3300 

3400 

3500 

1093.334 

1095.506 

1097.497 

1099.327 

1101.012 

2518.726 

2553.473 

2587.214 

2620.005 

2651.897 

1661.901 

1689.223 

1715.926 

1742.037 

1767.579 

2656.157 

2765.600 

2875.252 

2985.094 

3095.113 

518.540 

517.648 

516.427 

514.848 

512.916 

2620.253 

2688.077 

2755.978 

2823.824 

2891.702 

−44.150 

−43.877 

−43.623 

−43.382 

−43.155 

3600 

3700 

3800 

3900 

4000 

1102.567 

1104.006 

1105.338 

1106.575 

1107.724 

2682.935 

2713.165 

2742.624 

2771.352 

2799.383 

1792.576 

1817.050 

1841.022 

1864.510 

1887.532 

3205.293 

3315.622 

3426.090 

3536.687 

3647.402 

510.656 

508.033 

505.022 

501.664 

497.944 

2959.738 

3027.857 

3095.989 

3164.146 

3232.548 

−42.944 

−42.745 

−42.556 

−42.378 

−42.212 

4100 

4200 

4300 

4400 

4500 

1108.795 

1109.793 

1110.726 

1111.599 

1112.416 

2826.749 

2853.480 

2879.605 

2905.150 

2930.140 

1910.108 

1932.252 

1953.981 

1975.309 

1996.251 

3758.229 

3869.159 

3980.185 

4091.302 

4202.503 

493.822 

489.330 

484.453 

479.199 

473.587 

3300.966 

3369.479 

3438.005 

3506.749 

3575.677 

−42.054 

−41.905 

−41.763 

−41.630 

−41.505 

4600 

4700 

4800 

4900 

5000 

1113.182 

1113.902 

1114.579 

1115.217 

1115.817 

2954.599 

2978.547 

3002.005 

3024.994 

3047.530 

2016.820 

2037.028 

2056.888 

2076.412 

2095.609 

4313.783 

4425.138 

4536.562 

4648.053 

4759.605 

467.557 

461.127 

454.348 

447.138 

439.600 

3644.746 

3713.825 

3783.160 

3852.492 

3922.178 

−41.387 

−41.274 

−41.168 

−41.067 

−40.974 

783
 
3.384. Tribenzo[a,e,ghi]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-60-1 

Point Group: C1 

Length: 13.84 Å 

Width: 12.84 Å 

Breadth: 5.013 Å 

L/B Ratio: 1.078 

Cartesian coordinates:

C 2.0795 -1.1443 -0.0468 C -4.0849 0.9315 -0.3215 H -4.0627 -2.9226 0.0820

C 2.0937 0.2624 -0.2347 C 1.9563 3.2278 0.4657 H -4.0854 2.0269 -0.4301

C 0.8543 1.0172 -0.0568 C 1.8770 4.5866 0.5998 H -2.5648 2.9287 -0.2603

C -0.3579 0.3134 -0.0519 C 0.6512 5.2587 0.3946 H 2.9196 2.7310 0.6444

C -0.3821 -1.1286 0.0586 C -0.4743 4.5365 0.1158 H 2.7637 5.1679 0.8739

C 0.8404 -1.8403 0.1381 C 3.2797 -1.8857 -0.1040 H 0.6136 6.3495 0.4775

C 0.8206 2.4410 0.1189 C 4.4804 -1.2439 -0.4415 H -1.4408 5.0356 -0.0192

C -0.4161 3.1177 0.0126 C 4.4700 0.1039 -0.7448 H 5.4117 -1.8194 -0.4850

C -1.6118 2.3861 -0.1506 C 3.2928 0.8446 -0.6455 H 5.3931 0.6019 -1.0601

C -1.6042 1.0095 -0.1209 C 0.8400 -3.2343 0.3316 H 3.3304 1.9136 -0.8961

C -1.5904 -1.8366 0.1264 C -0.3840 -3.9173 0.4457 H -2.5299 -3.7662 0.3972

C -2.8543 -1.1316 -0.0205 C -1.5707 -3.2297 0.3321 H -0.3844 -5.0006 0.6112

C -2.8581 0.2651 -0.1594 C 3.2562 -3.2994 0.1576 H 2.0633 -5.0225 0.5773

C -4.0746 -1.8283 -0.0362 C 2.0873 -3.9452 0.3772 H 4.2105 -3.8384 0.1683

C -5.2718 -1.1573 -0.1966 H -6.2245 0.7637 -0.4732

C -5.2765 0.2318 -0.3430 H -6.2160 -1.7112 -0.2101

784
 
Table 3.384: Table of 

Tribenzo[a,e,ghi]perylene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

114.986 

234.013 

302.419 

S ◦

0.0 

357.645 

471.992 

531.508 

− G◦−H◦(298 K) 

T

∞

825.099 

619.836 

596.186 

H◦(T) − H◦(Tr) 

−53.708 

−46.745 

−29.569 

−16.169 

Δf H◦

485.102 

511.830 

497.675 

491.026 

Δf G◦

485.102 

559.503 

612.828 

642.384 

log Kf

∞

−292.249 

−160.051 

−134.216 

298.15 369.041 590.485 590.485 0.000 485.102 672.088 −117.745 

300 

350 

400 

450 

500 

371.571 

438.114 

499.890 

555.900 

605.983 

592.775 

655.100 

717.696 

779.867 

841.080 

590.492 

595.262 

606.655 

622.453 

641.265 

0.685 

20.944 

44.416 

70.836 

99.907 

484.883 

479.419 

474.676 

470.567 

467.003 

673.246 

705.085 

737.645 

770.768 

804.341 

−117.220 

−105.226 

−96.325 

−89.467 

−84.027 

600 

700 

800 

900 

1000 

689.932 

756.195 

809.188 

852.237 

887.694 

959.290 

1070.816 

1175.378 

1273.257 

1364.942 

684.505 

731.809 

780.792 

830.132 

879.078 

164.871 

237.305 

315.669 

398.812 

485.864 

461.194 

456.934 

454.044 

452.345 

451.676 

872.384 

941.280 

1010.673 

1080.349 

1150.171 

−75.946 

−70.238 

−65.989 

−62.701 

−60.078 

1100 

1200 

1300 

1400 

1500 

917.224 

942.040 

963.053 

980.965 

996.325 

1450.975 

1531.879 

1608.135 

1680.177 

1748.394 

927.199 

974.252 

1020.108 

1064.706 

1108.032 

576.154 

669.152 

764.435 

861.659 

960.543 

451.833 

452.678 

454.023 

455.735 

457.735 

1220.030 

1289.823 

1359.537 

1429.136 

1498.606 

−57.933 

−56.143 

−54.626 

−53.321 

−52.185 

1600 

1700 

1800 

1900 

2000 

1009.570 

1021.052 

1031.056 

1039.813 

1047.512 

1813.129 

1874.686 

1933.337 

1989.324 

2042.859 

1150.095 

1190.922 

1230.551 

1269.024 

1306.388 

1060.854 

1162.399 

1265.015 

1368.568 

1472.943 

459.888 

462.120 

464.355 

466.562 

468.686 

1567.925 

1637.082 

1706.176 

1775.089 

1843.916 

−51.186 

−50.300 

−49.511 

−48.800 

−48.157 

2100 

2200 

2300 

2400 

2500 

1054.312 

1060.341 

1065.707 

1070.502 

1074.801 

2094.135 

2143.324 

2190.578 

2236.038 

2279.826 

1342.687 

1377.969 

1412.280 

1445.662 

1478.158 

1578.041 

1683.779 

1790.087 

1896.902 

2004.171 

470.646 

472.443 

474.072 

475.459 

476.618 

1912.626 

1981.248 

2049.793 

2118.217 

2186.713 

−47.573 

−47.040 

−46.551 

−46.101 

−45.688 

2600 

2700 

2800 

2900 

3000 

1078.669 

1082.158 

1085.317 

1088.185 

1090.795 

2322.057 

2362.833 

2402.247 

2440.383 

2477.319 

1509.808 

1540.651 

1570.723 

1600.057 

1628.687 

2111.848 

2219.892 

2328.268 

2436.946 

2545.897 

477.511 

478.143 

478.488 

478.513 

478.268 

2255.039 

2323.417 

2391.798 

2460.115 

2528.466 

−45.303 

−44.948 

−44.619 

−44.311 

−44.024 

3100 

3200 

3300 

3400 

3500 

1093.177 

1095.357 

1097.355 

1099.192 

1100.884 

2513.125 

2547.867 

2581.604 

2614.391 

2646.279 

1656.642 

1683.953 

1710.646 

1736.747 

1762.280 

2655.097 

2764.525 

2874.162 

2983.991 

3093.996 

477.669 

476.761 

475.526 

473.933 

471.988 

2596.744 

2665.129 

2733.590 

2801.998 

2870.437 

−43.754 

−43.503 

−43.268 

−43.047 

−42.838 

3600 

3700 

3800 

3900 

4000 

1102.445 

1103.889 

1105.227 

1106.468 

1107.622 

2677.314 

2707.539 

2736.996 

2765.721 

2793.749 

1787.268 

1811.734 

1835.697 

1859.177 

1882.192 

3204.163 

3314.481 

3424.938 

3535.523 

3646.228 

469.715 

467.081 

464.057 

460.689 

456.958 

2939.036 

3007.717 

3076.412 

3145.132 

3214.097 

−42.643 

−42.460 

−42.287 

−42.123 

−41.971 

4100 

4200 

4300 

4400 

4500 

1108.697 

1109.700 

1110.636 

1111.512 

1112.333 

2821.113 

2847.842 

2873.965 

2899.508 

2924.496 

1904.760 

1926.898 

1948.620 

1969.942 

1990.877 

3757.045 

3867.965 

3978.983 

4090.091 

4201.283 

452.827 

448.325 

443.438 

438.176 

432.555 

3283.078 

3352.155 

3421.245 

3490.554 

3560.046 

−41.826 

−41.689 

−41.559 

−41.437 

−41.323 

4600 

4700 

4800 

4900 

5000 

1113.103 

1113.826 

1114.506 

1115.146 

1115.749 

2948.952 

2972.899 

2996.356 

3019.343 

3041.878 

2011.440 

2031.643 

2051.498 

2071.016 

2090.208 

4312.556 

4423.902 

4535.319 

4646.802 

4758.347 

426.517 

420.080 

413.293 

406.076 

398.531 

3629.679 

3699.322 

3769.223 

3839.120 

3909.371 

−41.215 

−41.113 

−41.017 

−40.925 

−40.840 

785
 
3.385. Benzo[a]naphtho[2,1,8-cde]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-66-7 

Point Group: C1 

Length: 13.70 Å 

Width: 11.85 Å 

Breadth: 5.213 Å 

L/B Ratio: 1.156 

Cartesian coordinates:

C 1.4619 2.1061 0.2009 C 2.1431 -2.9306 -0.3357 H -1.6524 4.4203 0.5325

C 1.6145 3.4719 0.4228 C 3.3868 -2.3902 -0.4097 H 5.7314 -1.0701 -0.4448

C 0.5020 4.2990 0.5649 C -2.4416 0.4625 -0.1967 H 6.0296 1.3856 -0.1817

C -0.7684 3.7699 0.4504 C -2.2746 1.8495 -0.0196 H 4.0534 2.8608 0.1325

C -0.0290 0.1192 0.0117 C -3.3830 2.7115 -0.1428 H 1.9960 -4.0182 -0.4181

C 0.1634 1.5464 0.1268 C -4.6196 2.2293 -0.5103 H 4.2685 -3.0229 -0.5627

C -0.9534 2.3979 0.2110 C -4.7699 0.8664 -0.7893 H -3.2400 3.7861 0.0481

C -1.3079 -0.4313 -0.0038 C -3.7028 0.0072 -0.6357 H -5.4753 2.9056 -0.6033

C 2.6308 1.2505 0.0365 C -0.3129 -2.6924 0.0409 H -5.7376 0.4853 -1.1317

C 4.8638 -0.4148 -0.3075 C -1.4443 -1.8606 0.1725 H -3.8447 -1.0576 -0.8657

C 5.0279 0.9439 -0.1622 C -2.6648 -2.4736 0.5517 H -3.5452 -1.8454 0.7447

C 3.9139 1.7754 0.0122 C -2.7775 -3.8346 0.6935 H -3.7314 -4.2821 0.9916

C 3.5709 -0.9792 -0.2768 C -1.6668 -4.6632 0.4605 H -1.7709 -5.7496 0.5448

C 2.4443 -0.1488 -0.1073 C -0.4565 -4.0970 0.1505 H 0.4301 -4.7297 -0.0073

C 1.1315 -0.7248 -0.0700 H 2.6290 3.8950 0.4837

C 0.9890 -2.1094 -0.1408 H 0.6394 5.3683 0.7553

786
 
Table 3.385: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[2,1,8­

cde]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.694 487.706 487.706 ∞

100 115.292 356.249 823.672 −46.742 514.438 562.251 −293.684 

200 233.985 470.746 618.477 −29.546 500.302 615.704 −160.802 

250 302.170 530.231 594.847 −16.154 493.646 645.324 −134.830 

298.15 368.666 589.151 589.151 0.000 487.706 675.090 −118.271 

300 371.193 591.439 589.158 0.684 487.487 676.251 −117.743 

350 437.686 653.702 593.923 20.922 482.003 708.158 −105.685 

400 499.459 716.239 605.305 44.374 477.238 740.789 −96.735 

450 555.487 778.360 621.089 70.772 473.108 773.986 −89.840 

500 605.597 839.531 639.884 99.823 469.524 807.636 −84.371 

600 689.595 957.675 683.091 164.751 463.679 875.837 −76.247 

700 755.890 1069.152 730.362 237.153 459.387 944.897 −70.508 

800 808.903 1173.675 779.315 315.488 456.468 1014.459 −66.236 

900 851.967 1271.521 828.629 398.603 454.741 1084.306 −62.930 

1000 887.436 1363.179 877.550 485.628 454.045 1154.304 −60.293 

1100 916.977 1449.188 925.649 575.893 454.177 1224.340 −58.138 

1200 941.805 1530.070 972.681 668.867 454.997 1294.313 −56.339 

1300 962.831 1606.308 1018.517 764.127 456.320 1364.209 −54.813 

1400 980.755 1678.335 1063.099 861.330 458.010 1433.992 −53.502 

1500 996.127 1746.537 1106.408 960.194 459.990 1503.646 −52.361 

1600 1009.385 1811.259 1148.456 1060.485 462.123 1573.152 −51.357 

1700 1020.879 1872.806 1189.270 1162.012 464.338 1642.496 −50.467 

1800 1030.893 1931.448 1228.886 1264.612 466.556 1711.779 −49.673 

1900 1039.660 1987.425 1267.347 1368.149 468.747 1780.881 −48.959 

2000 1047.370 2040.953 1304.699 1472.509 470.857 1849.899 −48.313 

2100 1054.178 2092.222 1340.988 1577.593 472.803 1918.799 −47.727 

2200 1060.215 2141.405 1376.260 1683.319 474.587 1987.613 −47.191 

2300 1065.590 2188.654 1410.561 1789.614 476.204 2056.350 −46.700 

2400 1070.392 2234.109 1443.935 1896.417 477.580 2124.967 −46.248 

2500 1074.697 2277.893 1476.423 2003.676 478.728 2193.655 −45.833 

2600 1078.571 2320.120 1508.065 2111.343 479.611 2262.175 −45.447 

2700 1082.066 2360.893 1538.901 2219.377 480.233 2330.747 −45.090 

2800 1085.231 2400.303 1568.965 2327.745 480.569 2399.323 −44.759 

2900 1088.103 2438.436 1598.293 2436.414 480.586 2467.834 −44.450 

3000 1090.718 2475.369 1626.917 2545.357 480.333 2536.380 −44.161 

3100 1093.104 2511.173 1654.867 2654.550 479.726 2604.853 −43.891 

3200 1095.287 2545.913 1682.172 2763.971 478.811 2673.433 −43.638 

3300 1097.289 2579.647 1708.859 2873.601 477.569 2742.090 −43.403 

3400 1099.129 2612.433 1734.955 2983.423 475.969 2810.693 −43.180 

3500 1100.824 2644.318 1760.483 3093.422 474.018 2879.329 −42.971 

3600 1102.388 2675.352 1785.467 3203.584 471.740 2948.123 −42.775 

3700 1103.835 2705.576 1809.929 3313.896 469.100 3017.001 −42.592 

3800 1105.175 2735.031 1833.887 3424.347 466.071 3085.892 −42.418 

3900 1106.419 2763.755 1857.363 3534.928 462.698 3154.809 −42.253 

4000 1107.575 2791.782 1880.375 3645.628 458.962 3223.970 −42.100 

4100 1108.652 2819.144 1902.939 3756.440 454.826 3293.148 −41.954 

4200 1109.657 2845.872 1925.073 3867.356 450.320 3362.422 −41.817 

4300 1110.595 2871.994 1946.792 3978.369 445.429 3431.710 −41.686 

4400 1111.473 2897.536 1968.111 4089.473 440.163 3501.215 −41.564 

4500 1112.295 2922.524 1989.043 4200.662 434.538 3570.904 −41.449 

4600 1113.066 2946.979 2009.603 4311.930 428.497 3640.735 −41.341 

4700 1113.791 2970.925 2029.803 4423.274 422.056 3710.576 −41.238 

4800 1114.472 2994.381 2049.655 4534.687 415.265 3780.674 −41.141 

4900 1115.114 3017.368 2069.170 4646.167 408.045 3850.768 −41.049 

5000 1115.718 3039.902 2088.360 4757.709 400.497 3921.217 −40.964 

787
 
3.386. Dibenzo[c,hi]naphtho[3,2,1,8-mnop]chrysene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-72-5 

Point Group: C1 

Length: 14.38 Å 

Width: 12.53 Å 

Breadth: 5.079 Å 

L/B Ratio: 1.148 

Cartesian coordinates:

C -3.1110 3.8969 0.4594 C -2.4402 1.2152 0.0660 H -1.0063 4.2483 0.7437

C -4.1186 2.9610 0.1884 C -3.7980 1.6257 -0.0046 H 0.6876 2.5135 0.5557

C -1.7892 3.5117 0.5305 C -4.8114 0.6271 -0.2675 H -1.9314 -5.0084 -0.2958

C -1.4302 2.1621 0.3258 C -4.4889 -0.6749 -0.3992 H 0.4163 -5.7361 0.0763

C -0.0692 1.7415 0.3530 C 1.6967 -0.0045 0.0769 H 2.2184 -4.0671 0.3741

C 0.2996 0.4392 0.1177 C 1.9699 -1.3600 0.2478 H -3.5818 -3.2192 -0.5020

C 0.9151 -2.3646 0.1585 C 3.3026 -1.7995 0.4855 H -5.8508 0.9651 -0.3500

C -1.1327 -4.2700 -0.1630 C 4.3440 -0.9236 0.4839 H -5.2595 -1.4305 -0.5916

C 0.1657 -4.6706 0.0420 C 2.8083 0.8917 -0.1239 H 3.4751 -2.8683 0.6841

C 1.1866 -3.7224 0.2082 C 4.1208 0.4349 0.1307 H 5.3624 -1.2562 0.7146

C -1.4535 -2.8930 -0.1917 C 5.2297 1.3103 -0.0089 H 6.2305 0.9380 0.2389

C -0.4257 -1.9363 -0.0359 C 5.0523 2.5905 -0.4587 H 5.9026 3.2709 -0.5690

C -0.7412 -0.5475 -0.0232 C 3.7583 3.0322 -0.8038 H 3.6289 4.0407 -1.2107

C -2.8001 -2.4649 -0.3492 C 2.6753 2.2093 -0.6412 H 1.6809 2.5752 -0.9317

C -3.1182 -1.1305 -0.2866 H -3.3846 4.9459 0.6153

C -2.0847 -0.1563 -0.0906 H -5.1629 3.2885 0.1341

788
 
Table 3.386: Table of thermodynamic 

Dibenzo[c,hi]naphtho[3,2,1,8-mnop]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

113.506 

233.575 

302.500 

S ◦

0.0 

355.554 

469.124 

528.603 

− G◦−H◦(298 K) 

T

∞

821.983 

616.985 

593.326 

H◦(T) − H◦(Tr) 

−53.502 

−46.643 

−29.572 

−16.181 

Δf H◦

494.531 

521.362 

507.101 

500.445 

Δf G◦

494.531 

569.245 

622.827 

652.529 

log Kf

∞

−297.337 

−162.662 

−136.336 

298.15 369.398 587.620 587.620 0.000 494.531 682.372 −119.546 

300 

350 

400 

450 

500 

371.934 

438.587 

500.377 

556.358 

606.399 

589.913 

652.304 

714.964 

777.191 

838.450 

587.627 

592.402 

603.807 

619.622 

638.451 

0.686 

20.966 

44.463 

70.906 

99.999 

494.313 

488.871 

484.152 

480.067 

476.525 

683.535 

715.516 

748.214 

781.472 

815.178 

−119.012 

−106.783 

−97.705 

−90.709 

−85.159 

600 

700 

800 

900 

1000 

690.269 

756.480 

809.442 

852.474 

887.919 

956.728 

1068.302 

1172.900 

1270.808 

1362.518 

681.728 

729.067 

778.080 

827.448 

876.419 

165.000 

237.465 

315.856 

399.023 

486.099 

470.754 

466.524 

463.661 

461.987 

461.340 

883.480 

952.629 

1022.272 

1092.194 

1162.260 

−76.912 

−71.085 

−66.746 

−63.388 

−60.709 

1100 

1200 

1300 

1400 

1500 

917.438 

942.244 

963.248 

981.149 

996.499 

1448.572 

1529.493 

1605.765 

1677.822 

1746.051 

924.562 

971.635 

1017.509 

1062.125 

1105.466 

576.410 

669.429 

764.733 

861.976 

960.877 

461.520 

462.385 

463.750 

465.481 

467.499 

1232.360 

1302.393 

1372.344 

1442.180 

1511.884 

−58.519 

−56.691 

−55.140 

−53.807 

−52.647 

1600 

1700 

1800 

1900 

2000 

1009.734 

1021.207 

1031.201 

1039.949 

1047.640 

1810.796 

1872.363 

1931.023 

1987.017 

2040.559 

1147.543 

1188.384 

1228.025 

1266.510 

1303.883 

1061.205 

1162.766 

1265.397 

1368.964 

1473.352 

469.668 

471.917 

474.167 

476.388 

478.525 

1581.437 

1650.827 

1720.153 

1789.297 

1858.355 

−51.628 

−50.723 

−49.917 

−49.190 

−48.534 

2100 

2200 

2300 

2400 

2500 

1054.432 

1060.454 

1065.814 

1070.602 

1074.895 

2091.841 

2141.035 

2188.295 

2233.759 

2277.551 

1340.193 

1375.484 

1409.803 

1443.194 

1475.697 

1578.462 

1684.213 

1790.531 

1897.356 

2004.635 

480.498 

482.306 

483.946 

485.344 

486.512 

1927.294 

1996.145 

2064.918 

2133.571 

2202.294 

−47.938 

−47.394 

−46.895 

−46.435 

−46.013 

2600 

2700 

2800 

2900 

3000 

1078.757 

1082.242 

1085.396 

1088.260 

1090.866 

2319.786 

2360.565 

2399.982 

2438.120 

2475.059 

1507.355 

1538.204 

1568.282 

1597.623 

1626.258 

2112.321 

2220.374 

2328.758 

2437.443 

2546.402 

487.414 

488.055 

488.408 

488.441 

488.203 

2270.848 

2339.453 

2408.061 

2476.604 

2545.181 

−45.621 

−45.259 

−44.922 

−44.608 

−44.315 

3100 

3200 

3300 

3400 

3500 

1093.244 

1095.420 

1097.415 

1099.249 

1100.938 

2510.867 

2545.611 

2579.350 

2612.139 

2644.028 

1654.219 

1681.535 

1708.233 

1734.338 

1759.876 

2655.609 

2765.044 

2874.687 

2984.522 

3094.532 

487.610 

486.709 

485.480 

483.893 

481.953 

2613.685 

2682.295 

2750.982 

2819.615 

2888.280 

−44.039 

−43.783 

−43.544 

−43.317 

−43.104 

3600 

3700 

3800 

3900 

4000 

1102.497 

1103.938 

1105.274 

1106.513 

1107.665 

2675.065 

2705.292 

2734.750 

2763.476 

2791.505 

1784.869 

1809.339 

1833.305 

1856.789 

1879.808 

3204.705 

3315.027 

3425.489 

3536.079 

3646.789 

479.686 

477.057 

474.038 

470.674 

466.948 

2957.103 

3026.009 

3094.929 

3163.873 

3233.062 

−42.906 

−42.719 

−42.542 

−42.374 

−42.219 

4100 

4200 

4300 

4400 

4500 

1108.739 

1109.739 

1110.674 

1111.549 

1112.368 

2818.870 

2845.600 

2871.724 

2897.268 

2922.257 

1902.380 

1924.520 

1946.246 

1967.571 

1988.509 

3757.609 

3868.534 

3979.555 

4090.667 

4201.863 

462.821 

458.323 

453.441 

448.182 

442.564 

3302.268 

3371.570 

3440.884 

3510.416 

3580.132 

−42.071 

−41.931 

−41.798 

−41.673 

−41.556 

4600 

4700 

4800 

4900 

5000 

1113.136 

1113.858 

1114.537 

1115.176 

1115.778 

2946.714 

2970.661 

2994.119 

3017.106 

3039.642 

2009.075 

2029.280 

2049.138 

2068.658 

2087.853 

4313.139 

4424.489 

4535.909 

4647.395 

4758.943 

436.530 

430.096 

423.312 

416.098 

408.556 

3649.990 

3719.857 

3789.981 

3860.101 

3930.577 

−41.446 

−41.341 

−41.243 

−41.148 

−41.062 

789
 
3.387. Benzo[b]naphtho[1,2,3,4-pqr]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 53156-62-0 

Point Group: C1 

Length: 13.70 Å 

Width: 11.85 Å 

Breadth: 5.213 Å 

L/B Ratio: 1.156 

Cartesian coordinates:

C 1.4616 2.1062 0.2011 C 2.1433 -2.9304 -0.3355 H -1.6528 4.4201 0.5332

C 1.6141 3.4719 0.4235 C 3.3870 -2.3899 -0.4097 H 5.7313 -1.0696 -0.4456

C 0.5016 4.2988 0.5657 C -0.3127 -2.6924 0.0411 H 6.0293 1.3864 -0.1826

C -0.7689 3.7697 0.4509 C -1.4443 -1.8608 0.1725 H 4.0531 2.8612 0.1321

C -0.0292 0.1191 0.0118 C -2.6647 -2.4741 0.5514 H 1.9966 -4.0181 -0.4177

C 0.1633 1.5464 0.1269 C -2.7771 -3.8352 0.6935 H 4.2688 -3.0225 -0.5628

C -0.9537 2.3978 0.2112 C -1.6661 -4.6635 0.4609 H -3.5449 -1.8457 0.7444

C -1.3080 -0.4314 -0.0039 C -0.4559 -4.0970 0.1508 H -3.7310 -4.2826 0.9915

C 2.6306 1.2507 0.0364 C -2.4417 0.4623 -0.1968 H -1.7698 -5.7499 0.5454

C 4.8638 -0.4142 -0.3081 C -2.2748 1.8493 -0.0196 H 0.4309 -4.7296 -0.0067

C 5.0277 0.9444 -0.1629 C -3.3830 2.7113 -0.1429 H -3.2401 3.7860 0.0479

C 3.9136 1.7758 0.0118 C -4.6196 2.2293 -0.5108 H -5.4751 2.9056 -0.6040

C 3.5709 -0.9789 -0.2770 C -4.7699 0.8664 -0.7898 H -5.7375 0.4852 -1.1325

C 2.4443 -0.1485 -0.1074 C -3.7030 0.0071 -0.6360 H -3.8441 -1.0578 -0.8660

C 1.1315 -0.7247 -0.0699 H 2.6286 3.8951 0.4845

C 0.9892 -2.1093 -0.1405 H 0.6389 5.3682 0.7565

790
 
Table 3.387: Table of thermodynamic data as a function of temperature for Benzo[b]naphtho[1,2,3,4­

pqr]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.692 487.666 487.666 ∞

100 115.282 356.156 823.585 −46.743 514.397 562.219 −293.667 

200 233.989 470.649 618.385 −29.547 500.260 615.682 −160.796 

250 302.180 530.136 594.754 −16.155 493.605 645.306 −134.827 

298.15 368.681 589.058 589.058 0.000 487.666 675.077 −118.268 

300 371.207 591.347 589.065 0.684 487.446 676.238 −117.741 

350 437.703 653.612 593.831 20.923 481.963 708.150 −105.683 

400 499.477 716.152 605.213 44.375 477.199 740.786 −96.735 

450 555.506 778.275 620.998 70.775 473.070 773.987 −89.840 

500 605.616 839.448 639.794 99.827 469.487 807.641 −84.372 

600 689.612 957.595 683.001 164.756 463.644 875.850 −76.248 

700 755.907 1069.075 730.275 237.160 459.354 944.918 −70.509 

800 808.919 1173.599 779.229 315.496 456.436 1014.487 −66.238 

900 851.982 1271.447 828.544 398.613 454.711 1084.342 −62.932 

1000 887.450 1363.107 877.466 485.640 454.016 1154.347 −60.296 

1100 916.990 1449.117 925.566 575.906 454.150 1224.391 −58.140 

1200 941.817 1530.000 972.599 668.881 454.971 1294.371 −56.341 

1300 962.842 1606.239 1018.437 764.143 456.294 1364.273 −54.816 

1400 980.765 1678.266 1063.019 861.347 457.986 1434.063 −53.504 

1500 996.137 1746.470 1106.329 960.211 459.967 1503.724 −52.363 

1600 1009.394 1811.192 1148.378 1060.504 462.101 1573.236 −51.360 

1700 1020.887 1872.740 1189.192 1162.031 464.317 1642.587 −50.470 

1800 1030.901 1931.382 1228.809 1264.632 466.535 1711.877 −49.676 

1900 1039.667 1987.360 1267.270 1368.170 468.727 1780.986 −48.962 

2000 1047.376 2040.888 1304.623 1472.530 470.838 1850.010 −48.316 

2100 1054.184 2092.158 1340.912 1577.615 472.784 1918.917 −47.729 

2200 1060.221 2141.340 1376.185 1683.341 474.569 1987.737 −47.194 

2300 1065.595 2188.590 1410.487 1789.637 476.187 2056.480 −46.703 

2400 1070.397 2234.045 1443.861 1896.441 477.563 2125.104 −46.251 

2500 1074.702 2277.829 1476.349 2003.700 478.711 2193.799 −45.836 

2600 1078.575 2320.057 1507.992 2111.367 479.595 2262.325 −45.450 

2700 1082.071 2360.829 1538.828 2219.402 480.218 2330.903 −45.093 

2800 1085.234 2400.239 1568.893 2327.770 480.554 2399.485 −44.762 

2900 1088.107 2438.373 1598.221 2436.439 480.571 2468.003 −44.453 

3000 1090.721 2475.306 1626.845 2545.383 480.319 2536.555 −44.164 

3100 1093.107 2511.110 1654.795 2654.576 479.712 2605.035 −43.894 

3200 1095.290 2545.850 1682.100 2763.998 478.797 2673.621 −43.641 

3300 1097.292 2579.585 1708.788 2873.628 477.556 2742.284 −43.406 

3400 1099.132 2612.370 1734.884 2983.451 475.956 2810.893 −43.183 

3500 1100.827 2644.256 1760.413 3093.450 474.005 2879.535 −42.974 

3600 1102.391 2675.289 1785.397 3203.612 471.727 2948.336 −42.778 

3700 1103.837 2705.513 1809.858 3313.924 469.087 3017.220 −42.595 

3800 1105.177 2734.969 1833.817 3424.375 466.059 3086.118 −42.421 

3900 1106.421 2763.693 1857.294 3534.956 462.686 3155.040 −42.256 

4000 1107.577 2791.720 1880.305 3645.657 458.950 3224.208 −42.103 

4100 1108.654 2819.082 1902.870 3756.469 454.815 3293.392 −41.957 

4200 1109.659 2845.810 1925.004 3867.385 450.309 3362.673 −41.820 

4300 1110.597 2871.932 1946.723 3978.398 445.418 3431.966 −41.689 

4400 1111.475 2897.474 1968.042 4089.503 440.152 3501.478 −41.567 

4500 1112.297 2922.462 1988.975 4200.692 434.527 3571.173 −41.452 

4600 1113.068 2946.917 2009.534 4311.960 428.486 3641.010 −41.344 

4700 1113.792 2970.863 2029.734 4423.304 422.045 3710.857 −41.241 

4800 1114.474 2994.319 2049.586 4534.717 415.255 3780.961 −41.144 

4900 1115.115 3017.305 2069.102 4646.197 408.035 3851.061 −41.052 

5000 1115.719 3039.840 2088.292 4757.739 400.487 3921.517 −40.967 

791
 
3.388. Tribenzo[b,e,ghi]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-62-3 

Point Group: C1 

Length: 14.16 Å 

Width: 12.08 Å 

Breadth: 5.031 Å 

L/B Ratio: 1.172 

Cartesian coordinates:

C 0.4166 2.6378 0.2048 C -2.8732 -1.9023 -0.3041 H -0.4664 -4.3185 -0.5142

C -0.3816 1.5221 0.1572 C -2.0502 -0.7829 -0.1132 H -1.8123 3.7886 0.5292

C -2.2865 -3.1785 -0.4707 C 1.8161 2.5357 0.0128 H -4.2861 4.0008 0.5739

C -0.9266 -3.3246 -0.4052 C 2.4189 1.2677 -0.1368 H -5.7265 1.9994 0.2514

C 0.2196 0.2253 0.0467 C 3.7879 1.2460 -0.5182 H -5.9544 -0.4044 -0.1438

C -0.6345 -0.9320 -0.0711 C 4.5181 2.3984 -0.6446 H -4.9169 -2.6370 -0.4762

C -0.0809 -2.2106 -0.1810 C 3.9246 3.6535 -0.3966 H 4.2729 0.2833 -0.7298

C 1.6127 0.0857 0.0285 C 2.5943 3.7204 -0.0831 H 5.5703 2.3550 -0.9447

C -1.8351 1.6584 0.2148 C 2.1699 -1.2513 0.1800 H 4.5301 4.5621 -0.4742

C -2.4413 2.8943 0.4014 C 1.3440 -2.3791 0.0037 H 2.1072 4.6878 0.0855

C -3.8348 3.0148 0.4214 C 1.8968 -3.6742 0.0830 H 1.2438 -4.5399 -0.1065

C -4.6348 1.9055 0.2450 C 3.2211 -3.8619 0.4081 H 3.6421 -4.8706 0.4671

C -2.6478 0.5108 0.0526 C 4.0231 -2.7497 0.6893 H 5.0630 -2.8944 1.0000

C -4.0507 0.6384 0.0548 C 3.5049 -1.4776 0.5788 H 4.1526 -0.6227 0.8164

C -4.8652 -0.5268 -0.1409 H -0.0375 3.6322 0.3468

C -4.2988 -1.7453 -0.3206 H -2.9333 -4.0464 -0.6423

792
 
Table 3.388: Table of 

Tribenzo[b,e,ghi]perylene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

114.641 

233.540 

301.909 

S ◦

0.0 

356.242 

470.314 

529.720 

− G◦−H◦(298 K) 

T

∞

822.792 

617.909 

594.297 

H◦(T) − H◦(Tr) 

−53.572 

−46.655 

−29.519 

−16.144 

Δf H◦

482.422 

509.241 

495.045 

488.371 

Δf G◦

482.422 

557.054 

610.533 

640.176 

log Kf

∞

−290.969 

−159.452 

−133.755 

298.15 368.512 588.604 588.604 0.000 482.422 669.969 −117.373 

300 

350 

400 

450 

500 

371.041 

437.578 

499.361 

555.387 

605.494 

590.892 

653.135 

715.659 

777.768 

838.928 

588.612 

593.375 

604.754 

620.534 

639.325 

0.684 

20.916 

44.362 

70.756 

99.802 

482.202 

476.712 

471.942 

467.807 

464.217 

671.130 

703.065 

735.725 

768.952 

802.631 

−116.852 

−104.925 

−96.074 

−89.256 

−83.849 

600 

700 

800 

900 

1000 

689.500 

755.823 

808.871 

851.969 

887.466 

957.054 

1068.518 

1173.034 

1270.879 

1362.538 

682.522 

729.786 

778.731 

828.038 

876.954 

164.719 

237.113 

315.443 

398.556 

485.584 

458.363 

454.063 

451.138 

449.410 

448.715 

870.894 

940.016 

1009.642 

1079.554 

1149.615 

−75.816 

−70.143 

−65.922 

−62.654 

−60.049 

1100 

1200 

1300 

1400 

1500 

917.029 

941.872 

962.908 

980.838 

996.213 

1448.551 

1529.439 

1605.682 

1677.715 

1745.923 

925.049 

972.078 

1017.913 

1062.493 

1105.801 

575.852 

668.833 

764.100 

861.311 

960.183 

448.852 

449.678 

451.008 

452.706 

454.694 

1219.716 

1289.752 

1359.710 

1429.555 

1499.272 

−57.918 

−56.140 

−54.633 

−53.336 

−52.208 

1600 

1700 

1800 

1900 

2000 

1009.472 

1020.965 

1030.978 

1039.743 

1047.449 

1810.651 

1872.203 

1930.849 

1986.831 

2040.363 

1147.849 

1188.663 

1228.279 

1266.741 

1304.093 

1060.483 

1162.018 

1264.627 

1368.172 

1472.540 

456.837 

459.060 

461.286 

463.486 

465.604 

1568.838 

1638.243 

1707.586 

1776.748 

1845.825 

−51.216 

−50.336 

−49.552 

−48.845 

−48.207 

2100 

2200 

2300 

2400 

2500 

1054.254 

1060.288 

1065.660 

1070.458 

1074.761 

2091.637 

2140.823 

2188.075 

2233.532 

2277.319 

1340.383 

1375.657 

1409.959 

1443.333 

1475.822 

1577.632 

1683.365 

1789.668 

1896.478 

2003.743 

467.558 

469.349 

470.973 

472.356 

473.511 

1914.784 

1983.656 

2052.451 

2121.126 

2189.872 

−47.627 

−47.097 

−46.612 

−46.164 

−45.754 

2600 

2700 

2800 

2900 

3000 

1078.631 

1082.124 

1085.285 

1088.155 

1090.767 

2319.549 

2360.324 

2399.736 

2437.871 

2474.806 

1507.466 

1538.303 

1568.368 

1597.697 

1626.322 

2111.416 

2219.457 

2327.830 

2436.504 

2545.452 

474.399 

475.028 

475.369 

475.392 

475.144 

2258.449 

2327.078 

2395.710 

2464.279 

2532.880 

−45.372 

−45.019 

−44.692 

−44.386 

−44.100 

3100 

3200 

3300 

3400 

3500 

1093.151 

1095.332 

1097.332 

1099.170 

1100.863 

2510.611 

2545.352 

2579.089 

2611.875 

2643.762 

1654.273 

1681.579 

1708.267 

1734.364 

1759.894 

2654.650 

2764.075 

2873.710 

2983.537 

3093.539 

474.541 

473.631 

472.394 

470.798 

468.851 

2601.410 

2670.046 

2738.759 

2807.418 

2876.109 

−43.833 

−43.583 

−43.350 

−43.130 

−42.923 

3600 

3700 

3800 

3900 

4000 

1102.426 

1103.871 

1105.209 

1106.452 

1107.607 

2674.796 

2705.022 

2734.478 

2763.203 

2791.230 

1784.878 

1809.340 

1833.300 

1856.777 

1879.790 

3203.705 

3314.021 

3424.475 

3535.059 

3645.763 

466.576 

463.940 

460.915 

457.545 

453.812 

2944.959 

3013.893 

3082.839 

3151.811 

3221.028 

−42.729 

−42.548 

−42.376 

−42.213 

−42.061 

4100 

4200 

4300 

4400 

4500 

1108.682 

1109.686 

1110.623 

1111.500 

1112.321 

2818.593 

2845.322 

2871.445 

2896.987 

2921.975 

1902.355 

1924.489 

1946.209 

1967.528 

1988.462 

3756.578 

3867.497 

3978.513 

4089.619 

4200.811 

449.680 

445.177 

440.289 

435.025 

429.403 

3290.261 

3359.590 

3428.932 

3498.493 

3568.237 

−41.918 

−41.782 

−41.652 

−41.532 

−41.418 

4600 

4700 

4800 

4900 

5000 

1113.091 

1113.815 

1114.495 

1115.136 

1115.739 

2946.431 

2970.378 

2993.834 

3016.821 

3039.356 

2009.022 

2029.223 

2049.075 

2068.591 

2087.782 

4312.082 

4423.428 

4534.843 

4646.325 

4757.869 

423.364 

416.925 

410.137 

402.919 

395.373 

3638.122 

3708.018 

3778.170 

3848.319 

3918.823 

−41.311 

−41.209 

−41.114 

−41.023 

−40.939 

793
 
3.389. Benzo[h]naphtho[7,8,1,2,3-pqrst]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-69-0 

Point Group: Cs 

Length: 15.87 Å 

Width: 12.90 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.231 

Cartesian coordinates:

C 4.7114 -3.0452 0.0000 C -5.6076 -0.3713 0.0000 H 5.7054 0.2165 0.0000

C 5.5674 -1.9289 0.0000 C -5.0920 -1.6691 0.0000 H 2.6683 -3.7381 0.0000

C 5.0446 -0.6578 0.0000 C -2.8420 -0.7618 0.0000 H 3.7878 1.7149 0.0000

C 3.3478 -2.8722 0.0000 C -3.7160 -1.8773 0.0000 H -2.8939 2.6754 0.0000

C 2.7857 -1.5756 0.0000 C -3.1495 -3.2061 0.0000 H 0.8954 -3.4813 0.0000

C 3.6438 -0.4620 0.0000 C -1.8130 -3.3943 0.0000 H -5.1774 1.7406 0.0000

C 3.0960 0.8569 0.0000 C -0.8973 -2.2758 0.0000 H -6.6929 -0.2244 0.0000

C 1.7453 1.0694 0.0000 C -1.4251 -0.9533 0.0000 H -5.7739 -2.5270 0.0000

C -1.1146 1.4825 0.0000 C -0.2009 2.6238 0.0000 H -3.8409 -4.0567 0.0000

C -2.4716 1.6574 0.0000 C 1.1901 2.4224 0.0000 H -1.3849 -4.4033 0.0000

C -0.5588 0.1526 0.0000 C 2.0409 3.5367 0.0000 H 3.1298 3.3742 0.0000

C 0.4715 -2.4641 0.0000 C 1.5302 4.8243 0.0000 H 2.2086 5.6835 0.0000

C 1.3567 -1.3659 0.0000 C 0.1513 5.0235 0.0000 H -0.2564 6.0396 0.0000

C 0.8442 -0.0542 0.0000 C -0.7026 3.9329 0.0000 H -1.7931 4.0837 0.0000

C -3.3706 0.5461 0.0000 H 5.1406 -4.0524 0.0000

C -4.7649 0.7255 0.0000 H 6.6514 -2.0823 0.0000

794
 
Table 3.389: Table of thermodynamic 

Benzo[h]naphtho[7,8,1,2,3-pqrst]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

117.135 

234.894 

302.916 

S ◦

0.0 

368.004 

483.406 

543.076 

− G◦−H◦(298 K) 

T

∞

837.410 

631.503 

607.819 

H◦(T) − H◦(Tr) 

−54.190 

−46.941 

−29.619 

−16.186 

Δf H◦

467.264 

493.797 

479.786 

473.172 

Δf G◦

467.264 

540.434 

592.656 

621.638 

log Kf

∞

−282.288 

−154.783 

−129.881 

298.15 369.238 602.113 602.113 0.000 467.264 650.783 −114.012 

300 

350 

400 

450 

500 

371.757 

438.051 

499.642 

555.524 

605.529 

604.405 

666.739 

729.313 

791.447 

852.616 

602.120 

606.891 

618.285 

634.080 

652.885 

0.685 

20.947 

44.411 

70.815 

99.866 

467.045 

461.584 

456.833 

452.709 

449.123 

651.920 

683.177 

715.155 

747.698 

780.693 

−113.507 

−101.956 

−93.388 

−86.789 

−81.557 

600 

700 

800 

900 

1000 

689.426 

755.715 

808.765 

851.879 

887.396 

970.737 

1082.186 

1186.688 

1284.520 

1376.172 

696.103 

743.380 

792.334 

841.646 

890.565 

164.780 

237.164 

315.483 

398.587 

485.607 

443.266 

438.956 

436.021 

434.283 

433.580 

847.587 

915.342 

983.602 

1052.149 

1120.847 

−73.788 

−68.302 

−64.221 

−61.064 

−58.546 

1100 

1200 

1300 

1400 

1500 

916.979 

941.838 

962.887 

980.827 

996.211 

1462.179 

1543.063 

1619.304 

1691.336 

1759.544 

938.661 

985.692 

1031.527 

1076.108 

1119.417 

575.869 

668.845 

764.110 

861.319 

960.190 

433.711 

434.533 

435.860 

437.557 

439.544 

1189.584 

1258.258 

1326.854 

1395.337 

1463.691 

−56.487 

−54.769 

−53.313 

−52.060 

−50.969 

1600 

1700 

1800 

1900 

2000 

1009.475 

1020.972 

1030.988 

1039.755 

1047.463 

1824.271 

1885.823 

1944.471 

2000.453 

2053.986 

1161.465 

1202.278 

1241.895 

1280.357 

1317.710 

1060.491 

1162.027 

1264.636 

1368.183 

1472.552 

441.686 

443.910 

446.137 

448.338 

450.457 

1531.895 

1599.938 

1667.919 

1735.719 

1803.433 

−50.010 

−49.159 

−48.401 

−47.717 

−47.100 

2100 

2200 

2300 

2400 

2500 

1054.269 

1060.304 

1065.675 

1070.474 

1074.776 

2105.260 

2154.447 

2201.700 

2247.158 

2290.945 

1354.000 

1389.274 

1423.576 

1456.951 

1489.441 

1577.645 

1683.380 

1789.684 

1896.496 

2003.762 

452.413 

454.205 

455.831 

457.215 

458.372 

1871.030 

1938.540 

2005.972 

2073.285 

2140.668 

−46.538 

−46.026 

−45.556 

−45.123 

−44.726 

2600 

2700 

2800 

2900 

3000 

1078.647 

1082.139 

1085.300 

1088.170 

1090.781 

2333.176 

2373.951 

2413.364 

2451.499 

2488.434 

1521.085 

1551.921 

1581.987 

1611.317 

1639.942 

2111.437 

2219.479 

2327.853 

2436.529 

2545.479 

459.262 

459.892 

460.235 

460.259 

460.012 

2207.883 

2275.149 

2342.418 

2409.624 

2476.863 

−44.356 

−44.014 

−43.697 

−43.401 

−43.125 

3100 

3200 

3300 

3400 

3500 

1093.165 

1095.345 

1097.345 

1099.182 

1100.875 

2524.240 

2558.982 

2592.719 

2625.505 

2657.393 

1667.893 

1695.199 

1721.888 

1747.985 

1773.515 

2654.678 

2764.105 

2873.741 

2983.568 

3093.573 

459.411 

458.503 

457.266 

455.672 

453.726 

2544.030 

2611.303 

2678.653 

2745.949 

2813.277 

−42.866 

−42.624 

−42.399 

−42.185 

−41.985 

3600 

3700 

3800 

3900 

4000 

1102.437 

1103.882 

1105.220 

1106.462 

1107.617 

2688.427 

2718.653 

2748.110 

2776.834 

2804.862 

1798.500 

1822.962 

1846.922 

1870.399 

1893.412 

3203.739 

3314.056 

3424.512 

3535.097 

3645.801 

451.453 

448.818 

445.793 

442.424 

438.693 

2880.764 

2948.334 

3015.918 

3083.526 

3151.380 

−41.798 

−41.622 

−41.456 

−41.298 

−41.152 

4100 

4200 

4300 

4400 

4500 

1108.692 

1109.695 

1110.632 

1111.508 

1112.329 

2832.226 

2858.955 

2885.077 

2910.620 

2935.608 

1915.977 

1938.112 

1959.832 

1981.152 

2002.085 

3756.617 

3867.537 

3978.554 

4089.662 

4200.854 

434.561 

430.059 

425.172 

419.909 

414.288 

3219.250 

3287.216 

3355.195 

3423.392 

3491.773 

−41.013 

−40.882 

−40.757 

−40.640 

−40.531 

4600 

4700 

4800 

4900 

5000 

1113.099 

1113.822 

1114.502 

1115.143 

1115.746 

2960.065 

2984.011 

3007.468 

3030.455 

3052.990 

2022.646 

2042.847 

2062.700 

2082.216 

2101.407 

4312.126 

4423.472 

4534.889 

4646.371 

4757.916 

408.249 

401.812 

395.024 

387.807 

380.262 

3560.295 

3628.827 

3697.616 

3766.401 

3835.542 

−40.428 

−40.329 

−40.237 

−40.150 

−40.069 

795
 
3.390. Phenanthro[9,10,1,2,3-pqrst]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-79-2 

Point Group: Cs 

Length: 15.89 Å 

Width: 12.90 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.232 

Cartesian coordinates:

C 4.8829 -2.5003 0.0000 C -2.5790 2.2357 0.0000 H 6.3303 0.5885 0.0000

C 5.8888 -1.5144 0.0000 C -3.9295 2.6454 0.0000 H 2.7606 -2.8950 0.0000

C 5.5522 -0.1834 0.0000 C -4.9373 1.7070 0.0000 H 4.6442 2.3419 0.0000

C 3.5589 -2.1369 0.0000 C -4.6348 0.3394 0.0000 H 2.9656 4.1246 0.0000

C 3.1853 -0.7722 0.0000 C -0.9012 0.4422 0.0000 H 0.5933 4.8326 0.0000

C 4.1920 0.2121 0.0000 C -2.2697 0.8590 0.0000 H -1.7865 4.2632 0.0000

C 3.8404 1.5952 0.0000 C -3.3184 -0.0981 0.0000 H 1.0264 -2.3977 0.0000

C 2.5275 1.9839 0.0000 C -0.5670 -0.9453 0.0000 H -4.1651 3.7157 0.0000

C 2.1553 3.3862 0.0000 C -1.6418 -1.9320 0.0000 H -5.9856 2.0236 0.0000

C 0.8663 3.7708 0.0000 C -2.9854 -1.5183 0.0000 H -5.4477 -0.4030 0.0000

C -0.2138 2.8021 0.0000 C -4.0004 -2.4877 0.0000 H -5.0496 -2.1540 0.0000

C -1.5246 3.1978 0.0000 C -3.6938 -3.8368 0.0000 H -4.4956 -4.5823 0.0000

C 1.4826 0.9973 0.0000 C -2.3601 -4.2475 0.0000 H -2.1166 -5.3149 0.0000

C 0.1201 1.4035 0.0000 C -1.3479 -3.3045 0.0000 H -0.2926 -3.6188 0.0000

C 0.7586 -1.3235 0.0000 H 5.1670 -3.5576 0.0000

C 1.8026 -0.3689 0.0000 H 6.9399 -1.8207 0.0000

796
 
Table 3.390: Table of thermodynamic data as a function of temperature for Phenanthro[9,10,1,2,3­

pqrst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.735 466.815 466.815 ∞

100 115.392 359.836 826.890 −46.705 493.584 541.038 −282.603 

200 233.781 474.230 621.859 −29.526 479.432 594.137 −155.169 

250 301.976 533.672 598.244 −16.143 472.766 623.583 −130.288 

298.15 368.392 592.553 592.553 0.000 466.815 653.185 −114.433 

300 370.914 594.839 592.560 0.684 466.595 654.340 −113.928 

350 437.264 657.048 597.321 20.904 461.094 686.078 −102.389 

400 498.894 719.520 608.693 44.331 456.304 718.544 −93.830 

450 554.810 781.568 624.461 70.698 452.144 751.578 −87.239 

500 604.849 842.663 643.236 99.714 448.523 785.070 −82.014 

600 688.816 960.666 686.393 164.564 442.601 852.965 −74.256 

700 755.175 1072.027 733.612 236.890 438.234 921.732 −68.779 

800 808.290 1176.461 782.512 315.159 435.248 991.011 −64.705 

900 851.461 1274.241 831.776 398.218 433.466 1060.583 −61.553 

1000 887.028 1365.851 880.652 485.198 432.724 1130.311 −59.040 

1100 916.652 1451.825 928.710 575.426 432.820 1200.082 −56.986 

1200 941.548 1532.682 975.706 668.371 433.611 1269.793 −55.271 

1300 962.628 1608.901 1021.510 763.609 434.910 1339.428 −53.818 

1400 980.595 1680.915 1066.062 860.793 436.583 1408.952 −52.568 

1500 996.002 1749.107 1109.346 959.643 438.548 1478.349 −51.480 

1600 1009.286 1813.822 1151.370 1059.923 440.671 1547.598 −50.523 

1700 1020.801 1875.364 1192.163 1161.441 442.876 1616.686 −49.674 

1800 1030.832 1934.001 1231.760 1264.034 445.087 1685.713 −48.917 

1900 1039.612 1989.976 1270.205 1367.566 447.273 1754.561 −48.235 

2000 1047.332 2043.502 1307.541 1471.921 449.379 1823.323 −47.619 

2100 1054.149 2094.769 1343.816 1577.002 451.322 1891.969 −47.059 

2200 1060.193 2143.951 1379.076 1682.725 453.103 1960.528 −46.548 

2300 1065.573 2191.199 1413.365 1789.018 454.718 2029.010 −46.079 

2400 1070.379 2236.653 1446.728 1895.820 456.092 2097.373 −45.647 

2500 1074.688 2280.437 1479.206 2003.078 457.239 2165.807 −45.251 

2600 1078.564 2322.664 1510.839 2110.744 458.121 2234.073 −44.882 

2700 1082.062 2363.436 1541.666 2218.778 458.743 2302.390 −44.542 

2800 1085.228 2402.846 1571.723 2327.145 459.078 2370.711 −44.225 

2900 1088.102 2440.979 1601.043 2435.814 459.095 2438.969 −43.930 

3000 1090.718 2477.912 1629.660 2544.757 458.842 2507.260 −43.654 

3100 1093.105 2513.716 1657.603 2653.950 458.235 2575.479 −43.396 

3200 1095.289 2548.456 1684.902 2763.371 457.320 2643.805 −43.155 

3300 1097.292 2582.191 1711.584 2873.001 456.079 2712.208 −42.930 

3400 1099.132 2614.976 1737.675 2982.824 454.479 2780.556 −42.717 

3500 1100.827 2646.862 1763.198 3092.823 452.529 2848.938 −42.517 

3600 1102.392 2677.895 1788.177 3202.985 450.250 2917.477 −42.331 

3700 1103.839 2708.120 1812.634 3313.297 447.611 2986.101 −42.155 

3800 1105.179 2737.575 1836.588 3423.749 444.583 3054.738 −41.989 

3900 1106.423 2766.299 1860.060 3534.330 441.210 3123.400 −41.832 

4000 1107.580 2794.326 1883.068 3645.031 437.474 3192.307 −41.686 

4100 1108.657 2821.688 1905.629 3755.843 433.339 3261.231 −41.548 

4200 1109.661 2848.416 1927.759 3866.760 428.833 3330.251 −41.417 

4300 1110.600 2874.538 1949.475 3977.773 423.943 3399.283 −41.292 

4400 1111.477 2900.081 1970.790 4088.878 418.677 3468.534 −41.176 

4500 1112.300 2925.068 1991.720 4200.067 413.052 3537.969 −41.067 

4600 1113.071 2949.524 2012.277 4311.336 407.011 3607.545 −40.964 

4700 1113.795 2973.469 2032.474 4422.680 400.571 3677.131 −40.866 

4800 1114.476 2996.926 2052.323 4534.094 393.781 3746.975 −40.775 

4900 1115.118 3019.912 2071.836 4645.574 386.561 3816.815 −40.687 

5000 1115.722 3042.447 2091.024 4757.116 379.013 3887.009 −40.606 

797
 
3.391. Benzo[a]naphtho[2,1,8-lmn]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-71-4 

Point Group: C1 

Length: 14.38 Å 

Width: 11.74 Å 

Breadth: 5.189 Å 

L/B Ratio: 1.225 

Cartesian coordinates:

C 4.1391 2.9325 -0.6496 C -1.4427 0.2892 -0.0225 H 2.1640 3.7381 -0.9787

C 4.9020 1.8212 -0.3101 C -4.2459 0.0002 -0.2899 H 6.1273 -0.4888 0.3708

C 2.7529 2.8540 -0.7095 C -2.2956 1.4002 0.1860 H 4.9953 -2.6656 0.7542

C 4.2806 0.5998 -0.0321 C -3.7007 1.2491 0.0041 H 2.9412 -4.0206 0.7723

C 5.0374 -0.5796 0.3003 C -4.5687 2.3827 0.1387 H 0.4771 -4.1971 0.4549

C 4.4198 -1.7653 0.5097 C -4.0789 3.5928 0.5149 H 0.1116 2.4620 -0.6688

C 2.9881 -1.8869 0.4135 C -2.6910 3.7354 0.7898 H -5.3241 -0.0996 -0.4678

C 2.3489 -3.1243 0.5565 C -1.8404 2.6860 0.6284 H -5.6383 2.2438 -0.0572

C 0.9776 -3.2179 0.3985 C -3.4295 -1.1308 -0.3173 H -4.7359 4.4614 0.6252

C 2.8718 0.5120 -0.0909 C -2.0249 -0.9922 -0.1507 H -2.3204 4.7039 1.1418

C 2.2141 -0.7358 0.1484 C -1.2372 -2.1939 -0.0877 H -0.7742 2.8184 0.8591

C 0.6709 1.5454 -0.4297 C -1.8315 -3.4228 -0.2332 H -1.2180 -4.3342 -0.1600

C 2.1034 1.6480 -0.4235 C -3.2242 -3.5411 -0.4638 H -3.6555 -4.5382 -0.5993

C 0.8031 -0.8188 0.0764 C -4.0053 -2.4272 -0.5039 H -5.0862 -2.5002 -0.6696

C 0.1972 -2.0813 0.1469 H 4.6369 3.8822 -0.8726

C 0.0193 0.3867 -0.1177 H 5.9941 1.8975 -0.2627

798
 
Table 3.391: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[2,1,8­

lmn]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.434 513.243 513.243 ∞

100 113.185 353.440 819.804 −46.636 540.081 588.174 −307.224 

200 233.580 466.908 614.801 −29.578 525.807 641.976 −167.664 

250 302.568 526.396 591.135 −16.185 519.152 671.788 −140.360 

298.15 369.504 585.428 585.428 0.000 513.243 701.737 −122.939 

300 372.041 587.722 585.435 0.686 513.025 702.905 −122.384 

350 438.721 650.131 590.212 20.972 507.589 734.994 −109.690 

400 500.531 712.811 601.620 44.476 502.877 767.800 −100.262 

450 556.524 775.057 617.440 70.928 498.801 801.165 −92.995 

500 606.573 836.334 636.275 100.029 495.267 834.978 −87.228 

600 690.447 954.644 679.564 165.048 489.513 903.490 −78.654 

700 756.656 1066.246 726.916 237.530 485.302 972.846 −72.593 

800 809.613 1170.867 775.943 315.939 482.456 1042.694 −68.080 

900 852.638 1268.794 825.324 399.123 480.798 1112.818 −64.585 

1000 888.075 1360.521 874.307 486.214 480.167 1183.085 −61.797 

1100 917.586 1446.589 922.461 576.541 480.362 1253.384 −59.517 

1200 942.383 1527.523 969.545 669.575 481.242 1323.614 −57.614 

1300 963.377 1603.806 1015.428 764.891 482.620 1393.762 −56.001 

1400 981.270 1675.872 1060.053 862.147 484.364 1463.793 −54.614 

1500 996.611 1744.109 1103.402 961.060 486.393 1533.692 −53.407 

1600 1009.839 1808.862 1145.487 1061.399 488.574 1603.439 −52.346 

1700 1021.304 1870.435 1186.335 1162.969 490.833 1673.021 −51.405 

1800 1031.292 1929.100 1225.983 1265.610 493.092 1742.540 −50.566 

1900 1040.033 1985.099 1264.474 1369.186 495.321 1811.876 −49.811 

2000 1047.719 2038.645 1301.854 1473.582 497.467 1881.125 −49.129 

2100 1054.505 2089.931 1338.169 1578.700 499.447 1950.256 −48.509 

2200 1060.522 2139.128 1373.466 1684.457 501.262 2019.298 −47.943 

2300 1065.878 2186.391 1407.790 1790.782 502.910 2088.261 −47.425 

2400 1070.662 2231.857 1441.184 1897.614 504.313 2157.104 −46.947 

2500 1074.951 2275.652 1473.693 2004.898 505.488 2226.018 −46.509 

2600 1078.810 2317.889 1505.354 2112.590 506.395 2294.761 −46.101 

2700 1082.292 2358.670 1536.208 2220.648 507.041 2363.556 −45.725 

2800 1085.443 2398.088 1566.289 2329.037 507.398 2432.353 −45.375 

2900 1088.304 2436.228 1595.633 2437.727 507.436 2501.086 −45.048 

3000 1090.907 2473.168 1624.272 2546.689 507.202 2569.852 −44.744 

3100 1093.284 2508.978 1652.236 2655.901 506.614 2638.545 −44.458 

3200 1095.457 2543.723 1679.555 2765.339 505.716 2707.344 −44.192 

3300 1097.451 2577.463 1706.255 2874.986 504.491 2776.220 −43.943 

3400 1099.283 2610.253 1732.364 2984.824 502.907 2845.041 −43.708 

3500 1100.970 2642.143 1757.904 3094.838 500.971 2913.894 −43.487 

3600 1102.527 2673.181 1782.899 3205.014 498.707 2982.906 −43.280 

3700 1103.967 2703.409 1807.371 3315.339 496.080 3052.001 −43.086 

3800 1105.301 2732.867 1831.340 3425.803 493.065 3121.109 −42.902 

3900 1106.539 2761.594 1854.826 3536.396 489.703 3190.241 −42.728 

4000 1107.690 2789.624 1877.847 3647.108 485.980 3259.619 −42.565 

4100 1108.762 2816.989 1900.421 3757.932 481.855 3329.012 −42.411 

4200 1109.762 2843.720 1922.563 3868.858 477.360 3398.502 −42.266 

4300 1110.696 2869.844 1944.290 3979.882 472.479 3468.004 −42.127 

4400 1111.570 2895.389 1965.617 4090.996 467.223 3537.724 −41.997 

4500 1112.388 2920.378 1986.557 4202.194 461.607 3607.628 −41.875 

4600 1113.156 2944.836 2007.125 4313.472 455.575 3677.674 −41.760 

4700 1113.877 2968.783 2027.331 4424.824 449.143 3747.728 −41.650 

4800 1114.555 2992.241 2047.190 4536.245 442.361 3818.040 −41.548 

4900 1115.193 3015.229 2066.712 4647.733 435.148 3888.348 −41.449 

5000 1115.794 3037.765 2085.909 4759.283 427.608 3959.011 −41.359 

799
 
3.392. Tetrabenzo[de,hi,mn,qr]naphthacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 385-13-7 

Point Group: C2h 

Length: 14.07 Å 

Width: 11.43 Å 

Breadth: 4.812 Å 

L/B Ratio: 1.231 

Cartesian coordinates:

C -3.7395 -2.7879 0.1080 C 1.2615 -1.4173 -0.1409 H -2.6023 -4.5097 0.7181

C -1.3577 -2.7684 0.4870 C 3.7396 -2.7879 -0.1080 H -5.8426 -1.2435 -0.5341

C -2.5733 -3.4454 0.4609 C 2.5734 -3.4454 -0.4609 H -5.8424 1.2455 -0.5306

C -3.7058 -1.4084 -0.1230 C 1.3578 -2.7685 -0.4869 H -4.6887 3.3307 0.0547

C -4.9204 -0.6750 -0.3684 C 1.2611 1.4168 -0.1425 H -2.6004 4.5088 0.7251

C -4.9203 0.6764 -0.3667 C 1.3565 2.7676 -0.4903 H -0.4587 3.3269 0.7862

C -3.7055 1.4090 -0.1196 C 2.5720 3.4449 -0.4666 H 4.6897 -3.3298 -0.0461

C -3.7388 2.7879 0.1144 C 3.7388 2.7880 -0.1144 H 2.6023 -4.5097 -0.7181

C -2.5720 3.4448 0.4666 C 2.4761 -0.7155 0.0570 H 0.4608 -3.3286 -0.7839

C -1.3566 2.7676 0.4903 C 2.4759 0.7156 0.0557 H 0.4588 3.3271 -0.7862

C -2.4761 -0.7155 -0.0570 C 3.7055 1.4090 0.1196 H 2.6004 4.5088 -0.7251

C -2.4759 0.7156 -0.0557 C 4.9203 0.6764 0.3667 H 4.6887 3.3307 -0.0547

C -1.2611 1.4168 0.1425 C 4.9204 -0.6749 0.3684 H 5.8424 1.2455 0.5306

C -1.2615 -1.4173 0.1409 C 3.7058 -1.4084 0.1229 H 5.8426 -1.2435 0.5341

C 0.0000 -0.6935 0.0000 H -4.6896 -3.3300 0.0462

C -0.0000 0.6928 0.0000 H -0.4610 -3.3290 0.7840

800
 
Table 3.392: Table of thermodynamic data as a function of temperature for Tetrabenzo[de,hi,mn,qr]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.071 523.722 523.722 ∞

100 111.296 345.919 809.746 −46.383 550.813 599.659 −313.223 

200 232.329 458.268 605.680 −29.482 536.382 654.279 −170.877 

250 301.593 517.506 582.084 −16.144 529.672 684.530 −143.022 

298.15 368.797 576.390 576.390 0.000 523.722 714.911 −125.247 

300 371.345 578.679 576.397 0.685 523.503 716.095 −124.681 

350 438.295 641.002 581.166 20.943 518.039 748.639 −111.726 

400 500.337 703.640 592.561 44.432 513.312 781.903 −102.104 

450 556.510 765.874 608.367 70.878 509.230 815.727 −94.685 

500 606.686 827.157 627.192 99.982 505.698 849.998 −88.797 

600 690.691 945.502 670.468 165.020 499.964 919.427 −80.042 

700 756.922 1057.143 717.817 237.529 495.779 989.695 −73.850 

800 809.852 1161.798 766.845 315.963 492.959 1060.451 −69.239 

900 852.832 1259.751 816.231 399.169 491.323 1131.481 −65.668 

1000 888.222 1351.496 865.219 486.277 490.709 1202.650 −62.819 

1100 917.692 1437.577 913.380 576.616 490.916 1273.851 −60.489 

1200 942.455 1518.518 960.470 669.659 491.805 1344.982 −58.544 

1300 963.422 1594.806 1006.359 764.981 493.189 1416.030 −56.896 

1400 981.294 1666.874 1050.989 862.240 494.936 1486.961 −55.478 

1500 996.620 1735.113 1094.343 961.155 496.967 1557.760 −54.245 

1600 1009.836 1799.865 1136.432 1061.494 499.148 1628.407 −53.161 

1700 1021.292 1861.438 1177.283 1163.064 501.406 1698.889 −52.199 

1800 1031.274 1920.102 1216.934 1265.703 503.663 1769.307 −51.343 

1900 1040.011 1976.100 1255.428 1369.277 505.891 1839.543 −50.572 

2000 1047.693 2029.645 1292.810 1473.670 508.034 1909.693 −49.875 

2100 1054.478 2080.929 1329.127 1578.786 510.012 1979.723 −49.242 

2200 1060.493 2130.125 1364.425 1684.540 511.824 2049.665 −48.664 

2300 1065.848 2177.387 1398.751 1790.862 513.468 2119.529 −48.135 

2400 1070.632 2222.852 1432.147 1897.691 514.869 2189.273 −47.647 

2500 1074.922 2266.645 1464.657 2004.972 516.040 2259.087 −47.200 

2600 1078.781 2308.881 1496.319 2112.661 516.945 2328.731 −46.784 

2700 1082.263 2349.661 1527.174 2220.716 517.588 2398.426 −46.399 

2800 1085.415 2389.078 1557.256 2329.102 517.942 2468.124 −46.042 

2900 1088.277 2427.218 1586.601 2437.789 517.977 2537.758 −45.709 

3000 1090.881 2464.157 1615.240 2546.749 517.741 2607.425 −45.398 

3100 1093.258 2499.966 1643.205 2655.958 517.150 2677.020 −45.107 

3200 1095.433 2534.710 1670.524 2765.394 516.250 2746.720 −44.835 

3300 1097.427 2568.449 1697.226 2875.038 515.022 2816.497 −44.581 

3400 1099.259 2601.238 1723.334 2984.874 513.436 2886.220 −44.340 

3500 1100.948 2633.128 1748.875 3094.885 511.497 2955.975 −44.115 

3600 1102.506 2664.165 1773.870 3205.059 509.231 3025.888 −43.904 

3700 1103.946 2694.392 1798.343 3315.383 506.603 3095.884 −43.705 

3800 1105.281 2723.850 1822.312 3425.845 503.585 3165.894 −43.517 

3900 1106.520 2752.577 1845.798 3536.436 500.222 3235.928 −43.340 

4000 1107.672 2780.606 1868.820 3647.146 496.496 3306.207 −43.174 

4100 1108.744 2807.971 1891.393 3757.967 492.369 3376.503 −43.016 

4200 1109.745 2834.701 1913.536 3868.892 487.872 3446.894 −42.868 

4300 1110.679 2860.825 1935.263 3979.914 482.990 3517.298 −42.726 

4400 1111.554 2886.369 1956.590 4091.026 477.732 3587.921 −42.593 

4500 1112.372 2911.358 1977.531 4202.223 472.115 3658.727 −42.469 

4600 1113.141 2935.815 1998.098 4313.499 466.081 3729.674 −42.351 

4700 1113.862 2959.763 2018.305 4424.850 459.648 3800.631 −42.238 

4800 1114.540 2983.220 2038.164 4536.270 452.864 3871.845 −42.133 

4900 1115.179 3006.208 2057.686 4647.756 445.650 3943.055 −42.033 

5000 1115.781 3028.744 2076.883 4759.305 438.109 4014.620 −41.940 

801
 
3.393. Anthra[9,1,2-bcd]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120864-21-3 

Point Group: Cs 

Length: 15.37 Å 

Width: 11.63 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.322 

Cartesian coordinates:

C -3.0037 -3.5264 0.0000 C 1.8286 -0.4660 0.0000 H -5.1511 -3.4754 0.0000

C -1.8123 -2.7737 0.0000 C 4.1886 1.0854 0.0000 H -4.4797 2.4142 0.0000

C -4.2199 -2.8977 0.0000 C 1.7628 0.9317 0.0000 H -6.5690 1.0693 0.0000

C -4.2914 -1.4790 0.0000 C 2.9632 1.7110 0.0000 H -6.4639 -1.4163 0.0000

C -4.4194 1.3149 0.0000 C 2.8547 3.1539 0.0000 H -0.8729 4.7280 0.0000

C -5.6037 0.5523 0.0000 C 1.6528 3.7652 0.0000 H -2.9648 3.3855 0.0000

C -5.5469 -0.8162 0.0000 C 0.4250 3.0031 0.0000 H 0.6872 -2.3220 0.0000

C -3.1014 -0.7200 0.0000 C 0.4897 1.5874 0.0000 H 5.1134 1.6756 0.0000

C -1.8438 -1.3943 0.0000 C 4.2784 -0.3311 0.0000 H 3.7844 3.7348 0.0000

C -3.1816 0.7046 0.0000 C 3.1055 -1.1146 0.0000 H 1.5743 4.8586 0.0000

C -1.9485 1.4878 0.0000 C 3.2243 -2.5290 0.0000 H 2.2995 -3.1263 0.0000

C -0.8158 3.6335 0.0000 C 4.4559 -3.1275 0.0000 H 4.5433 -4.2188 0.0000

C -1.9861 2.8806 0.0000 C 5.6298 -2.3414 0.0000 H 6.6052 -2.8389 0.0000

C -0.7001 0.8264 0.0000 C 5.5455 -0.9749 0.0000 H 6.4517 -0.3584 0.0000

C -0.6107 -0.6095 0.0000 H -2.9416 -4.6196 0.0000

C 0.6157 -1.2170 0.0000 H -0.8404 -3.2913 0.0000

802
 
Table 3.393: Table of thermodynamic data as a function of temperature for Anthra[9,1,2­

bcd]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.916 481.135 481.135 ∞

100 115.871 363.962 832.103 −46.814 507.795 554.836 −289.811 

200 234.307 478.662 626.613 −29.590 493.687 607.505 −158.661 

250 302.641 538.237 602.947 −16.178 487.051 636.727 −133.034 

298.15 369.151 597.244 597.244 0.000 481.135 666.106 −116.697 

300 371.675 599.535 597.251 0.685 480.916 667.252 −116.176 

350 438.082 661.866 602.022 20.946 475.454 698.752 −104.281 

400 499.735 724.449 613.415 44.414 470.706 730.974 −95.453 

450 555.650 786.596 629.211 70.823 466.588 763.760 −88.653 

500 605.670 847.779 648.019 99.880 463.009 796.997 −83.260 

600 689.571 965.926 691.244 164.809 457.166 864.374 −75.249 

700 755.850 1077.397 738.530 237.207 452.870 932.609 −69.591 

800 808.885 1181.916 787.492 315.539 449.948 1001.346 −65.380 

900 851.985 1279.762 836.812 398.654 448.221 1070.370 −62.121 

1000 887.490 1371.423 885.740 485.684 447.528 1139.543 −59.522 

1100 917.060 1457.439 933.843 575.955 447.668 1208.755 −57.398 

1200 941.910 1538.329 980.881 668.939 448.497 1277.902 −55.624 

1300 962.950 1614.576 1026.722 764.210 449.831 1346.971 −54.121 

1400 980.884 1686.612 1071.308 861.425 451.534 1415.927 −52.828 

1500 996.261 1754.824 1114.623 960.302 453.527 1484.753 −51.703 

1600 1009.520 1819.555 1156.675 1060.607 455.674 1553.430 −50.713 

1700 1021.013 1881.109 1197.493 1162.147 457.902 1621.944 −49.835 

1800 1031.025 1939.759 1237.114 1264.760 460.133 1690.396 −49.053 

1900 1039.788 1995.743 1275.580 1368.310 462.337 1758.667 −48.348 

2000 1047.493 2049.278 1312.936 1472.683 464.459 1826.852 −47.712 

2100 1054.297 2100.553 1349.230 1577.779 466.418 1894.920 −47.133 

2200 1060.329 2149.741 1384.506 1683.516 468.213 1962.900 −46.604 

2300 1065.699 2196.995 1418.811 1789.823 469.842 2030.803 −46.120 

2400 1070.496 2242.454 1452.189 1896.637 471.228 2098.586 −45.674 

2500 1074.796 2286.243 1484.680 2003.905 472.386 2166.440 −45.264 

2600 1078.665 2328.474 1516.327 2111.582 473.279 2234.125 −44.883 

2700 1082.156 2369.249 1547.166 2219.626 473.911 2301.861 −44.531 

2800 1085.316 2408.663 1577.233 2328.002 474.255 2369.601 −44.205 

2900 1088.185 2446.799 1606.565 2436.679 474.280 2437.276 −43.899 

3000 1090.795 2483.735 1635.191 2545.630 474.035 2504.985 −43.615 

3100 1093.178 2519.541 1663.144 2654.831 473.436 2572.622 −43.347 

3200 1095.358 2554.283 1690.452 2764.259 472.528 2640.365 −43.099 

3300 1097.356 2588.020 1717.142 2873.896 471.293 2708.185 −42.866 

3400 1099.193 2620.807 1743.241 2983.725 469.700 2775.951 −42.646 

3500 1100.885 2652.695 1768.772 3093.730 467.755 2843.749 −42.440 

3600 1102.447 2683.730 1793.758 3203.898 465.483 2911.705 −42.247 

3700 1103.891 2713.956 1818.222 3314.216 462.848 2979.746 −42.066 

3800 1105.229 2743.412 1842.183 3424.673 459.825 3047.799 −41.894 

3900 1106.470 2772.137 1865.661 3535.258 456.457 3115.877 −41.732 

4000 1107.625 2800.166 1888.675 3645.964 452.726 3184.200 −41.581 

4100 1108.700 2827.529 1911.241 3756.781 448.595 3252.540 −41.437 

4200 1109.702 2854.258 1933.377 3867.701 444.094 3320.975 −41.302 

4300 1110.639 2880.381 1955.098 3978.719 439.208 3389.424 −41.172 

4400 1111.515 2905.924 1976.418 4089.827 433.946 3458.090 −41.052 

4500 1112.335 2930.913 1997.353 4201.020 428.325 3526.941 −40.939 

4600 1113.105 2955.369 2017.914 4312.292 422.287 3595.933 −40.832 

4700 1113.828 2979.316 2038.116 4423.639 415.850 3664.934 −40.730 

4800 1114.508 3002.773 2057.969 4535.057 409.063 3734.193 −40.635 

4900 1115.148 3025.760 2077.486 4646.540 401.846 3803.448 −40.544 

5000 1115.751 3048.295 2096.678 4758.085 394.302 3873.058 −40.461 

803
 
3.394. Benzo[a]naphtho[8,1,2-klm]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-73-6 

Point Group: C1 

Length: 15.38 Å 

Width: 11.43 Å 

Breadth: 5.196 Å 

L/B Ratio: 1.345 

Cartesian coordinates:

C -0.5000 -1.9721 0.1209 C 0.8502 2.9025 0.7131 H -3.8846 -3.8862 0.4874

C -0.5284 -3.3414 0.2128 C 2.0456 2.2316 0.4387 H -5.1004 -1.8004 0.3122

C -1.7512 -4.0421 0.3644 C 3.3150 2.9104 0.4493 H -6.3527 0.2065 -0.0857

C -2.9285 -3.3610 0.3817 C 4.4640 2.2446 0.1905 H -6.4394 2.6184 -0.6987

C -1.7274 0.1961 0.0825 C 4.4544 0.8309 -0.0860 H -4.3306 3.8695 -1.0813

C -1.7219 -1.2146 0.1598 C 5.6336 0.1273 -0.3493 H -2.1490 2.8010 -0.7330

C -2.9440 -1.9356 0.2482 C 5.5931 -1.2393 -0.6006 H -1.2806 2.8020 0.8419

C -4.1574 -1.2519 0.1941 C 4.3875 -1.9296 -0.5850 H 0.8749 3.9625 0.9910

C -2.9594 0.8538 -0.1581 C 3.2207 0.1410 -0.0850 H 3.3211 3.9839 0.6700

C -4.1761 0.1212 -0.0539 C 3.1923 -1.2511 -0.3236 H 5.4300 2.7624 0.1891

C -5.4337 0.7878 -0.2242 C 1.9336 -1.9362 -0.2587 H 6.5920 0.6588 -0.3560

C -5.4832 2.1033 -0.5621 C 0.7670 -1.2651 -0.0350 H 6.5231 -1.7788 -0.8093

C -4.2743 2.8240 -0.7603 C 0.7583 0.1705 0.1154 H 4.3685 -3.0085 -0.7756

C -3.0686 2.2243 -0.5633 C 1.9994 0.8493 0.1575 H 1.9226 -3.0333 -0.3631

C -0.4461 0.8880 0.2581 H 0.4144 -3.9076 0.1583

C -0.3619 2.2393 0.6247 H -1.7276 -5.1326 0.4587

804
 
Table 3.394: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[8,1,2­

klm]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.625 516.573 516.573 ∞

100 113.708 354.653 822.587 −46.793 543.254 591.226 −308.819 

200 234.413 468.604 616.924 −29.664 529.051 644.882 −168.422 

250 303.444 528.283 593.193 −16.228 522.440 674.604 −140.948 

298.15 370.393 587.471 587.471 0.000 516.573 704.458 −123.416 

300 372.931 589.770 587.478 0.688 516.357 705.622 −122.857 

350 439.605 652.317 592.266 21.018 510.965 737.605 −110.079 

400 501.393 715.113 603.698 44.566 506.297 770.299 −100.589 

450 557.352 777.458 619.548 71.060 502.263 803.547 −93.271 

500 607.358 838.821 638.417 100.202 498.769 837.237 −87.464 

600 691.141 957.266 681.776 165.294 493.090 905.493 −78.829 

700 757.260 1068.968 729.194 237.842 488.943 974.582 −72.723 

800 810.138 1173.664 778.281 316.306 486.154 1044.153 −68.175 

900 853.095 1271.649 827.716 399.540 484.545 1113.995 −64.653 

1000 888.475 1363.421 876.748 486.673 483.957 1183.974 −61.843 

1100 917.938 1449.525 924.945 577.038 484.189 1253.981 −59.545 

1200 942.694 1530.488 972.068 670.104 485.102 1323.916 −57.627 

1300 963.654 1606.794 1017.987 765.450 486.510 1393.766 −56.001 

1400 981.517 1678.880 1062.643 862.732 488.279 1463.497 −54.603 

1500 996.834 1747.133 1106.021 961.669 490.332 1533.094 −53.386 

1600 1010.039 1811.899 1148.131 1062.029 492.534 1602.538 −52.316 

1700 1021.486 1873.484 1189.003 1163.618 494.812 1671.817 −51.368 

1800 1031.457 1932.159 1228.672 1266.277 497.088 1741.030 −50.522 

1900 1040.184 1988.166 1267.183 1369.868 499.334 1810.059 −49.761 

2000 1047.857 2041.720 1304.581 1474.278 501.494 1879.002 −49.073 

2100 1054.632 2093.012 1340.912 1579.410 503.487 1947.824 −48.448 

2200 1060.639 2142.215 1376.225 1685.179 505.314 2016.558 −47.878 

2300 1065.986 2189.483 1410.563 1791.516 506.973 2085.213 −47.356 

2400 1070.762 2234.953 1443.971 1898.357 508.387 2153.746 −46.874 

2500 1075.044 2278.752 1476.492 2005.651 509.571 2222.350 −46.432 

2600 1078.896 2320.993 1508.165 2113.352 510.487 2290.783 −46.021 

2700 1082.373 2361.777 1539.030 2221.418 511.142 2359.267 −45.642 

2800 1085.519 2401.198 1569.121 2329.815 511.507 2427.753 −45.289 

2900 1088.375 2439.341 1598.475 2438.512 511.552 2496.175 −44.960 

3000 1090.974 2476.283 1627.123 2547.482 511.325 2564.630 −44.653 

3100 1093.346 2512.095 1655.095 2656.700 510.743 2633.011 −44.365 

3200 1095.516 2546.842 1682.422 2766.144 509.852 2701.498 −44.097 

3300 1097.506 2580.584 1709.131 2875.797 508.632 2770.062 −43.846 

3400 1099.335 2613.375 1735.246 2985.640 507.053 2838.571 −43.608 

3500 1101.020 2645.267 1760.793 3095.659 505.122 2907.112 −43.385 

3600 1102.574 2676.306 1785.795 3205.840 502.863 2975.811 −43.177 

3700 1104.012 2706.535 1810.273 3316.170 500.241 3044.594 −42.981 

3800 1105.344 2735.995 1834.248 3426.639 497.230 3113.389 −42.796 

3900 1106.580 2764.723 1857.740 3537.236 493.873 3182.209 −42.620 

4000 1107.729 2792.754 1880.766 3647.952 490.153 3251.273 −42.456 

4100 1108.799 2820.120 1903.345 3758.779 486.032 3320.354 −42.301 

4200 1109.797 2846.851 1925.492 3869.709 481.540 3389.530 −42.154 

4300 1110.730 2872.977 1947.224 3980.736 476.663 3458.719 −42.014 

4400 1111.602 2898.522 1968.555 4091.853 471.410 3528.126 −41.883 

4500 1112.419 2923.512 1989.500 4203.055 465.798 3597.717 −41.760 

4600 1113.185 2947.970 2010.071 4314.335 459.768 3667.449 −41.644 

4700 1113.905 2971.918 2030.282 4425.690 453.339 3737.190 −41.533 

4800 1114.582 2995.377 2050.145 4537.115 446.560 3807.189 −41.430 

4900 1115.219 3018.366 2069.671 4648.605 439.350 3877.183 −41.330 

5000 1115.819 3040.902 2088.871 4760.157 431.812 3947.532 −41.239 

805
 
3.395. Dibenzo[de,mn]naphtho[2,1,8-qra]naphthacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-68-9 

Point Group: C1 

Length: 15.41 Å 

Width: 11.45 Å 

Breadth: 5.250 Å 

L/B Ratio: 1.346 

Cartesian coordinates:

C -2.8104 -2.0686 0.2089 C 4.5444 2.3057 0.5229 H 3.3982 3.9212 1.3391

C -4.0460 -1.4268 0.1407 C 4.5154 0.9678 0.0470 H 6.6523 0.8569 -0.3231

C -4.1142 -0.0393 -0.0322 C 4.4626 -1.7302 -0.7134 H 6.5912 -1.5219 -1.0403

C -2.9188 0.7203 -0.1291 C 5.6728 -1.0122 -0.7307 H 4.4608 -2.7932 -0.9792

C -1.6613 0.0852 -0.0447 C 5.7066 0.3034 -0.3424 H 2.0765 -2.9261 -0.3283

C -1.6110 -1.3103 0.1098 C -3.0165 2.1378 -0.3103 H -1.8621 3.9631 -0.6333

C -0.3515 -1.9902 0.1561 C -1.7856 2.8884 -0.4302 H 0.3264 2.8933 -0.4155

C 0.8708 -1.2018 0.0256 C -0.5870 2.2906 -0.3093 H -6.2894 0.0337 -0.0306

C 0.7894 0.2555 0.1020 C -5.3735 0.6304 -0.1093 H -6.3977 2.4967 -0.3340

C -0.4321 0.8671 -0.0688 C -5.4319 1.9836 -0.2768 H -4.3194 3.8333 -0.5206

C 2.0481 -1.8284 -0.2300 C -4.2455 2.7489 -0.3812 H -4.9710 -2.0114 0.2187

C 3.2872 -1.1020 -0.3489 C -2.7261 -3.4888 0.3725 H 0.6535 -3.8746 0.3233

C 3.2846 0.2811 -0.0123 C -1.5143 -4.1072 0.4184 H -1.4430 -5.1928 0.5421

C 2.0621 0.9560 0.3039 C -0.3167 -3.3551 0.3046 H -3.6565 -4.0618 0.4560

C 2.1486 2.2330 0.8240 H 5.5029 2.8342 0.5728

C 3.3848 2.9040 0.9334 H 1.2424 2.7636 1.1473

806
 
Table 3.395: Table of thermodynamic 

Dibenzo[de,mn]naphtho[2,1,8-qra]naphthacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

113.816 

235.154 

304.401 

S ◦

0.0 

355.445 

469.663 

529.532 

− G◦−H◦(298 K) 

T

∞

824.717 

618.441 

594.637 

H◦(T) − H◦(Tr) 

−53.772 

−46.927 

−29.756 

−16.276 

Δf H◦

571.433 

597.980 

583.820 

577.251 

Δf G◦

571.433 

645.873 

699.438 

729.103 

log Kf

∞

−337.363 

−182.671 

−152.335 

298.15 371.446 588.898 588.898 0.000 571.433 758.893 −132.952 

300 

350 

400 

450 

500 

373.985 

440.677 

502.436 

558.344 

608.288 

591.204 

653.915 

716.853 

779.318 

840.782 

588.905 

593.706 

605.167 

621.054 

639.964 

0.690 

21.073 

44.674 

71.219 

100.409 

571.219 

565.881 

561.266 

557.282 

553.836 

760.054 

791.961 

824.572 

857.729 

891.323 

−132.334 

−118.191 

−107.676 

−99.561 

−93.114 

600 

700 

800 

900 

1000 

691.939 

757.937 

810.710 

853.581 

888.890 

959.386 

1071.201 

1175.980 

1274.028 

1365.847 

683.406 

730.902 

780.060 

829.559 

878.646 

165.588 

238.209 

316.736 

400.022 

487.201 

548.243 

544.170 

541.443 

539.887 

539.344 

959.376 

1028.246 

1097.590 

1167.196 

1236.935 

−83.519 

−76.727 

−71.664 

−67.741 

−64.610 

1100 

1200 

1300 

1400 

1500 

918.294 

943.003 

963.924 

981.755 

997.044 

1451.988 

1532.980 

1609.309 

1681.414 

1749.682 

926.894 

974.060 

1020.018 

1064.710 

1108.119 

577.604 

670.704 

766.078 

863.386 

962.345 

539.615 

540.561 

541.998 

543.793 

545.868 

1306.698 

1376.385 

1445.985 

1515.463 

1584.807 

−62.049 

−59.911 

−58.099 

−56.541 

−55.187 

1600 

1700 

1800 

1900 

2000 

1010.226 

1021.653 

1031.607 

1040.320 

1047.981 

1814.461 

1876.057 

1934.741 

1990.756 

2044.316 

1150.258 

1191.156 

1230.849 

1269.381 

1306.799 

1062.724 

1164.331 

1267.006 

1370.612 

1475.035 

548.089 

550.385 

552.677 

554.937 

557.110 

1653.995 

1723.016 

1791.972 

1860.743 

1929.426 

−53.996 

−52.941 

−52.001 

−51.154 

−50.390 

2100 

2200 

2300 

2400 

2500 

1054.745 

1060.742 

1066.080 

1070.850 

1075.125 

2095.614 

2144.822 

2192.094 

2237.569 

2281.371 

1343.148 

1378.477 

1412.831 

1446.254 

1478.788 

1580.178 

1685.958 

1792.304 

1899.155 

2006.458 

559.115 

560.953 

562.622 

564.045 

565.237 

1997.989 

2066.462 

2134.856 

2203.128 

2271.470 

−49.696 

−49.063 

−48.483 

−47.949 

−47.459 

2600 

2700 

2800 

2900 

3000 

1078.971 

1082.442 

1085.584 

1088.435 

1091.031 

2323.614 

2364.401 

2403.825 

2441.970 

2478.914 

1510.474 

1541.350 

1571.452 

1600.816 

1629.473 

2114.166 

2222.240 

2330.644 

2439.347 

2548.322 

566.161 

566.823 

567.195 

567.246 

567.025 

2339.641 

2407.863 

2476.086 

2544.245 

2612.437 

−47.003 

−46.582 

−46.191 

−45.826 

−45.486 

3100 

3200 

3300 

3400 

3500 

1093.399 

1095.566 

1097.553 

1099.380 

1101.062 

2514.728 

2549.477 

2583.220 

2616.013 

2647.906 

1657.455 

1684.791 

1711.507 

1737.630 

1763.185 

2657.545 

2766.995 

2876.653 

2986.501 

3096.524 

566.449 

565.562 

564.348 

562.774 

560.847 

2680.555 

2748.779 

2817.080 

2885.325 

2953.602 

−45.166 

−44.868 

−44.590 

−44.327 

−44.079 

3600 

3700 

3800 

3900 

4000 

1102.614 

1104.050 

1105.379 

1106.614 

1107.761 

2678.946 

2709.176 

2738.637 

2767.366 

2795.397 

1788.193 

1812.678 

1836.659 

1860.157 

1883.189 

3206.709 

3317.043 

3427.515 

3538.115 

3648.835 

558.592 

555.974 

552.966 

549.613 

545.896 

3022.037 

3090.556 

3159.087 

3227.642 

3296.442 

−43.848 

−43.630 

−43.424 

−43.229 

−43.046 

4100 

4200 

4300 

4400 

4500 

1108.830 

1109.827 

1110.758 

1111.629 

1112.444 

2822.764 

2849.496 

2875.622 

2901.168 

2926.159 

1905.773 

1927.925 

1949.662 

1970.998 

1991.947 

3759.665 

3870.598 

3981.628 

4092.748 

4203.952 

541.778 

537.290 

532.415 

527.165 

521.555 

3365.259 

3434.171 

3503.095 

3572.237 

3641.564 

−42.873 

−42.709 

−42.553 

−42.407 

−42.269 

4600 

4700 

4800 

4900 

5000 

1113.210 

1113.928 

1114.604 

1115.241 

1115.840 

2950.618 

2974.566 

2998.025 

3021.014 

3043.551 

2012.523 

2032.738 

2052.605 

2072.134 

2091.338 

4315.235 

4426.592 

4538.019 

4649.512 

4761.066 

515.528 

509.102 

502.325 

495.117 

487.581 

3711.031 

3780.507 

3850.241 

3919.970 

3990.055 

−42.139 

−42.015 

−41.898 

−41.787 

−41.683 

807
 
3.396. Tribenzo[a,cd,lm]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 92411-20-6 

Point Group: C1 

Length: 15.80 Å 

Width: 11.60 Å 

Breadth: 5.058 Å 

L/B Ratio: 1.362 

Cartesian coordinates:

C -0.5118 -0.6199 -0.0354 C -2.8450 2.3399 0.0978 H -0.1059 -3.2171 -0.8291

C -0.0837 1.8011 -0.1935 C 0.8681 -0.8364 0.1410 H -1.7856 -5.0002 -0.9977

C -0.9825 0.7213 -0.0764 C 2.7579 -2.3217 0.6302 H -4.1716 -4.5412 -0.4400

C -1.9078 3.4100 -0.0965 C 1.4281 -2.1113 0.5244 H -4.8708 -2.2235 0.1445

C -0.5905 3.1457 -0.2456 C 1.7779 0.2478 -0.0098 H -5.3820 -0.5678 0.5737

C -2.8711 -1.4131 0.0169 C 1.3081 1.5553 -0.2335 H -6.1531 1.7914 0.7150

C -1.5029 -1.6874 -0.1776 C 2.2537 2.6152 -0.4594 H -4.5445 3.6553 0.3610

C -1.1517 -2.9874 -0.5831 C 3.5876 2.3906 -0.4399 H 3.1514 -3.2985 0.9346

C -2.0918 -3.9967 -0.6843 C 3.6981 -1.2672 0.3596 H 0.7352 -2.9327 0.7541

C -3.4299 -3.7379 -0.3884 C 3.1947 0.0192 0.0594 H 1.8535 3.6226 -0.6502

C -3.8126 -2.4530 -0.0551 C 4.1030 1.0776 -0.1676 H 4.3012 3.2020 -0.6232

C -2.3880 1.0057 0.0612 C 5.4816 0.8344 -0.1176 H 6.1820 1.6568 -0.3022

C -3.3243 -0.0439 0.2048 C 5.9585 -0.4369 0.1650 H 7.0380 -0.6181 0.2005

C -4.6620 0.2555 0.4501 C 5.0757 -1.4846 0.4086 H 5.4598 -2.4842 0.6411

C -5.0971 1.5783 0.5191 H -2.2863 4.4383 -0.1169

C -4.2027 2.6146 0.3283 H 0.1355 3.9592 -0.3970

808
 
Table 3.396: Table of 

Tribenzo[a,cd,lm]perylene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

113.657 

233.639 

302.374 

S ◦

0.0 

354.765 

468.452 

527.924 

− G◦−H◦(298 K) 

T

∞

821.246 

616.257 

592.609 

H◦(T) − H◦(Tr) 

−53.495 

−46.648 

−29.561 

−16.171 

Δf H◦

489.763 

516.589 

502.344 

495.686 

Δf G◦

489.763 

564.550 

618.205 

647.940 

log Kf

∞

−294.885 

−161.455 

−135.377 

298.15 369.131 586.906 586.906 0.000 489.763 677.816 −118.748 

300 

350 

400 

450 

500 

371.664 

438.242 

500.011 

555.999 

606.060 

589.198 

651.541 

714.153 

776.337 

837.559 

586.914 

591.685 

603.081 

618.884 

637.700 

0.685 

20.949 

44.429 

70.854 

99.929 

489.544 

484.087 

479.350 

475.247 

471.687 

678.981 

710.998 

743.736 

777.035 

810.785 

−118.219 

−106.109 

−97.120 

−90.194 

−84.700 

600 

700 

800 

900 

1000 

689.976 

756.222 

809.207 

852.255 

887.712 

955.780 

1067.311 

1171.876 

1269.757 

1361.445 

680.948 

728.260 

777.248 

826.593 

875.544 

164.899 

237.336 

315.702 

398.847 

485.901 

465.884 

461.627 

458.740 

457.042 

456.374 

879.180 

948.426 

1018.170 

1088.195 

1158.368 

−76.538 

−70.771 

−66.478 

−63.156 

−60.506 

1100 

1200 

1300 

1400 

1500 

917.242 

942.059 

963.072 

980.984 

996.344 

1447.479 

1528.384 

1604.642 

1676.686 

1744.904 

923.668 

970.724 

1016.582 

1061.183 

1104.511 

576.193 

669.193 

764.478 

861.704 

960.590 

456.534 

457.380 

458.727 

460.441 

462.443 

1228.576 

1298.719 

1368.782 

1438.730 

1508.549 

−58.339 

−56.531 

−54.997 

−53.679 

−52.531 

1600 

1700 

1800 

1900 

2000 

1009.589 

1021.071 

1031.074 

1039.830 

1047.528 

1809.640 

1871.198 

1929.851 

1985.838 

2039.374 

1146.576 

1187.405 

1227.036 

1265.510 

1302.875 

1060.902 

1162.449 

1265.067 

1368.622 

1472.998 

464.597 

466.832 

469.068 

471.277 

473.403 

1578.217 

1647.723 

1717.166 

1786.427 

1855.603 

−51.522 

−50.627 

−49.830 

−49.111 

−48.462 

2100 

2200 

2300 

2400 

2500 

1054.327 

1060.355 

1065.721 

1070.516 

1074.814 

2090.651 

2139.840 

2187.095 

2232.555 

2276.345 

1339.176 

1374.459 

1408.771 

1442.154 

1474.651 

1578.098 

1683.838 

1790.147 

1896.963 

2004.233 

475.365 

477.163 

478.794 

480.182 

481.342 

1924.661 

1993.631 

2062.525 

2131.297 

2200.141 

−47.872 

−47.334 

−46.840 

−46.386 

−45.968 

2600 

2700 

2800 

2900 

3000 

1078.681 

1082.170 

1085.328 

1088.195 

1090.805 

2318.576 

2359.352 

2398.766 

2436.903 

2473.839 

1506.303 

1537.146 

1567.218 

1596.554 

1625.184 

2111.911 

2219.957 

2328.334 

2437.013 

2545.965 

482.237 

482.870 

483.215 

483.242 

482.998 

2268.816 

2337.542 

2406.271 

2474.936 

2543.635 

−45.580 

−45.222 

−44.889 

−44.577 

−44.288 

3100 

3200 

3300 

3400 

3500 

1093.187 

1095.366 

1097.364 

1099.200 

1100.891 

2509.646 

2544.388 

2578.125 

2610.912 

2642.800 

1653.141 

1680.452 

1707.145 

1733.247 

1758.781 

2655.166 

2764.595 

2874.233 

2984.063 

3094.069 

482.399 

481.493 

480.258 

478.666 

476.722 

2612.261 

2680.993 

2749.803 

2818.558 

2887.346 

−44.015 

−43.762 

−43.525 

−43.301 

−43.090 

3600 

3700 

3800 

3900 

4000 

1102.452 

1103.896 

1105.233 

1106.475 

1107.629 

2673.836 

2704.062 

2733.518 

2762.244 

2790.272 

1783.770 

1808.236 

1832.199 

1855.680 

1878.696 

3204.237 

3314.555 

3425.012 

3535.599 

3646.304 

474.450 

471.816 

468.794 

465.426 

461.696 

2956.292 

3025.321 

3094.364 

3163.431 

3232.744 

−42.894 

−42.709 

−42.534 

−42.369 

−42.214 

4100 

4200 

4300 

4400 

4500 

1108.703 

1109.706 

1110.642 

1111.518 

1112.338 

2817.636 

2844.365 

2870.488 

2896.031 

2921.019 

1901.264 

1923.402 

1945.125 

1966.447 

1987.383 

3757.122 

3868.043 

3979.061 

4090.169 

4201.362 

457.565 

453.064 

448.178 

442.916 

437.295 

3302.073 

3371.498 

3440.936 

3510.592 

3580.432 

−42.068 

−41.930 

−41.798 

−41.675 

−41.560 

4600 

4700 

4800 

4900 

5000 

1113.108 

1113.831 

1114.510 

1115.150 

1115.753 

2945.476 

2969.422 

2992.879 

3015.866 

3038.402 

2007.946 

2028.149 

2048.005 

2067.523 

2086.716 

4312.635 

4423.982 

4535.400 

4646.883 

4758.428 

431.258 

424.821 

418.035 

410.818 

403.274 

3650.413 

3720.403 

3790.652 

3860.896 

3931.495 

−41.451 

−41.347 

−41.250 

−41.157 

−41.071 

809
 
3.397. Phenanthro[1,2,3,4-ghi]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-58-7 

Point Group: C1 

Length: 15.86 Å 

Width: 11.65 Å 

Breadth: 5.005 Å 

L/B Ratio: 1.361 

Cartesian coordinates:

C -2.8944 -1.2242 0.0641 C -0.8879 0.8210 -0.0574 H -1.8691 -4.9702 -0.3227

C -3.8481 -2.2302 0.1073 C 0.0835 1.8153 -0.1705 H 0.4658 -4.2971 -0.6508

C -3.4819 -3.5758 -0.0241 C -0.3253 3.1876 -0.1723 H 2.2064 -2.5701 -0.6174

C -2.1619 -3.9205 -0.2075 C -1.6294 3.5370 -0.0276 H -4.2733 3.9503 0.3043

C -0.5020 -0.5563 -0.1087 C 1.4715 1.4487 -0.2369 H -6.0113 2.1829 0.5127

C -1.5243 -1.5643 -0.0983 C 1.8676 0.1102 -0.1053 H -5.3756 -0.2207 0.3987

C -1.1695 -2.9189 -0.2481 C 3.7770 2.1823 -0.4545 H 0.4485 3.9615 -0.2856

C 0.2034 -3.2501 -0.4592 C 2.4533 2.4698 -0.4468 H -1.9315 4.5906 -0.0155

C 1.1611 -2.2878 -0.4311 C 4.2201 0.8639 -0.1268 H 4.5245 2.9549 -0.6680

C 0.8510 -0.9108 -0.1879 C 3.2774 -0.1593 0.1056 H 2.1054 3.4987 -0.6235

C -3.2765 0.1791 0.1654 C 3.7715 -1.3838 0.6187 H 3.0656 -2.1771 0.8996

C -3.9969 2.8904 0.2705 C 5.1169 -1.6034 0.7911 H 5.4713 -2.5592 1.1912

C -4.9585 1.9112 0.3829 C 6.0500 -0.6047 0.4636 H 7.1203 -0.8024 0.5802

C -4.6010 0.5581 0.3245 C 5.6050 0.6162 0.0218 H 6.3156 1.4184 -0.2087

C -2.6412 2.5357 0.1100 H -4.9064 -1.9584 0.2434

C -2.2709 1.1767 0.0743 H -4.2557 -4.3495 0.0156

810
 
Table 3.397: Table of thermodynamic data as a function of temperature for Phenanthro[1,2,3,4­

ghi]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.567 483.407 483.407 ∞

100 114.262 357.413 823.683 −46.627 510.254 557.951 −291.437 

200 233.438 471.250 618.865 −29.523 496.026 611.328 −159.659 

250 301.967 530.653 595.248 −16.149 489.353 640.924 −133.911 

298.15 368.627 589.554 589.554 0.000 483.407 670.671 −117.496 

300 371.157 591.842 589.561 0.684 483.188 671.831 −116.974 

350 437.698 654.104 594.326 20.922 477.703 703.718 −105.022 

400 499.462 716.643 605.708 44.374 472.939 736.329 −96.153 

450 555.464 778.763 621.492 70.772 468.809 769.506 −89.320 

500 605.547 839.930 640.287 99.821 465.223 803.136 −83.901 

600 689.516 958.062 683.492 164.742 459.371 871.298 −75.852 

700 755.813 1069.526 730.761 237.136 455.071 940.320 −70.166 

800 808.843 1174.040 779.710 315.464 452.145 1009.845 −65.935 

900 851.930 1271.880 829.020 398.574 450.414 1079.656 −62.660 

1000 887.420 1363.535 877.938 485.597 449.715 1149.618 −60.049 

1100 916.980 1449.543 926.033 575.861 449.846 1219.618 −57.914 

1200 941.821 1530.427 973.063 668.836 450.668 1289.556 −56.132 

1300 962.857 1606.666 1018.898 764.099 451.992 1359.415 −54.621 

1400 980.788 1678.695 1063.478 861.304 453.686 1429.162 −53.322 

1500 996.165 1746.900 1106.786 960.171 455.669 1498.781 −52.191 

1600 1009.426 1811.625 1148.833 1060.467 457.806 1568.250 −51.197 

1700 1020.921 1873.174 1189.646 1161.998 460.025 1637.558 −50.315 

1800 1030.936 1931.818 1229.261 1264.602 462.247 1706.803 −49.529 

1900 1039.703 1987.798 1267.722 1368.143 464.443 1775.869 −48.821 

2000 1047.412 2041.328 1305.074 1472.507 466.557 1844.849 −48.182 

2100 1054.219 2092.599 1341.363 1577.596 468.507 1913.712 −47.600 

2200 1060.255 2141.784 1376.636 1683.325 470.295 1982.487 −47.069 

2300 1065.628 2189.035 1410.937 1789.625 471.916 2051.186 −46.583 

2400 1070.429 2234.491 1444.311 1896.432 473.295 2119.765 −46.135 

2500 1074.733 2278.277 1476.799 2003.694 474.447 2188.416 −45.723 

2600 1078.605 2320.505 1508.442 2111.364 475.333 2256.897 −45.341 

2700 1082.099 2361.279 1539.278 2219.402 475.960 2325.431 −44.987 

2800 1085.262 2400.690 1569.343 2327.773 476.298 2393.967 −44.659 

2900 1088.133 2438.824 1598.671 2436.445 476.318 2462.440 −44.352 

3000 1090.746 2475.758 1627.295 2545.391 476.068 2530.947 −44.067 

3100 1093.131 2511.563 1655.245 2654.587 475.464 2599.381 −43.798 

3200 1095.313 2546.304 1682.551 2764.010 474.552 2667.922 −43.548 

3300 1097.314 2580.039 1709.239 2873.643 473.312 2736.540 −43.315 

3400 1099.153 2612.825 1735.335 2983.468 471.715 2805.104 −43.094 

3500 1100.847 2644.712 1760.863 3093.469 469.766 2873.700 −42.887 

3600 1102.410 2675.746 1785.848 3203.633 467.490 2942.455 −42.693 

3700 1103.856 2705.971 1810.309 3313.947 464.852 3011.294 −42.511 

3800 1105.195 2735.427 1834.269 3424.400 461.826 3080.145 −42.339 

3900 1106.438 2764.151 1857.745 3534.983 458.454 3149.022 −42.176 

4000 1107.594 2792.178 1880.757 3645.685 454.720 3218.144 −42.024 

4100 1108.670 2819.541 1903.322 3756.499 450.586 3287.282 −41.880 

4200 1109.674 2846.269 1925.456 3867.417 446.082 3356.517 −41.744 

4300 1110.611 2872.392 1947.175 3978.431 441.193 3425.764 −41.614 

4400 1111.489 2897.934 1968.494 4089.537 435.928 3495.230 −41.493 

4500 1112.310 2922.922 1989.427 4200.727 430.305 3564.880 −41.379 

4600 1113.081 2947.378 2009.987 4311.997 424.265 3634.671 −41.272 

4700 1113.805 2971.324 2030.187 4423.342 417.825 3704.471 −41.170 

4800 1114.486 2994.780 2050.039 4534.757 411.036 3774.529 −41.074 

4900 1115.127 3017.767 2069.555 4646.238 403.817 3844.583 −40.983 

5000 1115.731 3040.302 2088.745 4757.781 396.270 3914.993 −40.899 

811
 
3.398. Benzo[pqr]naphtho[1,2-b]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-57-6 

Point Group: C1 

Length: 15.88 Å 

Width: 11.65 Å 

Breadth: 5.032 Å 

L/B Ratio: 1.363 

Cartesian coordinates:

C 5.9669 1.3705 0.4798 C -2.0673 -3.1523 0.1342 H 2.7583 2.4421 0.8497

C 5.7355 0.0856 0.0636 C -0.4883 0.2387 -0.1116 H 5.0650 3.2186 1.1589

C 3.5894 1.7700 0.5962 C -0.6517 -1.1886 -0.0335 H 5.0598 -2.4142 -0.5813

C 4.8761 2.2101 0.7761 C -1.9371 -1.7664 0.1040 H 2.7597 -3.3431 -0.5570

C 3.3080 0.4660 0.1114 C -3.1116 -0.9080 0.1872 H -0.1475 4.0645 -0.7600

C 4.4101 -0.3931 -0.0893 C -4.3850 -1.4322 0.3787 H 1.8543 2.6508 -0.6793

C 4.1945 -1.7682 -0.3937 C -5.5022 -0.5949 0.4268 H 1.1895 -4.0639 -0.2393

C 2.9317 -2.2677 -0.3986 C -5.3604 0.7701 0.2734 H -1.0659 -5.0592 0.0240

C 1.9695 -0.0370 -0.1032 C -1.5239 2.4478 -0.3218 H -3.0693 -3.5930 0.2524

C 1.7995 -1.4178 -0.2185 C -1.6475 1.0641 -0.1304 H -4.5040 -2.5214 0.4860

C 0.7911 0.8105 -0.2101 C -2.9522 0.4915 0.0462 H -6.4947 -1.0305 0.5824

C -0.2424 2.9940 -0.5437 C -4.0854 1.3301 0.0765 H -6.2378 1.4261 0.3030

C 0.8720 2.1960 -0.4905 C -3.9207 2.7456 -0.1011 H -4.8150 3.3788 -0.0741

C 0.4804 -2.0178 -0.1448 C -2.6919 3.2807 -0.3019 H -2.5617 4.3593 -0.4465

C 0.3089 -3.4126 -0.1354 H 6.9879 1.7462 0.6008

C -0.9473 -3.9708 0.0087 H 6.5707 -0.5937 -0.1428

812
 
Table 3.398: Table of thermodynamic data as a function of temperature for Benzo[pqr]naphtho[1,2­

b]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.444 476.350 476.350 ∞

100 113.683 356.529 821.994 −46.546 503.278 551.062 −287.840 

200 233.044 470.013 617.474 −29.492 489.000 604.549 −157.889 

250 301.659 529.338 593.880 −16.135 482.309 634.209 −132.508 

298.15 368.380 588.190 588.190 0.000 476.350 664.021 −116.331 

300 370.912 590.477 588.197 0.684 476.130 665.183 −115.816 

350 437.499 652.704 592.960 20.911 470.635 697.139 −104.040 

400 499.297 715.219 604.336 44.353 465.861 729.821 −95.303 

450 555.325 777.321 620.113 70.744 461.724 763.070 −88.573 

500 605.429 838.475 638.901 99.787 458.131 796.772 −83.236 

600 689.427 956.588 682.092 164.697 452.269 865.080 −75.310 

700 755.744 1068.040 729.350 237.083 447.962 934.250 −69.713 

800 808.788 1172.545 778.289 315.405 445.029 1003.924 −65.548 

900 851.885 1270.379 827.590 398.510 443.293 1073.885 −62.325 

1000 887.382 1362.030 876.501 485.529 442.589 1143.997 −59.755 

1100 916.948 1448.035 924.590 575.790 442.718 1214.149 −57.654 

1200 941.794 1528.916 971.614 668.762 443.536 1284.237 −55.900 

1300 962.833 1605.153 1017.444 764.022 444.858 1354.248 −54.413 

1400 980.768 1677.180 1062.020 861.225 446.549 1424.146 −53.134 

1500 996.147 1745.384 1105.324 960.090 448.530 1493.916 −52.022 

1600 1009.409 1810.108 1147.368 1060.384 450.666 1563.537 −51.043 

1700 1020.907 1871.656 1188.178 1161.913 452.884 1632.996 −50.175 

1800 1030.923 1930.299 1227.790 1264.516 455.104 1702.394 −49.401 

1900 1039.691 1986.279 1266.249 1368.056 457.299 1771.611 −48.704 

2000 1047.401 2039.808 1303.598 1472.419 459.411 1840.743 −48.074 

2100 1054.209 2091.079 1339.885 1577.507 461.361 1909.758 −47.502 

2200 1060.246 2140.263 1375.156 1683.235 463.147 1978.686 −46.979 

2300 1065.620 2187.514 1409.455 1789.534 464.768 2047.537 −46.500 

2400 1070.421 2232.969 1442.828 1896.340 466.146 2116.268 −46.058 

2500 1074.726 2276.755 1475.314 2003.601 467.298 2185.071 −45.654 

2600 1078.598 2318.983 1506.956 2111.271 468.183 2253.704 −45.277 

2700 1082.093 2359.756 1537.790 2219.308 468.809 2322.390 −44.928 

2800 1085.256 2399.168 1567.854 2327.678 469.147 2391.079 −44.605 

2900 1088.127 2437.302 1597.181 2436.350 469.166 2459.704 −44.303 

3000 1090.741 2474.236 1625.804 2545.295 468.916 2528.363 −44.022 

3100 1093.126 2510.040 1653.753 2654.491 468.311 2596.950 −43.757 

3200 1095.309 2544.781 1681.057 2763.914 467.398 2665.643 −43.511 

3300 1097.310 2578.516 1707.745 2873.546 466.158 2734.413 −43.281 

3400 1099.149 2611.302 1733.840 2983.370 464.561 2803.129 −43.064 

3500 1100.843 2643.188 1759.368 3093.371 462.611 2871.878 −42.860 

3600 1102.407 2674.222 1784.351 3203.535 460.335 2940.785 −42.669 

3700 1103.852 2704.447 1808.812 3313.849 457.697 3009.776 −42.490 

3800 1105.192 2733.903 1832.771 3424.302 454.670 3078.780 −42.320 

3900 1106.435 2762.627 1856.246 3534.884 451.298 3147.809 −42.159 

4000 1107.591 2790.654 1879.258 3645.586 447.564 3217.084 −42.010 

4100 1108.667 2818.017 1901.822 3756.399 443.430 3286.375 −41.868 

4200 1109.671 2844.745 1923.955 3867.317 438.925 3355.761 −41.734 

4300 1110.609 2870.867 1945.674 3978.331 434.036 3425.161 −41.607 

4400 1111.486 2896.410 1966.992 4089.437 428.771 3494.779 −41.487 

4500 1112.308 2921.397 1987.925 4200.627 423.147 3564.581 −41.376 

4600 1113.079 2945.853 2008.484 4311.897 417.107 3634.525 −41.270 

4700 1113.803 2969.799 2028.684 4423.241 410.667 3704.478 −41.170 

4800 1114.484 2993.256 2048.536 4534.656 403.878 3774.688 −41.076 

4900 1115.125 3016.242 2068.051 4646.136 396.659 3844.895 −40.986 

5000 1115.729 3038.777 2087.241 4757.679 389.112 3915.457 −40.904 

813
 
3.399. Benzo[lm]naphtho[1,8-ab]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 97938-05-1 

Point Group: C1 

Length: 15.82 Å 

Width: 11.59 Å 

Breadth: 5.091 Å 

L/B Ratio: 1.366 

Cartesian coordinates:

C -2.2535 -3.0406 0.0744 C 4.3278 -0.5341 -0.1027 H 0.9613 -4.1073 -0.2861

C -1.1716 -3.9237 -0.0739 C -0.7427 -1.1337 -0.0630 H 2.5617 3.6314 0.8018

C 0.1011 -3.4287 -0.1817 C -0.5183 0.2834 -0.0675 H 0.2584 2.8180 0.6164

C 0.3427 -2.0319 -0.1491 C -2.0572 -1.6732 0.0743 H 6.4832 -0.7168 -0.2009

C 0.7822 0.7533 0.1109 C -1.6880 1.1490 -0.2560 H 6.8895 1.6979 0.2125

C 2.3593 2.5865 0.5390 C -1.5942 2.4505 -0.7078 H 4.9840 3.2494 0.5606

C 1.0956 2.1297 0.4331 C -2.7265 3.2864 -0.7994 H 2.5988 -3.4653 -0.5127

C 3.4872 1.7143 0.3235 C -3.9621 2.8261 -0.4371 H 4.9274 -2.5964 -0.4746

C 5.6406 -0.0317 -0.0542 C -2.9946 0.6193 -0.0109 H -0.6200 2.8749 -0.9869

C 5.8653 1.3119 0.1771 C -4.1198 1.4710 -0.0434 H -2.5968 4.3150 -1.1521

C 4.7937 2.1871 0.3703 C -5.4021 0.9588 0.2853 H -4.8411 3.4798 -0.4647

C 3.2362 0.3419 0.0774 C -5.5592 -0.3697 0.5799 H -6.2596 1.6411 0.2934

C 1.8904 -0.1538 0.0123 C -4.4563 -1.2430 0.5216 H -6.5434 -0.7701 0.8440

C 1.6793 -1.5226 -0.1748 C -3.1945 -0.7707 0.2212 H -4.6023 -2.3201 0.6963

C 2.8014 -2.3951 -0.3545 H -3.2721 -3.4394 0.1997

C 4.0736 -1.9249 -0.3290 H -1.3556 -5.0028 -0.0926

814
 
Table 3.399: Table of thermodynamic data as a function of temperature for Benzo[lm]naphtho[1,8­

ab]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.480 512.273 512.273 ∞

100 113.372 354.289 820.941 −46.665 539.081 587.090 −306.658 

200 233.749 467.903 615.835 −29.586 524.828 640.799 −167.356 

250 302.643 527.418 592.165 −16.187 518.180 670.560 −140.103 

298.15 369.512 586.457 586.457 0.000 512.273 700.460 −122.715 

300 372.047 588.751 586.464 0.686 512.054 701.625 −122.161 

350 438.699 651.159 591.241 20.971 506.618 733.663 −109.491 

400 500.507 713.835 602.649 44.474 501.905 766.418 −100.082 

450 556.508 776.078 618.468 70.925 497.827 799.732 −92.829 

500 606.566 837.354 637.302 100.026 494.293 833.493 −87.073 

600 690.448 955.665 680.591 165.044 488.539 901.904 −78.516 

700 756.647 1067.265 727.942 237.527 484.327 971.158 −72.467 

800 809.585 1171.884 776.968 315.933 481.480 1040.904 −67.963 

900 852.591 1269.807 826.347 399.114 479.818 1110.926 −64.475 

1000 888.011 1361.528 875.329 486.199 479.182 1181.092 −61.693 

1100 917.509 1447.589 923.481 576.519 479.369 1251.291 −59.418 

1200 942.298 1528.517 970.563 669.544 480.241 1321.421 −57.519 

1300 963.287 1604.792 1016.444 764.852 481.611 1391.470 −55.909 

1400 981.178 1676.851 1061.067 862.099 483.345 1461.403 −54.524 

1500 996.519 1745.082 1104.414 961.003 485.365 1531.204 −53.320 

1600 1009.748 1809.829 1146.496 1061.332 487.537 1600.854 −52.261 

1700 1021.216 1871.397 1187.341 1162.894 489.786 1670.340 −51.322 

1800 1031.206 1930.057 1226.987 1265.526 492.037 1739.763 −50.486 

1900 1039.951 1986.051 1265.475 1369.094 494.258 1809.003 −49.732 

2000 1047.640 2039.593 1302.852 1473.481 496.396 1878.158 −49.051 

2100 1054.430 2090.875 1339.165 1578.592 498.368 1947.194 −48.433 

2200 1060.451 2140.069 1374.459 1684.342 500.176 2016.141 −47.868 

2300 1065.810 2187.328 1408.781 1790.660 501.816 2085.011 −47.351 

2400 1070.598 2232.792 1442.173 1897.485 503.213 2153.761 −46.874 

2500 1074.890 2276.584 1474.679 2004.763 504.381 2222.580 −46.437 

2600 1078.752 2318.819 1506.339 2112.448 505.283 2291.231 −46.030 

2700 1082.237 2359.598 1537.190 2220.501 505.923 2359.933 −45.655 

2800 1085.391 2399.014 1567.270 2328.885 506.275 2428.637 −45.306 

2900 1088.254 2437.153 1596.612 2437.569 506.308 2497.277 −44.980 

3000 1090.860 2474.091 1625.249 2546.527 506.069 2565.951 −44.676 

3100 1093.239 2509.899 1653.211 2655.734 505.476 2634.552 −44.391 

3200 1095.415 2544.643 1680.528 2765.168 504.574 2703.259 −44.125 

3300 1097.410 2578.382 1707.227 2874.811 503.345 2772.043 −43.877 

3400 1099.244 2611.170 1733.334 2984.645 501.757 2840.772 −43.642 

3500 1100.933 2643.059 1758.872 3094.655 499.817 2909.534 −43.422 

3600 1102.492 2674.096 1783.866 3204.827 497.549 2978.454 −43.215 

3700 1103.933 2704.323 1808.337 3315.149 494.920 3047.458 −43.022 

3800 1105.269 2733.781 1832.304 3425.610 491.900 3116.474 −42.838 

3900 1106.508 2762.507 1855.789 3536.200 488.536 3185.515 −42.664 

4000 1107.661 2790.536 1878.809 3646.909 484.809 3254.801 −42.502 

4100 1108.734 2817.900 1901.381 3757.729 480.682 3324.104 −42.349 

4200 1109.735 2844.630 1923.522 3868.653 476.184 3393.502 −42.204 

4300 1110.670 2870.754 1945.248 3979.674 471.300 3462.914 −42.065 

4400 1111.545 2896.298 1966.574 4090.785 466.042 3532.543 −41.936 

4500 1112.364 2921.287 1987.513 4201.981 460.424 3602.356 −41.814 

4600 1113.133 2945.744 2008.079 4313.256 454.389 3672.311 −41.700 

4700 1113.854 2969.691 2028.285 4424.606 447.954 3742.274 −41.590 

4800 1114.533 2993.148 2048.143 4536.026 441.170 3812.496 −41.488 

4900 1115.172 3016.136 2067.664 4647.511 433.956 3882.713 −41.389 

5000 1115.775 3038.672 2086.860 4759.059 426.413 3953.285 −41.299 

815
 
3.400. Benzo[rst]naphtho[2,1,8-fgh]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-64-5 

Point Group: Cs 

Length: 15.91 Å 

Width: 11.65 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.365 

Cartesian coordinates:

C 0.9701 0.2538 0.0000 C -3.5603 -1.6624 0.0000 H 5.5766 -1.3324 0.0000

C 1.5305 -1.0718 0.0000 C -2.7073 -0.5183 0.0000 H 3.7237 3.2983 0.0000

C 2.8892 -1.2379 0.0000 C -0.9757 1.7375 0.0000 H 3.3162 -2.2542 0.0000

C 3.7755 -0.1205 0.0000 C -2.4092 1.9306 0.0000 H -3.7089 -3.7975 0.0000

C 3.2515 1.1844 0.0000 C -3.2656 0.8155 0.0000 H -4.6484 -1.4962 0.0000

C 1.8221 1.3680 0.0000 C 1.1277 -3.5174 0.0000 H 2.2170 -3.6770 0.0000

C 5.1780 -0.3116 0.0000 C 0.2625 -4.6231 0.0000 H 0.6855 -5.6331 0.0000

C 6.0246 0.7699 0.0000 C -1.0987 -4.4386 0.0000 H -1.7802 -5.2967 0.0000

C 5.5030 2.0776 0.0000 C -4.6625 1.0230 0.0000 H -5.3255 0.1445 0.0000

C 4.1447 2.2812 0.0000 C -5.1882 2.2944 0.0000 H -6.2727 2.4444 0.0000

C -0.4439 0.4446 0.0000 C -4.3333 3.4074 0.0000 H -4.7578 4.4166 0.0000

C -1.3259 -0.6950 0.0000 C -2.9694 3.2269 0.0000 H -2.2909 4.0936 0.0000

C -0.7744 -2.0166 0.0000 C 1.2597 2.6710 0.0000 H -0.5275 3.8613 0.0000

C 0.6326 -2.2247 0.0000 C -0.0940 2.8495 0.0000 H 1.9448 3.5328 0.0000

C -1.6369 -3.1309 0.0000 H 6.1900 2.9301 0.0000

C -3.0485 -2.9228 0.0000 H 7.1098 0.6247 0.0000

816
 
Table 3.400: Table of thermodynamic data as a function of temperature for Benzo[rst]naphtho[2,1,8­

fgh]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −54.335 462.547 462.547 ∞

100 117.856 371.493 841.100 −46.961 489.060 535.348 −279.631 

200 234.955 487.158 635.184 −29.605 475.083 587.203 −153.359 

250 302.756 546.816 611.514 −16.174 468.466 615.997 −128.703 

298.15 368.935 605.812 605.812 0.000 462.547 644.963 −112.993 

300 371.450 608.102 605.819 0.685 462.327 646.093 −112.492 

350 437.670 670.383 610.587 20.929 456.849 677.166 −101.059 

400 499.233 732.904 621.970 44.374 452.078 708.964 −92.579 

450 555.115 794.989 637.752 70.757 447.933 741.328 −86.049 

500 605.130 856.116 656.542 99.787 444.328 774.148 −80.873 

600 689.052 974.166 699.728 164.663 438.432 840.696 −73.188 

700 755.356 1085.559 746.973 237.011 434.085 908.110 −67.763 

800 808.413 1190.013 795.896 315.294 431.115 976.035 −63.727 

900 851.532 1287.805 845.179 398.363 429.342 1044.252 −60.606 

1000 887.056 1379.420 894.072 485.348 428.605 1112.623 −58.116 

1100 916.647 1465.395 942.143 575.577 428.702 1181.037 −56.082 

1200 941.518 1546.250 989.150 668.520 429.491 1249.391 −54.383 

1300 962.580 1622.466 1034.964 763.754 430.786 1317.669 −52.944 

1400 980.535 1694.476 1079.524 860.933 432.454 1385.837 −51.705 

1500 995.934 1762.664 1122.814 959.776 434.412 1453.878 −50.627 

1600 1009.214 1827.375 1164.844 1060.049 436.528 1521.772 −49.680 

1700 1020.726 1888.911 1205.641 1161.560 438.726 1589.505 −48.839 

1800 1030.757 1947.545 1245.242 1264.145 440.930 1657.177 −48.089 

1900 1039.538 2003.515 1283.689 1367.669 443.108 1724.671 −47.414 

2000 1047.259 2057.037 1321.028 1472.017 445.206 1792.080 −46.803 

2100 1054.078 2108.302 1357.306 1577.091 447.142 1859.372 −46.248 

2200 1060.124 2157.480 1392.567 1682.807 448.916 1926.578 −45.742 

2300 1065.506 2204.725 1426.858 1789.094 450.524 1993.707 −45.278 

2400 1070.315 2250.176 1460.222 1895.889 451.892 2060.718 −44.849 

2500 1074.627 2293.957 1492.701 2003.140 453.033 2127.800 −44.457 

2600 1078.506 2336.182 1524.336 2110.800 453.909 2194.713 −44.091 

2700 1082.006 2376.952 1555.163 2218.829 454.525 2261.679 −43.754 

2800 1085.175 2416.360 1585.221 2327.190 454.855 2328.649 −43.441 

2900 1088.051 2454.491 1614.542 2435.854 454.867 2395.555 −43.148 

3000 1090.669 2491.423 1643.159 2544.792 454.609 2462.495 −42.875 

3100 1093.058 2527.225 1671.102 2653.980 453.997 2529.363 −42.619 

3200 1095.244 2561.963 1698.402 2763.397 453.078 2596.338 −42.380 

3300 1097.249 2595.697 1725.084 2873.023 451.832 2663.390 −42.157 

3400 1099.091 2628.481 1751.174 2982.841 450.228 2730.388 −41.946 

3500 1100.788 2660.365 1776.698 3092.836 448.273 2797.419 −41.748 

3600 1102.355 2691.398 1801.677 3202.995 445.991 2864.608 −41.564 

3700 1103.803 2721.621 1826.134 3313.303 443.348 2931.882 −41.390 

3800 1105.145 2751.076 1850.089 3423.752 440.316 2999.169 −41.226 

3900 1106.390 2779.799 1873.561 3534.329 436.940 3066.481 −41.070 

4000 1107.548 2807.825 1896.568 3645.027 433.201 3134.038 −40.925 

4100 1108.626 2835.187 1919.129 3755.836 429.063 3201.612 −40.788 

4200 1109.632 2861.914 1941.259 3866.750 424.554 3269.282 −40.659 

4300 1110.572 2888.035 1962.975 3977.760 419.661 3336.965 −40.535 

4400 1111.451 2913.577 1984.290 4088.862 414.393 3404.866 −40.420 

4500 1112.274 2938.564 2005.220 4200.049 408.765 3472.951 −40.312 

4600 1113.046 2963.019 2025.776 4311.315 402.722 3541.178 −40.211 

4700 1113.771 2986.964 2045.973 4422.656 396.279 3609.414 −40.113 

4800 1114.453 3010.420 2065.823 4534.068 389.487 3677.909 −40.023 

4900 1115.096 3033.406 2085.335 4645.546 382.264 3746.399 −39.936 

5000 1115.701 3055.940 2104.523 4757.086 374.714 3815.244 −39.857 

817
 
3.401. Benzo[a]naphtho[1,2,3,4-ghi]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-76-9 

Point Group: C1 

Length: 15.88 Å 

Width: 11.62 Å 

Breadth: 4.934 Å 

L/B Ratio: 1.367 

Cartesian coordinates:

C 5.4066 0.0321 -0.7168 C 1.8305 3.8052 0.5568 H 4.9876 -3.2489 0.1022

C 5.7388 -1.3200 -0.4473 C 2.2258 2.4614 0.5180 H 3.8959 1.5265 -0.7902

C 4.7585 -2.1937 -0.0872 C -0.6753 -0.5924 0.1148 H 2.6669 -3.7541 0.4499

C 4.1275 0.4774 -0.5605 C -1.0527 0.7839 -0.0208 H 0.3248 -4.3468 0.5667

C 3.0739 -0.3860 -0.1250 C -0.0419 1.7937 0.0599 H -2.0703 -3.7037 0.4115

C 3.4029 -1.7574 0.0404 C 1.3329 1.4457 0.2042 H -3.8048 2.7745 -0.4249

C 2.3985 -2.7014 0.2960 C 1.7311 0.0416 0.0839 H -2.0757 4.5511 -0.2066

C 1.0677 -2.3130 0.3031 C 0.7235 -0.9373 0.1786 H 0.2196 5.2085 0.2865

C 0.0305 -3.3005 0.4237 C -3.4094 0.1192 -0.1790 H 2.5738 4.5738 0.7942

C -1.2726 -2.9486 0.3418 C -3.0442 -1.2281 -0.0016 H 3.2777 2.2292 0.7342

C -1.6563 -1.5788 0.1544 C -4.0585 -2.2166 0.0086 H -3.7668 -3.2678 0.1539

C -2.3944 1.1395 -0.1655 C -5.3777 -1.8768 -0.1595 H -6.1546 -2.6482 -0.1513

C -2.7454 2.5205 -0.2676 C -5.7409 -0.5301 -0.3450 H -6.7955 -0.2697 -0.4813

C -1.8023 3.4912 -0.1512 C -4.7761 0.4461 -0.3528 H -5.0480 1.5033 -0.4934

C -0.4302 3.1498 0.0580 H 6.1933 0.7119 -1.0608

C 0.5282 4.1572 0.2928 H 6.7787 -1.6464 -0.5484

818
 
Table 3.401: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[1,2,3,4­

ghi]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.719 497.734 497.734 ∞

100 114.936 357.698 825.216 −46.752 524.456 572.124 −298.841 

200 234.073 472.028 619.913 −29.577 510.299 625.445 −163.346 

250 302.510 531.562 596.256 −16.173 503.655 654.999 −136.852 

298.15 369.111 590.554 590.554 0.000 497.734 684.700 −119.954 

300 371.639 592.845 590.561 0.685 497.515 685.858 −119.416 

350 438.135 655.177 595.331 20.946 492.054 717.693 −107.108 

400 499.861 717.772 606.725 44.419 487.311 750.249 −97.970 

450 555.827 779.937 622.524 70.836 483.200 783.368 −90.929 

500 605.877 841.140 641.336 99.902 479.631 816.938 −85.343 

600 689.785 959.327 684.572 164.853 473.809 884.977 −77.042 

700 756.031 1070.829 731.870 237.271 469.533 953.870 −71.177 

800 809.020 1175.369 780.845 315.619 466.627 1023.263 −66.811 

900 852.073 1273.228 830.178 398.745 464.911 1092.941 −63.431 

1000 887.536 1364.896 879.115 485.781 464.225 1162.767 −60.735 

1100 917.075 1450.915 927.228 576.055 464.368 1232.631 −58.532 

1200 941.900 1531.806 974.273 669.039 465.197 1302.431 −56.692 

1300 962.923 1608.051 1020.121 764.309 466.529 1372.152 −55.133 

1400 980.843 1680.084 1064.712 861.520 468.229 1441.760 −53.792 

1500 996.212 1748.293 1108.031 960.393 470.217 1511.240 −52.625 

1600 1009.466 1813.020 1150.087 1060.692 472.359 1580.570 −51.599 

1700 1020.955 1874.572 1190.909 1162.227 474.581 1649.737 −50.689 

1800 1030.966 1933.218 1230.532 1264.834 476.806 1718.843 −49.879 

1900 1039.729 1989.199 1269.000 1368.379 479.005 1787.769 −49.148 

2000 1047.434 2042.730 1306.358 1472.745 481.121 1856.609 −48.489 

2100 1054.239 2094.003 1342.652 1577.835 483.074 1925.331 −47.889 

2200 1060.273 2143.188 1377.930 1683.567 484.863 1993.966 −47.342 

2300 1065.644 2190.440 1412.236 1789.868 486.486 2062.525 −46.840 

2400 1070.443 2235.896 1445.614 1896.677 487.867 2130.964 −46.378 

2500 1074.746 2279.683 1478.107 2003.940 489.020 2199.473 −45.955 

2600 1078.617 2321.912 1509.754 2111.612 489.908 2267.814 −45.560 

2700 1082.110 2362.686 1540.593 2219.651 490.535 2336.207 −45.196 

2800 1085.272 2402.098 1570.661 2328.023 490.875 2404.603 −44.857 

2900 1088.142 2440.232 1599.992 2436.696 490.896 2472.935 −44.541 

3000 1090.755 2477.167 1628.619 2545.642 490.647 2541.301 −44.247 

3100 1093.139 2512.972 1656.572 2654.839 490.043 2609.594 −43.970 

3200 1095.320 2547.712 1683.880 2764.263 489.132 2677.994 −43.713 

3300 1097.321 2581.448 1710.570 2873.897 487.893 2746.471 −43.472 

3400 1099.159 2614.234 1736.669 2983.722 486.296 2814.894 −43.245 

3500 1100.853 2646.121 1762.200 3093.724 484.348 2883.350 −43.031 

3600 1102.416 2677.155 1787.186 3203.888 482.073 2951.964 −42.831 

3700 1103.861 2707.380 1811.650 3314.203 479.435 3020.661 −42.643 

3800 1105.200 2736.836 1835.611 3424.657 476.409 3089.372 −42.466 

3900 1106.443 2765.561 1859.089 3535.240 473.038 3158.108 −42.297 

4000 1107.598 2793.588 1882.102 3645.943 469.305 3227.089 −42.141 

4100 1108.674 2820.951 1904.669 3756.757 465.171 3296.086 −41.992 

4200 1109.678 2847.679 1926.804 3867.675 460.667 3365.180 −41.851 

4300 1110.615 2873.802 1948.525 3978.690 455.778 3434.286 −41.717 

4400 1111.492 2899.344 1969.845 4089.796 450.514 3503.611 −41.592 

4500 1112.314 2924.332 1990.780 4200.987 444.891 3573.119 −41.475 

4600 1113.084 2948.788 2011.341 4312.257 438.851 3642.769 −41.364 

4700 1113.808 2972.734 2031.542 4423.602 432.412 3712.429 −41.258 

4800 1114.489 2996.191 2051.396 4535.017 425.623 3782.346 −41.159 

4900 1115.129 3019.177 2070.912 4646.498 418.405 3852.259 −41.065 

5000 1115.733 3041.712 2090.104 4758.042 410.858 3922.527 −40.978 

819
 
3.402. Benzo[uv]naphtho[2,1,8,7-defg]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-86-1 

Point Group: C1 

Length: 15.94 Å 

Width: 11.62 Å 

Breadth: 5.056 Å 

L/B Ratio: 1.372 

Cartesian coordinates:

C 6.0532 1.2715 -0.5988 C -4.9666 -0.7117 -0.4899 H 6.0603 -2.0488 0.2391

C 6.5483 -0.0312 -0.2925 C -2.2106 -1.0132 -0.0218 H 4.3298 2.5225 -0.8243

C 5.6922 -1.0436 0.0050 C 0.0599 -0.0465 0.1801 H 3.7365 -2.8576 0.4545

C 4.7180 1.5249 -0.5893 C -0.7854 -1.1571 0.1487 H 2.0619 1.7466 -0.4685

C 3.7822 0.4857 -0.2677 C -0.5457 1.2790 0.2926 H 1.4949 -3.6929 0.5589

C 4.2761 -0.8159 0.0177 C -1.7657 3.8343 0.3844 H -0.7320 -4.6169 0.3845

C 3.3695 -1.8396 0.2720 C -0.4379 3.6734 0.7314 H -3.1698 -4.3124 0.0286

C 2.4112 0.7316 -0.2286 C 0.1601 2.4147 0.6914 H -5.0649 -2.8569 -0.4240

C 1.4842 -0.2704 0.0943 C -2.5357 2.7086 0.0582 H -6.0382 -0.5883 -0.6840

C 1.9885 -1.5924 0.2763 C -1.9386 1.4288 0.0528 H -2.2262 4.8286 0.3850

C 1.0894 -2.6855 0.4010 C -2.7732 0.2806 -0.1364 H 0.1559 4.5404 1.0403

C -0.2613 -2.4881 0.2689 C -4.1522 0.4313 -0.3714 H 1.2165 2.3352 0.9833

C -1.1643 -3.6181 0.2521 C -4.7099 1.7517 -0.4572 H -5.7773 1.8506 -0.6850

C -2.4885 -3.4545 0.0610 C -3.9353 2.8416 -0.2437 H -4.3582 3.8519 -0.2894

C -3.0482 -2.1356 -0.1050 H 6.7721 2.0610 -0.8412

C -4.4254 -1.9698 -0.3481 H 7.6306 -0.1962 -0.3042

820
 
Table 3.402: Table of thermodynamic 

Benzo[uv]naphtho[2,1,8,7-defg]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

112.277 

232.959 

302.084 

S ◦

0.0 

353.097 

465.995 

525.360 

− G◦−H◦(298 K) 

T

∞

818.168 

613.643 

590.013 

H◦(T) − H◦(Tr) 

−53.263 

−46.507 

−29.530 

−16.163 

Δf H◦

496.963 

523.930 

509.575 

502.893 

Δf G◦

496.963 

572.058 

625.927 

655.789 

log Kf

∞

−298.806 

−163.472 

−137.017 

298.15 369.083 584.313 584.313 0.000 496.963 685.789 −120.145 

300 

350 

400 

450 

500 

371.622 

438.322 

500.134 

556.128 

606.183 

586.604 

648.951 

711.578 

773.777 

835.012 

584.320 

589.092 

600.489 

616.295 

635.114 

0.685 

20.951 

44.435 

70.867 

99.949 

496.744 

491.288 

486.556 

482.460 

478.906 

686.959 

719.106 

751.972 

785.400 

819.278 

−119.608 

−107.318 

−98.195 

−91.165 

−85.588 

600 

700 

800 

900 

1000 

690.093 

756.354 

809.367 

852.444 

887.925 

953.255 

1064.805 

1169.389 

1267.291 

1359.000 

678.371 

725.691 

774.689 

824.043 

873.003 

164.930 

237.380 

315.761 

398.923 

485.997 

473.115 

468.870 

465.997 

464.318 

463.670 

887.926 

957.424 

1027.417 

1097.690 

1168.108 

−77.299 

−71.442 

−67.082 

−63.707 

−61.014 

1100 

1200 

1300 

1400 

1500 

917.472 

942.297 

963.314 

981.224 

996.578 

1445.055 

1525.981 

1602.258 

1674.320 

1742.554 

921.137 

968.202 

1014.070 

1058.681 

1102.019 

576.311 

669.334 

764.643 

861.894 

960.803 

463.851 

464.721 

466.092 

467.830 

469.856 

1238.560 

1308.944 

1379.247 

1449.433 

1519.487 

−58.813 

−56.976 

−55.418 

−54.078 

−52.912 

1600 

1700 

1800 

1900 

2000 

1009.816 

1021.289 

1031.282 

1040.028 

1047.717 

1807.304 

1868.877 

1927.541 

1983.539 

2037.085 

1144.093 

1184.931 

1224.570 

1263.054 

1300.426 

1061.139 

1162.707 

1265.347 

1368.922 

1473.318 

472.034 

474.290 

476.548 

478.777 

480.922 

1589.390 

1659.128 

1728.802 

1798.294 

1867.700 

−51.887 

−50.978 

−50.168 

−49.438 

−48.778 

2100 

2200 

2300 

2400 

2500 

1054.506 

1060.525 

1065.882 

1070.667 

1074.957 

2088.371 

2137.568 

2184.831 

2230.298 

2274.093 

1336.735 

1372.026 

1406.345 

1439.735 

1472.239 

1578.436 

1684.193 

1790.519 

1897.350 

2004.635 

482.902 

484.718 

486.365 

487.769 

488.944 

1936.986 

2006.184 

2075.304 

2144.303 

2213.372 

−48.179 

−47.632 

−47.131 

−46.669 

−46.245 

2600 

2700 

2800 

2900 

3000 

1078.816 

1082.298 

1085.450 

1088.311 

1090.915 

2316.330 

2357.111 

2396.530 

2434.670 

2471.610 

1503.896 

1534.746 

1564.824 

1594.165 

1622.801 

2112.327 

2220.386 

2328.776 

2437.467 

2546.430 

489.852 

490.499 

490.857 

490.895 

490.663 

2282.271 

2351.222 

2420.175 

2489.064 

2557.985 

−45.850 

−45.486 

−45.148 

−44.832 

−44.538 

3100 

3200 

3300 

3400 

3500 

1093.291 

1095.465 

1097.458 

1099.290 

1100.977 

2507.421 

2542.166 

2575.906 

2608.696 

2640.587 

1650.762 

1678.078 

1704.776 

1730.882 

1756.420 

2655.642 

2765.081 

2874.729 

2984.567 

3094.582 

490.075 

489.178 

487.954 

486.370 

484.435 

2626.834 

2695.789 

2764.821 

2833.797 

2902.807 

−44.261 

−44.003 

−43.763 

−43.535 

−43.321 

3600 

3700 

3800 

3900 

4000 

1102.534 

1103.974 

1105.308 

1106.546 

1107.697 

2671.624 

2701.852 

2731.311 

2760.038 

2788.068 

1781.414 

1805.884 

1829.851 

1853.335 

1876.354 

3204.758 

3315.085 

3425.550 

3536.143 

3646.856 

482.171 

479.546 

476.530 

473.170 

469.447 

2971.974 

3041.224 

3110.488 

3179.776 

3249.309 

−43.121 

−42.934 

−42.756 

−42.587 

−42.431 

4100 

4200 

4300 

4400 

4500 

1108.768 

1109.768 

1110.702 

1111.575 

1112.393 

2815.434 

2842.164 

2868.289 

2893.834 

2918.823 

1898.926 

1921.068 

1942.793 

1964.119 

1985.058 

3757.680 

3868.607 

3979.631 

4090.746 

4201.944 

465.323 

460.828 

455.948 

450.692 

445.077 

3318.858 

3388.503 

3458.161 

3528.037 

3598.096 

−42.282 

−42.141 

−42.007 

−41.882 

−41.765 

4600 

4700 

4800 

4900 

5000 

1113.161 

1113.882 

1114.559 

1115.198 

1115.799 

2943.281 

2967.228 

2990.687 

3013.675 

3036.211 

2005.624 

2025.829 

2045.687 

2065.208 

2084.404 

4313.222 

4424.575 

4535.997 

4647.486 

4759.036 

439.045 

432.614 

425.832 

418.620 

411.080 

3668.297 

3738.507 

3808.975 

3879.438 

3950.257 

−41.654 

−41.548 

−41.449 

−41.354 

−41.267 

821
 
3.403. Tribenzo[a,ghi,k]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-75-8 

Point Group: C1 

Length: 15.89 Å 

Width: 11.61 Å 

Breadth: 5.098 Å 

L/B Ratio: 1.369 

Cartesian coordinates:

C 1.6965 2.9825 -0.4864 C 1.0449 -0.6653 -0.0186 H 0.2566 4.4925 -1.0144

C -0.6719 2.5876 -0.6316 C -0.0518 -1.5557 -0.0998 H 3.5773 -2.9431 0.2588

C 0.4152 3.4451 -0.7367 C -2.9930 0.7756 0.1291 H 1.6615 -4.5158 0.0407

C 1.9103 1.6309 -0.1997 C -4.0517 -0.1598 0.0201 H -0.7155 -4.9274 -0.2689

C 2.3490 -1.1708 0.1107 C -5.4053 0.2641 0.1673 H -3.0441 -4.0735 -0.3905

C 2.5508 -2.5617 0.1455 C -5.6978 1.5566 0.4920 H -4.6101 -2.2332 -0.2980

C 1.4898 -3.4334 0.0299 C -4.6453 2.4782 0.7029 H -6.2044 -0.4726 0.0252

C 0.1797 -2.9429 -0.0991 C -3.3445 2.0994 0.5277 H -6.7345 1.8881 0.6086

C -0.9296 -3.8534 -0.2269 C 3.4722 -0.2529 0.1835 H -4.8872 3.4994 1.0157

C -2.1941 -3.3885 -0.2910 C 3.2566 1.1252 0.0209 H -2.5466 2.8313 0.7132

C -2.4732 -1.9739 -0.2113 C 4.3560 2.0015 0.0781 H 4.1802 3.0796 -0.0586

C -3.7780 -1.5258 -0.1914 C 5.6319 1.5232 0.2989 H 6.4790 2.2153 0.3447

C -1.3969 -1.0390 -0.1452 C 5.8452 0.1507 0.4642 H 6.8581 -0.2261 0.6393

C -1.6474 0.3404 -0.0937 C 4.7793 -0.7242 0.4043 H 4.9360 -1.8070 0.5256

C -0.5129 1.2457 -0.2685 H 2.5578 3.6663 -0.5286

C 0.8085 0.7497 -0.1400 H -1.6738 2.9870 -0.8401

822
 
Table 3.403: Table of 

Tribenzo[a,ghi,k]perylene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

114.399 

233.898 

302.390 

S ◦

0.0 

355.307 

469.403 

528.905 

− G◦−H◦(298 K) 

T

∞

822.389 

617.228 

593.579 

H◦(T) − H◦(Tr) 

−53.600 

−46.708 

−29.565 

−16.169 

Δf H◦

485.531 

512.297 

498.108 

491.456 

Δf G◦

485.531 

560.203 

613.778 

643.465 

log Kf

∞

−292.614 

−160.299 

−134.442 

298.15 369.034 587.878 587.878 0.000 485.531 673.294 −117.956 

300 

350 

400 

450 

500 

371.564 

438.103 

499.867 

555.864 

605.937 

590.169 

652.493 

715.086 

777.254 

838.462 

587.885 

592.655 

604.048 

619.846 

638.657 

0.685 

20.943 

44.415 

70.833 

99.903 

485.312 

479.848 

475.104 

470.994 

467.427 

674.457 

706.426 

739.117 

772.370 

806.074 

−117.431 

−105.426 

−96.517 

−89.653 

−84.208 

600 

700 

800 

900 

1000 

689.874 

756.133 

809.127 

852.181 

887.643 

956.663 

1068.179 

1172.733 

1270.605 

1362.285 

681.895 

729.196 

778.175 

827.512 

876.455 

164.861 

237.288 

315.646 

398.784 

485.830 

461.613 

457.347 

454.451 

452.746 

452.071 

874.379 

943.538 

1013.196 

1083.136 

1153.224 

−76.120 

−70.406 

−66.154 

−62.862 

−60.237 

1100 

1200 

1300 

1400 

1500 

917.178 

941.998 

963.016 

980.931 

996.294 

1448.313 

1529.213 

1605.466 

1677.506 

1745.720 

924.572 

971.622 

1017.475 

1062.071 

1105.394 

576.115 

669.109 

764.388 

861.609 

960.490 

452.224 

453.064 

454.405 

456.114 

458.110 

1223.349 

1293.408 

1363.389 

1433.255 

1502.992 

−58.091 

−56.299 

−54.781 

−53.474 

−52.338 

1600 

1700 

1800 

1900 

2000 

1009.543 

1021.027 

1031.033 

1039.792 

1047.493 

1810.453 

1872.009 

1930.659 

1986.644 

2040.178 

1147.454 

1188.280 

1227.907 

1266.378 

1303.740 

1060.797 

1162.339 

1264.954 

1368.504 

1472.877 

460.260 

462.490 

464.722 

466.927 

469.050 

1572.579 

1642.003 

1711.365 

1780.546 

1849.642 

−51.338 

−50.452 

−49.662 

−48.950 

−48.307 

2100 

2200 

2300 

2400 

2500 

1054.294 

1060.325 

1065.693 

1070.488 

1074.788 

2091.453 

2140.641 

2187.895 

2233.354 

2277.142 

1340.037 

1375.318 

1409.627 

1443.008 

1475.503 

1577.973 

1683.710 

1790.016 

1896.829 

2004.097 

471.008 

472.803 

474.431 

475.816 

476.974 

1918.619 

1987.509 

2056.323 

2125.015 

2193.779 

−47.722 

−47.188 

−46.700 

−46.249 

−45.836 

2600 

2700 

2800 

2900 

3000 

1078.657 

1082.147 

1085.307 

1088.175 

1090.786 

2319.372 

2360.148 

2399.561 

2437.697 

2474.632 

1507.152 

1537.994 

1568.064 

1597.398 

1626.026 

2111.773 

2219.816 

2328.191 

2436.868 

2545.818 

477.865 

478.497 

478.840 

478.864 

478.618 

2262.374 

2331.021 

2399.670 

2468.256 

2536.875 

−45.451 

−45.095 

−44.765 

−44.457 

−44.170 

3100 

3200 

3300 

3400 

3500 

1093.169 

1095.349 

1097.348 

1099.185 

1100.877 

2510.438 

2545.180 

2578.917 

2611.704 

2643.591 

1653.981 

1681.291 

1707.983 

1734.083 

1759.616 

2655.017 

2764.445 

2874.081 

2983.909 

3093.913 

478.018 

477.109 

475.874 

474.280 

472.334 

2605.423 

2674.076 

2742.806 

2811.482 

2880.191 

−43.900 

−43.649 

−43.414 

−43.192 

−42.984 

3600 

3700 

3800 

3900 

4000 

1102.439 

1103.883 

1105.221 

1106.463 

1107.617 

2674.626 

2704.851 

2734.308 

2763.033 

2791.061 

1784.604 

1809.068 

1833.031 

1856.510 

1879.525 

3204.080 

3314.397 

3424.853 

3535.438 

3646.142 

470.061 

467.426 

464.402 

461.032 

457.301 

2949.057 

3018.008 

3086.972 

3155.960 

3225.194 

−42.789 

−42.606 

−42.433 

−42.268 

−42.116 

4100 

4200 

4300 

4400 

4500 

1108.692 

1109.695 

1110.632 

1111.508 

1112.329 

2818.424 

2845.153 

2871.276 

2896.819 

2921.807 

1902.093 

1924.230 

1945.951 

1967.273 

1988.208 

3756.959 

3867.879 

3978.895 

4090.003 

4201.195 

453.169 

448.667 

443.780 

438.518 

432.896 

3294.444 

3363.790 

3433.149 

3502.726 

3572.487 

−41.971 

−41.834 

−41.704 

−41.582 

−41.467 

4600 

4700 

4800 

4900 

5000 

1113.099 

1113.822 

1114.502 

1115.142 

1115.746 

2946.263 

2970.210 

2993.667 

3016.653 

3039.189 

2008.770 

2028.973 

2048.827 

2068.345 

2087.537 

4312.467 

4423.813 

4535.230 

4646.712 

4758.257 

426.858 

420.420 

413.633 

406.415 

398.870 

3642.390 

3712.302 

3782.471 

3852.637 

3923.157 

−41.360 

−41.257 

−41.161 

−41.069 

−40.984 

823
 
3.404. Anthra[2,1,9,8-defgh]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-77-0 

Point Group: Cs 

Length: 15.92 Å 

Width: 11.64 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.368 

Cartesian coordinates:

C 1.5168 3.2648 0.0000 C -0.9356 0.4523 0.0000 H -1.3878 5.0518 0.0000

C 0.6511 4.3727 0.0000 C -0.0771 -0.7004 0.0000 H -3.3174 3.5676 0.0000

C -0.7086 4.1918 0.0000 C 1.0216 1.9741 0.0000 H -5.2728 2.0873 0.0000

C -1.2537 2.8834 0.0000 C -0.3874 1.7686 0.0000 H -6.2315 -0.1984 0.0000

C -2.6610 2.6886 0.0000 C 1.9155 0.8171 0.0000 H -5.9090 -2.6411 0.0000

C -3.1932 1.4213 0.0000 C 1.3727 -0.5040 0.0000 H -4.4057 -4.6119 0.0000

C -4.6249 1.2030 0.0000 C 2.2263 -1.5889 0.0000 H -1.9407 -4.3206 0.0000

C -5.1469 -0.0398 0.0000 C 3.2848 0.9903 0.0000 H 0.0327 -2.8416 0.0000

C -4.2962 -1.2098 0.0000 C 4.1656 -0.1157 0.0000 H 1.8093 -2.6091 0.0000

C -4.8230 -2.4943 0.0000 C 3.6301 -1.4202 0.0000 H 3.7037 2.0098 0.0000

C -3.9722 -3.6061 0.0000 C 4.5133 -2.5359 0.0000 H 4.0893 -3.5462 0.0000

C -2.6015 -3.4465 0.0000 C 5.8668 -2.3416 0.0000 H 6.5517 -3.1958 0.0000

C -2.8884 -1.0307 0.0000 C 6.4046 -1.0312 0.0000 H 7.4922 -0.9045 0.0000

C -2.0375 -2.1550 0.0000 C 5.5779 0.0578 0.0000 H 5.9858 1.0748 0.0000

C -0.6248 -1.9571 0.0000 H 2.6059 3.4263 0.0000

C -2.3250 0.2821 0.0000 H 1.0768 5.3816 0.0000

824
 
Table 3.404: Table of thermodynamic data as a function of temperature for Anthra[2,1,9,8­

defgh]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −54.034 471.480 471.480 ∞

100 115.790 367.439 835.993 −46.855 498.099 544.792 −284.565 

200 234.564 482.200 630.302 −29.621 484.002 597.113 −155.947 

250 302.962 541.840 606.613 −16.193 477.381 626.156 −130.825 

298.15 369.475 600.904 600.904 0.000 471.480 655.360 −114.814 

300 371.999 603.197 600.911 0.686 471.262 656.499 −114.304 

350 438.368 665.576 605.686 20.961 465.816 687.815 −102.649 

400 499.969 728.193 617.087 44.443 461.081 719.851 −94.001 

450 555.833 790.365 632.893 70.862 456.972 752.448 −87.340 

500 605.813 851.565 651.710 99.928 453.402 785.497 −82.059 

600 689.668 969.734 694.953 164.868 447.570 852.494 −74.215 

700 755.935 1081.219 742.254 237.275 443.283 920.347 −68.676 

800 808.977 1185.749 791.229 315.616 440.370 988.702 −64.554 

900 852.090 1283.606 840.561 398.741 438.653 1057.342 −61.365 

1000 887.606 1375.280 889.498 485.781 437.971 1126.130 −58.822 

1100 917.186 1461.307 937.611 576.065 438.123 1194.955 −56.743 

1200 942.041 1542.208 984.657 669.061 438.965 1263.715 −55.007 

1300 963.084 1618.466 1030.507 764.346 440.312 1332.396 −53.535 

1400 981.016 1690.512 1075.101 861.575 442.029 1400.962 −52.269 

1500 996.391 1758.732 1118.423 960.464 444.034 1469.398 −51.168 

1600 1009.646 1823.472 1160.483 1060.782 446.194 1537.683 −50.199 

1700 1021.135 1885.034 1201.308 1162.335 448.435 1605.805 −49.339 

1800 1031.142 1943.690 1240.935 1264.960 450.678 1673.864 −48.573 

1900 1039.899 1999.681 1279.406 1368.521 452.894 1741.742 −47.883 

2000 1047.599 2053.221 1316.768 1472.904 455.027 1809.534 −47.259 

2100 1054.397 2104.501 1353.067 1578.011 456.995 1877.207 −46.692 

2200 1060.425 2153.693 1388.349 1683.758 458.800 1944.792 −46.174 

2300 1065.789 2200.952 1422.659 1790.074 460.438 2012.299 −45.700 

2400 1070.581 2246.414 1456.041 1896.897 461.833 2079.686 −45.262 

2500 1074.878 2290.206 1488.537 2004.174 463.000 2147.144 −44.861 

2600 1078.742 2332.440 1520.187 2111.858 463.900 2214.432 −44.488 

2700 1082.229 2373.219 1551.030 2219.910 464.540 2281.772 −44.143 

2800 1085.385 2412.635 1581.102 2328.293 464.891 2349.114 −43.822 

2900 1088.250 2450.774 1610.437 2436.977 464.923 2416.392 −43.523 

3000 1090.858 2487.712 1639.067 2545.934 464.684 2483.704 −43.244 

3100 1093.237 2523.520 1667.023 2655.141 464.091 2550.943 −42.982 

3200 1095.414 2558.264 1694.334 2764.575 463.189 2618.288 −42.738 

3300 1097.410 2592.002 1721.027 2874.218 461.960 2685.710 −42.510 

3400 1099.244 2624.791 1747.129 2984.052 460.372 2753.077 −42.295 

3500 1100.934 2656.680 1772.662 3094.062 458.432 2820.477 −42.092 

3600 1102.493 2687.716 1797.651 3204.234 456.164 2888.035 −41.903 

3700 1103.935 2717.944 1822.117 3314.556 453.534 2955.676 −41.726 

3800 1105.271 2747.401 1846.081 3425.018 450.516 3023.330 −41.558 

3900 1106.511 2776.128 1869.562 3535.607 447.151 3091.010 −41.399 

4000 1107.663 2804.157 1892.578 3646.317 443.425 3158.934 −41.251 

4100 1108.737 2831.521 1915.146 3757.137 439.297 3226.874 −41.110 

4200 1109.738 2858.251 1937.284 3868.062 434.800 3294.911 −40.977 

4300 1110.673 2884.375 1959.007 3979.083 429.917 3362.960 −40.851 

4400 1111.547 2909.919 1980.329 4090.194 424.658 3431.227 −40.733 

4500 1112.367 2934.908 2001.266 4201.390 419.040 3499.678 −40.622 

4600 1113.135 2959.365 2021.829 4312.666 413.006 3568.270 −40.518 

4700 1113.857 2983.312 2042.032 4424.016 406.572 3636.872 −40.418 

4800 1114.536 3006.770 2061.887 4535.436 399.788 3705.731 −40.326 

4900 1115.175 3029.757 2081.406 4646.922 392.574 3774.586 −40.237 

5000 1115.777 3052.293 2100.599 4758.470 385.032 3843.797 −40.155 

825
 
3.405. Benzo[ghi]naphtho[2,1-a]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-59-8 

Point Group: C1 

Length: 15.88 Å 

Width: 11.62 Å 

Breadth: 4.916 Å 

L/B Ratio: 1.366 

Cartesian coordinates:

C 3.3057 -2.0541 0.5965 C -1.6015 -3.7471 -0.6015 H 2.5514 2.6304 -0.3806

C 1.9742 -1.8458 0.4902 C -0.6383 -2.7359 -0.5471 H 0.7172 4.2161 -0.3644

C 1.4186 -0.5759 0.0958 C -3.3141 -2.1526 -0.0448 H -1.7092 4.7095 -0.1511

C 2.3232 0.5054 -0.0601 C -2.3466 -1.1263 -0.0262 H -3.9912 3.9374 0.2134

C 1.8379 1.8020 -0.2424 C -2.7881 0.2306 0.0995 H -5.6364 2.0936 0.4580

C 0.4713 2.0555 -0.2050 C -4.1503 0.5253 0.2633 H -3.6739 -4.2727 -0.3287

C -0.0159 3.4093 -0.2497 C -5.0976 -0.5483 0.3408 H -1.2951 -4.7643 -0.8681

C -1.3364 3.6791 -0.1352 C -4.6953 -1.8332 0.1848 H 0.4009 -3.0009 -0.7852

C -2.2864 2.6122 0.0135 C 3.7561 0.2736 -0.0095 H -6.1515 -0.3017 0.5130

C -3.6619 2.8923 0.1858 C 4.2418 -1.0054 0.3053 H -5.4164 -2.6579 0.2220

C -4.5717 1.8740 0.3190 C 5.6306 -1.2422 0.3484 H 5.9953 -2.2457 0.5951

C -1.8420 1.2826 -0.0085 C 6.5160 -0.2208 0.0828 H 7.5953 -0.4020 0.1128

C 0.0262 -0.3591 -0.0692 C 6.0372 1.0612 -0.2273 H 6.7484 1.8674 -0.4352

C -0.4401 0.9745 -0.1089 C 4.6822 1.3051 -0.2704 H 4.3012 2.3096 -0.5091

C -0.9670 -1.4293 -0.1966 H 3.6995 -3.0265 0.9147

C -2.9231 -3.4747 -0.3187 H 1.2839 -2.6643 0.7373

826
 
Table 3.405: Table of thermodynamic data as a function of temperature for Benzo[ghi]naphtho[2,1­

a]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.503 477.077 477.077 ∞

100 113.367 355.957 822.313 −46.636 503.915 551.757 −288.202 

200 233.574 469.456 617.326 −29.574 489.645 605.305 −158.086 

250 302.523 528.938 593.665 −16.182 482.989 634.989 −132.671 

298.15 369.418 587.959 587.959 0.000 477.077 664.816 −116.471 

300 371.954 590.252 587.966 0.686 476.858 665.979 −115.955 

350 438.604 652.646 592.741 20.967 471.417 697.942 −104.160 

400 500.395 715.308 604.147 44.465 466.699 730.623 −95.408 

450 556.380 777.538 619.962 70.909 462.616 763.864 −88.665 

500 606.427 838.799 638.793 100.003 459.074 797.552 −83.318 

600 690.309 957.084 682.071 165.008 453.306 865.820 −75.375 

700 756.532 1068.665 729.412 237.477 449.082 934.933 −69.764 

800 809.504 1173.270 778.428 315.874 446.224 1004.539 −65.588 

900 852.542 1271.186 827.799 399.048 444.556 1074.424 −62.357 

1000 887.990 1362.903 876.773 486.130 443.916 1144.452 −59.779 

1100 917.511 1448.964 924.919 576.449 444.103 1214.513 −57.671 

1200 942.317 1529.892 971.996 669.475 444.976 1284.506 −55.912 

1300 963.318 1606.169 1017.873 764.785 446.348 1354.417 −54.420 

1400 981.217 1678.231 1062.492 862.036 448.086 1424.212 −53.137 

1500 996.564 1746.465 1105.836 960.944 450.111 1493.875 −52.020 

1600 1009.797 1811.214 1147.916 1061.278 452.287 1563.387 −51.038 

1700 1021.266 1872.785 1188.759 1162.845 454.541 1632.734 −50.167 

1800 1031.257 1931.449 1228.403 1265.482 456.797 1702.018 −49.390 

1900 1040.001 1987.445 1266.890 1369.055 459.023 1771.119 −48.690 

2000 1047.690 2040.990 1304.266 1473.447 461.166 1840.134 −48.058 

2100 1054.478 2092.274 1340.578 1578.562 463.143 1909.030 −47.484 

2200 1060.497 2141.470 1375.872 1684.317 464.956 1977.838 −46.959 

2300 1065.855 2188.732 1410.193 1790.640 466.601 2046.567 −46.478 

2400 1070.641 2234.197 1443.585 1897.469 468.002 2115.176 −46.035 

2500 1074.932 2277.992 1476.091 2004.752 469.174 2183.855 −45.628 

2600 1078.792 2320.228 1507.750 2112.441 470.080 2252.365 −45.250 

2700 1082.275 2361.008 1538.602 2220.497 470.724 2320.926 −44.900 

2800 1085.427 2400.426 1568.681 2328.885 471.080 2389.489 −44.576 

2900 1088.289 2438.566 1598.023 2437.573 471.116 2457.988 −44.272 

3000 1090.893 2475.505 1626.660 2546.534 470.881 2526.521 −43.990 

3100 1093.270 2511.314 1654.623 2655.744 470.291 2594.980 −43.724 

3200 1095.445 2546.059 1681.940 2765.182 469.392 2663.546 −43.477 

3300 1097.439 2579.799 1708.639 2874.827 468.166 2732.188 −43.246 

3400 1099.272 2612.588 1734.746 2984.664 466.581 2800.776 −43.028 

3500 1100.959 2644.478 1760.285 3094.677 464.643 2869.396 −42.823 

3600 1102.517 2675.515 1785.279 3204.852 462.378 2938.174 −42.631 

3700 1103.958 2705.743 1809.749 3315.176 459.751 3007.035 −42.451 

3800 1105.292 2735.201 1833.717 3425.640 456.734 3075.909 −42.280 

3900 1106.531 2763.928 1857.202 3536.231 453.372 3144.809 −42.119 

4000 1107.682 2791.958 1880.222 3646.943 449.647 3213.953 −41.969 

4100 1108.755 2819.323 1902.794 3757.765 445.522 3283.113 −41.827 

4200 1109.755 2846.053 1924.936 3868.691 441.026 3352.369 −41.692 

4300 1110.689 2872.177 1946.662 3979.714 436.145 3421.638 −41.564 

4400 1111.563 2897.722 1967.988 4090.827 430.888 3491.125 −41.444 

4500 1112.382 2922.711 1988.927 4202.025 425.271 3560.796 −41.332 

4600 1113.149 2947.168 2009.494 4313.302 419.238 3630.608 −41.226 

4700 1113.871 2971.116 2029.700 4424.653 412.806 3700.429 −41.125 

4800 1114.549 2994.574 2049.558 4536.074 406.023 3770.508 −41.031 

4900 1115.187 3017.561 2069.079 4647.562 398.810 3840.583 −40.940 

5000 1115.789 3040.097 2088.275 4759.111 391.269 3911.013 −40.857 

827
 
3.406. Dibenzo[b,qr]naphtho[3,2,1,8-defg]chrysene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-61-2 

Point Group: C2h 

Length: 15.93 Å 

Width: 11.62 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.371 

Cartesian coordinates:

C 3.4207 2.5816 0.0000 C 2.7994 1.3436 0.0000 H 0.7031 4.6399 0.0000

C 2.6686 3.7656 0.0000 C 1.3794 1.2769 0.0000 H -1.3682 3.3457 0.0000

C 1.2946 3.7174 0.0000 C 3.5697 0.1043 0.0000 H -4.5205 -2.6321 0.0000

C 0.6286 2.4705 0.0000 C 2.9121 -1.1378 0.0000 H -3.1885 -4.7293 0.0000

C -0.7929 2.4056 0.0000 C 3.6763 -2.3146 0.0000 H -0.7031 -4.6399 0.0000

C -1.4525 1.2029 0.0000 C 5.0595 -2.2649 0.0000 H 1.3682 -3.3457 0.0000

C -2.7994 -1.3435 0.0000 C 5.7112 -1.0319 0.0000 H 3.1559 -3.2848 0.0000

C -3.4207 -2.5815 0.0000 C 4.9722 0.1383 0.0000 H 5.6419 -3.1919 0.0000

C -2.6686 -3.7656 0.0000 C -3.5696 -0.1043 0.0000 H 6.8052 -0.9906 0.0000

C -1.2946 -3.7174 0.0000 C -2.9121 1.1378 0.0000 H 5.4777 1.1164 0.0000

C -1.3793 -1.2768 0.0000 C -3.6763 2.3145 0.0000 H -3.1560 3.2848 0.0000

C -0.6286 -2.4705 0.0000 C -5.0595 2.2648 0.0000 H -5.6420 3.1918 0.0000

C 0.7929 -2.4056 0.0000 C -5.7112 1.0318 0.0000 H -6.8051 0.9904 0.0000

C -0.7000 -0.0195 0.0000 C -4.9721 -0.1384 0.0000 H -5.4776 -1.1165 0.0000

C 0.7000 0.0195 0.0000 H 4.5205 2.6321 0.0000

C 1.4525 -1.2029 0.0000 H 3.1884 4.7294 0.0000

828
 
Table 3.406: Table of thermodynamic 

Dibenzo[b,qr]naphtho[3,2,1,8-defg]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.611 

234.213 

302.143 

S ◦

0.0 

357.875 

472.897 

532.403 

− G◦−H◦(298 K) 

T

∞

825.985 

620.624 

596.998 

H◦(T) − H◦(Tr) 

−53.964 

−46.811 

−29.545 

−16.149 

Δf H◦

466.120 

492.783 

478.717 

472.065 

Δf G◦

466.120 

540.433 

593.689 

623.200 

log Kf

∞

−282.288 

−155.052 

−130.208 

298.15 368.487 591.304 591.304 0.000 466.120 652.862 −114.376 

300 

350 

400 

450 

500 

371.008 

437.398 

499.106 

555.098 

605.193 

593.592 

655.817 

718.312 

780.389 

841.518 

591.311 

596.074 

607.449 

623.222 

642.005 

0.684 

20.910 

44.345 

70.725 

99.756 

465.900 

460.404 

455.623 

451.475 

447.871 

654.019 

685.819 

718.346 

751.440 

784.990 

−113.872 

−102.351 

−93.804 

−87.223 

−82.006 

600 

700 

800 

900 

1000 

689.205 

755.546 

808.613 

851.730 

887.244 

959.589 

1071.009 

1175.489 

1273.304 

1364.939 

685.183 

732.425 

781.349 

830.636 

879.534 

164.644 

237.009 

315.312 

398.401 

485.405 

441.986 

437.657 

434.706 

432.953 

432.235 

852.996 

921.867 

991.246 

1060.914 

1130.734 

−74.258 

−68.789 

−64.720 

−61.573 

−59.062 

1100 

1200 

1300 

1400 

1500 

916.824 

941.683 

962.733 

980.676 

996.064 

1450.932 

1531.802 

1608.031 

1680.051 

1748.249 

927.611 

974.625 

1020.445 

1065.011 

1108.308 

575.652 

668.613 

763.862 

861.056 

959.912 

432.351 

433.157 

434.468 

436.150 

438.123 

1200.595 

1270.394 

1340.117 

1409.728 

1479.211 

−57.010 

−55.298 

−53.845 

−52.597 

−51.510 

1600 

1700 

1800 

1900 

2000 

1009.334 

1020.838 

1030.860 

1039.633 

1047.347 

1812.968 

1874.511 

1933.151 

1989.127 

2042.653 

1150.344 

1191.147 

1230.753 

1269.206 

1306.550 

1060.198 

1161.720 

1264.317 

1367.851 

1472.208 

440.251 

442.461 

444.675 

446.863 

448.970 

1548.546 

1617.719 

1686.831 

1755.764 

1824.611 

−50.554 

−49.705 

−48.950 

−48.268 

−47.653 

2100 

2200 

2300 

2400 

2500 

1054.160 

1060.200 

1065.577 

1070.381 

1074.689 

2093.922 

2143.104 

2190.352 

2235.806 

2279.590 

1342.831 

1378.097 

1412.392 

1445.760 

1478.243 

1577.290 

1683.014 

1789.308 

1896.110 

2003.368 

450.914 

452.696 

454.312 

455.687 

456.834 

1893.341 

1961.985 

2030.552 

2099.000 

2167.518 

−47.093 

−46.582 

−46.114 

−45.683 

−45.287 

2600 

2700 

2800 

2900 

3000 

1078.564 

1082.060 

1085.226 

1088.099 

1090.714 

2321.817 

2362.589 

2401.999 

2440.132 

2477.065 

1509.881 

1540.712 

1570.773 

1600.097 

1628.717 

2111.034 

2219.068 

2327.435 

2436.103 

2545.046 

457.716 

458.338 

458.673 

458.690 

458.436 

2235.869 

2304.271 

2372.677 

2441.019 

2509.395 

−44.918 

−44.578 

−44.262 

−43.967 

−43.692 

3100 

3200 

3300 

3400 

3500 

1093.101 

1095.285 

1097.287 

1099.128 

1100.823 

2512.869 

2547.609 

2581.343 

2614.128 

2646.014 

1656.663 

1683.965 

1710.650 

1736.743 

1762.268 

2654.239 

2763.660 

2873.290 

2983.112 

3093.110 

457.829 

456.914 

455.672 

454.072 

452.120 

2577.698 

2646.109 

2714.596 

2783.030 

2851.496 

−43.433 

−43.192 

−42.968 

−42.755 

−42.555 

3600 

3700 

3800 

3900 

4000 

1102.387 

1103.834 

1105.174 

1106.419 

1107.575 

2677.048 

2707.272 

2736.727 

2765.451 

2793.478 

1787.250 

1811.709 

1835.665 

1859.139 

1882.149 

3203.272 

3313.584 

3424.035 

3534.615 

3645.316 

449.842 

447.202 

444.173 

440.800 

437.064 

2920.120 

2988.829 

3057.550 

3126.297 

3195.289 

−42.369 

−42.194 

−42.028 

−41.871 

−41.725 

4100 

4200 

4300 

4400 

4500 

1108.652 

1109.657 

1110.595 

1111.473 

1112.295 

2820.840 

2847.568 

2873.690 

2899.232 

2924.219 

1904.711 

1926.843 

1948.560 

1969.877 

1990.808 

3756.128 

3867.044 

3978.057 

4089.161 

4200.350 

432.928 

428.422 

423.531 

418.265 

412.640 

3264.298 

3333.402 

3402.520 

3471.855 

3541.375 

−41.587 

−41.456 

−41.332 

−41.215 

−41.106 

4600 

4700 

4800 

4900 

5000 

1113.067 

1113.791 

1114.473 

1115.114 

1115.719 

2948.675 

2972.621 

2996.077 

3019.063 

3041.598 

2011.367 

2031.565 

2051.416 

2070.930 

2090.118 

4311.618 

4422.962 

4534.375 

4645.855 

4757.397 

406.599 

400.158 

393.367 

386.147 

378.599 

3611.037 

3680.707 

3750.636 

3820.560 

3890.840 

−41.004 

−40.906 

−40.814 

−40.727 

−40.646 

829
 
3.407. Anthra[8,9,1,2-cdefg]benzo[a]naphthacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-82-7 

Point Group: Cs 

Length: 16.06 Å 

Width: 11.38 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.410 

Cartesian coordinates:

C -6.3599 -0.0024 0.0000 C 0.8370 3.1523 0.0000 H -5.0011 -3.1362 0.0000

C -6.2836 -1.4179 0.0000 C 0.9618 0.3345 0.0000 H -5.2620 1.8498 0.0000

C -5.0698 -2.0424 0.0000 C -0.2765 0.9893 0.0000 H -2.5686 -3.0217 0.0000

C -5.2206 0.7498 0.0000 C -0.3315 2.4164 0.0000 H -0.1171 -2.9281 0.0000

C -3.9371 0.1310 0.0000 C -1.6231 3.0591 0.0000 H 5.5661 0.7275 0.0000

C -3.8630 -1.2815 0.0000 C -2.7630 2.3339 0.0000 H 5.4408 3.2070 0.0000

C -2.6089 -1.9254 0.0000 C -2.7366 0.8936 0.0000 H 3.2361 4.3569 0.0000

C -1.4374 -1.1863 0.0000 C -1.4978 0.2383 0.0000 H 0.7996 4.2487 0.0000

C -0.1529 -1.8264 0.0000 C 3.4961 -1.0074 0.0000 H -1.6516 4.1548 0.0000

C 1.0079 -1.1091 0.0000 C 2.3135 -1.7675 0.0000 H -3.7513 2.8192 0.0000

C 3.4368 0.4522 0.0000 C 2.4012 -3.1668 0.0000 H 1.4714 -3.7564 0.0000

C 4.5821 1.2212 0.0000 C 3.6312 -3.8035 0.0000 H 3.6828 -4.8970 0.0000

C 4.5110 2.6287 0.0000 C 4.8033 -3.0495 0.0000 H 5.7771 -3.5498 0.0000

C 3.2976 3.2627 0.0000 C 4.7336 -1.6663 0.0000 H 5.6548 -1.0633 0.0000

C 2.1612 1.0938 0.0000 H -7.3443 0.4768 0.0000

C 2.0945 2.5065 0.0000 H -7.2113 -1.9995 0.0000

830
 
Table 3.407: Table of thermodynamic data as a function of temperature for Anthra[8,9,1,2­

cdefg]benzo[a]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.883 480.956 480.956 ∞

100 115.764 360.953 829.164 −46.821 507.609 554.952 −289.871 

200 234.380 475.655 623.633 −29.596 493.503 607.923 −158.770 

250 302.700 535.246 599.964 −16.180 486.871 637.294 −133.153 

298.15 369.180 594.260 594.260 0.000 480.956 666.817 −116.821 

300 371.703 596.551 594.267 0.685 480.738 667.968 −116.301 

350 438.074 658.884 599.038 20.946 475.276 699.618 −104.410 

400 499.694 721.463 610.431 44.413 470.527 731.989 −95.586 

450 555.583 783.604 626.227 70.819 466.406 764.924 −88.788 

500 605.584 844.779 645.033 99.873 462.823 798.312 −83.397 

600 689.463 962.908 688.255 164.792 456.970 865.989 −75.389 

700 755.734 1074.362 735.535 237.179 452.663 934.526 −69.734 

800 808.770 1178.865 784.491 315.499 449.729 1003.568 −65.525 

900 851.874 1276.697 833.805 398.603 447.991 1072.898 −62.268 

1000 887.384 1368.348 882.726 485.621 447.288 1142.378 −59.670 

1100 916.962 1454.353 930.824 575.882 447.417 1211.898 −57.547 

1200 941.819 1535.236 977.855 668.857 448.237 1281.354 −55.775 

1300 962.866 1611.475 1023.691 764.119 449.562 1350.733 −54.272 

1400 980.806 1683.505 1068.272 861.326 451.257 1419.999 −52.980 

1500 996.189 1751.712 1111.582 960.195 453.242 1489.136 −51.855 

1600 1009.453 1816.438 1153.630 1060.494 455.382 1558.124 −50.866 

1700 1020.951 1877.989 1194.444 1162.027 457.604 1626.950 −49.989 

1800 1030.968 1936.635 1234.060 1264.634 459.829 1695.714 −49.207 

1900 1039.736 1992.617 1272.522 1368.179 462.028 1764.298 −48.503 

2000 1047.444 2046.148 1309.875 1472.546 464.145 1832.796 −47.867 

2100 1054.252 2097.421 1346.165 1577.638 466.098 1901.177 −47.288 

2200 1060.287 2146.607 1381.439 1683.371 467.889 1969.470 −46.760 

2300 1065.659 2193.860 1415.741 1789.673 469.514 2037.687 −46.276 

2400 1070.459 2239.317 1449.115 1896.484 470.896 2105.783 −45.830 

2500 1074.762 2283.104 1481.605 2003.749 472.051 2173.951 −45.421 

2600 1078.633 2325.334 1513.249 2111.422 472.940 2241.949 −45.040 

2700 1082.126 2366.108 1544.085 2219.463 473.569 2310.000 −44.689 

2800 1085.288 2405.521 1574.151 2327.836 473.910 2378.054 −44.362 

2900 1088.158 2443.656 1603.480 2436.511 473.933 2446.043 −44.057 

3000 1090.770 2480.591 1632.105 2545.459 473.685 2514.067 −43.773 

3100 1093.154 2516.397 1660.056 2654.657 473.083 2582.018 −43.506 

3200 1095.335 2551.138 1687.362 2764.083 472.174 2650.075 −43.257 

3300 1097.335 2584.874 1714.050 2873.718 470.936 2718.210 −43.025 

3400 1099.173 2617.660 1740.147 2983.545 469.341 2786.290 −42.805 

3500 1100.866 2649.547 1765.677 3093.548 467.394 2854.403 −42.599 

3600 1102.429 2680.582 1790.662 3203.714 465.120 2922.674 −42.406 

3700 1103.874 2710.807 1815.124 3314.030 462.484 2991.029 −42.225 

3800 1105.212 2740.264 1839.084 3424.485 459.459 3059.397 −42.053 

3900 1106.455 2768.989 1862.561 3535.069 456.089 3127.790 −41.891 

4000 1107.610 2797.016 1885.573 3645.773 452.357 3196.428 −41.740 

4100 1108.685 2824.379 1908.138 3756.588 448.225 3265.083 −41.597 

4200 1109.689 2851.108 1930.273 3867.508 443.722 3333.834 −41.461 

4300 1110.626 2877.231 1951.993 3978.524 438.834 3402.597 −41.333 

4400 1111.502 2902.774 1973.312 4089.631 433.571 3471.579 −41.212 

4500 1112.324 2927.762 1994.246 4200.823 427.949 3540.744 −41.099 

4600 1113.094 2952.218 2014.806 4312.094 421.910 3610.051 −40.993 

4700 1113.817 2976.164 2035.007 4423.440 415.472 3679.368 −40.891 

4800 1114.497 2999.621 2054.859 4534.856 408.684 3748.942 −40.796 

4900 1115.138 3022.608 2074.375 4646.338 401.466 3818.512 −40.705 

5000 1115.742 3045.143 2093.566 4757.882 393.921 3888.437 −40.621 

831
 
3.408. Benzo[de]naphtho[8,1,2,3-stuv]picene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-74-7 

Point Group: C1 

Length: 16.03 Å 

Width: 11.15 Å 

Breadth: 5.003 Å 

L/B Ratio: 1.438 

Cartesian coordinates:

C 5.2429 -2.0537 0.0700 C -2.6072 -1.8537 -0.0710 H -2.2352 3.9884 0.1234

C 3.8674 -1.7427 -0.0939 C -1.2039 -2.0518 -0.2112 H -0.0056 4.8726 -0.2776

C 3.4000 -0.4243 0.1037 C -4.5035 -0.3280 0.2184 H 2.4130 4.4839 -0.7195

C 4.3399 0.5242 0.5921 C -5.3654 -1.4145 0.2200 H 3.3485 2.2225 -0.6770

C 5.6580 0.2016 0.7793 C -4.8631 -2.7150 0.0756 H -3.1243 -3.9573 -0.1827

C 6.1263 -1.0967 0.4899 C -3.5105 -2.9381 -0.0691 H -5.5597 -3.5601 0.0780

C 2.0074 -0.1265 -0.1220 C -2.7147 1.8940 0.1627 H -6.4442 -1.2591 0.3332

C 1.1220 -1.1937 -0.2588 C -4.1416 2.0783 0.3294 H -0.8306 -3.0817 -0.3279

C 1.6157 -2.5164 -0.4389 C -4.9870 1.0287 0.3577 H 3.3298 -3.7914 -0.6008

C 2.9504 -2.7803 -0.4140 C -0.4574 2.7548 -0.0968 H 0.8924 -3.3278 -0.6125

C 1.4800 1.2373 -0.2203 C -1.8543 2.9607 0.0739 H 4.0014 1.5393 0.8407

C 0.0716 1.4443 -0.1073 C 2.2726 2.3415 -0.4891 H 6.3605 0.9495 1.1619

C -0.8255 0.3395 -0.0603 C 1.7423 3.6415 -0.5193 H 7.1880 -1.3291 0.6201

C -0.3240 -0.9972 -0.1939 C 0.4068 3.8574 -0.2900 H 5.5806 -3.0765 -0.1336

C -2.2028 0.5597 0.0642 H -6.0661 1.1743 0.4838

C -3.1068 -0.5429 0.0737 H -4.5121 3.1050 0.4304

832
 
Table 3.408: Table of thermodynamic 

Benzo[de]naphtho[8,1,2,3-stuv]picene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

113.425 

233.611 

302.478 

S ◦

0.0 

354.683 

468.275 

527.756 

− G◦−H◦(298 K) 

T

∞

821.132 

616.128 

592.470 

H◦(T) − H◦(Tr) 

−53.466 

−46.645 

−29.570 

−16.179 

Δf H◦

495.571 

522.400 

508.142 

501.486 

Δf G◦

495.571 

570.369 

624.038 

653.782 

log Kf

∞

−297.924 

−162.979 

−136.597 

298.15 369.334 586.765 586.765 0.000 495.571 683.666 −119.773 

300 

350 

400 

450 

500 

371.869 

438.501 

500.286 

556.269 

606.317 

589.058 

651.437 

714.085 

776.302 

837.552 

586.772 

591.547 

602.950 

618.761 

637.588 

0.686 

20.962 

44.454 

70.893 

99.982 

495.352 

489.906 

485.183 

481.094 

477.547 

684.831 

716.854 

749.596 

782.898 

816.649 

−119.237 

−106.982 

−97.885 

−90.875 

−85.313 

600 

700 

800 

900 

1000 

690.203 

756.428 

809.402 

852.443 

887.894 

955.817 

1067.381 

1171.973 

1269.876 

1361.584 

680.857 

728.189 

777.197 

826.560 

875.526 

164.976 

237.434 

315.821 

398.985 

486.057 

471.768 

467.533 

464.666 

462.988 

462.338 

885.042 

954.283 

1024.018 

1094.033 

1164.192 

−77.048 

−71.208 

−66.860 

−63.495 

−60.810 

1100 

1200 

1300 

1400 

1500 

917.419 

942.229 

963.235 

981.139 

996.490 

1447.635 

1528.555 

1604.826 

1676.882 

1745.111 

923.666 

970.735 

1016.606 

1061.219 

1104.558 

576.367 

669.384 

764.686 

861.928 

960.829 

462.515 

463.379 

464.743 

466.473 

468.489 

1234.386 

1304.512 

1374.558 

1444.487 

1514.285 

−58.615 

−56.783 

−55.229 

−53.893 

−52.731 

1600 

1700 

1800 

1900 

2000 

1009.727 

1021.201 

1031.196 

1039.944 

1047.636 

1809.856 

1871.422 

1930.082 

1986.075 

2039.617 

1146.633 

1187.472 

1227.112 

1265.595 

1302.967 

1061.156 

1162.715 

1265.347 

1368.913 

1473.300 

470.658 

472.906 

475.155 

477.376 

479.513 

1583.933 

1653.416 

1722.836 

1792.075 

1861.227 

−51.709 

−50.802 

−49.994 

−49.267 

−48.609 

2100 

2200 

2300 

2400 

2500 

1054.428 

1060.451 

1065.811 

1070.600 

1074.893 

2090.899 

2140.093 

2187.352 

2232.816 

2276.609 

1339.275 

1374.566 

1408.884 

1442.273 

1474.776 

1578.410 

1684.160 

1790.478 

1897.303 

2004.582 

481.485 

483.293 

484.933 

486.330 

487.499 

1930.260 

1999.205 

2068.073 

2136.820 

2205.637 

−48.012 

−47.466 

−46.966 

−46.506 

−46.083 

2600 

2700 

2800 

2900 

3000 

1078.755 

1082.240 

1085.395 

1088.258 

1090.865 

2318.843 

2359.622 

2399.039 

2437.177 

2474.116 

1506.433 

1537.281 

1567.359 

1596.698 

1625.333 

2112.268 

2220.320 

2328.705 

2437.390 

2546.348 

488.400 

489.041 

489.393 

489.426 

489.188 

2274.285 

2342.984 

2411.686 

2480.324 

2548.995 

−45.690 

−45.327 

−44.990 

−44.675 

−44.381 

3100 

3200 

3300 

3400 

3500 

1093.243 

1095.419 

1097.414 

1099.248 

1100.937 

2509.924 

2544.668 

2578.407 

2611.196 

2643.085 

1653.294 

1680.609 

1707.306 

1733.411 

1758.949 

2655.555 

2764.990 

2874.633 

2984.467 

3094.477 

488.596 

487.694 

486.465 

484.878 

482.938 

2617.594 

2686.298 

2755.080 

2823.807 

2892.566 

−44.105 

−43.848 

−43.608 

−43.382 

−43.168 

3600 

3700 

3800 

3900 

4000 

1102.496 

1103.937 

1105.273 

1106.512 

1107.665 

2674.121 

2704.349 

2733.807 

2762.533 

2790.562 

1783.941 

1808.410 

1832.377 

1855.860 

1878.879 

3204.650 

3314.973 

3425.434 

3536.024 

3646.734 

480.671 

478.041 

475.023 

471.659 

467.932 

2961.483 

3030.484 

3099.498 

3168.537 

3237.820 

−42.969 

−42.782 

−42.605 

−42.437 

−42.281 

4100 

4200 

4300 

4400 

4500 

1108.738 

1109.739 

1110.674 

1111.548 

1112.367 

2817.927 

2844.657 

2870.780 

2896.324 

2921.313 

1901.450 

1923.590 

1945.315 

1966.640 

1987.578 

3757.554 

3868.479 

3979.500 

4090.612 

4201.808 

463.805 

459.308 

454.425 

449.166 

443.548 

3307.120 

3376.516 

3445.925 

3515.551 

3585.362 

−42.132 

−41.992 

−41.859 

−41.734 

−41.617 

4600 

4700 

4800 

4900 

5000 

1113.136 

1113.858 

1114.536 

1115.175 

1115.778 

2945.770 

2969.718 

2993.175 

3016.163 

3038.698 

2008.144 

2028.349 

2048.206 

2067.726 

2086.921 

4313.083 

4424.433 

4535.853 

4647.339 

4758.887 

437.514 

431.080 

424.296 

417.082 

409.540 

3655.314 

3725.275 

3795.494 

3865.708 

3936.278 

−41.507 

−41.401 

−41.303 

−41.208 

−41.121 

833
 
3.409. Benzo[ghi]naphtho[2,1-b]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-63-4 

Point Group: C1 

Length: 16.22 Å 

Width: 11.10 Å 

Breadth: 4.931 Å 

L/B Ratio: 1.461 

Cartesian coordinates:

C 3.4227 3.0413 0.0704 C 1.3062 1.1815 0.1219 H 6.3520 -0.5013 -0.3646

C 2.1357 3.4788 0.2127 C 1.0574 2.5546 0.2442 H 5.8580 1.9272 -0.2061

C 3.7044 1.6530 -0.0349 C -0.2872 2.9941 0.4201 H 1.3659 -3.7091 -0.0446

C 5.3219 -0.1420 -0.2584 C -1.3157 2.1054 0.3939 H 3.7210 -4.4784 -0.2757

C 5.0517 1.1856 -0.1722 C -1.8808 -1.5988 0.2448 H 5.5783 -2.8291 -0.3833

C 4.2666 -1.1114 -0.2106 C -2.1956 -0.2364 0.1063 H -0.3229 -3.1241 0.2553

C 2.1837 -2.9738 -0.0961 C -4.2141 -2.2187 0.4368 H -0.4733 4.0615 0.5861

C 3.5096 -3.4052 -0.2233 C -2.9100 -2.5790 0.4384 H -2.3379 2.4722 0.5601

C 4.5405 -2.4920 -0.2822 C -4.5835 -0.8708 0.1213 H -5.0067 -2.9493 0.6349

C 2.9336 -0.6741 -0.0845 C -3.5908 0.1067 -0.1044 H -2.6124 -3.6200 0.6103

C 2.6537 0.7287 -0.0011 C -4.0212 1.3569 -0.6079 H -3.2771 2.1149 -0.8877

C 1.8803 -1.6211 -0.0296 C -5.3550 1.6466 -0.7769 H -5.6597 2.6225 -1.1694

C 0.5025 -1.1539 0.0914 C -6.3360 0.6957 -0.4541 H -7.3955 0.9474 -0.5655

C -0.5381 -2.0436 0.2099 C -5.9524 -0.5512 -0.0233 H -6.7042 -1.3171 0.2003

C -1.1113 0.7039 0.1833 H 4.2552 3.7534 0.0390

C 0.2197 0.2460 0.1234 H 1.9153 4.5487 0.3028

834
 
Table 3.409: Table of thermodynamic data as a function of temperature for Benzo[ghi]naphtho[2,1­

b]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.431 471.662 471.662 ∞

100 113.373 356.786 822.263 −46.548 498.588 546.347 −285.376 

200 233.083 470.122 617.685 −29.513 484.291 599.818 −156.653 

250 301.885 529.478 594.073 −16.149 477.607 629.472 −131.518 

298.15 368.696 588.378 588.378 0.000 471.662 659.276 −115.500 

300 371.230 590.667 588.386 0.684 471.442 660.438 −114.990 

350 437.844 652.946 593.152 20.928 465.964 692.383 −103.330 

400 499.638 715.507 604.537 44.388 461.208 725.052 −94.680 

450 555.648 777.648 620.326 70.795 457.087 758.285 −88.018 

500 605.732 838.835 639.127 99.854 453.509 791.970 −82.735 

600 689.703 957.000 682.346 164.793 447.677 860.240 −74.889 

700 756.010 1068.494 729.629 237.206 443.396 929.366 −69.349 

800 809.055 1173.035 778.592 315.554 440.490 998.993 −65.226 

900 852.156 1270.901 827.916 398.687 438.780 1068.903 −62.036 

1000 887.655 1362.580 876.848 485.733 438.104 1138.962 −59.492 

1100 917.218 1448.611 924.957 576.020 438.260 1209.057 −57.412 

1200 942.060 1529.515 971.999 669.019 439.105 1279.086 −55.676 

1300 963.091 1605.774 1017.847 764.305 440.453 1349.036 −54.204 

1400 981.015 1677.820 1062.438 861.534 442.170 1418.872 −52.938 

1500 996.383 1746.040 1105.758 960.423 444.175 1488.577 −51.836 

1600 1009.634 1810.779 1147.816 1060.740 446.334 1558.131 −50.867 

1700 1021.119 1872.340 1188.639 1162.291 448.573 1627.523 −50.007 

1800 1031.123 1930.995 1228.265 1264.915 450.814 1696.851 −49.240 

1900 1039.880 1986.985 1266.735 1368.474 453.028 1765.998 −48.550 

2000 1047.579 2040.524 1304.096 1472.855 455.159 1835.060 −47.926 

2100 1054.377 2091.803 1340.394 1577.960 457.126 1904.002 −47.358 

2200 1060.404 2140.995 1375.674 1683.705 458.929 1972.857 −46.841 

2300 1065.768 2188.252 1409.983 1790.019 460.564 2041.635 −46.366 

2400 1070.561 2233.714 1443.364 1896.840 461.957 2110.292 −45.928 

2500 1074.858 2277.505 1475.859 2004.114 463.122 2179.020 −45.527 

2600 1078.722 2319.738 1507.509 2111.797 464.020 2247.578 −45.153 

2700 1082.210 2360.516 1538.351 2219.846 464.658 2316.188 −44.808 

2800 1085.367 2399.932 1568.422 2328.228 465.007 2384.801 −44.488 

2900 1088.232 2438.069 1597.756 2436.910 465.038 2453.349 −44.189 

3000 1090.840 2475.007 1626.385 2545.866 464.797 2521.931 −43.910 

3100 1093.221 2510.815 1654.340 2655.071 464.202 2590.441 −43.648 

3200 1095.398 2545.558 1681.651 2764.503 463.299 2659.056 −43.404 

3300 1097.395 2579.296 1708.343 2874.144 462.068 2727.749 −43.176 

3400 1099.230 2612.084 1734.444 2983.977 460.478 2796.387 −42.960 

3500 1100.920 2643.973 1759.977 3093.985 458.537 2865.057 −42.758 

3600 1102.480 2675.009 1784.965 3204.156 456.268 2933.886 −42.569 

3700 1103.922 2705.236 1809.431 3314.477 453.637 3002.798 −42.391 

3800 1105.258 2734.693 1833.394 3424.937 450.617 3071.723 −42.223 

3900 1106.499 2763.419 1856.874 3535.526 447.251 3140.673 −42.064 

4000 1107.652 2791.448 1879.889 3646.234 443.524 3209.868 −41.916 

4100 1108.725 2818.812 1902.458 3757.053 439.395 3279.079 −41.775 

4200 1109.727 2845.542 1924.595 3867.977 434.896 3348.387 −41.642 

4300 1110.662 2871.665 1946.317 3978.997 430.012 3417.707 −41.516 

4400 1111.537 2897.209 1967.639 4090.107 424.753 3487.245 −41.398 

4500 1112.357 2922.198 1988.575 4201.302 419.134 3556.967 −41.287 

4600 1113.126 2946.655 2009.138 4312.577 413.098 3626.830 −41.183 

4700 1113.848 2970.602 2029.341 4423.926 406.664 3696.703 −41.083 

4800 1114.527 2994.059 2049.196 4535.345 399.879 3766.833 −40.991 

4900 1115.167 3017.046 2068.714 4646.830 392.664 3836.960 −40.902 

5000 1115.769 3039.582 2087.907 4758.377 385.121 3907.441 −40.820 

835
 
3.410. Benzo[uv]naphtho[2,1,8,7-defg]pentacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 5869-31-8 

Point Group: Cs 

Length: 16.73 Å 

Width: 11.37 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.472 

Cartesian coordinates:

C 0.7584 1.6007 0.0000 C -1.7040 1.6557 0.0000 H 1.6819 -3.1860 0.0000

C 0.7557 -1.2251 0.0000 C -2.9236 0.9291 0.0000 H -5.0776 -3.1629 0.0000

C -0.4623 -3.3266 0.0000 C -2.9230 -0.5042 0.0000 H -2.9294 -4.4104 0.0000

C 0.7215 -2.6476 0.0000 C -1.6840 -1.2165 0.0000 H -6.3206 1.4320 0.0000

C -1.6961 -2.6201 0.0000 C 2.0110 0.9036 0.0000 H -6.3038 -1.0514 0.0000

C -4.1200 -2.6295 0.0000 C 2.0198 -0.5191 0.0000 H -0.7996 3.6060 0.0000

C -2.9408 -3.3144 0.0000 C 3.2371 -1.1933 0.0000 H -2.9695 4.8202 0.0000

C -4.1318 -1.2051 0.0000 C 3.2130 1.6072 0.0000 H -5.1148 3.5625 0.0000

C -5.3760 0.8761 0.0000 C 4.4382 0.9267 0.0000 H 3.2403 -2.2952 0.0000

C -5.3669 -0.4824 0.0000 C 4.4501 -0.4912 0.0000 H 3.2047 2.7042 0.0000

C -4.1511 1.6189 0.0000 C 5.7061 -1.1753 0.0000 H 5.7055 -2.2711 0.0000

C -1.7448 3.0414 0.0000 C 6.8734 -0.4734 0.0000 H 7.8378 -0.9919 0.0000

C -2.9687 3.7251 0.0000 C 6.8616 0.9493 0.0000 H 7.8172 1.4836 0.0000

C -4.1569 3.0303 0.0000 C 5.6828 1.6316 0.0000 H 5.6640 2.7273 0.0000

C -0.4440 -0.5104 0.0000 H 0.7670 2.7032 0.0000

C -0.4321 0.9339 0.0000 H -0.4796 -4.4224 0.0000

836
 
Table 3.410: Table of thermodynamic 

Benzo[uv]naphtho[2,1,8,7-defg]pentacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

113.959 

233.327 

302.038 

S ◦

0.0 

357.754 

471.382 

530.782 

− G◦−H◦(298 K) 

T

∞

823.781 

619.020 

595.398 

H◦(T) − H◦(Tr) 

−53.520 

−46.603 

−29.528 

−16.154 

Δf H◦

462.219 

489.090 

474.834 

468.159 

Δf G◦

462.219 

536.753 

590.108 

619.699 

log Kf

∞

−280.365 

−154.117 

−129.476 

298.15 368.754 589.702 589.702 0.000 462.219 649.439 −113.777 

300 

350 

400 

450 

500 

371.284 

437.788 

499.479 

555.408 

605.438 

591.991 

654.270 

716.816 

778.934 

840.092 

589.709 

594.475 

605.860 

621.646 

640.443 

0.685 

20.928 

44.382 

70.779 

99.825 

462.000 

456.521 

451.760 

447.629 

444.038 

650.599 

682.478 

715.080 

748.249 

781.870 

−113.277 

−101.852 

−93.378 

−86.853 

−81.680 

600 

700 

800 

900 

1000 

689.367 

755.691 

808.776 

851.923 

887.467 

958.199 

1069.642 

1174.143 

1271.979 

1363.636 

683.646 

730.911 

779.855 

829.160 

878.074 

164.732 

237.112 

315.430 

398.537 

485.562 

438.173 

433.859 

430.923 

429.188 

428.491 

850.017 

919.026 

988.540 

1058.342 

1128.293 

−73.999 

−68.577 

−64.544 

−61.423 

−58.935 

1100 

1200 

1300 

1400 

1500 

917.068 

941.941 

962.998 

980.942 

996.326 

1449.650 

1530.543 

1606.793 

1678.833 

1747.049 

926.166 

973.194 

1019.028 

1063.608 

1106.917 

575.833 

668.818 

764.094 

861.314 

960.197 

428.630 

429.462 

430.799 

432.508 

434.506 

1198.284 

1268.210 

1338.058 

1407.791 

1477.395 

−56.901 

−55.203 

−53.763 

−52.524 

−51.446 

1600 

1700 

1800 

1900 

2000 

1009.589 

1021.084 

1031.097 

1039.859 

1047.563 

1811.784 

1873.343 

1931.996 

1987.985 

2041.523 

1148.966 

1189.780 

1229.398 

1267.862 

1305.216 

1060.509 

1162.056 

1264.676 

1368.234 

1472.613 

436.660 

438.895 

441.134 

443.345 

445.474 

1546.849 

1616.140 

1685.369 

1754.416 

1823.377 

−50.498 

−49.657 

−48.907 

−48.231 

−47.621 

2100 

2200 

2300 

2400 

2500 

1054.364 

1060.395 

1065.762 

1070.556 

1074.855 

2092.801 

2141.992 

2189.249 

2234.711 

2278.502 

1341.508 

1376.783 

1411.087 

1444.464 

1476.955 

1577.716 

1683.460 

1789.773 

1896.593 

2003.868 

447.440 

449.241 

450.876 

452.269 

453.433 

1892.220 

1960.975 

2029.653 

2098.210 

2166.838 

−47.065 

−46.559 

−46.094 

−45.665 

−45.273 

2600 

2700 

2800 

2900 

3000 

1078.721 

1082.209 

1085.367 

1088.233 

1090.842 

2320.735 

2361.513 

2400.928 

2439.066 

2476.004 

1508.601 

1539.439 

1569.507 

1598.837 

1627.464 

2111.550 

2219.599 

2327.981 

2436.663 

2545.619 

454.331 

454.969 

455.318 

455.348 

455.108 

2235.297 

2303.807 

2372.320 

2440.769 

2509.251 

−44.907 

−44.569 

−44.255 

−43.962 

−43.689 

3100 

3200 

3300 

3400 

3500 

1093.222 

1095.400 

1097.397 

1099.232 

1100.922 

2511.811 

2546.555 

2580.293 

2613.081 

2644.970 

1655.417 

1682.725 

1709.415 

1735.513 

1761.044 

2654.824 

2764.257 

2873.898 

2983.731 

3093.739 

454.513 

453.610 

452.379 

450.790 

448.849 

2577.661 

2646.177 

2714.770 

2783.308 

2851.879 

−43.432 

−43.194 

−42.970 

−42.759 

−42.561 

3600 

3700 

3800 

3900 

4000 

1102.482 

1103.925 

1105.261 

1106.501 

1107.655 

2676.006 

2706.233 

2735.691 

2764.417 

2792.445 

1786.031 

1810.495 

1834.456 

1857.934 

1880.948 

3203.911 

3314.232 

3424.692 

3535.281 

3645.989 

446.580 

443.949 

440.929 

437.564 

433.837 

2920.608 

2989.420 

3058.245 

3127.096 

3196.191 

−42.376 

−42.202 

−42.038 

−41.882 

−41.737 

4100 

4200 

4300 

4400 

4500 

1108.728 

1109.730 

1110.665 

1111.540 

1112.360 

2819.810 

2846.539 

2872.663 

2898.207 

2923.196 

1903.515 

1925.651 

1947.372 

1968.692 

1989.627 

3756.809 

3867.733 

3978.753 

4089.864 

4201.059 

429.708 

425.210 

420.326 

415.067 

409.448 

3265.303 

3334.510 

3403.731 

3473.169 

3542.791 

−41.600 

−41.470 

−41.346 

−41.231 

−41.123 

4600 

4700 

4800 

4900 

5000 

1113.129 

1113.851 

1114.530 

1115.169 

1115.772 

2947.653 

2971.600 

2995.057 

3018.045 

3040.580 

2010.189 

2030.390 

2050.244 

2069.761 

2088.953 

4312.334 

4423.683 

4535.103 

4646.588 

4758.135 

403.413 

396.979 

390.194 

382.979 

375.437 

3612.555 

3682.328 

3752.358 

3822.385 

3892.766 

−41.021 

−40.924 

−40.833 

−40.746 

−40.667 

837
 
3.411. Benzo[pqr]naphtho[2,1,8-def]picene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 100684-90-0 

Point Group: C1 

Length: 16.12 Å 

Width: 11.06 Å 

Breadth: 4.995 Å 

L/B Ratio: 1.457 

Cartesian coordinates:

C 5.1056 -1.3075 -0.1467 C -0.4208 2.0484 0.2558 H 0.1358 -2.9440 0.8097

C 5.3836 0.0026 -0.3335 C -1.7597 1.6864 0.2715 H 1.9947 -4.5334 0.9406

C 3.7572 -1.7515 0.0896 C -2.7972 2.6665 0.4812 H 4.3190 -3.8203 0.4113

C 1.1480 -2.5848 0.5786 C -4.1019 2.3208 0.4353 H 5.6718 2.6768 -0.5259

C 2.2018 -3.4954 0.6593 C -4.4961 0.9624 0.1547 H 3.8525 4.3604 -0.3383

C 3.4951 -3.0985 0.3821 C -5.8416 0.5979 0.0821 H 1.5069 3.6424 0.0040

C 4.3380 0.9888 -0.2783 C -6.1997 -0.7157 -0.2069 H -0.1428 3.1107 0.3480

C 4.6346 2.3568 -0.3757 C -5.2280 -1.6792 -0.4343 H -2.4924 3.7001 0.6820

C 3.6214 3.2921 -0.2712 C -3.4947 -0.0151 -0.0571 H -4.8916 3.0621 0.6025

C 2.3014 2.8856 -0.0811 C -3.8717 -1.3394 -0.3646 H -6.6183 1.3521 0.2525

C 2.6969 -0.8220 0.0501 C -2.8351 -2.2993 -0.6209 H -7.2590 -0.9887 -0.2589

C 3.0025 0.5729 -0.0977 C -1.5293 -1.9662 -0.4986 H -5.5163 -2.7096 -0.6710

C 1.9714 1.5337 -0.0041 C -1.0982 -0.6470 -0.1078 H -3.1308 -3.3088 -0.9296

C 1.3548 -1.2552 0.2138 C -2.1061 0.3344 0.0364 H -0.7624 -2.7199 -0.7249

C 0.2652 -0.2880 0.0717 H 5.9000 -2.0625 -0.1664

C 0.5885 1.0858 0.1230 H 6.4088 0.3448 -0.5158

838
 
Table 3.411: Table of thermodynamic data as a function of temperature for Benzo[pqr]naphtho[2,1,8­

def]picene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.400 481.062 481.062 ∞

100 112.794 357.418 822.749 −46.533 508.003 555.699 −290.261 

200 233.053 470.499 618.157 −29.532 493.672 609.124 −159.084 

250 302.100 529.876 594.527 −16.163 486.993 638.759 −133.459 

298.15 369.042 588.827 588.827 0.000 481.062 668.542 −117.123 

300 371.579 591.118 588.834 0.685 480.843 669.704 −116.603 

350 438.250 653.456 593.605 20.948 475.384 701.625 −104.710 

400 500.054 716.072 605.001 44.428 470.648 734.267 −95.883 

450 556.051 778.261 620.804 70.856 466.548 767.470 −89.084 

500 606.111 839.489 639.621 99.934 462.990 801.123 −83.691 

600 690.022 957.719 682.871 164.908 457.192 869.325 −75.680 

700 756.273 1069.258 730.185 237.351 452.940 938.377 −70.021 

800 809.271 1173.830 779.177 315.723 450.058 1007.925 −65.809 

900 852.332 1271.719 828.525 398.875 448.368 1077.755 −62.550 

1000 887.800 1363.416 877.479 485.937 447.709 1147.731 −59.950 

1100 917.339 1449.459 925.607 576.237 447.877 1217.742 −57.825 

1200 942.161 1530.373 972.667 669.248 448.733 1287.686 −56.050 

1300 963.176 1606.639 1018.529 764.543 450.091 1357.550 −54.546 

1400 981.088 1678.691 1063.134 861.780 451.815 1427.298 −53.252 

1500 996.446 1746.916 1106.465 960.676 453.827 1496.916 −52.126 

1600 1009.688 1811.658 1148.534 1060.998 455.992 1566.383 −51.136 

1700 1021.166 1873.222 1189.367 1162.555 458.236 1635.686 −50.257 

1800 1031.165 1931.880 1229.001 1265.182 460.482 1704.926 −49.475 

1900 1039.917 1987.872 1267.479 1368.746 462.700 1773.985 −48.769 

2000 1047.612 2041.413 1304.847 1473.131 464.834 1842.957 −48.132 

2100 1054.406 2092.694 1341.151 1578.238 466.804 1911.811 −47.553 

2200 1060.430 2141.886 1376.438 1683.986 468.610 1980.577 −47.024 

2300 1065.793 2189.145 1410.753 1790.302 470.248 2049.265 −46.539 

2400 1070.583 2234.608 1444.139 1897.126 471.644 2117.833 −46.092 

2500 1074.878 2278.400 1476.639 2004.403 472.810 2186.471 −45.683 

2600 1078.741 2320.634 1508.293 2112.087 473.711 2254.940 −45.301 

2700 1082.227 2361.412 1539.139 2220.138 474.350 2323.461 −44.949 

2800 1085.383 2400.828 1569.214 2328.521 474.701 2391.984 −44.622 

2900 1088.247 2438.967 1598.551 2437.205 474.733 2460.442 −44.316 

3000 1090.854 2475.904 1627.184 2546.162 474.494 2528.935 −44.032 

3100 1093.233 2511.713 1655.142 2655.368 473.900 2597.354 −43.764 

3200 1095.410 2546.456 1682.456 2764.802 472.998 2665.880 −43.515 

3300 1097.406 2580.195 1709.151 2874.444 471.768 2734.483 −43.282 

3400 1099.240 2612.983 1735.255 2984.278 470.180 2803.031 −43.062 

3500 1100.930 2644.872 1760.790 3094.287 468.239 2871.611 −42.856 

3600 1102.489 2675.909 1785.781 3204.459 465.971 2940.350 −42.662 

3700 1103.931 2706.136 1810.249 3314.781 463.341 3009.172 −42.481 

3800 1105.267 2735.593 1834.214 3425.242 460.322 3078.007 −42.309 

3900 1106.506 2764.319 1857.696 3535.831 456.957 3146.867 −42.147 

4000 1107.659 2792.349 1880.713 3646.540 453.230 3215.972 −41.995 

4100 1108.732 2819.713 1903.283 3757.360 449.102 3285.093 −41.852 

4200 1109.734 2846.443 1925.423 3868.284 444.604 3354.311 −41.716 

4300 1110.669 2872.566 1947.147 3979.305 439.721 3423.541 −41.587 

4400 1111.543 2898.110 1968.470 4090.416 434.462 3492.989 −41.466 

4500 1112.363 2923.099 1989.408 4201.612 428.844 3562.621 −41.353 

4600 1113.132 2947.556 2009.972 4312.887 422.809 3632.394 −41.246 

4700 1113.853 2971.503 2030.176 4424.237 416.374 3702.176 −41.144 

4800 1114.532 2994.961 2050.032 4535.656 409.590 3772.217 −41.049 

4900 1115.171 3017.948 2069.552 4647.142 402.376 3842.253 −40.958 

5000 1115.774 3040.484 2088.746 4758.689 394.833 3912.644 −40.874 

839
 
3.412. Benzo[a]naphtho[7,8,1,2,3-pqrst]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-78-1 

Point Group: C1 

Length: 16.27 Å 

Width: 10.96 Å 

Breadth: 4.983 Å 

L/B Ratio: 1.485 

Cartesian coordinates:

C 3.1102 1.9642 -0.6219 C -1.7393 -3.4066 -0.3019 H -6.2478 -1.1228 -0.3468

C 3.3702 0.6686 -0.1137 C -0.4142 -3.6229 -0.2128 H -4.3358 -2.6837 -0.3992

C 4.7166 0.3455 0.1611 C -1.8836 0.3304 0.0734 H -2.4419 -4.2371 -0.4368

C 5.7271 1.3292 0.0590 C -3.2911 0.5589 0.0340 H -0.0017 -4.6372 -0.2670

C 5.4258 2.5958 -0.3776 C -4.1730 -0.5279 -0.1492 H 2.2475 -3.7842 0.1778

C 4.1062 2.9032 -0.7480 C -3.6393 -1.8464 -0.2680 H 1.0431 2.0500 0.4589

C 5.0853 -0.9989 0.4862 C -3.8028 1.8740 0.1833 H -0.8420 3.5736 0.6088

C 4.1552 -1.9819 0.4490 C -5.1748 2.0821 0.1301 H -3.2868 3.9677 0.5219

C 2.7766 -1.6753 0.2039 C -6.0445 1.0028 -0.0646 H 4.4335 -3.0272 0.6277

C 2.3480 -0.3465 0.0557 C -5.5597 -0.2827 -0.1999 H 6.1329 -1.2161 0.7240

C 1.8624 -2.7581 0.1224 C -0.9862 1.4207 0.2662 H 6.7576 1.0616 0.3199

C 0.5212 -2.5283 -0.0461 C 0.3739 1.1963 0.2781 H 6.2050 3.3604 -0.4580

C 0.0311 -1.1843 -0.0174 C -2.8725 2.9608 0.3957 H 3.8769 3.8980 -1.1442

C 0.9277 -0.0951 0.0834 C -1.5411 2.7460 0.4414 H 2.0933 2.2276 -0.9428

C -1.3740 -0.9674 -0.0543 H -5.5808 3.0937 0.2424

C -2.2874 -2.0678 -0.2122 H -7.1234 1.1865 -0.1062

840
 
Table 3.412: Table of thermodynamic 

Benzo[a]naphtho[7,8,1,2,3-pqrst]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

112.983 

233.857 

303.055 

S ◦

0.0 

355.501 

468.929 

528.504 

− G◦−H◦(298 K) 

T

∞

822.293 

617.049 

593.347 

H◦(T) − H◦(Tr) 

−53.512 

−46.679 

−29.624 

−16.211 

Δf H◦

490.595 

517.390 

503.113 

496.478 

Δf G◦

490.595 

565.277 

618.878 

648.587 

log Kf

∞

−295.265 

−161.631 

−135.512 

298.15 370.070 587.630 587.630 0.000 490.595 678.432 −118.856 

300 

350 

400 

450 

500 

372.609 

439.289 

501.059 

556.999 

606.994 

589.927 

652.425 

715.178 

777.483 

838.808 

587.637 

592.421 

603.845 

619.684 

638.540 

0.687 

21.002 

44.533 

71.010 

100.134 

490.378 

484.971 

480.286 

476.235 

472.723 

679.596 

711.573 

744.262 

777.508 

811.197 

−118.326 

−106.194 

−97.189 

−90.249 

−84.743 

600 

700 

800 

900 

1000 

690.784 

756.938 

809.861 

852.865 

888.286 

957.187 

1068.836 

1173.492 

1271.447 

1363.197 

681.870 

729.259 

778.319 

827.729 

876.738 

165.190 

237.703 

316.138 

399.346 

486.459 

467.007 

462.827 

460.007 

458.373 

457.764 

879.459 

948.558 

1018.145 

1088.005 

1158.005 

−76.562 

−70.781 

−66.477 

−63.145 

−60.487 

1100 

1200 

1300 

1400 

1500 

917.784 

942.569 

963.553 

981.435 

996.766 

1449.285 

1530.236 

1606.533 

1678.612 

1746.860 

924.916 

972.020 

1017.922 

1062.564 

1105.929 

576.806 

669.859 

765.194 

862.466 

961.396 

457.979 

458.878 

460.275 

462.036 

464.081 

1228.036 

1297.995 

1367.871 

1437.629 

1507.253 

−58.313 

−56.499 

−54.961 

−53.637 

−52.486 

1600 

1700 

1800 

1900 

2000 

1009.984 

1021.440 

1031.419 

1040.152 

1047.830 

1811.622 

1873.204 

1931.876 

1987.882 

2041.434 

1148.029 

1188.890 

1228.550 

1267.052 

1304.442 

1061.749 

1163.334 

1265.988 

1369.576 

1473.983 

466.276 

468.549 

470.821 

473.063 

475.220 

1576.725 

1646.031 

1715.272 

1784.330 

1853.301 

−51.474 

−50.575 

−49.775 

−49.054 

−48.402 

2100 

2200 

2300 

2400 

2500 

1054.609 

1060.620 

1065.969 

1070.748 

1075.032 

2092.725 

2141.927 

2189.194 

2234.664 

2278.462 

1340.767 

1376.072 

1410.405 

1443.808 

1476.323 

1579.112 

1684.880 

1791.214 

1898.054 

2005.347 

477.211 

479.037 

480.693 

482.105 

483.288 

1922.152 

1990.914 

2059.598 

2128.161 

2196.793 

−47.810 

−47.269 

−46.774 

−46.317 

−45.899 

2600 

2700 

2800 

2900 

3000 

1078.886 

1082.363 

1085.511 

1088.367 

1090.968 

2320.702 

2361.486 

2400.907 

2439.049 

2475.991 

1507.992 

1538.852 

1568.939 

1598.289 

1626.933 

2113.046 

2221.112 

2329.508 

2438.204 

2547.173 

484.204 

484.857 

485.221 

485.265 

485.038 

2265.255 

2333.769 

2402.284 

2470.735 

2539.219 

−45.509 

−45.149 

−44.814 

−44.502 

−44.211 

3100 

3200 

3300 

3400 

3500 

1093.341 

1095.511 

1097.502 

1099.331 

1101.016 

2511.803 

2546.550 

2580.292 

2613.083 

2644.974 

1654.903 

1682.227 

1708.932 

1735.045 

1760.589 

2656.390 

2765.834 

2875.487 

2985.329 

3095.348 

484.455 

483.564 

482.344 

480.765 

478.833 

2607.630 

2676.146 

2744.739 

2813.277 

2881.848 

−43.937 

−43.683 

−43.445 

−43.220 

−43.008 

3600 

3700 

3800 

3900 

4000 

1102.571 

1104.009 

1105.341 

1106.578 

1107.727 

2676.013 

2706.242 

2735.702 

2764.430 

2792.461 

1785.588 

1810.064 

1834.037 

1857.527 

1880.551 

3205.528 

3315.858 

3426.327 

3536.923 

3647.639 

476.573 

473.951 

470.940 

467.582 

463.862 

2950.576 

3019.388 

3088.212 

3157.061 

3226.155 

−42.811 

−42.625 

−42.450 

−42.283 

−42.128 

4100 

4200 

4300 

4400 

4500 

1108.797 

1109.796 

1110.728 

1111.600 

1112.418 

2819.827 

2846.558 

2872.683 

2898.229 

2923.219 

1903.128 

1925.273 

1947.004 

1968.333 

1989.276 

3758.466 

3869.396 

3980.423 

4091.540 

4202.741 

459.741 

455.249 

450.372 

445.119 

439.506 

3295.265 

3364.471 

3433.689 

3503.125 

3572.745 

−41.981 

−41.842 

−41.710 

−41.587 

−41.470 

4600 

4700 

4800 

4900 

5000 

1113.184 

1113.904 

1114.581 

1115.218 

1115.819 

2947.677 

2971.625 

2995.084 

3018.072 

3040.609 

2009.846 

2030.056 

2049.917 

2069.441 

2088.640 

4314.022 

4425.377 

4536.801 

4648.291 

4759.843 

433.477 

427.048 

420.268 

413.058 

405.521 

3642.507 

3712.277 

3782.305 

3852.329 

3922.707 

−41.361 

−41.256 

−41.159 

−41.065 

−40.979 

841
 
3.413. Benzo[st]naphtho[2,1,8,7-defg]pentacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 14258-76-5 

Point Group: Cs 

Length: 16.59 Å 

Width: 11.14 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.489 

Cartesian coordinates:

C 0.2574 -2.6553 0.0000 C -4.4758 -0.8392 0.0000 H 1.7384 3.4684 0.0000

C -0.9864 -3.2422 0.0000 C -4.5690 -2.2736 0.0000 H -0.3101 4.8793 0.0000

C 0.4039 -1.2528 0.0000 C -3.4540 -3.0423 0.0000 H -2.5635 3.8154 0.0000

C 0.6477 1.6040 0.0000 C -2.1475 -2.4450 0.0000 H -4.1860 3.0452 0.0000

C 0.7425 2.9996 0.0000 C 1.8489 0.7763 0.0000 H -6.4230 1.9596 0.0000

C -0.3992 3.7880 0.0000 C 1.7280 -0.6444 0.0000 H -6.6178 -0.5184 0.0000

C -1.6539 3.1953 0.0000 C 2.8703 -1.4261 0.0000 H -5.5671 -2.7265 0.0000

C -0.7383 -0.4440 0.0000 C 3.1072 1.3527 0.0000 H -3.5222 -4.1362 0.0000

C -0.6251 0.9974 0.0000 C 4.2744 0.5622 0.0000 H 2.7774 -2.5241 0.0000

C -1.7838 1.8034 0.0000 C 4.1544 -0.8448 0.0000 H 3.2019 2.4506 0.0000

C -3.1031 1.1836 0.0000 C 5.3345 -1.6443 0.0000 H 5.2322 -2.7353 0.0000

C -4.2666 1.9472 0.0000 C 6.5655 -1.0536 0.0000 H 7.4759 -1.6620 0.0000

C -5.5220 1.3373 0.0000 C 6.6860 0.3599 0.0000 H 7.6862 0.8054 0.0000

C -5.6316 -0.0404 0.0000 C 5.5727 1.1504 0.0000 H 5.6566 2.2430 0.0000

C -2.0236 -1.0444 0.0000 H 1.1648 -3.2789 0.0000

C -3.2049 -0.2280 0.0000 H -1.0840 -4.3338 0.0000

842
 
Table 3.413: Table of thermodynamic data as a function of temperature for Benzo[st]naphtho[2,1,8,7­

defg]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.966 454.980 454.980 ∞

100 115.935 368.659 836.102 −46.744 481.710 528.282 −275.940 

200 233.900 483.226 630.936 −29.542 467.580 580.486 −151.604 

250 302.139 542.698 607.308 −16.153 460.922 609.482 −127.342 

298.15 368.626 601.613 601.613 0.000 454.980 638.649 −111.886 

300 371.151 603.901 601.620 0.684 454.761 639.786 −111.394 

350 437.576 666.153 606.385 20.919 449.273 671.071 −100.150 

400 499.267 728.670 617.764 44.362 444.501 703.080 −91.811 

450 555.225 790.765 633.544 70.749 440.360 735.656 −85.391 

500 605.287 851.905 652.333 99.786 436.761 768.686 −80.302 

600 689.256 969.989 695.521 164.681 430.883 835.653 −72.749 

700 755.585 1081.415 742.773 237.050 426.558 903.484 −67.417 

800 808.657 1185.901 791.705 315.357 423.611 971.822 −63.452 

900 851.784 1283.722 840.999 398.451 421.863 1040.448 −60.385 

1000 887.310 1375.363 889.902 485.461 421.152 1109.226 −57.939 

1100 916.899 1461.363 937.985 575.716 421.274 1178.045 −55.940 

1200 941.764 1542.240 985.003 668.684 422.088 1246.800 −54.271 

1300 962.818 1618.476 1030.828 763.942 423.408 1315.479 −52.856 

1400 980.763 1690.502 1075.399 861.144 425.098 1384.045 −51.638 

1500 996.150 1758.706 1118.700 960.009 427.079 1452.483 −50.579 

1600 1009.418 1823.430 1160.740 1060.303 429.216 1520.772 −49.647 

1700 1020.919 1884.979 1201.547 1161.834 431.434 1588.899 −48.820 

1800 1030.939 1943.623 1241.157 1264.438 433.656 1656.964 −48.083 

1900 1039.708 1999.603 1279.613 1367.980 435.852 1724.849 −47.418 

2000 1047.419 2053.133 1316.961 1472.344 437.967 1792.648 −46.818 

2100 1054.228 2104.405 1353.246 1577.434 439.918 1860.331 −46.272 

2200 1060.266 2153.590 1388.515 1683.164 441.707 1927.926 −45.774 

2300 1065.640 2200.841 1422.813 1789.465 443.329 1995.444 −45.317 

2400 1070.441 2246.298 1456.184 1896.273 444.710 2062.843 −44.896 

2500 1074.745 2290.084 1488.670 2003.536 445.863 2130.312 −44.510 

2600 1078.617 2332.313 1520.310 2111.208 446.750 2197.613 −44.150 

2700 1082.111 2373.087 1551.144 2219.247 447.378 2264.965 −43.817 

2800 1085.274 2412.499 1581.207 2327.619 447.717 2332.321 −43.509 

2900 1088.145 2450.634 1610.533 2436.292 447.739 2399.613 −43.221 

3000 1090.758 2487.568 1639.155 2545.239 447.490 2466.939 −42.952 

3100 1093.142 2523.374 1667.104 2654.436 446.886 2534.192 −42.700 

3200 1095.324 2558.114 1694.408 2763.861 445.975 2601.552 −42.465 

3300 1097.325 2591.850 1721.094 2873.495 444.737 2668.989 −42.246 

3400 1099.163 2624.636 1747.189 2983.320 443.141 2736.372 −42.038 

3500 1100.857 2656.523 1772.717 3093.323 441.193 2803.787 −41.843 

3600 1102.420 2687.558 1797.700 3203.487 438.918 2871.360 −41.661 

3700 1103.865 2717.783 1822.160 3313.803 436.281 2939.018 −41.491 

3800 1105.204 2747.239 1846.119 3424.257 433.255 3006.688 −41.329 

3900 1106.447 2775.963 1869.594 3534.840 429.885 3074.384 −41.176 

4000 1107.602 2803.991 1892.605 3645.543 426.152 3142.325 −41.034 

4100 1108.678 2831.354 1915.169 3756.358 422.018 3210.282 −40.899 

4200 1109.682 2858.082 1937.302 3867.277 417.515 3278.335 −40.771 

4300 1110.619 2884.205 1959.021 3978.292 412.627 3346.401 −40.650 

4400 1111.496 2909.748 1980.339 4089.398 407.363 3414.685 −40.537 

4500 1112.317 2934.735 2001.271 4200.590 401.740 3483.154 −40.431 

4600 1113.088 2959.191 2021.831 4311.860 395.701 3551.763 −40.331 

4700 1113.812 2983.138 2042.030 4423.206 389.262 3620.382 −40.235 

4800 1114.492 3006.594 2061.882 4534.621 382.474 3689.259 −40.146 

4900 1115.133 3029.581 2081.397 4646.103 375.255 3758.132 −40.061 

5000 1115.737 3052.116 2100.587 4757.646 367.709 3827.360 −39.983 

843
 
3.414. Benzo[qr]naphtho[2,1,8,7-fghi]pentacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 190-87-4 

Point Group: Cs 

Length: 16.59 Å 

Width: 11.13 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.490 

Cartesian coordinates:

C 2.1711 2.7307 0.0000 C -1.3353 -0.9936 0.0000 H -0.8743 -3.6421 0.0000

C 0.9574 3.3620 0.0000 C -2.5019 -1.7157 0.0000 H 1.3390 -4.7785 0.0000

C -0.0333 -1.6568 0.0000 C -2.6249 1.0971 0.0000 H 3.4359 -3.4363 0.0000

C 0.0522 -3.0474 0.0000 C -1.3893 0.4400 0.0000 H 4.9332 -2.4704 0.0000

C 1.2907 -3.6847 0.0000 C -0.1779 1.2038 0.0000 H 7.0223 -1.1192 0.0000

C 2.4542 -2.9385 0.0000 C -0.2414 2.6074 0.0000 H 6.8981 1.3657 0.0000

C 1.0909 0.5542 0.0000 C -1.5131 3.2559 0.0000 H 4.6856 2.5019 0.0000

C 1.1538 -0.8880 0.0000 C -2.6596 2.5252 0.0000 H -2.4638 -2.8172 0.0000

C 2.4044 -1.5355 0.0000 C -3.7705 -1.0718 0.0000 H -1.5441 4.3515 0.0000

C 2.2610 1.3158 0.0000 C -3.8420 0.3339 0.0000 H -3.6461 3.0141 0.0000

C 3.5542 0.6566 0.0000 C -5.1158 0.9550 0.0000 H -5.1596 2.0548 0.0000

C 3.6245 -0.7468 0.0000 C -6.2615 0.2014 0.0000 H -7.2434 0.6858 0.0000

C 4.8873 -1.3705 0.0000 C -6.1868 -1.2069 0.0000 H -7.1120 -1.7923 0.0000

C 6.0463 -0.6232 0.0000 C -4.9669 -1.8333 0.0000 H -4.9001 -2.9271 0.0000

C 5.9763 0.7750 0.0000 H 3.1050 3.3136 0.0000

C 4.7488 1.4031 0.0000 H 0.8974 4.4564 0.0000

844
 
Table 3.414: Table of thermodynamic 

Benzo[qr]naphtho[2,1,8,7-fghi]pentacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.524 

233.957 

301.889 

S ◦

0.0 

365.028 

479.875 

539.326 

− G◦−H◦(298 K) 

T

∞

832.619 

627.473 

603.867 

H◦(T) − H◦(Tr) 

−53.958 

−46.759 

−29.520 

−16.135 

Δf H◦

456.048 

482.763 

468.671 

462.007 

Δf G◦

456.048 

529.698 

582.247 

611.411 

log Kf

∞

−276.680 

−152.064 

−127.745 

298.15 368.173 598.178 598.178 0.000 456.048 640.741 −112.253 

300 

350 

400 

450 

500 

370.691 

436.998 

498.634 

554.577 

604.646 

600.463 

662.634 

725.070 

787.089 

848.161 

598.185 

602.944 

614.308 

630.067 

648.833 

0.683 

20.892 

44.305 

70.660 

99.664 

455.828 

450.314 

445.511 

441.338 

437.707 

641.885 

673.343 

705.530 

738.288 

771.504 

−111.760 

−100.489 

−92.131 

−85.696 

−80.597 

600 

700 

800 

900 

1000 

688.653 

755.023 

808.131 

851.291 

886.847 

966.131 

1077.468 

1181.881 

1279.642 

1371.233 

691.971 

739.172 

788.056 

837.305 

886.167 

164.496 

236.807 

315.060 

398.103 

485.066 

431.767 

427.384 

424.382 

422.583 

421.824 

838.851 

907.073 

975.809 

1044.840 

1114.029 

−73.027 

−67.685 

−63.712 

−60.640 

−58.190 

1100 

1200 

1300 

1400 

1500 

916.464 

941.357 

962.438 

980.408 

995.820 

1457.189 

1538.030 

1614.234 

1686.233 

1754.413 

934.212 

981.195 

1026.988 

1071.529 

1114.803 

575.275 

668.201 

763.420 

860.585 

959.416 

421.901 

422.674 

423.954 

425.608 

427.554 

1183.263 

1252.438 

1321.539 

1390.531 

1459.396 

−56.187 

−54.516 

−53.099 

−51.880 

−50.820 

1600 

1700 

1800 

1900 

2000 

1009.111 

1020.634 

1030.673 

1039.461 

1047.189 

1819.117 

1880.648 

1939.276 

1995.242 

2048.760 

1156.818 

1197.601 

1237.189 

1275.625 

1312.954 

1059.679 

1161.180 

1263.756 

1367.272 

1471.613 

429.659 

431.848 

434.042 

436.213 

438.303 

1528.115 

1596.675 

1665.174 

1733.494 

1801.730 

−49.887 

−49.059 

−48.321 

−47.656 

−47.055 

2100 

2200 

2300 

2400 

2500 

1054.013 

1060.064 

1065.451 

1070.264 

1074.579 

2100.021 

2149.197 

2196.439 

2241.888 

2285.668 

1349.221 

1384.474 

1418.756 

1452.113 

1484.585 

1576.680 

1682.390 

1788.671 

1895.461 

2002.707 

440.232 

442.000 

443.603 

444.965 

446.101 

1869.851 

1937.885 

2005.843 

2073.682 

2141.592 

−46.509 

−46.010 

−45.553 

−45.132 

−44.745 

2600 

2700 

2800 

2900 

3000 

1078.461 

1081.965 

1085.136 

1088.015 

1090.635 

2327.890 

2368.659 

2408.065 

2446.195 

2483.125 

1516.212 

1547.034 

1577.085 

1606.401 

1635.013 

2110.362 

2218.387 

2326.744 

2435.404 

2544.339 

446.973 

447.585 

447.911 

447.918 

447.657 

2209.335 

2277.130 

2344.929 

2412.665 

2480.435 

−44.385 

−44.053 

−43.744 

−43.456 

−43.187 

3100 

3200 

3300 

3400 

3500 

1093.026 

1095.214 

1097.221 

1099.065 

1100.763 

2518.927 

2553.664 

2587.397 

2620.180 

2652.064 

1662.951 

1690.246 

1716.924 

1743.010 

1768.530 

2653.524 

2762.937 

2872.560 

2982.376 

3092.368 

447.042 

446.120 

444.871 

443.264 

441.307 

2548.133 

2615.937 

2683.819 

2751.647 

2819.508 

−42.935 

−42.700 

−42.480 

−42.273 

−42.078 

3600 

3700 

3800 

3900 

4000 

1102.331 

1103.780 

1105.123 

1106.370 

1107.529 

2683.096 

2713.318 

2742.772 

2771.495 

2799.520 

1793.505 

1817.959 

1841.910 

1865.379 

1888.383 

3202.524 

3312.831 

3423.277 

3533.852 

3644.548 

439.022 

436.377 

433.343 

429.964 

426.224 

2887.528 

2955.632 

3023.749 

3091.891 

3160.279 

−41.896 

−41.725 

−41.563 

−41.410 

−41.268 

4100 

4200 

4300 

4400 

4500 

1108.608 

1109.614 

1110.555 

1111.434 

1112.258 

2826.881 

2853.608 

2879.729 

2905.271 

2930.257 

1910.941 

1933.069 

1954.781 

1976.094 

1997.021 

3755.355 

3866.267 

3977.276 

4088.376 

4199.561 

422.083 

417.573 

412.678 

407.408 

401.779 

3228.683 

3297.184 

3365.697 

3434.429 

3503.345 

−41.133 

−41.006 

−40.884 

−40.771 

−40.665 

4600 

4700 

4800 

4900 

5000 

1113.031 

1113.757 

1114.440 

1115.082 

1115.688 

2954.712 

2978.657 

3002.112 

3025.098 

3047.632 

2017.576 

2037.771 

2057.617 

2077.128 

2096.314 

4310.826 

4422.165 

4533.576 

4645.052 

4756.591 

395.734 

389.290 

382.496 

375.272 

367.721 

3572.403 

3641.470 

3710.795 

3780.116 

3849.792 

−40.565 

−40.470 

−40.381 

−40.296 

−40.218 

845
 
3.415. Benzo[pqr]naphtho[2,1-b]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-56-5 

Point Group: C1 

Length: 15.90 Å 

Width: 10.42 Å 

Breadth: 5.033 Å 

L/B Ratio: 1.526 

Cartesian coordinates:

C 4.0058 1.3919 0.5947 C -0.8306 3.1079 -0.3958 H 0.8377 4.4041 -0.8238

C 3.4624 0.1722 0.1126 C -1.2543 1.7988 -0.1838 H -1.9657 -4.3230 -0.0080

C 4.3616 -0.9011 -0.0675 C -2.1317 -0.9087 0.0334 H 0.4442 -3.8128 -0.2560

C 5.7559 -0.7110 0.1030 C -3.0909 0.1556 0.0964 H -3.2995 3.5627 -0.0339

C 6.2473 0.5000 0.5148 C -2.6719 1.5035 -0.0087 H -5.7089 3.0264 0.2701

C 5.3539 1.5533 0.7892 C -2.5687 -2.2408 0.0796 H -6.4604 0.6635 0.4377

C 3.8658 -2.2020 -0.3706 C -1.6213 -3.2828 -0.0300 H -5.9413 -1.7325 0.4444

C 2.5265 -2.4246 -0.3935 C -0.2868 -2.9954 -0.1638 H -4.2813 -3.5730 0.2781

C 1.5965 -1.3539 -0.2333 C -4.4596 -0.1463 0.2475 H 2.1338 -3.4402 -0.5528

C 2.0513 -0.0390 -0.1201 C -5.3975 0.8995 0.3136 H 4.5780 -3.0169 -0.5437

C 0.1806 -1.6591 -0.1771 C -4.9786 2.2120 0.2189 H 6.4318 -1.5527 -0.0873

C -0.7454 -0.6153 -0.0841 C -3.6247 2.5145 0.0532 H 7.3226 0.6536 0.6495

C -0.3010 0.7512 -0.1551 C -3.9671 -2.5239 0.2326 H 5.7467 2.5036 1.1659

C 1.0804 1.0403 -0.2458 C -4.8732 -1.5195 0.3211 H 3.3321 2.2262 0.8329

C 1.4532 2.3646 -0.5319 H -1.5749 3.9187 -0.4132

C 0.5173 3.3801 -0.6043 H 2.5094 2.6101 -0.7080

846
 
Table 3.415: Table of thermodynamic data as a function of temperature for Benzo[pqr]naphtho[2,1­

b]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.533 477.110 477.110 ∞

100 114.019 356.864 823.071 −46.621 503.963 551.715 −288.180 

200 233.426 470.613 618.253 −29.528 489.724 605.153 −158.046 

250 302.021 530.020 594.631 −16.153 483.051 634.781 −132.628 

298.15 368.737 588.936 588.936 0.000 477.110 664.558 −116.425 

300 371.269 591.224 588.943 0.685 476.891 665.719 −115.910 

350 437.858 653.507 593.709 20.929 471.413 697.637 −104.114 

400 499.658 716.070 605.095 44.390 466.658 730.277 −95.362 

450 555.683 778.214 620.885 70.798 462.538 763.482 −88.621 

500 605.779 839.405 639.687 99.859 458.963 797.138 −83.275 

600 689.751 957.580 682.908 164.803 453.135 865.351 −75.334 

700 756.035 1069.080 730.194 237.220 448.858 934.419 −69.726 

800 809.046 1173.621 779.160 315.569 445.953 1003.987 −65.552 

900 852.112 1271.484 828.486 398.699 444.241 1073.839 −62.323 

1000 887.584 1363.158 877.419 485.739 443.559 1143.839 −59.747 

1100 917.126 1449.181 925.528 576.018 443.706 1213.877 −57.641 

1200 941.953 1530.076 972.570 669.007 444.542 1283.850 −55.883 

1300 962.975 1606.326 1018.416 764.282 445.878 1353.744 −54.393 

1400 980.895 1678.363 1063.006 861.499 447.583 1423.525 −53.111 

1500 996.261 1746.575 1106.324 960.376 449.576 1493.176 −51.996 

1600 1009.513 1811.305 1148.380 1060.681 451.723 1562.678 −51.015 

1700 1021.000 1872.860 1189.201 1162.220 453.950 1632.017 −50.145 

1800 1031.009 1931.508 1228.824 1264.832 456.180 1701.294 −49.369 

1900 1039.769 1987.492 1267.292 1368.380 458.382 1770.390 −48.670 

2000 1047.472 2041.025 1304.650 1472.751 460.503 1839.401 −48.039 

2100 1054.275 2092.299 1340.945 1577.845 462.459 1908.294 −47.465 

2200 1060.307 2141.486 1376.223 1683.580 464.252 1977.099 −46.941 

2300 1065.676 2188.739 1410.529 1789.884 465.878 2045.828 −46.461 

2400 1070.473 2234.197 1443.907 1896.696 467.262 2114.436 −46.019 

2500 1074.774 2277.985 1476.400 2003.962 468.418 2183.116 −45.613 

2600 1078.643 2320.215 1508.047 2111.636 469.308 2251.626 −45.235 

2700 1082.135 2360.990 1538.887 2219.678 469.938 2320.189 −44.886 

2800 1085.295 2400.403 1568.955 2328.052 470.280 2388.754 −44.562 

2900 1088.164 2438.538 1598.287 2436.728 470.304 2457.256 −44.259 

3000 1090.776 2475.473 1626.914 2545.677 470.057 2525.791 −43.977 

3100 1093.159 2511.279 1654.868 2654.875 469.455 2594.254 −43.712 

3200 1095.339 2546.020 1682.176 2764.302 468.546 2662.823 −43.465 

3300 1097.339 2579.757 1708.867 2873.937 467.309 2731.469 −43.235 

3400 1099.176 2612.543 1734.966 2983.764 465.714 2800.061 −43.017 

3500 1100.869 2644.430 1760.497 3093.768 463.768 2868.686 −42.812 

3600 1102.431 2675.465 1785.484 3203.934 461.494 2937.469 −42.621 

3700 1103.876 2705.691 1809.947 3314.250 458.858 3006.336 −42.441 

3800 1105.214 2735.147 1833.909 3424.705 455.833 3075.215 −42.271 

3900 1106.456 2763.872 1857.387 3535.289 452.464 3144.120 −42.110 

4000 1107.611 2791.899 1880.401 3645.994 448.732 3213.270 −41.960 

4100 1108.687 2819.263 1902.968 3756.809 444.599 3282.436 −41.818 

4200 1109.690 2845.991 1925.104 3867.728 440.096 3351.698 −41.684 

4300 1110.627 2872.114 1946.825 3978.745 435.209 3420.974 −41.556 

4400 1111.503 2897.657 1968.145 4089.852 429.946 3490.467 −41.436 

4500 1112.324 2922.645 1989.080 4201.044 424.324 3560.144 −41.324 

4600 1113.094 2947.101 2009.641 4312.315 418.285 3629.963 −41.219 

4700 1113.818 2971.047 2029.843 4423.661 411.847 3699.791 −41.118 

4800 1114.498 2994.504 2049.697 4535.077 405.059 3769.877 −41.024 

4900 1115.138 3017.491 2069.214 4646.559 397.841 3839.958 −40.934 

5000 1115.742 3040.026 2088.405 4758.103 390.295 3910.395 −40.851 

847
 
3.416. Tribenzo[b,n,pqr]perylene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 190-81-8 

Point Group: C2v 

Length: 15.92 Å 

Width: 10.42 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.528 

Cartesian coordinates:

C 0.6994 -2.6724 0.0000 C -2.8449 0.9919 0.0000 H 4.6169 2.2396 0.0000

C -0.6771 -2.6781 0.0000 C -1.4032 -1.4744 0.0000 H 3.3597 4.3873 0.0000

C 1.4154 -1.4627 0.0000 C -2.8567 -1.4838 0.0000 H 0.8725 4.3813 0.0000

C 2.8366 1.0156 0.0000 C -3.5657 -0.2713 0.0000 H -0.9090 4.3739 0.0000

C 3.5162 2.2396 0.0000 C -4.9725 -0.2994 0.0000 H -3.3962 4.3592 0.0000

C 2.8173 3.4362 0.0000 C -5.6574 -1.4978 0.0000 H -4.6354 2.2010 0.0000

C 1.4284 3.4313 0.0000 C -4.9513 -2.7052 0.0000 H -5.5208 0.6551 0.0000

C 0.7101 -0.2483 0.0000 C -3.5712 -2.6962 0.0000 H -6.7521 -1.5068 0.0000

C 1.4258 1.0052 0.0000 C 3.5679 -0.2416 0.0000 H -5.4961 -3.6548 0.0000

C 0.7193 2.2277 0.0000 C 2.8689 -1.4599 0.0000 H -3.0085 -3.6422 0.0000

C -0.7378 2.2217 0.0000 C 3.5935 -2.6663 0.0000 H 3.0387 -3.6170 0.0000

C -1.4569 3.4192 0.0000 C 4.9737 -2.6638 0.0000 H 5.5263 -3.6089 0.0000

C -2.8458 3.4126 0.0000 C 5.6696 -1.4506 0.0000 H 6.7644 -1.4505 0.0000

C -3.5347 2.2103 0.0000 C 4.9748 -0.2580 0.0000 H 5.5151 0.7011 0.0000

C -0.7080 -0.2542 0.0000 H 1.2589 -3.6205 0.0000

C -1.4341 0.9933 0.0000 H -1.2286 -3.6309 0.0000

848
 
Table 3.416: Table of 

Tribenzo[b,n,pqr]perylene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

117.120 

234.022 

301.729 

S ◦

0.0 

361.082 

476.187 

535.625 

− G◦−H◦(298 K) 

T

∞

828.881 

623.717 

600.124 

H◦(T) − H◦(Tr) 

−54.051 

−46.780 

−29.506 

−16.125 

Δf H◦

455.480 

482.174 

468.116 

461.450 

Δf G◦

455.480 

529.504 

582.430 

611.778 

log Kf

∞

−276.579 

−152.112 

−127.821 

298.15 367.915 594.439 594.439 0.000 455.480 641.288 −112.349 

300 

350 

400 

450 

500 

370.432 

436.736 

498.414 

554.412 

604.530 

596.723 

658.853 

721.256 

783.252 

844.310 

594.446 

599.202 

610.559 

626.310 

645.066 

0.683 

20.878 

44.279 

70.624 

99.622 

455.259 

449.732 

444.917 

440.734 

437.096 

642.439 

674.085 

706.462 

739.411 

772.819 

−111.856 

−100.600 

−92.253 

−85.827 

−80.734 

600 

700 

800 

900 

1000 

688.599 

754.988 

808.092 

851.238 

886.780 

962.265 

1073.595 

1178.003 

1275.759 

1367.344 

688.189 

735.377 

784.251 

833.492 

882.347 

164.446 

236.753 

315.002 

398.040 

484.997 

431.148 

426.761 

423.756 

421.953 

421.187 

840.553 

909.161 

978.284 

1047.704 

1117.281 

−73.175 

−67.841 

−63.874 

−60.806 

−58.360 

1100 

1200 

1300 

1400 

1500 

916.385 

941.269 

962.344 

980.312 

995.723 

1453.293 

1534.127 

1610.323 

1682.316 

1750.489 

930.385 

977.363 

1023.150 

1067.686 

1110.954 

575.199 

668.117 

763.326 

860.482 

959.303 

421.257 

422.021 

423.292 

424.936 

426.873 

1186.904 

1256.469 

1325.961 

1395.344 

1464.602 

−56.360 

−54.692 

−53.277 

−52.060 

−51.001 

1600 

1700 

1800 

1900 

2000 

1009.015 

1020.540 

1030.582 

1039.373 

1047.105 

1815.186 

1876.711 

1935.334 

1991.296 

2044.809 

1152.964 

1193.742 

1233.326 

1271.758 

1309.082 

1059.556 

1161.047 

1263.615 

1367.122 

1471.454 

428.968 

431.148 

433.333 

435.494 

437.576 

1533.714 

1602.666 

1671.559 

1740.274 

1808.905 

−50.070 

−49.243 

−48.506 

−47.842 

−47.243 

2100 

2200 

2300 

2400 

2500 

1053.933 

1059.988 

1065.378 

1070.195 

1074.514 

2096.066 

2145.238 

2192.477 

2237.923 

2281.700 

1345.346 

1380.595 

1414.874 

1448.227 

1480.696 

1576.513 

1682.215 

1788.488 

1895.271 

2002.511 

439.497 

441.257 

442.853 

444.208 

445.337 

1877.421 

1945.850 

2014.205 

2082.440 

2150.747 

−46.697 

−46.199 

−45.743 

−45.322 

−44.936 

2600 

2700 

2800 

2900 

3000 

1078.399 

1081.905 

1085.080 

1087.961 

1090.584 

2323.920 

2364.686 

2404.091 

2442.219 

2479.147 

1512.320 

1543.139 

1573.187 

1602.500 

1631.109 

2110.160 

2218.178 

2326.530 

2435.184 

2544.113 

446.202 

446.808 

447.128 

447.130 

446.864 

2218.887 

2287.079 

2355.276 

2423.409 

2491.576 

−44.577 

−44.245 

−43.937 

−43.649 

−43.381 

3100 

3200 

3300 

3400 

3500 

1092.978 

1095.168 

1097.176 

1099.022 

1100.723 

2514.947 

2549.683 

2583.414 

2616.196 

2648.078 

1659.046 

1686.338 

1713.014 

1739.098 

1764.615 

2653.293 

2762.702 

2872.321 

2982.132 

3092.120 

446.243 

445.316 

444.063 

442.452 

440.491 

2559.672 

2627.875 

2696.155 

2764.382 

2832.641 

−43.129 

−42.895 

−42.676 

−42.469 

−42.274 

3600 

3700 

3800 

3900 

4000 

1102.292 

1103.743 

1105.088 

1106.336 

1107.496 

2679.109 

2709.331 

2738.784 

2767.505 

2795.530 

1789.589 

1814.040 

1837.990 

1861.457 

1884.460 

3202.272 

3312.575 

3423.017 

3533.589 

3644.282 

438.202 

435.553 

432.516 

429.134 

425.390 

2901.059 

2969.562 

3038.078 

3106.619 

3175.406 

−42.092 

−41.922 

−41.760 

−41.608 

−41.466 

4100 

4200 

4300 

4400 

4500 

1108.577 

1109.585 

1110.526 

1111.407 

1112.232 

2822.891 

2849.617 

2875.737 

2901.278 

2926.263 

1907.016 

1929.142 

1950.853 

1972.165 

1993.090 

3755.086 

3865.995 

3977.001 

4088.098 

4199.280 

421.246 

416.733 

411.835 

406.562 

400.930 

3244.209 

3313.109 

3382.021 

3451.152 

3520.468 

−41.331 

−41.204 

−41.083 

−40.970 

−40.864 

4600 

4700 

4800 

4900 

5000 

1113.006 

1113.733 

1114.416 

1115.060 

1115.666 

2950.718 

2974.662 

2998.117 

3021.102 

3043.636 

2013.643 

2033.837 

2053.682 

2073.192 

2092.376 

4310.542 

4421.880 

4533.288 

4644.762 

4756.298 

394.883 

388.436 

381.640 

374.414 

366.861 

3589.925 

3659.391 

3729.116 

3798.836 

3868.912 

−40.764 

−40.669 

−40.580 

−40.495 

−40.417 

849
 
3.417. Benzo[kl]naphtho[2,1,8,7-defg]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-70-3 

Point Group: Cs 

Length: 15.97 Å 

Width: 10.39 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.537 

Cartesian coordinates:

C -3.3365 -2.9891 0.0000 C -0.6877 1.9925 0.0000 H -5.2390 -3.9966 0.0000

C -5.4728 -1.8569 0.0000 C 1.5078 0.9102 0.0000 H -0.6560 -2.6224 0.0000

C -4.7263 -3.0287 0.0000 C 0.8829 -0.4100 0.0000 H -0.9301 4.1414 0.0000

C -2.6674 -1.7609 0.0000 C 1.6380 -1.5370 0.0000 H -3.4088 4.0560 0.0000

C -1.2335 -1.6836 0.0000 C 3.0822 -1.4942 0.0000 H -5.5000 2.7563 0.0000

C -1.4449 3.1737 0.0000 C 3.8350 -2.6522 0.0000 H -6.6657 0.5662 0.0000

C -2.8274 3.1269 0.0000 C 5.2418 -2.5858 0.0000 H 1.2439 3.0265 0.0000

C -3.4199 -0.5642 0.0000 C 5.8847 -1.3741 0.0000 H 1.1494 -2.5255 0.0000

C -2.7477 0.6992 0.0000 C 3.7298 -0.2251 0.0000 H 3.3425 -3.6312 0.0000

C -3.4975 1.8947 0.0000 C 5.1391 -0.1670 0.0000 H 5.8179 -3.5171 0.0000

C -4.9346 1.8172 0.0000 C 5.7842 1.0988 0.0000 H 6.9793 -1.3212 0.0000

C -5.5711 0.6222 0.0000 C 5.0411 2.2489 0.0000 H 6.8793 1.1364 0.0000

C -4.8317 -0.6135 0.0000 C 3.6322 2.1929 0.0000 H 5.5323 3.2276 0.0000

C -1.3346 0.7470 0.0000 C 2.9697 0.9821 0.0000 H 3.0496 3.1271 0.0000

C -0.5792 -0.4850 0.0000 H -2.7605 -3.9213 0.0000

C 0.7541 2.0387 0.0000 H -6.5677 -1.9023 0.0000

850
 
Table 3.417: Table of thermodynamic data as a function of temperature for Benzo[kl]naphtho[2,1,8,7­

defg]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.720 511.277 511.277 ∞

100 114.436 362.972 830.316 −46.734 538.017 585.157 −305.648 

200 234.012 477.012 625.006 −29.599 523.820 637.969 −166.617 

250 302.768 536.570 601.329 −16.190 517.182 667.274 −139.416 

298.15 369.503 595.620 595.620 0.000 511.277 696.732 −122.062 

300 372.034 597.914 595.627 0.686 511.059 697.881 −121.509 

350 438.544 660.309 600.403 20.967 505.618 729.461 −108.864 

400 500.228 722.956 611.808 44.459 500.894 761.759 −99.474 

450 556.141 785.161 627.620 70.893 496.801 794.618 −92.235 

500 606.146 846.395 646.446 99.975 493.246 827.926 −86.491 

600 690.011 964.626 689.710 164.949 487.449 895.437 −77.953 

700 756.264 1076.163 737.034 237.390 483.195 963.798 −71.918 

800 809.283 1180.736 786.033 315.762 480.314 1032.656 −67.424 

900 852.371 1278.628 835.387 398.917 478.626 1101.795 −63.945 

1000 887.863 1370.329 884.345 485.984 477.971 1171.080 −61.170 

1100 917.420 1456.380 932.478 576.292 478.147 1240.399 −58.900 

1200 942.254 1537.301 979.542 669.311 479.012 1309.651 −57.006 

1300 963.278 1613.575 1025.408 764.616 480.379 1378.822 −55.401 

1400 981.194 1685.634 1070.018 861.863 482.114 1447.876 −54.020 

1500 996.553 1753.867 1113.353 960.770 484.137 1516.799 −52.819 

1600 1009.795 1818.616 1155.426 1061.103 486.313 1585.570 −51.762 

1700 1021.271 1880.187 1196.263 1162.670 488.567 1654.178 −50.826 

1800 1031.267 1938.850 1235.901 1265.308 490.823 1722.721 −49.991 

1900 1040.015 1994.848 1274.384 1368.882 493.051 1791.082 −49.239 

2000 1047.706 2048.393 1311.755 1473.276 495.195 1859.357 −48.560 

2100 1054.496 2099.679 1348.063 1578.393 497.174 1927.513 −47.943 

2200 1060.516 2148.875 1383.353 1684.149 498.989 1995.580 −47.380 

2300 1065.874 2196.138 1417.671 1790.474 500.635 2063.569 −46.864 

2400 1070.660 2241.604 1451.060 1897.305 502.039 2131.437 −46.389 

2500 1074.951 2285.399 1483.563 2004.590 503.213 2199.376 −45.952 

2600 1078.811 2327.636 1515.220 2112.281 504.120 2267.145 −45.547 

2700 1082.294 2368.417 1546.069 2220.339 504.767 2334.965 −45.172 

2800 1085.446 2407.835 1576.146 2328.729 505.124 2402.787 −44.824 

2900 1088.307 2445.976 1605.486 2437.419 505.162 2470.545 −44.498 

3000 1090.911 2482.916 1634.122 2546.382 504.929 2538.336 −44.195 

3100 1093.288 2518.726 1662.083 2655.594 504.341 2606.055 −43.911 

3200 1095.462 2553.471 1689.398 2765.033 503.444 2673.879 −43.646 

3300 1097.455 2587.211 1716.096 2874.680 502.219 2741.780 −43.398 

3400 1099.287 2620.001 1742.202 2984.518 500.636 2809.626 −43.164 

3500 1100.975 2651.891 1767.739 3094.532 498.700 2877.505 −42.944 

3600 1102.532 2682.929 1792.732 3204.709 496.436 2945.542 −42.738 

3700 1103.972 2713.157 1817.202 3315.035 493.810 3013.662 −42.544 

3800 1105.306 2742.616 1841.169 3425.500 490.795 3081.795 −42.361 

3900 1106.544 2771.343 1864.653 3536.093 487.434 3149.953 −42.188 

4000 1107.695 2799.373 1887.672 3646.806 483.711 3218.355 −42.027 

4100 1108.767 2826.738 1910.243 3757.629 479.587 3286.774 −41.873 

4200 1109.767 2853.469 1932.384 3868.557 475.092 3355.289 −41.728 

4300 1110.700 2879.593 1954.109 3979.580 470.212 3423.816 −41.590 

4400 1111.574 2905.138 1975.435 4090.695 464.956 3492.561 −41.461 

4500 1112.392 2930.127 1996.373 4201.893 459.341 3561.490 −41.340 

4600 1113.160 2954.585 2016.939 4313.171 453.309 3630.561 −41.225 

4700 1113.881 2978.533 2037.145 4424.524 446.877 3699.640 −41.116 

4800 1114.558 3001.991 2057.002 4535.946 440.095 3768.978 −41.014 

4900 1115.197 3024.979 2076.523 4647.434 432.883 3838.311 −40.916 

5000 1115.798 3047.515 2095.718 4758.984 425.343 3907.999 −40.826 

851
 
3.418. Benzo[ij]naphtho[2,1,8,7-defg]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 105786-27-4 

Point Group: Cs 

Length: 15.93 Å 

Width: 10.41 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.530 

Cartesian coordinates:

C 1.1125 -0.4953 0.0000 C -4.4496 -3.1975 0.0000 H 3.4748 4.2966 0.0000

C 1.8813 -1.6243 0.0000 C -3.0615 -3.1333 0.0000 H 0.9943 4.1438 0.0000

C 1.7413 0.8033 0.0000 C -3.1843 -0.7084 0.0000 H -0.3926 -2.7214 0.0000

C 3.1471 0.8967 0.0000 C -2.5307 0.5660 0.0000 H -0.7839 4.0398 0.0000

C 3.7589 2.1664 0.0000 C -3.3082 1.7448 0.0000 H -3.2623 3.9075 0.0000

C 2.9952 3.3123 0.0000 C -4.7445 1.6421 0.0000 H -6.3093 -2.1014 0.0000

C 1.5998 3.2244 0.0000 C -5.3593 0.4369 0.0000 H -4.9461 -4.1737 0.0000

C 0.9644 1.9901 0.0000 C -4.5954 -0.7841 0.0000 H -2.4685 -4.0548 0.0000

C -0.3483 -0.5827 0.0000 C 3.9494 -0.3069 0.0000 H -5.3253 2.5717 0.0000

C -0.9830 -1.7906 0.0000 C 3.3102 -1.5581 0.0000 H -6.4526 0.3598 0.0000

C -1.1174 0.6420 0.0000 C 4.0844 -2.7398 0.0000 H 3.5771 -3.7112 0.0000

C -0.4943 1.9004 0.0000 C 5.4583 -2.6686 0.0000 H 6.0599 -3.5834 0.0000

C -1.2835 3.0586 0.0000 C 6.1006 -1.4188 0.0000 H 7.1946 -1.3750 0.0000

C -2.6655 2.9883 0.0000 C 5.3602 -0.2592 0.0000 H 5.8518 0.7257 0.0000

C -2.4145 -1.8929 0.0000 H 1.4003 -2.6161 0.0000

C -5.2153 -2.0376 0.0000 H 4.8585 2.2208 0.0000

852
 
Table 3.418: Table of thermodynamic data as a function of temperature for Benzo[ij]naphtho[2,1,8,7­

defg]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.817 472.731 472.731 ∞

100 115.507 366.608 833.606 −46.700 499.505 546.282 −285.343 

200 233.708 480.984 628.603 −29.524 485.349 598.704 −156.362 

250 301.959 540.415 604.989 −16.144 478.682 627.813 −131.172 

298.15 368.430 599.297 599.297 0.000 472.731 657.090 −115.117 

300 370.954 601.584 599.304 0.684 472.511 658.232 −114.606 

350 437.357 663.804 604.067 20.908 467.013 689.633 −102.920 

400 499.031 726.291 615.440 44.340 462.229 721.760 −94.250 

450 554.981 788.356 631.212 70.715 458.076 754.456 −87.573 

500 605.044 849.471 649.992 99.740 454.465 787.607 −82.279 

600 689.034 967.512 693.161 164.611 448.564 854.820 −74.417 

700 755.393 1078.907 740.393 236.959 444.219 922.900 −68.866 

800 808.497 1183.369 789.308 315.249 441.254 991.490 −64.736 

900 851.653 1281.173 838.586 398.328 439.491 1060.370 −61.541 

1000 887.203 1372.802 887.475 485.327 438.768 1129.404 −58.993 

1100 916.812 1458.792 935.545 575.571 438.881 1198.479 −56.910 

1200 941.693 1539.662 982.552 668.532 439.687 1267.492 −55.171 

1300 962.759 1615.893 1028.367 763.783 441.000 1336.429 −53.697 

1400 980.714 1687.915 1072.929 860.980 442.685 1405.254 −52.430 

1500 996.110 1756.116 1116.222 959.841 444.662 1473.950 −51.326 

1600 1009.384 1820.837 1158.255 1060.131 446.795 1542.498 −50.356 

1700 1020.891 1882.384 1199.056 1161.659 449.010 1610.885 −49.495 

1800 1030.914 1941.027 1238.660 1264.260 451.229 1679.209 −48.728 

1900 1039.688 1997.006 1277.111 1367.800 453.423 1747.354 −48.037 

2000 1047.402 2050.535 1314.454 1472.163 455.536 1815.413 −47.413 

2100 1054.213 2101.806 1350.735 1577.250 457.485 1883.355 −46.845 

2200 1060.252 2150.990 1386.000 1682.979 459.273 1951.210 −46.327 

2300 1065.628 2198.241 1420.294 1789.279 460.894 2018.989 −45.852 

2400 1070.430 2243.697 1453.662 1896.086 462.273 2086.647 −45.414 

2500 1074.736 2287.483 1486.144 2003.348 463.425 2154.377 −45.012 

2600 1078.609 2329.712 1517.782 2111.019 464.312 2221.938 −44.638 

2700 1082.104 2370.486 1548.613 2219.057 464.938 2289.550 −44.293 

2800 1085.267 2409.897 1578.673 2327.428 465.277 2357.166 −43.973 

2900 1088.138 2448.032 1607.997 2436.101 465.298 2424.718 −43.673 

3000 1090.752 2484.966 1636.617 2545.047 465.049 2492.304 −43.394 

3100 1093.137 2520.771 1664.564 2654.244 464.445 2559.818 −43.132 

3200 1095.319 2555.512 1691.866 2763.668 463.533 2627.438 −42.888 

3300 1097.320 2589.248 1718.550 2873.301 462.295 2695.135 −42.660 

3400 1099.159 2622.034 1744.643 2983.127 460.698 2762.778 −42.444 

3500 1100.853 2653.920 1770.169 3093.129 458.750 2830.454 −42.241 

3600 1102.416 2684.955 1795.151 3203.293 456.474 2898.288 −42.052 

3700 1103.862 2715.180 1819.610 3313.608 453.837 2966.205 −41.874 

3800 1105.201 2744.636 1843.567 3424.062 450.811 3034.136 −41.706 

3900 1106.444 2773.360 1867.041 3534.645 447.440 3102.092 −41.547 

4000 1107.600 2801.388 1890.051 3645.348 443.707 3170.293 −41.399 

4100 1108.676 2828.750 1912.613 3756.162 439.573 3238.510 −41.258 

4200 1109.680 2855.479 1934.746 3867.081 435.070 3306.824 −41.126 

4300 1110.617 2881.601 1956.463 3978.096 430.181 3375.150 −40.999 

4400 1111.494 2907.144 1977.780 4089.202 424.917 3443.695 −40.881 

4500 1112.316 2932.132 1998.711 4200.393 419.294 3512.424 −40.770 

4600 1113.086 2956.588 2019.270 4311.663 413.255 3581.294 −40.666 

4700 1113.810 2980.534 2039.468 4423.009 406.816 3650.173 −40.566 

4800 1114.491 3003.991 2059.319 4534.424 400.027 3719.310 −40.474 

4900 1115.131 3026.977 2078.833 4645.905 392.809 3788.443 −40.384 

5000 1115.735 3049.512 2098.022 4757.449 385.262 3857.931 −40.303 

853
 
3.419. Tribenzo[de,ij,rst]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-65-6 

Point Group: Cs 

Length: 15.95 Å 

Width: 10.41 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.532 

Cartesian coordinates:

C 2.6389 -1.3865 0.0000 C -0.9113 2.3364 0.0000 H 6.5469 -1.4120 0.0000

C 3.3397 -2.5754 0.0000 C -1.5988 3.5612 0.0000 H 6.5773 1.0298 0.0000

C 4.7482 -2.5870 0.0000 C -2.9815 3.5794 0.0000 H 5.3549 3.1973 0.0000

C 5.4510 -1.4115 0.0000 C -3.7026 2.3859 0.0000 H 2.8720 3.2376 0.0000

C 3.3527 -0.1517 0.0000 C -0.9242 -0.1242 0.0000 H -1.4952 -3.4941 0.0000

C 4.7640 -0.1691 0.0000 C -1.6336 1.1256 0.0000 H 0.9950 -3.5126 0.0000

C 5.4818 1.0566 0.0000 C -3.0481 1.1561 0.0000 H 1.0718 3.2547 0.0000

C 4.8084 2.2484 0.0000 C -1.6421 -1.3425 0.0000 H -1.0321 4.4991 0.0000

C 3.3992 2.2711 0.0000 C -3.0980 -1.3220 0.0000 H -3.5178 4.5341 0.0000

C 2.6689 1.1003 0.0000 C -3.7880 -0.0978 0.0000 H -4.8033 2.4050 0.0000

C 1.1779 -1.3648 0.0000 C -5.1932 -0.1010 0.0000 H -5.7228 0.8642 0.0000

C -0.9366 -2.5454 0.0000 C -5.8988 -1.2890 0.0000 H -6.9936 -1.2787 0.0000

C 0.4512 -2.5551 0.0000 C -5.2135 -2.5066 0.0000 H -5.7731 -3.4476 0.0000

C 0.4891 -0.1341 0.0000 C -3.8319 -2.5209 0.0000 H -3.2841 -3.4758 0.0000

C 1.2063 1.1205 0.0000 H 2.7890 -3.5287 0.0000

C 0.5209 2.2999 0.0000 H 5.2719 -3.5487 0.0000

854
 
Table 3.419: Table of 

Tribenzo[de,ij,rst]pentaphene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.289 

234.141 

302.242 

S ◦

0.0 

364.427 

479.252 

538.762 

− G◦−H◦(298 K) 

T

∞

832.349 

627.020 

603.385 

H◦(T) − H◦(Tr) 

−53.947 

−46.792 

−29.554 

−16.156 

Δf H◦

476.672 

503.354 

489.261 

482.611 

Δf G◦

476.672 

550.349 

602.962 

632.155 

log Kf

∞

−287.467 

−157.474 

−132.079 

298.15 368.665 597.689 597.689 0.000 476.672 661.511 −115.892 

300 

350 

400 

450 

500 

371.189 

437.606 

499.315 

555.298 

605.380 

599.977 

662.233 

724.756 

786.857 

848.007 

597.696 

602.461 

613.841 

629.622 

648.413 

0.684 

20.920 

44.366 

70.756 

99.797 

476.453 

470.967 

466.196 

462.058 

458.463 

662.656 

694.136 

726.341 

759.113 

792.338 

−115.376 

−103.592 

−94.848 

−88.114 

−82.773 

600 

700 

800 

900 

1000 

689.369 

755.691 

808.745 

851.851 

887.357 

966.110 

1077.553 

1182.052 

1279.882 

1371.530 

691.606 

738.864 

787.803 

837.103 

886.013 

164.702 

237.082 

315.399 

398.501 

485.517 

452.596 

448.283 

445.346 

443.605 

442.899 

859.694 

927.912 

996.635 

1065.646 

1134.808 

−74.841 

−69.240 

−65.072 

−61.847 

−59.275 

1100 

1200 

1300 

1400 

1500 

916.929 

941.780 

962.824 

980.761 

996.143 

1457.532 

1538.412 

1614.648 

1686.675 

1754.878 

934.101 

981.124 

1026.953 

1071.527 

1114.831 

575.775 

668.746 

764.004 

861.207 

960.071 

443.025 

443.842 

445.163 

446.853 

448.834 

1204.009 

1273.148 

1342.209 

1411.158 

1479.979 

−57.172 

−55.418 

−53.930 

−52.650 

−51.536 

1600 

1700 

1800 

1900 

2000 

1009.407 

1020.905 

1030.923 

1039.692 

1047.402 

1819.602 

1881.150 

1939.793 

1995.772 

2049.302 

1156.873 

1197.683 

1237.295 

1275.753 

1313.102 

1060.365 

1161.894 

1264.497 

1368.037 

1472.400 

450.969 

453.186 

455.407 

457.601 

459.714 

1548.650 

1617.160 

1685.608 

1753.876 

1822.059 

−50.557 

−49.688 

−48.914 

−48.216 

−47.586 

2100 

2200 

2300 

2400 

2500 

1054.211 

1060.248 

1065.622 

1070.423 

1074.728 

2100.573 

2149.757 

2197.007 

2242.463 

2286.249 

1349.388 

1384.658 

1418.957 

1452.329 

1484.816 

1577.487 

1683.216 

1789.515 

1896.322 

2003.583 

461.664 

463.451 

465.071 

466.450 

467.601 

1890.124 

1958.103 

2026.004 

2093.786 

2161.639 

−47.013 

−46.490 

−46.011 

−45.569 

−45.164 

2600 

2700 

2800 

2900 

3000 

1078.600 

1082.095 

1085.258 

1088.130 

1090.743 

2328.477 

2369.251 

2408.662 

2446.796 

2483.730 

1516.457 

1547.291 

1577.355 

1606.681 

1635.304 

2111.253 

2219.290 

2327.661 

2436.332 

2545.278 

468.487 

469.113 

469.451 

469.471 

469.220 

2229.324 

2297.060 

2364.799 

2432.475 

2500.185 

−44.787 

−44.438 

−44.115 

−43.813 

−43.531 

3100 

3200 

3300 

3400 

3500 

1093.129 

1095.311 

1097.312 

1099.151 

1100.845 

2519.535 

2554.275 

2588.011 

2620.796 

2652.683 

1663.253 

1690.557 

1717.244 

1743.339 

1768.867 

2654.473 

2763.897 

2873.530 

2983.354 

3093.355 

468.616 

467.703 

466.464 

464.866 

462.917 

2567.822 

2635.565 

2703.386 

2771.153 

2838.952 

−43.267 

−43.020 

−42.790 

−42.573 

−42.368 

3600 

3700 

3800 

3900 

4000 

1102.408 

1103.854 

1105.194 

1106.437 

1107.593 

2683.717 

2713.942 

2743.398 

2772.122 

2800.149 

1793.851 

1818.311 

1842.270 

1865.745 

1888.756 

3203.519 

3313.833 

3424.286 

3534.868 

3645.570 

460.641 

458.003 

454.976 

451.605 

447.871 

2906.910 

2974.951 

3043.006 

3111.086 

3179.411 

−42.177 

−41.998 

−41.828 

−41.667 

−41.518 

4100 

4200 

4300 

4400 

4500 

1108.669 

1109.673 

1110.611 

1111.488 

1112.309 

2827.512 

2854.240 

2880.362 

2905.905 

2930.893 

1911.321 

1933.454 

1955.173 

1976.491 

1997.423 

3756.384 

3867.302 

3978.316 

4089.422 

4200.612 

443.736 

439.232 

434.343 

429.078 

423.455 

3247.752 

3316.189 

3384.640 

3453.308 

3522.161 

−41.376 

−41.242 

−41.114 

−40.995 

−40.883 

4600 

4700 

4800 

4900 

5000 

1113.080 

1113.804 

1114.485 

1115.126 

1115.730 

2955.348 

2979.294 

3002.751 

3025.738 

3048.272 

2017.983 

2038.182 

2058.034 

2077.549 

2096.739 

4311.882 

4423.227 

4534.641 

4646.122 

4757.665 

417.414 

410.975 

404.186 

396.967 

389.420 

3591.155 

3660.158 

3729.419 

3798.676 

3868.288 

−40.778 

−40.677 

−40.584 

−40.494 

−40.411 

855
 
3.420. Benzo[de]naphtho[2,1,8,7-qrst]pentacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-83-8 

Point Group: Cs 

Length: 16.75 Å 

Width: 10.79 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.552 

Cartesian coordinates:

C -3.2532 -0.9074 0.0000 C 1.4910 1.1036 0.0000 H -4.2410 -2.8145 0.0000

C -5.8448 0.1847 0.0000 C 2.5895 1.9334 0.0000 H -1.6352 3.4318 0.0000

C -5.6655 -1.1734 0.0000 C 2.9521 -0.8684 0.0000 H -3.9319 4.3785 0.0000

C -4.3681 -1.7211 0.0000 C 1.6665 -0.3163 0.0000 H -5.9123 2.8719 0.0000

C -3.4191 0.5095 0.0000 C 0.5149 -1.1675 0.0000 H -2.5941 -3.5129 0.0000

C -2.2956 1.3894 0.0000 C 0.6886 -2.5667 0.0000 H -0.3084 -4.4911 0.0000

C -2.5026 2.7536 0.0000 C 2.0135 -3.1096 0.0000 H 0.0260 2.7301 0.0000

C -3.8056 3.2908 0.0000 C 3.0980 -2.2928 0.0000 H 2.4627 3.0231 0.0000

C -4.8956 2.4629 0.0000 C 3.9020 1.3944 0.0000 H 2.1300 -4.1994 0.0000

C -4.7219 1.0528 0.0000 C 4.0930 -0.0033 0.0000 H 4.1211 -2.6996 0.0000

C -1.9024 -1.4642 0.0000 C 5.4173 -0.5148 0.0000 H 5.5503 -1.6076 0.0000

C -1.7076 -2.8596 0.0000 C 6.4941 0.3309 0.0000 H 7.5137 -0.0679 0.0000

C -0.4436 -3.4036 0.0000 C 6.3009 1.7305 0.0000 H 7.1748 2.3901 0.0000

C -0.9445 0.8295 0.0000 C 5.0352 2.2524 0.0000 H 4.8771 3.3369 0.0000

C -0.7932 -0.6141 0.0000 H -6.8512 0.6183 0.0000

C 0.1512 1.6347 0.0000 H -6.5277 -1.8484 0.0000

856
 
Table 3.420: Table of thermodynamic 

Benzo[de]naphtho[2,1,8,7-qrst]pentacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.224 

234.621 

303.008 

S ◦

0.0 

368.285 

483.188 

542.839 

− G◦−H◦(298 K) 

T

∞

837.074 

631.317 

607.623 

H◦(T) − H◦(Tr) 

−54.061 

−46.879 

−29.626 

−16.196 

Δf H◦

481.030 

507.625 

493.547 

486.928 

Δf G◦

481.030 

554.234 

606.460 

635.453 

log Kf

∞

−289.496 

−158.388 

−132.768 

298.15 369.549 601.913 601.913 0.000 481.030 664.609 −116.434 

300 

350 

400 

450 

500 

372.074 

438.489 

500.134 

556.032 

606.031 

604.207 

666.600 

729.237 

791.430 

852.652 

601.920 

606.696 

618.100 

633.911 

652.734 

0.686 

20.966 

44.455 

70.884 

99.959 

480.812 

475.371 

470.643 

466.544 

462.984 

665.746 

697.012 

728.995 

761.540 

794.535 

−115.914 

−104.021 

−95.195 

−88.395 

−83.003 

600 

700 

800 

900 

1000 

689.884 

756.119 

809.117 

852.185 

887.664 

970.861 

1082.377 

1186.929 

1284.800 

1376.482 

695.991 

743.307 

792.297 

841.642 

890.591 

164.922 

237.349 

315.706 

398.843 

485.891 

457.174 

452.908 

450.010 

448.305 

447.631 

861.421 

929.160 

997.398 

1065.919 

1134.587 

−74.992 

−69.333 

−65.122 

−61.863 

−59.264 

1100 

1200 

1300 

1400 

1500 

917.213 

942.045 

963.071 

980.991 

996.357 

1462.513 

1543.416 

1619.673 

1691.717 

1759.936 

938.714 

985.769 

1031.626 

1076.226 

1119.553 

576.178 

669.176 

764.461 

861.687 

960.574 

447.787 

448.631 

449.977 

451.691 

453.694 

1203.292 

1271.931 

1340.491 

1408.937 

1477.252 

−57.138 

−55.365 

−53.860 

−52.567 

−51.441 

1600 

1700 

1800 

1900 

2000 

1009.607 

1021.092 

1031.097 

1039.854 

1047.553 

1824.673 

1886.233 

1944.886 

2000.874 

2054.412 

1161.618 

1202.446 

1242.077 

1280.551 

1317.916 

1060.888 

1162.437 

1265.057 

1368.614 

1472.993 

455.850 

458.087 

460.325 

462.537 

464.665 

1545.417 

1613.419 

1681.359 

1749.117 

1816.789 

−50.452 

−49.573 

−48.791 

−48.086 

−47.449 

2100 

2200 

2300 

2400 

2500 

1054.352 

1060.380 

1065.746 

1070.539 

1074.837 

2105.690 

2154.880 

2202.137 

2247.598 

2291.388 

1354.216 

1389.500 

1423.811 

1457.195 

1489.692 

1578.095 

1683.838 

1790.149 

1896.968 

2004.240 

466.629 

468.430 

470.063 

471.454 

472.617 

1884.343 

1951.809 

2019.199 

2086.467 

2153.806 

−46.870 

−46.341 

−45.856 

−45.410 

−45.000 

2600 

2700 

2800 

2900 

3000 

1078.703 

1082.192 

1085.349 

1088.216 

1090.824 

2333.621 

2374.398 

2413.812 

2451.950 

2488.886 

1521.343 

1552.187 

1582.260 

1611.595 

1640.226 

2111.921 

2219.968 

2328.348 

2437.028 

2545.982 

473.513 

474.149 

474.496 

474.525 

474.283 

2220.977 

2288.198 

2355.423 

2422.584 

2489.777 

−44.619 

−44.267 

−43.940 

−43.635 

−43.350 

3100 

3200 

3300 

3400 

3500 

1093.205 

1095.383 

1097.381 

1099.216 

1100.907 

2524.694 

2559.437 

2593.174 

2625.962 

2657.850 

1668.182 

1695.494 

1722.188 

1748.289 

1773.823 

2655.186 

2764.617 

2874.256 

2984.088 

3094.095 

473.686 

472.781 

471.549 

469.958 

468.015 

2556.899 

2624.127 

2691.431 

2758.681 

2825.964 

−43.083 

−42.834 

−42.601 

−42.381 

−42.174 

3600 

3700 

3800 

3900 

4000 

1102.468 

1103.911 

1105.247 

1106.488 

1107.642 

2688.886 

2719.112 

2748.570 

2777.295 

2805.324 

1798.812 

1823.279 

1847.243 

1870.723 

1893.739 

3204.265 

3314.585 

3425.043 

3535.631 

3646.338 

465.745 

463.113 

460.091 

456.725 

452.996 

2893.405 

2960.929 

3028.467 

3096.029 

3163.837 

−41.981 

−41.800 

−41.628 

−41.466 

−41.315 

4100 

4200 

4300 

4400 

4500 

1108.716 

1109.718 

1110.653 

1111.529 

1112.349 

2832.688 

2859.417 

2885.541 

2911.084 

2936.073 

1916.308 

1938.446 

1960.169 

1981.492 

2002.428 

3757.156 

3868.079 

3979.098 

4090.207 

4201.402 

448.867 

444.367 

439.482 

434.222 

428.602 

3231.660 

3299.580 

3367.513 

3435.663 

3503.998 

−41.171 

−41.035 

−40.906 

−40.786 

−40.673 

4600 

4700 

4800 

4900 

5000 

1113.118 

1113.841 

1114.520 

1115.160 

1115.762 

2960.529 

2984.476 

3007.933 

3030.921 

3053.456 

2022.991 

2043.194 

2063.050 

2082.568 

2101.762 

4312.675 

4424.024 

4535.442 

4646.926 

4758.473 

422.566 

416.130 

409.344 

402.129 

394.585 

3572.474 

3640.959 

3709.702 

3778.441 

3847.535 

−40.566 

−40.464 

−40.369 

−40.278 

−40.194 

857
 
3.421. Benzo[qr]naphtho[2,1,8,7-defg]pentacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-67-8 

Point Group: Cs 

Length: 16.59 Å 

Width: 10.33 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.606 

Cartesian coordinates:

C 1.4301 -0.7399 0.0000 C -5.6208 1.8194 0.0000 H 2.2837 4.5345 0.0000

C 2.4957 -1.5941 0.0000 C -5.8522 0.4486 0.0000 H -0.0436 3.6598 0.0000

C 0.5595 1.5932 0.0000 C -2.3443 -0.8471 0.0000 H -1.6627 -4.1992 0.0000

C 1.6504 0.6861 0.0000 C -3.4572 0.0543 0.0000 H 0.6578 -3.3174 0.0000

C 2.9666 1.1873 0.0000 C -4.7787 -0.4470 0.0000 H -1.7186 3.0243 0.0000

C 3.1797 2.5815 0.0000 C -4.9838 -1.8728 0.0000 H -4.1555 3.4043 0.0000

C 2.1145 3.4527 0.0000 C -3.9344 -2.7265 0.0000 H -6.4698 2.5113 0.0000

C 0.8054 2.9589 0.0000 C -2.5789 -2.2400 0.0000 H -6.8787 0.0648 0.0000

C 0.0576 -1.2442 0.0000 C 4.0861 0.2721 0.0000 H -6.0149 -2.2443 0.0000

C -1.4889 -3.1171 0.0000 C 3.8418 -1.1116 0.0000 H -4.0899 -3.8116 0.0000

C -0.1962 -2.6222 0.0000 C 4.9289 -2.0144 0.0000 H 4.7287 -3.0919 0.0000

C -1.0213 -0.3451 0.0000 C 6.2213 -1.5436 0.0000 H 7.0647 -2.2418 0.0000

C -0.8133 1.0861 0.0000 C 6.4690 -0.1601 0.0000 H 7.5021 0.2024 0.0000

C -1.8816 1.9343 0.0000 C 5.4213 0.7314 0.0000 H 5.6025 1.8171 0.0000

C -3.2321 1.4488 0.0000 H 2.3276 -2.6834 0.0000

C -4.3256 2.3218 0.0000 H 4.2152 2.9551 0.0000

858
 
Table 3.421: Table of thermodynamic 

Benzo[qr]naphtho[2,1,8,7-defg]pentacene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.400 

234.645 

302.880 

S ◦

0.0 

373.129 

488.140 

547.779 

− G◦−H◦(298 K) 

T

∞

841.949 

636.211 

612.528 

H◦(T) − H◦(Tr) 

−54.106 

−46.882 

−29.614 

−16.187 

Δf H◦

472.033 

498.625 

484.560 

477.939 

Δf G◦

472.033 

544.749 

596.484 

625.230 

log Kf

∞

−284.542 

−155.782 

−130.632 

298.15 369.324 606.821 606.821 0.000 472.033 654.148 −114.602 

300 

350 

400 

450 

500 

371.846 

438.213 

499.844 

555.748 

605.763 

609.114 

671.468 

734.067 

796.226 

857.419 

606.828 

611.601 

622.998 

638.799 

657.611 

0.686 

20.953 

44.427 

70.842 

99.904 

471.814 

466.360 

461.618 

457.504 

453.930 

655.276 

686.297 

718.038 

750.343 

783.099 

−114.091 

−102.422 

−93.764 

−87.096 

−81.808 

600 

700 

800 

900 

1000 

689.659 

755.934 

808.966 

852.063 

887.563 

975.583 

1087.067 

1191.597 

1289.452 

1381.122 

700.846 

748.140 

797.111 

846.439 

895.373 

164.842 

237.249 

315.589 

398.712 

485.749 

448.096 

443.809 

440.895 

439.176 

438.491 

849.510 

916.779 

984.549 

1052.604 

1120.808 

−73.955 

−68.409 

−64.283 

−61.090 

−58.544 

1100 

1200 

1300 

1400 

1500 

917.130 

941.975 

963.012 

980.941 

996.314 

1467.144 

1548.040 

1624.292 

1696.332 

1764.548 

943.483 

990.526 

1036.373 

1080.964 

1124.282 

576.027 

669.017 

764.295 

861.516 

960.398 

438.638 

439.474 

440.814 

442.523 

444.521 

1189.049 

1257.226 

1325.323 

1393.307 

1461.161 

−56.462 

−54.724 

−53.251 

−51.984 

−50.881 

1600 

1700 

1800 

1900 

2000 

1009.569 

1021.059 

1031.068 

1039.828 

1047.530 

1829.282 

1890.840 

1949.492 

2005.478 

2059.015 

1166.339 

1207.161 

1246.785 

1285.254 

1322.614 

1060.709 

1162.254 

1264.871 

1368.426 

1472.802 

446.673 

448.906 

451.142 

453.350 

455.476 

1528.865 

1596.407 

1663.885 

1731.183 

1798.395 

−49.911 

−49.051 

−48.284 

−47.593 

−46.968 

2100 

2200 

2300 

2400 

2500 

1054.332 

1060.362 

1065.729 

1070.524 

1074.823 

2110.292 

2159.481 

2206.737 

2252.197 

2295.987 

1358.910 

1394.189 

1428.497 

1461.877 

1494.371 

1577.902 

1683.642 

1789.952 

1896.769 

2004.040 

457.438 

459.237 

460.868 

462.258 

463.419 

1865.489 

1932.495 

1999.424 

2066.233 

2133.112 

−46.401 

−45.882 

−45.407 

−44.969 

−44.568 

2600 

2700 

2800 

2900 

3000 

1078.690 

1082.180 

1085.338 

1088.206 

1090.815 

2338.219 

2378.995 

2418.410 

2456.546 

2493.483 

1526.019 

1556.860 

1586.930 

1616.262 

1644.891 

2111.719 

2219.766 

2328.144 

2436.824 

2545.777 

464.314 

464.948 

465.295 

465.322 

465.079 

2199.822 

2266.584 

2333.349 

2400.050 

2466.784 

−44.194 

−43.849 

−43.528 

−43.229 

−42.950 

3100 

3200 

3300 

3400 

3500 

1093.197 

1095.375 

1097.373 

1099.209 

1100.901 

2529.290 

2564.033 

2597.770 

2630.558 

2662.446 

1672.845 

1700.155 

1726.846 

1752.946 

1778.478 

2654.979 

2764.409 

2874.048 

2983.879 

3093.885 

464.482 

463.576 

462.343 

460.751 

458.808 

2533.446 

2600.214 

2667.059 

2733.850 

2800.673 

−42.687 

−42.443 

−42.215 

−42.000 

−41.797 

3600 

3700 

3800 

3900 

4000 

1102.461 

1103.905 

1105.242 

1106.483 

1107.637 

2693.481 

2723.707 

2753.165 

2781.890 

2809.918 

1803.466 

1827.931 

1851.893 

1875.372 

1898.387 

3204.054 

3314.374 

3424.832 

3535.419 

3646.125 

456.537 

453.904 

450.882 

447.515 

443.786 

2867.654 

2934.719 

3001.797 

3068.900 

3136.248 

−41.608 

−41.430 

−41.262 

−41.102 

−40.954 

4100 

4200 

4300 

4400 

4500 

1108.711 

1109.713 

1110.649 

1111.525 

1112.345 

2837.282 

2864.012 

2890.135 

2915.678 

2940.667 

1920.955 

1943.091 

1964.813 

1986.134 

2007.070 

3756.943 

3867.865 

3978.884 

4089.993 

4201.187 

439.656 

435.156 

430.270 

425.009 

419.389 

3203.612 

3271.073 

3338.546 

3406.237 

3474.112 

−40.814 

−40.681 

−40.554 

−40.436 

−40.326 

4600 

4700 

4800 

4900 

5000 

1113.114 

1113.837 

1114.517 

1115.156 

1115.759 

2965.123 

2989.070 

3012.527 

3035.514 

3058.050 

2027.632 

2047.834 

2067.689 

2087.206 

2106.399 

4312.460 

4423.808 

4535.226 

4646.710 

4758.256 

413.353 

406.917 

400.131 

392.915 

385.371 

3542.129 

3610.155 

3678.438 

3746.717 

3815.352 

−40.221 

−40.122 

−40.029 

−39.940 

−39.858 

859
 
3.422. Naphtho[3,2,1,8,7-vwxyz]hexaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-85-0 

Point Group: Cs 

Length: 18.02 Å 

Width: 10.44 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.726 

Cartesian coordinates:

C 6.5272 -1.9481 0.0000 C 0.6242 -0.1735 0.0000 H 6.7126 1.4678 0.0000

C 7.0906 -0.6428 0.0000 C -0.1835 0.9772 0.0000 H 4.7319 -3.1206 0.0000

C 6.2871 0.4579 0.0000 C -1.5913 0.8514 0.0000 H 4.4543 2.4400 0.0000

C 5.1749 -2.1184 0.0000 C 0.0229 -1.4456 0.0000 H 2.4659 -2.1461 0.0000

C 4.3040 -0.9857 0.0000 C -4.4150 0.5975 0.0000 H 2.2368 3.4217 0.0000

C 4.8651 0.3150 0.0000 C -5.8119 0.4496 0.0000 H 0.0142 4.4385 0.0000

C 4.0172 1.4337 0.0000 C -6.3802 -0.8128 0.0000 H -2.4483 4.2052 0.0000

C 2.9083 -1.1369 0.0000 C -5.5817 -1.9573 0.0000 H -4.4437 2.7763 0.0000

C 2.0689 -0.0301 0.0000 C -1.3565 -1.5845 0.0000 H 0.6733 -2.3351 0.0000

C 2.6352 1.2767 0.0000 C -2.1781 -0.4253 0.0000 H -6.4482 1.3418 0.0000

C 1.7734 2.4271 0.0000 C -3.6013 -0.5572 0.0000 H -7.4703 -0.9184 0.0000

C 0.4182 2.2910 0.0000 C -4.1935 -1.8438 0.0000 H -6.0482 -2.9489 0.0000

C -0.4586 3.4492 0.0000 C -3.3353 -3.0053 0.0000 H -3.8122 -3.9922 0.0000

C -1.7973 3.3230 0.0000 C -1.9900 -2.8825 0.0000 H -1.3424 -3.7668 0.0000

C -2.4365 2.0194 0.0000 H 7.1994 -2.8123 0.0000

C -3.7974 1.8899 0.0000 H 8.1806 -0.5393 0.0000

860
 
Table 3.422: Table of thermodynamic data as a function of temperature for Naphtho[3,2,1,8,7­

vwxyz]hexaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.650 474.912 474.912 ∞

100 113.889 360.719 827.536 −46.682 501.705 549.070 −286.799 

200 233.814 474.483 622.401 −29.584 487.471 602.125 −157.256 

250 302.630 534.005 598.735 −16.182 480.824 631.558 −131.954 

298.15 369.329 593.029 593.029 0.000 474.912 661.140 −115.827 

300 371.857 595.322 593.036 0.686 474.694 662.294 −115.313 

350 438.273 657.683 597.810 20.956 469.242 694.004 −103.572 

400 499.858 720.287 609.208 44.432 464.502 726.434 −94.861 

450 555.689 782.444 625.010 70.845 460.388 759.428 −88.150 

500 605.639 843.627 643.823 99.902 456.809 792.873 −82.829 

600 689.469 961.761 687.055 164.824 450.958 860.665 −74.926 

700 755.754 1073.216 734.342 237.212 446.652 929.317 −69.345 

800 808.833 1177.725 783.305 315.536 443.722 998.474 −65.192 

900 851.988 1275.568 832.625 398.649 441.993 1067.916 −61.979 

1000 887.542 1367.232 881.551 485.681 441.303 1137.509 −59.416 

1100 917.153 1453.255 929.655 575.960 441.450 1207.139 −57.321 

1200 942.033 1534.155 976.693 668.954 442.290 1276.705 −55.572 

1300 963.094 1610.412 1022.536 764.239 443.637 1346.191 −54.089 

1400 981.040 1682.459 1067.124 861.469 445.356 1415.562 −52.814 

1500 996.424 1750.682 1110.441 960.362 447.364 1484.803 −51.704 

1600 1009.686 1815.423 1152.496 1060.683 449.528 1553.893 −50.728 

1700 1021.178 1876.988 1193.318 1162.240 451.772 1622.820 −49.862 

1800 1031.187 1935.647 1232.942 1264.870 454.020 1691.684 −49.090 

1900 1039.946 1991.640 1271.411 1368.436 456.240 1760.365 −48.395 

2000 1047.646 2045.183 1308.771 1472.824 458.378 1828.961 −47.767 

2100 1054.444 2096.465 1345.068 1577.935 460.351 1897.438 −47.195 

2200 1060.471 2145.660 1380.348 1683.687 462.161 1965.826 −46.674 

2300 1065.834 2192.920 1414.656 1790.007 463.803 2034.137 −46.196 

2400 1070.625 2238.385 1448.037 1896.834 465.203 2102.327 −45.755 

2500 1074.920 2282.179 1480.532 2004.116 466.374 2170.588 −45.351 

2600 1078.783 2324.414 1512.182 2111.804 467.278 2238.679 −44.975 

2700 1082.268 2365.194 1543.024 2219.860 467.922 2306.821 −44.627 

2800 1085.423 2404.612 1573.095 2328.247 468.277 2374.966 −44.305 

2900 1088.286 2442.751 1602.429 2436.934 468.313 2443.046 −44.003 

3000 1090.892 2479.691 1631.059 2545.895 468.078 2511.160 −43.722 

3100 1093.270 2515.500 1659.015 2655.105 467.488 2579.201 −43.458 

3200 1095.446 2550.245 1686.325 2764.543 466.589 2647.348 −43.213 

3300 1097.441 2583.985 1713.018 2874.188 465.363 2715.571 −42.983 

3400 1099.274 2616.774 1739.120 2984.025 463.778 2783.740 −42.766 

3500 1100.962 2648.664 1764.653 3094.038 461.841 2851.942 −42.562 

3600 1102.520 2679.701 1789.642 3204.213 459.576 2920.301 −42.372 

3700 1103.961 2709.929 1814.108 3314.538 456.949 2988.744 −42.193 

3800 1105.296 2739.388 1838.071 3425.002 453.933 3057.200 −42.023 

3900 1106.535 2768.114 1861.552 3535.594 450.571 3125.680 −41.863 

4000 1107.686 2796.144 1884.568 3646.306 446.847 3194.406 −41.714 

4100 1108.759 2823.509 1907.136 3757.129 442.721 3263.147 −41.572 

4200 1109.759 2850.240 1929.274 3868.056 438.226 3331.985 −41.438 

4300 1110.693 2876.364 1950.997 3979.079 433.345 3400.835 −41.311 

4400 1111.567 2901.908 1972.319 4090.192 428.089 3469.904 −41.192 

4500 1112.386 2926.898 1993.255 4201.390 422.473 3539.156 −41.081 

4600 1113.154 2951.355 2013.819 4312.668 416.440 3608.549 −40.976 

4700 1113.875 2975.303 2034.022 4424.019 410.008 3677.952 −40.875 

4800 1114.553 2998.761 2053.877 4535.441 403.226 3747.612 −40.781 

4900 1115.191 3021.749 2073.396 4646.929 396.013 3817.268 −40.692 

5000 1115.793 3044.285 2092.589 4758.478 388.473 3887.279 −40.609 

861
 
3.423. Pyranthrene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 191-13-9 

Point Group: C2h 

Length: 18.01 Å 

Width: 10.44 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.726 

Cartesian coordinates:

C 6.0821 -1.5987 0.0000 C -2.4887 0.5454 0.0000 H 6.4851 1.7888 0.0000

C 6.7273 -0.3455 0.0000 C -3.8067 -1.9611 0.0000 H 4.1930 -2.6413 0.0000

C 5.9897 0.8111 0.0000 C -0.3349 -0.6168 0.0000 H 4.3348 2.9228 0.0000

C 4.7120 -1.6705 0.0000 C -1.7580 -0.6526 0.0000 H 2.1775 4.0866 0.0000

C 3.9264 -0.4923 0.0000 C -2.4366 -1.9176 0.0000 H -0.2979 4.0122 0.0000

C 4.5728 0.7593 0.0000 C -1.6413 -3.1302 0.0000 H -2.3926 2.7109 0.0000

C 3.8068 1.9611 0.0000 C -0.2953 -3.0904 0.0000 H 2.3928 -2.7108 0.0000

C 2.4366 1.9177 0.0000 C 0.4214 -1.8310 0.0000 H -4.3347 -2.9228 0.0000

C 1.6414 3.1303 0.0000 C -4.5728 -0.7593 0.0000 H -2.1774 -4.0865 0.0000

C 0.2954 3.0904 0.0000 C -3.9264 0.4924 0.0000 H 0.2980 -4.0121 0.0000

C -0.4213 1.8311 0.0000 C -4.7122 1.6705 0.0000 H -4.1934 2.6413 0.0000

C -1.7963 1.7842 0.0000 C -6.0823 1.5985 0.0000 H -6.6853 2.5124 0.0000

C 1.7580 0.6527 0.0000 C -6.7274 0.3453 0.0000 H -7.8216 0.3059 0.0000

C 0.3350 0.6169 0.0000 C -5.9897 -0.8113 0.0000 H -6.4850 -1.7890 0.0000

C 1.7964 -1.7841 0.0000 H 6.6849 -2.5127 0.0000

C 2.4887 -0.5453 0.0000 H 7.8215 -0.3063 0.0000

862
 
Table 3.423: Table of thermodynamic data as a function of temperature for Pyranthrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.624 468.032 468.032 ∞

100 114.289 350.962 818.214 −46.725 494.781 543.122 −283.692 

200 233.987 464.986 612.942 −29.591 480.583 597.137 −155.953 

250 302.683 524.531 589.271 −16.185 473.941 627.043 −131.011 

298.15 369.397 583.564 583.564 0.000 468.032 657.082 −115.116 

300 371.927 585.857 583.571 0.686 467.814 658.253 −114.610 

350 438.430 648.235 588.346 20.961 462.368 690.436 −103.040 

400 500.110 710.867 599.748 44.448 457.638 723.338 −94.456 

450 556.017 773.057 615.556 70.876 453.538 756.802 −87.845 

500 606.017 834.278 634.377 99.951 449.977 790.716 −82.604 

600 689.878 952.485 677.631 164.912 444.167 859.439 −74.819 

700 756.136 1064.002 724.945 237.340 439.900 929.016 −69.323 

800 809.165 1168.558 773.933 315.700 437.006 999.091 −65.233 

900 852.264 1266.437 823.278 398.843 435.307 1069.448 −62.068 

1000 887.768 1358.128 872.228 485.900 434.642 1139.953 −59.544 

1100 917.336 1444.170 920.352 576.199 434.809 1210.492 −57.480 

1200 942.180 1525.084 967.409 669.210 435.666 1280.965 −55.758 

1300 963.212 1601.352 1013.269 764.508 437.027 1351.358 −54.297 

1400 981.135 1673.407 1057.872 861.749 438.755 1421.635 −53.041 

1500 996.501 1741.636 1101.202 960.650 440.772 1491.781 −51.947 

1600 1009.748 1806.382 1143.270 1060.979 442.943 1561.775 −50.986 

1700 1021.229 1867.950 1184.102 1162.541 445.193 1631.606 −50.132 

1800 1031.229 1926.611 1223.736 1265.175 447.445 1701.374 −49.372 

1900 1039.981 1982.607 1262.214 1368.745 449.669 1770.959 −48.686 

2000 1047.674 2036.150 1299.582 1473.136 451.810 1840.458 −48.067 

2100 1054.468 2087.434 1335.887 1578.250 453.786 1909.837 −47.504 

2200 1060.490 2136.630 1371.174 1684.004 455.598 1979.129 −46.990 

2300 1065.850 2183.891 1405.488 1790.326 457.242 2048.343 −46.518 

2400 1070.638 2229.356 1438.875 1897.155 458.643 2117.436 −46.084 

2500 1074.931 2273.151 1471.376 2004.437 459.815 2186.599 −45.686 

2600 1078.792 2315.387 1503.030 2112.127 460.721 2255.593 −45.314 

2700 1082.276 2356.167 1533.877 2220.183 461.365 2324.638 −44.972 

2800 1085.430 2395.585 1563.952 2328.571 461.721 2393.685 −44.654 

2900 1088.292 2433.725 1593.290 2437.259 461.758 2462.668 −44.357 

3000 1090.897 2470.664 1621.924 2546.221 461.523 2531.685 −44.080 

3100 1093.274 2506.474 1649.883 2655.431 460.933 2600.628 −43.819 

3200 1095.449 2541.219 1677.197 2764.869 460.035 2669.678 −43.577 

3300 1097.443 2574.958 1703.893 2874.515 458.809 2738.804 −43.351 

3400 1099.276 2607.748 1729.997 2984.352 457.224 2807.876 −43.137 

3500 1100.964 2639.638 1755.534 3094.365 455.288 2876.980 −42.936 

3600 1102.522 2670.675 1780.525 3204.541 453.023 2946.242 −42.748 

3700 1103.962 2700.903 1804.993 3314.866 450.396 3015.587 −42.572 

3800 1105.297 2730.362 1828.959 3425.330 447.380 3084.946 −42.405 

3900 1106.535 2759.089 1852.442 3535.922 444.018 3154.329 −42.247 

4000 1107.687 2787.118 1875.460 3646.634 440.294 3223.957 −42.100 

4100 1108.759 2814.483 1898.030 3757.457 436.169 3293.601 −41.960 

4200 1109.759 2841.214 1920.170 3868.383 431.673 3363.341 −41.828 

4300 1110.693 2867.338 1941.895 3979.406 426.793 3433.094 −41.703 

4400 1111.567 2892.883 1963.219 4090.520 421.536 3503.065 −41.586 

4500 1112.386 2917.872 1984.157 4201.718 415.920 3573.220 −41.476 

4600 1113.154 2942.329 2004.722 4312.995 409.888 3643.516 −41.373 

4700 1113.875 2966.277 2024.926 4424.347 403.455 3713.821 −41.274 

4800 1114.553 2989.735 2044.783 4535.769 396.673 3784.384 −41.182 

4900 1115.191 3012.723 2064.303 4647.256 389.461 3854.942 −41.093 

5000 1115.793 3035.259 2083.498 4758.806 381.920 3925.856 −41.012 

863
 
3.424. Benzo[c]naphtho[7,8,1,2,3-pqrst]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-80-5 

Point Group: Cs 

Length: 17.94 Å 

Width: 10.36 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.732 

Cartesian coordinates:

C 5.8890 -1.2312 0.0000 C 1.6703 -1.6880 0.0000 H 6.1025 2.1749 0.0000

C 6.4523 0.0501 0.0000 C 2.5488 -2.8378 0.0000 H 3.8569 3.1919 0.0000

C 5.6530 1.1755 0.0000 C 3.8907 -2.6961 0.0000 H 1.6162 4.2033 0.0000

C 4.2492 1.0506 0.0000 C 4.5093 -1.3887 0.0000 H -0.8460 3.9459 0.0000

C 3.3969 2.1960 0.0000 C -1.9798 -0.8138 0.0000 H -2.8359 2.5044 0.0000

C 2.0329 2.0582 0.0000 C -2.7819 0.3344 0.0000 H -0.1658 -2.8204 0.0000

C 1.1522 3.2102 0.0000 C -3.9486 -2.2385 0.0000 H 2.0863 -3.8316 0.0000

C -0.1869 3.0699 0.0000 C -2.5984 -2.1048 0.0000 H 4.5508 -3.5712 0.0000

C -0.8125 1.7619 0.0000 C -4.7947 -1.0840 0.0000 H -4.4165 -3.2297 0.0000

C -2.1784 1.6201 0.0000 C -4.2198 0.1997 0.0000 H -1.9410 -2.9879 0.0000

C 1.4369 0.7499 0.0000 C -5.0721 1.3286 0.0000 H -4.6154 2.3300 0.0000

C 0.0240 0.6009 0.0000 C -6.4375 1.1768 0.0000 H -7.0911 2.0552 0.0000

C -0.5500 -0.6854 0.0000 C -7.0083 -0.1093 0.0000 H -8.0982 -0.2140 0.0000

C 0.2983 -1.8212 0.0000 C -6.2022 -1.2219 0.0000 H -6.6388 -2.2271 0.0000

C 3.6760 -0.2399 0.0000 H 6.5411 -2.1120 0.0000

C 2.2568 -0.3858 0.0000 H 7.5425 0.1552 0.0000

864
 
Table 3.424: Table of thermodynamic 

Benzo[c]naphtho[7,8,1,2,3-pqrst]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

114.343 

233.597 

302.196 

S ◦

0.0 

361.112 

474.968 

534.417 

− G◦−H◦(298 K) 

T

∞

827.613 

622.682 

599.050 

H◦(T) − H◦(Tr) 

−53.651 

−46.650 

−29.543 

−16.158 

Δf H◦

465.226 

492.050 

477.825 

471.162 

Δf G◦

465.226 

539.376 

592.383 

621.792 

log Kf

∞

−281.735 

−154.711 

−129.914 

298.15 368.767 593.353 593.353 0.000 465.226 651.357 −114.113 

300 

350 

400 

450 

500 

371.291 

437.650 

499.224 

555.071 

605.048 

595.641 

657.911 

720.431 

782.513 

843.633 

593.360 

598.126 

609.508 

625.288 

644.076 

0.685 

20.925 

44.369 

70.751 

99.778 

465.006 

459.524 

454.753 

450.607 

446.998 

652.510 

684.207 

716.628 

749.616 

783.060 

−113.610 

−102.110 

−93.580 

−87.011 

−81.804 

600 

700 

800 

900 

1000 

688.934 

755.261 

808.371 

851.549 

887.124 

961.664 

1073.040 

1177.485 

1275.274 

1366.894 

687.258 

734.497 

783.414 

832.692 

881.580 

164.644 

236.980 

315.256 

398.324 

485.313 

441.091 

436.734 

433.756 

431.982 

431.249 

850.857 

919.523 

988.700 

1058.169 

1127.793 

−74.072 

−68.614 

−64.554 

−61.413 

−58.909 

1100 

1200 

1300 

1400 

1500 

916.757 

941.658 

962.740 

980.708 

996.113 

1452.877 

1533.744 

1609.972 

1681.994 

1750.194 

929.649 

976.654 

1022.468 

1067.028 

1110.320 

575.551 

668.507 

763.756 

860.952 

959.812 

431.355 

432.157 

433.468 

435.152 

437.128 

1197.460 

1267.064 

1336.593 

1406.010 

1475.298 

−56.861 

−55.153 

−53.704 

−52.458 

−51.373 

1600 

1700 

1800 

1900 

2000 

1009.394 

1020.906 

1030.933 

1039.708 

1047.424 

1814.916 

1876.464 

1935.108 

1991.088 

2044.618 

1152.352 

1193.151 

1232.755 

1271.205 

1308.547 

1060.104 

1161.632 

1264.235 

1367.777 

1472.142 

439.261 

441.478 

443.699 

445.895 

448.010 

1544.438 

1613.417 

1682.334 

1751.070 

1819.721 

−50.420 

−49.573 

−48.819 

−48.139 

−47.525 

2100 

2200 

2300 

2400 

2500 

1054.236 

1060.276 

1065.651 

1070.454 

1074.759 

2095.890 

2145.076 

2192.328 

2237.785 

2281.572 

1344.828 

1380.092 

1414.386 

1447.754 

1480.236 

1577.232 

1682.963 

1789.265 

1896.074 

2003.339 

449.961 

451.751 

453.374 

454.756 

455.911 

1888.255 

1956.702 

2025.071 

2093.321 

2161.642 

−46.967 

−46.457 

−45.990 

−45.559 

−45.164 

2600 

2700 

2800 

2900 

3000 

1078.631 

1082.126 

1085.288 

1088.159 

1090.772 

2323.801 

2364.576 

2403.988 

2442.123 

2479.058 

1511.874 

1542.704 

1572.765 

1602.089 

1630.708 

2111.012 

2219.053 

2327.426 

2436.100 

2545.049 

456.800 

457.428 

457.770 

457.792 

457.545 

2229.794 

2297.998 

2366.205 

2434.348 

2502.524 

−44.796 

−44.457 

−44.141 

−43.846 

−43.572 

3100 

3200 

3300 

3400 

3500 

1093.157 

1095.338 

1097.338 

1099.177 

1100.870 

2514.864 

2549.605 

2583.342 

2616.128 

2648.015 

1658.655 

1685.957 

1712.642 

1738.735 

1764.261 

2654.247 

2763.674 

2873.309 

2983.136 

3093.139 

456.943 

456.033 

454.797 

453.202 

451.255 

2570.629 

2638.839 

2707.127 

2775.361 

2843.627 

−43.314 

−43.074 

−42.849 

−42.637 

−42.438 

3600 

3700 

3800 

3900 

4000 

1102.433 

1103.878 

1105.216 

1106.459 

1107.614 

2679.050 

2709.275 

2738.732 

2767.457 

2795.485 

1789.243 

1813.702 

1837.659 

1861.133 

1884.143 

3203.306 

3313.622 

3424.078 

3534.662 

3645.366 

448.981 

446.346 

443.321 

439.952 

436.220 

2912.051 

2980.559 

3049.081 

3117.627 

3186.418 

−42.252 

−42.077 

−41.912 

−41.755 

−41.609 

4100 

4200 

4300 

4400 

4500 

1108.689 

1109.692 

1110.630 

1111.506 

1112.327 

2822.848 

2849.577 

2875.699 

2901.242 

2926.230 

1906.706 

1928.838 

1950.556 

1971.873 

1992.804 

3756.182 

3867.102 

3978.118 

4089.226 

4200.418 

432.088 

427.586 

422.698 

417.436 

411.814 

3255.226 

3324.130 

3393.046 

3462.181 

3531.500 

−41.471 

−41.341 

−41.216 

−41.100 

−40.992 

4600 

4700 

4800 

4900 

5000 

1113.097 

1113.821 

1114.501 

1115.141 

1115.745 

2950.687 

2974.633 

2998.090 

3021.077 

3043.612 

2013.363 

2033.562 

2053.412 

2072.927 

2092.116 

4311.689 

4423.036 

4534.452 

4645.935 

4757.479 

405.775 

399.338 

392.550 

385.332 

377.787 

3600.960 

3670.430 

3740.157 

3809.880 

3879.958 

−40.889 

−40.791 

−40.700 

−40.613 

−40.533 

865
 
3.425. Phenanthro[2,3,4,5-tuvab]picene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-81-6 

Point Group: Cs 

Length: 17.73 Å 

Width: 10.23 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.734 

Cartesian coordinates:

C 6.4563 -0.2632 0.0000 C -4.6760 1.2901 0.0000 H 6.3771 3.1326 0.0000

C 6.9144 1.0363 0.0000 C -6.0306 1.0123 0.0000 H 3.9254 2.6881 0.0000

C 6.0038 2.1034 0.0000 C -6.4814 -0.3195 0.0000 H 2.8865 -3.1794 0.0000

C 4.6480 1.8579 0.0000 C -5.5900 -1.3657 0.0000 H 5.3240 -2.6965 0.0000

C 5.0721 -0.5293 0.0000 C -2.3422 0.4880 0.0000 H 2.1650 2.3409 0.0000

C 4.1563 0.5366 0.0000 C -3.7379 0.2185 0.0000 H -0.1575 3.1403 0.0000

C 3.2622 -2.1447 0.0000 C -4.1957 -1.1182 0.0000 H -2.4841 3.9440 0.0000

C 4.5885 -1.8838 0.0000 C -3.2543 -2.1804 0.0000 H -4.9129 3.4611 0.0000

C 2.2872 -1.0858 0.0000 C -0.0235 -0.3035 0.0000 H -6.7607 1.8295 0.0000

C 2.7312 0.2589 0.0000 C -1.4278 -0.5707 0.0000 H -7.5589 -0.5158 0.0000

C 1.8005 1.3008 0.0000 C -1.9010 -1.9212 0.0000 H -5.9464 -2.4020 0.0000

C 0.4286 1.0420 0.0000 C -0.9232 -2.9849 0.0000 H -3.6208 -3.2143 0.0000

C -0.5262 2.1071 0.0000 C 0.4001 -2.7190 0.0000 H -1.2905 -4.0177 0.0000

C -1.8704 1.8473 0.0000 C 0.9049 -1.3654 0.0000 H 1.1426 -3.5318 0.0000

C -2.8544 2.9122 0.0000 H 7.1627 -1.1012 0.0000

C -4.1757 2.6498 0.0000 H 7.9895 1.2433 0.0000

866
 
Table 3.425: Table of thermodynamic data as a function of temperature for Phenanthro[2,3,4,5­

tuvab]picene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −54.114 475.012 475.012 ∞

100 115.496 363.444 833.697 −47.025 501.461 548.554 −286.529 

200 235.522 478.311 627.149 −29.768 487.387 601.276 −157.034 

250 304.510 538.233 603.340 −16.277 480.830 630.506 −131.734 

298.15 371.354 597.601 597.601 0.000 475.012 659.877 −115.605 

300 373.886 599.906 597.608 0.689 474.797 661.022 −115.092 

350 440.403 662.589 602.407 21.064 469.450 692.495 −103.347 

400 502.025 725.480 613.862 44.647 464.818 724.673 −94.631 

450 557.836 787.891 629.738 71.169 460.811 757.400 −87.915 

500 607.720 849.298 648.634 100.332 457.338 790.567 −82.588 

600 691.337 967.794 692.041 165.452 451.686 857.773 −74.674 

700 757.367 1079.518 739.498 238.014 447.554 925.808 −69.083 

800 810.202 1184.225 788.617 316.487 444.773 994.324 −64.921 

900 853.140 1282.217 838.078 399.725 443.169 1063.109 −61.700 

1000 888.512 1373.993 887.130 486.863 442.585 1132.030 −59.130 

1100 917.972 1460.100 935.345 577.231 442.821 1200.980 −57.029 

1200 942.728 1541.066 982.482 670.301 443.737 1269.858 −55.274 

1300 963.689 1617.375 1028.413 765.650 445.149 1338.650 −53.786 

1400 981.552 1689.463 1073.081 862.936 446.922 1407.323 −52.507 

1500 996.868 1757.719 1116.468 961.876 448.978 1475.862 −51.393 

1600 1010.074 1822.487 1158.588 1062.239 451.183 1544.247 −50.413 

1700 1021.520 1884.074 1199.467 1163.832 453.464 1612.466 −49.544 

1800 1031.490 1942.751 1239.144 1266.494 455.744 1680.620 −48.769 

1900 1040.216 1998.760 1277.661 1370.089 457.993 1748.591 −48.071 

2000 1047.887 2052.315 1315.064 1474.502 460.156 1816.473 −47.440 

2100 1054.661 2103.609 1351.401 1579.636 462.152 1884.236 −46.867 

2200 1060.667 2152.813 1386.719 1685.409 463.983 1951.910 −46.343 

2300 1066.012 2200.082 1421.061 1791.748 465.644 2019.505 −45.863 

2400 1070.788 2245.554 1454.474 1898.592 467.060 2086.979 −45.421 

2500 1075.069 2289.354 1486.998 2005.889 468.247 2154.522 −45.015 

2600 1078.920 2331.595 1518.675 2113.592 469.166 2221.895 −44.637 

2700 1082.395 2372.380 1549.543 2221.660 469.822 2289.319 −44.289 

2800 1085.540 2411.802 1579.638 2330.059 470.190 2356.745 −43.965 

2900 1088.395 2449.946 1608.995 2438.758 470.237 2424.106 −43.662 

3000 1090.993 2486.889 1637.645 2547.730 470.012 2491.500 −43.380 

3100 1093.364 2522.701 1665.621 2656.950 469.432 2558.821 −43.115 

3200 1095.534 2557.449 1692.950 2766.396 468.542 2626.248 −42.868 

3300 1097.523 2591.191 1719.661 2876.050 467.324 2693.751 −42.638 

3400 1099.351 2623.983 1745.779 2985.895 465.747 2761.199 −42.420 

3500 1101.035 2655.875 1771.328 3095.916 463.818 2828.679 −42.215 

3600 1102.589 2686.914 1796.332 3206.098 461.560 2896.318 −42.024 

3700 1104.026 2717.144 1820.812 3316.430 458.940 2964.039 −41.844 

3800 1105.357 2746.604 1844.789 3426.900 455.930 3031.773 −41.674 

3900 1106.593 2775.333 1868.282 3537.498 452.574 3099.532 −41.513 

4000 1107.741 2803.364 1891.310 3648.215 448.855 3167.536 −41.363 

4100 1108.811 2830.730 1913.890 3759.043 444.736 3235.555 −41.221 

4200 1109.809 2857.462 1936.039 3869.975 440.245 3303.671 −41.086 

4300 1110.740 2883.587 1957.773 3981.003 435.369 3371.799 −40.958 

4400 1111.612 2909.133 1979.105 4092.121 430.117 3440.145 −40.839 

4500 1112.429 2934.123 2000.051 4203.324 424.506 3508.674 −40.727 

4600 1113.195 2958.582 2020.624 4314.605 418.477 3577.345 −40.621 

4700 1113.914 2982.530 2040.836 4425.961 412.049 3646.025 −40.520 

4800 1114.591 3005.989 2060.700 4537.386 405.271 3714.962 −40.426 

4900 1115.227 3028.978 2080.227 4648.878 398.062 3783.895 −40.336 

5000 1115.828 3051.514 2099.428 4760.431 390.525 3853.183 −40.253 

867
 
3.426. Naphtho[7,8,1,2,3-tuvwx]hexaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 119123-36-3 

Point Group: Cs 

Length: 17.96 Å 

Width: 10.35 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.734 

Cartesian coordinates:

C 6.3752 -1.5641 0.0000 C -2.3971 -0.6326 0.0000 H 6.3197 1.8504 0.0000

C 6.8465 -0.2289 0.0000 C -1.4919 -1.7048 0.0000 H 4.6495 -2.8538 0.0000

C 5.9635 0.8139 0.0000 C 1.7929 0.0777 0.0000 H 4.0315 2.6781 0.0000

C 5.0332 -1.8221 0.0000 C 0.3794 -0.1540 0.0000 H 1.7348 3.5316 0.0000

C 4.0871 -0.7591 0.0000 C -0.1194 -1.4835 0.0000 H -0.5584 4.3939 0.0000

C 4.5591 0.5730 0.0000 C 0.8203 -2.5730 0.0000 H -2.9976 3.9802 0.0000

C 3.6457 1.6510 0.0000 C 2.1540 -2.3407 0.0000 H -4.8814 2.4193 0.0000

C 2.2828 1.4198 0.0000 C 2.6828 -1.0036 0.0000 H -1.8905 -2.7322 0.0000

C 1.3406 2.5077 0.0000 C -3.8263 -0.8555 0.0000 H 0.4260 -3.5956 0.0000

C -0.0025 2.2797 0.0000 C -4.6997 0.2474 0.0000 H 2.8793 -3.1692 0.0000

C -0.9583 3.3732 0.0000 C -6.0961 0.0297 0.0000 H -6.7709 0.8934 0.0000

C -2.2838 3.1480 0.0000 C -6.6007 -1.2500 0.0000 H -7.6826 -1.4181 0.0000

C -2.8280 1.8015 0.0000 C -5.7298 -2.3529 0.0000 H -6.1435 -3.3666 0.0000

C -4.1751 1.5797 0.0000 C -4.3679 -2.1592 0.0000 H -3.6735 -3.0133 0.0000

C -0.5178 0.9282 0.0000 H 7.1001 -2.3847 0.0000

C -1.9080 0.6914 0.0000 H 7.9260 -0.0460 0.0000

868
 
Table 3.426: Table of thermodynamic data as a function of temperature for Naphtho[7,8,1,2,3­

tuvwx]hexaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −54.149 478.123 478.123 ∞

100 116.046 361.572 832.329 −47.076 504.521 551.802 −288.226 

200 235.774 476.796 625.637 −29.768 490.497 604.689 −157.925 

250 304.498 536.745 601.831 −16.272 483.946 633.994 −132.463 

298.15 371.173 596.095 596.095 0.000 478.123 663.437 −116.229 

300 373.700 598.399 596.102 0.689 477.908 664.585 −115.712 

350 440.114 661.044 600.898 21.051 472.548 696.134 −103.890 

400 501.682 723.893 612.346 44.619 467.900 728.390 −95.116 

450 557.468 786.262 628.212 71.123 463.876 761.198 −88.356 

500 607.348 847.630 647.096 100.267 460.384 794.447 −82.994 

600 690.987 966.059 690.475 165.351 454.696 861.824 −75.027 

700 757.058 1077.732 737.904 237.879 450.531 930.035 −69.399 

800 809.934 1182.401 786.997 316.324 447.721 998.731 −65.209 

900 852.911 1280.363 836.433 399.537 446.093 1067.700 −61.966 

1000 888.317 1372.117 885.463 486.654 445.487 1136.808 −59.380 

1100 917.805 1458.208 933.658 577.004 445.705 1205.946 −57.264 

1200 942.585 1539.160 980.778 670.059 446.606 1275.014 −55.499 

1300 963.564 1615.458 1026.693 765.395 448.004 1343.997 −54.001 

1400 981.444 1687.538 1071.346 862.668 449.765 1412.862 −52.713 

1500 996.774 1755.786 1114.721 961.598 451.812 1481.594 −51.593 

1600 1009.990 1820.549 1156.829 1061.953 454.008 1550.173 −50.607 

1700 1021.445 1882.131 1197.697 1163.538 456.281 1618.586 −49.732 

1800 1031.424 1940.804 1237.364 1266.193 458.554 1686.935 −48.953 

1900 1040.156 1996.809 1275.872 1369.781 460.796 1755.100 −48.250 

2000 1047.834 2050.362 1313.268 1474.189 462.954 1823.178 −47.616 

2100 1054.613 2101.653 1349.597 1579.318 464.945 1891.136 −47.038 

2200 1060.623 2150.855 1384.907 1685.086 466.771 1959.006 −46.512 

2300 1065.972 2198.122 1419.244 1791.421 468.428 2026.797 −46.029 

2400 1070.751 2243.592 1452.650 1898.261 469.840 2094.467 −45.584 

2500 1075.035 2287.391 1485.169 2005.554 471.023 2162.206 −45.176 

2600 1078.888 2329.631 1516.841 2113.254 471.939 2229.775 −44.796 

2700 1082.366 2370.415 1547.704 2221.319 472.593 2297.396 −44.445 

2800 1085.513 2409.836 1577.794 2329.716 472.957 2365.018 −44.119 

2900 1088.370 2447.979 1607.147 2438.412 473.001 2432.576 −43.815 

3000 1090.970 2484.920 1635.793 2547.381 472.774 2500.167 −43.531 

3100 1093.343 2520.732 1663.765 2656.599 472.192 2567.685 −43.264 

3200 1095.513 2555.479 1691.091 2766.043 471.300 2635.308 −43.016 

3300 1097.504 2589.221 1717.798 2875.695 470.080 2703.009 −42.784 

3400 1099.333 2622.012 1743.913 2985.538 468.502 2770.654 −42.565 

3500 1101.018 2653.904 1769.459 3095.557 466.570 2838.331 −42.359 

3600 1102.573 2684.943 1794.460 3205.738 464.311 2906.167 −42.167 

3700 1104.011 2715.172 1818.937 3316.068 461.689 2974.085 −41.986 

3800 1105.343 2744.632 1842.912 3426.536 458.677 3042.017 −41.815 

3900 1106.579 2773.360 1866.403 3537.133 455.320 3109.973 −41.653 

4000 1107.728 2801.391 1889.428 3647.849 451.600 3178.174 −41.502 

4100 1108.799 2828.757 1912.006 3758.676 447.479 3246.391 −41.359 

4200 1109.797 2855.488 1934.153 3869.606 442.988 3314.703 −41.224 

4300 1110.729 2881.613 1955.885 3980.633 438.110 3383.029 −41.095 

4400 1111.601 2907.158 1977.215 4091.750 432.857 3451.572 −40.975 

4500 1112.419 2932.149 1998.159 4202.952 427.245 3520.299 −40.862 

4600 1113.185 2956.607 2018.730 4314.232 421.215 3589.167 −40.755 

4700 1113.905 2980.555 2038.941 4425.587 414.786 3658.045 −40.654 

4800 1114.582 3004.014 2058.803 4537.012 408.007 3727.180 −40.559 

4900 1115.219 3027.002 2078.328 4648.502 400.797 3796.310 −40.468 

5000 1115.819 3049.539 2097.528 4760.054 393.259 3865.796 −40.385 

869
 
3.427. Tribenzo[de,kl,rst]pentaphene
 

Other names: Terrylene 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 188-72-7 

Point Group: D2h 

Length: 15.96 Å 

Width: 9.168 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.741 

Cartesian coordinates:

C 2.8714 -1.2450 0.0000 C -0.6993 2.4253 0.0000 H 6.7797 -1.2268 0.0000

C 3.5855 -2.4261 0.0000 C -0.7073 0.0005 0.0000 H 6.7814 1.2172 0.0000

C 4.9943 -2.4217 0.0000 C -1.4105 1.2415 0.0000 H 5.5333 3.3697 0.0000

C 5.6839 -1.2385 0.0000 C -1.4123 -1.2395 0.0000 H 3.0491 3.3806 0.0000

C 2.8731 1.2409 0.0000 C -2.8732 -1.2409 0.0000 H -1.2477 -3.3812 0.0000

C 3.5717 -0.0025 0.0000 C -5.6857 -1.2304 0.0000 H 1.2429 -3.3829 0.0000

C 4.9831 -0.0035 0.0000 C -4.9978 -2.4146 0.0000 H 1.2478 3.3811 0.0000

C 5.6856 1.2305 0.0000 C -3.5890 -2.4210 0.0000 H -1.2429 3.3829 0.0000

C 4.9977 2.4146 0.0000 C -3.5717 0.0025 0.0000 H -6.7814 -1.2171 0.0000

C 3.5889 2.4210 0.0000 C -2.8714 1.2450 0.0000 H -5.5335 -3.3696 0.0000

C 1.4105 -1.2415 0.0000 C -3.5855 2.4262 0.0000 H -3.0492 -3.3806 0.0000

C -0.7027 -2.4244 0.0000 C -4.9943 2.4218 0.0000 H -3.0443 3.3849 0.0000

C 0.6993 -2.4254 0.0000 C -5.6839 1.2386 0.0000 H -5.5286 3.3775 0.0000

C 0.7073 -0.0005 0.0000 C -4.9831 0.0036 0.0000 H -6.7797 1.2269 0.0000

C 1.4122 1.2395 0.0000 H 3.0444 -3.3849 0.0000

C 0.7027 2.4243 0.0000 H 5.5287 -3.3775 0.0000

870
 
Table 3.427: Table of thermodynamic 

Tribenzo[de,kl,rst]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.278 

234.259 

302.485 

S ◦

0.0 

355.991 

470.790 

530.341 

− G◦−H◦(298 K) 

T

∞

824.110 

618.670 

595.017 

H◦(T) − H◦(Tr) 

−54.044 

−46.812 

−29.576 

−16.169 

Δf H◦

500.349 

527.011 

512.915 

506.274 

Δf G◦

500.349 

574.850 

628.309 

657.924 

log Kf

∞

−300.265 

−164.094 

−137.463 

298.15 368.960 589.316 589.316 0.000 500.349 687.684 −120.477 

300 

350 

400 

450 

500 

371.485 

437.918 

499.626 

555.601 

605.672 

591.606 

653.909 

716.473 

778.611 

839.792 

589.323 

594.092 

605.480 

621.272 

640.074 

0.685 

20.936 

44.397 

70.803 

99.859 

500.130 

494.659 

489.905 

485.782 

482.202 

688.845 

720.742 

753.362 

786.547 

820.184 

−119.936 

−107.563 

−98.377 

−91.298 

−85.682 

600 

700 

800 

900 

1000 

689.636 

755.936 

808.968 

852.055 

887.543 

957.946 

1069.429 

1173.959 

1271.814 

1363.482 

683.293 

730.575 

779.537 

828.858 

877.786 

164.792 

237.198 

315.538 

398.661 

485.696 

476.363 

472.075 

469.161 

467.442 

466.756 

888.359 

957.391 

1026.925 

1096.744 

1166.711 

−77.337 

−71.440 

−67.050 

−63.652 

−60.941 

1100 

1200 

1300 

1400 

1500 

917.099 

941.936 

962.967 

980.892 

996.263 

1449.502 

1530.396 

1606.644 

1678.681 

1746.893 

925.891 

972.930 

1018.773 

1063.360 

1106.675 

575.972 

668.959 

764.233 

861.449 

960.326 

466.900 

467.732 

469.068 

470.772 

472.766 

1236.717 

1306.658 

1376.520 

1446.269 

1515.888 

−58.726 

−56.876 

−55.308 

−53.960 

−52.787 

1600 

1700 

1800 

1900 

2000 

1009.517 

1021.007 

1031.017 

1039.778 

1047.482 

1811.624 

1873.178 

1931.827 

1987.811 

2041.345 

1148.729 

1189.548 

1229.170 

1267.636 

1304.993 

1060.631 

1162.171 

1264.783 

1368.333 

1472.704 

474.913 

477.140 

479.371 

481.574 

483.695 

1585.358 

1654.665 

1723.910 

1792.975 

1861.953 

−51.756 

−50.841 

−50.026 

−49.291 

−48.628 

2100 

2200 

2300 

2400 

2500 

1054.285 

1060.317 

1065.686 

1070.483 

1074.784 

2092.620 

2141.807 

2189.061 

2234.519 

2278.307 

1341.287 

1376.564 

1410.869 

1444.247 

1476.739 

1577.799 

1683.535 

1789.841 

1896.653 

2003.921 

485.653 

487.447 

489.074 

490.459 

491.616 

1930.814 

1999.588 

2068.284 

2136.861 

2205.508 

−48.025 

−47.475 

−46.971 

−46.507 

−46.081 

2600 

2700 

2800 

2900 

3000 

1078.653 

1082.144 

1085.305 

1088.173 

1090.785 

2320.538 

2361.313 

2400.726 

2438.862 

2475.797 

1508.385 

1539.225 

1569.293 

1598.624 

1627.251 

2111.596 

2219.639 

2328.014 

2436.690 

2545.640 

492.507 

493.138 

493.481 

493.505 

493.259 

2273.986 

2342.517 

2411.050 

2479.519 

2548.022 

−45.684 

−45.318 

−44.978 

−44.660 

−44.364 

3100 

3200 

3300 

3400 

3500 

1093.167 

1095.347 

1097.347 

1099.184 

1100.876 

2511.603 

2546.345 

2580.081 

2612.868 

2644.756 

1655.203 

1682.511 

1709.202 

1735.300 

1760.831 

2654.839 

2764.267 

2873.903 

2983.731 

3093.735 

492.659 

491.750 

490.514 

488.920 

486.974 

2616.452 

2684.989 

2753.603 

2822.162 

2890.754 

−44.086 

−43.827 

−43.585 

−43.356 

−43.141 

3600 

3700 

3800 

3900 

4000 

1102.438 

1103.882 

1105.220 

1106.462 

1107.617 

2675.790 

2706.016 

2735.473 

2764.198 

2792.225 

1785.818 

1810.281 

1834.243 

1857.721 

1880.734 

3203.901 

3314.218 

3424.674 

3535.259 

3645.964 

484.701 

482.066 

479.042 

475.673 

471.941 

2959.505 

3028.339 

3097.186 

3166.058 

3235.175 

−42.940 

−42.752 

−42.573 

−42.404 

−42.246 

4100 

4200 

4300 

4400 

4500 

1108.692 

1109.695 

1110.632 

1111.508 

1112.329 

2819.589 

2846.318 

2872.441 

2897.984 

2922.972 

1903.301 

1925.437 

1947.158 

1968.478 

1989.412 

3756.780 

3867.700 

3978.717 

4089.824 

4201.017 

467.809 

463.307 

458.420 

453.158 

447.536 

3304.309 

3373.539 

3442.781 

3512.242 

3581.887 

−42.097 

−41.955 

−41.821 

−41.695 

−41.577 

4600 

4700 

4800 

4900 

5000 

1113.099 

1113.822 

1114.502 

1115.143 

1115.746 

2947.428 

2971.374 

2994.831 

3017.818 

3040.353 

2009.974 

2030.175 

2050.029 

2069.546 

2088.737 

4312.288 

4423.635 

4535.051 

4646.534 

4758.079 

441.498 

435.060 

428.273 

421.055 

413.510 

3651.673 

3721.468 

3791.521 

3861.570 

3931.974 

−41.465 

−41.359 

−41.259 

−41.164 

−41.076 

871
 
3.428. Anthra[8,9,1,2-lmnop]benzo[a]naphthacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-87-2 

Point Group: C1 

Length: 16.82 Å 

Width: 9.515 Å 

Breadth: 4.901 Å 

L/B Ratio: 1.767 

Cartesian coordinates:

C 6.3477 -1.5858 -0.4032 C -4.8444 0.5430 -0.1877 H 3.0495 -2.2874 -0.8208

C 6.2541 -0.2659 -0.0198 C -6.0616 -0.1133 -0.2107 H 5.2551 -3.3329 -1.0566

C 3.9443 -1.7066 -0.5588 C -6.1162 -1.5121 -0.0822 H 5.8800 2.3067 0.5336

C 5.1811 -2.2994 -0.7023 C -4.9671 -2.2507 0.0703 H 3.7071 3.5067 0.4468

C 3.8089 -0.3779 -0.1046 C -2.3827 0.4534 -0.0143 H 1.3688 3.5247 0.1249

C 4.9958 0.3567 0.0981 C -3.6426 -0.2061 -0.0341 H -1.0508 3.6130 -0.1843

C 4.9406 1.7709 0.3551 C -3.7041 -1.6112 0.0988 H -3.5029 3.7061 -0.3856

C 3.7586 2.4187 0.3212 C -2.5033 -2.3488 0.2644 H -5.6898 2.5420 -0.4320

C 2.5190 0.2777 0.0792 C 0.0698 0.3630 0.1174 H -6.9914 0.4545 -0.3291

C 2.5220 1.6967 0.1517 C -1.2043 -0.2894 0.1278 H -7.0912 -2.0104 -0.1041

C 1.3351 2.4279 0.1034 C -1.2838 -1.7089 0.2833 H -5.0139 -3.3408 0.1718

C 0.1031 1.7781 0.0280 C -0.0507 -2.4292 0.4856 H -2.5602 -3.4380 0.3810

C -1.1112 2.5205 -0.1056 C 1.1426 -1.8011 0.4452 H -0.1136 -3.5044 0.6904

C -2.3225 1.8847 -0.1388 C 1.2726 -0.3830 0.1923 H 2.0571 -2.3791 0.6379

C -3.5650 2.6158 -0.2905 H 7.3244 -2.0716 -0.4942

C -4.7540 1.9831 -0.3154 H 7.1604 0.3172 0.1808

872
 
Table 3.428: Table of thermodynamic data as a function of temperature for Anthra[8,9,1,2­

lmnop]benzo[a]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.443 499.057 499.057 ∞

100 112.687 355.885 822.101 −46.622 525.909 573.758 −299.694 

200 233.574 469.101 617.086 −29.597 511.602 627.333 −163.839 

250 302.786 528.614 593.404 −16.197 504.953 657.035 −137.277 

298.15 369.783 587.692 587.692 0.000 499.057 686.876 −120.335 

300 372.321 589.987 587.699 0.686 498.839 688.039 −119.796 

350 438.972 652.439 592.479 20.986 493.417 720.014 −107.454 

400 500.717 715.148 603.895 44.501 488.716 752.704 −98.291 

450 556.643 777.411 619.722 70.960 484.647 785.952 −91.229 

500 606.635 838.698 638.565 100.066 481.117 819.646 −85.626 

600 690.439 957.013 681.868 165.087 475.366 887.922 −77.299 

700 756.623 1068.611 729.229 237.567 471.152 957.041 −71.414 

800 809.580 1173.227 778.262 315.972 468.303 1026.653 −67.032 

900 852.615 1271.151 827.647 399.154 466.643 1096.541 −63.640 

1000 888.066 1362.876 876.633 486.243 466.010 1166.572 −60.934 

1100 917.589 1448.944 924.790 576.570 466.205 1236.636 −58.722 

1200 942.396 1529.879 971.876 669.604 467.085 1306.630 −56.875 

1300 963.399 1606.163 1017.761 764.922 468.465 1376.542 −55.309 

1400 981.297 1678.231 1062.388 862.181 470.211 1446.338 −53.962 

1500 996.642 1746.470 1105.739 961.097 472.244 1516.001 −52.791 

1600 1009.872 1811.225 1147.825 1061.439 474.427 1585.511 −51.761 

1700 1021.339 1872.800 1188.675 1163.013 476.689 1654.858 −50.847 

1800 1031.327 1931.467 1228.324 1265.657 478.952 1724.140 −50.032 

1900 1040.068 1987.467 1266.817 1369.236 481.185 1793.239 −49.299 

2000 1047.753 2041.016 1304.198 1473.636 483.334 1862.251 −48.636 

2100 1054.539 2092.303 1340.514 1578.757 485.318 1931.145 −48.034 

2200 1060.555 2141.502 1375.812 1684.518 487.137 1999.949 −47.484 

2300 1065.909 2188.766 1410.137 1790.846 488.787 2068.676 −46.980 

2400 1070.692 2234.234 1443.533 1897.681 490.193 2137.281 −46.516 

2500 1074.981 2278.030 1476.043 2004.968 491.371 2205.956 −46.090 

2600 1078.838 2320.268 1507.705 2112.662 492.281 2274.462 −45.694 

2700 1082.319 2361.050 1538.560 2220.723 492.930 2343.019 −45.327 

2800 1085.469 2400.469 1568.642 2329.115 493.290 2411.578 −44.988 

2900 1088.328 2438.610 1597.987 2437.807 493.330 2480.073 −44.670 

3000 1090.931 2475.551 1626.627 2546.772 493.099 2548.600 −44.374 

3100 1093.306 2511.362 1654.592 2655.986 492.513 2617.055 −44.096 

3200 1095.479 2546.107 1681.912 2765.427 491.618 2685.616 −43.837 

3300 1097.471 2579.848 1708.613 2875.076 490.394 2754.253 −43.595 

3400 1099.302 2612.638 1734.722 2984.916 488.812 2822.836 −43.367 

3500 1100.989 2644.529 1760.263 3094.931 486.878 2891.451 −43.152 

3600 1102.545 2675.567 1785.259 3205.109 484.616 2960.224 −42.951 

3700 1103.984 2705.796 1809.732 3315.436 481.991 3029.080 −42.762 

3800 1105.318 2735.255 1833.702 3425.902 478.977 3097.949 −42.583 

3900 1106.555 2763.982 1857.188 3536.497 475.618 3166.843 −42.414 

4000 1107.706 2792.012 1880.210 3647.210 471.895 3235.982 −42.257 

4100 1108.777 2819.378 1902.784 3758.035 467.772 3305.136 −42.107 

4200 1109.776 2846.109 1924.927 3868.963 463.278 3374.387 −41.966 

4300 1110.710 2872.234 1946.655 3979.988 458.399 3443.650 −41.831 

4400 1111.583 2897.778 1967.982 4091.103 453.144 3513.132 −41.705 

4500 1112.401 2922.768 1988.923 4202.303 447.530 3582.797 −41.587 

4600 1113.168 2947.226 2009.491 4313.582 441.499 3652.603 −41.476 

4700 1113.888 2971.174 2029.698 4424.935 435.068 3722.419 −41.369 

4800 1114.566 2994.632 2049.557 4536.358 428.287 3792.492 −41.270 

4900 1115.204 3017.620 2069.080 4647.847 421.076 3862.561 −41.175 

5000 1115.805 3040.156 2088.277 4759.398 413.536 3932.984 −41.087 

873
 
3.429. Dinaphtho[8,1,2-lmn:2'

,1',8'-qra]naphthacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 58052-99-6 

Point Group: C2 

Length: 16.80 Å 

Width: 9.445 Å 

Breadth: 4.950 Å 

L/B Ratio: 1.779 

Cartesian coordinates:

C -4.8416 1.8938 0.4081 C 2.6087 -2.3644 0.5696 H -1.1650 3.5389 0.1861

C -3.6496 2.5220 0.4073 C 1.4037 -1.7455 0.4907 H 1.1650 3.5389 -0.1861

C -2.4168 1.7942 0.1961 C 1.2717 -0.3617 0.1324 H 3.5793 3.6037 -0.5711

C -1.2093 2.4439 0.1273 C 2.4578 0.3767 -0.0163 H 5.7741 2.4440 -0.5780

C 0.0000 0.2972 0.0000 C -4.9301 0.4699 0.1742 H 7.0808 0.3867 -0.3140

C 0.0000 1.7129 0.0000 C -5.0743 -2.2832 -0.3342 H 7.2009 -2.0506 0.1235

C 1.2093 2.4439 -0.1272 C -6.2251 -1.5538 -0.1058 H 5.1295 -3.3580 0.5401

C 2.4168 1.7941 -0.1961 C -6.1584 -0.1802 0.1437 H 2.6791 -3.4222 0.8484

C 3.6496 2.5220 -0.4073 C -3.8194 -1.6495 -0.3058 H 0.4965 -2.3167 0.7307

C 4.8415 1.8938 -0.4081 C -3.7372 -0.2687 -0.0368 H -5.1295 -3.3580 -0.5401

C 4.9301 0.4699 -0.1743 C -2.4578 0.3767 0.0163 H -7.2008 -2.0507 -0.1235

C 6.1584 -0.1802 -0.1437 C -1.2718 -0.3616 -0.1323 H -7.0808 0.3867 0.3140

C 6.2251 -1.5537 0.1057 C -1.4037 -1.7454 -0.4906 H -0.4967 -2.3169 -0.7307

C 5.0743 -2.2832 0.3342 C -2.6086 -2.3644 -0.5696 H -2.6793 -3.4222 -0.8484

C 3.7372 -0.2687 0.0368 H -5.7741 2.4440 0.5780

C 3.8195 -1.6495 0.3057 H -3.5794 3.6037 0.5711

874
 
Table 3.429: Table of thermodynamic data as a function of temperature for Dinaphtho[8,1,2­

lmn:2'

,1',8'-qra]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.173 488.178 488.178 ∞

100 111.428 348.677 812.961 −46.428 515.224 563.794 −294.490 

200 232.632 461.069 608.672 −29.521 500.800 618.137 −161.438 

250 302.026 520.394 585.046 −16.163 494.109 648.246 −135.441 

298.15 369.110 579.346 579.346 0.000 488.178 678.486 −118.865 

300 371.650 581.637 579.353 0.685 487.960 679.665 −118.338 

350 438.343 643.989 584.125 20.952 482.505 712.060 −106.267 

400 500.116 706.615 595.523 44.437 477.773 745.174 −97.308 

450 556.068 768.810 611.329 70.866 473.675 778.851 −90.405 

500 606.088 830.037 630.148 99.945 470.117 812.976 −84.929 

600 689.954 948.258 673.402 164.914 464.314 882.123 −76.794 

700 756.199 1059.785 720.716 237.348 460.055 952.122 −71.047 

800 809.212 1164.349 769.707 315.714 457.166 1022.618 −66.769 

900 852.296 1262.232 819.053 398.861 455.471 1093.397 −63.458 

1000 887.787 1353.926 868.005 485.921 454.809 1164.321 −60.817 

1100 917.344 1439.969 916.132 576.221 454.977 1235.281 −58.657 

1200 942.181 1520.884 963.190 669.232 455.835 1306.174 −56.855 

1300 963.208 1597.152 1009.052 764.530 457.195 1376.987 −55.327 

1400 981.127 1669.206 1053.656 861.771 458.923 1447.684 −54.013 

1500 996.490 1737.434 1096.987 960.671 460.939 1518.250 −52.869 

1600 1009.735 1802.180 1139.056 1060.998 463.109 1588.665 −51.864 

1700 1021.215 1863.747 1179.889 1162.559 465.358 1658.916 −50.971 

1800 1031.215 1922.407 1219.523 1265.192 467.608 1729.103 −50.176 

1900 1039.966 1978.402 1258.002 1368.760 469.831 1799.109 −49.460 

2000 1047.660 2031.945 1295.370 1473.150 471.970 1869.028 −48.813 

2100 1054.453 2083.228 1331.675 1578.262 473.945 1938.829 −48.225 

2200 1060.476 2132.423 1366.962 1684.015 475.755 2008.541 −47.688 

2300 1065.836 2179.684 1401.277 1790.335 477.398 2078.175 −47.196 

2400 1070.625 2225.148 1434.664 1897.163 478.797 2147.689 −46.742 

2500 1074.918 2268.942 1467.165 2004.444 479.968 2217.273 −46.326 

2600 1078.780 2311.178 1498.819 2112.132 480.873 2286.688 −45.939 

2700 1082.264 2351.958 1529.666 2220.187 481.516 2356.154 −45.582 

2800 1085.418 2391.375 1559.741 2328.574 481.871 2425.622 −45.250 

2900 1088.281 2429.514 1589.080 2437.261 481.906 2495.026 −44.939 

3000 1090.886 2466.454 1617.713 2546.222 481.670 2564.464 −44.650 

3100 1093.264 2502.263 1645.672 2655.431 481.079 2633.828 −44.379 

3200 1095.439 2537.007 1672.986 2764.868 480.180 2703.299 −44.126 

3300 1097.434 2570.747 1699.682 2874.513 478.953 2772.846 −43.890 

3400 1099.267 2603.536 1725.786 2984.349 477.368 2842.339 −43.666 

3500 1100.955 2635.426 1751.323 3094.361 475.430 2911.864 −43.456 

3600 1102.514 2666.463 1776.314 3204.536 473.164 2981.548 −43.260 

3700 1103.955 2696.691 1800.782 3314.860 470.537 3051.314 −43.076 

3800 1105.289 2726.149 1824.748 3425.323 467.520 3121.094 −42.902 

3900 1106.528 2754.876 1848.231 3535.915 464.157 3190.898 −42.736 

4000 1107.680 2782.905 1871.249 3646.626 460.433 3260.948 −42.583 

4100 1108.753 2810.270 1893.819 3757.448 456.307 3331.013 −42.437 

4200 1109.753 2837.000 1915.959 3868.374 451.811 3401.175 −42.299 

4300 1110.687 2863.125 1937.683 3979.397 446.929 3471.349 −42.168 

4400 1111.561 2888.669 1959.008 4090.510 441.672 3541.741 −42.045 

4500 1112.380 2913.658 1979.945 4201.707 436.056 3612.317 −41.930 

4600 1113.148 2938.115 2000.510 4312.984 430.022 3683.035 −41.821 

4700 1113.869 2962.063 2020.715 4424.335 423.590 3753.761 −41.718 

4800 1114.548 2985.521 2040.572 4535.756 416.807 3824.746 −41.621 

4900 1115.186 3008.509 2060.092 4647.243 409.594 3895.725 −41.528 

5000 1115.788 3031.044 2079.286 4758.792 402.053 3967.060 −41.443 

875
 
3.430. Anthra[2,1,9,8-stuva]pentacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 120835-88-3 

Point Group: Cs 

Length: 17.76 Å 

Width: 9.579 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.854 

Cartesian coordinates:

C 7.1169 -1.0153 0.0000 C -4.9702 0.8590 0.0000 H 6.4137 2.3358 0.0000

C 7.3230 0.3968 0.0000 C -6.2549 0.3590 0.0000 H 5.6914 -2.6136 0.0000

C 6.2656 1.2499 0.0000 C -6.4774 -1.0344 0.0000 H 3.9808 2.6872 0.0000

C 5.8598 -1.5308 0.0000 C -5.4271 -1.9141 0.0000 H 3.2515 -2.2601 0.0000

C 4.7168 -0.6635 0.0000 C -2.5348 0.4574 0.0000 H 1.5803 3.0537 0.0000

C 4.9220 0.7454 0.0000 C -3.8602 -0.0402 0.0000 H -0.8338 3.4480 0.0000

C 3.8245 1.6012 0.0000 C -4.0880 -1.4365 0.0000 H -3.2575 3.8459 0.0000

C 3.4205 -1.1712 0.0000 C -2.9893 -2.3228 0.0000 H -5.5693 2.9597 0.0000

C 2.3094 -0.3168 0.0000 C -0.1090 0.0637 0.0000 H -7.1136 1.0397 0.0000

C 2.5165 1.0914 0.0000 C -1.4540 -0.4322 0.0000 H -7.5080 -1.4050 0.0000

C 1.3997 1.9715 0.0000 C -1.6918 -1.8390 0.0000 H -5.6025 -2.9958 0.0000

C 0.1133 1.4818 0.0000 C -0.5559 -2.7244 0.0000 H -3.1740 -3.4041 0.0000

C -1.0222 2.3672 0.0000 C 0.7068 -2.2373 0.0000 H -0.7436 -3.8043 0.0000

C -2.2960 1.8834 0.0000 C 0.9669 -0.8231 0.0000 H 1.5781 -2.9105 0.0000

C -3.4485 2.7663 0.0000 H 7.9928 -1.6724 0.0000

C -4.7054 2.2849 0.0000 H 8.3501 0.7762 0.0000

876
 
Table 3.430: Table of thermodynamic data as a function of temperature for Anthra[2,1,9,8­

stuva]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.892 498.482 498.482 ∞

100 114.465 360.519 829.616 −46.910 525.047 572.432 −299.002 

200 234.990 474.852 623.482 −29.726 510.898 625.479 −163.355 

250 304.098 534.669 599.703 −16.258 504.318 654.886 −136.828 

298.15 371.006 593.971 593.971 0.000 498.482 684.429 −119.907 

300 373.540 596.273 593.978 0.689 498.267 685.581 −119.368 

350 440.090 658.906 598.772 21.047 492.903 717.237 −107.040 

400 501.731 721.757 610.219 44.615 488.256 749.600 −97.886 

450 557.558 784.134 626.084 71.122 484.235 782.515 −90.830 

500 607.461 845.513 644.968 100.272 480.749 815.870 −85.232 

600 691.126 963.965 688.351 165.368 475.073 883.457 −76.910 

700 757.213 1075.661 735.787 237.912 470.922 951.876 −71.028 

800 810.102 1180.351 784.886 316.372 468.129 1020.779 −66.649 

900 853.087 1278.334 834.330 399.603 466.518 1089.952 −63.258 

1000 888.496 1370.106 883.369 486.738 465.930 1159.262 −60.552 

1100 917.985 1456.214 931.572 577.106 466.166 1228.600 −58.340 

1200 942.762 1537.182 978.700 670.178 467.084 1297.866 −56.493 

1300 963.736 1613.494 1024.624 765.531 468.500 1367.047 −54.927 

1400 981.609 1685.586 1069.284 862.822 470.278 1436.108 −53.581 

1500 996.931 1753.846 1112.667 961.768 472.341 1505.034 −52.409 

1600 1010.140 1818.618 1154.782 1062.138 474.552 1573.806 −51.378 

1700 1021.587 1880.209 1195.658 1163.738 476.840 1642.413 −50.464 

1800 1031.557 1938.890 1235.331 1266.406 479.126 1710.953 −49.650 

1900 1040.282 1994.902 1273.846 1370.007 481.382 1779.309 −48.916 

2000 1047.952 2048.461 1311.247 1474.427 483.552 1847.578 −48.253 

2100 1054.724 2099.758 1347.583 1579.568 485.554 1915.726 −47.650 

2200 1060.727 2148.965 1382.898 1685.346 487.391 1983.785 −47.100 

2300 1066.070 2196.236 1417.240 1791.691 489.058 2051.764 −46.596 

2400 1070.843 2241.711 1450.652 1898.541 490.480 2119.622 −46.131 

2500 1075.122 2285.513 1483.175 2005.844 491.672 2187.550 −45.705 

2600 1078.970 2327.756 1514.852 2113.551 492.596 2255.307 −45.309 

2700 1082.443 2368.543 1545.719 2221.625 493.258 2323.115 −44.942 

2800 1085.586 2407.967 1575.814 2330.029 493.630 2390.924 −44.602 

2900 1088.439 2446.112 1605.170 2438.733 493.681 2458.669 −44.284 

3000 1091.035 2483.056 1633.820 2547.708 493.461 2526.446 −43.988 

3100 1093.405 2518.870 1661.795 2656.932 492.885 2594.151 −43.710 

3200 1095.572 2553.619 1689.125 2766.383 491.999 2661.960 −43.451 

3300 1097.560 2587.363 1715.835 2876.041 490.785 2729.846 −43.209 

3400 1099.386 2620.155 1741.953 2985.889 489.212 2797.677 −42.980 

3500 1101.068 2652.049 1767.502 3095.913 487.285 2865.540 −42.765 

3600 1102.621 2683.089 1792.506 3206.098 485.031 2933.561 −42.564 

3700 1104.056 2713.319 1816.986 3316.433 482.414 3001.665 −42.375 

3800 1105.386 2742.780 1840.963 3426.906 479.407 3069.782 −42.196 

3900 1106.621 2771.509 1864.456 3537.507 476.054 3137.923 −42.027 

4000 1107.768 2799.541 1887.484 3648.228 472.338 3206.309 −41.869 

4100 1108.837 2826.908 1910.065 3759.058 468.221 3274.711 −41.719 

4200 1109.833 2853.641 1932.214 3869.992 463.733 3343.208 −41.578 

4300 1110.764 2879.767 1953.947 3981.023 458.859 3411.718 −41.443 

4400 1111.635 2905.313 1975.280 4092.143 453.610 3480.446 −41.317 

4500 1112.451 2930.303 1996.226 4203.348 448.000 3549.358 −41.199 

4600 1113.216 2954.762 2016.799 4314.632 441.974 3618.410 −41.087 

4700 1113.935 2978.711 2037.011 4425.990 435.548 3687.472 −40.981 

4800 1114.610 3002.171 2056.875 4537.417 428.772 3756.792 −40.881 

4900 1115.246 3025.160 2076.402 4648.910 421.565 3826.107 −40.786 

5000 1115.846 3047.697 2095.604 4760.465 414.030 3895.776 −40.698 

877
 
3.431. Naphthaceno[2,1,12,11-opqra]naphthacene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 188-42-1 

Point Group: C2h 

Length: 17.76 Å 

Width: 9.554 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.859 

Cartesian coordinates:

C 6.6716 -0.8632 0.0000 C -1.0433 -2.3188 0.0000 H 6.0581 2.4989 0.0000

C 6.9176 0.5364 0.0000 C -0.5270 0.4573 0.0000 H 5.1868 -2.4197 0.0000

C 5.8788 1.4177 0.0000 C 0.5269 -0.4573 0.0000 H 3.6635 2.9352 0.0000

C 5.3948 -1.3387 0.0000 C 0.2515 -1.8683 0.0000 H 1.2583 3.3946 0.0000

C 4.2792 -0.4463 0.0000 C 1.3726 -2.7820 0.0000 H -1.1563 3.8566 0.0000

C 4.5267 0.9503 0.0000 C 2.6432 -2.3291 0.0000 H -3.4981 3.0230 0.0000

C 3.4576 1.8576 0.0000 C 2.9448 -0.9167 0.0000 H -3.6634 -2.9353 0.0000

C 2.1406 1.4037 0.0000 C 1.8806 0.0026 0.0000 H -1.2583 -3.3946 0.0000

C 1.0433 2.3188 0.0000 C -4.5267 -0.9504 0.0000 H 1.1564 -3.8566 0.0000

C -0.2515 1.8683 0.0000 C -4.2792 0.4463 0.0000 H 3.4982 -3.0230 0.0000

C -1.3726 2.7820 0.0000 C -5.3948 1.3387 0.0000 H -5.1867 2.4197 0.0000

C -2.6432 2.3291 0.0000 C -6.6716 0.8633 0.0000 H -7.5240 1.5504 0.0000

C -2.9449 0.9167 0.0000 C -6.9176 -0.5364 0.0000 H -7.9534 -0.8911 0.0000

C -3.4576 -1.8576 0.0000 C -5.8789 -1.4176 0.0000 H -6.0581 -2.4989 0.0000

C -1.8806 -0.0026 0.0000 H 7.5240 -1.5504 0.0000

C -2.1406 -1.4037 0.0000 H 7.9534 0.8912 0.0000

878
 
Table 3.431: Table of thermodynamic data as a function of temperature for Naphthaceno[2,1,12,11­

opqra]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.860 501.188 501.188 ∞

100 115.081 352.841 821.720 −46.888 527.774 575.927 −300.827 

200 234.848 467.406 615.783 −29.675 513.654 629.724 −164.464 

250 303.555 527.147 592.048 −16.225 507.057 659.505 −137.793 

298.15 370.192 586.328 586.328 0.000 501.188 689.414 −120.780 

300 372.718 588.625 586.335 0.687 500.971 690.580 −120.238 

350 439.105 651.117 591.118 21.000 495.561 722.621 −107.843 

400 500.672 713.831 602.539 44.517 490.863 755.377 −98.640 

450 556.482 776.082 618.371 70.970 486.788 788.691 −91.547 

500 606.403 837.348 637.215 100.066 483.248 822.452 −85.919 

600 690.147 955.614 680.513 165.060 477.470 890.866 −77.555 

700 756.325 1067.166 727.865 237.511 473.227 960.127 −71.644 

800 809.297 1171.743 776.885 315.886 470.348 1029.885 −67.243 

900 852.356 1269.635 826.256 399.041 468.661 1099.923 −63.837 

1000 887.829 1361.334 875.229 486.106 468.003 1170.107 −61.119 

1100 917.375 1447.381 923.372 576.410 468.175 1240.326 −58.897 

1200 942.204 1528.298 970.445 669.424 469.036 1310.478 −57.042 

1300 963.225 1604.567 1016.318 764.724 470.397 1380.549 −55.470 

1400 981.139 1676.623 1060.933 861.965 472.127 1450.505 −54.118 

1500 996.499 1744.852 1104.274 960.866 474.144 1520.329 −52.941 

1600 1009.742 1809.597 1146.351 1061.195 476.314 1590.002 −51.907 

1700 1021.220 1871.165 1187.191 1162.756 478.564 1659.511 −50.990 

1800 1031.218 1929.826 1226.832 1265.389 480.815 1728.957 −50.172 

1900 1039.969 1985.821 1265.316 1368.958 483.038 1798.221 −49.436 

2000 1047.662 2039.364 1302.690 1473.348 485.178 1867.398 −48.770 

2100 1054.454 2090.647 1338.999 1578.461 487.152 1936.457 −48.166 

2200 1060.477 2139.842 1374.291 1684.213 488.963 2005.427 −47.614 

2300 1065.837 2187.103 1408.610 1790.534 490.606 2074.320 −47.108 

2400 1070.625 2232.567 1442.000 1897.361 492.005 2143.092 −46.642 

2500 1074.918 2276.361 1474.504 2004.642 493.176 2211.934 −46.215 

2600 1078.780 2318.597 1506.162 2112.331 494.081 2280.607 −45.817 

2700 1082.264 2359.377 1537.011 2220.386 494.724 2349.331 −45.450 

2800 1085.418 2398.794 1567.089 2328.772 495.078 2418.057 −45.108 

2900 1088.280 2436.933 1596.430 2437.460 495.114 2486.719 −44.790 

3000 1090.886 2473.872 1625.066 2546.420 494.878 2555.415 −44.493 

3100 1093.264 2509.682 1653.027 2655.629 494.287 2624.038 −44.214 

3200 1095.439 2544.426 1680.343 2765.066 493.388 2692.766 −43.954 

3300 1097.433 2578.166 1707.041 2874.711 492.161 2761.572 −43.711 

3400 1099.267 2610.955 1733.147 2984.547 490.575 2830.323 −43.482 

3500 1100.955 2642.845 1758.685 3094.559 488.637 2899.106 −43.266 

3600 1102.513 2673.882 1783.678 3204.734 486.372 2968.048 −43.064 

3700 1103.954 2704.109 1808.148 3315.058 483.744 3037.073 −42.875 

3800 1105.289 2733.568 1832.115 3425.521 480.727 3106.110 −42.696 

3900 1106.528 2762.294 1855.599 3536.113 477.365 3175.173 −42.526 

4000 1107.679 2790.324 1878.618 3646.824 473.640 3244.480 −42.368 

4100 1108.752 2817.689 1901.190 3757.646 469.514 3313.804 −42.218 

4200 1109.752 2844.419 1923.331 3868.572 465.018 3383.224 −42.076 

4300 1110.687 2870.543 1945.056 3979.594 460.136 3452.656 −41.941 

4400 1111.561 2896.087 1966.381 4090.707 454.879 3522.306 −41.814 

4500 1112.380 2921.077 1987.320 4201.904 449.262 3592.141 −41.696 

4600 1113.148 2945.534 2007.886 4313.181 443.229 3662.116 −41.584 

4700 1113.869 2969.481 2028.092 4424.532 436.796 3732.101 −41.477 

4800 1114.547 2992.939 2047.949 4535.954 430.013 3802.343 −41.377 

4900 1115.186 3015.927 2067.470 4647.441 422.800 3872.581 −41.281 

5000 1115.788 3038.463 2086.665 4758.990 415.259 3943.174 −41.193 

879
 
3.432. Benzo[pqr]naphtho[8,1,2-cde]picene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 111728-58-6 

Point Group: C2h 

Length: 17.95 Å 

Width: 9.550 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.879 

Cartesian coordinates:

C 4.3025 -2.4164 0.0000 C -4.4604 -1.3400 0.0000 H 0.2684 -2.7713 0.0000

C 2.9711 -2.6306 0.0000 C -3.5396 -2.4386 0.0000 H -0.2686 2.7714 0.0000

C 2.0311 -1.5303 0.0000 C -2.1998 -2.2219 0.0000 H -2.5633 3.6480 0.0000

C 0.6721 -1.7460 0.0000 C -1.6567 -0.8948 0.0000 H -5.0103 3.2533 0.0000

C -0.2431 -0.6632 0.0000 C 4.8454 -1.0760 0.0000 H -6.9125 1.6925 0.0000

C 0.2430 0.6632 0.0000 C 6.2165 -0.8461 0.0000 H -7.7949 -0.6245 0.0000

C -0.6722 1.7460 0.0000 C 6.7121 0.4607 0.0000 H -6.2466 -2.5648 0.0000

C -2.0311 1.5303 0.0000 C 5.8518 1.5425 0.0000 H -3.9448 -3.4569 0.0000

C -2.9712 2.6306 0.0000 C 3.9519 0.0248 0.0000 H -1.4900 -3.0633 0.0000

C -4.3025 2.4163 0.0000 C 4.4604 1.3400 0.0000 H 6.9127 -1.6925 0.0000

C -4.8453 1.0760 0.0000 C 3.5396 2.4387 0.0000 H 7.7950 0.6243 0.0000

C -6.2165 0.8461 0.0000 C 2.1998 2.2219 0.0000 H 6.2466 2.5648 0.0000

C -6.7120 -0.4607 0.0000 C 1.6566 0.8948 0.0000 H 3.9449 3.4570 0.0000

C -5.8517 -1.5425 0.0000 C 2.5364 -0.1932 0.0000 H 1.4901 3.0634 0.0000

C -2.5364 0.1932 0.0000 H 5.0103 -3.2534 0.0000

C -3.9519 -0.0248 0.0000 H 2.5632 -3.6481 0.0000

880
 
Table 3.432: Table of thermodynamic data as a function of temperature for Benzo[pqr]naphtho[8,1,2­

cde]picene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.817 461.814 461.814 ∞

100 114.365 357.062 825.036 −46.797 488.490 536.221 −280.088 

200 234.376 471.107 619.398 −29.658 474.297 589.627 −153.992 

250 303.401 530.779 595.672 −16.223 467.684 619.224 −129.377 

298.15 370.248 589.952 589.952 0.000 461.814 648.959 −113.693 

300 372.781 592.250 589.959 0.687 461.597 650.118 −113.193 

350 439.302 654.763 594.744 21.006 456.194 681.978 −101.778 

400 500.946 717.509 606.170 44.536 451.507 714.551 −93.309 

450 556.796 779.795 622.008 71.004 447.447 747.680 −86.787 

500 606.732 841.094 640.862 100.116 443.924 781.255 −81.615 

600 690.470 959.420 684.182 165.143 438.179 849.290 −73.936 

700 756.620 1071.020 731.556 237.625 433.966 918.169 −68.513 

800 809.561 1175.635 780.600 316.028 431.116 987.539 −64.478 

900 852.590 1273.556 829.992 399.207 429.453 1057.187 −61.356 

1000 888.037 1365.278 878.984 486.294 428.818 1126.977 −58.866 

1100 917.559 1451.344 927.146 576.618 429.009 1196.801 −56.830 

1200 942.367 1532.276 974.235 669.649 429.887 1266.556 −55.131 

1300 963.371 1608.558 1020.123 764.965 431.264 1336.228 −53.689 

1400 981.271 1680.624 1064.752 862.220 433.008 1405.784 −52.449 

1500 996.618 1748.861 1108.105 961.134 435.037 1475.208 −51.370 

1600 1009.849 1813.614 1150.193 1061.473 437.219 1544.480 −50.421 

1700 1021.318 1875.188 1191.044 1163.045 439.479 1613.587 −49.578 

1800 1031.307 1933.854 1230.694 1265.688 441.739 1682.630 −48.828 

1900 1040.050 1989.853 1269.188 1369.265 443.970 1751.491 −48.151 

2000 1047.736 2043.401 1306.569 1473.662 446.118 1820.265 −47.539 

2100 1054.523 2094.687 1342.886 1578.782 448.100 1888.920 −46.983 

2200 1060.540 2143.885 1378.185 1684.541 449.917 1957.486 −46.476 

2300 1065.895 2191.149 1412.510 1790.868 451.566 2025.974 −46.010 

2400 1070.680 2236.616 1445.907 1897.701 452.971 2094.341 −45.581 

2500 1074.969 2280.412 1478.416 2004.988 454.147 2162.778 −45.188 

2600 1078.827 2322.649 1510.080 2112.681 455.056 2231.046 −44.821 

2700 1082.308 2363.431 1540.934 2220.740 455.704 2299.365 −44.483 

2800 1085.459 2402.850 1571.017 2329.131 456.063 2367.686 −44.169 

2900 1088.319 2440.990 1600.362 2437.823 456.102 2435.942 −43.875 

3000 1090.922 2477.931 1629.002 2546.787 455.870 2504.232 −43.602 

3100 1093.298 2513.741 1656.967 2655.999 455.283 2572.449 −43.345 

3200 1095.471 2548.487 1684.287 2765.439 454.387 2640.772 −43.105 

3300 1097.464 2582.227 1710.989 2875.088 453.163 2709.171 −42.882 

3400 1099.295 2615.017 1737.098 2984.927 451.580 2777.516 −42.670 

3500 1100.982 2646.908 1762.639 3094.942 449.645 2845.893 −42.472 

3600 1102.539 2677.946 1787.635 3205.119 447.382 2914.428 −42.286 

3700 1103.978 2708.174 1812.108 3315.446 444.757 2983.046 −42.112 

3800 1105.312 2737.633 1836.077 3425.911 441.743 3051.678 −41.947 

3900 1106.550 2766.360 1859.564 3536.505 438.382 3120.333 −41.791 

4000 1107.701 2794.390 1882.586 3647.218 434.660 3189.234 −41.646 

4100 1108.772 2821.756 1905.160 3758.042 430.536 3258.151 −41.509 

4200 1109.772 2848.486 1927.303 3868.970 426.042 3327.164 −41.378 

4300 1110.705 2874.611 1949.031 3979.994 421.162 3396.190 −41.255 

4400 1111.578 2900.156 1970.358 4091.109 415.907 3465.433 −41.139 

4500 1112.396 2925.145 1991.299 4202.308 410.292 3534.861 −41.031 

4600 1113.164 2949.603 2011.867 4313.587 404.260 3604.429 −40.929 

4700 1113.884 2973.551 2032.074 4424.939 397.829 3674.007 −40.831 

4800 1114.562 2997.009 2051.934 4536.362 391.048 3743.843 −40.740 

4900 1115.200 3019.997 2071.456 4647.851 383.836 3813.674 −40.653 

5000 1115.801 3042.533 2090.653 4759.401 376.296 3883.860 −40.574 

881
 
3.433. Benzo[rst]naphtho[8,1,2-cde]pentaphene
 

Formula: C30H16 

Mass: 376.448 g/mol 

CAS Number: 52879-10-4 

Point Group: Cs 

Length: 18.01 Å 

Width: 9.201 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.957 

Cartesian coordinates:

C 6.3453 -1.6018 0.0000 C 2.6983 -0.7726 0.0000 H 6.5373 1.8060 0.0000

C 6.9121 -0.3077 0.0000 C -1.7555 1.2700 0.0000 H 4.5287 -2.7619 0.0000

C 6.1056 0.7986 0.0000 C -2.6256 2.4212 0.0000 H 4.3125 2.7984 0.0000

C 4.9853 -1.7603 0.0000 C -3.9703 2.2967 0.0000 H 2.0893 3.8170 0.0000

C 4.1233 -0.6321 0.0000 C -4.5940 0.9974 0.0000 H -0.3796 3.5790 0.0000

C 4.6914 0.6585 0.0000 C -5.9819 0.8554 0.0000 H 0.2573 -3.1874 0.0000

C 3.8522 1.8025 0.0000 C -6.5575 -0.4125 0.0000 H 2.7410 -2.9454 0.0000

C 2.4831 1.6685 0.0000 C -5.7634 -1.5491 0.0000 H -2.1483 3.4132 0.0000

C 1.6186 2.8270 0.0000 C -2.3424 -0.0231 0.0000 H -4.6197 3.1797 0.0000

C 0.2775 2.6957 0.0000 C -3.7714 -0.1540 0.0000 H -6.6196 1.7466 0.0000

C -0.3604 1.3989 0.0000 C -4.3668 -1.4347 0.0000 H -7.6483 -0.5109 0.0000

C 1.8859 0.3672 0.0000 C -3.5195 -2.5951 0.0000 H -6.2239 -2.5435 0.0000

C 0.4567 0.2383 0.0000 C -2.1715 -2.4680 0.0000 H -3.9934 -3.5833 0.0000

C -0.1260 -1.0468 0.0000 C -1.5375 -1.1780 0.0000 H -1.5178 -3.3539 0.0000

C 0.7312 -2.1938 0.0000 H 7.0061 -2.4747 0.0000

C 2.0819 -2.0636 0.0000 H 8.0019 -0.2021 0.0000

882
 
Table 3.433: Table of thermodynamic data as a function of temperature for Benzo[rst]naphtho[8,1,2­

cde]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −53.735 470.599 470.599 ∞

100 114.913 362.114 828.897 −46.678 497.395 544.621 −284.475 

200 233.716 476.221 623.908 −29.537 483.204 597.511 −156.051 

250 302.128 535.676 600.282 −16.152 476.542 626.858 −130.972 

298.15 368.571 594.588 594.588 0.000 470.599 656.362 −114.990 

300 371.092 596.875 594.595 0.684 470.380 657.513 −114.481 

350 437.377 659.108 599.358 20.912 464.886 689.149 −102.848 

400 498.921 721.589 610.733 44.342 460.100 721.511 −94.218 

450 554.761 783.635 626.504 70.709 455.938 754.443 −87.572 

500 604.742 844.722 645.281 99.720 452.314 787.831 −82.302 

600 688.641 962.699 688.439 164.556 446.377 855.522 −74.478 

700 754.974 1074.031 735.654 236.864 441.991 924.086 −68.955 

800 808.083 1178.437 784.548 315.111 438.985 993.166 −64.846 

900 851.258 1276.193 833.804 398.150 437.182 1062.542 −61.667 

1000 886.834 1367.781 882.671 485.110 436.420 1132.076 −59.132 

1100 916.470 1453.737 930.720 575.319 436.497 1201.655 −57.061 

1200 941.378 1534.579 977.707 668.247 437.270 1271.175 −55.332 

1300 962.469 1610.785 1023.502 763.468 438.553 1340.622 −53.866 

1400 980.448 1682.787 1068.046 860.637 440.211 1409.958 −52.605 

1500 995.865 1750.970 1111.322 959.472 442.162 1479.168 −51.508 

1600 1009.160 1815.677 1153.340 1059.740 444.271 1548.231 −50.544 

1700 1020.684 1877.211 1194.125 1161.245 446.465 1617.134 −49.687 

1800 1030.724 1935.842 1233.716 1263.827 448.664 1685.977 −48.925 

1900 1039.512 1991.811 1272.154 1367.348 450.840 1754.641 −48.237 

2000 1047.239 2045.332 1309.485 1471.694 452.935 1823.220 −47.617 

2100 1054.062 2096.595 1345.754 1576.766 454.869 1891.683 −47.052 

2200 1060.112 2145.773 1381.009 1682.481 456.642 1960.059 −46.537 

2300 1065.497 2193.017 1415.293 1788.766 458.250 2028.360 −46.065 

2400 1070.308 2238.468 1448.651 1895.561 459.616 2096.541 −45.629 

2500 1074.622 2282.249 1481.125 2002.811 460.757 2164.793 −45.230 

2600 1078.502 2324.474 1512.754 2110.471 461.632 2232.878 −44.858 

2700 1082.004 2365.243 1543.577 2218.499 462.249 2301.015 −44.515 

2800 1085.173 2404.652 1573.630 2326.861 462.578 2369.155 −44.196 

2900 1088.050 2442.783 1602.947 2435.524 462.590 2437.232 −43.898 

3000 1090.669 2479.714 1631.560 2544.462 462.332 2505.343 −43.621 

3100 1093.059 2515.517 1659.500 2653.650 461.720 2573.382 −43.360 

3200 1095.246 2550.255 1686.796 2763.067 460.801 2641.527 −43.118 

3300 1097.250 2583.989 1713.475 2872.693 459.555 2709.751 −42.891 

3400 1099.093 2616.772 1739.563 2982.512 457.951 2777.919 −42.677 

3500 1100.790 2648.657 1765.084 3092.507 455.997 2846.121 −42.475 

3600 1102.357 2679.690 1790.060 3202.666 453.715 2914.482 −42.287 

3700 1103.805 2709.913 1814.515 3312.975 451.072 2982.926 −42.110 

3800 1105.147 2739.368 1838.467 3423.423 448.041 3051.383 −41.943 

3900 1106.393 2768.091 1861.937 3534.001 444.664 3119.866 −41.785 

4000 1107.551 2796.117 1884.942 3644.699 440.926 3188.594 −41.638 

4100 1108.629 2823.479 1907.501 3755.508 436.788 3257.339 −41.498 

4200 1109.635 2850.206 1929.630 3866.422 432.280 3326.179 −41.366 

4300 1110.574 2876.328 1951.343 3977.433 427.387 3395.033 −41.241 

4400 1111.453 2901.869 1972.657 4088.535 422.118 3464.105 −41.123 

4500 1112.276 2926.856 1993.585 4199.722 416.491 3533.361 −41.013 

4600 1113.049 2951.311 2014.140 4310.989 410.448 3602.759 −40.910 

4700 1113.774 2975.257 2034.335 4422.330 404.005 3672.166 −40.811 

4800 1114.456 2998.713 2054.183 4533.742 397.213 3741.831 −40.719 

4900 1115.098 3021.699 2073.695 4645.220 389.991 3811.492 −40.630 

5000 1115.703 3044.233 2092.881 4756.760 382.442 3881.508 −40.549 

883
 
3.434. Benzo[c]naphtho[2,1-p]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 27798-46-5 

Point Group: C3 

Length: 14.16 Å 

Width: 13.46 Å 

Breadth: 6.015 Å 

L/B Ratio: 1.053 

Cartesian coordinates:

C -3.7396 3.3884 -0.5235 C 3.7141 -0.8556 -0.5629 H -2.1435 5.2432 1.8214

C -1.4322 3.3797 1.0335 C 5.0666 -0.6975 -0.7345 H -4.1632 5.2936 0.3754

C -2.3234 4.4221 1.1195 C 5.6815 0.5394 -0.4644 H -4.0599 1.1865 -2.0322

C -3.4761 4.4436 0.3143 C 4.9128 1.6051 -0.0726 H -2.7561 -0.9048 -1.7783

C -1.6444 2.3019 0.1402 C 0.7808 -1.1865 0.1578 H 3.2054 3.5704 0.5250

C -2.8489 2.2920 -0.5926 C -0.5871 -1.2656 -0.1221 H 0.7608 3.4168 0.5096

C -3.1882 1.1426 -1.3698 C 0.8639 -3.5603 0.6783 H 3.2584 -1.8303 -0.7836

C -2.4599 0.0046 -1.2376 C 1.4782 -2.3533 0.5954 H 5.6784 -1.5346 -1.0868

C -0.7380 1.1796 0.0141 C -0.5232 -3.6799 0.3775 H 6.7646 0.6434 -0.5840

C -1.2737 -0.0325 -0.4404 C -1.2660 -2.5353 0.0180 H 5.3690 2.5836 0.1166

C 0.6931 1.2509 0.2033 C -2.6680 -2.7031 -0.1259 H 1.4153 -4.4513 1.0004

C 1.4647 0.0881 0.0804 C -3.2672 -3.9302 0.0063 H 2.5381 -2.2655 0.8707

C 2.7112 2.6057 0.3613 C -2.5008 -5.0730 0.3020 H -3.3011 -1.8327 -0.3459

C 1.3579 2.5054 0.3711 C -1.1499 -4.9455 0.4942 H -4.3512 -4.0289 -0.1136

C 3.5118 1.4619 0.0765 H -4.6481 3.3745 -1.1363 H -2.9909 -6.0480 0.3872

C 2.8925 0.2097 -0.1120 H -0.5458 3.3732 1.6827 H -0.5373 -5.8185 0.7472

884
 
Table 3.434: Table of thermodynamic data as a function of temperature for Benzo[c]naphtho[2,1­

p]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.721 567.778 567.778 ∞

100 124.641 359.114 851.143 −49.203 597.517 655.116 −342.190 

200 246.084 480.813 635.577 −30.953 581.741 719.012 −187.783 

250 316.517 543.232 610.836 −16.901 574.349 754.186 −157.575 

298.15 385.351 604.879 604.879 0.000 567.778 789.435 −138.303 

300 387.966 607.271 604.886 0.715 567.536 790.809 −137.689 

350 456.769 672.295 609.865 21.851 561.501 828.512 −123.646 

400 520.607 737.519 621.747 46.309 556.286 867.012 −113.218 

450 578.434 802.237 638.213 73.811 551.799 906.127 −105.178 

500 630.106 865.908 657.810 104.049 547.939 945.732 −98.798 

600 716.712 988.760 702.822 171.563 541.752 1025.906 −89.311 

700 785.187 1104.585 752.030 246.788 537.345 1106.977 −82.602 

800 840.129 1213.148 802.959 328.151 534.501 1188.552 −77.603 

900 884.944 1314.774 854.244 414.477 533.011 1270.395 −73.730 

1000 922.010 1409.991 905.109 504.882 532.690 1352.353 −70.638 

1100 953.001 1499.364 955.112 598.677 533.314 1434.307 −68.108 

1200 979.136 1583.438 1004.004 695.320 534.725 1516.148 −65.995 

1300 1001.333 1662.711 1051.654 794.373 536.719 1597.859 −64.201 

1400 1020.303 1737.630 1098.001 895.480 539.150 1679.404 −62.658 

1500 1036.607 1808.593 1143.030 998.345 541.923 1760.765 −61.314 

1600 1050.692 1875.955 1186.750 1102.727 544.896 1841.922 −60.131 

1700 1062.923 1940.028 1229.192 1208.422 547.985 1922.863 −59.081 

1800 1073.593 2001.092 1270.392 1315.260 551.107 2003.692 −58.144 

1900 1082.944 2059.394 1310.396 1423.097 554.226 2084.290 −57.300 

2000 1091.175 2115.156 1349.250 1531.811 557.280 2164.753 −56.536 

2100 1098.451 2168.574 1387.003 1641.300 560.185 2245.051 −55.841 

2200 1104.907 2219.826 1423.701 1751.474 562.938 2325.218 −55.207 

2300 1110.657 2269.070 1459.393 1862.258 565.533 2405.261 −54.624 

2400 1115.798 2316.450 1494.123 1973.585 567.891 2485.143 −54.087 

2500 1120.410 2362.094 1527.934 2085.400 570.026 2565.058 −53.593 

2600 1124.561 2406.120 1560.869 2197.652 571.896 2644.762 −53.133 

2700 1128.308 2448.633 1592.966 2310.299 573.507 2724.479 −52.707 

2800 1131.701 2489.729 1624.264 2423.302 574.829 2804.167 −52.311 

2900 1134.783 2529.496 1654.797 2536.628 575.829 2883.753 −51.941 

3000 1137.588 2568.015 1684.599 2650.249 576.557 2963.339 −51.595 

3100 1140.150 2605.359 1713.701 2764.138 576.926 3042.821 −51.270 

3200 1142.493 2641.595 1742.135 2878.272 576.982 3122.378 −50.967 

3300 1144.643 2676.784 1769.927 2992.630 576.704 3201.981 −50.682 

3400 1146.619 2710.985 1797.104 3107.195 576.063 3281.503 −50.413 

3500 1148.440 2744.250 1823.693 3221.949 575.062 3361.029 −50.160 

3600 1150.120 2776.626 1849.715 3336.878 573.726 3440.683 −49.922 

3700 1151.675 2808.160 1875.195 3451.969 572.021 3520.401 −49.698 

3800 1153.115 2838.892 1900.153 3567.209 569.916 3600.101 −49.486 

3900 1154.452 2868.862 1924.609 3682.588 567.458 3679.805 −49.284 

4000 1155.695 2898.106 1948.582 3798.096 564.628 3759.731 −49.096 

4100 1156.853 2926.658 1972.091 3913.724 561.388 3839.650 −48.917 

4200 1157.933 2954.548 1995.152 4029.464 557.766 3919.643 −48.747 

4300 1158.942 2981.807 2017.782 4145.309 553.749 3999.627 −48.585 

4400 1159.886 3008.461 2039.995 4261.251 549.346 4079.811 −48.433 

4500 1160.770 3034.537 2061.808 4377.284 544.572 4160.163 −48.289 

4600 1161.600 3060.059 2083.232 4493.403 539.371 4240.632 −48.153 

4700 1162.379 3085.049 2104.283 4609.602 533.758 4321.093 −48.023 

4800 1163.112 3109.529 2124.971 4725.877 527.786 4401.795 −47.900 

4900 1163.802 3133.519 2145.310 4842.223 521.372 4482.475 −47.783 

5000 1164.452 3157.037 2165.310 4958.636 514.620 4563.499 −47.674 

885
 
3.435. Benzo[2,1-a:3,4-a'

]dianthracene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 188-51-2 

Point Group: C2 

Length: 13.39 Å 

Width: 12.61 Å 

Breadth: 6.957 Å 

L/B Ratio: 1.062 

Cartesian coordinates:

C 4.2221 2.5648 -0.1259 C -0.6056 -4.3631 -0.3148 H -0.8900 2.5765 2.1517

C 3.3589 1.4291 -0.0590 C 0.6092 -4.3625 0.3171 H -5.1606 2.5421 -0.4443

C 2.1462 1.4393 -0.7873 C -1.5739 -0.7633 -0.0881 H -0.3403 0.3613 1.2822

C 1.8276 2.5780 -1.5889 C -2.8459 -0.8092 -0.7326 H -4.6646 0.2491 -1.2075

C 2.6752 3.6449 -1.6377 C -3.2810 -2.0340 -1.3570 H -2.9124 -4.1196 -1.6140

C 3.8862 3.6398 -0.8941 C -2.5566 -3.1630 -1.2138 H -4.2324 -2.0313 -1.9010

C 1.2749 0.3388 -0.7049 C -1.2753 0.3378 0.7048 H 1.0933 -5.3032 0.6031

C 1.5747 -0.7617 0.0884 C -2.1479 1.4373 0.7871 H -1.0892 -5.3045 -0.5997

C 2.8468 -0.8062 0.7328 C -3.3617 1.4248 0.0606 H 4.2371 -2.0277 1.8966

C 3.6999 0.2875 0.6852 C -3.7012 0.2827 -0.6835 H 2.9194 -4.1178 1.6091

C 0.6944 -1.9207 0.1766 C -1.8290 2.5775 1.5864 H 0.3403 0.3610 -1.2827

C 1.2763 -3.1394 0.5596 C -2.6778 3.6435 1.6353 H 4.6628 0.2558 1.2101

C 2.5612 -3.1610 1.2117 C -3.8904 3.6355 0.8946 H 0.8898 2.5750 -2.1564

C 3.2845 -2.0312 1.3548 C -4.2266 2.5590 0.1284 H 2.4356 4.5208 -2.2494

C -0.6924 -1.9214 -0.1760 H -4.5490 4.5083 0.9518 H 4.5435 4.5136 -0.9507

C -1.2730 -3.1406 -0.5590 H -2.4374 4.5212 2.2441 H 5.1547 2.5497 0.4493

886
 
Table 3.435: Table of thermodynamic data as a function of temperature for Benzo[2,1-a:3,4­

a'

]dianthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.944 546.468 546.468 ∞

100 124.537 367.137 859.945 −49.281 576.129 632.926 −330.600 

200 246.581 488.826 643.966 −31.028 560.356 696.024 −181.779 

250 317.334 551.397 619.165 −16.942 552.998 730.794 −152.688 

298.15 386.193 613.193 613.193 0.000 546.468 765.646 −134.135 

300 388.805 615.590 613.201 0.717 546.228 767.004 −133.545 

350 457.447 680.733 618.189 21.891 540.231 804.289 −120.031 

400 521.062 746.033 630.090 46.377 535.044 842.364 −109.999 

450 578.677 810.792 646.578 73.896 530.574 881.053 −102.268 

500 630.181 874.480 666.195 104.143 526.723 920.229 −96.134 

600 716.600 997.326 711.238 171.653 520.532 999.546 −87.016 

700 785.034 1113.129 760.466 246.864 516.111 1079.761 −80.571 

800 840.009 1221.673 811.408 328.212 513.252 1160.483 −75.770 

900 884.885 1323.289 862.700 414.530 511.754 1241.474 −72.052 

1000 922.014 1418.502 913.571 504.932 511.430 1322.581 −69.083 

1100 953.059 1507.879 963.578 598.731 512.057 1403.684 −66.654 

1200 979.236 1591.960 1012.475 695.382 513.477 1484.673 −64.625 

1300 1001.463 1671.242 1060.129 794.446 515.482 1565.532 −62.903 

1400 1020.454 1746.171 1106.481 895.567 517.926 1646.223 −61.420 

1500 1036.771 1817.146 1151.514 998.448 520.716 1726.728 −60.129 

1600 1050.864 1884.518 1195.239 1102.847 523.706 1807.030 −58.992 

1700 1063.097 1948.602 1237.685 1208.559 526.812 1887.114 −57.983 

1800 1073.767 2009.676 1278.890 1315.414 529.951 1967.086 −57.082 

1900 1083.115 2067.987 1318.899 1423.268 533.087 2046.824 −56.270 

2000 1091.342 2123.757 1357.758 1532.000 536.159 2126.428 −55.535 

2100 1098.613 2177.184 1395.515 1641.505 539.080 2205.865 −54.867 

2200 1105.063 2228.443 1432.218 1751.695 541.849 2285.171 −54.256 

2300 1110.808 2277.694 1467.914 1862.494 544.459 2364.352 −53.695 

2400 1115.942 2325.080 1502.648 1973.836 546.832 2443.372 −53.178 

2500 1120.548 2370.730 1536.464 2085.665 548.981 2522.423 −52.702 

2600 1124.693 2414.761 1569.403 2197.930 550.864 2601.263 −52.259 

2700 1128.434 2457.279 1601.505 2310.590 552.488 2680.116 −51.849 

2800 1131.822 2498.379 1632.806 2423.605 553.822 2758.939 −51.468 

2900 1134.898 2538.151 1663.343 2536.944 554.835 2837.660 −51.111 

3000 1137.698 2576.674 1693.149 2650.576 555.574 2916.379 −50.778 

3100 1140.254 2614.021 1722.255 2764.475 555.953 2994.996 −50.464 

3200 1142.593 2650.260 1750.691 2878.619 556.019 3073.686 −50.172 

3300 1144.739 2685.453 1778.487 2992.988 555.752 3152.423 −49.898 

3400 1146.711 2719.656 1805.668 3107.561 555.119 3231.078 −49.638 

3500 1148.527 2752.923 1832.259 3222.325 554.128 3309.736 −49.394 

3600 1150.204 2785.302 1858.285 3337.262 552.800 3388.523 −49.165 

3700 1151.755 2816.838 1883.767 3452.361 551.103 3467.373 −48.950 

3800 1153.192 2847.573 1908.728 3567.609 549.006 3546.205 −48.745 

3900 1154.526 2877.545 1933.187 3682.996 546.556 3625.041 −48.551 

4000 1155.766 2906.791 1957.163 3798.511 543.733 3704.099 −48.370 

4100 1156.921 2935.344 1980.674 3914.146 540.499 3783.149 −48.197 

4200 1157.998 2963.236 2003.738 4029.893 536.885 3862.273 −48.033 

4300 1159.004 2990.496 2026.370 4145.744 532.874 3941.389 −47.877 

4400 1159.946 3017.152 2048.586 4261.692 528.477 4020.704 −47.731 

4500 1160.828 3043.229 2070.400 4377.731 523.709 4100.186 −47.593 

4600 1161.655 3068.752 2091.827 4493.856 518.513 4179.786 −47.462 

4700 1162.432 3093.743 2112.879 4610.060 512.906 4259.378 −47.337 

4800 1163.163 3118.224 2133.570 4726.340 506.939 4339.210 −47.219 

4900 1163.851 3142.215 2153.911 4842.692 500.530 4419.021 −47.106 

5000 1164.500 3165.735 2173.913 4959.109 493.783 4499.176 −47.002 

887
 
3.436. Dinaphtho[2,1-c 1'

,2'-g]phenanthrene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 16914-68-4 

Point Group: C2 

Length: 11.66 Å 

Width: 10.51 Å 

Breadth: 8.920 Å 

L/B Ratio: 1.109 

Cartesian coordinates:

C 3.0033 -1.6227 1.9372 C -2.8045 1.2364 0.3811 H -1.4207 -4.4674 -1.3341

C 1.9195 -1.9904 1.1067 C -1.5655 0.6622 0.0463 H -3.5999 -3.2677 -1.1637

C 0.7436 -1.2122 1.0893 C -2.8726 2.5818 0.8417 H -4.8765 -1.3481 -0.4581

C 0.6440 -0.1463 2.0145 C -1.7416 3.3369 0.9057 H -4.9652 0.9691 0.4631

C 1.6925 0.1772 2.8425 C -0.5290 2.8486 0.3406 H -3.8397 2.9815 1.1670

C 2.8949 -0.5490 2.7865 C -0.4681 1.5617 -0.2147 H -1.7589 4.3447 1.3360

C -0.3464 -1.5937 0.2161 C 0.6167 3.7070 0.3196 H 0.5619 4.6619 0.8550

C -0.3082 -2.8809 -0.3405 C 1.7435 3.3379 -0.3372 H 2.6396 3.9685 -0.3268

C 0.9004 -3.6482 -0.3211 C 1.7583 2.1331 -1.1102 H 3.7368 2.5153 -1.9127

C 1.9965 -3.1926 0.3334 C 0.6470 1.2653 -1.0894 H 3.6944 0.5499 -3.4388

C -1.4804 -3.4612 -0.9039 C 2.8655 1.8512 -1.9434 H 1.6669 -0.8814 -3.5522

C -2.6661 -2.7954 -0.8383 C 2.8400 0.7711 -2.7913 H -0.2565 -0.4508 -2.0729

C -2.7016 -1.4490 -0.3770 C 1.6986 -0.0478 -2.8430 H -0.2904 0.4257 2.0773

C -1.5102 -0.7813 -0.0427 C 0.6298 0.1934 -2.0130 H 1.5967 1.0045 3.5533

C -3.9604 -0.7905 -0.2328 H 0.9181 -4.6053 -0.8548 H 3.7310 -0.2618 3.4319

C -4.0091 0.4831 0.2380 H 2.9389 -3.7517 0.3210 H 3.9244 -2.2156 1.9030

888
 
Table 3.436: Table of thermodynamic data as a function of temperature for Dinaphtho[2,1-c

1'

,2'-g]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.869 571.972 571.972 ∞

100 124.437 360.457 853.294 −49.284 601.630 659.095 −344.269 

200 246.545 482.049 637.271 −31.045 585.843 722.867 −188.790 

250 317.500 544.632 612.454 −16.956 578.488 757.975 −158.367 

298.15 386.593 606.477 606.477 0.000 571.972 793.152 −138.954 

300 389.214 608.877 606.485 0.718 571.732 794.523 −138.336 

350 458.096 674.101 611.478 21.918 565.762 832.141 −124.188 

400 521.905 739.501 623.396 46.442 560.613 870.546 −113.679 

450 579.655 804.368 639.908 74.007 556.189 909.559 −105.577 

500 631.236 868.163 659.554 104.304 552.388 949.053 −99.145 

600 717.676 991.205 704.669 171.922 546.305 1028.991 −89.580 

700 786.031 1107.169 753.973 247.237 541.988 1109.811 −82.813 

800 840.891 1215.839 804.989 328.680 539.224 1191.122 −77.771 

900 885.647 1317.552 856.352 415.080 537.808 1272.691 −73.864 

1000 922.666 1412.840 907.287 505.552 537.554 1354.368 −70.743 

1100 953.616 1502.273 957.354 599.411 538.242 1436.034 −68.190 

1200 979.712 1586.399 1006.304 696.114 539.713 1517.582 −66.057 

1300 1001.873 1665.717 1054.007 795.223 541.763 1598.994 −64.247 

1400 1020.808 1740.675 1100.402 896.381 544.245 1680.236 −62.689 

1500 1037.078 1811.672 1145.475 999.296 547.067 1761.291 −61.332 

1600 1051.133 1879.063 1189.236 1103.723 550.086 1842.139 −60.138 

1700 1063.334 1943.162 1231.715 1209.460 553.217 1922.768 −59.078 

1800 1073.976 2004.249 1272.950 1316.338 556.379 2003.282 −58.133 

1900 1083.302 2062.571 1312.986 1424.212 559.535 2083.563 −57.280 

2000 1091.509 2118.350 1351.869 1532.961 562.624 2163.708 −56.509 

2100 1098.763 2171.784 1389.650 1642.482 565.561 2243.685 −55.807 

2200 1105.199 2223.050 1426.374 1752.686 568.344 2323.531 −55.166 

2300 1110.931 2272.307 1462.090 1863.498 570.967 2403.251 −54.578 

2400 1116.055 2319.698 1496.843 1974.852 573.352 2482.809 −54.036 

2500 1120.651 2365.352 1530.676 2086.692 575.511 2562.398 −53.537 

2600 1124.787 2409.387 1563.630 2198.967 577.405 2641.776 −53.073 

2700 1128.522 2451.908 1595.747 2311.636 579.038 2721.166 −52.643 

2800 1131.903 2493.012 1627.062 2424.660 580.380 2800.526 −52.243 

2900 1134.973 2532.786 1657.612 2538.006 581.401 2879.783 −51.869 

3000 1137.768 2571.311 1687.430 2651.645 582.147 2959.040 −51.520 

3100 1140.319 2608.661 1716.547 2765.551 582.533 3038.192 −51.192 

3200 1142.654 2644.902 1744.995 2879.702 582.605 3117.419 −50.886 

3300 1144.796 2680.097 1772.801 2994.076 582.343 3196.691 −50.598 

3400 1146.764 2714.302 1799.991 3108.655 581.717 3275.881 −50.327 

3500 1148.577 2747.570 1826.592 3223.423 580.730 3355.075 −50.071 

3600 1150.251 2779.950 1852.626 3338.366 579.408 3434.397 −49.831 

3700 1151.799 2811.487 1878.117 3453.469 577.715 3513.782 −49.605 

3800 1153.234 2842.223 1903.086 3568.722 575.623 3593.149 −49.390 

3900 1154.565 2872.196 1927.552 3684.113 573.177 3672.521 −49.187 

4000 1155.803 2901.443 1951.535 3799.632 570.358 3752.113 −48.997 

4100 1156.957 2929.997 1975.053 3915.271 567.127 3831.698 −48.815 

4200 1158.032 2957.890 1998.123 4031.021 563.516 3911.356 −48.644 

4300 1159.037 2985.151 2020.762 4146.875 559.508 3991.006 −48.480 

4400 1159.977 3011.808 2042.984 4262.826 555.115 4070.856 −48.326 

4500 1160.857 3037.886 2064.804 4378.868 550.350 4150.873 −48.181 

4600 1161.683 3063.409 2086.236 4494.996 545.157 4231.007 −48.044 

4700 1162.459 3088.401 2107.294 4611.203 539.553 4311.133 −47.912 

4800 1163.189 3112.883 2127.990 4727.486 533.589 4391.500 −47.788 

4900 1163.876 3136.874 2148.335 4843.840 527.182 4471.845 −47.669 

5000 1164.524 3160.394 2168.342 4960.260 520.438 4552.533 −47.559 

889
 
3.437. Trinaphthylene
 

Other names: Naphtho[2,3-h]pentaphene 

Dinaphth[2,3-a,2'

,3'-c]anthracene 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 196-62-3 

Point Group: D3h 

Length: 15.89 Å 

Width: 14.10 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.127 

Cartesian coordinates:

C -3.0286 -5.3568 0.0000 C -1.8606 4.7806 0.0000 H 0.3866 -5.5092 0.0000

C -1.7234 -5.9074 0.0000 C -3.1248 5.3013 0.0000 H -4.2159 -3.5676 0.0000

C -0.6264 -5.0915 0.0000 C -4.2542 4.4462 0.0000 H 1.3402 -3.2407 0.0000

C -3.2098 -4.0017 0.0000 C -4.0962 3.0883 0.0000 H -3.2564 -1.3015 0.0000

C -2.0853 -3.1294 0.0000 C 1.1583 0.8639 0.0000 H 0.5011 3.4709 0.0000

C -0.7863 -3.6774 0.0000 C 1.3354 -0.5521 0.0000 H -3.4766 0.4597 0.0000

C 0.3272 -2.8068 0.0000 C 2.6126 -1.0767 0.0000 H -0.9817 5.4349 0.0000

C -2.2388 -1.7243 0.0000 C 2.2671 1.6868 0.0000 H -3.2805 6.3851 0.0000

C -1.1459 -0.8804 0.0000 C 3.5779 1.1577 0.0000 H -5.2551 4.8903 0.0000

C 0.1690 -1.4351 0.0000 C 3.7528 -0.2412 0.0000 H -4.9645 2.4198 0.0000

C -1.3273 0.5712 0.0000 C 5.0704 -0.7789 0.0000 H 2.7553 -2.1694 0.0000

C -0.1895 1.4325 0.0000 C 6.1534 0.0555 0.0000 H 2.1364 2.7810 0.0000

C -0.3739 2.8010 0.0000 C 5.9777 1.4611 0.0000 H 5.1976 -1.8673 0.0000

C -2.5944 1.1200 0.0000 C 4.7226 2.0033 0.0000 H 7.1699 -0.3515 0.0000

C -2.7916 2.5197 0.0000 H -3.8893 -6.0336 0.0000 H 6.8627 2.1059 0.0000

C -1.6675 3.3706 0.0000 H -1.6075 -6.9962 0.0000 H 4.5779 3.0894 0.0000

890
 
Table 3.437: Table of thermodynamic data as a function of temperature for Trinaphthylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.740 499.269 499.269 ∞

100 129.008 374.363 870.560 −49.620 528.591 584.665 −305.392 

200 247.978 498.252 653.592 −31.068 513.117 646.900 −168.949 

250 317.654 561.008 628.774 −16.941 505.800 681.193 −142.324 

298.15 385.910 622.804 622.804 0.000 499.269 715.581 −125.364 

300 388.505 625.200 622.812 0.716 499.028 716.922 −124.825 

350 456.821 690.269 627.795 21.866 493.007 753.728 −112.485 

400 520.282 755.473 639.682 46.317 487.785 791.329 −103.335 

450 577.842 820.137 656.147 73.795 483.274 829.548 −96.289 

500 629.343 883.736 675.737 104.000 479.381 868.259 −90.705 

600 715.821 1006.434 720.720 171.429 473.109 946.658 −82.412 

700 784.333 1122.123 769.886 246.566 468.614 1025.968 −76.557 

800 839.382 1230.578 820.769 327.848 465.689 1105.796 −72.200 

900 884.322 1332.124 872.006 414.106 464.131 1185.900 −68.826 

1000 921.505 1427.281 922.827 504.454 463.753 1266.126 −66.134 

1100 952.597 1516.611 972.789 598.205 464.333 1346.353 −63.932 

1200 978.815 1600.654 1021.644 694.812 465.708 1426.471 −62.091 

1300 1001.080 1679.904 1069.260 793.836 467.673 1506.462 −60.529 

1400 1020.104 1754.806 1115.578 894.920 470.081 1586.288 −59.184 

1500 1036.450 1825.757 1160.579 997.768 472.837 1665.932 −58.012 

1600 1050.569 1893.110 1204.275 1102.135 475.795 1745.374 −56.979 

1700 1062.826 1957.176 1246.694 1207.819 478.873 1824.599 −56.062 

1800 1073.517 2018.235 1287.875 1314.649 481.987 1903.714 −55.243 

1900 1082.885 2076.534 1327.861 1422.479 485.099 1982.597 −54.504 

2000 1091.129 2132.293 1366.699 1531.188 488.148 2061.347 −53.836 

2100 1098.414 2185.709 1404.436 1640.673 491.049 2139.931 −53.227 

2200 1104.879 2236.959 1441.121 1750.844 493.799 2218.385 −52.670 

2300 1110.636 2286.203 1476.800 1861.625 496.391 2296.715 −52.159 

2400 1115.783 2333.582 1511.519 1972.950 498.747 2374.884 −51.687 

2500 1120.399 2379.225 1545.320 2084.764 500.881 2453.085 −51.253 

2600 1124.553 2423.250 1578.245 2197.015 502.750 2531.076 −50.849 

2700 1128.303 2465.763 1610.333 2309.661 504.360 2609.080 −50.475 

2800 1131.699 2506.859 1641.622 2422.664 505.682 2687.055 −50.127 

2900 1134.782 2546.627 1672.147 2535.990 506.682 2764.928 −49.801 

3000 1137.589 2585.145 1701.942 2649.611 507.410 2842.801 −49.497 

3100 1140.151 2622.489 1731.038 2763.500 507.779 2920.570 −49.210 

3200 1142.496 2658.725 1759.464 2877.634 507.835 2998.414 −48.943 

3300 1144.647 2693.915 1787.251 2991.993 507.558 3076.304 −48.693 

3400 1146.623 2728.116 1814.422 3106.557 506.916 3154.113 −48.456 

3500 1148.445 2761.380 1841.005 3221.312 505.916 3231.925 −48.233 

3600 1150.125 2793.757 1867.023 3336.242 504.581 3309.867 −48.024 

3700 1151.680 2825.291 1892.498 3451.333 502.876 3387.871 −47.827 

3800 1153.121 2856.023 1917.451 3566.574 500.772 3465.858 −47.641 

3900 1154.458 2885.994 1941.903 3681.954 498.315 3543.850 −47.464 

4000 1155.701 2915.238 1965.872 3797.462 495.485 3622.062 −47.298 

4100 1156.859 2943.789 1989.377 3913.091 492.245 3700.268 −47.141 

4200 1157.939 2971.680 2012.434 4028.831 488.624 3778.547 −46.992 

4300 1158.948 2998.939 2035.061 4144.676 484.607 3856.818 −46.850 

4400 1159.892 3025.593 2057.271 4260.619 480.205 3935.290 −46.717 

4500 1160.776 3051.670 2079.080 4376.653 475.432 4013.928 −46.592 

4600 1161.605 3077.191 2100.502 4492.772 470.231 4092.684 −46.473 

4700 1162.385 3102.181 2121.549 4608.972 464.619 4171.432 −46.359 

4800 1163.117 3126.661 2142.235 4725.248 458.648 4250.420 −46.253 

4900 1163.807 3150.651 2162.571 4841.594 452.234 4329.388 −46.151 

5000 1164.457 3174.170 2182.568 4958.008 445.483 4408.698 −46.056 

891
 
3.438. Anthra[1,2-a]benz[j]anthracene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-59-6 

Point Group: C1 

Length: 14.74 Å 

Width: 12.43 Å 

Breadth: 5.418 Å 

L/B Ratio: 1.186 

Cartesian coordinates:

C 4.3299 -3.5115 0.5889 C -1.0563 1.7946 0.0399 H 1.2176 -2.1081 0.6723

C 5.0718 -2.3994 0.2495 C -1.5385 3.0962 0.1598 H 2.3594 -4.2985 1.0117

C 2.3090 -2.1989 0.5564 C -2.9057 3.3533 0.5171 H 6.2973 -0.1118 -0.4196

C 2.9406 -3.4105 0.7425 C -3.7744 2.3353 0.7001 H 5.2062 2.0935 -0.7520

C 3.0478 -1.0504 0.2134 C -2.0281 0.7097 0.0250 H 3.1993 3.4847 -0.6869

C 4.4408 -1.1554 0.0571 C -3.3728 0.9838 0.4201 H 0.4421 -0.5084 0.4316

C 5.2142 0.0076 -0.3002 C -4.3229 -0.0316 0.4725 H 1.2755 4.9121 -0.5606

C 4.6212 1.2070 -0.4811 C -1.7404 -0.5760 -0.4273 H -1.1288 5.2290 -0.0165

C 2.4014 0.2354 0.0140 C -2.6959 -1.6023 -0.4021 H -3.2174 4.3942 0.6636

C 3.1962 1.3601 -0.3214 C -3.9995 -1.3369 0.0810 H -4.8048 2.5181 1.0260

C 2.5875 2.6010 -0.4650 C -4.9567 -2.3977 0.1284 H -5.3446 0.1931 0.8039

C 1.0243 0.3850 0.1430 C -4.6197 -3.6467 -0.2981 H -0.7444 -0.8162 -0.8280

C 0.3797 1.6141 -0.0624 C -3.3141 -3.9118 -0.7974 H -5.9601 -2.1814 0.5121

C 1.2016 2.7456 -0.3096 C -2.3785 -2.9231 -0.8503 H -5.3469 -4.4645 -0.2653

C 0.6263 4.0567 -0.3414 H 4.8219 -4.4780 0.7395 H -3.0767 -4.9251 -1.1376

C -0.6876 4.2263 -0.0600 H 6.1584 -2.4744 0.1270 H -1.3703 -3.1192 -1.2332

892
 
Table 3.438: Table of thermodynamic data as a function of temperature for Anthra[1,2­

a]benz[j]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.949 515.141 515.141 ∞

100 124.838 374.853 867.386 −49.253 544.830 600.855 −313.848 

200 246.397 496.611 651.578 −30.993 529.064 663.175 −173.200 

250 316.964 559.118 626.805 −16.922 521.692 697.557 −145.744 

298.15 385.735 620.841 620.841 0.000 515.141 732.039 −128.248 

300 388.345 623.235 620.848 0.716 514.900 733.383 −127.691 

350 456.966 688.305 625.831 21.866 508.879 770.287 −114.957 

400 520.599 753.541 637.719 46.329 503.669 807.986 −105.510 

450 578.249 818.248 654.191 73.826 499.177 846.301 −98.234 

500 629.793 881.893 673.789 104.052 495.305 885.105 −92.464 

600 716.281 1004.675 718.797 171.527 489.079 963.684 −83.894 

700 784.764 1120.432 767.992 246.708 484.629 1043.167 −77.840 

800 839.772 1228.943 818.903 328.032 481.745 1123.160 −73.333 

900 884.672 1330.532 870.169 414.327 480.224 1203.426 −69.844 

1000 921.818 1425.724 921.016 504.708 479.880 1283.810 −67.058 

1100 952.877 1515.082 971.002 598.488 480.488 1364.191 −64.779 

1200 979.067 1599.148 1019.880 695.122 481.890 1444.461 −62.874 

1300 1001.306 1678.417 1067.517 794.170 483.879 1524.601 −61.258 

1400 1020.308 1753.335 1113.853 895.275 486.308 1604.575 −59.866 

1500 1036.634 1824.300 1158.871 998.142 489.084 1684.365 −58.654 

1600 1050.737 1891.664 1202.584 1102.528 492.060 1763.952 −57.586 

1700 1062.979 1955.740 1245.018 1208.228 495.154 1843.322 −56.637 

1800 1073.656 2016.807 1286.212 1315.072 498.282 1922.580 −55.791 

1900 1083.013 2075.113 1326.210 1422.915 501.407 2001.605 −55.027 

2000 1091.246 2130.878 1365.060 1531.637 504.469 2080.497 −54.336 

2100 1098.523 2184.300 1402.808 1641.133 507.381 2159.222 −53.707 

2200 1104.979 2235.555 1439.503 1751.314 510.141 2237.816 −53.131 

2300 1110.729 2284.803 1475.192 1862.105 512.743 2316.286 −52.603 

2400 1115.869 2332.186 1509.919 1973.439 515.109 2394.595 −52.116 

2500 1120.479 2377.833 1543.728 2085.261 517.250 2472.936 −51.668 

2600 1124.628 2421.861 1576.661 2197.520 519.127 2551.066 −51.250 

2700 1128.373 2464.376 1608.756 2310.173 520.744 2629.209 −50.864 

2800 1131.764 2505.475 1640.052 2423.183 522.073 2707.323 −50.505 

2900 1134.843 2545.244 1670.584 2536.516 523.080 2785.334 −50.168 

3000 1137.647 2583.765 1700.385 2650.142 523.813 2863.345 −49.854 

3100 1140.206 2621.111 1729.486 2764.037 524.188 2941.252 −49.559 

3200 1142.547 2657.348 1757.918 2878.176 524.249 3019.234 −49.283 

3300 1144.695 2692.540 1785.710 2992.540 523.977 3097.261 −49.025 

3400 1146.669 2726.742 1812.886 3107.109 523.341 3175.208 −48.780 

3500 1148.488 2760.008 1839.474 3221.868 522.345 3253.157 −48.550 

3600 1150.167 2792.386 1865.496 3336.802 521.014 3331.236 −48.334 

3700 1151.719 2823.920 1890.975 3451.898 519.313 3409.378 −48.131 

3800 1153.158 2854.654 1915.932 3567.142 517.213 3487.501 −47.938 

3900 1154.493 2884.625 1940.388 3682.526 514.759 3565.630 −47.755 

4000 1155.735 2913.870 1964.361 3798.038 511.933 3643.979 −47.585 

4100 1156.891 2942.423 1987.869 3913.670 508.696 3722.321 −47.422 

4200 1157.970 2970.314 2010.930 4029.413 505.079 3800.738 −47.268 

4300 1158.977 2997.574 2033.560 4145.261 501.065 3879.145 −47.121 

4400 1159.920 3024.229 2055.773 4261.207 496.665 3957.753 −46.984 

4500 1160.803 3050.306 2077.585 4377.243 491.895 4036.527 −46.854 

4600 1161.631 3075.828 2099.010 4493.365 486.697 4115.420 −46.731 

4700 1162.409 3100.819 2120.060 4609.568 481.087 4194.304 −46.613 

4800 1163.141 3125.299 2140.748 4725.846 475.118 4273.429 −46.503 

4900 1163.830 3149.290 2161.087 4842.195 468.707 4352.532 −46.398 

5000 1164.479 3172.809 2181.087 4958.610 461.958 4431.979 −46.300 

893
 
3.439. Naphtho[1,2-h]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-64-3 

Point Group: C1 

Length: 15.78 Å 

Width: 13.14 Å 

Breadth: 5.207 Å 

L/B Ratio: 1.201 

Cartesian coordinates:

C 6.2116 -0.8935 0.3524 C -3.7101 -2.9829 -0.4442 H 5.3113 2.2984 -0.4795

C 6.3355 0.4765 0.0087 C -3.8137 -4.3434 -0.3718 H 4.8735 -2.5299 0.7270

C 5.2241 1.2387 -0.2147 C -2.6737 -5.1386 -0.0925 H 2.8669 2.4971 -0.5637

C 4.9788 -1.4717 0.4627 C -1.4528 -4.5563 0.1001 H 2.4198 -2.3441 0.5616

C 3.8027 -0.7014 0.2333 C -0.9675 1.1450 -0.0712 H -3.2250 -0.3527 -0.4835

C 3.9254 0.6632 -0.1045 C 0.2931 1.6864 -0.3065 H 0.8331 -3.1240 0.3267

C 2.7592 1.4295 -0.3147 C 0.4304 3.0696 -0.6136 H -4.5867 -2.3617 -0.6601

C 2.5158 -1.2726 0.3235 C -0.6445 3.9042 -0.6035 H -4.7782 -4.8376 -0.5280

C 1.3797 -0.5176 0.0988 C -2.0713 2.0494 0.1319 H -2.7879 -6.2261 -0.0355

C 1.4994 0.8698 -0.2001 C -1.9105 3.4181 -0.1779 H -0.5650 -5.1623 0.3124

C 0.0559 -1.1302 0.0989 C -2.9924 4.3243 -0.0251 H 1.4281 3.4552 -0.8725

C -1.1072 -0.3137 -0.0591 C -4.1885 3.8983 0.4856 H -0.5432 4.9590 -0.8834

C -2.3195 -0.9426 -0.2786 C -4.3377 2.5517 0.8767 H -2.8483 5.3720 -0.3133

C -0.0656 -2.5053 0.1715 C -3.3131 1.6590 0.7037 H -5.0265 4.5920 0.6075

C -1.3160 -3.1409 0.0243 H 7.1198 -1.4796 0.5273 H -5.2820 2.2275 1.3265

C -2.4515 -2.3481 -0.2378 H 7.3364 0.9128 -0.0740 H -3.4527 0.6174 1.0240

894
 
Table 3.439: Table of thermodynamic data as a function of temperature for Naphtho[1,2­

h]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.005 521.362 521.362 ∞

100 126.415 373.958 866.911 −49.295 551.009 607.124 −317.122 

200 246.442 496.400 651.131 −30.946 535.332 669.486 −174.848 

250 316.432 558.850 626.402 −16.888 527.946 703.879 −147.064 

298.15 384.901 620.450 620.450 0.000 521.362 738.377 −129.358 

300 387.503 622.839 620.458 0.714 521.120 739.722 −128.794 

350 455.990 687.767 625.429 21.818 515.053 776.649 −115.906 

400 519.591 752.871 637.292 46.231 509.793 814.378 −106.345 

450 577.263 817.459 653.730 73.678 505.251 852.729 −98.980 

500 628.854 881.003 673.291 103.856 501.330 891.576 −93.140 

600 715.454 1003.623 718.219 171.243 495.016 970.252 −84.466 

700 784.038 1119.261 767.337 246.347 490.488 1049.846 −78.339 

800 839.129 1227.680 818.178 327.602 487.536 1129.962 −73.777 

900 884.095 1329.198 869.380 413.836 485.955 1210.357 −70.246 

1000 921.296 1424.332 920.169 504.163 485.555 1290.878 −67.427 

1100 952.402 1513.642 970.103 597.893 486.114 1371.400 −65.121 

1200 978.634 1597.669 1018.934 694.481 487.470 1451.816 −63.195 

1300 1000.910 1676.904 1066.529 793.488 489.418 1532.106 −61.560 

1400 1019.944 1751.795 1112.827 894.555 491.810 1612.233 −60.152 

1500 1036.300 1822.735 1157.810 997.388 494.550 1692.178 −58.926 

1600 1050.430 1890.078 1201.490 1101.741 497.494 1771.923 −57.846 

1700 1062.696 1954.137 1243.895 1207.411 500.559 1851.452 −56.887 

1800 1073.395 2015.189 1285.062 1314.228 503.659 1930.871 −56.031 

1900 1082.771 2073.481 1325.035 1422.046 506.760 2010.059 −55.259 

2000 1091.022 2129.234 1363.862 1530.745 509.798 2089.114 −54.561 

2100 1098.315 2182.645 1401.589 1640.219 512.688 2168.005 −53.925 

2200 1104.785 2233.891 1438.264 1750.380 515.429 2246.765 −53.344 

2300 1110.549 2283.130 1473.934 1861.152 518.012 2325.402 −52.810 

2400 1115.700 2330.506 1508.643 1972.470 520.360 2403.878 −52.318 

2500 1120.322 2376.146 1542.436 2084.275 522.485 2482.387 −51.866 

2600 1124.480 2420.168 1575.354 2196.519 524.347 2560.687 −51.444 

2700 1128.235 2462.678 1607.435 2309.157 525.950 2638.999 −51.053 

2800 1131.634 2503.772 1638.717 2422.154 527.265 2717.282 −50.690 

2900 1134.721 2543.537 1669.236 2535.474 528.259 2795.464 −50.351 

3000 1137.531 2582.054 1699.025 2649.089 528.981 2873.646 −50.034 

3100 1140.097 2619.396 1728.115 2762.972 529.344 2951.725 −49.735 

3200 1142.444 2655.630 1756.536 2877.101 529.395 3029.878 −49.457 

3300 1144.598 2690.819 1784.317 2991.454 529.113 3108.077 −49.196 

3400 1146.577 2725.018 1811.484 3106.014 528.467 3186.196 −48.949 

3500 1148.400 2758.281 1838.063 3220.765 527.462 3264.318 −48.716 

3600 1150.083 2790.656 1864.076 3335.690 526.122 3342.570 −48.498 

3700 1151.640 2822.189 1889.547 3450.777 524.413 3420.884 −48.293 

3800 1153.082 2852.921 1914.496 3566.014 522.305 3499.181 −48.099 

3900 1154.421 2882.890 1938.944 3681.390 519.844 3577.483 −47.914 

4000 1155.666 2912.133 1962.910 3796.895 517.012 3656.006 −47.742 

4100 1156.825 2940.684 1986.411 3912.520 513.768 3734.522 −47.577 

4200 1157.907 2968.574 2009.465 4028.258 510.144 3813.112 −47.422 

4300 1158.917 2995.832 2032.088 4144.099 506.124 3891.694 −47.274 

4400 1159.862 3022.486 2054.295 4260.039 501.718 3970.476 −47.135 

4500 1160.748 3048.561 2076.101 4376.070 496.942 4049.425 −47.004 

4600 1161.578 3074.083 2097.520 4492.187 491.739 4128.492 −46.880 

4700 1162.359 3099.072 2118.565 4608.384 486.124 4207.551 −46.761 

4800 1163.092 3123.552 2139.248 4724.657 480.150 4286.850 −46.649 

4900 1163.783 3147.541 2159.582 4841.001 473.734 4366.128 −46.543 

5000 1164.434 3171.059 2179.577 4957.412 466.980 4445.750 −46.443 

895
 
3.440. Naphtho[2,3-s]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-66-5 

Point Group: C2 

Length: 16.01 Å 

Width: 12.92 Å 

Breadth: 4.901 Å 

L/B Ratio: 1.239 

Cartesian coordinates:

C -0.6618 -5.3649 -0.2631 C -4.9412 2.1731 -0.1764 H 2.3251 -4.1812 0.9126

C 0.6572 -5.3654 0.2633 C -5.7126 1.0865 0.1405 H -2.3287 -4.1792 -0.9124

C 1.3057 -4.1906 0.5107 C -5.0880 -0.1312 0.4729 H 2.3709 -1.7435 0.7364

C -1.3092 -4.1895 -0.5109 C -3.7229 -0.2513 0.4220 H -2.3719 -1.7413 -0.7377

C -0.6632 -2.9459 -0.2433 C 0.7243 1.9361 0.0728 H -0.7965 4.1009 -0.3486

C 0.6610 -2.9464 0.2425 C 1.4499 0.7483 0.0624 H -3.2516 4.1924 -0.6032

C 1.3245 -1.7168 0.3991 C 2.7476 3.2418 0.3926 H -5.4046 3.1399 -0.4050

C -1.3257 -1.7156 -0.3996 C 1.3962 3.1801 0.2697 H -6.8047 1.1580 0.1574

C -0.7077 -0.5055 -0.1152 C 3.5286 2.0681 0.1972 H -5.7047 -0.9824 0.7804

C 0.7076 -0.5060 0.1149 C 2.8910 0.8289 -0.0302 H -3.2676 -1.2083 0.7110

C -1.4492 0.7493 -0.0624 C 3.7234 -0.2534 -0.4212 H 3.2540 4.1908 0.6026

C -0.7229 1.9366 -0.0732 C 5.0886 -0.1338 -0.4721 H 0.7990 4.1005 0.3474

C -1.3942 3.1808 -0.2705 C 5.7136 1.0837 -0.1399 H 3.2679 -1.2104 -0.7099

C -2.7456 3.2432 -0.3929 C 4.9427 2.1707 0.1766 H 5.7049 -0.9853 -0.7796

C -2.8902 0.8306 0.0307 H -1.1502 -6.3240 -0.4642 H 6.8058 1.1547 -0.1566

C -3.5273 2.0700 -0.1970 H 1.1447 -6.3249 0.4646 H 5.4064 3.1372 0.4055

896
 
Table 3.440: Table of thermodynamic data as a function of temperature for Naphtho[2,3-s]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.974 557.647 557.647 ∞

100 125.754 366.464 859.590 −49.313 587.276 644.140 −336.457 

200 246.562 488.672 643.635 −30.993 571.570 707.269 −184.716 

250 316.921 551.189 618.865 −16.919 564.200 742.047 −155.039 

298.15 385.689 612.902 612.902 0.000 557.647 776.912 −136.109 

300 388.301 615.296 612.909 0.716 557.406 778.270 −135.506 

350 457.026 680.366 617.891 21.866 551.385 815.571 −121.715 

400 520.787 745.619 629.781 46.335 546.181 853.667 −111.475 

450 578.545 810.354 646.256 73.844 541.701 892.377 −103.582 

500 630.163 874.034 665.860 104.087 537.846 931.575 −97.319 

600 716.695 996.889 710.886 171.602 531.660 1010.936 −88.008 

700 785.131 1112.708 760.103 246.823 527.249 1091.194 −81.424 

800 840.055 1221.262 811.038 328.179 524.398 1171.958 −76.519 

900 884.863 1322.879 862.326 414.498 522.901 1252.990 −72.720 

1000 921.928 1418.087 913.192 504.895 522.571 1334.138 −69.687 

1100 952.922 1507.453 963.196 598.682 523.188 1415.283 −67.205 

1200 979.060 1591.520 1012.089 695.317 524.591 1496.315 −65.132 

1300 1001.262 1670.787 1059.738 794.363 526.578 1577.218 −63.372 

1400 1020.237 1745.701 1106.085 895.463 529.001 1657.956 −61.858 

1500 1036.545 1816.660 1151.112 998.322 531.769 1738.509 −60.539 

1600 1050.636 1884.018 1194.832 1102.698 534.735 1818.860 −59.378 

1700 1062.870 1948.088 1237.272 1208.387 537.819 1898.995 −58.348 

1800 1073.544 2009.149 1278.471 1315.220 540.936 1979.019 −57.428 

1900 1082.899 2067.449 1318.474 1423.052 544.050 2058.811 −56.599 

2000 1091.133 2123.208 1357.327 1531.762 547.100 2138.469 −55.850 

2100 1098.412 2176.624 1395.078 1641.247 550.001 2217.961 −55.168 

2200 1104.870 2227.874 1431.775 1751.417 552.750 2297.323 −54.544 

2300 1110.623 2277.117 1467.466 1862.198 555.341 2376.562 −53.972 

2400 1115.767 2324.495 1502.195 1973.522 557.696 2455.640 −53.445 

2500 1120.381 2370.138 1536.005 2085.333 559.828 2534.749 −52.960 

2600 1124.533 2414.163 1568.939 2197.583 561.695 2613.649 −52.508 

2700 1128.282 2456.675 1601.035 2310.226 563.303 2692.562 −52.090 

2800 1131.677 2497.770 1632.332 2423.227 564.623 2771.446 −51.701 

2900 1134.760 2537.537 1662.864 2536.551 565.621 2850.228 −51.337 

3000 1137.567 2576.055 1692.665 2650.170 566.347 2929.009 −50.998 

3100 1140.129 2613.398 1721.767 2764.057 566.713 3007.688 −50.678 

3200 1142.474 2649.633 1750.199 2878.189 566.767 3086.441 −50.380 

3300 1144.625 2684.822 1777.990 2992.545 566.488 3165.241 −50.101 

3400 1146.602 2719.022 1805.167 3107.108 565.844 3243.959 −49.836 

3500 1148.423 2752.286 1831.755 3221.860 564.842 3322.680 −49.587 

3600 1150.105 2784.662 1857.777 3336.788 563.504 3401.532 −49.354 

3700 1151.660 2816.195 1883.256 3451.877 561.798 3480.445 −49.134 

3800 1153.101 2846.927 1908.213 3567.116 559.692 3559.342 −48.926 

3900 1154.438 2876.897 1932.668 3682.494 557.232 3638.243 −48.728 

4000 1155.682 2906.141 1956.641 3798.000 554.401 3717.365 −48.543 

4100 1156.841 2934.692 1980.149 3913.627 551.159 3796.480 −48.367 

4200 1157.921 2962.582 2003.209 4029.366 547.537 3875.670 −48.200 

4300 1158.931 2989.841 2025.839 4145.209 543.518 3954.851 −48.041 

4400 1159.875 3016.495 2048.052 4261.150 539.114 4034.232 −47.891 

4500 1160.760 3042.571 2069.864 4377.182 534.339 4113.780 −47.751 

4600 1161.590 3068.092 2091.288 4493.300 529.137 4193.446 −47.617 

4700 1162.369 3093.082 2112.338 4609.498 523.523 4273.104 −47.489 

4800 1163.103 3117.562 2133.026 4725.772 517.550 4353.002 −47.369 

4900 1163.793 3141.551 2153.364 4842.118 511.135 4432.879 −47.254 

5000 1164.444 3165.069 2173.363 4958.530 504.382 4513.100 −47.147 

897
 
3.441. Phenanthro[3,2-g]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-41-6 

Point Group: C1 

Length: 15.61 Å 

Width: 12.91 Å 

Breadth: 5.260 Å 

L/B Ratio: 1.209 

Cartesian coordinates:

C 5.9824 -1.0428 -0.4262 C -3.9227 -0.8294 -0.6325 H 2.7222 -2.0619 -0.4950

C 5.7961 0.3001 -0.1797 C -3.8529 -2.1870 -0.6390 H 5.0359 -2.9642 -0.7367

C 3.5989 -1.4014 -0.4088 C -1.5390 -2.0704 0.1731 H 5.1821 2.8653 0.3070

C 4.8767 -1.8988 -0.5410 C -2.6700 -2.8359 -0.1859 H 2.8949 3.8071 0.5350

C 3.3852 -0.0307 -0.1594 C -2.6573 -4.2481 -0.0532 H 0.4692 3.5108 0.4443

C 4.4948 0.8247 -0.0429 C -1.5727 -4.8857 0.4875 H 1.0745 -1.3708 -0.3020

C 4.2959 2.2268 0.2154 C -0.4711 -4.1269 0.9303 H -4.8573 -0.3201 -0.9122

C 3.0510 2.7399 0.3403 C -0.4569 -2.7647 0.7770 H -4.7087 -2.7957 -0.9525

C 2.0495 0.5148 -0.0179 C -2.9546 1.4080 -0.1818 H -3.5351 -4.8176 -0.3799

C 1.8916 1.8958 0.2185 C -1.8488 2.2129 0.1309 H -1.5568 -5.9750 0.5940

C 0.6012 2.4260 0.3013 C -2.0321 3.5938 0.3304 H 0.3735 -4.6370 1.4055

C 0.9125 -0.2960 -0.1041 C -3.2799 4.1678 0.1988 H 0.4107 -2.1982 1.1427

C -0.3781 0.2090 0.0486 C -4.3782 3.3730 -0.1453 H -1.1587 4.2133 0.5846

C -0.5260 1.6146 0.1862 C -4.2162 2.0154 -0.3321 H -3.4128 5.2428 0.3573

C -1.5657 -0.6392 -0.0149 H 6.9933 -1.4494 -0.5336 H -5.3659 3.8309 -0.2618

C -2.7927 -0.0342 -0.2828 H 6.6569 0.9723 -0.0885 H -5.0831 1.3915 -0.5967

898
 
Table 3.441: Table of thermodynamic data as a function of temperature for Phenanthro[3,2­

g]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.075 508.752 508.752 ∞

100 126.687 375.132 868.105 −49.297 538.397 594.394 −310.473 

200 246.442 497.636 652.339 −30.941 522.728 656.634 −171.492 

250 316.368 560.079 627.615 −16.884 515.340 690.965 −144.366 

298.15 384.807 621.665 621.665 0.000 508.752 725.404 −127.085 

300 387.409 624.053 621.672 0.714 508.509 726.747 −126.535 

350 455.909 688.967 626.642 21.814 502.438 763.614 −113.961 

400 519.543 754.062 638.503 46.223 497.174 801.283 −104.635 

450 577.250 818.647 654.939 73.669 492.631 839.575 −97.453 

500 628.869 882.190 674.497 103.847 488.711 878.362 −91.760 

600 715.495 1004.816 719.422 171.236 482.399 956.919 −83.306 

700 784.072 1120.460 768.540 246.345 477.876 1036.394 −77.335 

800 839.141 1228.883 819.380 327.602 474.926 1116.390 −72.891 

900 884.081 1330.400 870.582 413.836 473.344 1196.664 −69.451 

1000 921.260 1425.532 921.371 504.160 472.942 1277.065 −66.706 

1100 952.348 1514.838 971.305 597.886 473.497 1357.468 −64.459 

1200 978.566 1598.859 1020.136 694.468 474.847 1437.764 −62.583 

1300 1000.834 1678.089 1067.729 793.468 476.788 1517.936 −60.990 

1400 1019.863 1752.973 1114.026 894.527 479.171 1597.944 −59.619 

1500 1036.217 1823.908 1159.007 997.351 481.903 1677.772 −58.424 

1600 1050.345 1891.246 1202.686 1101.696 484.839 1757.399 −57.372 

1700 1062.612 1955.300 1245.089 1207.358 487.895 1836.812 −56.437 

1800 1073.313 2016.347 1286.254 1314.166 490.988 1916.115 −55.603 

1900 1082.692 2074.634 1326.225 1421.977 494.080 1995.188 −54.850 

2000 1090.946 2130.383 1365.050 1530.667 497.110 2074.128 −54.170 

2100 1098.241 2183.791 1402.775 1640.134 499.993 2152.903 −53.549 

2200 1104.715 2235.034 1439.448 1750.288 502.726 2231.549 −52.983 

2300 1110.482 2284.270 1475.116 1861.054 505.303 2310.072 −52.462 

2400 1115.636 2331.642 1509.824 1972.364 507.644 2388.435 −51.982 

2500 1120.261 2377.280 1543.615 2084.163 509.763 2466.830 −51.541 

2600 1124.422 2421.300 1576.531 2196.401 511.619 2545.016 −51.129 

2700 1128.179 2463.808 1608.610 2309.034 513.216 2623.215 −50.748 

2800 1131.582 2504.900 1639.891 2422.025 514.526 2701.386 −50.394 

2900 1134.671 2544.663 1670.408 2535.340 515.515 2779.455 −50.062 

3000 1137.484 2583.178 1700.195 2648.950 516.232 2857.524 −49.753 

3100 1140.051 2620.519 1729.284 2762.829 516.591 2935.491 −49.462 

3200 1142.401 2656.751 1757.704 2876.953 516.637 3013.531 −49.190 

3300 1144.556 2691.939 1785.483 2991.302 516.350 3091.619 −48.935 

3400 1146.537 2726.137 1812.649 3105.858 515.700 3169.626 −48.694 

3500 1148.363 2759.399 1839.226 3220.605 514.692 3247.636 −48.467 

3600 1150.047 2791.773 1865.238 3335.526 513.348 3325.776 −48.255 

3700 1151.605 2823.305 1890.707 3450.610 511.636 3403.979 −48.055 

3800 1153.049 2854.035 1915.656 3565.843 509.525 3482.164 −47.865 

3900 1154.390 2884.004 1940.102 3681.216 507.060 3560.355 −47.685 

4000 1155.636 2913.246 1964.067 3796.718 504.224 3638.767 −47.516 

4100 1156.796 2941.797 1987.567 3912.341 500.978 3717.171 −47.356 

4200 1157.879 2969.686 2010.620 4028.075 497.351 3795.650 −47.205 

4300 1158.890 2996.943 2033.242 4143.914 493.328 3874.121 −47.060 

4400 1159.837 3023.596 2055.448 4259.851 488.920 3952.792 −46.925 

4500 1160.723 3049.671 2077.254 4375.879 484.141 4031.630 −46.797 

4600 1161.555 3075.192 2098.672 4491.994 478.936 4110.586 −46.676 

4700 1162.336 3100.181 2119.715 4608.189 473.319 4189.533 −46.560 

4800 1163.070 3124.660 2140.398 4724.459 467.342 4268.722 −46.452 

4900 1163.762 3148.649 2160.730 4840.801 460.924 4347.890 −46.348 

5000 1164.414 3172.167 2180.724 4957.210 454.168 4427.401 −46.252 

899
 
3.442. Dinaphth[1,2-a:2'

,1'-j]anthracene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 68171-26-6 

Point Group: C2 

Length: 14.23 Å 

Width: 11.54 Å 

Breadth: 6.639 Å 

L/B Ratio: 1.233 

Cartesian coordinates:

C 1.7610 1.6028 1.1244 C -1.2056 -2.6300 0.1088 H 1.2344 3.4695 2.0365

C 2.7133 0.8519 0.3890 C 0.0039 -3.3164 -0.0021 H 3.3365 4.6058 1.3496

C 3.9457 1.4798 0.1036 C -2.5137 -0.5307 0.0041 H 5.9557 1.2491 -0.7073

C 4.1505 2.8426 0.4318 C -3.6339 -1.2606 0.4102 H 5.7191 -1.2030 -1.0449

C 3.1819 3.5530 1.0930 C -3.5738 -2.6863 0.5699 H 4.5029 -3.2081 -0.8353

C 1.9854 2.9130 1.4657 C -2.4172 -3.3554 0.3654 H 2.3815 -4.4426 -0.4328

C 2.5150 -0.5250 -0.0046 C -2.7153 0.8461 -0.3882 H 0.0052 -4.4139 -0.0029

C 3.6370 -1.2518 -0.4110 C -3.9494 1.4706 -0.1023 H -0.0005 0.5558 0.0001

C 4.8826 -0.6031 -0.6676 C -5.0204 0.7207 0.4701 H -2.3710 -4.4485 0.4278

C 5.0187 0.7328 -0.4692 C -4.8808 -0.6151 0.6676 H -4.4951 -3.2192 0.8329

C 1.2313 -1.2106 -0.0091 C -4.1575 2.8333 -0.4294 H -5.7159 -1.2171 1.0449

C 1.2118 -2.6271 -0.1119 C -3.1905 3.5468 -1.0895 H -5.9587 1.2342 0.7088

C 2.4251 -3.3494 -0.3690 C -1.9922 2.9102 -1.4624 H -5.1091 3.3041 -0.1568

C 3.5803 -2.6775 -0.5722 C -1.7648 1.6000 -1.1227 H -3.3474 4.5994 -1.3454

C 0.0007 -0.5466 -0.0004 H 5.1005 3.3166 0.1594 H -1.2424 3.4695 -2.0320

C -1.2284 -1.2134 0.0075 H 0.8257 1.1245 1.4465 H -0.8285 1.1242 -1.4455

900
 
Table 3.442: Table of thermodynamic data as a function of temperature for Dinaphth[1,2-a:2'

,1'­

j]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.780 532.861 532.861 ∞

100 124.133 367.458 858.869 −49.141 562.662 619.426 −323.548 

200 245.860 488.781 643.495 −30.943 546.834 682.512 −178.250 

250 316.450 551.171 618.761 −16.897 539.436 717.288 −149.866 

298.15 385.241 612.805 612.805 0.000 532.861 752.155 −131.772 

300 387.852 615.196 612.813 0.715 532.619 753.514 −131.196 

350 456.514 680.193 617.789 21.841 526.574 790.822 −118.021 

400 520.199 745.372 629.665 46.283 521.343 828.928 −108.245 

450 577.902 810.035 646.121 73.761 516.832 867.652 −100.712 

500 629.492 873.646 665.704 103.971 512.944 906.868 −94.738 

600 716.043 996.379 710.680 171.419 506.691 986.274 −85.861 

700 784.554 1112.102 759.847 246.579 502.219 1066.588 −79.588 

800 839.570 1220.585 810.733 327.882 499.315 1147.416 −74.917 

900 884.469 1322.151 861.976 414.157 497.774 1228.518 −71.300 

1000 921.614 1417.321 912.803 504.518 497.409 1309.742 −68.412 

1100 952.673 1506.660 962.772 598.277 497.997 1390.964 −66.050 

1200 978.865 1590.708 1011.633 694.890 499.378 1472.077 −64.077 

1300 1001.109 1669.961 1059.254 793.919 501.348 1553.062 −62.402 

1400 1020.116 1744.865 1105.576 895.004 503.757 1633.883 −60.960 

1500 1036.451 1815.816 1150.581 997.853 506.514 1714.520 −59.704 

1600 1050.561 1883.169 1194.281 1102.220 509.473 1794.956 −58.598 

1700 1062.812 1947.235 1236.704 1207.903 512.549 1875.176 −57.616 

1800 1073.498 2008.293 1277.887 1314.731 515.661 1955.285 −56.740 

1900 1082.863 2066.590 1317.875 1422.559 518.771 2035.162 −55.949 

2000 1091.105 2122.348 1356.715 1531.266 521.818 2114.906 −55.235 

2100 1098.390 2175.763 1394.454 1640.748 524.716 2194.485 −54.584 

2200 1104.853 2227.012 1431.141 1750.917 527.464 2273.933 −53.989 

2300 1110.610 2276.254 1466.822 1861.695 530.053 2353.258 −53.443 

2400 1115.757 2323.632 1501.541 1973.018 532.407 2432.422 −52.939 

2500 1120.373 2369.275 1535.343 2084.829 534.538 2511.618 −52.476 

2600 1124.528 2413.299 1568.269 2197.078 536.405 2590.605 −52.045 

2700 1128.279 2455.811 1600.358 2309.721 538.012 2669.604 −51.646 

2800 1131.675 2496.906 1631.648 2422.722 539.332 2748.574 −51.274 

2900 1134.759 2536.672 1662.174 2536.046 540.330 2827.442 −50.927 

3000 1137.567 2575.191 1691.969 2649.664 541.055 2906.310 −50.602 

3100 1140.130 2612.534 1721.066 2763.551 541.422 2985.075 −50.297 

3200 1142.475 2648.769 1749.493 2877.683 541.476 3063.915 −50.012 

3300 1144.626 2683.958 1777.280 2992.039 541.196 3142.801 −49.745 

3400 1146.604 2718.158 1804.452 3106.602 540.553 3221.605 −49.493 

3500 1148.426 2751.422 1831.035 3221.355 539.551 3300.413 −49.255 

3600 1150.107 2783.798 1857.053 3336.283 538.214 3379.351 −49.032 

3700 1151.663 2815.332 1882.528 3451.372 536.507 3458.351 −48.822 

3800 1153.104 2846.064 1907.482 3566.611 534.402 3537.334 −48.623 

3900 1154.441 2876.034 1931.934 3681.990 531.943 3616.321 −48.434 

4000 1155.685 2905.277 1955.903 3797.497 529.112 3695.530 −48.258 

4100 1156.844 2933.829 1979.408 3913.124 525.870 3774.731 −48.090 

4200 1157.924 2961.719 2002.466 4028.863 522.248 3854.007 −47.931 

4300 1158.934 2988.977 2025.092 4144.706 518.229 3933.274 −47.779 

4400 1159.878 3015.632 2047.303 4260.647 513.825 4012.742 −47.636 

4500 1160.763 3041.708 2069.112 4376.680 509.051 4092.376 −47.502 

4600 1161.593 3067.229 2090.534 4492.798 503.849 4172.128 −47.375 

4700 1162.372 3092.219 2111.581 4608.997 498.236 4251.872 −47.253 

4800 1163.106 3116.699 2132.267 4725.271 492.263 4331.857 −47.139 

4900 1163.796 3140.688 2152.603 4841.617 485.849 4411.821 −47.030 

5000 1164.447 3164.207 2172.601 4958.029 479.096 4492.128 −46.928 

901
 
3.443. Dibenzo[a,h]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-38-1 

Point Group: Cs 

Length: 16.08 Å 

Width: 13.13 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.225 

Cartesian coordinates:

C 4.1830 -4.2113 0.0000 C -0.0459 0.2761 0.0000 H 6.0542 -1.3497 0.0000

C 5.3223 -3.3676 0.0000 C -0.2031 1.6845 0.0000 H 2.0394 -4.3227 0.0000

C 5.1789 -2.0089 0.0000 C -1.4829 2.2265 0.0000 H 4.5871 0.6286 0.0000

C 2.9252 -3.6777 0.0000 C -1.1748 -0.5338 0.0000 H 0.5748 -2.3411 0.0000

C 2.7457 -2.2647 0.0000 C -2.4681 0.0079 0.0000 H 4.3860 2.3955 0.0000

C 3.8798 -1.4249 0.0000 C -2.6220 1.4080 0.0000 H 4.1051 4.8648 0.0000

C 3.6998 -0.0249 0.0000 C -3.9415 1.9809 0.0000 H 1.8212 5.8575 0.0000

C 1.4593 -1.6838 0.0000 C -5.0400 1.1907 0.0000 H -0.1759 4.3782 0.0000

C 1.2908 -0.3118 0.0000 C -3.6443 -0.8363 0.0000 H -1.6048 3.3218 0.0000

C 2.4370 0.5371 0.0000 C -4.9187 -0.2425 0.0000 H -1.0638 -1.6354 0.0000

C 0.9743 2.5470 0.0000 C -6.0675 -1.0608 0.0000 H -4.0309 3.0733 0.0000

C 2.2626 1.9868 0.0000 C -5.9440 -2.4326 0.0000 H -6.0470 1.6236 0.0000

C 3.3783 2.8387 0.0000 C -4.6724 -3.0275 0.0000 H -7.0583 -0.5922 0.0000

C 3.2249 4.2137 0.0000 C -3.5410 -2.2426 0.0000 H -6.8361 -3.0674 0.0000

C 1.9456 4.7698 0.0000 H 4.3278 -5.2966 0.0000 H -4.5866 -4.1189 0.0000

C 0.8357 3.9440 0.0000 H 6.3182 -3.8227 0.0000 H -2.5362 -2.6925 0.0000

902
 
Table 3.443: Table of thermodynamic data as a function of temperature for Dibenzo[a,h]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.749 488.231 488.231 ∞

100 129.295 393.127 888.623 −49.550 517.624 571.821 −298.683 

200 247.594 516.960 672.008 −31.010 502.137 632.179 −165.105 

250 317.044 579.605 647.238 −16.908 494.795 665.539 −139.054 

298.15 385.145 641.280 641.280 0.000 488.231 699.035 −122.466 

300 387.736 643.670 641.287 0.715 487.989 700.342 −121.938 

350 455.978 708.615 646.260 21.824 481.927 736.227 −109.874 

400 519.427 773.705 658.125 46.232 476.662 772.914 −100.930 

450 577.010 838.269 674.562 73.668 472.109 810.224 −94.046 

500 628.551 901.783 694.119 103.832 468.175 848.030 −88.591 

600 715.115 1024.344 739.034 171.186 461.828 924.632 −80.495 

700 783.701 1139.930 788.135 246.256 457.266 1002.157 −74.780 

800 838.807 1248.304 838.957 327.478 454.281 1080.207 −70.529 

900 883.792 1349.785 890.139 413.681 452.669 1158.542 −67.239 

1000 921.014 1444.888 940.910 503.979 452.240 1237.005 −64.613 

1100 952.141 1534.173 990.826 597.682 452.772 1315.474 −62.465 

1200 978.392 1618.178 1039.640 694.245 454.103 1393.838 −60.671 

1300 1000.687 1697.395 1087.219 793.228 456.028 1472.078 −59.148 

1400 1019.739 1772.269 1133.502 894.274 458.397 1550.156 −57.836 

1500 1036.111 1843.196 1178.472 997.087 461.118 1628.055 −56.693 

1600 1050.254 1910.528 1222.139 1101.422 464.044 1705.754 −55.686 

1700 1062.534 1974.576 1264.531 1207.076 467.092 1783.239 −54.791 

1800 1073.245 2035.619 1305.687 1313.877 470.177 1860.614 −53.993 

1900 1082.632 2093.903 1345.650 1421.681 473.263 1937.760 −53.272 

2000 1090.894 2149.649 1384.467 1530.366 476.288 2014.773 −52.619 

2100 1098.195 2203.055 1422.184 1639.827 479.166 2091.622 −52.025 

2200 1104.674 2254.295 1458.851 1749.977 481.894 2168.342 −51.482 

2300 1110.445 2303.530 1494.513 1860.739 484.467 2244.938 −50.983 

2400 1115.603 2350.901 1529.215 1972.046 486.805 2321.375 −50.522 

2500 1120.231 2396.537 1563.001 2083.842 488.921 2397.845 −50.099 

2600 1124.395 2440.556 1595.911 2196.077 490.774 2474.105 −49.704 

2700 1128.155 2483.063 1627.986 2308.707 492.368 2550.379 −49.339 

2800 1131.559 2524.154 1659.262 2421.696 493.676 2626.624 −48.999 

2900 1134.650 2563.916 1689.776 2535.009 494.663 2702.768 −48.681 

3000 1137.465 2602.431 1719.559 2648.616 495.378 2778.912 −48.384 

3100 1140.034 2639.771 1748.644 2762.493 495.734 2854.953 −48.105 

3200 1142.385 2676.003 1777.061 2876.616 495.779 2931.069 −47.844 

3300 1144.541 2711.190 1804.837 2990.964 495.491 3007.231 −47.600 

3400 1146.523 2745.387 1832.000 3105.518 494.840 3083.313 −47.368 

3500 1148.349 2778.649 1858.574 3220.263 493.829 3159.398 −47.150 

3600 1150.035 2811.023 1884.583 3335.184 492.485 3235.613 −46.947 

3700 1151.594 2842.554 1910.050 3450.266 490.771 3311.891 −46.755 

3800 1153.039 2873.285 1934.996 3565.499 488.659 3388.151 −46.572 

3900 1154.379 2903.253 1959.440 3680.870 486.194 3464.417 −46.400 

4000 1155.626 2932.495 1983.402 3796.371 483.357 3540.904 −46.239 

4100 1156.787 2961.045 2006.901 3911.993 480.109 3617.383 −46.085 

4200 1157.871 2988.934 2029.952 4027.726 476.481 3693.938 −45.940 

4300 1158.882 3016.191 2052.572 4143.565 472.458 3770.483 −45.801 

4400 1159.829 3042.844 2074.776 4259.501 468.049 3847.230 −45.671 

4500 1160.716 3068.919 2096.579 4375.528 463.269 3924.143 −45.549 

4600 1161.548 3094.440 2117.996 4491.642 458.063 4001.174 −45.434 

4700 1162.329 3119.428 2139.038 4607.836 452.445 4078.197 −45.323 

4800 1163.064 3143.907 2159.718 4724.106 446.468 4155.461 −45.220 

4900 1163.756 3167.896 2180.050 4840.448 440.050 4232.704 −45.120 

5000 1164.408 3191.414 2200.042 4956.856 433.293 4310.290 −45.028 

903
 
3.444. Benzo[b]naphtho[2,3-g]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-65-4 

Point Group: C1 

Length: 15.88 Å 

Width: 12.85 Å 

Breadth: 5.382 Å 

L/B Ratio: 1.236 

Cartesian coordinates:

C 5.4838 -1.8350 -0.8362 C -3.1787 -1.0673 -0.2767 H 6.3273 1.2310 0.4297

C 6.2904 -0.7577 -0.3710 C -0.5298 -1.5432 0.4208 H 3.4986 -2.5578 -1.1953

C 5.7167 0.3943 0.0724 C -1.4286 -2.6252 0.3477 H 4.2868 2.5727 0.8021

C 4.1264 -1.7337 -0.8378 C -2.7658 -2.3905 -0.0375 H 1.4976 -1.2768 -0.7029

C 3.4881 -0.5407 -0.3692 C -3.6671 -3.4906 -0.1429 H 2.3163 3.9238 1.1122

C 4.2927 0.5363 0.0787 C -3.2408 -4.7560 0.1392 H -0.1211 4.2456 0.7954

C 3.6717 1.7196 0.4894 C -1.9001 -4.9915 0.5424 H -4.2323 -0.8713 -0.5334

C 2.0933 -0.4249 -0.3434 C -1.0151 -3.9578 0.6459 H 0.5049 -1.7595 0.7251

C 1.4576 0.7286 0.1189 C -2.7791 1.3601 -0.2822 H -4.7006 -3.2970 -0.4510

C 2.2823 1.8333 0.4843 C -1.9169 2.4247 0.0215 H -3.9256 -5.6067 0.0607

C 1.6753 3.0953 0.7897 C -2.4266 3.7368 0.0077 H -1.5895 -6.0169 0.7682

C 0.3419 3.2608 0.6321 C -3.7421 3.9851 -0.3290 H 0.0213 -4.1309 0.9572

C 0.0127 0.8823 0.1683 C -4.5903 2.9250 -0.6632 H -1.7602 4.5737 0.2645

C -0.5091 2.1622 0.2788 C -4.1137 1.6299 -0.6352 H -4.1235 5.0113 -0.3391

C -0.9152 -0.2461 0.1174 H 5.9775 -2.7452 -1.1921 H -5.6303 3.1247 -0.9406

C -2.2936 -0.0063 -0.1723 H 7.3790 -0.8746 -0.3788 H -4.7781 0.7874 -0.8803

904
 
Table 3.444: Table of thermodynamic data as a function of temperature for Benzo[b]naphtho[2,3­

g]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.250 528.808 528.808 ∞

100 126.817 376.336 870.848 −49.451 558.299 614.175 −320.806 

200 247.280 499.172 654.384 −31.042 542.682 676.281 −176.623 

250 317.426 561.827 629.579 −16.938 535.342 710.530 −148.454 

298.15 385.979 623.610 623.610 0.000 528.808 744.880 −130.497 

300 388.583 626.006 623.618 0.716 528.567 746.219 −129.926 

350 457.106 691.104 628.602 21.876 522.555 782.984 −116.852 

400 520.703 756.356 640.496 46.344 517.351 820.542 −107.150 

450 578.344 821.075 656.972 73.846 512.864 858.716 −99.675 

500 629.885 884.729 676.576 104.077 508.997 897.379 −93.747 

600 716.364 1007.527 721.593 171.560 502.779 975.673 −84.938 

700 784.822 1123.296 770.797 246.749 498.336 1054.870 −78.714 

800 839.800 1231.812 821.716 328.077 495.457 1134.577 −74.079 

900 884.668 1333.403 872.988 414.373 493.937 1214.555 −70.489 

1000 921.789 1428.593 923.840 504.753 493.591 1294.652 −67.624 

1100 952.828 1517.947 973.830 598.529 494.196 1374.747 −65.280 

1200 979.004 1602.008 1022.711 695.157 495.592 1454.730 −63.321 

1300 1001.234 1681.272 1070.350 794.199 497.575 1534.585 −61.659 

1400 1020.230 1756.185 1116.687 895.296 499.996 1614.273 −60.228 

1500 1036.554 1827.144 1161.707 998.156 502.764 1693.779 −58.981 

1600 1050.655 1894.503 1205.419 1102.533 505.732 1773.081 −57.884 

1700 1062.898 1958.574 1247.854 1208.225 508.818 1852.168 −56.909 

1800 1073.578 2019.637 1289.048 1315.061 511.937 1931.142 −56.039 

1900 1082.936 2077.938 1329.046 1422.896 515.055 2009.885 −55.254 

2000 1091.172 2133.700 1367.894 1531.610 518.109 2088.494 −54.545 

2100 1098.452 2187.118 1405.642 1641.099 521.014 2166.938 −53.899 

2200 1104.911 2238.370 1442.336 1751.273 523.767 2245.250 −53.308 

2300 1110.664 2287.614 1478.024 1862.058 526.363 2323.439 −52.766 

2400 1115.807 2334.994 1512.750 1973.386 528.722 2401.467 −52.265 

2500 1120.420 2380.639 1546.559 2085.201 530.857 2479.527 −51.806 

2600 1124.572 2424.665 1579.490 2197.454 532.728 2557.377 −51.377 

2700 1128.320 2467.178 1611.585 2310.102 534.340 2635.239 −50.981 

2800 1131.713 2508.275 1642.880 2423.107 535.664 2713.073 −50.612 

2900 1134.795 2548.043 1673.410 2536.434 536.665 2790.804 −50.267 

3000 1137.601 2586.562 1703.210 2650.056 537.394 2868.535 −49.945 

3100 1140.162 2623.906 1732.311 2763.946 537.764 2946.163 −49.641 

3200 1142.505 2660.142 1760.742 2878.082 537.822 3023.865 −49.359 

3300 1144.655 2695.333 1788.532 2992.441 537.545 3101.613 −49.093 

3400 1146.631 2729.534 1815.708 3107.007 536.905 3179.280 −48.843 

3500 1148.451 2762.798 1842.295 3221.762 535.905 3256.951 −48.606 

3600 1150.132 2795.175 1868.316 3336.692 534.570 3334.751 −48.385 

3700 1151.686 2826.709 1893.794 3451.784 532.866 3412.613 −48.176 

3800 1153.126 2857.442 1918.751 3567.026 530.763 3490.458 −47.979 

3900 1154.463 2887.412 1943.206 3682.406 528.306 3568.308 −47.791 

4000 1155.705 2916.657 1967.178 3797.915 525.477 3646.379 −47.616 

4100 1156.863 2945.208 1990.685 3913.544 522.237 3724.442 −47.449 

4200 1157.943 2973.099 2013.745 4029.285 518.617 3802.580 −47.291 

4300 1158.951 3000.358 2036.374 4145.130 514.600 3880.709 −47.140 

4400 1159.895 3027.013 2058.587 4261.073 510.198 3959.038 −46.999 

4500 1160.779 3053.089 2080.398 4377.107 505.425 4037.535 −46.866 

4600 1161.608 3078.611 2101.822 4493.227 500.225 4116.149 −46.739 

4700 1162.387 3103.601 2122.872 4609.427 494.613 4194.755 −46.619 

4800 1163.120 3128.081 2143.559 4725.703 488.642 4273.601 −46.505 

4900 1163.810 3152.071 2163.897 4842.050 482.229 4352.427 −46.396 

5000 1164.460 3175.589 2183.897 4958.464 475.478 4431.596 −46.296 

905
 
3.445. Benzo[b]naphtho[2,1-p]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-67-6 

Point Group: C1 

Length: 16.07 Å 

Width: 12.97 Å 

Breadth: 5.779 Å 

L/B Ratio: 1.240 

Cartesian coordinates:

C 5.6991 1.7408 -0.0750 C -4.9164 2.4028 0.2279 H 3.4573 4.3248 -0.0857

C 5.1979 3.0699 -0.0860 C -5.8282 1.3898 0.3630 H 5.2231 -0.3506 -0.0432

C 3.8540 3.3035 -0.0753 C -5.3827 0.0534 0.3803 H 1.1661 3.4446 -0.0922

C 4.8448 0.6778 -0.0508 C -4.0530 -0.2397 0.2209 H 2.9485 -1.2014 -0.0170

C 3.4329 0.8901 -0.0343 C 0.2069 -1.0983 -0.0422 H -0.5405 3.7473 0.0576

C 2.9359 2.2110 -0.0513 C -1.1241 -0.8154 -0.3570 H -2.9683 4.2170 0.0769

C 1.5456 2.4113 -0.0572 C -1.9145 -1.8397 -0.9589 H -5.2398 3.4501 0.2346

C 2.5278 -0.1851 -0.0061 C -1.4696 -3.1212 -1.0534 H -6.8959 1.6058 0.4703

C 1.1526 0.0082 0.0226 C 0.5854 -2.4837 0.1130 H -6.1108 -0.7513 0.5270

C 0.6561 1.3460 -0.0269 C -0.2423 -3.4879 -0.4314 H -3.7350 -1.2909 0.2441

C -1.6705 0.5179 -0.1391 C 0.1197 -4.8538 -0.3281 H -2.8945 -1.5712 -1.3765

C -0.7794 1.5821 -0.0437 C 1.2446 -5.2221 0.3629 H -2.0585 -3.8890 -1.5677

C -1.2657 2.9204 0.0314 C 2.0337 -4.2354 0.9855 H -0.5217 -5.6087 -0.7971

C -2.5983 3.1855 0.0547 C 1.7142 -2.9070 0.8615 H 1.5292 -6.2756 0.4497

C -3.0806 0.7786 0.0329 H 6.7830 1.5858 -0.0863 H 2.9042 -4.5399 1.5761

C -3.5345 2.1142 0.0904 H 5.9093 3.9020 -0.1043 H 2.3372 -2.1542 1.3638

906
 
Table 3.445: Table of thermodynamic data as a function of temperature for Benzo[b]naphtho[2,1­

p]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.385 547.953 547.953 ∞

100 127.161 378.393 873.757 −49.536 577.359 633.030 −330.654 

200 247.676 501.478 656.936 −31.092 561.777 694.915 −181.490 

250 317.926 564.232 632.092 −16.965 554.460 729.047 −152.323 

298.15 386.599 626.113 626.113 0.000 547.953 763.279 −133.721 

300 389.207 628.513 626.121 0.718 547.714 764.613 −133.128 

350 457.842 693.716 631.113 21.911 541.736 801.250 −119.578 

400 521.521 759.072 643.026 46.419 536.571 838.675 −109.517 

450 579.206 823.890 659.528 73.963 532.125 876.710 −101.764 

500 630.760 887.636 679.163 104.237 528.302 915.230 −95.611 

600 717.192 1010.590 724.247 171.806 522.170 993.226 −86.466 

700 785.557 1126.480 773.518 247.074 517.805 1072.110 −80.000 

800 840.429 1235.088 824.501 328.469 514.994 1151.494 −75.183 

900 885.199 1336.747 875.831 414.824 513.533 1231.141 −71.452 

1000 922.232 1431.988 926.736 505.252 513.235 1310.901 −68.473 

1100 953.199 1521.381 976.774 599.068 513.880 1390.654 −66.035 

1200 979.315 1605.472 1025.696 695.730 515.310 1470.292 −63.999 

1300 1001.496 1684.758 1073.373 794.800 517.321 1549.799 −62.270 

1400 1020.452 1759.689 1119.744 895.922 519.767 1629.139 −60.783 

1500 1036.743 1830.662 1164.794 998.802 522.555 1708.293 −59.487 

1600 1050.818 1898.032 1208.534 1103.197 525.541 1787.243 −58.346 

1700 1063.039 1962.113 1250.993 1208.904 528.642 1865.976 −57.333 

1800 1073.701 2023.183 1292.209 1315.753 531.775 1944.596 −56.430 

1900 1083.044 2081.491 1332.228 1423.600 534.904 2022.984 −55.615 

2000 1091.268 2137.257 1371.095 1532.324 537.968 2101.238 −54.878 

2100 1098.537 2190.680 1408.860 1641.822 540.882 2179.325 −54.207 

2200 1104.987 2241.936 1445.570 1752.005 543.643 2257.281 −53.594 

2300 1110.732 2291.183 1481.272 1862.796 546.246 2335.113 −53.031 

2400 1115.868 2338.566 1516.012 1974.131 548.612 2412.784 −52.512 

2500 1120.476 2384.213 1549.833 2085.952 550.753 2490.487 −52.035 

2600 1124.622 2428.241 1582.776 2198.210 552.629 2567.979 −51.590 

2700 1128.366 2470.756 1614.881 2310.863 554.246 2645.484 −51.179 

2800 1131.756 2511.855 1646.186 2423.872 555.574 2722.959 −50.796 

2900 1134.834 2551.624 1676.726 2537.204 556.580 2800.333 −50.438 

3000 1137.637 2590.145 1706.535 2650.829 557.312 2877.705 −50.104 

3100 1140.195 2627.490 1735.644 2764.723 557.686 2954.975 −49.790 

3200 1142.537 2663.727 1764.083 2878.861 557.746 3032.319 −49.497 

3300 1144.684 2698.918 1791.881 2993.224 557.473 3109.708 −49.222 

3400 1146.658 2733.120 1819.064 3107.792 556.835 3187.017 −48.962 

3500 1148.477 2766.386 1845.657 3222.550 555.838 3264.329 −48.716 

3600 1150.155 2798.763 1871.684 3337.483 554.506 3341.770 −48.487 

3700 1151.708 2830.298 1897.169 3452.577 552.804 3419.274 −48.270 

3800 1153.147 2861.031 1922.131 3567.821 550.703 3496.760 −48.065 

3900 1154.482 2891.002 1946.591 3683.203 548.248 3574.250 −47.871 

4000 1155.724 2920.247 1970.568 3798.714 545.421 3651.962 −47.689 

4100 1156.881 2948.799 1994.081 3914.345 542.183 3729.667 −47.516 

4200 1157.959 2976.690 2017.145 4030.088 538.565 3807.445 −47.352 

4300 1158.967 3003.949 2039.779 4145.935 534.550 3885.215 −47.195 

4400 1159.910 3030.604 2061.996 4261.879 530.149 3963.186 −47.048 

4500 1160.793 3056.681 2083.811 4377.915 525.378 4041.323 −46.909 

4600 1161.622 3082.203 2105.239 4494.036 520.179 4119.578 −46.778 

4700 1162.400 3107.194 2126.292 4610.237 514.568 4197.824 −46.653 

4800 1163.132 3131.674 2146.983 4726.514 508.598 4276.311 −46.535 

4900 1163.821 3155.664 2167.325 4842.862 502.186 4354.778 −46.422 

5000 1164.471 3179.183 2187.327 4959.277 495.436 4433.587 −46.316 

907
 
3.446. Phenanthro[9,10-b]triphenylene
 

Other names: Tetrabenz[a,c,h,j]anthracene 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 215-11-2 

Point Group: D2h 

Length: 14.11 Å 

Width: 11.65 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.211 

Cartesian coordinates:

C 4.9111 -2.8234 0.0000 C -1.2191 -0.7068 0.0000 H 1.5489 -3.3791 0.0000

C 4.9069 -1.4422 0.0000 C -1.2207 0.7039 0.0000 H 3.7062 -4.6193 0.0000

C 2.5057 -2.8345 0.0000 C -2.4798 -1.4345 0.0000 H 5.8532 0.8972 0.0000

C 3.7020 -3.5246 0.0000 C -3.6967 -0.7323 0.0000 H 5.8511 3.3848 0.0000

C 2.4832 -1.4286 0.0000 C -4.9035 -1.4538 0.0000 H 3.6953 4.6281 0.0000

C 3.6984 -0.7235 0.0000 C -4.9043 -2.8350 0.0000 H 1.5410 3.3828 0.0000

C 2.4798 1.4345 0.0000 C -3.6936 -3.5334 0.0000 H -0.0029 2.4908 0.0000

C 3.6967 0.7323 0.0000 C -2.4989 -2.8404 0.0000 H 0.0030 -2.4907 0.0000

C 4.9035 1.4538 0.0000 C -3.6984 0.7235 0.0000 H -5.8532 -0.8972 0.0000

C 4.9044 2.8350 0.0000 C -2.4832 1.4287 0.0000 H -5.8511 -3.3848 0.0000

C 3.6937 3.5333 0.0000 C -2.5057 2.8345 0.0000 H -3.6952 -4.6281 0.0000

C 2.4990 2.8404 0.0000 C -3.7021 3.5246 0.0000 H -1.5409 -3.3828 0.0000

C 1.2208 -0.7039 0.0000 C -4.9112 2.8233 0.0000 H -1.5490 3.3792 0.0000

C 1.2191 0.7068 0.0000 C -4.9070 1.4421 0.0000 H -3.7064 4.6193 0.0000

C -0.0016 1.3838 0.0000 H 5.8591 -3.3709 0.0000 H -5.8592 3.3708 0.0000

C 0.0017 -1.3837 0.0000 H 5.8553 -0.8833 0.0000 H -5.8553 0.8832 0.0000

908
 
Table 3.446: Table of thermodynamic data as a function of temperature for Phenanthro[9,10­

b]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.702 487.983 487.983 ∞

100 130.243 373.046 868.807 −49.576 517.349 573.554 −299.588 

200 247.686 497.293 652.200 −30.981 501.917 635.892 −166.075 

250 316.721 559.912 627.456 −16.886 494.569 670.236 −140.035 

298.15 384.579 621.507 621.507 0.000 487.983 704.682 −123.455 

300 387.163 623.894 621.514 0.714 487.739 706.025 −122.927 

350 455.302 688.740 626.480 21.791 481.646 742.901 −110.870 

400 518.738 753.740 638.327 46.165 476.347 780.584 −101.932 

450 576.349 818.224 654.741 73.567 471.760 818.895 −95.053 

500 627.930 881.670 674.272 103.699 467.794 857.705 −89.602 

600 714.561 1004.124 719.133 170.995 461.388 936.324 −81.513 

700 783.179 1119.627 768.182 246.011 456.773 1015.875 −75.804 

800 838.295 1227.933 818.956 327.182 453.736 1095.959 −71.557 

900 883.283 1329.354 870.094 413.334 452.072 1176.334 −68.271 

1000 920.508 1424.403 920.823 503.580 451.593 1256.843 −65.649 

1100 951.642 1513.640 970.701 597.233 452.074 1337.363 −63.505 

1200 977.905 1597.602 1019.479 693.747 453.356 1417.782 −61.713 

1300 1000.216 1676.781 1067.025 792.682 455.233 1498.082 −60.192 

1400 1019.288 1751.621 1113.276 893.682 457.557 1578.223 −58.883 

1500 1035.681 1822.517 1158.217 996.451 460.233 1658.188 −57.742 

1600 1049.847 1889.822 1201.857 1100.744 463.118 1737.956 −56.737 

1700 1062.149 1953.846 1244.224 1206.358 466.126 1817.513 −55.844 

1800 1072.882 2014.868 1285.355 1313.122 469.173 1896.963 −55.047 

1900 1082.290 2073.133 1325.296 1420.890 472.224 1976.185 −54.328 

2000 1090.572 2128.862 1364.091 1529.542 475.216 2055.276 −53.677 

2100 1097.892 2182.252 1401.789 1638.973 478.062 2134.204 −53.084 

2200 1104.389 2233.479 1438.436 1749.093 480.762 2213.005 −52.542 

2300 1110.177 2282.701 1474.081 1859.827 483.307 2291.684 −52.045 

2400 1115.351 2330.061 1508.766 1971.108 485.619 2370.204 −51.585 

2500 1119.993 2375.688 1542.536 2082.879 487.710 2448.758 −51.163 

2600 1124.171 2419.697 1575.432 2195.091 489.540 2527.104 −50.769 

2700 1127.943 2462.196 1607.492 2307.700 491.113 2605.464 −50.405 

2800 1131.359 2503.279 1638.755 2420.668 492.399 2683.796 −50.066 

2900 1134.461 2543.035 1669.255 2533.961 493.367 2762.028 −49.748 

3000 1137.285 2581.543 1699.026 2647.551 494.063 2840.260 −49.452 

3100 1139.864 2618.877 1728.100 2761.410 494.403 2918.390 −49.174 

3200 1142.224 2655.104 1756.506 2875.516 494.431 2996.596 −48.913 

3300 1144.388 2690.286 1784.272 2989.848 494.127 3074.848 −48.670 

3400 1146.378 2724.480 1811.424 3104.388 493.461 3153.020 −48.439 

3500 1148.211 2757.737 1837.989 3219.119 492.436 3231.197 −48.222 

3600 1149.903 2790.107 1863.989 3334.026 491.078 3309.503 −48.019 

3700 1151.468 2821.635 1889.447 3449.095 489.352 3387.873 −47.827 

3800 1152.918 2852.362 1914.384 3564.315 487.227 3466.225 −47.646 

3900 1154.265 2882.327 1938.821 3679.675 484.750 3544.583 −47.473 

4000 1155.517 2911.567 1962.775 3795.165 481.902 3623.163 −47.313 

4100 1156.682 2940.114 1986.266 3910.776 478.643 3701.736 −47.160 

4200 1157.770 2968.000 2009.310 4026.499 475.006 3780.383 −47.015 

4300 1158.786 2995.255 2031.923 4142.327 470.972 3859.022 −46.877 

4400 1159.737 3021.906 2054.121 4258.254 466.554 3937.862 −46.747 

4500 1160.627 3047.979 2075.918 4374.273 461.765 4016.869 −46.626 

4600 1161.463 3073.498 2097.328 4490.378 456.550 4095.994 −46.511 

4700 1162.247 3098.485 2118.365 4606.564 450.924 4175.112 −46.400 

4800 1162.985 3122.962 2139.040 4722.826 444.939 4254.470 −46.297 

4900 1163.680 3146.949 2159.365 4839.159 438.513 4333.808 −46.198 

5000 1164.335 3170.465 2179.353 4955.560 431.749 4413.489 −46.106 

909
 
3.447. Tribenzo[b,g,p]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-77-8 

Point Group: C1 

Length: 15.91 Å 

Width: 12.80 Å 

Breadth: 4.919 Å 

L/B Ratio: 1.243 

Cartesian coordinates:

C -5.6378 -1.7490 -0.4266 C 0.3896 -0.3997 0.0213 H -5.6007 1.4636 0.7470

C -6.1147 -0.5064 0.0665 C 1.2554 0.6804 -0.0165 H -3.9238 -2.9196 -0.9704

C -5.2428 0.4986 0.3712 C 3.1967 -0.8414 -0.1723 H -3.2825 2.3418 0.7089

C -4.2996 -1.9625 -0.5915 C 2.6918 0.4528 0.0524 H -1.6352 -2.1308 -0.7358

C -3.3631 -0.9365 -0.2676 C 3.6257 1.4643 0.3688 H -2.1687 3.7294 0.6341

C -3.8405 0.3069 0.1997 C 4.9835 1.2418 0.3056 H -0.7121 5.6749 0.0827

C -2.9148 1.3409 0.4314 C 5.4735 -0.0141 -0.0752 H 1.5773 5.2718 -0.8178

C -1.9740 -1.1471 -0.3800 C 4.5879 -1.0445 -0.2919 H 2.4863 2.9925 -0.9225

C -1.0548 -0.1686 -0.0342 C 0.9282 -1.7485 0.1258 H 3.2686 2.4567 0.6751

C -1.5556 1.1350 0.2621 C 2.2934 -1.9684 -0.1364 H 5.6849 2.0455 0.5526

C 0.7119 2.0348 -0.1129 C 2.7915 -3.2856 -0.2244 H 6.5518 -0.1756 -0.1709

C -0.6394 2.2600 0.2079 C 1.9872 -4.3655 0.0581 H 4.9555 -2.0524 -0.5374

C -1.1263 3.5749 0.3161 C 0.6681 -4.1464 0.4754 H 3.8467 -3.4341 -0.4998

C -0.3283 4.6537 -0.0062 C 0.1567 -2.8679 0.5092 H 2.3768 -5.3858 -0.0146

C 0.9635 4.4279 -0.4861 H -6.3618 -2.5332 -0.6709 H 0.0455 -4.9961 0.7744

C 1.4680 3.1426 -0.5394 H -7.1932 -0.3680 0.1955 H -0.8794 -2.7249 0.8450

910
 
Table 3.447: Table of thermodynamic data as a function of temperature for Tribenzo[b,g,p]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.098 561.824 561.824 ∞

100 126.594 374.564 868.205 −49.364 591.402 647.456 −338.189 

200 246.779 497.219 652.136 −30.983 575.756 709.746 −185.363 

250 316.793 559.745 627.377 −16.908 568.388 744.096 −155.467 

298.15 385.391 621.419 621.419 0.000 561.824 778.549 −136.396 

300 388.000 623.811 621.426 0.715 561.582 779.893 −135.789 

350 456.676 688.829 626.404 21.849 555.545 816.769 −121.894 

400 520.452 754.036 638.284 46.301 550.323 854.443 −111.576 

450 578.252 818.734 654.748 73.794 545.828 892.733 −103.624 

500 629.915 882.386 674.339 104.023 541.959 931.513 −97.312 

600 716.525 1005.203 719.340 171.518 535.752 1010.041 −87.930 

700 785.009 1120.999 768.536 246.725 531.327 1089.469 −81.295 

800 839.960 1229.539 819.452 328.070 528.466 1169.404 −76.353 

900 884.784 1331.146 870.724 414.380 526.960 1249.609 −72.524 

1000 921.857 1426.346 921.577 504.769 526.623 1329.931 −69.467 

1100 952.856 1515.705 971.569 598.550 527.232 1410.250 −66.966 

1200 978.999 1599.767 1020.451 695.179 528.629 1490.457 −64.877 

1300 1001.204 1679.029 1068.092 794.218 530.610 1570.536 −63.104 

1400 1020.182 1753.939 1114.430 895.312 533.028 1650.449 −61.578 

1500 1036.494 1824.894 1159.450 998.166 535.790 1730.179 −60.249 

1600 1050.587 1892.249 1203.163 1102.537 538.752 1809.707 −59.080 

1700 1062.824 1956.316 1245.597 1208.222 541.830 1889.019 −58.041 

1800 1073.501 2017.374 1286.791 1315.050 544.943 1968.220 −57.115 

1900 1082.858 2075.672 1326.789 1422.878 548.053 2047.189 −56.280 

2000 1091.095 2131.429 1365.637 1531.584 551.099 2126.025 −55.525 

2100 1098.376 2184.843 1403.384 1641.065 553.996 2204.696 −54.838 

2200 1104.836 2236.092 1440.077 1751.232 556.742 2283.236 −54.210 

2300 1110.591 2285.333 1475.764 1862.009 559.330 2361.653 −53.634 

2400 1115.737 2332.710 1510.490 1973.330 561.682 2439.909 −53.102 

2500 1120.352 2378.352 1544.297 2085.139 563.810 2518.197 −52.614 

2600 1124.506 2422.376 1577.227 2197.385 565.675 2596.276 −52.159 

2700 1128.257 2464.886 1609.321 2310.026 567.280 2674.367 −51.738 

2800 1131.653 2505.981 1640.615 2423.025 568.597 2752.430 −51.346 

2900 1134.737 2545.747 1671.144 2536.347 569.593 2830.391 −50.980 

3000 1137.545 2584.264 1700.943 2649.963 570.317 2908.352 −50.638 

3100 1140.109 2621.606 1730.043 2763.848 570.681 2986.210 −50.316 

3200 1142.455 2657.841 1758.473 2877.977 570.733 3064.142 −50.016 

3300 1144.606 2693.030 1786.262 2992.332 570.452 3142.120 −49.735 

3400 1146.585 2727.229 1813.437 3106.893 569.807 3220.018 −49.469 

3500 1148.407 2760.493 1840.023 3221.644 568.803 3297.919 −49.218 

3600 1150.089 2792.868 1866.043 3336.570 567.463 3375.949 −48.983 

3700 1151.645 2824.401 1891.520 3451.657 565.755 3454.042 −48.761 

3800 1153.086 2855.133 1916.476 3566.895 563.648 3532.118 −48.551 

3900 1154.425 2885.102 1940.930 3682.271 561.187 3610.199 −48.352 

4000 1155.669 2914.345 1964.901 3797.777 558.354 3688.501 −48.166 

4100 1156.828 2942.896 1988.408 3913.402 555.111 3766.795 −47.989 

4200 1157.909 2970.786 2011.467 4029.140 551.487 3845.165 −47.821 

4300 1158.919 2998.044 2034.095 4144.982 547.467 3923.525 −47.660 

4400 1159.864 3024.698 2056.307 4260.921 543.062 4002.086 −47.510 

4500 1160.749 3050.774 2078.118 4376.952 538.286 4080.814 −47.368 

4600 1161.580 3076.295 2099.541 4493.069 533.083 4159.659 −47.233 

4700 1162.360 3101.285 2120.589 4609.267 527.468 4238.497 −47.105 

4800 1163.093 3125.764 2141.276 4725.540 521.494 4317.575 −46.984 

4900 1163.784 3149.753 2161.614 4841.884 515.079 4396.632 −46.868 

5000 1164.435 3173.271 2181.612 4958.295 508.325 4476.033 −46.760 

911
 
3.448. Dibenzo[f,s]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-72-3 

Point Group: C1 

Length: 14.67 Å 

Width: 11.65 Å 

Breadth: 6.817 Å 

L/B Ratio: 1.259 

Cartesian coordinates:

C 5.4331 -0.3415 0.8349 C -0.9333 -0.7575 -0.0518 H 5.0452 3.0325 1.0565

C 5.7699 1.0112 1.0344 C -0.5885 0.5812 -0.2053 H 3.9269 -1.7580 0.3106

C 4.8084 1.9761 0.8849 C -2.2498 -1.0897 0.4641 H 2.7532 3.6653 0.6722

C 4.1633 -0.6949 0.4556 C -3.2526 -0.1040 0.4835 H 0.4130 3.0634 0.2234

C 3.1501 0.2782 0.2502 C -4.5087 -0.3898 1.0523 H -1.3900 -3.3509 -0.7358

C 3.4862 1.6214 0.5182 C -4.7624 -1.6198 1.6189 H 0.2292 -4.9006 -1.7724

C 2.4770 2.6247 0.4658 C -3.7607 -2.5978 1.6271 H 2.5847 -4.1803 -2.1405

C 1.1884 2.2851 0.2053 C -2.5324 -2.3376 1.0574 H 3.3285 -1.9506 -1.3914

C 1.8014 -0.0474 -0.1470 C -2.9796 1.1964 -0.0928 H -5.2836 0.3918 1.0334

C 0.8121 0.9401 -0.0946 C -1.6583 1.5415 -0.4300 H -5.7387 -1.8342 2.0653

C 1.3965 -1.3675 -0.5911 C -1.4437 2.7703 -1.0881 H -3.9561 -3.5708 2.0898

C 0.0453 -1.7466 -0.4518 C -2.4840 3.6372 -1.3483 H -1.7576 -3.1168 1.0620

C -0.3446 -3.0388 -0.8674 C -3.7873 3.3113 -0.9551 H -0.4260 3.0418 -1.4006

C 0.5522 -3.9062 -1.4478 C -4.0288 2.1031 -0.3386 H -2.2938 4.5830 -1.8662

C 1.8791 -3.5047 -1.6462 H 6.1963 -1.1115 0.9895 H -4.6076 4.0099 -1.1484

C 2.2873 -2.2595 -1.2247 H 6.7928 1.2779 1.3188 H -5.0480 1.8222 -0.0317

912
 
Table 3.448: Table of thermodynamic data as a function of temperature for Dibenzo[f,s]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.888 554.897 554.897 ∞

100 126.167 367.708 860.885 −49.318 584.522 641.261 −334.954 

200 246.621 490.237 645.005 −30.954 568.860 704.246 −183.926 

250 316.482 552.710 620.271 −16.890 561.479 738.947 −154.391 

298.15 384.968 614.319 614.319 0.000 554.897 773.740 −135.553 

300 387.573 616.708 614.326 0.715 554.655 775.096 −134.953 

350 456.199 681.657 619.299 21.825 548.595 812.330 −121.231 

400 519.972 746.799 631.167 46.253 543.349 850.363 −111.044 

450 577.794 811.442 647.613 73.723 538.830 889.017 −103.192 

500 629.491 875.047 667.187 103.930 534.939 928.162 −96.962 

600 716.173 997.793 712.150 171.386 528.694 1007.428 −87.703 

700 784.718 1113.540 761.311 246.560 524.237 1087.600 −81.156 

800 839.717 1222.044 812.195 327.879 521.349 1168.283 −76.279 

900 884.577 1323.625 863.439 414.167 519.820 1249.238 −72.502 

1000 921.679 1418.804 914.268 504.537 519.464 1330.314 −69.487 

1100 952.701 1508.148 964.238 598.301 520.057 1411.388 −67.020 

1200 978.862 1592.197 1013.101 694.915 521.440 1492.352 −64.959 

1300 1001.083 1671.449 1060.724 793.942 523.407 1573.188 −63.210 

1400 1020.073 1746.350 1107.047 895.024 525.814 1653.860 −61.705 

1500 1036.396 1817.298 1152.053 997.868 528.565 1734.349 −60.394 

1600 1050.498 1884.647 1195.753 1102.229 531.518 1814.637 −59.241 

1700 1062.744 1948.709 1238.176 1207.906 534.588 1894.709 −58.216 

1800 1073.428 2009.763 1279.359 1314.726 537.693 1974.671 −57.302 

1900 1082.791 2068.056 1319.347 1422.547 540.796 2054.402 −56.478 

2000 1091.033 2123.810 1358.187 1531.247 543.835 2133.999 −55.733 

2100 1098.319 2177.222 1395.926 1640.722 546.726 2213.432 −55.055 

2200 1104.784 2228.468 1432.612 1750.883 549.467 2292.734 −54.435 

2300 1110.543 2277.707 1468.291 1861.655 552.050 2371.914 −53.867 

2400 1115.691 2325.082 1503.010 1972.972 554.397 2450.933 −53.342 

2500 1120.310 2370.722 1536.812 2084.776 556.521 2529.984 −52.860 

2600 1124.467 2414.744 1569.737 2197.018 558.382 2608.826 −52.411 

2700 1128.220 2457.253 1601.825 2309.656 559.983 2687.680 −51.995 

2800 1131.619 2498.346 1633.114 2422.650 561.297 2766.506 −51.609 

2900 1134.705 2538.111 1663.639 2535.969 562.289 2845.231 −51.247 

3000 1137.515 2576.627 1693.433 2649.582 563.010 2923.955 −50.910 

3100 1140.080 2613.969 1722.529 2763.464 563.371 3002.577 −50.592 

3200 1142.428 2650.202 1750.955 2877.591 563.420 3081.273 −50.296 

3300 1144.581 2685.390 1778.741 2991.943 563.136 3160.015 −50.018 

3400 1146.560 2719.589 1805.912 3106.501 562.489 3238.676 −49.755 

3500 1148.384 2752.852 1832.494 3221.250 561.482 3317.342 −49.508 

3600 1150.067 2785.226 1858.512 3336.174 560.141 3396.136 −49.276 

3700 1151.624 2816.759 1883.986 3451.259 558.430 3474.994 −49.057 

3800 1153.067 2847.490 1908.939 3566.495 556.321 3553.834 −48.850 

3900 1154.406 2877.459 1933.390 3681.869 553.858 3632.679 −48.653 

4000 1155.651 2906.702 1957.359 3797.373 551.024 3711.745 −48.469 

4100 1156.811 2935.252 1980.863 3912.996 547.779 3790.804 −48.294 

4200 1157.893 2963.142 2003.920 4028.732 544.154 3869.938 −48.129 

4300 1158.904 2990.399 2026.545 4144.573 540.132 3949.063 −47.971 

4400 1159.849 3017.053 2048.755 4260.511 535.725 4028.388 −47.822 

4500 1160.735 3043.128 2070.564 4376.540 530.948 4107.880 −47.682 

4600 1161.566 3068.649 2091.985 4492.656 525.743 4187.490 −47.549 

4700 1162.346 3093.638 2113.032 4608.852 520.127 4267.092 −47.422 

4800 1163.080 3118.118 2133.717 4725.124 514.152 4346.935 −47.303 

4900 1163.772 3142.107 2154.052 4841.467 507.735 4426.757 −47.189 

5000 1164.423 3165.625 2174.049 4957.877 500.980 4506.922 −47.083 

913
 
3.449. Phenanthro[3,4-c]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 31124-69-3 

Point Group: C1 

Length: 14.00 Å 

Width: 11.12 Å 

Breadth: 7.508 Å 

L/B Ratio: 1.260 

Cartesian coordinates:

C 0.7241 3.8986 -1.2302 C 0.5513 -2.7631 -0.5600 H -1.1246 1.7854 -3.1321

C -0.2243 3.4819 -2.1322 C 0.5868 -1.4405 -0.0890 H 0.2119 0.1101 -1.9072

C -0.3934 2.1093 -2.3841 C -1.8623 -2.7252 -0.6585 H 4.3414 2.8426 1.3874

C 0.3508 1.1787 -1.6989 C -0.6895 -3.3728 -0.8990 H 2.7058 4.4802 0.4710

C 1.5209 2.9547 -0.5426 C -1.8680 -1.4782 0.0282 H 5.0529 -1.8031 0.8747

C 1.3016 1.5744 -0.7282 C -0.6539 -0.8566 0.3513 H 5.2225 0.6125 1.4709

C 3.4734 2.5110 0.8059 C -0.6817 0.2937 1.2062 H 1.6946 -4.5621 -1.0165

C 2.5921 3.4047 0.2945 C -1.8512 0.8358 1.6307 H 3.8287 -3.6253 -0.1283

C 3.2867 1.1055 0.6041 C -3.1179 -0.8807 0.4312 H -2.8282 -3.1689 -0.9440

C 2.1209 0.6221 -0.0073 C -3.1048 0.2790 1.2255 H -0.6803 -4.3694 -1.3552

C 4.2192 -1.1154 0.6936 C -4.3254 0.8725 1.6233 H 0.2731 0.7289 1.5289

C 4.3237 0.2095 0.9906 C -5.5223 0.3207 1.2361 H -1.8565 1.7095 2.2925

C 2.9972 -1.6361 0.1810 C -5.5409 -0.8429 0.4441 H -4.3004 1.7765 2.2422

C 1.8787 -0.7988 0.0258 C -4.3644 -1.4331 0.0520 H -6.4692 0.7788 1.5394

C 1.7513 -3.5341 -0.6411 H 0.8843 4.9666 -1.0435 H -6.5022 -1.2726 0.1442

C 2.9206 -3.0145 -0.1851 H -0.8414 4.2104 -2.6678 H -4.3683 -2.3458 -0.5630

914
 
Table 3.449: Table of thermodynamic data as a function of temperature for Phenanthro[3,4­

c]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.993 547.617 547.617 ∞

100 125.028 370.813 864.128 −49.331 577.228 633.657 −330.982 

200 246.782 492.724 647.965 −31.048 561.485 696.374 −181.870 

250 317.530 555.337 623.148 −16.953 554.137 730.947 −152.720 

298.15 386.454 617.173 617.173 0.000 547.617 765.609 −134.129 

300 389.070 619.571 617.180 0.717 547.378 766.960 −133.537 

350 457.821 684.763 622.172 21.907 541.396 804.044 −119.995 

400 521.545 750.120 634.083 46.415 536.231 841.917 −109.941 

450 579.242 814.941 650.585 73.961 531.788 880.400 −102.192 

500 630.797 878.692 670.219 104.237 527.966 919.367 −96.044 

600 717.228 1001.653 715.303 171.810 521.838 998.256 −86.904 

700 785.602 1117.549 764.576 247.081 517.477 1078.034 −80.442 

800 840.490 1226.163 815.560 328.482 514.671 1158.311 −75.628 

900 885.276 1327.830 866.893 414.843 513.217 1238.850 −71.899 

1000 922.323 1423.080 917.800 505.280 512.927 1319.501 −68.922 

1100 953.300 1512.483 967.841 599.106 513.582 1400.144 −66.486 

1200 979.422 1596.582 1016.767 695.778 515.023 1480.672 −64.451 

1300 1001.606 1675.877 1064.447 794.859 517.045 1561.068 −62.723 

1400 1020.562 1750.816 1110.822 895.992 519.501 1641.295 −61.236 

1500 1036.852 1821.797 1155.875 998.883 522.300 1721.336 −59.941 

1600 1050.925 1889.174 1199.619 1103.289 525.297 1801.172 −58.801 

1700 1063.142 1953.261 1242.081 1209.006 528.409 1880.790 −57.788 

1800 1073.799 2014.337 1283.301 1315.865 531.552 1960.296 −56.885 

1900 1083.138 2072.650 1323.323 1423.722 534.691 2039.568 −56.070 

2000 1091.358 2128.421 1362.194 1532.456 537.764 2118.705 −55.334 

2100 1098.622 2181.848 1399.962 1641.962 540.686 2197.676 −54.663 

2200 1105.068 2233.108 1436.675 1752.153 543.456 2276.515 −54.050 

2300 1110.809 2282.359 1472.380 1862.952 546.066 2355.230 −53.488 

2400 1115.941 2329.745 1507.123 1974.294 548.440 2433.783 −52.969 

2500 1120.545 2375.395 1540.946 2086.123 550.588 2512.367 −52.492 

2600 1124.688 2419.426 1573.892 2198.388 552.471 2590.741 −52.048 

2700 1128.428 2461.943 1606.000 2311.047 554.094 2669.128 −51.636 

2800 1131.815 2503.044 1637.307 2424.062 555.428 2747.484 −51.254 

2900 1134.890 2542.815 1667.850 2537.399 556.440 2825.739 −50.896 

3000 1137.690 2581.338 1697.661 2651.030 557.178 2903.992 −50.562 

3100 1140.246 2618.684 1726.772 2764.929 557.556 2982.142 −50.248 

3200 1142.584 2654.923 1755.213 2879.072 557.622 3060.366 −49.954 

3300 1144.730 2690.116 1783.013 2993.439 557.353 3138.637 −49.679 

3400 1146.702 2724.319 1810.198 3108.012 556.720 3216.825 −49.419 

3500 1148.518 2757.586 1836.793 3222.775 555.727 3295.017 −49.174 

3600 1150.195 2789.964 1862.822 3337.711 554.399 3373.338 −48.945 

3700 1151.746 2821.500 1888.308 3452.809 552.701 3451.722 −48.729 

3800 1153.183 2852.234 1913.272 3568.057 550.603 3530.087 −48.523 

3900 1154.517 2882.206 1937.734 3683.443 548.152 3608.458 −48.329 

4000 1155.757 2911.452 1961.713 3798.957 545.328 3687.049 −48.147 

4100 1156.912 2940.005 1985.227 3914.591 542.093 3765.633 −47.974 

4200 1157.990 2967.897 2008.293 4030.337 538.478 3844.291 −47.810 

4300 1158.996 2995.157 2030.927 4146.187 534.466 3922.941 −47.653 

4400 1159.938 3021.812 2053.146 4262.134 530.068 4001.790 −47.506 

4500 1160.820 3047.889 2074.962 4378.172 525.300 4080.806 −47.368 

4600 1161.648 3073.412 2096.391 4494.296 520.103 4159.940 −47.237 

4700 1162.425 3098.403 2117.446 4610.500 514.496 4239.066 −47.111 

4800 1163.156 3122.884 2138.138 4726.780 508.528 4318.432 −46.993 

4900 1163.844 3146.875 2158.481 4843.130 502.118 4397.777 −46.880 

5000 1164.493 3170.394 2178.485 4959.547 495.371 4477.466 −46.775 

915
 
3.450. Phenanthro[2,3-g]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-40-5 

Point Group: C1 

Length: 16.25 Å 

Width: 12.54 Å 

Breadth: 5.057 Å 

L/B Ratio: 1.295 

Cartesian coordinates:

C 5.8477 -1.4344 -0.1494 C 0.1529 3.4869 0.3482 H 6.4474 1.8399 0.5351

C 6.5538 -0.2801 0.1122 C -0.5197 4.6905 0.3003 H 3.9503 1.9086 0.4496

C 5.8758 0.9290 0.3298 C -1.8905 4.7106 0.0221 H 1.7730 -3.5084 -0.7277

C 4.4996 0.9688 0.2846 C -2.5707 3.5276 -0.1834 H 4.2537 -3.5362 -0.6507

C 4.4392 -1.4105 -0.1989 C -1.9864 -0.1893 -0.0517 H 2.1360 1.9427 0.3053

C 3.7585 -0.2007 0.0216 C -2.6309 1.0327 -0.2381 H -0.3087 -2.3157 -0.5064

C 2.3419 -2.5955 -0.5163 C -4.0273 1.0705 -0.5211 H 1.2348 3.4607 0.5494

C 3.6936 -2.6105 -0.4750 C -4.7725 -0.0663 -0.5405 H 0.0153 5.6297 0.4736

C 1.6094 -1.3779 -0.2822 C -2.8009 -1.3677 0.1272 H -2.4212 5.6669 -0.0281

C 2.3112 -0.1820 -0.0273 C -4.1809 -1.3053 -0.1656 H -3.6500 3.5456 -0.3963

C 1.5825 0.9976 0.1434 C -4.9972 -2.4586 -0.0422 H -4.4929 2.0437 -0.7382

C 0.2102 -1.3684 -0.2980 C -4.4736 -3.6339 0.4271 H -5.8360 -0.0410 -0.8040

C -0.5256 -0.2074 -0.0596 C -3.1176 -3.6872 0.8065 H -6.0559 -2.3889 -0.3175

C 0.1903 1.0092 0.0957 C -2.3099 -2.5893 0.6605 H -5.0982 -4.5273 0.5258

C -1.9057 2.2880 -0.1178 H 6.3740 -2.3802 -0.3214 H -2.7156 -4.6156 1.2258

C -0.5247 2.2732 0.1289 H 7.6479 -0.2996 0.1512 H -1.2596 -2.6551 0.9758

916
 
Table 3.450: Table of thermodynamic data as a function of temperature for Phenanthro[2,3­

g]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.348 509.560 509.560 ∞

100 127.598 378.695 873.377 −49.468 539.034 594.675 −310.620 

200 247.299 501.803 656.926 −31.025 523.452 656.525 −171.463 

250 317.225 564.437 632.137 −16.925 516.107 690.643 −144.299 

298.15 385.656 626.173 626.173 0.000 509.560 724.868 −126.991 

300 388.258 628.567 626.181 0.716 509.319 726.203 −126.441 

350 456.734 693.610 631.161 21.857 503.289 762.841 −113.845 

400 520.331 758.812 643.044 46.307 498.066 800.275 −104.503 

450 577.994 823.488 659.508 73.791 493.561 838.327 −97.308 

500 629.564 887.107 679.098 104.005 489.677 876.870 −91.604 

600 716.091 1009.851 724.086 171.459 483.430 954.929 −83.132 

700 784.580 1125.581 773.263 246.622 478.962 1033.896 −77.149 

800 839.573 1234.066 824.157 327.927 476.059 1113.376 −72.694 

900 884.451 1335.630 875.407 414.201 474.517 1193.130 −69.246 

1000 921.579 1430.798 926.239 504.559 474.149 1273.006 −66.494 

1100 952.625 1520.133 976.210 598.314 474.734 1352.881 −64.242 

1200 978.808 1604.176 1025.074 694.922 476.110 1432.646 −62.360 

1300 1001.047 1683.424 1072.698 793.945 478.073 1512.285 −60.763 

1400 1020.052 1758.324 1119.021 895.024 480.476 1591.759 −59.388 

1500 1036.385 1829.271 1164.027 997.866 483.227 1671.051 −58.190 

1600 1050.496 1896.619 1207.727 1102.227 486.179 1750.142 −57.135 

1700 1062.748 1960.681 1250.150 1207.904 489.249 1829.017 −56.198 

1800 1073.437 2021.736 1291.333 1314.725 492.354 1907.781 −55.361 

1900 1082.804 2080.030 1331.321 1422.547 495.458 1986.315 −54.606 

2000 1091.048 2135.784 1370.160 1531.248 498.500 2064.715 −53.924 

2100 1098.335 2189.197 1407.899 1640.725 501.392 2142.950 −53.302 

2200 1104.801 2240.443 1444.585 1750.888 504.134 2221.055 −52.733 

2300 1110.561 2289.683 1480.265 1861.662 506.719 2299.037 −52.212 

2400 1115.710 2337.059 1514.984 1972.980 509.068 2376.858 −51.730 

2500 1120.329 2382.700 1548.786 2084.786 511.194 2454.712 −51.287 

2600 1124.485 2426.722 1581.711 2197.030 513.056 2532.356 −50.875 

2700 1128.238 2469.232 1613.799 2309.669 514.660 2610.012 −50.493 

2800 1131.637 2510.326 1645.088 2422.666 515.975 2687.641 −50.138 

2900 1134.722 2550.091 1675.613 2535.986 516.970 2765.167 −49.805 

3000 1137.532 2588.608 1705.408 2649.601 517.691 2842.693 −49.495 

3100 1140.097 2625.950 1734.504 2763.485 518.055 2920.117 −49.203 

3200 1142.444 2662.185 1762.930 2877.613 518.106 2997.614 −48.930 

3300 1144.597 2697.373 1790.716 2991.967 517.823 3075.159 −48.675 

3400 1146.575 2731.572 1817.888 3106.527 517.177 3152.622 −48.433 

3500 1148.399 2764.835 1844.471 3221.277 516.172 3230.088 −48.205 

3600 1150.081 2797.211 1870.488 3336.202 514.832 3307.685 −47.992 

3700 1151.638 2828.743 1895.962 3451.289 513.123 3385.344 −47.792 

3800 1153.080 2859.475 1920.915 3566.526 511.015 3462.985 −47.601 

3900 1154.419 2889.444 1945.367 3681.901 508.554 3540.632 −47.420 

4000 1155.664 2918.687 1969.336 3797.406 505.720 3618.499 −47.252 

4100 1156.823 2947.238 1992.840 3913.031 502.476 3696.360 −47.091 

4200 1157.904 2975.128 2015.897 4028.768 498.852 3774.295 −46.939 

4300 1158.915 3002.386 2038.523 4144.610 494.832 3852.221 −46.794 

4400 1159.860 3029.040 2060.733 4260.549 490.426 3930.348 −46.658 

4500 1160.745 3055.115 2082.542 4376.580 485.650 4008.641 −46.530 

4600 1161.576 3080.636 2103.963 4492.696 480.446 4087.053 −46.409 

4700 1162.356 3105.626 2125.010 4608.893 474.831 4165.456 −46.293 

4800 1163.090 3130.105 2145.695 4725.166 468.857 4244.100 −46.184 

4900 1163.781 3154.094 2166.031 4841.510 462.441 4322.723 −46.080 

5000 1164.432 3177.612 2186.028 4957.921 455.687 4401.690 −45.983 

917
 
3.451. Dibenzo[a,f]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-36-9 

Point Group: C1 

Length: 16.15 Å 

Width: 12.21 Å 

Breadth: 5.564 Å 

L/B Ratio: 1.323 

Cartesian coordinates:

C -5.5933 2.4967 -0.0465 C -0.3602 -3.1218 0.8252 H -6.5975 -0.7498 -0.3299

C -6.4536 1.3901 -0.1617 C 0.2204 -4.3725 0.8488 H -3.5511 3.1764 0.0810

C -5.9358 0.1187 -0.2360 C 1.4978 -4.5640 0.3092 H -4.6573 -2.2426 -0.4377

C -4.2313 2.3154 -0.0041 C 2.2026 -3.4803 -0.1659 H -2.2437 -2.6101 -0.2856

C -3.6742 1.0177 -0.0708 C 1.9987 0.2413 -0.0573 H 0.6420 2.5874 -0.1240

C -4.5382 -0.0828 -0.1920 C 2.4713 -1.0270 -0.3901 H -1.7895 2.9177 -0.0557

C -3.9776 -1.3961 -0.2851 C 3.7928 -1.1977 -0.8981 H -1.3637 -2.9902 1.2523

C -2.6391 -1.5891 -0.1951 C 4.6520 -0.1479 -0.9691 H -0.3171 -5.2200 1.2868

C -2.2465 0.7982 -0.0178 C 2.9720 1.2989 0.0933 H 1.9383 -5.5658 0.2882

C -1.7171 -0.5032 -0.0040 C 4.2768 1.1102 -0.4120 H 3.2244 -3.6057 -0.5556

C -0.0137 1.7101 -0.0378 C 5.2397 2.1457 -0.3182 H 4.0934 -2.2017 -1.2341

C -1.3642 1.9026 -0.0256 C 4.9410 3.3165 0.3291 H 5.6504 -0.2603 -1.4067

C 0.5566 0.4145 0.0523 C 3.6731 3.4808 0.9188 H 6.2313 1.9883 -0.7581

C -0.3001 -0.6974 0.1226 C 2.7194 2.5013 0.8029 H 5.6821 4.1184 0.4073

C 1.6427 -2.1867 -0.1393 H -6.0179 3.5044 0.0087 H 3.4563 4.3980 1.4763

C 0.3067 -2.0131 0.2655 H -7.5361 1.5507 -0.1930 H 1.7412 2.6457 1.2817

918
 
Table 3.451: Table of thermodynamic data as a function of temperature for Dibenzo[a,f]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.912 537.857 537.857 ∞

100 125.680 371.943 864.617 −49.267 567.532 623.848 −325.858 

200 246.381 494.091 648.874 −30.957 551.817 686.432 −179.274 

250 316.545 556.548 624.135 −16.897 544.433 720.941 −150.629 

298.15 385.148 618.179 618.179 0.000 537.857 755.549 −132.366 

300 387.756 620.570 618.187 0.715 537.615 756.898 −131.785 

350 456.375 685.547 623.162 21.835 531.564 793.938 −118.486 

400 520.088 750.709 635.035 46.270 526.326 831.776 −108.617 

450 577.839 815.362 651.487 73.744 521.811 870.234 −101.012 

500 629.473 878.968 671.065 103.952 517.921 909.183 −94.980 

600 716.073 1001.703 716.035 171.401 511.669 988.057 −86.016 

700 784.586 1117.432 765.197 246.564 507.200 1067.839 −79.681 

800 839.579 1225.917 816.081 327.869 504.298 1148.134 −74.964 

900 884.448 1327.482 867.323 414.143 502.757 1228.703 −71.311 

1000 921.564 1422.649 918.148 504.501 502.388 1309.393 −68.394 

1100 952.601 1511.982 968.115 598.254 502.971 1390.083 −66.008 

1200 978.776 1596.023 1016.974 694.859 504.344 1470.664 −64.015 

1300 1001.009 1675.269 1064.593 793.878 506.304 1551.118 −62.323 

1400 1020.010 1750.165 1110.912 894.953 508.703 1631.408 −60.867 

1500 1036.341 1821.109 1155.915 997.791 511.449 1711.516 −59.599 

1600 1050.451 1888.454 1199.612 1102.148 514.396 1791.423 −58.483 

1700 1062.703 1952.514 1242.032 1207.820 517.462 1871.115 −57.491 

1800 1073.392 2013.565 1283.212 1314.636 520.563 1950.696 −56.607 

1900 1082.760 2071.857 1323.197 1422.454 523.662 2030.047 −55.809 

2000 1091.005 2127.610 1362.034 1531.151 526.699 2109.264 −55.087 

2100 1098.294 2181.020 1399.771 1640.623 529.587 2188.317 −54.430 

2200 1104.762 2232.265 1436.455 1750.782 532.326 2267.240 −53.830 

2300 1110.523 2281.503 1472.132 1861.552 534.906 2346.039 −53.279 

2400 1115.673 2328.877 1506.849 1972.866 537.252 2424.679 −52.771 

2500 1120.294 2374.516 1540.649 2084.669 539.374 2503.351 −52.304 

2600 1124.452 2418.538 1573.572 2196.910 541.233 2581.813 −51.868 

2700 1128.207 2461.046 1605.659 2309.546 542.833 2660.288 −51.465 

2800 1131.606 2502.139 1636.946 2422.539 544.146 2738.735 −51.091 

2900 1134.694 2541.903 1667.470 2535.857 545.137 2817.080 −50.740 

3000 1137.505 2580.419 1697.263 2649.469 545.856 2895.425 −50.413 

3100 1140.071 2617.760 1726.357 2763.349 546.217 2973.668 −50.105 

3200 1142.419 2653.994 1754.783 2877.476 546.265 3051.984 −49.818 

3300 1144.573 2689.181 1782.567 2991.827 545.980 3130.348 −49.548 

3400 1146.553 2723.380 1809.738 3106.384 545.332 3208.630 −49.294 

3500 1148.377 2756.642 1836.319 3221.132 544.324 3286.916 −49.054 

3600 1150.061 2789.017 1862.335 3336.055 542.982 3365.332 −48.829 

3700 1151.618 2820.549 1887.809 3451.140 541.271 3443.810 −48.617 

3800 1153.061 2851.280 1912.760 3566.375 539.161 3522.271 −48.416 

3900 1154.400 2881.249 1937.211 3681.749 536.698 3600.737 −48.225 

4000 1155.646 2910.492 1961.179 3797.252 533.863 3679.424 −48.047 

4100 1156.806 2939.042 1984.682 3912.875 530.617 3758.104 −47.878 

4200 1157.888 2966.931 2007.738 4028.610 526.992 3836.859 −47.717 

4300 1158.899 2994.189 2030.363 4144.450 522.970 3915.605 −47.564 

4400 1159.845 3020.843 2052.573 4260.388 518.562 3994.551 −47.420 

4500 1160.731 3046.918 2074.380 4376.417 513.785 4073.664 −47.285 

4600 1161.562 3072.438 2095.801 4492.532 508.580 4152.896 −47.157 

4700 1162.343 3097.428 2116.847 4608.728 502.963 4232.119 −47.034 

4800 1163.077 3121.907 2137.532 4724.999 496.988 4311.583 −46.919 

4900 1163.768 3145.896 2157.867 4841.342 490.570 4391.026 −46.808 

5000 1164.420 3169.414 2177.863 4957.752 483.815 4470.812 −46.705 

919
 
3.452. Anthra[1,2-a]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-78-9 

Point Group: C1 

Length: 16.57 Å 

Width: 12.20 Å 

Breadth: 5.055 Å 

L/B Ratio: 1.358 

Cartesian coordinates:

C -6.0304 2.7029 -0.4554 C 1.4151 -1.6288 -0.0308 H -6.8756 -0.4604 0.5500

C -6.8343 1.5968 -0.0391 C 1.8930 -2.9314 -0.0910 H -4.0619 3.4120 -0.9057

C -6.2678 0.3937 0.2307 C 3.2631 -3.2078 -0.4109 H -4.8663 -1.8709 0.6830

C -4.6865 2.5698 -0.5869 C 4.1415 -2.1993 -0.6111 H -2.0519 2.0108 -0.7528

C -4.0444 1.3136 -0.3103 C 2.3867 -0.5469 -0.0388 H -2.8543 -3.2926 0.7180

C -4.8480 0.2078 0.1033 C 3.7396 -0.8392 -0.3885 H -0.0682 0.6367 -0.5784

C -4.2530 -1.0170 0.3700 C 4.6945 0.1730 -0.4565 H -0.9251 -4.7198 0.7013

C -2.6708 1.1622 -0.4359 C 2.0898 0.7591 0.3504 H 1.4807 -5.0568 0.1844

C -2.0582 -0.0751 -0.1570 C 3.0485 1.7796 0.3109 H 3.5733 -4.2543 -0.5143

C -2.8606 -1.1775 0.2397 C 4.3648 1.4917 -0.1255 H 5.1777 -2.3982 -0.9080

C -2.2324 -2.4249 0.4639 C 5.3272 2.5483 -0.1881 H 5.7228 -0.0669 -0.7552

C -0.6545 -0.2365 -0.2562 C 4.9837 3.8132 0.1803 H 1.0819 1.0154 0.7086

C -0.0303 -1.4343 0.0350 C 3.6658 4.1011 0.6346 H 6.3395 2.3142 -0.5362

C -0.8647 -2.5648 0.3393 C 2.7254 3.1186 0.7003 H 5.7141 4.6276 0.1351

C -0.2757 -3.8761 0.4410 H -6.5240 3.6575 -0.6649 H 3.4241 5.1275 0.9295

C 1.0340 -4.0556 0.1742 H -7.9151 1.7434 0.0563 H 1.7089 3.3321 1.0497

920
 
Table 3.452: Table of thermodynamic data as a function of temperature for Anthra[1,2­

a]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.065 544.093 544.093 ∞

100 124.800 375.086 869.092 −49.401 573.634 629.636 −328.881 

200 247.191 497.086 652.591 −31.101 557.908 691.924 −180.708 

250 318.087 559.808 627.732 −16.981 550.584 726.277 −151.744 

298.15 387.055 621.747 621.747 0.000 544.093 760.721 −133.272 

300 389.670 624.149 621.754 0.718 543.854 762.063 −132.684 

350 458.374 689.431 626.753 21.937 537.902 798.916 −119.229 

400 522.006 754.856 638.679 46.471 532.763 836.554 −109.240 

450 579.606 819.726 655.199 74.037 528.340 874.798 −101.542 

500 631.078 883.510 674.852 104.329 524.534 913.525 −95.433 

600 717.405 1006.511 719.971 171.924 518.428 991.931 −86.353 

700 785.743 1122.431 769.273 247.211 514.083 1071.222 −79.934 

800 840.632 1231.064 820.282 328.626 511.291 1151.009 −75.152 

900 885.433 1332.749 871.636 415.002 509.851 1231.057 −71.447 

1000 922.498 1428.017 922.561 505.455 509.578 1311.216 −68.489 

1100 953.488 1517.436 972.619 599.300 510.252 1391.364 −66.069 

1200 979.619 1601.553 1021.560 695.991 511.711 1471.396 −64.047 

1300 1001.806 1680.864 1069.254 795.092 513.753 1551.294 −62.330 

1400 1020.763 1755.817 1115.642 896.245 516.230 1631.021 −60.853 

1500 1037.049 1826.812 1160.708 999.156 519.049 1710.562 −59.566 

1600 1051.116 1894.202 1204.464 1103.581 522.065 1789.896 −58.433 

1700 1063.327 1958.300 1246.937 1209.317 525.195 1869.011 −57.427 

1800 1073.977 2019.386 1288.167 1316.194 528.356 1948.012 −56.529 

1900 1083.308 2077.709 1328.199 1424.069 531.513 2026.779 −55.719 

2000 1091.519 2133.488 1367.079 1532.819 534.602 2105.410 −54.987 

2100 1098.775 2186.923 1404.856 1642.341 537.541 2183.873 −54.320 

2200 1105.213 2238.190 1441.578 1752.546 540.325 2262.205 −53.710 

2300 1110.947 2287.447 1477.291 1863.360 542.950 2340.411 −53.151 

2400 1116.072 2334.839 1512.041 1974.715 545.336 2418.455 −52.635 

2500 1120.668 2380.494 1545.871 2086.557 547.497 2496.530 −52.161 

2600 1124.805 2424.529 1578.824 2198.834 549.393 2574.394 −51.719 

2700 1128.539 2467.051 1610.939 2311.504 551.027 2652.269 −51.310 

2800 1131.920 2508.156 1642.252 2424.530 552.372 2730.115 −50.930 

2900 1134.990 2547.931 1672.800 2537.878 553.394 2807.858 −50.574 

3000 1137.785 2586.456 1702.617 2651.519 554.142 2885.600 −50.242 

3100 1140.336 2623.806 1731.733 2765.427 554.530 2963.238 −49.929 

3200 1142.670 2660.048 1760.180 2879.579 554.604 3040.949 −49.637 

3300 1144.811 2695.243 1787.984 2993.954 554.343 3118.707 −49.364 

3400 1146.779 2729.449 1815.174 3108.535 553.718 3196.383 −49.105 

3500 1148.592 2762.717 1841.773 3223.305 552.733 3274.062 −48.862 

3600 1150.266 2795.098 1867.807 3338.249 551.412 3351.870 −48.633 

3700 1151.814 2826.636 1893.297 3453.354 549.721 3429.739 −48.418 

3800 1153.248 2857.372 1918.264 3568.608 547.630 3507.592 −48.214 

3900 1154.579 2887.345 1942.730 3684.000 545.185 3585.448 −48.021 

4000 1155.816 2916.593 1966.712 3799.521 542.367 3663.525 −47.840 

4100 1156.969 2945.147 1990.230 3915.160 539.138 3741.595 −47.668 

4200 1158.044 2973.040 2013.299 4030.912 535.529 3819.739 −47.504 

4300 1159.048 3000.301 2035.937 4146.767 531.522 3897.874 −47.349 

4400 1159.988 3026.958 2058.158 4262.719 527.129 3976.209 −47.203 

4500 1160.868 3053.036 2079.978 4378.763 522.366 4054.711 −47.065 

4600 1161.694 3078.560 2101.410 4494.891 517.174 4133.330 −46.934 

4700 1162.470 3103.552 2122.467 4611.100 511.571 4211.941 −46.810 

4800 1163.199 3128.034 2143.162 4727.384 505.607 4290.792 −46.692 

4900 1163.886 3152.025 2163.507 4843.738 499.202 4369.622 −46.580 

5000 1164.533 3175.546 2183.514 4960.159 492.458 4448.795 −46.475 

921
 
3.453. Naphtho[1,2-a]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-85-8 

Point Group: C1 

Length: 15.60 Å 

Width: 11.64 Å 

Breadth: 5.258 Å 

L/B Ratio: 1.340 

Cartesian coordinates:

C -5.0609 -3.0472 0.4095 C 1.6984 1.0483 -0.0279 H -6.8638 -0.1651 0.0387

C -6.1807 -2.1834 0.2904 C 1.8265 2.4588 -0.0760 H -2.9216 -3.2056 0.4586

C -6.0049 -0.8393 0.1313 C 3.1152 3.0697 0.0621 H -5.3519 1.7629 -0.1723

C -3.7920 -2.5463 0.3663 C 4.2031 2.3042 0.3122 H -1.4038 -1.2745 0.2421

C -3.5760 -1.1463 0.2006 C 2.8967 0.2306 0.0363 H -3.8802 3.6789 -0.3875

C -4.6913 -0.2857 0.0826 C 4.1036 0.8747 0.3270 H -1.5976 4.6448 -0.4536

C -4.4834 1.0988 -0.0806 C 5.2811 0.1299 0.6427 H 0.8166 4.3636 -0.2672

C -2.2756 -0.6060 0.1527 C 5.2665 -1.2264 0.6191 H 0.2411 -0.5617 0.1692

C -2.0748 0.7545 -0.0056 C 2.9351 -1.2001 -0.1782 H 3.1904 4.1612 -0.0018

C -3.2015 1.6195 -0.1247 C 4.1006 -1.9179 0.1694 H 5.1847 2.7607 0.4857

C -2.9933 3.0417 -0.2922 C 4.1486 -3.3258 0.0236 H 6.1893 0.6772 0.9212

C -1.7536 3.5670 -0.3284 C 3.0909 -4.0063 -0.5230 H 6.1498 -1.8084 0.9057

C -0.7341 1.3254 -0.0573 C 1.9613 -3.2923 -0.9621 H 5.0507 -3.8612 0.3416

C -0.5835 2.7270 -0.2023 C 1.8888 -1.9316 -0.7949 H 3.1229 -5.0945 -0.6372

C 0.6904 3.2757 -0.1955 H -5.2331 -4.1210 0.5370 H 1.1411 -3.8318 -1.4474

C 0.3963 0.5233 0.0318 H -7.1866 -2.6140 0.3286 H 1.0026 -1.4009 -1.1692

922
 
Table 3.453: Table of thermodynamic data as a function of temperature for Naphtho[1,2­

a]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.053 511.077 511.077 ∞

100 125.216 376.500 869.682 −49.318 540.700 596.561 −311.605 

200 246.722 498.518 653.624 −31.021 524.971 658.701 −172.032 

250 317.243 561.093 628.830 −16.934 517.614 692.986 −144.789 

298.15 385.987 622.862 622.862 0.000 511.077 727.372 −127.430 

300 388.597 625.258 622.869 0.716 510.836 728.712 −126.877 

350 457.204 690.365 627.855 21.879 504.827 765.514 −114.244 

400 520.827 755.633 639.750 46.353 499.629 803.109 −104.873 

450 578.467 820.366 656.230 73.861 495.148 841.319 −97.656 

500 630.001 884.033 675.837 104.098 491.286 880.017 −91.933 

600 716.468 1006.851 720.863 171.592 485.080 958.380 −83.433 

700 784.930 1122.635 770.076 246.792 480.647 1037.643 −77.428 

800 839.921 1231.167 821.003 328.131 477.779 1117.416 −72.958 

900 884.804 1332.773 872.284 414.440 476.273 1197.457 −69.497 

1000 921.936 1427.978 923.144 504.834 475.941 1277.617 −66.734 

1100 952.984 1517.347 973.142 598.625 476.561 1357.772 −64.474 

1200 979.163 1601.421 1022.031 695.269 477.972 1437.815 −62.585 

1300 1001.393 1680.698 1069.677 794.326 479.971 1517.727 −60.982 

1400 1020.387 1755.622 1116.022 895.440 482.408 1597.473 −59.601 

1500 1036.706 1826.592 1161.049 998.315 485.191 1677.034 −58.398 

1600 1050.802 1893.960 1204.769 1102.707 488.174 1756.392 −57.339 

1700 1063.039 1958.041 1247.209 1208.413 491.275 1835.532 −56.398 

1800 1073.712 2019.111 1288.410 1315.263 494.408 1914.559 −55.558 

1900 1083.063 2077.420 1328.414 1423.111 497.539 1993.354 −54.800 

2000 1091.293 2133.187 1367.268 1531.838 500.605 2072.015 −54.114 

2100 1098.566 2186.611 1405.022 1641.338 503.522 2150.509 −53.490 

2200 1105.019 2237.868 1441.721 1751.524 506.286 2228.872 −52.919 

2300 1110.766 2287.118 1477.414 1862.318 508.892 2307.111 −52.395 

2400 1115.903 2334.502 1512.145 1973.657 511.261 2385.188 −51.911 

2500 1120.511 2380.150 1545.958 2085.481 513.406 2463.297 −51.467 

2600 1124.658 2424.180 1578.894 2197.744 515.286 2541.196 −51.052 

2700 1128.401 2466.696 1610.993 2310.400 516.906 2619.107 −50.669 

2800 1131.791 2507.796 1642.292 2423.412 518.238 2696.988 −50.312 

2900 1134.868 2547.566 1672.826 2536.747 519.247 2774.767 −49.978 

3000 1137.670 2586.088 1702.629 2650.376 519.983 2852.546 −49.666 

3100 1140.228 2623.434 1731.733 2764.273 520.360 2930.221 −49.373 

3200 1142.568 2659.673 1760.168 2878.415 520.423 3007.970 −49.099 

3300 1144.715 2694.865 1787.962 2992.780 520.153 3085.765 −48.843 

3400 1146.688 2729.068 1815.141 3107.352 519.519 3163.479 −48.600 

3500 1148.506 2762.334 1841.730 3222.113 518.524 3241.196 −48.371 

3600 1150.183 2794.712 1867.754 3337.048 517.195 3319.042 −48.157 

3700 1151.735 2826.247 1893.235 3452.145 515.496 3396.951 −47.955 

3800 1153.173 2856.981 1918.194 3567.392 513.397 3474.842 −47.764 

3900 1154.508 2886.953 1942.652 3682.777 510.945 3552.738 −47.583 

4000 1155.748 2916.199 1966.626 3798.290 508.121 3630.854 −47.413 

4100 1156.904 2944.751 1990.136 3913.923 504.885 3708.964 −47.252 

4200 1157.982 2972.643 2013.198 4029.668 501.269 3787.147 −47.099 

4300 1158.989 2999.903 2035.829 4145.517 497.256 3865.322 −46.953 

4400 1159.931 3026.558 2058.044 4261.464 492.858 3943.697 −46.817 

4500 1160.814 3052.635 2079.857 4377.502 488.088 4022.238 −46.688 

4600 1161.642 3078.158 2101.283 4493.625 482.892 4100.898 −46.566 

4700 1162.420 3103.149 2122.334 4609.828 477.283 4179.549 −46.450 

4800 1163.151 3127.630 2143.024 4726.107 471.315 4258.440 −46.340 

4900 1163.839 3151.620 2163.363 4842.457 464.905 4337.311 −46.235 

5000 1164.488 3175.139 2183.365 4958.874 458.156 4416.525 −46.138 

923
 
3.454. Benzo[b]naphtho[2,1-g]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-69-8 

Point Group: C1 

Length: 15.88 Å 

Width: 11.91 Å 

Breadth: 5.774 Å 

L/B Ratio: 1.333 

Cartesian coordinates:

C -5.6250 2.3178 0.4143 C 2.1734 -3.5640 0.0357 H -6.5929 -0.9493 0.0968

C -6.4751 1.1802 0.3221 C 3.5259 -3.7998 0.0885 H -3.6107 3.0505 0.4127

C -5.9483 -0.0659 0.1661 C 4.4157 -2.7166 0.0885 H -4.6003 -2.4014 -0.0597

C -4.2721 2.1795 0.3420 C 3.9320 -1.4300 0.0613 H -1.6682 1.6251 0.1435

C -3.6847 0.8859 0.1703 C 0.6715 0.3498 -0.4099 H -2.6802 -3.8434 -0.1421

C -4.5315 -0.2460 0.0911 C 2.0198 0.1905 -0.0690 H -0.2351 -4.1572 -0.0099

C -3.9542 -1.5149 -0.0345 C 1.1042 2.6358 -1.1299 H 1.4771 -4.4153 0.0173

C -2.2957 0.7245 0.0750 C 0.2661 1.5728 -1.0320 H 3.9123 -4.8236 0.1198

C -1.7092 -0.5275 -0.1048 C 2.3773 2.5933 -0.4873 H 5.4949 -2.9009 0.1023

C -2.5716 -1.6634 -0.1050 C 2.8241 1.3847 0.0848 H 4.6512 -0.5998 0.0421

C -2.0037 -2.9812 -0.1168 C 4.0102 1.4326 0.8587 H 0.8067 3.5459 -1.6629

C -0.6642 -3.1455 -0.0568 C 4.7417 2.5889 0.9784 H -0.7411 1.6306 -1.4668

C -0.2711 -0.7332 -0.2130 C 4.3290 3.7656 0.3272 H 4.3457 0.5290 1.3860

C 0.2306 -2.0217 -0.0810 C 3.1581 3.7692 -0.3882 H 5.6514 2.6039 1.5878

C 2.5445 -1.1549 0.0404 H -6.0802 3.3051 0.5443 H 4.9367 4.6722 0.4104

C 1.6561 -2.2483 -0.0021 H -7.5585 1.3268 0.3806 H 2.8056 4.6835 -0.8790

924
 
Table 3.454: Table of thermodynamic data as a function of temperature for Benzo[b]naphtho[2,1­

g]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.019 550.782 550.782 ∞

100 125.766 373.198 866.631 −49.343 580.380 636.571 −332.504 

200 246.789 495.505 650.544 −31.008 564.690 699.023 −182.562 

250 317.078 558.067 625.763 −16.924 557.330 733.458 −153.245 

298.15 385.741 619.799 619.799 0.000 550.782 767.990 −134.546 

300 388.349 622.193 619.806 0.716 550.541 769.337 −133.951 

350 456.969 687.262 624.788 21.866 544.520 806.293 −120.330 

400 520.647 752.502 636.677 46.330 539.311 844.044 −110.219 

450 578.348 817.217 653.149 73.830 534.822 882.410 −102.425 

500 629.930 880.874 672.750 104.062 530.956 921.266 −96.242 

600 716.441 1003.684 717.763 171.553 524.746 999.945 −87.051 

700 784.891 1119.464 766.966 246.749 520.310 1079.526 −80.554 

800 839.844 1227.988 817.885 328.082 517.436 1159.615 −75.714 

900 884.684 1329.583 869.158 414.382 515.920 1239.975 −71.965 

1000 921.778 1424.773 920.011 504.762 515.574 1320.455 −68.972 

1100 952.797 1514.125 970.002 598.535 516.176 1400.931 −66.523 

1200 978.957 1598.183 1018.883 695.159 517.568 1481.297 −64.478 

1300 1001.176 1677.442 1066.522 794.196 519.546 1561.534 −62.742 

1400 1020.165 1752.350 1112.860 895.287 521.961 1641.606 −61.248 

1500 1036.485 1823.305 1157.878 998.140 524.722 1721.495 −59.947 

1600 1050.585 1890.659 1201.590 1102.510 527.683 1801.182 −58.801 

1700 1062.827 1954.726 1244.023 1208.195 530.762 1880.653 −57.784 

1800 1073.507 2015.785 1285.216 1315.024 533.875 1960.013 −56.877 

1900 1082.867 2074.083 1325.213 1422.853 536.985 2039.141 −56.059 

2000 1091.106 2129.841 1364.061 1531.560 540.033 2118.135 −55.319 

2100 1098.387 2183.256 1401.807 1641.042 542.931 2196.965 −54.645 

2200 1104.849 2234.505 1438.500 1751.210 545.678 2275.664 −54.030 

2300 1110.605 2283.747 1474.187 1861.988 548.267 2354.239 −53.465 

2400 1115.750 2331.124 1508.911 1973.311 550.620 2432.654 −52.944 

2500 1120.366 2376.767 1542.718 2085.120 552.750 2511.101 −52.466 

2600 1124.520 2420.790 1575.649 2197.368 554.616 2589.339 −52.019 

2700 1128.270 2463.302 1607.742 2310.011 556.223 2667.588 −51.607 

2800 1131.666 2504.397 1639.036 2423.011 557.541 2745.810 −51.223 

2900 1134.750 2544.163 1669.565 2536.334 558.539 2823.929 −50.863 

3000 1137.558 2582.681 1699.364 2649.951 559.263 2902.048 −50.528 

3100 1140.121 2620.024 1728.463 2763.837 559.629 2980.064 −50.213 

3200 1142.466 2656.258 1756.893 2877.968 559.682 3058.154 −49.918 

3300 1144.618 2691.447 1784.683 2992.324 559.402 3136.291 −49.642 

3400 1146.596 2725.647 1811.857 3106.886 558.758 3214.347 −49.381 

3500 1148.417 2758.911 1838.443 3221.638 557.755 3292.406 −49.135 

3600 1150.099 2791.287 1864.463 3336.565 556.417 3370.595 −48.905 

3700 1151.655 2822.820 1889.941 3451.654 554.709 3448.846 −48.688 

3800 1153.096 2853.552 1914.896 3566.892 552.603 3527.080 −48.482 

3900 1154.434 2883.522 1939.350 3682.269 550.143 3605.319 −48.287 

4000 1155.678 2912.765 1963.321 3797.776 547.312 3683.778 −48.104 

4100 1156.837 2941.316 1986.828 3913.402 544.069 3762.231 −47.930 

4200 1157.917 2969.206 2009.887 4029.140 540.446 3840.758 −47.766 

4300 1158.927 2996.465 2032.515 4144.983 536.427 3919.277 −47.609 

4400 1159.872 3023.119 2054.727 4260.924 532.023 3997.995 −47.461 

4500 1160.757 3049.195 2076.538 4376.956 527.247 4076.881 −47.322 

4600 1161.587 3074.716 2097.961 4493.073 522.045 4155.885 −47.191 

4700 1162.367 3099.706 2119.010 4609.271 516.431 4234.880 −47.064 

4800 1163.100 3124.185 2139.697 4725.545 510.458 4314.116 −46.946 

4900 1163.790 3148.175 2160.034 4841.890 504.043 4393.331 −46.833 

5000 1164.441 3171.693 2180.033 4958.302 497.290 4472.890 −46.727 

925
 
3.455. Phenanthro[2,3-c]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-61-0 

Point Group: C1 

Length: 16.26 Å 

Width: 11.47 Å 

Breadth: 5.242 Å 

L/B Ratio: 1.418 

Cartesian coordinates:

C -4.7898 3.5127 0.4146 C 0.8841 -1.4969 -0.0281 H -1.5978 2.2978 0.4515

C -5.4772 2.3387 0.1904 C 1.4467 -2.7629 0.1885 H -2.8537 4.4395 0.6880

C -2.6963 2.3189 0.3802 C 2.8295 -2.9057 0.4739 H -6.5898 -0.0596 -0.2529

C -3.3910 3.5024 0.5098 C 3.6438 -1.8130 0.4996 H -5.3816 -2.2175 -0.4763

C -3.3788 1.1076 0.1531 C 1.7823 -0.3851 -0.1889 H -3.2934 -3.4828 -0.4022

C -4.7812 1.1212 0.0569 C 3.1417 -0.5368 0.1346 H -0.7352 0.7360 0.2665

C -5.4973 -0.1067 -0.1780 C 2.2180 1.9222 -0.8669 H -1.2881 -4.7852 -0.2485

C -4.8403 -1.2808 -0.2998 C 1.3700 0.8707 -0.7486 H 1.1496 -4.9234 0.2169

C -2.6662 -0.1494 0.0131 C 3.5747 1.8216 -0.4257 H 3.2286 -3.9046 0.6861

C -3.4039 -1.3376 -0.1996 C 4.0433 0.5903 0.0624 H 4.7072 -1.9043 0.7683

C -2.7255 -2.5515 -0.2812 C 5.3943 0.4926 0.4706 H 1.8824 2.8664 -1.3114

C -1.2744 -0.2098 0.0795 C 6.2289 1.5822 0.4026 H 0.3397 0.9733 -1.1170

C -0.5694 -1.4092 -0.0696 C 5.7512 2.8140 -0.0807 H 5.7632 -0.4747 0.8438

C -1.3313 -2.6022 -0.1854 C 4.4451 2.9332 -0.4913 H 7.2723 1.4992 0.7238

C -0.6792 -3.8814 -0.1321 H -5.3317 4.4583 0.5190 H 6.4285 3.6730 -0.1277

C 0.6482 -3.9547 0.1064 H -6.5706 2.3423 0.1146 H 4.0636 3.8874 -0.8719

926
 
Table 3.455: Table of thermodynamic data as a function of temperature for Phenanthro[2,3­

c]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.010 504.922 504.922 ∞

100 125.409 377.725 870.118 −49.239 534.625 590.362 −308.367 

200 246.286 499.654 654.447 −30.959 518.879 652.382 −170.381 

250 316.593 562.108 629.705 −16.899 511.495 686.613 −143.457 

298.15 385.184 623.749 623.749 0.000 504.922 720.953 −126.305 

300 387.789 626.140 623.756 0.715 504.680 722.292 −125.760 

350 456.306 691.115 628.731 21.834 498.628 759.053 −113.280 

400 519.896 756.260 640.603 46.263 493.384 796.613 −104.025 

450 577.541 820.883 657.051 73.724 488.856 834.794 −96.898 

500 629.102 884.454 676.624 103.915 484.949 873.469 −91.249 

600 715.648 1007.115 721.575 171.324 478.657 951.798 −82.860 

700 784.190 1122.779 770.715 246.445 474.146 1031.042 −76.936 

800 839.249 1231.217 821.574 327.714 471.208 1110.804 −72.527 

900 884.192 1332.747 872.792 413.959 469.637 1190.845 −69.113 

1000 921.376 1427.890 923.596 504.294 469.246 1271.010 −66.389 

1100 952.469 1517.208 973.543 598.032 469.813 1351.177 −64.161 

1200 978.690 1601.239 1022.384 694.626 471.175 1431.236 −62.299 

1300 1000.958 1680.480 1069.989 793.638 473.128 1511.168 −60.718 

1400 1019.986 1755.373 1116.295 894.710 475.524 1590.937 −59.357 

1500 1036.337 1826.316 1161.286 997.546 478.268 1670.525 −58.172 

1600 1050.462 1893.662 1204.972 1101.903 481.216 1749.911 −57.128 

1700 1062.724 1957.722 1247.383 1207.577 484.284 1829.082 −56.200 

1800 1073.421 2018.776 1288.556 1314.396 487.387 1908.142 −55.372 

1900 1082.794 2077.069 1328.534 1422.217 490.490 1986.972 −54.625 

2000 1091.043 2132.823 1367.365 1530.917 493.530 2065.668 −53.949 

2100 1098.334 2186.235 1405.096 1640.393 496.422 2144.199 −53.333 

2200 1104.802 2237.482 1441.775 1750.557 499.165 2222.600 −52.770 

2300 1110.564 2286.722 1477.448 1861.330 501.749 2300.878 −52.254 

2400 1115.715 2334.098 1512.161 1972.649 504.099 2378.996 −51.776 

2500 1120.335 2379.739 1545.957 2084.456 506.226 2457.145 −51.338 

2600 1124.493 2423.762 1578.877 2196.701 508.089 2535.085 −50.929 

2700 1128.246 2466.272 1610.961 2309.341 509.693 2613.038 −50.551 

2800 1131.645 2507.366 1642.246 2422.338 511.009 2690.962 −50.199 

2900 1134.731 2547.132 1672.767 2535.659 512.004 2768.785 −49.870 

3000 1137.541 2585.649 1702.557 2649.275 512.727 2846.607 −49.563 

3100 1140.105 2622.991 1731.650 2763.159 513.091 2924.326 −49.274 

3200 1142.452 2659.226 1760.073 2877.289 513.143 3002.119 −49.004 

3300 1144.605 2694.414 1787.856 2991.643 512.861 3079.960 −48.751 

3400 1146.584 2728.614 1815.025 3106.204 512.216 3157.719 −48.511 

3500 1148.407 2761.877 1841.605 3220.955 511.212 3235.481 −48.286 

3600 1150.090 2794.253 1867.619 3335.881 509.873 3313.373 −48.075 

3700 1151.646 2825.786 1893.091 3450.968 508.164 3391.328 −47.876 

3800 1153.088 2856.517 1918.042 3566.206 506.057 3469.265 −47.687 

3900 1154.426 2886.487 1942.491 3681.583 503.597 3547.208 −47.509 

4000 1155.671 2915.730 1966.458 3797.088 500.764 3625.371 −47.342 

4100 1156.830 2944.281 1989.961 3912.714 497.521 3703.527 −47.183 

4200 1157.911 2972.171 2013.016 4028.452 493.898 3781.758 −47.032 

4300 1158.922 2999.429 2035.640 4144.294 489.878 3859.980 −46.888 

4400 1159.867 3026.083 2057.848 4260.234 485.473 3938.402 −46.754 

4500 1160.752 3052.159 2079.656 4376.265 480.697 4016.991 −46.627 

4600 1161.582 3077.680 2101.075 4492.382 475.494 4095.698 −46.507 

4700 1162.362 3102.670 2122.121 4608.580 469.880 4174.397 −46.392 

4800 1163.096 3127.149 2142.805 4724.853 463.906 4253.337 −46.285 

4900 1163.787 3151.139 2163.139 4841.198 457.491 4332.256 −46.181 

5000 1164.438 3174.657 2183.135 4957.609 450.737 4411.518 −46.086 

927
 
3.456. Dibenzo[a,o]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-60-9 

Point Group: C2v 

Length: 16.09 Å 

Width: 11.63 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.384 

Cartesian coordinates:

C 5.1183 -3.4107 0.0000 C -0.7319 1.3540 0.0000 H 1.8741 -2.3379 0.0000

C 5.7607 -2.1914 0.0000 C -1.4304 2.5857 0.0000 H 3.2166 -4.4439 0.0000

C 2.9747 -2.3091 0.0000 C -2.8243 2.5909 0.0000 H 6.7764 0.2927 0.0000

C 3.7167 -3.4699 0.0000 C -1.4515 0.1612 0.0000 H 5.4766 2.4069 0.0000

C 3.6113 -1.0518 0.0000 C -2.8494 0.1587 0.0000 H 3.3380 3.5712 0.0000

C 5.0157 -0.9949 0.0000 C -3.5428 1.3906 0.0000 H 0.9139 -0.7963 0.0000

C 5.6803 0.2821 0.0000 C -4.9830 1.3958 0.0000 H 1.2215 4.7713 0.0000

C 4.9722 1.4337 0.0000 C -5.6823 0.2387 0.0000 H -1.2579 4.7619 0.0000

C 2.8481 0.1804 0.0000 C -3.6032 -1.0793 0.0000 H -3.3651 3.5456 0.0000

C 3.5321 1.4176 0.0000 C -5.0080 -1.0332 0.0000 H -0.9078 -0.8033 0.0000

C 2.8044 2.6124 0.0000 C -5.7438 -2.2353 0.0000 H -5.4948 2.3651 0.0000

C 1.4503 0.1723 0.0000 C -5.0922 -3.4497 0.0000 H -6.7785 0.2410 0.0000

C 0.7216 1.3595 0.0000 C -3.6901 -3.4982 0.0000 H -6.8390 -2.1930 0.0000

C 1.4107 2.5965 0.0000 C -2.9569 -2.3317 0.0000 H -5.6646 -4.3831 0.0000

C 0.6600 3.8299 0.0000 H 5.6978 -4.3397 0.0000 H -3.1826 -4.4683 0.0000

C -0.6891 3.8247 0.0000 H 6.8555 -2.1407 0.0000 H -1.8562 -2.3521 0.0000

928
 
Table 3.456: Table of thermodynamic data as a function of temperature for Dibenzo[a,o]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.265 477.598 477.598 ∞

100 126.495 376.364 870.262 −49.390 507.150 563.024 −294.088 

200 246.987 498.928 654.028 −31.020 491.494 625.142 −163.267 

250 317.210 561.527 629.239 −16.928 484.142 659.405 −137.772 

298.15 385.765 623.273 623.273 0.000 477.598 693.771 −121.543 

300 388.369 625.668 623.281 0.716 477.357 695.110 −121.027 

350 456.853 690.730 628.263 21.864 471.334 731.893 −109.227 

400 520.404 755.945 640.149 46.318 466.116 769.471 −100.481 

450 578.007 820.626 656.617 73.804 461.612 807.666 −93.749 

500 629.529 884.244 676.209 104.018 457.728 846.352 −88.416 

600 716.013 1006.977 721.201 171.465 451.475 924.698 −80.500 

700 784.518 1122.694 770.378 246.621 446.999 1003.953 −74.914 

800 839.558 1231.174 821.272 327.922 444.092 1083.722 −70.758 

900 884.489 1332.740 872.521 414.197 442.551 1163.765 −67.542 

1000 921.663 1427.914 923.353 504.562 442.190 1243.930 −64.975 

1100 952.747 1517.259 973.325 598.327 442.784 1324.092 −62.875 

1200 978.957 1601.314 1022.190 694.949 444.174 1404.145 −61.120 

1300 1001.213 1680.575 1069.816 793.987 446.153 1484.069 −59.629 

1400 1020.228 1755.487 1116.142 895.083 448.574 1563.828 −58.346 

1500 1036.566 1826.446 1161.151 997.943 451.342 1643.403 −57.227 

1600 1050.678 1893.806 1204.855 1102.322 454.312 1722.775 −56.242 

1700 1062.927 1957.879 1247.281 1208.017 457.400 1801.931 −55.365 

1800 1073.612 2018.944 1288.468 1314.856 460.523 1880.975 −54.583 

1900 1082.973 2077.247 1328.460 1422.695 463.644 1959.787 −53.877 

2000 1091.211 2133.010 1367.304 1531.413 466.702 2038.465 −53.238 

2100 1098.492 2186.431 1405.047 1640.906 469.611 2116.978 −52.656 

2200 1104.951 2237.684 1441.737 1751.084 472.368 2195.359 −52.123 

2300 1110.704 2286.931 1477.421 1861.872 474.967 2273.616 −51.634 

2400 1115.846 2334.313 1512.144 1973.204 477.331 2351.712 −51.183 

2500 1120.458 2379.959 1545.949 2085.024 479.470 2429.840 −50.768 

2600 1124.609 2423.986 1578.878 2197.281 481.345 2507.758 −50.380 

2700 1128.356 2466.501 1610.970 2309.932 482.960 2585.688 −50.022 

2800 1131.748 2507.599 1642.263 2422.940 484.287 2663.589 −49.689 

2900 1134.829 2547.368 1672.792 2536.271 485.292 2741.388 −49.377 

3000 1137.633 2585.888 1702.590 2649.897 486.025 2819.187 −49.085 

3100 1140.193 2623.234 1731.688 2763.790 486.398 2896.882 −48.811 

3200 1142.536 2659.471 1760.118 2877.928 486.458 2974.651 −48.555 

3300 1144.684 2694.662 1787.907 2992.291 486.185 3052.467 −48.316 

3400 1146.659 2728.864 1815.082 3106.859 485.547 3130.201 −48.089 

3500 1148.478 2762.129 1841.667 3221.617 484.550 3207.938 −47.875 

3600 1150.158 2794.507 1867.687 3336.550 483.218 3285.805 −47.675 

3700 1151.711 2826.041 1893.164 3451.645 481.517 3363.734 −47.486 

3800 1153.150 2856.775 1918.120 3566.888 479.416 3441.646 −47.308 

3900 1154.486 2886.746 1942.574 3682.271 476.961 3519.562 −47.138 

4000 1155.728 2915.991 1966.545 3797.782 474.135 3597.700 −46.980 

4100 1156.884 2944.543 1990.052 3913.414 470.897 3675.830 −46.830 

4200 1157.963 2972.434 2013.111 4029.157 467.279 3754.034 −46.687 

4300 1158.971 2999.694 2035.739 4145.004 463.264 3832.230 −46.551 

4400 1159.914 3026.349 2057.951 4260.949 458.864 3910.626 −46.424 

4500 1160.797 3052.425 2079.762 4376.985 454.093 3989.188 −46.304 

4600 1161.626 3077.948 2101.185 4493.106 448.895 4067.869 −46.191 

4700 1162.404 3102.938 2122.234 4609.308 443.285 4146.541 −46.083 

4800 1163.136 3127.418 2142.921 4725.586 437.315 4225.454 −45.981 

4900 1163.826 3151.409 2163.259 4841.934 430.903 4304.345 −45.884 

5000 1164.475 3174.928 2183.258 4958.350 424.154 4383.580 −45.794 

929
 
3.457. Naphtho[1,2-f]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-49-4 

Point Group: C1 

Length: 16.67 Å 

Width: 11.61 Å 

Breadth: 5.583 Å 

L/B Ratio: 1.436 

Cartesian coordinates:

C 6.4666 -0.2552 -0.5879 C -3.3849 -2.0043 0.8203 H 5.8403 2.6502 1.0839

C 6.7080 0.9729 0.0542 C -3.4709 -3.3794 0.8787 H 4.9886 -1.7035 -1.1929

C 5.6623 1.6937 0.5795 C -2.4241 -4.1703 0.3904 H 3.4524 2.8595 1.5821

C 5.1859 -0.7418 -0.6954 C -1.2742 -3.5657 -0.0671 H 1.1404 2.0682 1.3186

C 4.0917 -0.0166 -0.1692 C -2.1559 0.0783 0.0907 H 1.0428 -3.3689 -1.0484

C 4.3394 1.2077 0.4741 C -0.8793 0.6486 0.0347 H 3.3382 -2.3854 -1.1774

C 3.2405 1.9376 1.0281 C -0.7581 2.0630 -0.1078 H -4.2161 -1.4001 1.2085

C 1.9675 1.4962 0.8759 C -1.8449 2.8766 -0.1575 H -4.3590 -3.8573 1.3051

C 2.7355 -0.5038 -0.2732 C -3.3148 0.9194 -0.0953 H -2.5134 -5.2613 0.3974

C 1.6601 0.2835 0.1720 C -3.1527 2.3195 -0.1622 H -0.4231 -4.1717 -0.4137

C 1.2322 -2.3278 -0.7458 C -4.2753 3.1762 -0.2937 H 0.2428 2.5099 -0.1814

C 2.4898 -1.8017 -0.7893 C -5.5352 2.6549 -0.4198 H -1.7297 3.9642 -0.2324

C 0.1362 -1.5426 -0.3065 C -5.7065 1.2567 -0.4401 H -4.1151 4.2605 -0.3032

C 0.3139 -0.1873 -0.0075 C -4.6315 0.4200 -0.2859 H -6.4070 3.3091 -0.5205

C -1.1513 -2.1614 -0.0748 H 7.3085 -0.8202 -1.0013 H -6.7099 0.8429 -0.5861

C -2.2543 -1.3619 0.2762 H 7.7341 1.3469 0.1318 H -4.8002 -0.6648 -0.3213

930
 
Table 3.457: Table of thermodynamic data as a function of temperature for Naphtho[1,2-f]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.929 538.906 538.906 ∞

100 125.690 372.200 864.947 −49.275 568.573 624.863 −326.388 

200 246.408 494.342 649.165 −30.965 552.857 687.422 −179.533 

250 316.630 556.811 624.418 −16.902 545.476 721.918 −150.833 

298.15 385.278 618.461 618.461 0.000 538.906 756.513 −132.535 

300 387.887 620.853 618.469 0.715 538.664 757.862 −131.953 

350 456.537 685.853 623.445 21.843 532.620 794.887 −118.628 

400 520.264 751.038 635.322 46.286 527.391 832.709 −108.738 

450 578.019 815.711 651.780 73.769 522.885 871.150 −101.118 

500 629.649 879.336 671.365 103.986 519.003 910.082 −95.074 

600 716.230 1002.102 716.349 171.452 512.768 988.917 −86.091 

700 784.720 1117.853 765.525 246.629 508.314 1068.658 −79.743 

800 839.691 1226.355 816.422 327.946 505.424 1148.910 −75.015 

900 884.541 1327.932 867.675 414.231 503.893 1229.434 −71.353 

1000 921.641 1423.108 918.511 504.597 503.533 1310.079 −68.430 

1100 952.664 1512.447 968.486 598.357 504.122 1390.723 −66.039 

1200 978.829 1596.493 1017.353 694.968 505.501 1471.257 −64.041 

1300 1001.053 1675.743 1064.980 793.992 507.466 1551.664 −62.345 

1400 1020.048 1750.642 1111.305 895.072 509.869 1631.906 −60.886 

1500 1036.373 1821.589 1156.314 997.913 512.619 1711.967 −59.615 

1600 1050.479 1888.936 1200.016 1102.272 515.569 1791.825 −58.496 

1700 1062.727 1952.997 1242.440 1207.947 518.638 1871.469 −57.502 

1800 1073.413 2014.050 1283.625 1314.766 521.741 1951.002 −56.615 

1900 1082.778 2072.343 1323.614 1422.585 524.842 2030.304 −55.816 

2000 1091.022 2128.096 1362.454 1531.284 527.881 2109.473 −55.093 

2100 1098.309 2181.507 1400.194 1640.758 530.771 2188.477 −54.434 

2200 1104.775 2232.753 1436.881 1750.918 533.510 2267.351 −53.833 

2300 1110.535 2281.991 1472.561 1861.689 536.092 2346.102 −53.281 

2400 1115.684 2329.366 1507.281 1973.005 538.439 2424.692 −52.771 

2500 1120.304 2375.006 1541.082 2084.809 540.562 2503.315 −52.303 

2600 1124.461 2419.027 1574.008 2197.050 542.422 2581.728 −51.866 

2700 1128.215 2461.537 1606.097 2309.687 544.023 2660.155 −51.463 

2800 1131.614 2502.630 1637.386 2422.682 545.336 2738.553 −51.087 

2900 1134.701 2542.394 1667.911 2536.000 546.329 2816.849 −50.736 

3000 1137.511 2580.910 1697.706 2649.613 547.048 2895.145 −50.408 

3100 1140.077 2618.252 1726.802 2763.494 547.410 2973.338 −50.099 

3200 1142.424 2654.485 1755.229 2877.621 547.458 3051.605 −49.811 

3300 1144.578 2689.673 1783.015 2991.972 547.174 3129.920 −49.541 

3400 1146.558 2723.872 1810.186 3106.530 546.526 3208.153 −49.286 

3500 1148.381 2757.134 1836.769 3221.279 545.519 3286.390 −49.046 

3600 1150.065 2789.509 1862.786 3336.202 544.178 3364.756 −48.820 

3700 1151.622 2821.041 1888.261 3451.287 542.467 3443.185 −48.608 

3800 1153.065 2851.772 1913.214 3566.523 540.357 3521.597 −48.407 

3900 1154.404 2881.741 1937.665 3681.897 537.895 3600.014 −48.216 

4000 1155.649 2910.984 1961.634 3797.400 535.060 3678.652 −48.037 

4100 1156.809 2939.534 1985.138 3913.024 531.815 3757.283 −47.867 

4200 1157.891 2967.424 2008.195 4028.759 528.189 3835.988 −47.707 

4300 1158.902 2994.682 2030.821 4144.600 524.168 3914.685 −47.553 

4400 1159.848 3021.335 2053.031 4260.538 519.761 3993.582 −47.409 

4500 1160.734 3047.410 2074.840 4376.567 514.983 4072.646 −47.273 

4600 1161.565 3072.931 2096.261 4492.683 509.778 4151.828 −47.145 

4700 1162.345 3097.920 2117.308 4608.878 504.162 4231.002 −47.021 

4800 1163.079 3122.400 2137.993 4725.150 498.187 4310.416 −46.906 

4900 1163.771 3146.389 2158.329 4841.493 491.770 4389.810 −46.795 

5000 1164.422 3169.907 2178.326 4957.903 485.015 4469.547 −46.692 

931
 
3.458. Phenanthro[3,4-b]triphenylene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 112498-95-0 

Point Group: C1 

Length: 15.68 Å 

Width: 11.07 Å 

Breadth: 5.253 Å 

L/B Ratio: 1.417 

Cartesian coordinates:

C -3.4699 3.7149 -0.4302 C 1.1478 -0.8390 -0.0183 H -0.2039 2.7501 -0.4333

C -4.0654 2.4798 -0.2580 C 0.5090 -2.1010 0.0362 H -1.6054 4.7912 -0.6304

C -1.3013 2.6755 -0.3851 C 1.2814 -3.3046 -0.0417 H -5.9356 0.8130 0.0365

C -2.0782 3.8132 -0.4940 C 2.6185 -3.2367 -0.2425 H -7.0186 -1.4040 0.3469

C -1.8899 1.4111 -0.2121 C 2.5982 -0.7795 -0.0295 H -5.6242 -3.4584 0.5178

C -3.2904 1.3129 -0.1467 C 3.2912 -1.9717 -0.2638 H -3.1441 -3.2931 0.3781

C -3.1394 -1.1453 0.1332 C 4.6955 -1.9702 -0.5272 H -1.3702 -3.1748 0.1867

C -3.9257 0.0144 0.0353 C 5.3999 -0.8111 -0.5070 H 0.7744 1.2865 -0.2841

C -5.3241 -0.0989 0.1144 C 3.3800 0.4198 0.1838 H 0.7643 -4.2685 0.0264

C -5.9280 -1.3301 0.2863 C 4.7609 0.4035 -0.1116 H 3.2155 -4.1473 -0.3700

C -5.1455 -2.4832 0.3824 C 5.5413 1.5761 0.0340 H 5.1858 -2.9218 -0.7640

C -3.7689 -2.3896 0.3059 C 4.9842 2.7271 0.5300 H 6.4675 -0.7915 -0.7542

C -1.0663 0.2130 -0.0977 C 3.6322 2.7301 0.9176 H 6.6016 1.5453 -0.2429

C -1.6879 -1.0514 0.0558 C 2.8570 1.6093 0.7507 H 5.5834 3.6361 0.6435

C -0.8908 -2.1855 0.1049 H -4.0859 4.6158 -0.5165 H 3.2036 3.6345 1.3623

C 0.3200 0.2910 -0.1371 H -5.1617 2.3954 -0.2056 H 1.8108 1.6371 1.0850

932
 
Table 3.458: Table of thermodynamic data as a function of temperature for Phenanthro[3,4­

b]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.099 507.716 507.716 ∞

100 126.607 378.254 870.719 −49.247 537.412 593.097 −309.796 

200 246.202 500.631 655.175 −30.909 521.724 655.031 −171.073 

250 316.041 563.011 630.476 −16.866 514.322 689.214 −144.000 

298.15 384.404 624.532 624.532 0.000 507.716 723.514 −126.754 

300 387.004 626.918 624.539 0.714 507.473 724.851 −126.205 

350 455.453 691.765 629.504 21.791 501.380 761.577 −113.657 

400 519.064 756.797 641.353 46.177 496.093 799.108 −104.351 

450 576.769 821.326 657.773 73.599 491.525 837.264 −97.185 

500 628.397 884.819 677.313 103.753 487.581 875.918 −91.505 

600 715.057 1007.362 722.200 171.097 481.224 954.217 −83.070 

700 783.673 1122.941 771.279 246.163 476.659 1033.441 −77.115 

800 838.776 1231.312 822.084 327.383 473.671 1113.191 −72.682 

900 883.747 1332.789 873.253 413.582 472.054 1193.225 −69.252 

1000 920.952 1427.886 924.013 503.874 471.620 1273.388 −66.514 

1100 952.065 1517.165 973.919 597.570 472.145 1353.557 −64.274 

1200 978.306 1601.162 1022.725 694.125 473.468 1433.622 −62.403 

1300 1000.593 1680.372 1070.295 793.099 475.384 1513.564 −60.814 

1400 1019.641 1755.239 1116.571 894.136 477.744 1593.345 −59.447 

1500 1036.012 1826.159 1161.534 996.939 480.455 1672.947 −58.256 

1600 1050.156 1893.484 1205.195 1101.264 483.371 1752.350 −57.207 

1700 1062.437 1957.527 1247.581 1206.908 486.409 1831.539 −56.275 

1800 1073.152 2018.564 1288.731 1313.699 489.485 1910.620 −55.444 

1900 1082.542 2076.844 1328.689 1421.494 492.561 1989.471 −54.693 

2000 1090.807 2132.585 1367.500 1530.170 495.578 2068.191 −54.014 

2100 1098.112 2185.986 1405.213 1639.623 498.447 2146.747 −53.396 

2200 1104.595 2237.223 1441.875 1749.765 501.168 2225.173 −52.831 

2300 1110.369 2286.454 1477.533 1860.519 503.732 2303.477 −52.313 

2400 1115.531 2333.822 1512.231 1971.819 506.063 2381.622 −51.834 

2500 1120.162 2379.456 1546.013 2083.607 508.172 2459.799 −51.394 

2600 1124.330 2423.472 1578.920 2195.836 510.018 2537.768 −50.983 

2700 1128.093 2465.976 1610.991 2308.460 511.606 2615.750 −50.604 

2800 1131.500 2507.065 1642.264 2421.442 512.908 2693.704 −50.251 

2900 1134.594 2546.826 1672.774 2534.749 513.889 2771.557 −49.920 

3000 1137.411 2585.338 1702.555 2648.352 514.598 2849.410 −49.612 

3100 1139.983 2622.677 1731.637 2762.224 514.950 2927.161 −49.321 

3200 1142.336 2658.907 1760.051 2876.341 514.990 3004.986 −49.050 

3300 1144.495 2694.092 1787.824 2990.684 514.697 3082.858 −48.797 

3400 1146.479 2728.289 1814.985 3105.234 514.041 3160.649 −48.556 

3500 1148.307 2761.549 1841.556 3219.975 513.026 3238.444 −48.330 

3600 1149.995 2793.922 1867.563 3334.891 511.678 3316.370 −48.118 

3700 1151.556 2825.452 1893.028 3449.970 509.960 3394.357 −47.919 

3800 1153.002 2856.182 1917.971 3565.199 507.844 3472.328 −47.729 

3900 1154.344 2886.149 1942.414 3680.567 505.375 3550.304 −47.550 

4000 1155.593 2915.390 1966.374 3796.064 502.535 3628.501 −47.382 

4100 1156.755 2943.939 1989.871 3911.682 499.284 3706.692 −47.223 

4200 1157.840 2971.827 2012.920 4027.413 495.653 3784.957 −47.072 

4300 1158.853 2999.084 2035.538 4143.248 491.626 3863.213 −46.928 

4400 1159.800 3025.736 2057.741 4259.181 487.214 3941.670 −46.793 

4500 1160.688 3051.811 2079.543 4375.206 482.432 4020.294 −46.665 

4600 1161.521 3077.330 2100.957 4491.317 477.223 4099.036 −46.545 

4700 1162.304 3102.319 2121.998 4607.508 471.603 4177.770 −46.430 

4800 1163.040 3126.797 2142.677 4723.776 465.623 4256.745 −46.322 

4900 1163.732 3150.785 2163.007 4840.115 459.202 4335.699 −46.218 

5000 1164.385 3174.302 2182.998 4956.521 452.444 4414.996 −46.122 

933
 
3.459. Dibenzo[a,j]plcene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-54-1 

Point Group: C1 

Length: 16.25 Å 

Width: 10.84 Å 

Breadth: 6.020 Å 

L/B Ratio: 1.499 

Cartesian coordinates:

C -6.0557 1.8517 -0.9452 C 1.4734 1.0357 0.1364 H -2.6731 1.9680 -1.2876

C -6.1756 0.6863 -0.2301 C 1.2116 -0.3320 0.0368 H -4.6906 3.2065 -1.9382

C -3.6561 1.6025 -0.9608 C 2.8353 1.5352 0.2036 H -6.2034 -1.6554 1.0353

C -4.7807 2.2987 -1.3324 C 3.9096 0.6390 0.0986 H -4.2248 -3.1018 1.4601

C -3.7367 0.4241 -0.1789 C 5.2257 1.1178 0.2493 H -1.8915 -3.5146 1.3421

C -5.0269 -0.0550 0.1345 C 5.4690 2.4554 0.4781 H 0.4051 -2.8243 0.7920

C -5.1916 -1.3220 0.7776 C 4.3995 3.3556 0.5559 H 0.6135 3.0255 0.2902

C -4.1118 -2.1041 1.0202 C 3.1047 2.9013 0.4207 H -1.7150 2.2571 0.1870

C -2.5778 -0.3401 0.2363 C 3.6446 -0.7533 -0.2117 H 6.0606 0.4048 0.1736

C -2.7936 -1.6328 0.7258 C 2.3189 -1.2238 -0.2889 H 6.4952 2.8181 0.5954

C -1.6934 -2.5095 0.9515 C 2.1159 -2.5336 -0.7691 H 4.5956 4.4190 0.7274

C -0.4255 -2.1171 0.6628 C 3.1727 -3.3657 -1.0750 H 2.2630 3.6069 0.4879

C -1.2131 0.1336 0.1793 C 4.4871 -2.9171 -0.9148 H 1.0918 -2.9072 -0.9059

C -0.1399 -0.7802 0.2501 C 4.7145 -1.6233 -0.4978 H 2.9847 -4.3788 -1.4456

C 0.3911 1.9502 0.2129 H -6.9423 2.4277 -1.2289 H 5.3256 -3.5854 -1.1351

C -0.9012 1.5192 0.1740 H -7.1641 0.3099 0.0577 H 5.7439 -1.2473 -0.3940

934
 
Table 3.459: Table of thermodynamic data as a function of temperature for Dibenzo[a,j]plcene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.027 531.583 531.583 ∞

100 125.954 374.982 867.915 −49.293 561.232 617.244 −322.409 

200 246.529 497.261 652.081 −30.964 545.535 679.516 −177.468 

250 316.620 559.743 627.337 −16.898 538.157 713.866 −149.151 

298.15 385.149 621.382 621.382 0.000 531.583 748.320 −131.100 

300 387.754 623.772 621.389 0.715 531.341 749.663 −130.525 

350 456.316 688.745 626.364 21.833 525.288 786.543 −117.383 

400 519.990 753.896 638.235 46.264 520.046 824.222 −107.630 

450 577.718 818.535 654.685 73.733 515.526 862.520 −100.117 

500 629.340 882.128 674.260 103.934 511.629 901.311 −94.157 

600 715.932 1004.838 719.222 171.370 505.364 979.871 −85.304 

700 784.449 1120.545 768.376 246.519 500.881 1059.340 −79.047 

800 839.449 1229.013 819.250 327.810 497.965 1139.324 −74.389 

900 884.326 1330.563 870.483 414.072 496.411 1219.584 −70.781 

1000 921.451 1425.718 921.300 504.418 496.031 1299.967 −67.902 

1100 952.495 1515.040 971.258 598.160 496.602 1380.351 −65.546 

1200 978.678 1599.072 1020.110 694.755 497.965 1460.627 −63.578 

1300 1000.918 1678.310 1067.722 793.764 499.916 1540.776 −61.908 

1400 1019.926 1753.200 1114.035 894.831 502.306 1620.762 −60.470 

1500 1036.263 1824.138 1159.031 997.661 505.044 1700.567 −59.218 

1600 1050.379 1891.479 1202.723 1102.010 507.984 1780.171 −58.115 

1700 1062.636 1955.534 1245.137 1207.675 511.043 1859.561 −57.136 

1800 1073.330 2016.582 1286.313 1314.485 514.137 1938.840 −56.263 

1900 1082.702 2074.871 1326.294 1422.297 517.231 2017.889 −55.474 

2000 1090.952 2130.620 1365.126 1530.988 520.262 2096.806 −54.762 

2100 1098.244 2184.028 1402.859 1640.455 523.145 2175.558 −54.113 

2200 1104.715 2235.271 1439.539 1750.609 525.878 2254.180 −53.520 

2300 1110.480 2284.507 1475.213 1861.375 528.455 2332.679 −52.976 

2400 1115.633 2331.879 1509.927 1972.685 530.796 2411.018 −52.473 

2500 1120.256 2377.517 1543.724 2084.484 532.915 2489.390 −52.012 

2600 1124.417 2421.537 1576.644 2196.721 534.770 2567.552 −51.582 

2700 1128.173 2464.044 1608.728 2309.353 536.367 2645.727 −51.184 

2800 1131.575 2505.136 1640.013 2422.344 537.676 2723.875 −50.813 

2900 1134.664 2544.899 1670.534 2535.658 538.664 2801.920 −50.467 

3000 1137.477 2583.414 1700.325 2649.267 539.380 2879.966 −50.144 

3100 1140.044 2620.754 1729.417 2763.145 539.738 2957.909 −49.839 

3200 1142.394 2656.987 1757.840 2877.269 539.784 3035.926 −49.555 

3300 1144.549 2692.173 1785.623 2991.618 539.497 3113.990 −49.289 

3400 1146.530 2726.372 1812.791 3106.173 538.846 3191.973 −49.038 

3500 1148.356 2759.633 1839.371 3220.918 537.837 3269.960 −48.800 

3600 1150.040 2792.007 1865.385 3335.839 536.492 3348.077 −48.578 

3700 1151.599 2823.539 1890.857 3450.922 534.779 3426.256 −48.369 

3800 1153.043 2854.269 1915.807 3566.155 532.667 3504.418 −48.171 

3900 1154.383 2884.238 1940.256 3681.527 530.203 3582.585 −47.982 

4000 1155.629 2913.480 1964.223 3797.029 527.366 3660.973 −47.806 

4100 1156.790 2942.030 1987.725 3912.650 524.119 3739.355 −47.639 

4200 1157.873 2969.919 2010.780 4028.384 520.491 3817.810 −47.480 

4300 1158.885 2997.176 2033.404 4144.223 516.468 3896.258 −47.329 

4400 1159.831 3023.830 2055.612 4260.159 512.059 3974.905 −47.187 

4500 1160.718 3049.904 2077.418 4376.187 507.280 4053.720 −47.053 

4600 1161.549 3075.425 2098.838 4492.301 502.074 4132.653 −46.927 

4700 1162.331 3100.414 2119.883 4608.495 496.456 4211.577 −46.805 

4800 1163.065 3124.893 2140.566 4724.765 490.479 4290.742 −46.692 

4900 1163.757 3148.881 2160.900 4841.107 484.061 4369.887 −46.583 

5000 1164.409 3172.399 2180.896 4957.515 477.304 4449.375 −46.481 

935
 
3.460. Tribenzo[b,g,l]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-47-2 

Point Group: C1 

Length: 16.37 Å 

Width: 11.64 Å 

Breadth: 5.912 Å 

L/B Ratio: 1.405 

Cartesian coordinates:

C -6.2981 -0.0208 1.1214 C 1.6243 3.6260 -0.1051 H -5.6894 -2.8602 -0.6882

C -6.5346 -1.2563 0.4576 C 0.6203 4.5595 -0.1969 H -4.8643 1.4873 1.6364

C -5.5191 -1.9063 -0.1766 C -0.7108 4.1333 -0.3070 H -3.2899 -2.9932 -1.2607

C -5.0546 0.5359 1.1267 C -1.0055 2.7906 -0.3006 H -2.5315 1.4138 0.9517

C -3.9681 -0.1144 0.4622 C 2.4149 1.2736 -0.0246 H -0.9280 -3.1327 -1.8313

C -4.2017 -1.3518 -0.1848 C 2.1430 -0.0907 -0.1285 H 1.3788 -2.3633 -1.4019

C -3.1266 -2.0144 -0.7926 C 4.7902 0.8493 0.2455 H 2.6701 3.9600 -0.0345

C -2.6850 0.4534 0.4378 C 3.7601 1.7260 0.1417 H 0.8523 5.6294 -0.1935

C -1.6231 -0.1678 -0.2134 C 4.5320 -0.5528 0.2781 H -1.5111 4.8740 -0.4055

C -1.8541 -1.4542 -0.7831 C 3.2125 -1.0304 0.1320 H -2.0548 2.4817 -0.4044

C -0.7368 -2.1967 -1.2945 C 3.0056 -2.4204 0.3263 H 5.8244 1.2005 0.3371

C 0.5226 -1.7608 -1.0691 C 4.0488 -3.2769 0.5744 H 3.9536 2.8086 0.1706

C -0.2775 0.3889 -0.2585 C 5.3686 -2.7940 0.6447 H 1.9856 -2.8256 0.2814

C 0.7877 -0.4898 -0.4502 C 5.6039 -1.4505 0.5063 H 3.8601 -4.3452 0.7244

C 0.0039 1.8066 -0.1798 H -7.1340 0.4735 1.6271 H 6.1925 -3.4925 0.8222

C 1.3428 2.2403 -0.1051 H -7.5465 -1.6744 0.4678 H 6.6222 -1.0518 0.5809

936
 
Table 3.460: Table of thermodynamic data as a function of temperature for Tribenzo[b,g,l]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.127 550.257 550.257 ∞

100 126.012 375.266 869.234 −49.397 579.802 635.786 −332.094 

200 247.065 497.744 652.925 −31.036 564.137 698.022 −182.301 

250 317.373 560.369 628.123 −16.938 556.791 732.343 −153.012 

298.15 386.040 622.153 622.153 0.000 550.257 766.764 −134.331 

300 388.648 624.549 622.161 0.717 550.017 768.106 −133.736 

350 457.262 689.665 627.147 21.881 544.010 804.943 −120.129 

400 520.927 754.942 639.043 46.360 538.816 842.572 −110.026 

450 578.611 819.690 655.526 73.874 534.341 880.816 −102.240 

500 630.176 883.374 675.137 104.118 530.488 919.547 −96.062 

600 716.652 1006.226 720.173 171.632 524.300 997.974 −86.880 

700 785.073 1122.036 769.397 246.848 519.884 1077.299 −80.387 

800 840.001 1230.583 820.335 328.198 517.027 1157.131 −75.551 

900 884.821 1332.194 871.625 414.512 515.525 1237.230 −71.806 

1000 921.899 1427.398 922.493 504.905 515.192 1317.448 −68.815 

1100 952.904 1516.761 972.498 598.690 515.806 1397.661 −66.368 

1200 979.052 1600.828 1021.391 695.324 517.208 1477.763 −64.324 

1300 1001.262 1680.094 1069.041 794.369 519.194 1557.735 −62.589 

1400 1020.242 1755.008 1115.388 895.469 521.618 1637.542 −61.096 

1500 1036.554 1825.968 1160.415 998.329 524.386 1717.165 −59.796 

1600 1050.648 1893.326 1204.135 1102.706 527.354 1796.585 −58.651 

1700 1062.884 1957.397 1246.576 1208.396 530.439 1875.789 −57.635 

1800 1073.560 2018.459 1287.775 1315.231 533.557 1954.882 −56.728 

1900 1082.915 2076.760 1327.778 1423.064 536.673 2033.742 −55.910 

2000 1091.150 2132.520 1366.632 1531.776 539.725 2112.469 −55.171 

2100 1098.428 2185.937 1404.383 1641.263 542.627 2191.031 −54.498 

2200 1104.887 2237.188 1441.081 1751.435 545.378 2269.461 −53.883 

2300 1110.640 2286.431 1476.772 1862.216 547.971 2347.768 −53.318 

2400 1115.782 2333.810 1511.501 1973.542 550.327 2425.915 −52.798 

2500 1120.396 2379.454 1545.312 2085.355 552.460 2504.093 −52.319 

2600 1124.548 2423.479 1578.246 2197.606 554.329 2582.062 −51.873 

2700 1128.297 2465.991 1610.343 2310.251 555.939 2660.043 −51.461 

2800 1131.691 2507.087 1641.639 2423.254 557.260 2737.995 −51.077 

2900 1134.773 2546.854 1672.172 2536.579 558.259 2815.845 −50.718 

3000 1137.580 2585.373 1701.973 2650.199 558.986 2893.695 −50.383 

3100 1140.141 2622.716 1731.075 2764.087 559.354 2971.442 −50.067 

3200 1142.486 2658.952 1759.508 2878.220 559.409 3049.263 −49.773 

3300 1144.636 2694.141 1787.300 2992.578 559.131 3127.130 −49.497 

3400 1146.613 2728.342 1814.477 3107.141 558.489 3204.916 −49.237 

3500 1148.434 2761.606 1841.065 3221.895 557.487 3282.706 −48.991 

3600 1150.115 2793.982 1867.087 3336.824 556.151 3360.625 −48.760 

3700 1151.670 2825.516 1892.566 3451.914 554.445 3438.607 −48.543 

3800 1153.110 2856.248 1917.523 3567.154 552.340 3516.571 −48.338 

3900 1154.447 2886.218 1941.979 3682.532 549.882 3594.540 −48.142 

4000 1155.691 2915.462 1965.952 3798.040 547.051 3672.731 −47.960 

4100 1156.849 2944.014 1989.461 3913.668 543.810 3750.913 −47.786 

4200 1157.929 2971.904 2012.521 4029.407 540.188 3829.171 −47.622 

4300 1158.938 2999.163 2035.151 4145.251 536.170 3907.420 −47.465 

4400 1159.882 3025.817 2057.364 4261.193 531.767 3985.868 −47.317 

4500 1160.767 3051.893 2079.176 4377.226 526.993 4064.484 −47.178 

4600 1161.597 3077.414 2100.600 4493.344 521.791 4143.218 −47.047 

4700 1162.376 3102.404 2121.650 4609.543 516.179 4221.944 −46.921 

4800 1163.109 3126.884 2142.339 4725.818 510.206 4300.910 −46.802 

4900 1163.799 3150.874 2162.677 4842.164 503.792 4379.855 −46.689 

5000 1164.449 3174.392 2182.677 4958.576 497.040 4459.143 −46.583 

937
 
3.461. Benzo[a]naphtho[2,1-l]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-87-0 

Point Group: C1 

Length: 16.81 Å 

Width: 11.18 Å 

Breadth: 5.110 Å 

L/B Ratio: 1.504 

Cartesian coordinates:

C -6.4128 2.3959 0.3357 C 1.8023 -0.8775 -0.0143 H -3.0022 2.5083 0.4545

C -6.5864 1.0434 0.1144 C 1.5640 -2.2869 -0.1244 H -4.9943 4.0006 0.6345

C -4.0213 2.1030 0.3593 C 2.6702 -3.2062 -0.0414 H -6.6754 -1.6003 -0.3110

C -5.1245 2.9278 0.4588 C 3.9134 -2.7520 0.2164 H -4.7277 -3.1233 -0.4937

C -4.1770 0.7241 0.1341 C 3.1810 -0.3999 0.0408 H -2.3213 -3.4840 -0.4659

C -5.4720 0.1928 0.0113 C 4.1833 -1.3394 0.2856 H -1.5745 1.4017 0.3104

C -5.6507 -1.2220 -0.2196 C 5.5157 -0.9351 0.5913 H 0.1125 -3.8644 -0.3427

C -4.5915 -2.0496 -0.3189 C 5.8527 0.3812 0.5991 H 0.8287 1.0296 0.2902

C -3.0230 -0.1570 0.0272 C 3.5801 0.9766 -0.1374 H 2.4666 -4.2774 -0.1534

C -3.2383 -1.5537 -0.1988 C 4.8987 1.3603 0.1945 H 4.7524 -3.4454 0.3477

C -2.1624 -2.4117 -0.2973 C 5.3037 2.7143 0.0812 H 6.2567 -1.7052 0.8360

C -1.7350 0.3252 0.1370 C 4.4448 3.6589 -0.4159 H 6.8616 0.7060 0.8782

C -0.6200 -0.5406 0.0276 C 3.1580 3.2727 -0.8378 H 6.3197 2.9899 0.3869

C -0.8382 -1.9246 -0.1805 C 2.7421 1.9728 -0.7031 H 4.7519 4.7058 -0.5048

C 0.2770 -2.7848 -0.2346 H -7.2823 3.0565 0.4158 H 2.4932 4.0210 -1.2822

C 0.6998 -0.0482 0.1134 H -7.5943 0.6238 0.0177 H 1.7404 1.6974 -1.0604

938
 
Table 3.461: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[2,1­

l]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.998 519.703 519.703 ∞

100 125.174 375.396 868.434 −49.304 549.342 605.312 −316.176 

200 246.646 497.338 652.427 −31.018 533.602 667.568 −174.347 

250 317.217 559.902 627.636 −16.933 526.242 701.911 −146.653 

298.15 385.966 621.668 621.668 0.000 519.703 736.355 −129.004 

300 388.575 624.063 621.675 0.716 519.463 737.697 −128.442 

350 457.161 689.166 626.660 21.877 513.452 774.559 −115.594 

400 520.757 754.426 638.554 46.349 508.251 812.214 −106.062 

450 578.373 819.149 655.032 73.853 503.766 850.484 −98.720 

500 629.890 882.806 674.638 104.084 499.899 889.243 −92.897 

600 716.339 1005.601 719.657 171.567 493.681 967.730 −84.247 

700 784.797 1121.366 768.862 246.753 489.235 1047.120 −78.135 

800 839.791 1229.880 819.781 328.079 486.354 1127.020 −73.585 

900 884.681 1331.471 871.054 414.375 484.835 1207.191 −70.062 

1000 921.822 1426.663 921.906 504.757 484.491 1287.481 −67.250 

1100 952.878 1516.022 971.897 598.537 485.100 1367.769 −64.949 

1200 979.065 1600.087 1020.778 695.171 486.501 1447.944 −63.026 

1300 1001.303 1679.356 1068.419 794.219 488.490 1527.991 −61.394 

1400 1020.304 1754.274 1114.757 895.324 490.919 1607.871 −59.989 

1500 1036.630 1825.239 1159.778 998.191 493.694 1687.567 −58.765 

1600 1050.733 1892.602 1203.493 1102.576 496.670 1767.060 −57.687 

1700 1062.975 1956.679 1245.928 1208.275 499.764 1846.336 −56.730 

1800 1073.653 2017.746 1287.124 1315.119 502.891 1925.500 −55.875 

1900 1083.009 2076.051 1327.124 1422.962 506.016 2004.432 −55.105 

2000 1091.243 2131.816 1365.975 1531.683 509.078 2083.229 −54.407 

2100 1098.519 2185.238 1403.724 1641.179 511.989 2161.861 −53.772 

2200 1104.976 2236.493 1440.420 1751.360 514.749 2240.361 −53.192 

2300 1110.726 2285.740 1476.110 1862.150 517.351 2318.738 −52.659 

2400 1115.866 2333.123 1510.838 1973.484 519.716 2396.953 −52.167 

2500 1120.476 2378.770 1544.648 2085.306 521.857 2475.200 −51.715 

2600 1124.625 2422.798 1577.581 2197.564 523.734 2553.237 −51.294 

2700 1128.370 2465.313 1609.677 2310.217 525.351 2631.286 −50.904 

2800 1131.762 2506.412 1640.973 2423.227 526.679 2709.305 −50.542 

2900 1134.841 2546.181 1671.506 2536.559 527.686 2787.223 −50.202 

3000 1137.645 2584.702 1701.307 2650.186 528.419 2865.140 −49.885 

3100 1140.204 2622.048 1730.409 2764.080 528.793 2942.954 −49.587 

3200 1142.545 2658.285 1758.842 2878.219 528.855 3020.842 −49.309 

3300 1144.693 2693.476 1786.633 2992.583 528.582 3098.776 −49.049 

3400 1146.667 2727.679 1813.810 3107.152 527.945 3176.628 −48.802 

3500 1148.486 2760.944 1840.398 3221.911 526.949 3254.484 −48.570 

3600 1150.165 2793.322 1866.421 3336.845 525.618 3332.470 −48.352 

3700 1151.718 2824.857 1891.900 3451.940 523.917 3410.517 −48.147 

3800 1153.156 2855.590 1916.858 3567.184 521.817 3488.547 −47.952 

3900 1154.492 2885.562 1941.314 3682.567 519.363 3566.582 −47.768 

4000 1155.733 2914.807 1965.287 3798.079 516.537 3644.838 −47.596 

4100 1156.890 2943.359 1988.795 3913.711 513.300 3723.087 −47.432 

4200 1157.968 2971.250 2011.856 4029.455 509.682 3801.409 −47.276 

4300 1158.976 2998.510 2034.486 4145.303 505.668 3879.723 −47.128 

4400 1159.919 3025.165 2056.700 4261.248 501.268 3958.237 −46.989 

4500 1160.802 3051.242 2078.512 4377.284 496.498 4036.918 −46.858 

4600 1161.630 3076.764 2099.937 4493.406 491.300 4115.717 −46.734 

4700 1162.408 3101.755 2120.987 4609.609 485.690 4194.508 −46.616 

4800 1163.140 3126.235 2141.676 4725.887 479.721 4273.539 −46.505 

4900 1163.829 3150.226 2162.014 4842.235 473.310 4352.549 −46.398 

5000 1164.479 3173.745 2182.014 4958.651 466.560 4431.902 −46.299 

939
 
3.462. Naphtho[2,3-a]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-58-5 

Point Group: C1 

Length: 17.15 Å 

Width: 11.34 Å 

Breadth: 4.988 Å 

L/B Ratio: 1.513 

Cartesian coordinates:

C -4.9373 3.5001 -0.5385 C 0.1771 -0.7611 0.1310 H -7.0243 0.9520 0.3871

C -6.1329 2.8181 -0.1829 C 1.3129 -1.5537 -0.1279 H -2.8212 3.3562 -0.8520

C -6.1083 1.4885 0.1155 C 1.6411 1.1437 0.5470 H -5.7495 -1.1568 0.5507

C -3.7470 2.8372 -0.5789 C 0.3967 0.5950 0.5221 H -1.5598 1.3070 -0.5527

C -3.6845 1.4450 -0.2612 C 2.7861 0.3846 0.1744 H -4.5590 -3.2349 0.6339

C -4.8773 0.7647 0.0770 C 2.6252 -0.9632 -0.1522 H -2.4669 -4.5223 0.2600

C -4.8210 -0.6128 0.3361 C 3.7787 -1.7364 -0.5037 H -0.1691 -4.6281 -0.2743

C -2.4647 0.7484 -0.2722 C 5.0170 -1.1810 -0.5358 H 2.0547 -3.5566 -0.5470

C -2.3860 -0.6016 0.0524 C 4.0962 0.9843 0.1486 H 1.7947 2.1885 0.8590

C -3.6112 -1.2950 0.2949 C 5.2065 0.1992 -0.2101 H -0.4609 1.2072 0.8334

C -3.6099 -2.7292 0.4221 C 6.4949 0.7824 -0.2429 H 3.6348 -2.7993 -0.7498

C -2.4706 -3.4262 0.2333 C 6.6637 2.1081 0.0748 H 5.8941 -1.7782 -0.8102

C -1.1346 -1.3524 0.0730 C 5.5549 2.8963 0.4372 H 7.3531 0.1618 -0.5247

C -1.2180 -2.7479 0.0294 C 4.2970 2.3466 0.4741 H 7.6597 2.5620 0.0497

C -0.0602 -3.5402 -0.1938 H -4.9910 4.5670 -0.7786 H 5.7052 3.9511 0.6896

C 1.1616 -2.9536 -0.3240 H -7.0722 3.3802 -0.1558 H 3.4213 2.9500 0.7583

940
 
Table 3.462: Table of thermodynamic data as a function of temperature for Naphtho[2,3-a]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.950 513.671 513.671 ∞

100 125.207 375.939 868.381 −49.244 543.369 599.285 −313.028 

200 246.322 497.820 652.666 −30.969 527.618 661.487 −172.759 

250 316.708 560.291 627.914 −16.906 520.237 695.809 −145.378 

298.15 385.343 621.956 621.956 0.000 513.671 730.236 −127.932 

300 387.949 624.348 621.964 0.715 513.429 731.579 −127.377 

350 456.479 689.349 626.941 21.843 507.386 768.429 −114.679 

400 520.062 754.517 638.817 46.280 502.150 806.077 −105.261 

450 577.691 819.159 655.271 73.749 497.631 844.344 −98.007 

500 629.232 882.745 674.850 103.947 493.730 883.105 −92.255 

600 715.738 1005.425 719.814 171.367 487.449 961.604 −83.713 

700 784.247 1121.101 768.964 246.496 482.946 1041.016 −77.680 

800 839.281 1229.544 819.834 327.769 480.012 1120.946 −73.189 

900 884.205 1331.077 871.059 414.016 478.443 1201.154 −69.712 

1000 921.375 1426.221 921.869 504.352 478.053 1281.486 −66.937 

1100 952.459 1515.538 971.821 598.089 478.619 1361.819 −64.666 

1200 978.674 1599.569 1020.667 694.682 479.980 1442.045 −62.769 

1300 1000.938 1678.807 1068.275 793.692 481.931 1522.145 −61.159 

1400 1019.963 1753.699 1114.584 894.761 484.325 1602.082 −59.773 

1500 1036.313 1824.641 1159.577 997.595 487.067 1681.836 −58.566 

1600 1050.437 1891.985 1203.266 1101.950 490.012 1761.390 −57.502 

1700 1062.699 1956.044 1245.678 1207.621 493.077 1840.729 −56.558 

1800 1073.396 2017.095 1286.852 1314.438 496.178 1919.957 −55.715 

1900 1082.770 2075.388 1326.832 1422.256 499.278 1998.955 −54.954 

2000 1091.020 2131.141 1365.664 1530.954 502.316 2077.819 −54.266 

2100 1098.312 2184.552 1403.395 1640.428 505.206 2156.519 −53.639 

2200 1104.781 2235.797 1440.075 1750.589 507.946 2235.088 −53.067 

2300 1110.544 2285.037 1475.749 1861.361 510.529 2313.535 −52.541 

2400 1115.696 2332.412 1510.463 1972.678 512.877 2391.821 −52.056 

2500 1120.316 2378.052 1544.259 2084.482 515.001 2470.139 −51.610 

2600 1124.475 2422.074 1577.180 2196.726 516.863 2548.248 −51.194 

2700 1128.229 2464.584 1609.264 2309.364 518.465 2626.369 −50.809 

2800 1131.629 2505.677 1640.549 2422.360 519.780 2704.462 −50.451 

2900 1134.716 2545.442 1671.070 2535.679 520.773 2782.454 −50.116 

3000 1137.526 2583.959 1700.861 2649.294 521.495 2860.445 −49.804 

3100 1140.092 2621.301 1729.953 2763.176 521.857 2938.333 −49.510 

3200 1142.439 2657.535 1758.377 2877.305 521.908 3016.296 −49.235 

3300 1144.593 2692.723 1786.160 2991.658 521.625 3094.305 −48.978 

3400 1146.572 2726.922 1813.329 3106.217 520.979 3172.233 −48.734 

3500 1148.396 2760.185 1839.909 3220.967 519.973 3250.165 −48.505 

3600 1150.079 2792.560 1865.924 3335.892 518.633 3328.226 −48.290 

3700 1151.636 2824.093 1891.396 3450.979 516.924 3406.350 −48.088 

3800 1153.078 2854.824 1916.347 3566.215 514.815 3484.457 −47.896 

3900 1154.417 2884.794 1940.796 3681.591 512.354 3562.569 −47.714 

4000 1155.662 2914.037 1964.763 3797.095 509.521 3640.901 −47.544 

4100 1156.822 2942.588 1988.266 3912.720 506.276 3719.227 −47.383 

4200 1157.903 2970.477 2011.321 4028.457 502.652 3797.627 −47.229 

4300 1158.914 2997.735 2033.945 4144.299 498.632 3876.018 −47.083 

4400 1159.859 3024.389 2056.153 4260.238 494.226 3954.610 −46.946 

4500 1160.744 3050.464 2077.960 4376.268 489.449 4033.368 −46.817 

4600 1161.575 3075.986 2099.380 4492.385 484.246 4112.245 −46.695 

4700 1162.355 3100.975 2120.426 4608.582 478.631 4191.113 −46.578 

4800 1163.089 3125.454 2141.110 4724.854 472.656 4270.222 −46.469 

4900 1163.780 3149.444 2161.444 4841.198 466.240 4349.311 −46.363 

5000 1164.431 3172.962 2181.440 4957.609 459.486 4428.742 −46.266 

941
 
3.463. Naphtho[2,3-a]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-73-4 

Point Group: C2v 

Length: 16.79 Å 

Width: 11.57 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.451 

Cartesian coordinates:

C 5.0359 -3.5946 0.0000 C -1.2175 1.2418 0.0000 H 7.1436 -0.9014 0.0000

C 6.2440 -2.8488 0.0000 C -1.2162 2.6545 0.0000 H 2.8919 -3.5255 0.0000

C 6.2159 -1.4848 0.0000 C -2.4708 3.3709 0.0000 H 5.8516 1.1904 0.0000

C 3.8292 -2.9579 0.0000 C -3.6479 2.7139 0.0000 H 1.5914 -1.4257 0.0000

C 3.7664 -1.5325 0.0000 C -2.4847 0.5256 0.0000 H 4.5917 3.2691 0.0000

C 4.9699 -0.7893 0.0000 C -3.6999 1.2690 0.0000 H 2.4244 4.4719 0.0000

C 4.9155 0.6180 0.0000 C -4.9170 0.6071 0.0000 H -0.0050 4.4440 0.0000

C 2.5332 -0.8534 0.0000 C -2.5313 -0.8589 0.0000 H 0.0004 -0.5484 0.0000

C 2.4834 0.5311 0.0000 C -3.7629 -1.5408 0.0000 H -2.4344 4.4665 0.0000

C 3.6970 1.2772 0.0000 C -4.9681 -0.8004 0.0000 H -4.5991 3.2589 0.0000

C 3.6417 2.7219 0.0000 C -6.2125 -1.4988 0.0000 H -5.8543 1.1773 0.0000

C 2.4632 3.3763 0.0000 C -6.2375 -2.8629 0.0000 H -1.5881 -1.4290 0.0000

C 1.2146 1.2444 0.0000 C -5.0276 -3.6058 0.0000 H -7.1416 -0.9175 0.0000

C 1.2102 2.6571 0.0000 C -3.8224 -2.9664 0.0000 H -7.1894 -3.4038 0.0000

C -0.0038 3.3467 0.0000 H 5.0902 -4.6881 0.0000 H -5.0794 -4.6995 0.0000

C -0.0007 0.5587 0.0000 H 7.1972 -3.3876 0.0000 H -2.8838 -3.5318 0.0000

942
 
Table 3.463: Table of thermodynamic data as a function of temperature for Naphtho[2,3­

a]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.049 492.622 492.622 ∞

100 125.501 371.723 864.871 −49.315 522.249 578.587 −302.217 

200 246.734 493.890 648.880 −30.998 506.540 641.195 −167.460 

250 317.005 556.442 624.108 −16.917 499.177 675.712 −141.179 

298.15 385.485 618.147 618.147 0.000 492.622 710.323 −124.443 

300 388.084 620.539 618.154 0.716 492.380 711.672 −123.911 

350 456.436 685.548 623.132 21.846 486.339 748.712 −111.737 

400 519.860 750.699 635.008 46.276 481.097 786.551 −102.711 

450 577.369 815.310 651.460 73.732 476.564 825.010 −95.763 

500 628.834 878.857 671.033 103.912 472.646 863.964 −90.256 

600 715.299 1001.460 715.979 171.289 466.322 942.855 −82.081 

700 783.860 1117.071 765.106 246.376 461.777 1022.667 −76.311 

800 838.983 1225.468 815.951 327.614 458.808 1103.003 −72.017 

900 884.000 1326.972 867.153 413.837 457.214 1183.620 −68.694 

1000 921.253 1422.098 917.942 504.156 456.808 1264.364 −66.042 

1100 952.404 1511.407 967.876 597.884 457.365 1345.110 −63.873 

1200 978.670 1595.435 1016.706 694.474 458.723 1425.749 −62.060 

1300 1000.973 1674.675 1064.301 793.486 460.676 1506.262 −60.521 

1400 1020.025 1749.570 1110.598 894.561 463.075 1586.612 −59.196 

1500 1036.394 1820.517 1155.582 997.402 465.824 1666.779 −58.041 

1600 1050.531 1887.867 1199.263 1101.765 468.778 1746.745 −57.024 

1700 1062.801 1951.932 1241.669 1207.446 471.853 1826.495 −56.120 

1800 1073.502 2012.989 1282.838 1314.273 474.964 1906.134 −55.313 

1900 1082.878 2071.287 1322.812 1422.102 478.075 1985.542 −54.585 

2000 1091.128 2127.046 1361.640 1530.811 481.124 2064.816 −53.926 

2100 1098.418 2180.462 1399.369 1640.296 484.025 2143.925 −53.326 

2200 1104.885 2231.713 1436.046 1750.468 486.775 2222.904 −52.777 

2300 1110.645 2280.956 1471.717 1861.250 489.368 2301.758 −52.273 

2400 1115.793 2328.336 1506.429 1972.576 491.726 2380.452 −51.808 

2500 1120.411 2373.980 1540.224 2084.391 493.860 2459.178 −51.381 

2600 1124.566 2418.006 1573.143 2196.643 495.731 2537.694 −50.982 

2700 1128.317 2460.519 1605.226 2309.290 497.342 2616.222 −50.613 

2800 1131.713 2501.615 1636.510 2422.295 498.665 2694.721 −50.270 

2900 1134.796 2541.383 1667.031 2535.622 499.667 2773.119 −49.948 

3000 1137.603 2579.903 1696.821 2649.245 500.396 2851.515 −49.648 

3100 1140.166 2617.247 1725.913 2763.135 500.767 2929.809 −49.366 

3200 1142.510 2653.483 1754.336 2877.270 500.824 3008.177 −49.102 

3300 1144.661 2688.674 1782.119 2991.631 500.548 3086.592 −48.856 

3400 1146.637 2722.875 1809.288 3106.197 499.909 3164.924 −48.622 

3500 1148.458 2756.140 1835.867 3220.953 498.910 3243.261 −48.402 

3600 1150.139 2788.517 1861.882 3335.884 497.575 3321.727 −48.196 

3700 1151.693 2820.051 1887.354 3450.976 495.872 3400.255 −48.002 

3800 1153.133 2850.784 1912.305 3566.218 493.769 3478.766 −47.818 

3900 1154.470 2880.754 1936.754 3681.599 491.313 3557.281 −47.643 

4000 1155.713 2909.999 1960.722 3797.109 488.485 3636.018 −47.481 

4100 1156.870 2938.551 1984.224 3912.739 485.246 3714.747 −47.325 

4200 1157.950 2966.442 2007.280 4028.481 481.627 3793.551 −47.179 

4300 1158.959 2993.701 2029.904 4144.327 477.611 3872.346 −47.039 

4400 1159.902 3020.356 2052.112 4260.270 473.209 3951.341 −46.907 

4500 1160.786 3046.432 2073.920 4376.305 468.437 4030.503 −46.784 

4600 1161.615 3071.954 2095.340 4492.426 463.238 4109.782 −46.667 

4700 1162.394 3096.944 2116.385 4608.627 457.626 4189.054 −46.555 

4800 1163.127 3121.424 2137.070 4724.903 451.656 4268.566 −46.451 

4900 1163.816 3145.414 2157.404 4841.250 445.243 4348.057 −46.350 

5000 1164.466 3168.933 2177.400 4957.665 438.493 4427.892 −46.257 

943
 
3.464. Phenanthro[3,4-b]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-84-7 

Point Group: C1 

Length: 16.81 Å 

Width: 11.17 Å 

Breadth: 5.060 Å 

L/B Ratio: 1.505 

Cartesian coordinates:

C 6.7375 -1.6318 -0.2227 C -1.6993 0.9971 0.0408 H 5.7476 1.6067 0.2447

C 6.8270 -0.2410 -0.0113 C -1.5812 2.4114 0.1423 H 5.4310 -3.3146 -0.5029

C 5.6895 0.5200 0.0798 C -2.7517 3.2383 0.0506 H 0.9160 -1.8117 -0.3650

C 5.5103 -2.2340 -0.3384 C -3.9555 2.6813 -0.2077 H 2.9949 -3.1658 -0.5286

C 4.3241 -1.4647 -0.2469 C -3.0261 0.4023 -0.0259 H 4.2550 2.5784 0.3645

C 4.4087 -0.0755 -0.0363 C -4.1050 1.2547 -0.2740 H 2.1801 3.9461 0.5126

C 1.9072 -1.3404 -0.2765 C -5.3974 0.7377 -0.5898 H -0.2571 4.1030 0.3701

C 3.0428 -2.0831 -0.3652 C -5.6196 -0.6013 -0.6066 H -0.5557 -0.8287 -0.2448

C 1.9624 0.0708 -0.0660 C -3.3088 -1.0055 0.1451 H -2.6369 4.3232 0.1559

C 3.2003 0.6998 0.0546 C -4.5868 -1.4983 -0.1999 H -4.8471 3.3042 -0.3459

C 3.2594 2.1180 0.2697 C -4.8767 -2.8813 -0.0955 H -6.2001 1.4431 -0.8352

C 2.1320 2.8631 0.3508 C -3.9454 -3.7525 0.4073 H -6.5950 -1.0107 -0.8932

C 0.7461 0.8511 0.0274 C -2.7013 -3.2603 0.8434 H -5.8631 -3.2411 -0.4107

C 0.8401 2.2496 0.2240 C -2.3957 -1.9285 0.7164 H -4.1643 -4.8218 0.4897

C -0.3274 3.0131 0.2628 H 7.6559 -2.2235 -0.2931 H -1.9798 -3.9504 1.2935

C -0.5172 0.2604 -0.0671 H 7.8137 0.2248 0.0791 H -1.4245 -1.5724 1.0866

944
 
Table 3.464: Table of thermodynamic data as a function of temperature for Phenanthro[3,4­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.058 508.125 508.125 ∞

100 125.641 377.370 870.240 −49.287 537.780 593.553 −310.034 

200 246.503 499.436 654.370 −30.987 522.054 655.600 −171.222 

250 316.882 561.946 629.604 −16.915 514.682 689.840 −144.131 

298.15 385.532 623.643 623.643 0.000 508.125 724.187 −126.872 

300 388.138 626.036 623.651 0.716 507.883 725.526 −126.323 

350 456.693 691.068 628.630 21.853 501.850 762.291 −113.763 

400 520.297 756.266 640.512 46.302 496.625 799.852 −104.448 

450 577.941 820.937 656.974 73.783 492.118 838.032 −97.274 

500 629.487 884.549 676.561 103.994 488.231 876.702 −91.587 

600 715.986 1007.276 721.545 171.439 481.974 955.019 −83.140 

700 784.473 1122.989 770.715 246.591 477.495 1034.244 −77.175 

800 839.481 1231.460 821.603 327.885 474.582 1113.984 −72.734 

900 884.380 1333.015 872.847 414.152 473.032 1193.999 −69.296 

1000 921.527 1428.176 923.673 504.504 472.658 1274.136 −66.553 

1100 952.591 1517.507 973.639 598.255 473.238 1354.273 −64.308 

1200 978.789 1601.548 1022.498 694.860 474.612 1434.302 −62.432 

1300 1001.038 1680.795 1070.118 793.881 476.574 1514.203 −60.840 

1400 1020.052 1755.694 1116.437 894.960 478.977 1593.941 −59.469 

1500 1036.391 1826.642 1161.440 997.802 481.727 1673.496 −58.275 

1600 1050.506 1893.990 1205.138 1102.164 484.680 1752.849 −57.223 

1700 1062.762 1958.053 1247.558 1207.842 487.751 1831.987 −56.289 

1800 1073.452 2019.108 1288.739 1314.664 490.858 1911.014 −55.455 

1900 1082.820 2077.403 1328.725 1422.488 493.964 1989.810 −54.703 

2000 1091.066 2133.159 1367.563 1531.191 497.007 2068.473 −54.022 

2100 1098.353 2186.572 1405.301 1640.669 499.901 2146.971 −53.402 

2200 1104.819 2237.820 1441.986 1750.834 502.645 2225.338 −52.835 

2300 1110.579 2287.060 1477.665 1861.610 505.231 2303.582 −52.315 

2400 1115.727 2334.437 1512.383 1972.930 507.582 2381.666 −51.835 

2500 1120.346 2380.079 1546.183 2084.738 509.710 2459.781 −51.393 

2600 1124.502 2424.102 1579.108 2196.984 511.574 2537.687 −50.982 

2700 1128.255 2466.612 1611.196 2309.625 513.179 2615.606 −50.601 

2800 1131.652 2507.707 1642.484 2422.623 514.496 2693.496 −50.247 

2900 1134.738 2547.473 1673.009 2535.945 515.492 2771.285 −49.915 

3000 1137.547 2585.990 1702.803 2649.561 516.216 2849.073 −49.606 

3100 1140.111 2623.332 1731.898 2763.446 516.580 2926.758 −49.315 

3200 1142.457 2659.567 1760.325 2877.576 516.633 3004.517 −49.043 

3300 1144.610 2694.756 1788.110 2991.931 516.351 3082.323 −48.788 

3400 1146.588 2728.956 1815.281 3106.492 515.707 3160.048 −48.547 

3500 1148.411 2762.219 1841.864 3221.243 514.703 3237.777 −48.320 

3600 1150.093 2794.595 1867.881 3336.170 513.364 3315.634 −48.108 

3700 1151.649 2826.127 1893.355 3451.258 511.656 3393.555 −47.907 

3800 1153.091 2856.859 1918.308 3566.496 509.549 3471.458 −47.718 

3900 1154.429 2886.829 1942.759 3681.872 507.089 3549.366 −47.537 

4000 1155.674 2916.072 1966.728 3797.378 504.257 3627.495 −47.369 

4100 1156.833 2944.623 1990.232 3913.004 501.014 3705.617 −47.209 

4200 1157.914 2972.513 2013.289 4028.742 497.391 3783.814 −47.058 

4300 1158.924 2999.772 2035.915 4144.585 493.371 3862.001 −46.913 

4400 1159.868 3026.426 2058.125 4260.525 488.966 3940.389 −46.777 

4500 1160.754 3052.501 2079.933 4376.556 484.191 4018.944 −46.650 

4600 1161.584 3078.023 2101.354 4492.674 478.988 4097.617 −46.529 

4700 1162.364 3103.012 2122.401 4608.871 473.374 4176.282 −46.413 

4800 1163.097 3127.492 2143.087 4725.145 467.401 4255.187 −46.305 

4900 1163.788 3151.481 2163.422 4841.490 460.985 4334.072 −46.201 

5000 1164.439 3174.999 2183.419 4957.901 454.232 4413.300 −46.104 

945
 
3.465. Benzo[g]naphtho[2,1-b]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-57-4 

Point Group: C1 

Length: 16.44 Å 

Width: 10.86 Å 

Breadth: 5.544 Å 

L/B Ratio: 1.514 

Cartesian coordinates:

C 5.9250 -2.0205 0.6967 C -1.2139 0.3440 -0.2520 H 2.5175 -2.1603 0.5170

C 6.1106 -0.6770 0.4448 C -2.2419 1.2736 -0.1250 H 4.4932 -3.6264 0.9246

C 3.5385 -1.7486 0.4995 C -1.5703 -1.0603 -0.4046 H 6.2230 1.9506 -0.0701

C 4.6316 -2.5590 0.7238 C -2.8784 -1.4865 -0.1000 H 4.2850 3.4521 -0.4624

C 3.7055 -0.3743 0.2429 C -3.2133 -2.8520 -0.2001 H 1.8677 3.7946 -0.5642

C 5.0042 0.1627 0.2148 C -2.3011 -3.7753 -0.6601 H 1.1251 -1.0699 0.2098

C 5.1964 1.5671 -0.0492 C -1.0298 -3.3453 -1.0559 H -0.5068 4.1949 -0.6017

C 4.1428 2.3837 -0.2631 C -0.6783 -2.0182 -0.9312 H -2.8178 3.3733 -0.2368

C 2.5664 0.4959 0.0049 C -3.8970 -0.5177 0.2513 H -4.2281 -3.1688 0.0857

C 2.7935 1.8752 -0.2346 C -3.5997 0.8509 0.1631 H -2.5687 -4.8341 -0.7343

C 1.7053 2.7198 -0.4129 C -4.6246 1.7874 0.4132 H -0.3168 -4.0663 -1.4692

C 1.2647 0.0067 0.0052 C -5.8902 1.3756 0.7695 H 0.3228 -1.7061 -1.2599

C 0.1528 0.8301 -0.2331 C -6.1758 0.0090 0.8875 H -4.4003 2.8610 0.3257

C 0.3949 2.2202 -0.3832 C -5.1939 -0.9218 0.6279 H -6.6758 2.1127 0.9650

C -0.7076 3.1290 -0.4451 H 6.7862 -2.6721 0.8765 H -7.1800 -0.3131 1.1811

C -1.9699 2.6722 -0.2630 H 7.1207 -0.2521 0.4221 H -5.4118 -1.9979 0.7031

946
 
Table 3.465: Table of thermodynamic data as a function of temperature for Benzo[g]naphtho[2,1­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.138 512.405 512.405 ∞

100 126.421 375.493 869.081 −49.359 541.988 597.949 −312.330 

200 246.843 498.029 652.996 −30.993 526.328 660.156 −172.411 

250 316.922 560.580 628.229 −16.912 518.965 694.465 −145.097 

298.15 385.423 622.269 622.269 0.000 512.405 728.877 −127.694 

300 388.026 624.661 622.277 0.715 512.164 730.219 −127.140 

350 456.535 689.672 627.254 21.846 506.123 767.053 −114.474 

400 520.148 754.849 639.132 46.287 500.891 804.685 −105.079 

450 577.819 819.503 655.589 73.761 496.376 842.935 −97.843 

500 629.395 883.104 675.171 103.967 492.484 881.678 −92.106 

600 715.934 1005.819 720.144 171.405 486.221 960.139 −83.586 

700 784.435 1121.524 769.306 246.553 481.737 1039.511 −77.568 

800 839.440 1229.991 820.187 327.843 478.820 1119.397 −73.088 

900 884.330 1331.541 871.424 414.105 477.266 1199.559 −69.619 

1000 921.468 1426.696 922.245 504.451 476.886 1279.845 −66.851 

1100 952.524 1516.021 972.206 598.196 477.460 1360.130 −64.586 

1200 978.716 1600.056 1021.060 694.794 478.826 1440.308 −62.694 

1300 1000.963 1679.297 1068.675 793.808 480.781 1520.359 −61.088 

1400 1019.975 1754.190 1114.991 894.879 483.176 1600.246 −59.705 

1500 1036.315 1825.132 1159.990 997.714 485.919 1679.952 −58.500 

1600 1050.432 1892.476 1203.683 1102.068 488.864 1759.456 −57.439 

1700 1062.689 1956.534 1246.100 1207.738 491.928 1838.746 −56.497 

1800 1073.382 2017.585 1287.278 1314.554 495.028 1917.925 −55.656 

1900 1082.753 2075.877 1327.261 1422.371 498.127 1996.874 −54.897 

2000 1091.001 2131.629 1366.095 1531.067 501.163 2075.689 −54.210 

2100 1098.292 2185.039 1403.830 1640.539 504.051 2154.340 −53.585 

2200 1104.761 2236.284 1440.512 1750.698 506.789 2232.861 −53.014 

2300 1110.523 2285.522 1476.188 1861.468 509.370 2311.259 −52.489 

2400 1115.675 2332.896 1510.904 1972.782 511.715 2389.496 −52.005 

2500 1120.296 2378.536 1544.702 2084.585 513.838 2467.766 −51.560 

2600 1124.455 2422.557 1577.624 2196.826 515.697 2545.827 −51.145 

2700 1128.210 2465.066 1609.709 2309.462 517.298 2623.900 −50.761 

2800 1131.610 2506.159 1640.996 2422.456 518.610 2701.945 −50.404 

2900 1134.697 2545.923 1671.518 2535.774 519.602 2779.888 −50.070 

3000 1137.508 2584.439 1701.310 2649.386 520.321 2857.831 −49.758 

3100 1140.074 2621.780 1730.404 2763.267 520.683 2935.672 −49.465 

3200 1142.423 2658.014 1758.828 2877.394 520.731 3013.586 −49.191 

3300 1144.576 2693.201 1786.612 2991.745 520.447 3091.548 −48.934 

3400 1146.556 2727.400 1813.782 3106.303 519.799 3169.428 −48.691 

3500 1148.380 2760.663 1840.362 3221.052 518.792 3247.312 −48.462 

3600 1150.064 2793.038 1866.378 3335.975 517.450 3325.326 −48.248 

3700 1151.622 2824.570 1891.851 3451.060 515.739 3403.402 −48.046 

3800 1153.065 2855.301 1916.802 3566.295 513.630 3481.461 −47.855 

3900 1154.404 2885.270 1941.252 3681.670 511.167 3559.525 −47.674 

4000 1155.649 2914.513 1965.219 3797.173 508.332 3637.810 −47.504 

4100 1156.809 2943.063 1988.722 3912.797 505.087 3716.088 −47.343 

4200 1157.891 2970.952 2011.778 4028.532 501.461 3794.440 −47.190 

4300 1158.902 2998.210 2034.403 4144.373 497.440 3872.784 −47.044 

4400 1159.848 3024.864 2056.611 4260.311 493.033 3951.328 −46.907 

4500 1160.734 3050.939 2078.419 4376.340 488.255 4030.039 −46.779 

4600 1161.565 3076.460 2099.839 4492.456 483.051 4108.869 −46.657 

4700 1162.346 3101.449 2120.885 4608.652 477.435 4187.690 −46.540 

4800 1163.080 3125.928 2141.569 4724.923 471.459 4266.751 −46.431 

4900 1163.771 3149.917 2161.904 4841.266 465.042 4345.792 −46.326 

5000 1164.423 3173.435 2181.900 4957.676 458.287 4425.176 −46.229 

947
 
3.466. Dibenzo[f,j]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 188-67-0 

Point Group: C2 

Length: 15.76 Å 

Width: 10.24 Å 

Breadth: 7.004 Å 

L/B Ratio: 1.539 

Cartesian coordinates:

C 3.6107 2.1138 0.7853 C -3.5669 -0.2134 0.0693 H -5.5046 0.7349 0.1964

C 2.8777 0.9799 0.3890 C -2.8441 -1.4080 0.2121 H -2.9626 -3.5247 0.6445

C 1.4768 0.9769 0.5154 C -4.9524 -0.2104 0.3113 H -4.7013 2.1132 -0.6345

C 0.8635 2.0624 1.1715 C -5.6071 -1.3712 0.6701 H -3.5582 4.0713 -1.6751

C 1.6004 3.1523 1.5898 C -4.8929 -2.5691 0.7842 H -1.1056 3.9871 -2.0963

C 2.9809 3.1935 1.3685 C -3.5318 -2.5867 0.5561 H -0.2185 2.0361 1.3555

C 0.7087 -0.1883 0.0926 C -3.6108 2.1135 -0.7853 H 1.2389 -3.5599 -0.1729

C 1.3990 -1.4008 -0.0564 C -2.9810 3.1933 -1.3683 H -1.2385 -3.5600 0.1731

C 2.8441 -1.4077 -0.2122 C -1.6006 3.1522 -1.5895 H 5.5046 0.7353 -0.1965

C 3.5668 -0.2131 -0.0695 C -0.8636 2.0624 -1.1711 H 6.6851 -1.3592 -0.8612

C -0.7087 -0.1883 -0.0925 C 4.9524 -0.2099 -0.3116 H 5.4171 -3.4901 -1.0582

C -1.3989 -1.4009 0.0565 C 5.6071 -1.3707 -0.6705 H 2.9628 -3.5244 -0.6444

C -0.6811 -2.6162 0.0737 C 4.8930 -2.5687 -0.7846 H 0.2185 2.0362 -1.3551

C 0.6814 -2.6162 -0.0735 C 3.5319 -2.5864 -0.5562 H 1.1054 3.9870 2.0969

C -1.4769 0.9768 -0.5152 H -5.4170 -3.4906 1.0577 H 3.5580 4.0716 1.6751

C -2.8778 0.9797 -0.3891 H -6.6850 -1.3598 0.8608 H 4.7012 2.1136 0.6342

948
 
Table 3.466: Table of thermodynamic data as a function of temperature for Dibenzo[f,j]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.274 534.706 534.706 ∞

100 127.639 366.341 861.440 −49.510 564.138 621.014 −324.378 

200 247.545 489.627 644.825 −31.040 548.582 684.090 −178.662 

250 317.360 552.303 620.026 −16.931 541.247 718.816 −150.185 

298.15 385.775 614.060 614.060 0.000 534.706 753.625 −132.029 

300 388.377 616.455 614.068 0.716 534.465 754.982 −131.451 

350 456.909 681.520 619.050 21.865 528.442 792.225 −118.231 

400 520.583 746.751 630.937 46.325 523.230 830.263 −108.419 

450 578.313 811.460 647.408 73.823 518.739 868.917 −100.859 

500 629.929 875.115 667.007 104.054 514.872 908.061 −94.862 

600 716.479 997.929 712.018 171.547 508.663 987.316 −85.952 

700 784.932 1113.716 761.219 246.748 504.232 1067.472 −79.654 

800 839.864 1222.244 812.139 328.084 501.362 1148.136 −74.964 

900 884.678 1323.839 863.412 414.384 499.846 1229.071 −71.332 

1000 921.747 1419.028 914.265 504.762 499.498 1310.124 −68.432 

1100 952.745 1508.376 964.256 598.532 500.096 1391.175 −66.060 

1200 978.890 1592.428 1013.137 695.150 501.482 1472.116 −64.078 

1300 1001.098 1671.682 1060.775 794.179 503.452 1552.929 −62.396 

1400 1020.081 1746.584 1107.111 895.262 505.859 1633.578 −60.948 

1500 1036.397 1817.533 1152.128 998.106 508.612 1714.044 −59.687 

1600 1050.495 1884.881 1195.839 1102.468 511.564 1794.308 −58.577 

1700 1062.738 1948.943 1238.270 1208.143 514.634 1874.357 −57.591 

1800 1073.420 2009.996 1279.461 1314.963 517.738 1954.295 −56.711 

1900 1082.782 2068.290 1319.456 1422.783 520.840 2034.003 −55.917 

2000 1091.024 2124.043 1358.302 1531.482 523.879 2113.577 −55.200 

2100 1098.308 2177.454 1396.046 1640.956 526.769 2192.986 −54.546 

2200 1104.773 2228.700 1432.737 1751.117 529.508 2272.266 −53.949 

2300 1110.532 2277.938 1468.422 1861.887 532.090 2351.422 −53.401 

2400 1115.681 2325.313 1503.145 1973.203 534.436 2430.418 −52.896 

2500 1120.300 2370.952 1536.950 2085.006 536.559 2509.446 −52.431 

2600 1124.457 2414.974 1569.879 2197.247 538.419 2588.265 −51.998 

2700 1128.210 2457.483 1601.970 2309.884 540.019 2667.097 −51.597 

2800 1131.609 2498.575 1633.262 2422.878 541.332 2745.900 −51.224 

2900 1134.696 2538.340 1663.790 2536.195 542.324 2824.601 −50.876 

3000 1137.506 2576.856 1693.587 2649.807 543.043 2903.303 −50.550 

3100 1140.072 2614.197 1722.685 2763.688 543.404 2981.901 −50.244 

3200 1142.419 2650.430 1751.113 2877.814 543.452 3060.574 −49.958 

3300 1144.573 2685.618 1778.901 2992.166 543.167 3139.294 −49.690 

3400 1146.553 2719.817 1806.074 3106.723 542.519 3217.933 −49.436 

3500 1148.376 2753.079 1832.659 3221.471 541.511 3296.575 −49.198 

3600 1150.060 2785.454 1858.678 3336.394 540.169 3375.347 −48.974 

3700 1151.617 2816.986 1884.154 3451.479 538.458 3454.182 −48.763 

3800 1153.060 2847.717 1909.108 3566.714 536.348 3532.999 −48.563 

3900 1154.400 2877.685 1933.561 3682.087 533.885 3611.822 −48.374 

4000 1155.645 2906.928 1957.531 3797.590 531.050 3690.865 −48.197 

4100 1156.805 2935.479 1981.036 3913.214 527.804 3769.901 −48.028 

4200 1157.887 2963.368 2004.094 4028.949 524.178 3849.012 −47.868 

4300 1158.898 2990.626 2026.721 4144.789 520.156 3928.115 −47.716 

4400 1159.844 3017.279 2048.932 4260.726 515.749 4007.417 −47.573 

4500 1160.730 3043.354 2070.742 4376.755 510.971 4086.887 −47.438 

4600 1161.561 3068.875 2092.164 4492.870 505.766 4166.475 −47.311 

4700 1162.342 3093.864 2113.212 4609.066 500.149 4246.054 −47.189 

4800 1163.076 3118.343 2133.898 4725.337 494.174 4325.874 −47.074 

4900 1163.767 3142.332 2154.234 4841.680 487.756 4405.674 −46.964 

5000 1164.419 3165.850 2174.232 4958.089 481.001 4485.816 −46.862 

949
 
3.467. Dibenzo[c,h]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-39-2 

Point Group: Cs 

Length: 18.03 Å 

Width: 11.66 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.546 

Cartesian coordinates:

C 5.8312 -2.8736 0.0000 C 0.1923 -0.3783 0.0000 H 6.4459 0.4898 0.0000

C 6.5541 -1.6541 0.0000 C -0.4971 0.8598 0.0000 H 3.8984 -3.8077 0.0000

C 5.8950 -0.4574 0.0000 C -1.8864 0.8652 0.0000 H 4.3264 1.7439 0.0000

C 4.4650 -2.8697 0.0000 C -0.5364 -1.5621 0.0000 H 1.7807 -2.5498 0.0000

C 3.7515 -1.6369 0.0000 C -1.9390 -1.5561 0.0000 H 3.4564 3.2948 0.0000

C 4.4710 -0.4231 0.0000 C -2.6257 -0.3263 0.0000 H 2.2395 5.4617 0.0000

C 3.7621 0.7974 0.0000 C -4.0345 -2.7815 0.0000 H -0.2502 5.4911 0.0000

C 2.3405 -1.6006 0.0000 C -2.6814 -2.7881 0.0000 H -1.5175 3.3524 0.0000

C 1.6526 -0.4015 0.0000 C -4.7670 -1.5437 0.0000 H -2.4350 1.8268 0.0000

C 2.3800 0.8255 0.0000 C -4.0734 -0.3209 0.0000 H -0.0003 -2.5251 0.0000

C 0.2532 2.1114 0.0000 C -4.8049 0.8847 0.0000 H -4.6038 -3.7182 0.0000

C 1.6578 2.0944 0.0000 C -6.1816 0.8677 0.0000 H -2.1207 -3.7298 0.0000

C 2.3557 3.3125 0.0000 C -6.8724 -0.3544 0.0000 H -4.2472 1.8339 0.0000

C 1.6809 4.5202 0.0000 C -6.1774 -1.5435 0.0000 H -6.7449 1.8065 0.0000

C 0.2860 4.5367 0.0000 H 6.3857 -3.8178 0.0000 H -7.9673 -0.3547 0.0000

C -0.4167 3.3451 0.0000 H 7.6485 -1.6875 0.0000 H -6.7126 -2.4999 0.0000

950
 
Table 3.467: Table of thermodynamic data as a function of temperature for Dibenzo[c,h]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.402 488.103 488.103 ∞

100 128.247 380.322 875.038 −49.472 517.574 573.052 −299.325 

200 247.250 503.669 658.658 −30.998 502.022 634.721 −165.769 

250 316.935 566.265 633.893 −16.907 494.668 668.747 −139.724 

298.15 385.206 627.935 627.935 0.000 488.103 702.886 −123.140 

300 387.803 630.326 627.943 0.715 487.861 704.217 −122.613 

350 456.164 695.290 632.917 21.831 481.806 740.769 −110.551 

400 519.689 760.411 644.786 46.250 476.552 778.122 −101.610 

450 577.313 825.009 661.230 73.701 472.014 816.095 −94.728 

500 628.874 888.556 680.795 103.880 468.095 854.564 −89.274 

600 715.440 1011.176 725.732 171.267 461.781 932.485 −81.178 

700 784.006 1126.811 774.855 246.369 457.251 1011.324 −75.464 

800 839.087 1235.225 825.700 327.620 454.295 1090.685 −71.213 

900 884.047 1336.737 876.904 413.850 452.709 1170.326 −67.923 

1000 921.246 1431.866 927.694 504.171 452.305 1250.093 −65.297 

1100 952.351 1521.172 977.630 597.896 452.859 1329.863 −63.149 

1200 978.583 1605.193 1026.461 694.479 454.210 1409.526 −61.354 

1300 1000.860 1684.425 1074.055 793.481 456.153 1489.063 −59.830 

1400 1019.897 1759.312 1120.352 894.544 458.539 1568.438 −58.518 

1500 1036.255 1830.249 1165.335 997.371 461.275 1647.632 −57.374 

1600 1050.386 1897.590 1209.014 1101.720 464.215 1726.625 −56.367 

1700 1062.655 1961.646 1251.418 1207.387 467.275 1805.404 −55.472 

1800 1073.357 2022.695 1292.584 1314.199 470.372 1884.072 −54.673 

1900 1082.735 2080.985 1332.557 1422.014 473.468 1962.509 −53.952 

2000 1090.988 2136.737 1371.382 1530.709 476.503 2040.814 −53.299 

2100 1098.283 2190.146 1409.108 1640.180 479.390 2118.954 −52.705 

2200 1104.755 2241.391 1445.782 1750.338 482.127 2196.964 −52.161 

2300 1110.520 2290.629 1481.451 1861.107 484.708 2274.852 −51.662 

2400 1115.674 2338.003 1516.160 1972.422 487.053 2352.578 −51.201 

2500 1120.297 2383.642 1549.952 2084.224 489.176 2430.338 −50.778 

2600 1124.457 2427.664 1582.869 2196.466 491.035 2507.887 −50.383 

2700 1128.212 2470.172 1614.949 2309.102 492.636 2585.450 −50.018 

2800 1131.613 2511.265 1646.231 2422.096 493.949 2662.984 −49.678 

2900 1134.701 2551.030 1676.749 2535.414 494.941 2740.417 −49.359 

3000 1137.513 2589.546 1706.537 2649.027 495.661 2817.849 −49.062 

3100 1140.079 2626.887 1735.627 2762.909 496.022 2895.179 −48.782 

3200 1142.428 2663.121 1764.047 2877.036 496.071 2972.583 −48.521 

3300 1144.582 2698.309 1791.828 2991.388 495.787 3050.034 −48.277 

3400 1146.562 2732.508 1818.994 3105.946 495.140 3127.403 −48.046 

3500 1148.386 2765.771 1845.572 3220.695 494.133 3204.776 −47.828 

3600 1150.069 2798.146 1871.585 3335.619 492.792 3282.279 −47.624 

3700 1151.627 2829.678 1897.055 3450.705 491.082 3359.845 −47.432 

3800 1153.070 2860.409 1922.004 3565.940 488.973 3437.393 −47.249 

3900 1154.409 2890.378 1946.451 3681.315 486.511 3514.946 −47.076 

4000 1155.655 2919.621 1970.416 3796.819 483.676 3592.720 −46.915 

4100 1156.814 2948.172 1993.917 3912.443 480.432 3670.487 −46.762 

4200 1157.896 2976.061 2016.971 4028.179 476.807 3748.329 −46.616 

4300 1158.907 3003.319 2039.593 4144.020 472.785 3826.162 −46.478 

4400 1159.853 3029.973 2061.800 4259.959 468.379 3904.195 −46.348 

4500 1160.739 3056.048 2083.606 4375.989 463.602 3982.395 −46.225 

4600 1161.570 3081.569 2105.024 4492.105 458.398 4060.713 −46.110 

4700 1162.350 3106.558 2126.069 4608.301 452.782 4139.024 −45.999 

4800 1163.084 3131.038 2146.751 4724.573 446.807 4217.574 −45.896 

4900 1163.775 3155.027 2167.085 4840.916 440.391 4296.104 −45.796 

5000 1164.427 3178.545 2187.079 4957.327 433.636 4374.978 −45.704 

951
 
3.468. Dibenzo[a,o]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-93-8 

Point Group: C2 

Length: 16.39 Å 

Width: 10.38 Å 

Breadth: 4.739 Å 

L/B Ratio: 1.579 

Cartesian coordinates:

C 5.3755 -3.0369 0.0804 C -0.7212 1.6359 0.0924 H 2.1128 -2.1767 0.5002

C 3.9968 -3.1587 0.3208 C -1.4361 0.4471 -0.1320 H 6.9947 -1.6759 -0.2918

C 3.1839 -2.0508 0.2923 C -2.7937 2.8784 0.1951 H 5.4133 2.7603 -0.1171

C 5.9165 -1.7931 -0.1323 C -1.4368 2.8529 0.2810 H 6.7916 0.7069 -0.3756

C 5.0943 -0.6422 -0.1331 C -3.5302 1.6735 0.0197 H 0.8729 3.7795 0.4661

C 3.6959 -0.7594 0.0188 C -2.8747 0.4355 -0.0340 H 3.3404 3.8246 0.2805

C 4.9529 1.7654 -0.1056 C -5.7067 0.6467 -0.2344 H 1.2126 -1.5809 -0.9059

C 5.7066 0.6475 -0.2326 C -4.9534 1.7649 -0.1076 H -1.2136 -1.5805 -0.9064

C 3.5297 1.6734 0.0209 C -5.0942 -0.6429 -0.1335 H -3.3411 3.8246 0.2787

C 2.8743 0.4354 -0.0336 C -3.6958 -0.7594 0.0192 H -0.8736 3.7796 0.4654

C 1.4362 2.8528 0.2815 C -3.1833 -2.0502 0.2947 H -6.7916 0.7056 -0.3780

C 2.7931 2.8783 0.1964 C -3.9957 -3.1584 0.3240 H -5.4141 2.7596 -0.1198

C 0.7208 1.6357 0.0925 C -5.3743 -3.0374 0.0824 H -2.1123 -2.1746 0.5042

C 1.4357 0.4470 -0.1318 C -5.9158 -1.7941 -0.1321 H -3.5726 -4.1447 0.5417

C 0.6793 -0.6886 -0.5495 H 6.0082 -3.9301 0.0812 H -6.0066 -3.9309 0.0839

C -0.6798 -0.6886 -0.5496 H 3.5738 -4.1455 0.5367 H -6.9939 -1.6775 -0.2923

952
 
Table 3.468: Table of thermodynamic data as a function of temperature for Dibenzo[a,o]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.755 526.728 526.728 ∞

100 124.474 366.564 858.182 −49.162 556.508 613.362 −320.381 

200 245.917 488.065 642.764 −30.940 540.704 676.525 −176.687 

250 316.404 550.455 618.033 −16.894 533.306 711.337 −148.623 

298.15 385.176 612.078 612.078 0.000 526.728 746.239 −130.735 

300 387.788 614.469 612.086 0.715 526.486 747.599 −130.166 

350 456.482 679.457 617.061 21.839 520.439 784.944 −117.144 

400 520.215 744.636 628.936 46.280 515.207 823.086 −107.482 

450 577.962 809.303 645.392 73.760 510.698 861.847 −100.039 

500 629.583 872.922 664.974 103.974 506.814 901.100 −94.135 

600 716.155 995.674 709.953 171.432 500.572 980.577 −85.365 

700 784.650 1111.414 759.124 246.603 496.110 1060.961 −79.168 

800 839.633 1219.908 810.016 327.914 493.214 1141.857 −74.554 

900 884.497 1321.479 861.264 414.193 491.677 1223.027 −70.981 

1000 921.611 1416.650 912.095 504.555 491.314 1304.317 −68.129 

1100 952.645 1505.988 962.066 598.313 491.900 1385.607 −65.796 

1200 978.819 1590.032 1010.930 694.923 493.278 1466.787 −63.846 

1300 1001.050 1669.281 1058.554 793.946 495.242 1547.840 −62.192 

1400 1020.049 1744.180 1104.877 895.025 497.645 1628.729 −60.767 

1500 1036.378 1815.127 1149.883 997.867 500.395 1709.435 −59.527 

1600 1050.486 1882.475 1193.583 1102.227 503.346 1789.940 −58.434 

1700 1062.736 1946.536 1236.006 1207.902 506.415 1870.230 −57.464 

1800 1073.423 2007.590 1277.189 1314.722 509.519 1950.409 −56.598 

1900 1082.789 2065.883 1317.177 1422.543 512.622 2030.357 −55.817 

2000 1091.034 2121.637 1356.016 1531.243 515.662 2110.171 −55.111 

2100 1098.320 2175.049 1393.755 1640.718 518.553 2189.821 −54.468 

2200 1104.787 2226.295 1430.441 1750.879 521.294 2269.341 −53.880 

2300 1110.546 2275.534 1466.120 1861.651 523.877 2348.738 −53.340 

2400 1115.696 2322.909 1500.839 1972.968 526.224 2427.974 −52.842 

2500 1120.315 2368.550 1534.640 2084.773 528.349 2507.243 −52.385 

2600 1124.472 2412.572 1567.565 2197.016 530.210 2586.302 −51.958 

2700 1128.225 2455.081 1599.654 2309.654 531.812 2665.373 −51.564 

2800 1131.624 2496.174 1630.943 2422.649 533.126 2744.417 −51.197 

2900 1134.710 2535.939 1661.467 2535.968 534.120 2823.358 −50.853 

3000 1137.520 2574.456 1691.262 2649.582 534.840 2902.300 −50.532 

3100 1140.086 2611.797 1720.357 2763.464 535.202 2981.138 −50.231 

3200 1142.433 2648.031 1748.784 2877.592 535.252 3060.051 −49.949 

3300 1144.586 2683.219 1776.569 2991.944 534.969 3139.011 −49.685 

3400 1146.566 2717.418 1803.741 3106.503 534.322 3217.889 −49.436 

3500 1148.389 2750.681 1830.323 3221.252 533.316 3296.772 −49.201 

3600 1150.072 2783.056 1856.340 3336.176 531.975 3375.783 −48.980 

3700 1151.629 2814.588 1881.815 3451.263 530.265 3454.858 −48.773 

3800 1153.072 2845.320 1906.768 3566.498 528.156 3533.915 −48.576 

3900 1154.411 2875.289 1931.219 3681.873 525.694 3612.977 −48.389 

4000 1155.656 2904.532 1955.188 3797.377 522.860 3692.260 −48.215 

4100 1156.815 2933.083 1978.692 3913.002 519.615 3771.536 −48.049 

4200 1157.897 2960.972 2001.749 4028.738 515.990 3850.887 −47.892 

4300 1158.908 2988.230 2024.374 4144.579 511.969 3930.228 −47.742 

4400 1159.853 3014.884 2046.584 4260.517 507.563 4009.771 −47.601 

4500 1160.739 3040.959 2068.393 4376.547 502.786 4089.480 −47.468 

4600 1161.570 3066.480 2089.814 4492.663 497.581 4169.307 −47.343 

4700 1162.350 3091.469 2110.861 4608.860 491.966 4249.126 −47.223 

4800 1163.084 3115.948 2131.546 4725.132 485.991 4329.186 −47.110 

4900 1163.775 3139.938 2151.881 4841.475 479.574 4409.225 −47.002 

5000 1164.426 3163.456 2171.878 4957.885 472.820 4489.607 −46.902 

953
 
3.469. Tribenzo[a,c,j]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 215-96-3 

Point Group: Cs 

Length: 17.79 Å 

Width: 11.38 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.563 

Cartesian coordinates:

C 7.1470 -1.3497 0.0000 C -1.6666 -0.6195 0.0000 H 3.9259 -2.4843 0.0000

C 6.9074 0.0101 0.0000 C -1.8786 0.7963 0.0000 H 6.2747 -3.3289 0.0000

C 4.7772 -1.7863 0.0000 C -2.8163 -1.5188 0.0000 H 6.1978 2.5946 0.0000

C 6.0766 -2.2521 0.0000 C -4.1222 -1.0010 0.0000 H 3.8815 3.4794 0.0000

C 4.5122 -0.4050 0.0000 C -5.2104 -1.8882 0.0000 H 1.4790 3.1018 0.0000

C 5.5884 0.4983 0.0000 C -5.0124 -3.2571 0.0000 H 2.2309 -1.8431 0.0000

C 5.3343 1.9193 0.0000 C -3.7154 -3.7718 0.0000 H -0.9540 2.7364 0.0000

C 4.0743 2.4002 0.0000 C -2.6328 -2.9110 0.0000 H -0.2139 -2.2035 0.0000

C 3.1482 0.1007 0.0000 C -4.3382 0.4415 0.0000 H -6.2315 -1.4773 0.0000

C 2.9344 1.5120 0.0000 C -3.2414 1.3193 0.0000 H -5.8707 -3.9366 0.0000

C 1.6464 2.0176 0.0000 C -3.4738 2.7041 0.0000 H -3.5565 -4.8549 0.0000

C 2.0606 -0.7544 0.0000 C -4.7611 3.2099 0.0000 H -1.6076 -3.3118 0.0000

C 0.7432 -0.2502 0.0000 C -5.8504 2.3378 0.0000 H -2.6110 3.3878 0.0000

C 0.5338 1.1495 0.0000 C -5.6386 0.9710 0.0000 H -4.9265 4.2921 0.0000

C -0.7937 1.6461 0.0000 H 8.1745 -1.7279 0.0000 H -6.8701 2.7360 0.0000

C -0.3802 -1.1141 0.0000 H 7.7430 0.7193 0.0000 H -6.4946 0.2789 0.0000

954
 
Table 3.469: Table of 

Tribenzo[a,c,j]naphthacene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

129.133 

247.918 

317.543 

S ◦

0.0 

391.472 

515.296 

578.035 

− G◦−H◦(298 K) 

T

∞

887.460 

670.580 

645.771 

H◦(T) − H◦(Tr) 

−57.804 

−49.599 

−31.057 

−16.934 

Δf H◦

496.182 

525.525 

510.041 

502.720 

Δf G◦

496.182 

579.888 

640.416 

673.856 

log Kf

∞

−302.896 

−167.256 

−140.792 

298.15 385.718 639.805 639.805 0.000 496.182 707.426 −123.935 

300 

350 

400 

450 

500 

388.310 

456.572 

520.014 

577.574 

629.084 

642.199 

707.233 

772.403 

837.035 

900.607 

639.812 

644.792 

656.673 

673.130 

692.710 

0.716 

21.854 

46.292 

73.757 

103.948 

495.941 

489.908 

484.673 

480.149 

476.242 

708.735 

744.691 

781.445 

818.819 

856.686 

−123.399 

−111.137 

−102.044 

−95.044 

−89.495 

600 

700 

800 

900 

1000 

715.579 

784.100 

839.149 

884.087 

921.270 

1023.259 

1138.911 

1247.336 

1348.854 

1443.986 

737.672 

786.817 

837.680 

888.899 

939.702 

171.352 

246.466 

327.725 

413.960 

504.284 

469.945 

465.427 

462.479 

460.898 

460.496 

933.400 

1011.030 

1089.180 

1167.609 

1246.164 

−81.258 

−75.442 

−71.115 

−67.765 

−65.092 

1100 

1200 

1300 

1400 

1500 

952.365 

978.589 

1000.861 

1019.893 

1036.249 

1533.294 

1617.316 

1696.548 

1771.435 

1842.372 

989.647 

1038.487 

1086.089 

1132.392 

1177.381 

598.011 

694.595 

793.597 

894.660 

997.487 

461.052 

462.404 

464.347 

466.734 

469.469 

1324.722 

1403.173 

1481.498 

1559.661 

1637.642 

−62.904 

−61.077 

−59.526 

−58.190 

−57.027 

1600 

1700 

1800 

1900 

2000 

1050.379 

1062.646 

1073.347 

1082.725 

1090.979 

1909.712 

1973.767 

2034.816 

2093.106 

2148.857 

1221.065 

1263.473 

1304.643 

1344.618 

1383.447 

1101.835 

1207.501 

1314.312 

1422.126 

1530.820 

472.408 

475.468 

478.563 

481.659 

484.693 

1715.423 

1792.989 

1870.445 

1947.671 

2024.763 

−56.002 

−55.091 

−54.278 

−53.544 

−52.880 

2100 

2200 

2300 

2400 

2500 

1098.273 

1104.746 

1110.511 

1115.665 

1120.288 

2202.266 

2253.510 

2302.747 

2350.121 

2395.760 

1421.175 

1457.852 

1493.523 

1528.234 

1562.028 

1640.290 

1750.447 

1861.216 

1972.529 

2084.331 

487.579 

490.315 

492.894 

495.239 

497.361 

2101.692 

2178.490 

2255.165 

2331.680 

2408.227 

−52.276 

−51.723 

−51.215 

−50.747 

−50.316 

2600 

2700 

2800 

2900 

3000 

1124.448 

1128.204 

1131.605 

1134.693 

1137.505 

2439.781 

2482.290 

2523.383 

2563.147 

2601.663 

1594.946 

1627.028 

1658.311 

1688.830 

1718.620 

2196.571 

2309.207 

2422.200 

2535.518 

2649.130 

499.219 

500.819 

502.131 

503.123 

503.842 

2484.565 

2560.916 

2637.239 

2713.460 

2789.680 

−49.915 

−49.543 

−49.197 

−48.874 

−48.572 

3100 

3200 

3300 

3400 

3500 

1140.072 

1142.421 

1144.575 

1146.555 

1148.380 

2639.004 

2675.237 

2710.425 

2744.624 

2777.886 

1747.710 

1776.132 

1803.913 

1831.081 

1857.659 

2763.010 

2877.137 

2991.488 

3106.046 

3220.794 

504.202 

504.251 

503.966 

503.318 

502.311 

2865.798 

2941.991 

3018.230 

3094.388 

3170.549 

−48.287 

−48.022 

−47.774 

−47.538 

−47.317 

3600 

3700 

3800 

3900 

4000 

1150.064 

1151.621 

1153.064 

1154.404 

1155.650 

2810.261 

2841.793 

2872.524 

2902.493 

2931.736 

1883.673 

1909.144 

1934.093 

1958.541 

1982.507 

3335.717 

3450.803 

3566.038 

3681.412 

3796.915 

500.969 

499.259 

497.149 

494.686 

491.851 

3246.841 

3323.194 

3399.531 

3475.873 

3552.435 

−47.109 

−46.914 

−46.729 

−46.553 

−46.389 

4100 

4200 

4300 

4400 

4500 

1156.810 

1157.892 

1158.903 

1159.849 

1160.735 

2960.286 

2988.176 

3015.434 

3042.087 

3068.162 

2006.009 

2029.063 

2051.686 

2073.893 

2095.699 

3912.539 

4028.275 

4144.115 

4260.053 

4376.083 

488.606 

484.981 

480.959 

476.552 

471.775 

3628.991 

3705.621 

3782.243 

3859.065 

3936.053 

−46.233 

−46.085 

−45.944 

−45.812 

−45.688 

4600 

4700 

4800 

4900 

5000 

1161.566 

1162.346 

1163.081 

1163.772 

1164.423 

3093.683 

3118.673 

3143.152 

3167.141 

3190.659 

2117.118 

2138.163 

2158.846 

2179.180 

2199.175 

4492.198 

4608.394 

4724.666 

4841.009 

4957.419 

466.570 

460.954 

454.979 

448.562 

441.807 

4013.160 

4090.259 

4167.598 

4244.917 

4322.579 

−45.570 

−45.457 

−45.352 

−45.250 

−45.157 

955
 
3.470. Dibenzo[a,c]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-37-0 

Point Group: Cs 

Length: 17.58 Å 

Width: 11.15 Å 

Breadth: 3.891 Å 

L/B Ratio: 1.577 

Cartesian coordinates:

C 6.3108 -2.1590 0.0000 C -1.3843 -0.3316 0.0000 H 7.1200 1.1638 0.0000

C 7.1038 -0.9813 0.0000 C -1.9687 0.9546 0.0000 H 4.3292 -2.9805 0.0000

C 6.5155 0.2497 0.0000 C -2.2330 -1.5146 0.0000 H 5.0803 2.5364 0.0000

C 4.9490 -2.0769 0.0000 C -3.6312 -1.3779 0.0000 H 2.2782 -1.6040 0.0000

C 4.3037 -0.8042 0.0000 C -4.4323 -2.5333 0.0000 H 3.0748 3.9105 0.0000

C 5.0935 0.3694 0.0000 C -3.8628 -3.7917 0.0000 H 0.6037 4.1117 0.0000

C 4.4637 1.6289 0.0000 C -2.4719 -3.9276 0.0000 H -1.6021 3.0812 0.0000

C 2.9004 -0.6944 0.0000 C -1.6701 -2.8030 0.0000 H 0.4700 -1.4548 0.0000

C 2.2841 0.5465 0.0000 C -4.2339 -0.0526 0.0000 H -5.5271 -2.4188 0.0000

C 3.0816 1.7269 0.0000 C -3.4184 1.0915 0.0000 H -4.4981 -4.6833 0.0000

C 2.4353 3.0201 0.0000 C -4.0205 2.3621 0.0000 H -2.0212 -4.9253 0.0000

C 1.0915 3.1301 0.0000 C -5.3952 2.4960 0.0000 H -0.5736 -2.9018 0.0000

C 0.8345 0.6740 0.0000 C -6.2063 1.3580 0.0000 H -3.3752 3.2539 0.0000

C 0.2485 1.9572 0.0000 C -5.6313 0.1021 0.0000 H -5.8513 3.4913 0.0000

C -1.1421 2.0797 0.0000 H 6.8114 -3.1328 0.0000 H -7.2959 1.4646 0.0000

C 0.0062 -0.4495 0.0000 H 8.1943 -1.0789 0.0000 H -6.2640 -0.7986 0.0000

956
 
Table 3.470: Table of thermodynamic data as a function of temperature for Dibenzo[a,c]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.528 489.960 489.960 ∞

100 128.357 387.095 881.597 −49.450 519.452 574.253 −299.953 

200 247.190 510.449 665.329 −30.976 503.900 635.244 −165.905 

250 316.715 573.015 640.584 −16.892 496.540 668.931 −139.763 

298.15 384.805 634.632 634.632 0.000 489.960 702.746 −123.116 

300 387.394 637.020 634.639 0.714 489.717 704.065 −122.586 

350 455.595 701.908 639.608 21.805 483.637 740.284 −110.479 

400 519.006 766.945 651.462 46.193 478.352 777.308 −101.504 

450 576.563 831.458 667.885 73.608 473.778 814.957 −94.596 

500 628.093 894.924 687.426 103.749 469.821 853.105 −89.121 

600 714.665 1017.402 732.307 171.057 463.428 930.397 −80.997 

700 783.280 1132.920 781.372 246.084 458.823 1008.620 −75.263 

800 838.423 1241.241 832.159 327.266 455.798 1087.374 −70.997 

900 883.446 1342.679 883.310 413.432 454.148 1166.417 −67.696 

1000 920.703 1437.748 934.051 503.697 453.687 1245.593 −65.062 

1100 951.861 1527.004 983.941 597.370 454.189 1324.777 −62.907 

1200 978.140 1610.985 1032.730 693.906 455.494 1403.859 −61.107 

1300 1000.459 1690.184 1080.286 792.866 457.394 1482.819 −59.579 

1400 1019.533 1765.042 1126.549 893.890 459.742 1561.620 −58.264 

1500 1035.924 1835.955 1171.500 996.683 462.443 1640.242 −57.117 

1600 1050.084 1903.275 1215.150 1101.001 465.352 1718.665 −56.108 

1700 1062.378 1967.314 1257.526 1206.638 468.383 1796.876 −55.210 

1800 1073.103 2028.348 1298.668 1313.424 471.453 1874.978 −54.409 

1900 1082.502 2086.625 1338.617 1421.215 474.526 1952.851 −53.687 

2000 1090.773 2142.365 1377.421 1529.887 477.538 2030.592 −53.033 

2100 1098.084 2195.764 1415.127 1639.337 480.404 2108.170 −52.437 

2200 1104.571 2247.000 1451.783 1749.476 483.122 2185.619 −51.892 

2300 1110.350 2296.230 1487.435 1860.228 485.685 2262.946 −51.392 

2400 1115.515 2343.597 1522.128 1971.526 488.014 2340.113 −50.930 

2500 1120.148 2389.230 1555.905 2083.313 490.121 2417.313 −50.506 

2600 1124.318 2433.246 1588.807 2195.540 491.966 2494.304 −50.110 

2700 1128.083 2475.750 1620.875 2308.163 493.553 2571.309 −49.744 

2800 1131.492 2516.838 1652.144 2421.145 494.854 2648.286 −49.403 

2900 1134.587 2556.599 1682.650 2534.451 495.834 2725.161 −49.084 

3000 1137.405 2595.111 1712.427 2648.053 496.543 2802.037 −48.787 

3100 1139.978 2632.449 1741.506 2761.924 496.894 2878.810 −48.507 

3200 1142.332 2668.680 1769.917 2876.041 496.933 2955.658 −48.245 

3300 1144.491 2703.865 1797.688 2990.384 496.640 3032.553 −48.000 

3400 1146.476 2738.061 1824.845 3104.934 495.984 3109.367 −47.769 

3500 1148.305 2771.321 1851.414 3219.674 494.969 3186.185 −47.550 

3600 1149.993 2803.694 1877.419 3334.590 493.620 3263.133 −47.346 

3700 1151.554 2835.224 1902.881 3449.668 491.902 3340.144 −47.153 

3800 1153.000 2865.953 1927.823 3564.897 489.786 3417.137 −46.971 

3900 1154.343 2895.921 1952.263 3680.265 487.317 3494.136 −46.798 

4000 1155.591 2925.162 1976.221 3795.762 484.476 3571.356 −46.636 

4100 1156.754 2953.711 1999.716 3911.380 481.225 3648.569 −46.482 

4200 1157.839 2981.599 2022.763 4027.111 477.595 3725.857 −46.337 

4300 1158.852 3008.856 2045.380 4142.946 473.568 3803.136 −46.198 

4400 1159.800 3035.508 2067.581 4258.879 469.156 3880.616 −46.068 

4500 1160.688 3061.582 2089.381 4374.904 464.374 3958.263 −45.945 

4600 1161.521 3087.102 2110.795 4491.015 459.165 4036.028 −45.830 

4700 1162.304 3112.091 2131.834 4607.206 453.544 4113.785 −45.719 

4800 1163.039 3136.569 2152.512 4723.474 447.565 4191.782 −45.615 

4900 1163.732 3160.557 2172.840 4839.813 441.144 4269.759 −45.515 

5000 1164.385 3184.074 2192.830 4956.219 434.385 4348.079 −45.423 

957
 
3.471. Dibenzo[b,f]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-68-7 

Point Group: C1 

Length: 17.92 Å 

Width: 11.40 Å 

Breadth: 5.074 Å 

L/B Ratio: 1.573 

Cartesian coordinates:

C -6.0045 2.7121 0.1648 C -0.2327 0.5836 -0.2908 H -6.3448 -0.6544 0.6612

C -6.6209 1.4609 0.4254 C 0.5561 -0.5601 -0.1238 H -4.1746 3.7525 -0.2523

C -5.8775 0.3164 0.4614 C 1.7424 1.9653 -0.5151 H -4.1601 -1.7744 0.4280

C -4.6588 2.7902 -0.0515 C 0.3819 1.8372 -0.5222 H -1.9894 2.6421 -0.4089

C -3.8561 1.6122 -0.0181 C 2.5575 0.8642 -0.1672 H -3.2233 -3.2536 0.1035

C -4.4705 0.3667 0.2373 C 1.9647 -0.3880 0.0793 H -1.9128 -5.3354 -0.2754

C -3.6789 -0.7988 0.2532 C 2.8052 -1.4270 0.6081 H 0.5318 -5.1826 -0.7337

C -2.4628 1.6648 -0.2237 C 4.1385 -1.2592 0.7816 H 1.6736 -3.0084 -0.6680

C -1.6859 0.5190 -0.1830 C 3.9872 1.0391 -0.0372 H 2.2218 2.9302 -0.7403

C -2.3135 -0.7397 0.0343 C 4.7751 -0.0265 0.4281 H -0.2549 2.7137 -0.7160

C -0.1066 -1.8636 -0.1838 C 6.1729 0.1325 0.5540 H 2.3425 -2.3810 0.8963

C -1.5054 -1.9484 -0.0430 C 6.7659 1.3280 0.2224 H 4.7555 -2.0627 1.2006

C -2.1347 -3.2048 -0.0531 C 5.9821 2.3997 -0.2400 H 6.7750 -0.7075 0.9186

C -1.4126 -4.3618 -0.2713 C 4.6200 2.2597 -0.3653 H 7.8494 1.4545 0.3164

C -0.0412 -4.2765 -0.5110 H -6.6266 3.6128 0.1408 H 6.4656 3.3471 -0.4998

C 0.5938 -3.0489 -0.4701 H -7.7019 1.4297 0.5966 H 3.9992 3.0950 -0.7234

958
 
Table 3.471: Table of thermodynamic data as a function of temperature for Dibenzo[b,f]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.264 515.917 515.917 ∞

100 127.149 378.789 872.941 −49.415 545.444 601.075 −313.963 

200 247.047 501.669 656.687 −31.003 529.829 662.929 −173.136 

250 317.013 564.251 631.914 −16.916 522.473 697.055 −145.639 

298.15 385.467 625.953 625.953 0.000 515.917 731.291 −128.116 

300 388.069 628.345 625.960 0.716 515.675 732.625 −127.559 

350 456.555 693.360 630.938 21.848 509.636 769.275 −114.806 

400 520.156 758.539 642.817 46.289 504.405 806.723 −105.345 

450 577.821 823.194 659.274 73.764 499.891 844.789 −98.058 

500 629.395 886.795 678.857 103.969 495.998 883.347 −92.281 

600 715.936 1009.509 723.831 171.407 489.735 961.439 −83.699 

700 784.443 1125.216 772.993 246.556 485.252 1040.441 −77.637 

800 839.455 1233.684 823.875 327.847 482.336 1119.959 −73.124 

900 884.351 1335.236 875.113 414.111 480.784 1199.751 −69.630 

1000 921.494 1430.394 925.934 504.460 480.407 1279.667 −66.842 

1100 952.553 1519.721 975.896 598.207 480.983 1359.583 −64.560 

1200 978.747 1603.759 1024.751 694.809 482.352 1439.390 −62.654 

1300 1000.994 1683.002 1072.368 793.825 484.310 1519.071 −61.036 

1400 1020.007 1757.898 1118.684 894.900 486.709 1598.587 −59.643 

1500 1036.346 1828.842 1163.684 997.738 489.454 1677.922 −58.429 

1600 1050.462 1896.188 1207.379 1102.095 492.403 1757.055 −57.361 

1700 1062.718 1960.248 1249.796 1207.768 495.470 1835.974 −56.411 

1800 1073.410 2021.301 1290.975 1314.587 498.572 1914.782 −55.564 

1900 1082.780 2079.594 1330.959 1422.406 501.674 1993.359 −54.800 

2000 1091.027 2135.347 1369.795 1531.105 504.713 2071.802 −54.109 

2100 1098.316 2188.759 1407.530 1640.580 507.603 2150.081 −53.479 

2200 1104.784 2240.005 1444.213 1750.741 510.344 2228.230 −52.904 

2300 1110.545 2289.244 1479.890 1861.513 512.927 2306.256 −52.376 

2400 1115.696 2336.619 1514.607 1972.830 515.274 2384.121 −51.888 

2500 1120.316 2382.259 1548.405 2084.634 517.399 2462.019 −51.440 

2600 1124.473 2426.281 1581.328 2196.877 519.260 2539.707 −51.022 

2700 1128.227 2468.791 1613.415 2309.516 520.862 2617.408 −50.636 

2800 1131.626 2509.884 1644.702 2422.511 522.177 2695.080 −50.276 

2900 1134.713 2549.649 1675.225 2535.830 523.170 2772.651 −49.940 

3000 1137.523 2588.166 1705.018 2649.444 523.891 2850.221 −49.626 

3100 1140.089 2625.507 1734.112 2763.327 524.254 2927.689 −49.330 

3200 1142.436 2661.741 1762.537 2877.455 524.304 3005.231 −49.054 

3300 1144.589 2696.929 1790.321 2991.808 524.020 3082.819 −48.796 

3400 1146.569 2731.129 1817.491 3106.367 523.374 3160.327 −48.552 

3500 1148.392 2764.391 1844.072 3221.116 522.368 3237.838 −48.321 

3600 1150.075 2796.767 1870.089 3336.041 521.027 3315.479 −48.105 

3700 1151.632 2828.299 1895.562 3451.127 519.318 3393.182 −47.902 

3800 1153.075 2859.030 1920.514 3566.363 517.209 3470.868 −47.709 

3900 1154.414 2889.000 1944.964 3681.739 514.747 3548.559 −47.527 

4000 1155.659 2918.243 1968.932 3797.243 511.914 3626.471 −47.356 

4100 1156.818 2946.793 1992.435 3912.867 508.669 3704.376 −47.193 

4200 1157.900 2974.683 2015.491 4028.604 505.045 3782.356 −47.040 

4300 1158.911 3001.941 2038.116 4144.445 501.024 3860.326 −46.893 

4400 1159.856 3028.595 2060.326 4260.384 496.618 3938.497 −46.755 

4500 1160.742 3054.670 2082.133 4376.414 491.841 4016.836 −46.625 

4600 1161.572 3080.191 2103.554 4492.530 486.637 4095.292 −46.503 

4700 1162.353 3105.180 2124.600 4608.727 481.022 4173.740 −46.385 

4800 1163.087 3129.660 2145.285 4724.999 475.047 4252.428 −46.275 

4900 1163.778 3153.649 2165.620 4841.343 468.631 4331.096 −46.169 

5000 1164.429 3177.167 2185.616 4957.754 461.876 4410.107 −46.071 

959
 
3.472. Dibenzo[a,c]pentacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 216-08-0 

Point Group: C2v 

Length: 18.35 Å 

Width: 11.49 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.597 

Cartesian coordinates:

C -7.8043 0.7086 0.0000 C 1.9308 0.7228 0.0000 H -6.6253 -2.5087 0.0000

C -7.8030 -0.7230 0.0000 C 1.9322 -0.7194 0.0000 H -6.6299 2.4964 0.0000

C -6.6364 -1.4128 0.0000 C 3.2040 1.4399 0.0000 H -4.1695 -2.5067 0.0000

C -6.6390 1.4005 0.0000 C 4.4188 0.7341 0.0000 H -4.1740 2.4989 0.0000

C -5.3748 0.7110 0.0000 C 5.6255 1.4498 0.0000 H -1.7182 -2.5045 0.0000

C -5.3735 -0.7210 0.0000 C 5.6331 2.8339 0.0000 H -1.7228 2.5012 0.0000

C -4.1750 -1.4097 0.0000 C 4.4278 3.5346 0.0000 H 0.7387 -2.4996 0.0000

C -4.1776 1.4019 0.0000 C 3.2290 2.8429 0.0000 H 0.7341 2.5008 0.0000

C -2.9441 0.7097 0.0000 C 4.4202 -0.7259 0.0000 H 6.5751 0.8931 0.0000

C -2.9427 -0.7153 0.0000 C 3.2068 -1.4340 0.0000 H 6.5832 3.3779 0.0000

C -1.7165 -1.4075 0.0000 C 3.2345 -2.8369 0.0000 H 4.4302 4.6294 0.0000

C -1.7191 1.4042 0.0000 C 4.4347 -3.5263 0.0000 H 2.2749 3.3920 0.0000

C -0.5147 0.7133 0.0000 C 5.6387 -2.8232 0.0000 H 2.2816 -3.3880 0.0000

C -0.5134 -0.7144 0.0000 C 5.6283 -1.4392 0.0000 H 4.4393 -4.6211 0.0000

C 0.7429 -1.3974 0.0000 H -8.7678 1.2287 0.0000 H 6.5898 -3.3653 0.0000

C 0.7403 1.3987 0.0000 H -8.7655 -1.2448 0.0000 H 6.5768 -0.8806 0.0000

960
 
Table 3.472: Table of thermodynamic data as a function of temperature for Dibenzo[a,c]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.410 530.398 530.398 ∞

100 127.476 374.375 869.462 −49.509 559.832 615.904 −321.709 

200 247.578 497.499 652.800 −31.060 544.254 678.188 −177.121 

250 317.615 560.210 627.984 −16.943 536.927 712.519 −148.870 

298.15 386.003 622.013 622.013 0.000 530.398 746.947 −130.859 

300 388.600 624.409 622.021 0.717 530.158 748.289 −130.286 

350 456.939 689.496 627.005 21.872 524.142 785.133 −117.172 

400 520.380 754.715 638.895 46.328 518.925 822.773 −107.441 

450 577.907 819.388 655.364 73.811 514.419 861.030 −99.944 

500 629.377 882.993 674.958 104.018 510.528 899.778 −93.997 

600 715.805 1005.692 719.947 171.447 504.256 978.251 −85.163 

700 784.286 1121.376 769.117 246.581 499.758 1057.636 −78.920 

800 839.315 1229.823 820.002 327.857 496.828 1137.538 −74.272 

900 884.243 1331.361 871.240 414.108 495.263 1217.718 −70.673 

1000 921.419 1426.509 922.061 504.448 494.877 1298.022 −67.800 

1100 952.509 1515.830 972.022 598.190 495.447 1378.326 −65.450 

1200 978.727 1599.865 1020.875 694.788 496.813 1458.523 −63.487 

1300 1000.994 1679.108 1068.490 793.804 498.770 1538.593 −61.820 

1400 1020.020 1754.004 1114.805 894.879 501.169 1618.499 −60.386 

1500 1036.370 1824.950 1159.804 997.719 503.917 1698.223 −59.136 

1600 1050.493 1892.298 1203.498 1102.079 506.868 1777.746 −58.036 

1700 1062.754 1956.360 1245.916 1207.755 509.939 1857.053 −57.059 

1800 1073.449 2017.415 1287.094 1314.577 513.045 1936.249 −56.187 

1900 1082.821 2075.710 1327.078 1422.401 516.150 2015.215 −55.401 

2000 1091.069 2131.465 1365.913 1531.104 519.194 2094.047 −54.690 

2100 1098.358 2184.879 1403.649 1640.583 522.088 2172.714 −54.042 

2200 1104.826 2236.127 1440.332 1750.748 524.833 2251.251 −53.450 

2300 1110.586 2285.368 1476.009 1861.524 527.420 2329.664 −52.907 

2400 1115.736 2332.745 1510.726 1972.845 529.772 2407.917 −52.406 

2500 1120.354 2378.386 1544.525 2084.654 531.900 2486.202 −51.945 

2600 1124.511 2422.410 1577.448 2196.901 533.765 2564.277 −51.516 

2700 1128.264 2464.921 1609.535 2309.543 535.371 2642.365 −51.119 

2800 1131.661 2506.016 1640.822 2422.542 536.689 2720.424 −50.749 

2900 1134.747 2545.782 1671.346 2535.865 537.686 2798.382 −50.403 

3000 1137.556 2584.299 1701.139 2649.482 538.410 2876.339 −50.080 

3100 1140.120 2621.642 1730.233 2763.368 538.776 2954.193 −49.777 

3200 1142.466 2657.877 1758.659 2877.499 538.829 3032.121 −49.493 

3300 1144.618 2693.066 1786.444 2991.854 538.549 3110.097 −49.228 

3400 1146.596 2727.266 1813.614 3106.416 537.905 3187.990 −48.976 

3500 1148.419 2760.530 1840.196 3221.168 536.902 3265.888 −48.740 

3600 1150.101 2792.906 1866.212 3336.095 535.564 3343.914 −48.518 

3700 1151.657 2824.439 1891.686 3451.184 533.857 3422.004 −48.309 

3800 1153.098 2855.171 1916.638 3566.423 531.750 3500.076 −48.111 

3900 1154.436 2885.141 1941.089 3681.801 529.291 3578.153 −47.923 

4000 1155.681 2914.384 1965.057 3797.307 526.460 3656.451 −47.747 

4100 1156.839 2942.935 1988.561 3912.934 523.217 3734.741 −47.580 

4200 1157.920 2970.826 2011.618 4028.672 519.595 3813.107 −47.422 

4300 1158.930 2998.084 2034.243 4144.515 515.576 3891.463 −47.271 

4400 1159.875 3024.738 2056.453 4260.456 511.172 3970.020 −47.129 

4500 1160.759 3050.814 2078.261 4376.488 506.397 4048.744 −46.996 

4600 1161.590 3076.335 2099.682 4492.606 501.195 4127.585 −46.869 

4700 1162.369 3101.325 2120.728 4608.805 495.581 4206.419 −46.748 

4800 1163.103 3125.805 2141.413 4725.079 489.608 4285.493 −46.635 

4900 1163.793 3149.794 2161.748 4841.424 483.193 4364.546 −46.526 

5000 1164.444 3173.313 2181.745 4957.836 476.440 4443.943 −46.425 

961
 
3.473. Benzo[a]naphtho[1,2-c]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-45-0 

Point Group: C1 

Length: 18.23 Å 

Width: 11.39 Å 

Breadth: 5.149 Å 

L/B Ratio: 1.601 

Cartesian coordinates:

C -3.8467 -1.1847 -0.3080 C 2.8326 2.8498 0.5115 H -1.5581 -2.6062 -0.3515

C -3.4778 1.5491 0.2289 C 1.5964 2.2831 0.5538 H -0.9086 2.2709 0.5162

C -2.3639 0.6997 0.1520 C 3.9528 2.0694 0.1142 H -5.7614 2.9644 0.3257

C -2.5511 -0.6822 -0.1165 C 3.7966 0.6877 -0.1337 H -8.0438 2.0409 -0.0179

C -1.4107 -1.5291 -0.1714 C 4.9123 0.0014 -0.6856 H -8.3683 -0.3654 -0.4941

C -1.0421 1.1941 0.3251 C 6.1119 0.6294 -0.8945 H -6.4174 -1.8997 -0.6361

C -4.9495 -0.3386 -0.2332 C 6.2756 1.9899 -0.5628 H 2.9757 3.9116 0.7421

C -4.7625 1.0474 0.0405 C 5.2110 2.6984 -0.0748 H 0.7132 2.8961 0.7889

C -5.9150 1.9001 0.1146 C 2.3176 -1.3818 0.1617 H 4.8089 -1.0570 -0.9614

C -7.1617 1.3947 -0.0733 C 1.0188 -1.9160 0.0544 H 6.9545 0.0797 -1.3271

C -7.3489 0.0065 -0.3480 C 0.8326 -3.3080 0.0591 H 7.2484 2.4689 -0.7124

C -6.2836 -0.8325 -0.4258 C 1.8983 -4.1693 0.2380 H 5.3107 3.7631 0.1664

C 0.0538 0.3666 0.2433 C 3.1736 -3.6445 0.4430 H -0.1851 -3.7075 -0.0702

C -0.1415 -1.0354 0.0164 C 3.3733 -2.2761 0.4080 H 1.7414 -5.2526 0.2375

C 1.4143 0.8918 0.3117 H -3.9884 -2.2521 -0.5171 H 4.0170 -4.3162 0.6340

C 2.5176 0.0673 0.1068 H -3.3323 2.6161 0.4378 H 4.3870 -1.8886 0.5794

962
 
Table 3.473: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[1,2­

c]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.200 534.682 534.682 ∞

100 126.751 376.401 870.773 −49.437 564.187 620.057 −323.878 

200 247.207 499.188 654.366 −31.036 548.562 682.158 −178.158 

250 317.358 561.828 629.566 −16.935 541.219 716.407 −149.682 

298.15 385.904 623.599 623.599 0.000 534.682 750.758 −131.527 

300 388.508 625.994 623.606 0.716 534.441 752.097 −130.949 

350 457.018 691.079 628.590 21.871 528.425 788.862 −117.729 

400 520.603 756.319 640.481 46.335 523.216 826.422 −107.917 

450 578.235 821.025 656.954 73.832 518.724 864.598 −100.358 

500 629.772 884.668 676.554 104.057 514.851 903.263 −94.361 

600 716.252 1007.445 721.563 171.529 508.622 981.565 −85.451 

700 784.718 1123.197 770.758 246.707 504.168 1060.771 −79.154 

800 839.705 1231.700 821.668 328.025 501.279 1140.489 −74.465 

900 884.584 1333.280 872.933 414.313 499.750 1220.479 −70.833 

1000 921.713 1428.462 923.777 504.684 499.396 1300.588 −67.934 

1100 952.761 1517.809 973.761 598.453 499.994 1380.696 −65.562 

1200 978.944 1601.865 1022.636 695.075 501.383 1460.694 −63.581 

1300 1001.180 1681.124 1070.270 794.110 503.360 1540.563 −61.899 

1400 1020.181 1756.033 1116.602 895.203 505.777 1620.267 −60.452 

1500 1036.510 1826.989 1161.617 998.058 508.540 1699.788 −59.191 

1600 1050.616 1894.345 1205.325 1102.431 511.504 1779.106 −58.081 

1700 1062.862 1958.414 1247.756 1208.119 514.586 1858.208 −57.095 

1800 1073.544 2019.475 1288.946 1314.951 517.702 1937.199 −56.215 

1900 1082.906 2077.774 1328.941 1422.784 520.817 2015.958 −55.421 

2000 1091.145 2133.534 1367.787 1531.495 523.868 2094.584 −54.704 

2100 1098.426 2186.951 1405.532 1640.981 526.770 2173.044 −54.050 

2200 1104.887 2238.202 1442.223 1751.153 529.521 2251.373 −53.453 

2300 1110.642 2287.445 1477.909 1861.935 532.114 2329.579 −52.905 

2400 1115.787 2334.825 1512.633 1973.261 534.471 2407.624 −52.399 

2500 1120.401 2380.469 1546.439 2085.074 536.604 2485.700 −51.935 

2600 1124.554 2424.494 1579.368 2197.326 538.474 2563.567 −51.502 

2700 1128.303 2467.006 1611.461 2309.972 540.084 2641.447 −51.101 

2800 1131.698 2508.102 1642.754 2422.975 541.406 2719.298 −50.728 

2900 1134.780 2547.870 1673.283 2536.301 542.406 2797.046 −50.379 

3000 1137.587 2586.389 1703.081 2649.922 543.133 2874.794 −50.054 

3100 1140.149 2623.732 1732.181 2763.810 543.502 2952.440 −49.747 

3200 1142.493 2659.968 1760.611 2877.944 543.558 3030.159 −49.461 

3300 1144.644 2695.158 1788.400 2992.302 543.280 3107.925 −49.193 

3400 1146.620 2729.359 1815.574 3106.867 542.639 3185.609 −48.940 

3500 1148.441 2762.623 1842.160 3221.621 541.638 3263.298 −48.701 

3600 1150.122 2795.000 1868.180 3336.551 540.302 3341.115 −48.477 

3700 1151.677 2826.533 1893.657 3451.642 538.597 3418.995 −48.267 

3800 1153.117 2857.266 1918.613 3566.882 536.493 3496.857 −48.067 

3900 1154.454 2887.236 1943.066 3682.262 534.035 3574.725 −47.877 

4000 1155.698 2916.480 1967.038 3797.770 531.206 3652.813 −47.700 

4100 1156.855 2945.032 1990.544 3913.398 527.965 3730.894 −47.531 

4200 1157.935 2972.922 2013.604 4029.138 524.344 3809.050 −47.371 

4300 1158.944 3000.181 2036.231 4144.983 520.327 3887.197 −47.219 

4400 1159.888 3026.835 2058.443 4260.925 515.924 3965.544 −47.076 

4500 1160.773 3052.911 2080.254 4376.959 511.151 4044.058 −46.941 

4600 1161.602 3078.433 2101.677 4493.078 505.950 4122.690 −46.814 

4700 1162.381 3103.423 2122.726 4609.277 500.337 4201.313 −46.691 

4800 1163.114 3127.903 2143.413 4725.553 494.365 4280.178 −46.577 

4900 1163.804 3151.893 2163.750 4841.899 487.952 4359.021 −46.467 

5000 1164.455 3175.411 2183.749 4958.312 481.200 4438.208 −46.365 

963
 
3.474. Benzo[p]naphtho[2,1-b]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-56-3 

Point Group: C1 

Length: 16.43 Å 

Width: 11.76 Å 

Breadth: 5.037 Å 

L/B Ratio: 1.397 

Cartesian coordinates:

C 6.3864 -1.9523 -0.0455 C -2.1532 -2.9076 -0.4587 H 3.0531 -2.6220 -0.3858

C 6.3240 -0.5927 0.1712 C -1.0191 -2.1581 -0.4633 H 5.2706 -3.7690 -0.4180

C 3.9855 -2.0577 -0.2301 C -2.3099 1.3562 -0.1702 H 5.9459 2.0330 0.5740

C 5.2097 -2.6893 -0.2472 C -1.1092 2.0817 -0.0417 H 3.7603 3.2104 0.6086

C 3.8990 -0.6682 -0.0110 C -1.1345 3.4884 -0.0617 H 1.3296 3.1657 0.3888

C 5.0791 0.0681 0.1915 C -2.3106 4.1759 -0.2772 H 1.4600 -1.7667 -0.3378

C 5.0078 1.4880 0.4178 C -3.4894 3.4615 -0.5042 H -2.1222 -3.9819 -0.6730

C 3.8176 2.1294 0.4367 C -3.4832 2.0817 -0.4538 H -0.0421 -2.6293 -0.6501

C 2.6212 0.0156 0.0105 C -3.3973 -2.3038 -0.1214 H -0.1912 4.0367 0.0852

C 2.5878 1.4098 0.2307 C -3.4665 -0.9122 0.1083 H -2.3208 5.2704 -0.2894

C 1.3579 2.0747 0.2366 C -4.6939 -0.4023 0.6095 H -4.4177 3.9984 -0.7255

C 1.4187 -0.6730 -0.1746 C -5.7903 -1.2066 0.7834 H -4.4217 1.5437 -0.6456

C 0.1888 -0.0167 -0.1478 C -5.7294 -2.5781 0.4659 H -4.7660 0.6610 0.8761

C 0.1631 1.3848 0.0381 C -4.5489 -3.1180 0.0296 H -6.7232 -0.7895 1.1770

C -1.0641 -0.7504 -0.2444 H 7.3537 -2.4649 -0.0612 H -6.6218 -3.2006 0.5856

C -2.2894 -0.1023 -0.0970 H 7.2408 -0.0134 0.3295 H -4.4734 -4.1876 -0.1977

964
 
Table 3.474: Table of thermodynamic data as a function of temperature for Benzo[p]naphtho[2,1­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.140 510.023 510.023 ∞

100 127.010 375.726 869.476 −49.375 539.590 595.528 −311.065 

200 246.849 498.506 653.396 −30.978 523.961 657.693 −171.768 

250 316.751 561.037 628.644 −16.902 516.593 691.979 −144.578 

298.15 385.161 622.688 622.688 0.000 510.023 726.370 −127.254 

300 387.761 625.078 622.695 0.715 509.781 727.711 −126.703 

350 456.225 690.044 627.669 21.831 503.726 764.526 −114.097 

400 519.823 755.178 639.539 46.256 498.478 802.140 −104.747 

450 577.497 819.795 655.985 73.714 493.947 840.375 −97.546 

500 629.086 883.362 675.555 103.904 490.039 879.104 −91.837 

600 715.665 1006.024 720.503 171.313 483.747 957.542 −83.360 

700 784.209 1121.691 769.640 246.436 479.238 1036.895 −77.372 

800 839.255 1230.130 820.498 327.706 476.301 1116.766 −72.916 

900 884.178 1331.660 871.715 413.951 474.730 1196.916 −69.466 

1000 921.344 1426.801 922.517 504.284 474.337 1277.190 −66.712 

1100 952.422 1516.115 972.463 598.017 474.899 1357.466 −64.459 

1200 978.632 1600.142 1021.303 694.606 476.256 1437.634 −62.577 

1300 1000.892 1679.377 1068.906 793.612 478.203 1517.677 −60.980 

1400 1019.916 1754.265 1115.210 894.677 480.592 1597.556 −59.604 

1500 1036.265 1825.204 1160.200 997.506 483.329 1677.255 −58.406 

1600 1050.389 1892.545 1203.885 1101.856 486.270 1756.752 −57.351 

1700 1062.652 1956.601 1246.294 1207.522 489.330 1836.035 −56.413 

1800 1073.350 2017.650 1287.464 1314.334 492.426 1915.208 −55.577 

1900 1082.725 2075.939 1327.440 1422.148 495.522 1994.150 −54.822 

2000 1090.977 2131.690 1366.269 1530.842 498.556 2072.959 −54.139 

2100 1098.270 2185.099 1403.999 1640.311 501.441 2151.604 −53.517 

2200 1104.742 2236.343 1440.676 1750.468 504.177 2230.119 −52.949 

2300 1110.506 2285.580 1476.347 1861.236 506.756 2308.511 −52.427 

2400 1115.659 2332.954 1511.058 1972.549 509.100 2386.743 −51.945 

2500 1120.282 2378.593 1544.853 2084.350 511.221 2465.007 −51.502 

2600 1124.442 2422.613 1577.771 2196.590 513.079 2543.062 −51.090 

2700 1128.198 2465.122 1609.853 2309.225 514.678 2621.130 −50.708 

2800 1131.599 2506.214 1641.136 2422.218 515.990 2699.169 −50.353 

2900 1134.687 2545.978 1671.656 2535.535 516.981 2777.106 −50.020 

3000 1137.499 2584.494 1701.445 2649.146 517.699 2855.044 −49.710 

3100 1140.066 2621.835 1730.536 2763.026 518.059 2932.879 −49.418 

3200 1142.415 2658.068 1758.958 2877.152 518.107 3010.788 −49.145 

3300 1144.569 2693.256 1786.740 2991.503 517.822 3088.744 −48.890 

3400 1146.550 2727.454 1813.907 3106.060 517.173 3166.619 −48.648 

3500 1148.374 2760.717 1840.486 3220.808 516.166 3244.498 −48.420 

3600 1150.058 2793.091 1866.500 3335.730 514.823 3322.506 −48.207 

3700 1151.616 2824.623 1891.970 3450.815 513.112 3400.577 −48.007 

3800 1153.059 2855.354 1916.920 3566.050 511.002 3478.630 −47.816 

3900 1154.399 2885.323 1941.368 3681.423 508.539 3556.689 −47.636 

4000 1155.645 2914.566 1965.334 3796.926 505.704 3634.969 −47.467 

4100 1156.805 2943.116 1988.836 3912.550 502.458 3713.241 −47.306 

4200 1157.887 2971.005 2011.890 4028.285 498.832 3791.588 −47.154 

4300 1158.898 2998.263 2034.513 4144.125 494.810 3869.927 −47.009 

4400 1159.844 3024.916 2056.721 4260.062 490.402 3948.466 −46.873 

4500 1160.730 3050.992 2078.527 4376.092 485.625 4027.172 −46.745 

4600 1161.562 3076.512 2099.946 4492.207 480.420 4105.996 −46.624 

4700 1162.342 3101.502 2120.990 4608.402 474.803 4184.812 −46.508 

4800 1163.077 3125.981 2141.674 4724.674 468.828 4263.868 −46.399 

4900 1163.768 3149.970 2162.007 4841.016 462.410 4342.904 −46.295 

5000 1164.420 3173.487 2182.002 4957.426 455.655 4422.283 −46.198 

965
 
3.475. Benzo[p]naphtho[1,2-b]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-55-2 

Point Group: C1 

Length: 17.87 Å 

Width: 11.15 Å 

Breadth: 5.174 Å 

L/B Ratio: 1.604 

Cartesian coordinates:

C -6.4001 0.8001 -0.2319 C 3.2574 2.6587 0.4249 H -6.3580 -2.5731 -0.6408

C -6.8695 -0.4810 -0.4267 C 1.9371 2.3410 0.4868 H -3.9038 -2.1786 -0.3931

C -5.9740 -1.5595 -0.4859 C 4.2058 1.6661 0.0494 H -2.8152 3.6241 0.4031

C -4.6202 -1.3438 -0.3499 C 3.7870 0.3337 -0.1588 H -5.2470 3.1924 0.1569

C -5.0178 1.0374 -0.0910 C 4.7447 -0.5657 -0.6987 H -2.1277 -1.8690 -0.1817

C -4.1191 -0.0417 -0.1508 C 6.0411 -0.1841 -0.9291 H -0.5249 2.8103 0.4600

C -3.1957 2.6080 0.2477 C 6.4645 1.1269 -0.6336 H 3.6032 3.6798 0.6222

C -4.5205 2.3728 0.1135 C 5.5583 2.0384 -0.1609 H 1.1884 3.1177 0.7043

C -2.2439 1.5290 0.1893 C 1.9408 -1.4037 0.2049 H 4.4390 -1.5906 -0.9493

C -2.6989 0.2069 -0.0063 C 0.5606 -1.6768 0.1361 H 6.7586 -0.8956 -1.3512

C -1.7648 -0.8320 -0.0465 C 0.1056 -3.0076 0.1804 H 7.5095 1.4077 -0.7990

C -0.8732 1.7751 0.3163 C 0.9853 -4.0542 0.3622 H 5.8615 3.0704 0.0502

C 0.0592 0.7394 0.2546 C 2.3455 -3.7839 0.5297 H -0.9736 -3.2012 0.0804

C -0.4002 -0.5881 0.0932 C 2.8077 -2.4849 0.4552 H 0.6224 -5.0865 0.3936

C 1.4902 1.0019 0.2901 H -7.0964 1.6451 -0.1846 H 3.0441 -4.6044 0.7236

C 2.4143 -0.0256 0.1066 H -7.9433 -0.6645 -0.5363 H 3.8807 -2.2990 0.6004

966
 
Table 3.475: Table of thermodynamic data as a function of temperature for Benzo[p]naphtho[1,2­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.003 510.016 510.016 ∞

100 126.564 374.597 867.362 −49.277 539.681 595.732 −311.172 

200 246.355 497.058 651.687 −30.926 524.006 658.028 −171.856 

250 316.216 559.474 626.975 −16.875 516.613 692.389 −144.664 

298.15 384.596 621.028 621.028 0.000 510.016 726.858 −127.340 

300 387.196 623.415 621.035 0.714 509.773 728.202 −126.789 

350 455.646 688.293 626.003 21.801 503.689 765.102 −114.183 

400 519.247 753.350 637.857 46.197 498.412 802.806 −104.833 

450 576.937 817.899 654.283 73.627 493.853 841.134 −97.634 

500 628.552 881.409 673.831 103.789 489.917 879.959 −91.927 

600 715.191 1003.978 718.732 171.148 483.575 958.598 −83.452 

700 783.797 1119.577 767.825 246.227 479.022 1038.158 −77.467 

800 838.898 1227.965 818.642 327.458 476.046 1118.244 −73.012 

900 883.869 1329.456 869.822 413.670 474.442 1198.612 −69.564 

1000 921.074 1424.566 920.592 503.974 474.020 1279.108 −66.812 

1100 952.186 1513.856 970.508 597.682 474.557 1359.608 −64.561 

1200 978.424 1597.863 1019.323 694.249 475.892 1440.004 −62.680 

1300 1000.708 1677.083 1066.902 793.235 477.819 1520.275 −61.084 

1400 1019.752 1751.958 1113.185 894.283 480.191 1600.385 −59.710 

1500 1036.118 1822.886 1158.155 997.096 482.912 1680.314 −58.513 

1600 1050.257 1890.218 1201.823 1101.432 485.839 1760.044 −57.458 

1700 1062.532 1954.266 1244.216 1207.086 488.887 1839.560 −56.522 

1800 1073.241 2015.309 1285.372 1313.886 491.971 1918.967 −55.686 

1900 1082.626 2073.593 1325.335 1421.690 495.057 1998.143 −54.932 

2000 1090.886 2129.339 1364.152 1530.374 498.081 2077.187 −54.249 

2100 1098.187 2182.744 1401.870 1639.835 500.958 2156.068 −53.628 

2200 1104.665 2233.984 1438.536 1749.984 503.686 2234.818 −53.060 

2300 1110.436 2283.218 1474.198 1860.745 506.258 2313.446 −52.539 

2400 1115.594 2330.589 1508.901 1972.051 508.595 2391.914 −52.058 

2500 1120.221 2376.225 1542.686 2083.846 510.710 2470.415 −51.615 

2600 1124.386 2420.243 1575.597 2196.080 512.562 2548.707 −51.203 

2700 1128.146 2462.750 1607.672 2308.710 514.156 2627.012 −50.822 

2800 1131.550 2503.840 1638.948 2421.697 515.462 2705.288 −50.467 

2900 1134.641 2543.603 1669.461 2535.009 516.448 2783.463 −50.135 

3000 1137.456 2582.117 1699.245 2648.616 517.162 2861.639 −49.825 

3100 1140.025 2619.456 1728.330 2762.492 517.518 2939.711 −49.533 

3200 1142.377 2655.688 1756.746 2876.614 517.562 3017.858 −49.260 

3300 1144.533 2690.875 1784.523 2990.961 517.273 3096.053 −49.005 

3400 1146.516 2725.072 1811.685 3105.515 516.621 3174.165 −48.764 

3500 1148.342 2758.334 1838.260 3220.259 515.610 3252.282 −48.537 

3600 1150.028 2790.707 1864.269 3335.179 514.265 3330.529 −48.324 

3700 1151.587 2822.238 1889.736 3450.260 512.550 3408.838 −48.123 

3800 1153.032 2852.969 1914.681 3565.492 510.437 3487.130 −47.933 

3900 1154.373 2882.937 1939.126 3680.863 507.971 3565.428 −47.753 

4000 1155.620 2912.179 1963.088 3796.364 505.134 3643.946 −47.584 

4100 1156.781 2940.729 1986.586 3911.984 501.885 3722.457 −47.424 

4200 1157.865 2968.617 2009.637 4027.717 498.257 3801.043 −47.272 

4300 1158.877 2995.874 2032.257 4143.555 494.233 3879.621 −47.127 

4400 1159.824 3022.527 2054.461 4259.491 489.823 3958.399 −46.991 

4500 1160.711 3048.602 2076.265 4375.518 485.044 4037.343 −46.863 

4600 1161.543 3074.122 2097.681 4491.631 479.837 4116.406 −46.742 

4700 1162.324 3099.111 2118.723 4607.825 474.218 4195.461 −46.626 

4800 1163.059 3123.590 2139.404 4724.094 468.241 4274.757 −46.518 

4900 1163.751 3147.579 2159.735 4840.435 461.822 4354.031 −46.414 

5000 1164.404 3171.096 2179.728 4956.843 455.065 4433.649 −46.317 

967
 
3.476. Benzo[a]hexaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-79-0 

Point Group: Cs 

Length: 18.18 Å 

Width: 11.32 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.606 

Cartesian coordinates:

C 6.6973 -2.5791 0.0000 C -1.0425 1.1636 0.0000 H 7.3153 0.7887 0.0000

C 7.4228 -1.3497 0.0000 C -1.7046 2.4162 0.0000 H 4.7735 -3.5188 0.0000

C 6.7670 -0.1602 0.0000 C -3.0938 2.4652 0.0000 H 5.2002 2.0380 0.0000

C 5.3390 -2.5801 0.0000 C -1.7962 -0.0038 0.0000 H 2.6572 -2.2710 0.0000

C 4.6079 -1.3447 0.0000 C -3.1972 0.0352 0.0000 H 3.0860 3.2832 0.0000

C 5.3321 -0.1174 0.0000 C -3.8516 1.2850 0.0000 H 0.5334 -1.0205 0.0000

C 4.6441 1.0924 0.0000 C -5.2897 1.3358 0.0000 H 1.0045 4.5346 0.0000

C 3.2162 -1.3272 0.0000 C -6.0246 0.2001 0.0000 H -1.4710 4.5882 0.0000

C 2.5189 -0.1097 0.0000 C -3.9866 -1.1791 0.0000 H -3.6066 3.4352 0.0000

C 3.2412 1.1147 0.0000 C -5.3894 -1.0906 0.0000 H -1.2846 -0.9857 0.0000

C 2.5217 2.3422 0.0000 C -6.1613 -2.2708 0.0000 H -5.7714 2.3204 0.0000

C 1.0973 -0.0734 0.0000 C -5.5467 -3.5036 0.0000 H -7.1202 0.2362 0.0000

C 0.4157 1.1200 0.0000 C -4.1460 -3.5943 0.0000 H -7.2547 -2.1953 0.0000

C 1.1474 2.3547 0.0000 C -3.3783 -2.4511 0.0000 H -6.1465 -4.4196 0.0000

C 0.4194 3.6074 0.0000 H 7.2594 -3.5187 0.0000 H -3.6684 -4.5795 0.0000

C -0.9261 3.6370 0.0000 H 8.5170 -1.3875 0.0000 H -2.2786 -2.5044 0.0000

968
 
Table 3.476: Table of thermodynamic data as a function of temperature for Benzo[a]hexaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.211 502.134 502.134 ∞

100 125.965 378.880 873.259 −49.438 531.638 587.260 −306.747 

200 247.293 501.354 656.735 −31.076 515.974 649.137 −169.534 

250 317.807 564.055 631.900 −16.961 508.645 683.276 −142.760 

298.15 386.533 625.922 625.922 0.000 502.134 717.517 −125.703 

300 389.141 628.321 625.930 0.717 501.894 718.852 −125.161 

350 457.698 693.509 630.921 21.906 495.912 755.498 −112.750 

400 521.255 758.838 642.830 46.403 490.736 792.934 −103.544 

450 578.830 823.618 659.327 73.931 486.275 830.982 −96.456 

500 630.306 887.320 678.952 104.184 482.430 869.517 −90.836 

600 716.695 1010.186 724.011 171.705 476.250 947.548 −82.490 

700 785.121 1126.003 773.253 246.925 471.838 1026.477 −76.595 

800 840.097 1234.559 824.206 328.282 468.988 1105.911 −72.207 

900 884.978 1336.185 875.508 414.609 467.499 1185.613 −68.810 

1000 922.110 1431.409 926.388 505.021 467.184 1265.430 −66.098 

1100 953.157 1520.794 976.404 598.829 467.822 1345.241 −63.879 

1200 979.334 1604.884 1025.309 695.490 469.251 1424.939 −62.025 

1300 1001.561 1684.174 1072.970 794.564 471.266 1504.504 −60.450 

1400 1020.549 1759.110 1119.329 895.694 473.720 1583.902 −59.095 

1500 1036.862 1830.091 1164.368 998.585 476.519 1663.113 −57.914 

1600 1050.952 1897.469 1208.099 1102.993 479.518 1742.120 −56.873 

1700 1063.181 1961.558 1250.551 1208.714 482.633 1820.909 −55.949 

1800 1073.846 2022.637 1291.761 1315.577 485.780 1899.585 −55.123 

1900 1083.191 2080.953 1331.774 1423.439 488.924 1978.027 −54.379 

2000 1091.414 2136.727 1370.638 1532.178 492.003 2056.333 −53.705 

2100 1098.680 2190.156 1408.399 1641.690 494.931 2134.474 −53.091 

2200 1105.126 2241.419 1445.107 1751.886 497.706 2212.482 −52.530 

2300 1110.868 2290.672 1480.807 1862.691 500.322 2290.365 −52.015 

2400 1115.999 2338.061 1515.545 1974.040 502.701 2368.087 −51.539 

2500 1120.602 2383.713 1549.364 2085.874 504.856 2445.840 −51.102 

2600 1124.743 2427.746 1582.306 2198.144 506.744 2523.382 −50.694 

2700 1128.482 2470.266 1614.410 2310.809 508.373 2600.936 −50.317 

2800 1131.867 2511.368 1645.715 2423.829 509.712 2678.460 −49.966 

2900 1134.941 2551.141 1676.254 2537.172 510.729 2755.882 −49.638 

3000 1137.739 2589.665 1706.063 2650.808 511.472 2833.303 −49.331 

3100 1140.293 2627.014 1735.171 2764.712 511.856 2910.620 −49.043 

3200 1142.630 2663.254 1763.611 2878.859 511.925 2988.011 −48.773 

3300 1144.774 2698.448 1791.408 2993.231 511.661 3065.448 −48.521 

3400 1146.744 2732.653 1818.591 3107.808 511.032 3142.804 −48.282 

3500 1148.559 2765.920 1845.185 3222.575 510.044 3220.162 −48.057 

3600 1150.234 2798.300 1871.213 3337.515 508.719 3297.650 −47.847 

3700 1151.784 2829.837 1896.697 3452.617 507.025 3375.200 −47.648 

3800 1153.219 2860.572 1921.659 3567.868 504.931 3452.732 −47.460 

3900 1154.552 2890.545 1946.120 3683.258 502.484 3530.268 −47.282 

4000 1155.791 2919.792 1970.098 3798.776 499.664 3608.026 −47.115 

4100 1156.945 2948.345 1993.610 3914.413 496.432 3685.775 −46.956 

4200 1158.021 2976.238 2016.676 4030.162 492.820 3763.599 −46.806 

4300 1159.026 3003.499 2039.309 4146.015 488.811 3841.415 −46.663 

4400 1159.967 3030.155 2061.527 4261.965 484.416 3919.430 −46.529 

4500 1160.848 3056.233 2083.342 4378.006 479.650 3997.612 −46.402 

4600 1161.675 3081.756 2104.771 4494.133 474.457 4075.911 −46.282 

4700 1162.451 3106.748 2125.824 4610.340 468.852 4154.203 −46.168 

4800 1163.181 3131.229 2146.516 4726.622 462.887 4232.734 −46.061 

4900 1163.869 3155.220 2166.858 4842.974 456.479 4311.245 −45.957 

5000 1164.517 3178.740 2186.861 4959.394 449.734 4390.099 −45.862 

969
 
3.477. Phenanthro[1,2-a]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-63-2 

Point Group: C1 

Length: 18.32 Å 

Width: 11.09 Å 

Breadth: 5.086 Å 

L/B Ratio: 1.653 

Cartesian coordinates:

C 4.7833 3.1539 0.3875 C -0.9894 -2.4082 0.2334 H -7.1304 -0.7189 0.3638

C 3.9153 2.0400 0.3465 C -0.2222 -1.2040 0.0551 H -4.5352 3.4289 -0.6776

C 4.3947 0.7916 -0.0833 C -2.3642 -2.3683 0.3128 H -5.0369 -2.0031 0.4685

C 5.7526 0.6802 -0.4619 C -3.0697 -1.1482 0.1604 H -2.4421 2.1530 -0.5507

C 6.5853 1.7731 -0.4197 C -2.3303 0.0312 -0.1183 H -2.9362 -3.2916 0.4703

C 6.0977 3.0211 0.0075 C -0.9130 -0.0325 -0.1720 H -0.3764 0.8998 -0.4014

C 3.4961 -0.3406 -0.1279 C -4.4711 -1.0900 0.2464 H -0.9202 -4.5873 0.4066

C 2.1292 -0.1788 0.1661 C -5.1390 0.1127 0.0505 H 1.5159 -4.7300 -0.0525

C 1.7043 1.1003 0.6628 C -4.3985 1.2960 -0.2441 H 3.5902 -3.7238 -0.5607

C 2.5484 2.1566 0.7542 C -3.0122 1.2432 -0.3254 H 5.0699 -1.7270 -0.6903

C 4.0031 -1.6255 -0.4392 C -6.5709 0.1952 0.1350 H 2.2025 3.1192 1.1487

C 3.1868 -2.7193 -0.3871 C -7.2079 1.3772 -0.0645 H 0.6655 1.2161 1.0016

C 1.8042 -2.5666 -0.1244 C -6.4667 2.5615 -0.3621 H 6.1291 -0.2999 -0.7916

C 1.2386 -1.2960 0.0369 C -5.1125 2.5258 -0.4494 H 7.6345 1.6794 -0.7182

C 1.0058 -3.7614 0.0092 H -7.0155 3.4961 -0.5177 H 6.7733 3.8822 0.0353

C -0.3176 -3.6863 0.2437 H -8.2988 1.4455 -0.0014 H 4.3945 4.1211 0.7257

970
 
Table 3.477: Table of thermodynamic data as a function of temperature for Phenanthro[1,2­

a]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.986 531.613 531.613 ∞

100 124.966 374.798 868.021 −49.322 561.233 617.263 −322.419 

200 246.768 496.729 651.910 −31.036 545.493 679.581 −177.485 

250 317.409 559.328 627.103 −16.944 538.141 713.954 −149.169 

298.15 386.198 621.132 621.132 0.000 531.613 748.424 −131.118 

300 388.808 623.529 621.139 0.717 531.373 749.768 −130.543 

350 457.409 688.669 626.127 21.890 525.375 786.655 −117.399 

400 521.004 753.962 638.028 46.374 520.186 824.334 −107.645 

450 578.611 818.714 654.515 73.890 515.713 862.627 −100.129 

500 630.114 882.395 674.129 104.133 511.858 901.407 −94.167 

600 716.533 1005.229 719.168 171.636 505.660 979.933 −85.309 

700 784.963 1121.021 768.392 246.840 501.232 1059.359 −79.049 

800 839.934 1229.555 819.328 328.182 498.367 1139.292 −74.387 

900 884.804 1331.162 870.616 414.492 496.861 1219.495 −70.776 

1000 921.929 1426.367 921.482 504.885 496.528 1299.815 −67.894 

1100 952.971 1515.735 971.485 598.675 497.147 1380.132 −65.536 

1200 979.148 1599.808 1020.377 695.317 498.557 1460.336 −63.565 

1300 1001.376 1679.083 1068.027 794.373 500.554 1540.410 −61.893 

1400 1020.369 1754.006 1114.374 895.485 502.990 1620.317 −60.454 

1500 1036.689 1824.975 1159.403 998.358 505.771 1700.040 −59.199 

1600 1050.785 1892.342 1203.124 1102.749 508.753 1779.559 −58.095 

1700 1063.022 1956.421 1245.567 1208.453 511.851 1858.861 −57.115 

1800 1073.696 2017.491 1286.768 1315.301 514.983 1938.050 −56.240 

1900 1083.048 2075.799 1326.773 1423.148 518.112 2017.008 −55.450 

2000 1091.279 2131.566 1365.629 1531.873 521.177 2095.830 −54.736 

2100 1098.552 2184.989 1403.383 1641.372 524.092 2174.487 −54.086 

2200 1105.006 2236.245 1440.083 1751.556 526.855 2253.012 −53.492 

2300 1110.754 2285.494 1475.777 1862.350 529.460 2331.413 −52.947 

2400 1115.892 2332.878 1510.508 1973.687 531.828 2409.653 −52.444 

2500 1120.500 2378.526 1544.322 2085.511 533.972 2487.924 −51.981 

2600 1124.647 2422.555 1577.258 2197.771 535.850 2565.985 −51.550 

2700 1128.391 2465.071 1609.357 2310.427 537.470 2644.059 −51.151 

2800 1131.781 2506.170 1640.656 2423.438 538.800 2722.103 −50.780 

2900 1134.859 2545.940 1671.191 2536.772 539.808 2800.044 −50.433 

3000 1137.662 2584.462 1700.995 2650.401 540.544 2877.985 −50.109 

3100 1140.220 2621.808 1730.099 2764.297 540.920 2955.823 −49.804 

3200 1142.561 2658.046 1758.534 2878.437 540.982 3033.735 −49.520 

3300 1144.708 2693.238 1786.328 2992.802 540.711 3111.693 −49.253 

3400 1146.681 2727.440 1813.507 3107.373 540.076 3189.569 −49.001 

3500 1148.499 2760.706 1840.097 3222.133 539.081 3267.449 −48.763 

3600 1150.177 2793.084 1866.121 3337.068 537.751 3345.458 −48.540 

3700 1151.729 2824.619 1891.602 3452.165 536.052 3423.530 −48.331 

3800 1153.167 2855.353 1916.561 3567.410 533.952 3501.584 −48.132 

3900 1154.502 2885.325 1941.019 3682.795 531.500 3579.642 −47.943 

4000 1155.743 2914.570 1964.993 3798.308 528.675 3657.922 −47.767 

4100 1156.899 2943.123 1988.503 3913.940 525.438 3736.194 −47.599 

4200 1157.977 2971.014 2011.566 4029.685 521.822 3814.540 −47.440 

4300 1158.985 2998.274 2034.197 4145.533 517.809 3892.878 −47.288 

4400 1159.927 3024.930 2056.412 4261.480 513.410 3971.415 −47.146 

4500 1160.810 3051.006 2078.225 4377.517 508.640 4050.120 −47.012 

4600 1161.638 3076.529 2099.651 4493.640 503.443 4128.942 −46.885 

4700 1162.416 3101.520 2120.702 4609.843 497.834 4207.756 −46.763 

4800 1163.147 3126.000 2141.392 4726.121 491.865 4286.811 −46.649 

4900 1163.836 3149.991 2161.731 4842.471 485.455 4365.844 −46.540 

5000 1164.485 3173.510 2181.733 4958.887 478.706 4445.221 −46.438 

971
 
3.478. Phenanthro[9,10-b]chrysene
 

Other names: Phenanthro[1,2-b]triphenylene 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 80277-95-8 

Point Group: Cs 

Length: 17.99 Å 

Width: 11.15 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.614 

Cartesian coordinates:

C 4.6050 -3.3860 0.0000 C -0.8469 0.1296 0.0000 H 1.2084 -3.1252 0.0000

C 4.9295 -2.0426 0.0000 C -0.5074 1.4988 0.0000 H 3.0073 -4.8428 0.0000

C 2.2669 -2.8227 0.0000 C -1.5473 2.4845 0.0000 H 6.4070 0.0008 0.0000

C 3.2648 -3.7788 0.0000 C -2.8512 2.1112 0.0000 H 7.0021 2.4153 0.0000

C 2.5793 -1.4526 0.0000 C -2.2384 -0.2548 0.0000 H 5.2070 4.1397 0.0000

C 3.9274 -1.0576 0.0000 C -3.2273 0.7286 0.0000 H 2.8180 3.4476 0.0000

C 3.2609 1.3310 0.0000 C -3.9198 -2.0058 0.0000 H 1.1067 2.9480 0.0000

C 4.2740 0.3577 0.0000 C -2.6128 -1.6337 0.0000 H -0.0830 -1.8967 0.0000

C 5.6178 0.7682 0.0000 C -4.9546 -1.0203 0.0000 H -1.2638 3.5431 0.0000

C 5.9508 2.1095 0.0000 C -4.6150 0.3456 0.0000 H -3.6583 2.8600 0.0000

C 4.9437 3.0771 0.0000 C -5.6544 1.3078 0.0000 H -4.2035 -3.0644 0.0000

C 3.6170 2.6903 0.0000 C -6.9700 0.9178 0.0000 H -1.8072 -2.3842 0.0000

C 1.5221 -0.4492 0.0000 C -7.3058 -0.4506 0.0000 H -5.3795 2.3736 0.0000

C 1.8596 0.9299 0.0000 C -6.3179 -1.4034 0.0000 H -7.7692 1.6662 0.0000

C 0.8450 1.8774 0.0000 H 5.3960 -4.1430 0.0000 H -8.3605 -0.7442 0.0000

C 0.1854 -0.8229 0.0000 H 5.9840 -1.7267 0.0000 H -6.5702 -2.4699 0.0000

972
 
Table 3.478: Table of thermodynamic data as a function of temperature for Phenanthro[9,10­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.281 484.960 484.960 ∞

100 127.910 382.057 875.152 −49.310 514.592 569.897 −297.678 

200 246.438 504.979 659.476 −30.899 498.977 631.414 −164.905 

250 315.929 567.373 634.789 −16.854 491.578 665.380 −139.021 

298.15 384.013 628.850 628.850 0.000 484.960 699.470 −122.542 

300 386.603 631.234 628.858 0.713 484.716 700.799 −122.017 

350 454.823 696.002 633.817 21.765 478.597 737.311 −110.035 

400 518.270 760.938 645.651 46.115 473.274 774.632 −101.155 

450 575.870 825.366 662.047 73.494 468.664 812.584 −94.320 

500 627.443 888.761 681.559 103.601 464.673 851.039 −88.906 

600 714.089 1011.127 726.380 170.848 458.219 928.953 −80.871 

700 782.758 1126.561 775.389 245.820 453.559 1007.807 −75.202 

800 837.939 1234.815 826.126 326.952 450.484 1087.201 −70.985 

900 882.991 1336.198 877.229 413.072 448.788 1166.890 −67.723 

1000 920.274 1431.220 927.928 503.292 448.282 1246.716 −65.120 

1100 951.457 1520.437 977.779 596.924 448.742 1326.555 −62.992 

1200 977.760 1604.384 1026.533 693.421 450.008 1406.295 −61.213 

1300 1000.102 1683.552 1074.057 792.344 451.872 1485.917 −59.704 

1400 1019.199 1758.385 1120.290 893.333 454.185 1565.382 −58.404 

1500 1035.612 1829.276 1165.213 996.094 456.854 1644.671 −57.271 

1600 1049.793 1896.577 1208.838 1100.381 459.732 1723.763 −56.274 

1700 1062.106 1960.598 1251.192 1205.990 462.735 1802.645 −55.387 

1800 1072.849 2021.617 1292.312 1312.750 465.779 1881.419 −54.596 

1900 1082.265 2079.881 1332.241 1420.516 468.827 1959.966 −53.882 

2000 1090.552 2135.609 1371.026 1529.166 471.817 2038.382 −53.236 

2100 1097.878 2188.998 1408.715 1638.595 474.662 2116.636 −52.647 

2200 1104.378 2240.224 1445.355 1748.714 477.360 2194.762 −52.109 

2300 1110.169 2289.446 1480.991 1859.447 479.903 2272.767 −51.615 

2400 1115.345 2336.806 1515.670 1970.727 482.215 2350.613 −51.159 

2500 1119.989 2382.432 1549.433 2082.498 484.306 2428.492 −50.740 

2600 1124.168 2426.442 1582.323 2194.709 486.135 2506.164 −50.348 

2700 1127.942 2468.940 1614.378 2307.318 487.708 2583.849 −49.987 

2800 1131.359 2510.024 1645.636 2420.286 488.995 2661.507 −49.650 

2900 1134.462 2549.780 1676.132 2533.579 489.962 2739.064 −49.335 

3000 1137.287 2588.288 1705.898 2647.169 490.659 2816.622 −49.041 

3100 1139.866 2625.622 1734.968 2761.028 490.998 2894.078 −48.764 

3200 1142.226 2661.849 1763.370 2875.135 491.027 2971.608 −48.506 

3300 1144.391 2697.031 1791.132 2989.467 490.723 3049.187 −48.264 

3400 1146.381 2731.224 1818.281 3104.007 490.057 3126.684 −48.035 

3500 1148.214 2764.482 1844.843 3218.738 489.033 3204.186 −47.819 

3600 1149.906 2796.852 1870.840 3333.645 487.675 3281.818 −47.617 

3700 1151.471 2828.380 1896.295 3448.715 485.949 3359.513 −47.427 

3800 1152.922 2859.107 1921.230 3563.935 483.824 3437.191 −47.247 

3900 1154.268 2889.073 1945.663 3679.296 481.348 3514.875 −47.075 

4000 1155.520 2918.312 1969.616 3794.786 478.500 3592.779 −46.916 

4100 1156.686 2946.859 1993.104 3910.397 475.242 3670.678 −46.764 

4200 1157.773 2974.746 2016.146 4026.120 471.604 3748.651 −46.620 

4300 1158.789 3002.001 2038.757 4141.949 467.571 3826.615 −46.483 

4400 1159.740 3028.652 2060.953 4257.876 463.153 3904.781 −46.355 

4500 1160.630 3054.725 2082.748 4373.895 458.365 3983.113 −46.234 

4600 1161.466 3080.243 2104.156 4490.000 453.150 4061.564 −46.120 

4700 1162.250 3105.231 2125.191 4606.187 447.525 4140.007 −46.010 

4800 1162.988 3129.708 2145.864 4722.449 441.540 4218.690 −45.908 

4900 1163.683 3153.695 2166.188 4838.783 435.114 4297.353 −45.809 

5000 1164.338 3177.211 2186.174 4955.184 428.350 4376.360 −45.719 

973
 
3.479. Tribenzo[b,g,k]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-46-1 

Point Group: C1 

Length: 18.26 Å 

Width: 11.14 Å 

Breadth: 5.435 Å 

L/B Ratio: 1.639 

Cartesian coordinates:

C 6.5791 0.5006 0.9415 C -1.6319 3.1884 -0.0962 H 6.2010 -2.7003 -0.2094

C 6.9157 -0.8247 0.5445 C -0.7247 4.1971 -0.3486 H 5.0252 1.9573 1.1765

C 5.9541 -1.6773 0.0959 C 0.5984 3.8680 -0.6496 H 3.8147 -3.1502 -0.6627

C 5.2922 0.9389 0.8720 C 1.0032 2.5474 -0.6379 H 2.7030 1.5419 0.6066

C 4.2563 0.0727 0.3961 C -2.2433 0.7938 0.0144 H 1.4857 -3.6338 -1.0486

C 4.5906 -1.2506 0.0158 C -1.8602 -0.5567 -0.2175 H -0.8926 -2.9629 -0.8531

C 3.5719 -2.1123 -0.4023 C -2.8302 -1.5478 -0.1983 H -2.6854 3.4307 0.1122

C 2.9303 0.5110 0.2978 C -3.5649 1.0953 0.3022 H -1.0405 5.2450 -0.3310

C 1.9123 -0.3193 -0.1735 C -4.5479 0.0894 0.3455 H 1.3141 4.6587 -0.8977

C 2.2508 -1.6727 -0.4697 C -4.1770 -1.2479 0.0795 H 2.0482 2.3151 -0.8854

C 1.2095 -2.6080 -0.7789 C -5.1766 -2.2657 0.1078 H -2.5488 -2.5946 -0.3940

C -0.0867 -2.2318 -0.6882 C -6.4730 -1.9491 0.3922 H -3.8552 2.1419 0.4874

C 0.5265 0.1029 -0.2968 C -6.8445 -0.6059 0.6634 H -4.8811 -3.2999 -0.1016

C -0.4514 -0.8741 -0.4050 C -5.9109 0.3890 0.6415 H -7.2448 -2.7254 0.4159

C 0.1129 1.5035 -0.3229 H 7.3757 1.1590 1.3033 H -7.8924 -0.3833 0.8899

C -1.2393 1.8380 -0.1138 H 7.9613 -1.1432 0.6084 H -6.1882 1.4285 0.8490

974
 
Table 3.479: Table of thermodynamic data as a function of temperature for Tribenzo[b,g,k]chrysene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.272 528.873 528.873 ∞

100 126.870 376.459 871.309 −49.485 558.330 614.195 −320.816 

200 247.459 499.381 654.697 −31.063 542.726 676.284 −176.624 

250 317.640 562.080 629.876 −16.949 535.396 710.521 −148.452 

298.15 386.212 623.903 623.903 0.000 528.873 744.858 −130.493 

300 388.817 626.300 623.911 0.717 528.633 746.197 −129.922 

350 457.341 691.434 628.898 21.888 522.633 782.946 −116.846 

400 520.929 756.718 640.798 46.368 517.440 820.487 −107.142 

450 578.554 821.462 657.282 73.881 512.964 858.642 −99.666 

500 630.079 885.138 676.895 104.122 509.107 897.285 −93.737 

600 716.523 1007.968 721.930 171.623 502.907 975.536 −84.926 

700 784.953 1123.759 771.150 246.826 498.479 1054.688 −78.700 

800 839.907 1232.291 822.084 328.166 495.611 1134.348 −74.064 

900 884.759 1333.893 873.369 414.472 494.102 1214.278 −70.473 

1000 921.865 1429.092 924.232 504.860 493.763 1294.325 −67.607 

1100 952.894 1518.454 974.233 598.643 494.375 1374.369 −65.262 

1200 979.060 1602.520 1023.122 695.277 495.777 1454.302 −63.303 

1300 1001.283 1681.788 1070.769 794.324 497.765 1534.105 −61.640 

1400 1020.273 1756.704 1117.114 895.426 500.191 1613.742 −60.208 

1500 1036.592 1827.666 1162.139 998.290 502.963 1693.196 −58.961 

1600 1050.689 1895.027 1205.858 1102.670 505.935 1772.446 −57.863 

1700 1062.929 1959.100 1248.297 1208.366 509.024 1851.480 −56.888 

1800 1073.605 2020.165 1289.496 1315.204 512.147 1930.402 −56.018 

1900 1082.961 2078.467 1329.498 1423.043 515.267 2009.092 −55.233 

2000 1091.195 2134.230 1368.350 1531.759 518.323 2087.648 −54.523 

2100 1098.473 2187.649 1406.102 1641.250 521.230 2166.038 −53.876 

2200 1104.930 2238.902 1442.799 1751.426 523.986 2244.297 −53.285 

2300 1110.681 2288.147 1478.490 1862.212 526.583 2322.433 −52.743 

2400 1115.823 2335.528 1513.219 1973.542 528.944 2400.408 −52.242 

2500 1120.435 2381.174 1547.030 2085.359 531.081 2478.414 −51.783 

2600 1124.585 2425.200 1579.964 2197.614 532.953 2556.211 −51.354 

2700 1128.332 2467.714 1612.061 2310.263 534.566 2634.019 −50.957 

2800 1131.725 2508.811 1643.358 2423.268 535.891 2711.799 −50.588 

2900 1134.806 2548.579 1673.890 2536.597 536.894 2789.477 −50.243 

3000 1137.611 2587.099 1703.692 2650.221 537.624 2867.154 −49.921 

3100 1140.172 2624.443 1732.794 2764.112 537.995 2944.728 −49.617 

3200 1142.515 2660.680 1761.228 2878.248 538.053 3022.377 −49.334 

3300 1144.664 2695.870 1789.019 2992.608 537.778 3100.071 −49.069 

3400 1146.639 2730.072 1816.197 3107.175 537.138 3177.684 −48.818 

3500 1148.459 2763.337 1842.785 3221.931 536.139 3255.301 −48.582 

3600 1150.139 2795.714 1868.807 3336.862 534.805 3333.047 −48.360 

3700 1151.693 2827.248 1894.287 3451.954 533.102 3410.856 −48.152 

3800 1153.133 2857.981 1919.245 3567.197 530.999 3488.647 −47.954 

3900 1154.469 2887.951 1943.701 3682.577 528.543 3566.443 −47.766 

4000 1155.711 2917.196 1967.674 3798.087 525.715 3644.460 −47.591 

4100 1156.869 2945.748 1991.183 3913.717 522.475 3722.469 −47.424 

4200 1157.948 2973.638 2014.244 4029.458 518.856 3800.553 −47.266 

4300 1158.957 3000.898 2036.873 4145.304 514.840 3878.628 −47.115 

4400 1159.900 3027.552 2059.087 4261.248 510.438 3956.904 −46.973 

4500 1160.784 3053.629 2080.899 4377.282 505.666 4035.346 −46.840 

4600 1161.613 3079.151 2102.324 4493.402 500.466 4113.906 −46.714 

4700 1162.392 3104.141 2123.374 4609.603 494.855 4192.458 −46.593 

4800 1163.124 3128.621 2144.063 4725.879 488.884 4271.251 −46.480 

4900 1163.814 3152.611 2164.401 4842.227 482.471 4350.022 −46.371 

5000 1164.464 3176.130 2184.401 4958.641 475.720 4429.137 −46.270 

975
 
3.480. Dinaphth[1,2-a:1'

,2'-h]anthracene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 20495-15-2 

Point Group: S 2 

Length: 16.92 Å 

Width: 10.17 Å 

Breadth: 4.722 Å 

L/B Ratio: 1.663 

Cartesian coordinates:

C 6.3092 0.7290 -0.2332 C -1.4071 0.2938 -0.0310 H 4.7052 3.5625 0.6960

C 6.1212 2.0570 0.0506 C -0.4291 1.2941 -0.2766 H 2.7925 2.0299 0.7492

C 4.8409 2.5125 0.4161 C -0.8311 2.6613 -0.4573 H 4.6556 -3.5446 -0.2409

C 3.7732 1.6504 0.4319 C -2.1246 3.0138 -0.2873 H 6.4918 -1.9040 -0.5871

C 5.2217 -0.1779 -0.1875 C -2.8157 0.6569 -0.0546 H 0.0639 -3.4077 0.6940

C 3.9136 0.2841 0.0779 C -3.1311 2.0182 -0.0485 H 2.4362 -4.0624 0.3547

C 4.4658 -2.4663 -0.1836 C -4.4663 2.4661 0.1847 H 1.6394 1.7873 -0.5322

C 5.4729 -1.5727 -0.3563 C -5.4731 1.5721 0.3571 H -1.6398 -1.7866 0.5330

C 3.1307 -2.0180 0.0494 C -3.9135 -0.2841 -0.0783 H -0.0643 3.4083 -0.6928

C 2.8155 -0.6567 0.0549 C -5.2217 0.1774 0.1875 H -2.4367 4.0627 -0.3530

C 0.8306 -2.6608 0.4582 C -6.3089 -0.7299 0.2326 H -4.6564 3.5442 0.2426

C 2.1242 -3.0134 0.2885 C -6.1204 -2.0577 -0.0522 H -6.4921 1.9031 0.5880

C 0.4289 -1.2936 0.2770 C -4.8400 -2.5125 -0.4181 H -7.3054 -0.3504 0.4865

C 1.4069 -0.2935 0.0311 C -3.7725 -1.6500 -0.4333 H -6.9564 -2.7634 -0.0167

C 0.9331 0.9833 -0.2779 H 7.3056 0.3490 -0.4870 H -4.7041 -3.5622 -0.6989

C -0.9334 -0.9829 0.2782 H 6.9574 2.7625 0.0146 H -2.7918 -2.0287 -0.7514

976
 
Table 3.480: Table of thermodynamic data as a function of temperature for Dinaphth[1,2-a:1'

,2'­

h]anthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.820 535.285 535.285 ∞

100 124.567 368.552 860.122 −49.157 565.070 621.726 −324.749 

200 245.888 490.026 644.723 −30.939 549.262 684.690 −178.819 

250 316.406 552.414 619.992 −16.894 541.863 719.404 −150.308 

298.15 385.168 614.037 614.037 0.000 535.285 754.212 −132.132 

300 387.779 616.428 614.045 0.715 535.043 755.569 −131.553 

350 456.435 681.413 619.020 21.837 528.995 792.815 −118.319 

400 520.123 746.582 630.894 46.275 523.759 830.860 −108.497 

450 577.832 811.236 647.348 73.750 519.245 869.524 −100.930 

500 629.427 874.839 666.927 103.956 515.353 908.680 −94.927 

600 715.984 997.561 711.898 171.398 509.095 987.968 −86.008 

700 784.496 1113.276 761.059 246.552 504.616 1068.164 −79.706 

800 839.512 1221.751 811.940 327.849 501.706 1148.875 −75.012 

900 884.410 1323.310 863.178 414.118 500.160 1229.861 −71.378 

1000 921.554 1418.474 914.001 504.473 499.789 1310.969 −68.477 

1100 952.614 1507.807 963.964 598.227 500.371 1392.076 −66.103 

1200 978.807 1591.850 1012.821 694.834 501.747 1473.075 −64.120 

1300 1001.053 1671.099 1060.439 793.857 503.710 1553.946 −62.437 

1400 1020.063 1745.998 1106.758 894.937 506.115 1634.653 −60.988 

1500 1036.400 1816.946 1151.759 997.781 508.866 1715.177 −59.727 

1600 1050.513 1884.296 1195.456 1102.143 511.820 1795.500 −58.616 

1700 1062.767 1948.359 1237.876 1207.821 514.892 1875.608 −57.629 

1800 1073.456 2009.414 1279.056 1314.644 517.999 1955.604 −56.749 

1900 1082.823 2067.710 1319.042 1422.468 521.105 2035.370 −55.955 

2000 1091.068 2123.465 1357.879 1531.172 524.148 2115.002 −55.237 

2100 1098.354 2176.878 1395.617 1640.650 527.043 2194.469 −54.583 

2200 1104.820 2228.126 1432.301 1750.815 529.787 2273.806 −53.986 

2300 1110.579 2277.367 1467.980 1861.591 532.373 2353.019 −53.438 

2400 1115.728 2324.743 1502.697 1972.911 534.724 2432.072 −52.932 

2500 1120.346 2370.385 1536.498 2084.718 536.852 2511.157 −52.467 

2600 1124.502 2414.408 1569.422 2196.964 538.716 2590.032 −52.033 

2700 1128.254 2456.919 1601.509 2309.605 540.321 2668.921 −51.632 

2800 1131.652 2498.013 1632.798 2422.603 541.638 2747.780 −51.259 

2900 1134.737 2537.779 1663.322 2535.925 542.634 2826.538 −50.910 

3000 1137.546 2576.296 1693.116 2649.542 543.357 2905.295 −50.585 

3100 1140.110 2613.639 1722.211 2763.426 543.722 2983.950 −50.278 

3200 1142.457 2649.873 1750.637 2877.556 543.774 3062.679 −49.992 

3300 1144.609 2685.062 1778.422 2991.911 543.493 3141.454 −49.724 

3400 1146.587 2719.262 1805.593 3106.472 542.848 3220.148 −49.471 

3500 1148.410 2752.525 1832.176 3221.223 541.844 3298.846 −49.232 

3600 1150.092 2784.901 1858.192 3336.150 540.505 3377.673 −49.008 

3700 1151.648 2816.434 1883.667 3451.238 538.797 3456.563 −48.797 

3800 1153.090 2847.165 1908.619 3566.475 536.690 3535.436 −48.597 

3900 1154.428 2877.135 1933.070 3681.852 534.230 3614.313 −48.407 

4000 1155.673 2906.378 1957.039 3797.358 531.397 3693.412 −48.230 

4100 1156.832 2934.929 1980.543 3912.984 528.154 3772.503 −48.061 

4200 1157.913 2962.819 2003.600 4028.722 524.531 3851.669 −47.902 

4300 1158.923 2990.078 2026.225 4144.564 520.512 3930.826 −47.749 

4400 1159.868 3016.732 2048.435 4260.504 516.107 4010.183 −47.606 

4500 1160.753 3042.807 2070.244 4376.536 511.331 4089.708 −47.471 

4600 1161.583 3068.328 2091.665 4492.653 506.128 4169.350 −47.343 

4700 1162.363 3093.318 2112.712 4608.851 500.514 4248.984 −47.221 

4800 1163.097 3117.798 2133.397 4725.124 494.540 4328.859 −47.107 

4900 1163.787 3141.787 2153.732 4841.468 488.125 4408.713 −46.996 

5000 1164.438 3165.305 2173.729 4957.880 481.372 4488.910 −46.894 

977
 
3.481. Benzo[q]hexaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-74-5 

Point Group: Cs 

Length: 18.47 Å 

Width: 10.93 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.689 

Cartesian coordinates:

C 6.6691 -2.6863 0.0000 C -1.4191 0.8804 0.0000 H 3.2542 -2.7058 0.0000

C 6.8871 -1.3228 0.0000 C -1.1536 2.2867 0.0000 H 5.1979 -4.2717 0.0000

C 4.2869 -2.3244 0.0000 C -2.2636 3.2181 0.0000 H 7.0613 1.3515 0.0000

C 5.3627 -3.1893 0.0000 C -3.5386 2.7892 0.0000 H 5.1614 2.9449 0.0000

C 4.4878 -0.9324 0.0000 C -2.8038 0.4180 0.0000 H 2.7677 3.3731 0.0000

C 5.8002 -0.4304 0.0000 C -3.8595 1.3764 0.0000 H 1.8619 -1.5455 0.0000

C 6.0245 0.9957 0.0000 C -5.1765 0.9568 0.0000 H 0.3531 3.8230 0.0000

C 4.9909 1.8620 0.0000 C -3.1090 -0.9302 0.0000 H -0.5724 -1.0919 0.0000

C 3.3640 -0.0087 0.0000 C -4.4495 -1.3711 0.0000 H -2.0278 4.2889 0.0000

C 3.6232 1.3953 0.0000 C -5.4933 -0.4190 0.0000 H -4.3737 3.4997 0.0000

C 2.5713 2.2936 0.0000 C -6.8453 -0.8694 0.0000 H -5.9909 1.6919 0.0000

C 2.0568 -0.4609 0.0000 C -7.1264 -2.2060 0.0000 H -2.2915 -1.6693 0.0000

C 0.9755 0.4455 0.0000 C -6.0786 -3.1615 0.0000 H -7.6490 -0.1245 0.0000

C 1.2351 1.8382 0.0000 C -4.7736 -2.7588 0.0000 H -8.1633 -2.5576 0.0000

C 0.1455 2.7456 0.0000 H 7.5166 -3.3795 0.0000 H -6.3334 -4.2264 0.0000

C -0.3669 -0.0092 0.0000 H 7.9087 -0.9257 0.0000 H -3.9579 -3.4905 0.0000

978
 
Table 3.481: Table of thermodynamic data as a function of temperature for Benzo[q]hexaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.115 497.409 497.409 ∞

100 125.803 380.986 873.977 −49.299 527.052 582.464 −304.242 

200 246.608 503.184 658.084 −30.980 511.345 644.142 −168.229 

250 316.817 565.700 633.327 −16.907 503.974 678.194 −141.698 

298.15 385.273 627.369 627.369 0.000 497.409 712.361 −124.800 

300 387.872 629.760 627.376 0.715 497.167 713.693 −124.262 

350 456.227 694.736 632.352 21.835 491.116 750.273 −111.970 

400 519.670 759.861 644.222 46.255 485.863 787.653 −102.855 

450 577.204 824.451 660.667 73.703 481.322 825.654 −95.837 

500 628.695 887.982 680.233 103.875 477.396 864.151 −90.275 

600 715.204 1010.563 725.164 171.240 471.060 942.132 −82.018 

700 783.797 1126.163 774.278 246.319 466.507 1021.034 −76.189 

800 838.943 1234.553 825.112 327.552 463.533 1100.461 −71.851 

900 883.976 1336.052 876.306 413.772 461.937 1180.170 −68.494 

1000 921.241 1431.177 927.088 504.089 461.528 1260.005 −65.815 

1100 952.400 1520.485 977.016 597.817 462.085 1339.844 −63.623 

1200 978.671 1604.513 1025.841 694.407 463.443 1419.575 −61.791 

1300 1000.977 1683.753 1073.431 793.419 465.396 1499.180 −60.237 

1400 1020.032 1758.649 1119.725 894.494 467.795 1578.622 −58.898 

1500 1036.403 1829.596 1164.706 997.336 470.545 1657.882 −57.731 

1600 1050.540 1896.946 1208.384 1101.700 473.500 1736.940 −56.704 

1700 1062.811 1961.012 1250.787 1207.382 476.576 1815.782 −55.791 

1800 1073.512 2022.070 1291.954 1314.210 479.688 1894.513 −54.976 

1900 1082.888 2080.369 1331.927 1422.040 482.800 1973.013 −54.241 

2000 1091.138 2136.128 1370.753 1530.750 485.850 2051.379 −53.575 

2100 1098.427 2189.545 1408.480 1640.236 488.752 2129.579 −52.969 

2200 1104.895 2240.796 1445.156 1750.408 491.503 2207.649 −52.415 

2300 1110.654 2290.040 1480.826 1861.191 494.097 2285.596 −51.906 

2400 1115.802 2337.419 1515.537 1972.519 496.456 2363.381 −51.437 

2500 1120.419 2383.064 1549.330 2084.334 498.591 2441.198 −51.005 

2600 1124.574 2427.090 1582.249 2196.587 500.462 2518.806 −50.602 

2700 1128.325 2469.603 1614.331 2309.235 502.074 2596.426 −50.230 

2800 1131.720 2510.700 1645.614 2422.240 503.398 2674.017 −49.883 

2900 1134.803 2550.468 1676.134 2535.569 504.401 2751.505 −49.559 

3000 1137.610 2588.988 1705.924 2649.192 505.131 2828.994 −49.256 

3100 1140.172 2626.332 1735.015 2763.083 505.502 2906.379 −48.971 

3200 1142.516 2662.569 1763.438 2877.219 505.560 2983.838 −48.705 

3300 1144.666 2697.760 1791.220 2991.580 505.285 3061.344 −48.456 

3400 1146.643 2731.961 1818.389 3106.146 504.645 3138.768 −48.220 

3500 1148.463 2765.226 1844.968 3220.903 503.647 3216.196 −47.998 

3600 1150.144 2797.603 1870.982 3335.834 502.313 3293.753 −47.790 

3700 1151.698 2829.137 1896.454 3450.927 500.611 3371.373 −47.594 

3800 1153.138 2859.870 1921.405 3566.170 498.508 3448.975 −47.408 

3900 1154.474 2889.841 1945.854 3681.552 496.053 3526.582 −47.232 

4000 1155.717 2919.086 1969.820 3797.062 493.225 3604.410 −47.068 

4100 1156.874 2947.638 1993.323 3912.692 489.986 3682.230 −46.911 

4200 1157.954 2975.529 2016.378 4028.434 486.367 3760.125 −46.763 

4300 1158.962 3002.788 2039.002 4144.281 482.352 3838.011 −46.622 

4400 1159.906 3029.443 2061.210 4260.224 477.951 3916.098 −46.489 

4500 1160.790 3055.519 2083.017 4376.260 473.179 3994.351 −46.364 

4600 1161.619 3081.041 2104.437 4492.381 467.980 4072.722 −46.246 

4700 1162.397 3106.032 2125.482 4608.582 462.369 4151.085 −46.133 

4800 1163.130 3130.512 2146.166 4724.859 456.399 4229.688 −46.027 

4900 1163.819 3154.502 2166.501 4841.206 449.986 4308.271 −45.926 

5000 1164.469 3178.021 2186.497 4957.621 443.236 4387.196 −45.832 

979
 
3.482. Benzo[c]naphtho[2,3-l]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-44-9 

Point Group: C1 

Length: 18.12 Å 

Width: 10.55 Å 

Breadth: 4.852 Å 

L/B Ratio: 1.718 

Cartesian coordinates:

C 5.9007 2.5866 0.3485 C -0.2479 -0.0577 -0.1380 H 7.1426 -0.4962 -0.4632

C 6.8403 1.5729 0.0166 C -1.5798 -0.4726 0.0948 H 3.8410 3.0741 0.6912

C 6.4268 0.2941 -0.2106 C -1.0351 2.2053 -0.5301 H 5.3118 -2.1553 -0.4869

C 4.5714 2.2979 0.4359 C -0.0321 1.2902 -0.5547 H 2.0380 1.4652 0.5135

C 4.1033 0.9699 0.1919 C -2.3640 1.8132 -0.2068 H 3.5756 -3.8042 -0.4229

C 5.0413 -0.0409 -0.1207 C -2.6771 0.4579 -0.0474 H 1.2153 -4.4077 0.0818

C 4.5844 -1.3553 -0.2998 C -4.6508 2.4987 0.1730 H -0.9812 -3.7772 0.7595

C 2.7347 0.6566 0.2490 C -3.3592 2.8312 -0.0640 H -2.7922 -2.1241 0.8561

C 2.2615 -0.6250 -0.0091 C -5.0475 1.1241 0.1447 H -0.8427 3.2537 -0.7871

C 3.2310 -1.6555 -0.2114 C -4.0857 0.1061 -0.0351 H 0.9669 1.5988 -0.8912

C 2.8174 -3.0349 -0.2371 C -4.5737 -1.2004 -0.2805 H -5.4144 3.2662 0.3430

C 1.5344 -3.3608 0.0208 C -5.9161 -1.4914 -0.2322 H -3.0467 3.8801 -0.1247

C 0.8452 -0.9840 0.0062 C -6.8530 -0.4858 0.0589 H -3.8697 -2.0036 -0.5360

C 0.5357 -2.3368 0.1764 C -6.4234 0.8068 0.2299 H -6.2648 -2.5110 -0.4271

C -0.7870 -2.7295 0.5010 H 6.2649 3.6028 0.5318 H -7.9164 -0.7365 0.1260

C -1.7945 -1.8132 0.5188 H 7.9004 1.8383 -0.0507 H -7.1432 1.6116 0.4190

980
 
Table 3.482: Table of thermodynamic data as a function of temperature for Benzo[c]naphtho[2,3­

l]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.733 546.708 546.708 ∞

100 123.949 373.006 864.271 −49.126 576.523 632.733 −330.499 

200 245.775 494.234 648.941 −30.941 560.682 695.269 −181.582 

250 316.436 556.613 624.207 −16.898 553.281 729.773 −152.475 

298.15 385.298 618.251 618.251 0.000 546.708 764.378 −133.913 

300 387.911 620.642 618.258 0.715 546.466 765.727 −133.322 

350 456.633 685.652 623.235 21.846 540.426 802.762 −119.803 

400 520.361 750.851 635.114 46.295 535.201 840.594 −109.768 

450 578.090 815.534 651.575 73.782 530.699 879.044 −102.035 

500 629.693 879.165 671.163 104.001 526.821 917.985 −95.899 

600 716.244 1001.936 716.152 171.470 520.588 996.837 −86.781 

700 784.739 1117.689 765.333 246.649 516.135 1076.594 −80.335 

800 839.736 1226.195 816.234 327.969 513.249 1156.862 −75.534 

900 884.615 1327.779 867.491 414.260 511.724 1237.402 −71.815 

1000 921.742 1422.964 918.330 504.635 511.372 1318.062 −68.847 

1100 952.786 1512.315 968.309 598.406 511.973 1398.719 −66.418 

1200 978.964 1596.372 1017.180 695.030 513.364 1479.266 −64.389 

1300 1001.197 1675.632 1064.811 794.068 515.343 1559.685 −62.668 

1400 1020.195 1750.542 1111.141 895.162 517.761 1639.938 −61.186 

1500 1036.521 1821.499 1156.154 998.018 520.525 1720.007 −59.895 

1600 1050.624 1888.856 1199.861 1102.392 523.490 1799.875 −58.759 

1700 1062.869 1952.925 1242.290 1208.081 526.573 1879.526 −57.750 

1800 1073.550 2013.987 1283.479 1314.913 529.690 1959.065 −56.849 

1900 1082.910 2072.287 1323.473 1422.747 532.805 2038.373 −56.038 

2000 1091.148 2128.047 1362.318 1531.458 535.857 2117.547 −55.304 

2100 1098.429 2181.464 1400.062 1640.944 538.759 2196.556 −54.635 

2200 1104.889 2232.715 1436.753 1751.117 541.510 2275.434 −54.025 

2300 1110.644 2281.958 1472.437 1861.899 544.103 2354.189 −53.464 

2400 1115.788 2329.338 1507.160 1973.225 546.460 2432.782 −52.947 

2500 1120.402 2374.981 1540.966 2085.039 548.594 2511.408 −52.472 

2600 1124.555 2419.007 1573.895 2197.290 550.464 2589.824 −52.029 

2700 1128.304 2461.519 1605.987 2309.936 552.074 2668.252 −51.619 

2800 1131.698 2502.615 1637.280 2422.939 553.395 2746.651 −51.238 

2900 1134.781 2542.383 1667.809 2536.265 554.396 2824.949 −50.882 

3000 1137.587 2580.902 1697.606 2649.886 555.123 2903.245 −50.549 

3100 1140.149 2618.245 1726.705 2763.774 555.492 2981.440 −50.236 

3200 1142.493 2654.481 1755.135 2877.908 555.548 3059.708 −49.944 

3300 1144.643 2689.671 1782.923 2992.267 555.270 3138.022 −49.670 

3400 1146.620 2723.872 1810.098 3106.831 554.629 3216.255 −49.411 

3500 1148.441 2757.136 1836.683 3221.585 553.628 3294.492 −49.167 

3600 1150.122 2789.512 1862.703 3336.515 552.292 3372.858 −48.938 

3700 1151.676 2821.046 1888.180 3451.606 550.587 3451.287 −48.722 

3800 1153.117 2851.779 1913.135 3566.846 548.483 3529.698 −48.518 

3900 1154.454 2881.749 1937.589 3682.226 546.025 3608.114 −48.324 

4000 1155.697 2910.993 1961.560 3797.734 543.195 3686.751 −48.143 

4100 1156.855 2939.545 1985.066 3913.362 539.955 3765.381 −47.971 

4200 1157.935 2967.435 2008.125 4029.102 536.334 3844.086 −47.807 

4300 1158.944 2994.694 2030.753 4144.947 532.316 3922.781 −47.651 

4400 1159.888 3021.348 2052.964 4260.889 527.913 4001.677 −47.505 

4500 1160.772 3047.424 2074.775 4376.922 523.140 4080.740 −47.367 

4600 1161.602 3072.946 2096.198 4493.042 517.939 4159.920 −47.236 

4700 1162.381 3097.936 2117.246 4609.241 512.327 4239.093 −47.111 

4800 1163.114 3122.416 2137.933 4725.516 506.355 4318.505 −46.994 

4900 1163.804 3146.406 2158.270 4841.862 499.941 4397.898 −46.881 

5000 1164.454 3169.924 2178.269 4958.276 493.189 4477.633 −46.777 

981
 
3.483. Benzo[b]naphtho[2,3-l]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-71-2 

Point Group: C1 

Length: 18.58 Å 

Width: 10.73 Å 

Breadth: 5.215 Å 

L/B Ratio: 1.732 

Cartesian coordinates:

C -5.5374 3.1463 0.5123 C 0.0675 -0.4290 -0.2415 H -7.2998 0.3042 -0.2080

C -6.6440 2.2965 0.2433 C 1.3062 -1.0515 -0.0156 H -3.4093 3.2986 0.7275

C -6.4533 0.9691 -0.0030 C 1.2230 1.6548 -0.8020 H -5.7607 -1.6223 -0.3497

C -4.2676 2.6493 0.5207 C 0.0827 0.9393 -0.6990 H -1.8971 1.4229 0.4483

C -4.0327 1.2652 0.2564 C 2.4941 1.0829 -0.4453 H -4.3078 -3.5252 -0.4073

C -5.1360 0.4183 0.0041 C 2.5415 -0.2857 -0.0630 H -2.0483 -4.5071 -0.0843

C -4.9051 -0.9511 -0.2030 C 3.7679 -0.8536 0.2604 H 0.2680 -4.2830 0.3230

C -2.7298 0.7369 0.2354 C 3.6559 1.8422 -0.4859 H 2.3389 -2.9077 0.4304

C -2.4845 -0.6025 -0.0405 C 4.8938 1.2692 -0.1515 H 1.2074 2.6875 -1.1698

C -3.6148 -1.4630 -0.1950 C 4.9493 -0.0950 0.2241 H -0.8691 1.3985 -0.9999

C -3.4261 -2.8902 -0.2634 C 6.2127 -0.6717 0.5605 H 3.8140 -1.9156 0.5498

C -2.1979 -3.4211 -0.1020 C 7.3473 0.0824 0.5204 H 3.6120 2.8980 -0.7806

C -1.1431 -1.1799 -0.0941 C 7.2911 1.4520 0.1440 H 6.2469 -1.7281 0.8497

C -1.0368 -2.5756 0.0120 C 6.1017 2.0317 -0.1829 H 8.3180 -0.3543 0.7770

C 0.2203 -3.1948 0.1985 H -5.7231 4.2067 0.7121 H 8.2200 2.0312 0.1217

C 1.3610 -2.4415 0.2363 H -7.6509 2.7266 0.2395 H 6.0484 3.0867 -0.4743

982
 
Table 3.483: Table of thermodynamic data as a function of temperature for Benzo[b]naphtho[2,3­

l]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.993 522.575 522.575 ∞

100 124.926 374.565 867.890 −49.332 552.185 608.238 −317.705 

200 246.822 496.511 651.729 −31.044 536.447 670.579 −175.134 

250 317.485 559.124 626.917 −16.948 529.099 704.963 −147.291 

298.15 386.307 620.944 620.944 0.000 522.575 739.442 −129.545 

300 388.918 623.341 620.951 0.717 522.335 740.786 −128.980 

350 457.551 688.500 625.940 21.896 516.343 777.683 −116.060 

400 521.168 753.814 637.845 46.388 511.162 815.370 −106.474 

450 578.788 818.586 654.336 73.912 506.698 853.669 −99.089 

500 630.295 882.286 673.957 104.164 502.852 892.455 −93.232 

600 716.707 1005.152 719.010 171.686 496.672 970.990 −84.530 

700 785.124 1120.971 768.247 246.907 492.261 1050.422 −78.382 

800 840.079 1229.526 819.196 328.263 489.410 1130.360 −73.803 

900 884.935 1331.148 870.496 414.587 487.918 1210.565 −70.258 

1000 922.046 1426.366 921.373 504.993 487.598 1290.886 −67.428 

1100 953.077 1515.745 971.387 598.794 488.228 1371.202 −65.112 

1200 979.243 1599.827 1020.288 695.446 489.649 1451.404 −63.177 

1300 1001.463 1679.109 1067.947 794.511 491.654 1531.476 −61.534 

1400 1020.447 1754.038 1114.302 895.631 494.098 1611.380 −60.120 

1500 1036.760 1825.012 1159.338 998.512 496.887 1691.100 −58.888 

1600 1050.850 1892.384 1203.066 1102.909 499.875 1770.615 −57.803 

1700 1063.081 1956.467 1245.514 1208.620 502.980 1849.912 −56.840 

1800 1073.750 2017.540 1286.721 1315.474 506.118 1929.097 −55.980 

1900 1083.098 2075.850 1326.731 1423.326 509.252 2008.049 −55.204 

2000 1091.325 2131.620 1365.592 1532.056 512.322 2086.867 −54.502 

2100 1098.595 2185.045 1403.350 1641.559 515.241 2165.518 −53.863 

2200 1105.045 2236.304 1440.055 1751.747 518.009 2244.037 −53.279 

2300 1110.791 2285.554 1475.752 1862.545 520.617 2322.433 −52.743 

2400 1115.926 2332.939 1510.487 1973.885 522.988 2400.666 −52.248 

2500 1120.532 2378.589 1544.304 2085.712 525.135 2478.931 −51.793 

2600 1124.677 2422.619 1577.243 2197.976 527.017 2556.986 −51.369 

2700 1128.419 2465.136 1609.345 2310.634 528.639 2635.053 −50.977 

2800 1131.807 2506.236 1640.647 2423.648 529.973 2713.090 −50.612 

2900 1134.884 2546.007 1671.185 2536.985 530.984 2791.025 −50.271 

3000 1137.685 2584.529 1700.991 2650.616 531.721 2868.960 −49.952 

3100 1140.242 2621.876 1730.097 2764.514 532.099 2946.791 −49.652 

3200 1142.581 2658.115 1758.535 2878.657 532.164 3024.696 −49.372 

3300 1144.727 2693.307 1786.330 2993.024 531.895 3102.647 −49.110 

3400 1146.699 2727.511 1813.512 3107.597 531.262 3180.516 −48.862 

3500 1148.517 2760.777 1840.103 3222.359 530.269 3258.389 −48.628 

3600 1150.194 2793.156 1866.129 3337.295 528.941 3336.391 −48.409 

3700 1151.745 2824.691 1891.612 3452.393 527.242 3414.455 −48.202 

3800 1153.182 2855.426 1916.573 3567.641 525.145 3492.502 −48.007 

3900 1154.516 2885.398 1941.032 3683.026 522.693 3570.553 −47.821 

4000 1155.757 2914.643 1965.008 3798.541 519.870 3648.825 −47.648 

4100 1156.912 2943.196 1988.519 3914.175 516.635 3727.090 −47.483 

4200 1157.990 2971.088 2011.583 4029.921 513.020 3805.429 −47.326 

4300 1158.997 2998.348 2034.215 4145.770 509.008 3883.759 −47.177 

4400 1159.938 3025.004 2056.431 4261.718 504.610 3962.290 −47.037 

4500 1160.821 3051.081 2078.246 4377.756 499.841 4040.987 −46.906 

4600 1161.648 3076.604 2099.673 4493.880 494.645 4119.802 −46.781 

4700 1162.426 3101.595 2120.726 4610.084 489.037 4198.608 −46.661 

4800 1163.157 3126.075 2141.416 4726.364 483.070 4277.655 −46.549 

4900 1163.845 3150.066 2161.757 4842.714 476.660 4356.681 −46.442 

5000 1164.494 3173.585 2181.759 4959.131 469.912 4436.051 −46.342 

983
 
3.484. Dibenzo[b,j]plcene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-48-3 

Point Group: C1 

Length: 18.00 Å 

Width: 10.86 Å 

Breadth: 5.175 Å 

L/B Ratio: 1.657 

Cartesian coordinates:

C -7.0083 1.4140 -0.3801 C 1.8043 1.1095 -0.1304 H -6.7577 -1.8638 0.5661

C -7.4013 0.1003 -0.0060 C 1.4312 -0.2413 -0.0575 H -5.3767 2.7552 -0.7501

C -6.4643 -0.8484 0.2767 C 3.1971 1.5069 -0.0019 H -4.3901 -2.5067 0.7809

C -5.6886 1.7450 -0.4622 C 4.1914 0.5265 0.1326 H -3.0113 2.1130 -0.5394

C -4.6808 0.7743 -0.1728 C 5.5238 0.9195 0.3596 H -2.0409 -3.1234 1.0678

C -5.0727 -0.5343 0.2003 C 5.8650 2.2544 0.4267 H 0.3400 -2.6024 0.8189

C -4.0877 -1.4937 0.4880 C 4.8804 3.2344 0.2594 H 1.1293 3.1551 -0.4025

C -3.3153 1.0937 -0.2522 C 3.5680 2.8648 0.0487 H -1.2809 2.5514 -0.4803

C -2.3408 0.1433 0.0257 C 3.8337 -0.8717 -0.0249 H 6.2939 0.1415 0.4735

C -2.7409 -1.1674 0.4041 C 2.4845 -1.2458 -0.1811 H 6.9037 2.5507 0.6052

C -1.7225 -2.1375 0.7090 C 2.2158 -2.5805 -0.5427 H 5.1547 4.2935 0.3005

C -0.4127 -1.8430 0.5659 C 3.2201 -3.5224 -0.6415 H 2.7925 3.6353 -0.0763

C -0.9229 0.4527 -0.0629 C 4.5458 -3.1621 -0.3871 H 1.1829 -2.8878 -0.7564

C 0.0443 -0.5491 0.1190 C 4.8449 -1.8481 -0.0950 H 2.9802 -4.5532 -0.9227

C 0.8150 2.1065 -0.2890 H -7.7848 2.1538 -0.6009 H 5.3389 -3.9149 -0.4381

C -0.5136 1.7810 -0.3093 H -8.4693 -0.1344 0.0507 H 5.8886 -1.5419 0.0751

984
 
Table 3.484: Table of thermodynamic data as a function of temperature for Dibenzo[b,j]plcene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.116 519.259 519.259 ∞

100 126.400 375.937 869.462 −49.353 548.848 604.765 −315.890 

200 246.816 498.473 653.409 −30.987 533.187 666.926 −174.180 

250 316.859 561.014 628.648 −16.908 525.822 701.214 −146.508 

298.15 385.322 622.689 622.689 0.000 519.259 735.605 −128.872 

300 387.924 625.081 622.697 0.715 519.017 736.946 −128.311 

350 456.396 690.073 627.673 21.840 512.970 773.760 −115.475 

400 519.982 755.229 639.548 46.273 507.730 811.372 −105.952 

450 577.637 819.863 655.999 73.739 503.207 849.604 −98.617 

500 629.205 883.445 675.575 103.935 499.305 888.329 −92.801 

600 715.747 1006.124 720.535 171.354 493.023 966.758 −84.162 

700 784.262 1121.802 769.683 246.484 488.521 1046.101 −78.059 

800 839.287 1230.247 820.550 327.758 485.588 1125.960 −73.516 

900 884.195 1331.780 871.774 414.005 484.020 1206.098 −69.999 

1000 921.350 1426.922 922.583 504.339 483.628 1286.360 −67.191 

1100 952.421 1516.236 972.533 598.073 484.190 1366.624 −64.894 

1200 978.625 1600.262 1021.378 694.661 485.547 1446.780 −62.975 

1300 1000.883 1679.497 1068.984 793.666 487.493 1526.811 −61.347 

1400 1019.904 1754.384 1115.291 894.730 489.881 1606.678 −59.945 

1500 1036.252 1825.322 1160.283 997.558 492.617 1686.365 −58.723 

1600 1050.375 1892.662 1203.970 1101.906 495.556 1765.851 −57.648 

1700 1062.638 1956.717 1246.381 1207.571 498.615 1845.122 −56.693 

1800 1073.336 2017.765 1287.553 1314.382 501.709 1924.283 −55.840 

1900 1082.711 2076.054 1327.531 1422.194 504.804 2003.214 −55.071 

2000 1090.963 2131.804 1366.361 1530.887 507.836 2082.012 −54.375 

2100 1098.257 2185.213 1404.091 1640.355 510.721 2160.645 −53.742 

2200 1104.729 2236.456 1440.769 1750.511 513.455 2239.149 −53.163 

2300 1110.494 2285.693 1476.442 1861.277 516.033 2317.529 −52.632 

2400 1115.648 2333.066 1511.154 1972.589 518.376 2395.750 −52.141 

2500 1120.271 2378.704 1544.948 2084.389 520.496 2474.003 −51.690 

2600 1124.432 2422.725 1577.868 2196.628 522.353 2552.046 −51.270 

2700 1128.188 2465.233 1609.950 2309.262 523.951 2630.103 −50.881 

2800 1131.590 2506.325 1641.234 2422.254 525.261 2708.131 −50.520 

2900 1134.678 2546.088 1671.754 2535.570 526.251 2786.058 −50.181 

3000 1137.491 2584.604 1701.544 2649.180 526.969 2863.985 −49.865 

3100 1140.058 2621.944 1730.635 2763.060 527.328 2941.809 −49.568 

3200 1142.407 2658.177 1759.057 2877.185 527.375 3019.707 −49.291 

3300 1144.562 2693.365 1786.839 2991.535 527.089 3097.652 −49.031 

3400 1146.543 2727.563 1814.007 3106.091 526.440 3175.516 −48.785 

3500 1148.367 2760.825 1840.586 3220.838 525.431 3253.384 −48.553 

3600 1150.052 2793.200 1866.600 3335.760 524.089 3331.381 −48.336 

3700 1151.610 2824.731 1892.071 3450.844 522.377 3409.441 −48.132 

3800 1153.053 2855.462 1917.021 3566.078 520.266 3487.484 −47.938 

3900 1154.393 2885.431 1941.469 3681.451 517.802 3565.532 −47.754 

4000 1155.639 2914.673 1965.435 3796.954 514.966 3643.801 −47.582 

4100 1156.800 2943.224 1988.937 3912.576 511.720 3722.063 −47.419 

4200 1157.882 2971.113 2011.991 4028.311 508.094 3800.399 −47.264 

4300 1158.894 2998.370 2034.614 4144.150 504.071 3878.727 −47.116 

4400 1159.840 3025.024 2056.822 4260.088 499.663 3957.255 −46.978 

4500 1160.726 3051.099 2078.628 4376.116 494.885 4035.950 −46.847 

4600 1161.557 3076.619 2100.047 4492.231 489.680 4114.763 −46.724 

4700 1162.338 3101.608 2121.092 4608.426 484.063 4193.569 −46.605 

4800 1163.073 3126.087 2141.776 4724.697 478.087 4272.614 −46.495 

4900 1163.764 3150.076 2162.109 4841.039 471.669 4351.639 −46.388 

5000 1164.416 3173.594 2182.104 4957.449 464.913 4431.008 −46.289 

985
 
3.485. Naphtho[1,2-a]pentacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115791-74-7 

Point Group: C1 

Length: 18.36 Å 

Width: 10.61 Å 

Breadth: 4.893 Å 

L/B Ratio: 1.730 

Cartesian coordinates:

C 3.1389 2.0772 0.6102 C -0.3994 -0.1991 -0.0979 H -7.0894 -1.8586 0.4253

C 3.9117 0.9960 0.1089 C 0.9729 0.1807 -0.1799 H -5.9431 2.9060 -0.5983

C 5.2642 1.2638 -0.2014 C -2.0626 -1.9425 0.2924 H -4.6998 -2.4233 0.4737

C 5.7708 2.5869 -0.1269 C -3.0921 -1.0023 0.1326 H -3.5537 2.3423 -0.5476

C 4.9763 3.6132 0.3098 C -2.7653 0.3559 -0.1564 H -2.3136 -2.9883 0.5087

C 3.6513 3.3448 0.7070 C -1.4188 0.7360 -0.2676 H -1.1705 1.7818 -0.4874

C 6.1463 0.2006 -0.5475 C -4.4541 -1.3778 0.2498 H 0.0822 -3.5583 0.4383

C 5.7058 -1.0854 -0.5033 C -5.4592 -0.4471 0.0854 H 1.1853 1.2363 -0.4046

C 4.3414 -1.3723 -0.2147 C -5.1309 0.9178 -0.2075 H 2.4022 -4.1557 0.3160

C 3.4121 -0.3504 -0.0268 C -3.8101 1.2994 -0.3235 H 4.7490 -3.5177 -0.1800

C 3.9616 -2.7597 -0.0934 C -6.8484 -0.8132 0.2011 H 6.3895 -1.9184 -0.7052

C 2.6869 -3.1086 0.1613 C -7.8238 0.1119 0.0363 H 7.1835 0.4343 -0.8133

C 1.6456 -2.1074 0.1864 C -7.4958 1.4755 -0.2567 H 6.8129 2.7706 -0.4131

C 1.9953 -0.7163 0.0152 C -6.2040 1.8654 -0.3743 H 5.3620 4.6359 0.3702

C 0.3344 -2.5004 0.2908 H -8.3142 2.1918 -0.3826 H 3.0356 4.1604 1.1007

C -0.7283 -1.5594 0.1762 H -8.8804 -0.1617 0.1231 H 2.1091 1.8944 0.9465

986
 
Table 3.485: Table of thermodynamic data as a function of temperature for Naphtho[1,2-a]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.286 556.172 556.172 ∞

100 125.566 379.572 874.722 −49.515 585.599 641.152 −334.896 

200 247.751 502.004 657.775 −31.154 569.934 702.966 −183.592 

250 318.630 564.850 632.875 −17.006 562.637 737.070 −153.999 

298.15 387.566 626.882 626.882 0.000 556.172 771.268 −135.120 

300 390.180 629.287 626.889 0.719 555.934 772.602 −134.519 

350 458.842 694.644 631.894 21.963 550.006 809.196 −120.763 

400 522.431 760.129 643.833 46.518 544.889 846.571 −110.549 

450 579.993 825.047 660.370 74.105 540.486 884.551 −102.674 

500 631.429 888.870 680.039 104.415 536.699 923.011 −96.424 

600 717.696 1011.930 725.192 172.043 530.625 1000.877 −87.132 

700 785.984 1127.891 774.525 247.356 526.307 1079.624 −80.561 

800 840.833 1236.553 825.562 328.793 523.537 1158.863 −75.664 

900 885.602 1338.260 876.940 415.188 522.115 1238.361 −71.871 

1000 922.641 1433.544 927.888 505.656 521.858 1317.968 −68.842 

1100 953.610 1522.976 977.964 599.514 522.545 1397.563 −66.363 

1200 979.723 1607.103 1026.922 696.217 524.016 1477.041 −64.293 

1300 1001.897 1686.422 1074.631 795.328 526.067 1556.383 −62.535 

1400 1020.842 1761.381 1121.032 896.489 528.553 1635.554 −61.022 

1500 1037.119 1832.381 1166.110 999.407 531.379 1714.538 −59.704 

1600 1051.178 1899.775 1209.876 1103.839 534.401 1793.315 −58.545 

1700 1063.381 1963.877 1252.359 1209.581 537.538 1871.873 −57.514 

1800 1074.025 2024.966 1293.598 1316.463 540.704 1950.316 −56.596 

1900 1083.351 2083.291 1333.638 1424.342 543.865 2028.524 −55.767 

2000 1091.559 2139.073 1372.525 1533.096 546.959 2106.597 −55.018 

2100 1098.811 2192.509 1410.308 1642.622 549.901 2184.502 −54.335 

2200 1105.246 2243.778 1447.036 1752.831 552.689 2262.275 −53.712 

2300 1110.977 2293.037 1482.755 1863.648 555.316 2339.922 −53.140 

2400 1116.099 2340.429 1517.510 1975.006 557.706 2417.407 −52.612 

2500 1120.694 2386.086 1551.346 2086.850 559.870 2494.923 −52.127 

2600 1124.828 2430.122 1584.303 2199.130 561.767 2572.228 −51.676 

2700 1128.561 2472.645 1616.422 2311.802 563.404 2649.544 −51.257 

2800 1131.940 2513.750 1647.739 2424.830 564.751 2726.830 −50.869 

2900 1135.009 2553.525 1678.291 2538.180 565.775 2804.014 −50.505 

3000 1137.802 2592.052 1708.111 2651.823 566.524 2881.196 −50.165 

3100 1140.352 2629.402 1737.231 2765.732 566.914 2958.274 −49.846 

3200 1142.686 2665.644 1765.680 2879.886 566.990 3035.426 −49.547 

3300 1144.826 2700.840 1793.488 2994.263 566.731 3112.624 −49.268 

3400 1146.793 2735.046 1820.680 3108.845 566.107 3189.740 −49.003 

3500 1148.605 2768.315 1847.282 3223.616 565.123 3266.860 −48.754 

3600 1150.278 2800.696 1873.318 3338.562 563.803 3344.108 −48.521 

3700 1151.825 2832.234 1898.810 3453.668 562.114 3421.418 −48.301 

3800 1153.259 2862.971 1923.780 3568.923 560.024 3498.710 −48.092 

3900 1154.589 2892.944 1948.248 3684.316 557.580 3576.007 −47.894 

4000 1155.826 2922.192 1972.232 3799.838 554.763 3653.524 −47.709 

4100 1156.978 2950.747 1995.752 3915.479 551.535 3731.034 −47.533 

4200 1158.053 2978.640 2018.823 4031.231 547.926 3808.618 −47.366 

4300 1159.057 3005.901 2041.463 4147.087 543.921 3886.193 −47.207 

4400 1159.996 3032.558 2063.686 4263.040 539.529 3963.968 −47.057 

4500 1160.876 3058.637 2085.507 4379.084 534.766 4041.909 −46.916 

4600 1161.701 3084.161 2106.940 4495.213 529.575 4119.968 −46.783 

4700 1162.477 3109.153 2127.999 4611.423 523.972 4198.019 −46.655 

4800 1163.206 3133.635 2148.696 4727.707 518.010 4276.310 −46.535 

4900 1163.892 3157.626 2169.042 4844.062 511.605 4354.580 −46.419 

5000 1164.539 3181.147 2189.050 4960.484 504.862 4433.194 −46.312 

987
 
3.486. Dibenzo[b,s]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-88-1 

Point Group: C1 

Length: 18.20 Å 

Width: 10.47 Å 

Breadth: 4.976 Å 

L/B Ratio: 1.738 

Cartesian coordinates:

C 6.4589 1.3065 -0.5564 C -2.1002 2.4997 -0.2785 H 6.5528 -1.9685 0.4312

C 6.9883 0.0404 -0.1811 C -1.3645 3.6418 -0.0741 H 4.6978 2.4857 -0.8759

C 6.1566 -0.9880 0.1442 C -0.0534 3.5377 0.4110 H 4.2501 -2.8494 0.6231

C 5.1128 1.5131 -0.5879 C 0.5237 2.2970 0.5322 H 2.4511 1.6493 -0.5416

C 4.2106 0.4585 -0.2411 C -2.3922 0.0208 -0.0629 H 2.0231 -3.7513 0.7263

C 4.7390 -0.8053 0.1149 C -1.7454 -1.2153 -0.0943 H -0.4009 -3.4873 0.3340

C 3.8524 -1.8523 0.3960 C -2.4912 -2.4050 -0.3698 H -3.1308 2.5960 -0.6464

C 2.8223 0.6582 -0.2428 C -3.8342 -2.3692 -0.5534 H -1.7990 4.6273 -0.2695

C 1.9303 -0.3519 0.1116 C -3.8413 0.0306 -0.0295 H 0.5067 4.4413 0.6723

C 2.4767 -1.6461 0.3622 C -4.5463 -1.1519 -0.3399 H 1.5586 2.2300 0.8950

C 1.5929 -2.7686 0.5014 C -5.9617 -1.1621 -0.3806 H -1.9506 -3.3588 -0.4588

C 0.2662 -2.6132 0.3044 C -6.6751 -0.0406 -0.0434 H -4.3933 -3.2716 -0.8259

C 0.4824 -0.1783 0.1514 C -5.9887 1.1146 0.3722 H -6.4770 -2.0846 -0.6723

C -0.3166 -1.3140 0.1000 C -4.6161 1.1451 0.3814 H -7.7692 -0.0405 -0.0740

C -0.1765 1.1105 0.2067 H 7.1542 2.1107 -0.8186 H -6.5605 1.9912 0.6948

C -1.5667 1.2115 -0.0344 H 8.0752 -0.0907 -0.1608 H -4.1134 2.0554 0.7346

988
 
Table 3.486: Table of thermodynamic data as a function of temperature for Dibenzo[b,s]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.847 560.915 560.915 ∞

100 125.102 371.617 864.038 −49.242 590.615 646.964 −337.932 

200 246.287 493.536 648.344 −30.962 574.870 709.596 −185.324 

250 316.607 555.989 623.598 −16.902 567.485 744.133 −155.475 

298.15 385.310 617.641 617.641 0.000 560.915 778.767 −136.434 

300 387.920 620.033 617.649 0.715 560.674 780.117 −135.828 

350 456.589 685.039 622.626 21.845 554.632 817.183 −121.955 

400 520.316 750.232 634.504 46.291 549.406 855.047 −111.655 

450 578.061 814.911 650.963 73.776 544.902 893.527 −103.716 

500 629.680 878.540 670.550 103.995 541.022 932.499 −97.415 

600 716.246 1001.309 715.537 171.463 534.790 1011.414 −88.050 

700 784.730 1117.062 764.717 246.642 530.336 1091.234 −81.427 

800 839.704 1225.566 815.616 327.960 527.448 1171.564 −76.494 

900 884.558 1327.145 866.871 414.246 525.918 1252.168 −72.672 

1000 921.663 1422.322 917.708 504.614 525.560 1332.891 −69.622 

1100 952.690 1511.664 967.685 598.377 526.151 1413.614 −67.126 

1200 978.857 1595.713 1016.554 694.991 527.533 1494.226 −65.041 

1300 1001.083 1674.964 1064.182 794.017 529.501 1574.711 −63.271 

1400 1020.079 1749.866 1110.509 895.100 531.907 1655.031 −61.749 

1500 1036.404 1820.815 1155.519 997.944 534.660 1735.169 −60.423 

1600 1050.509 1888.164 1199.222 1102.307 537.613 1815.105 −59.256 

1700 1062.757 1952.227 1241.648 1207.984 540.685 1894.825 −58.220 

1800 1073.442 2013.281 1282.834 1314.806 543.790 1974.435 −57.295 

1900 1082.806 2071.576 1322.824 1422.628 546.895 2053.814 −56.462 

2000 1091.048 2127.330 1361.666 1531.330 549.936 2133.059 −55.709 

2100 1098.334 2180.743 1399.406 1640.806 552.829 2212.140 −55.023 

2200 1104.799 2231.989 1436.094 1750.969 555.571 2291.090 −54.396 

2300 1110.558 2281.229 1471.776 1861.743 558.155 2369.918 −53.821 

2400 1115.706 2328.605 1506.496 1973.060 560.504 2448.584 −53.291 

2500 1120.324 2374.246 1540.299 2084.866 562.630 2527.283 −52.804 

2600 1124.481 2418.268 1573.226 2197.110 564.491 2605.773 −52.350 

2700 1128.234 2460.778 1605.315 2309.749 566.094 2684.275 −51.929 

2800 1131.632 2501.871 1636.605 2422.745 567.409 2762.749 −51.539 

2900 1134.717 2541.636 1667.131 2536.065 568.403 2841.120 −51.173 

3000 1137.527 2580.153 1696.927 2649.679 569.125 2919.492 −50.832 

3100 1140.092 2617.495 1726.023 2763.562 569.487 2997.761 −50.511 

3200 1142.439 2653.729 1754.451 2877.690 569.538 3076.104 −50.211 

3300 1144.592 2688.917 1782.237 2992.043 569.255 3154.494 −49.930 

3400 1146.571 2723.116 1809.410 3106.603 568.608 3232.803 −49.665 

3500 1148.394 2756.379 1835.993 3221.352 567.603 3311.115 −49.415 

3600 1150.077 2788.754 1862.011 3336.277 566.262 3389.557 −49.180 

3700 1151.633 2820.287 1887.486 3451.363 564.553 3468.062 −48.959 

3800 1153.076 2851.018 1912.439 3566.600 562.444 3546.549 −48.750 

3900 1154.415 2880.988 1936.891 3681.975 559.983 3625.041 −48.551 

4000 1155.659 2910.231 1960.861 3797.480 557.149 3703.754 −48.365 

4100 1156.819 2938.781 1984.366 3913.104 553.905 3782.460 −48.188 

4200 1157.900 2966.671 2007.423 4028.841 550.280 3861.241 −48.021 

4300 1158.911 2993.929 2030.049 4144.682 546.259 3940.013 −47.861 

4400 1159.856 3020.583 2052.260 4260.621 541.853 4018.985 −47.710 

4500 1160.742 3046.658 2074.069 4376.651 537.077 4098.125 −47.569 

4600 1161.572 3072.179 2095.490 4492.767 531.873 4177.382 −47.435 

4700 1162.353 3097.168 2116.538 4608.964 526.257 4256.631 −47.306 

4800 1163.087 3121.648 2137.224 4725.236 520.283 4336.121 −47.186 

4900 1163.778 3145.637 2157.559 4841.580 513.866 4415.590 −47.070 

5000 1164.429 3169.155 2177.557 4957.990 507.112 4495.402 −46.962 

989
 
3.487. Naphtho[2,1-a]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-86-9 

Point Group: Cs 

Length: 18.46 Å 

Width: 10.94 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.688 

Cartesian coordinates:

C 5.6575 -3.2935 0.0000 C -1.1309 0.7708 0.0000 H 7.4306 -0.3697 0.0000

C 6.7682 -2.4104 0.0000 C -1.2935 2.1738 0.0000 H 3.5200 -3.4787 0.0000

C 6.5785 -1.0587 0.0000 C -2.6143 2.7306 0.0000 H 5.8997 1.5545 0.0000

C 4.3834 -2.8040 0.0000 C -3.7041 1.9238 0.0000 H 1.9801 -1.5482 0.0000

C 4.1529 -1.3967 0.0000 C -2.3002 -0.0767 0.0000 H 4.4049 3.4687 0.0000

C 5.2594 -0.5166 0.0000 C -3.5712 0.4970 0.0000 H 2.1132 4.4097 0.0000

C 5.0378 0.8757 0.0000 C -3.2605 -2.3063 0.0000 H -0.2972 4.0959 0.0000

C 2.8469 -0.8675 0.0000 C -2.1670 -1.4992 0.0000 H 0.2995 -0.8627 0.0000

C 2.6336 0.5001 0.0000 C -4.5752 -1.7466 0.0000 H -2.7207 3.8214 0.0000

C 3.7507 1.3849 0.0000 C -4.7362 -0.3484 0.0000 H -4.7226 2.3418 0.0000

C 3.5253 2.8143 0.0000 C -6.0472 0.1881 0.0000 H -3.1546 -3.3972 0.0000

C 2.2795 3.3261 0.0000 C -7.1424 -0.6385 0.0000 H -1.1494 -1.9196 0.0000

C 1.2868 1.0572 0.0000 C -6.9768 -2.0379 0.0000 H -6.1636 1.2826 0.0000

C 1.1161 2.4665 0.0000 C -5.7175 -2.5836 0.0000 H -8.1533 -0.2181 0.0000

C -0.1625 3.0070 0.0000 H 5.8404 -4.3731 0.0000 H -7.8615 -2.6827 0.0000

C 0.1678 0.2364 0.0000 H 7.7788 -2.8319 0.0000 H -5.5797 -3.6708 0.0000

990
 
Table 3.487: Table of thermodynamic data as a function of temperature for Naphtho[2,1­

a]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.591 487.992 487.992 ∞

100 127.543 389.048 884.703 −49.565 517.368 571.974 −298.762 

200 247.869 512.281 667.781 −31.100 501.808 632.785 −165.263 

250 318.027 575.070 642.933 −16.966 494.498 666.376 −139.229 

298.15 386.506 636.954 636.954 0.000 487.992 700.086 −122.650 

300 389.106 639.353 636.962 0.717 487.752 701.400 −122.122 

350 457.504 704.523 641.952 21.900 481.764 737.495 −110.063 

400 520.971 769.820 653.857 46.385 476.576 774.382 −101.122 

450 578.498 834.563 670.347 73.897 472.099 811.881 −94.239 

500 629.953 898.229 689.962 104.133 468.237 849.869 −88.783 

600 716.329 1021.029 734.999 171.618 462.021 926.814 −80.685 

700 784.755 1136.789 784.215 246.801 457.572 1004.661 −74.967 

800 839.736 1245.296 835.143 328.122 454.686 1083.019 −70.712 

900 884.622 1346.880 886.421 414.413 453.161 1161.649 −67.419 

1000 921.763 1442.067 937.277 504.789 452.811 1240.399 −64.790 

1100 952.822 1531.420 987.271 598.564 453.414 1319.146 −62.640 

1200 979.013 1615.481 1036.154 695.192 454.811 1397.782 −60.843 

1300 1001.255 1694.745 1083.796 794.235 456.795 1476.289 −59.317 

1400 1020.259 1769.660 1130.135 895.335 459.219 1554.631 −58.003 

1500 1036.589 1840.621 1175.156 998.198 461.989 1632.788 −56.858 

1600 1050.695 1907.983 1218.871 1102.579 464.962 1710.743 −55.849 

1700 1062.940 1972.057 1261.307 1208.275 468.052 1788.481 −54.952 

1800 1073.621 2033.122 1302.502 1315.115 471.176 1866.108 −54.152 

1900 1082.979 2091.426 1342.502 1422.955 474.298 1943.502 −53.429 

2000 1091.216 2147.189 1381.352 1531.673 477.356 2020.762 −52.776 

2100 1098.494 2200.609 1419.102 1641.166 480.265 2097.856 −52.180 

2200 1104.952 2251.863 1455.798 1751.345 483.023 2174.820 −51.636 

2300 1110.704 2301.110 1491.487 1862.133 485.622 2251.659 −51.136 

2400 1115.846 2348.491 1526.214 1973.465 487.985 2328.338 −50.674 

2500 1120.457 2394.138 1560.024 2085.284 490.124 2405.048 −50.250 

2600 1124.608 2438.165 1592.957 2197.541 491.999 2481.548 −49.854 

2700 1128.354 2480.680 1625.053 2310.192 493.614 2558.060 −49.488 

2800 1131.746 2521.777 1656.349 2423.200 494.941 2634.543 −49.147 

2900 1134.827 2561.547 1686.881 2536.531 495.946 2710.924 −48.828 

3000 1137.631 2600.067 1716.681 2650.156 496.678 2787.305 −48.530 

3100 1140.191 2637.412 1745.783 2764.049 497.051 2863.582 −48.250 

3200 1142.533 2673.649 1774.216 2878.187 497.111 2939.933 −47.988 

3300 1144.682 2708.840 1802.007 2992.550 496.837 3016.331 −47.744 

3400 1146.657 2743.042 1829.184 3107.118 496.200 3092.647 −47.512 

3500 1148.476 2776.307 1855.771 3221.876 495.203 3168.967 −47.293 

3600 1150.155 2808.685 1881.794 3336.808 493.870 3245.416 −47.089 

3700 1151.708 2840.219 1907.273 3451.903 492.168 3321.927 −46.896 

3800 1153.147 2870.953 1932.230 3567.146 490.067 3398.421 −46.714 

3900 1154.483 2900.924 1956.686 3682.529 487.613 3474.920 −46.540 

4000 1155.725 2930.169 1980.659 3798.040 484.786 3551.639 −46.379 

4100 1156.882 2958.721 2004.167 3913.671 481.548 3628.352 −46.225 

4200 1157.961 2986.612 2027.228 4029.414 477.930 3705.138 −46.079 

4300 1158.969 3013.871 2049.857 4145.261 473.915 3781.916 −45.940 

4400 1159.912 3040.526 2072.071 4261.205 469.514 3858.894 −45.810 

4500 1160.795 3066.603 2093.883 4377.241 464.743 3936.039 −45.687 

4600 1161.624 3092.125 2115.307 4493.363 459.544 4013.302 −45.572 

4700 1162.402 3117.116 2136.357 4609.564 453.934 4090.556 −45.460 

4800 1163.134 3141.596 2157.046 4725.841 447.964 4168.051 −45.357 

4900 1163.824 3165.586 2177.384 4842.190 441.553 4245.525 −45.257 

5000 1164.473 3189.105 2197.384 4958.605 434.803 4323.342 −45.165 

991
 
3.488. Phenanthro[9,10-a]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115791-73-6 

Point Group: C1 

Length: 18.04 Å 

Width: 10.40 Å 

Breadth: 5.374 Å 

L/B Ratio: 1.736 

Cartesian coordinates:

C 1.1386 -2.2779 0.7738 C -0.3467 1.8673 0.4567 H 7.4646 0.1648 -1.1446

C 1.9419 -1.2100 0.3180 C 0.0345 0.5040 0.2139 H 5.8710 -1.7094 -0.7642

C 3.2903 -1.4899 0.0193 C -1.6758 2.2393 0.4954 H -7.8178 -1.8968 -0.8661

C 3.7576 -2.8200 0.0612 C -2.7012 1.3001 0.2388 H -8.4534 0.4144 -0.2563

C 2.9343 -3.8496 0.4562 C -2.3350 -0.0312 -0.0942 H -6.7118 2.1038 0.2868

C 1.6181 -3.5675 0.8419 C -0.9666 -0.3949 -0.1031 H -5.4265 -2.5724 -0.9440

C 4.2100 -0.4102 -0.2703 C -4.0616 1.6615 0.2769 H -4.3382 2.6896 0.5413

C 3.7750 0.9165 -0.1267 C -5.0456 0.7294 -0.0181 H -3.0568 -1.9951 -0.6683

C 2.3809 1.1856 0.1625 C -4.6786 -0.6062 -0.3669 H -1.9511 3.2810 0.7036

C 1.4529 0.1575 0.2299 C -3.3401 -0.9693 -0.4015 H -0.7201 -1.4332 -0.3699

C 4.7031 1.9621 -0.3230 C -6.4403 1.0772 0.0158 H 0.3755 3.8991 0.8125

C 6.0061 1.6956 -0.6794 C -7.3901 0.1547 -0.2806 H 2.7524 3.3232 0.4090

C 6.4300 0.3702 -0.8514 C -7.0227 -1.1813 -0.6324 H 4.8039 -3.0199 -0.2164

C 5.5457 -0.6647 -0.6458 C -5.7179 -1.5508 -0.6749 H 3.3045 -4.8792 0.4871

C 1.9715 2.5483 0.3828 H 4.3703 3.0024 -0.1917 H 0.9729 -4.3765 1.2000

C 0.6777 2.8702 0.5858 H 6.7156 2.5153 -0.8326 H 0.1051 -2.0820 1.0911

992
 
Table 3.488: Table of thermodynamic data as a function of temperature for Phenanthro[9,10­

a]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.366 541.622 541.622 ∞

100 126.738 379.096 874.380 −49.528 571.035 626.636 −327.314 

200 247.746 502.035 657.542 −31.101 555.436 688.463 −179.804 

250 318.046 564.813 632.690 −16.969 548.124 722.566 −150.969 

298.15 386.647 626.711 626.711 0.000 541.622 756.770 −132.580 

300 389.252 629.110 626.718 0.718 541.382 758.103 −131.995 

350 457.763 694.311 631.711 21.910 535.404 794.710 −118.601 

400 521.319 759.649 643.622 46.411 530.231 832.106 −108.660 

450 578.907 824.436 660.121 73.942 525.774 870.113 −100.998 

500 630.395 888.148 679.749 104.199 521.933 908.606 −94.919 

600 716.773 1011.029 724.814 171.729 515.762 986.554 −85.885 

700 785.149 1126.855 774.062 246.955 511.355 1065.398 −79.499 

800 840.061 1235.410 825.021 328.312 508.505 1144.747 −74.743 

900 884.878 1337.029 876.327 414.632 507.009 1224.364 −71.059 

1000 921.959 1432.239 927.209 505.030 506.682 1304.097 −68.118 

1100 952.967 1521.608 977.225 598.821 507.302 1383.826 −65.711 

1200 979.118 1605.680 1026.128 695.462 508.711 1463.443 −63.701 

1300 1001.329 1684.952 1073.787 794.514 510.704 1542.930 −61.994 

1400 1020.309 1759.871 1120.142 895.620 513.134 1622.251 −60.526 

1500 1036.621 1830.835 1165.177 998.487 515.909 1701.387 −59.246 

1600 1050.713 1898.198 1208.904 1102.870 518.883 1780.320 −58.120 

1700 1062.948 1962.273 1251.350 1208.568 521.974 1859.037 −57.120 

1800 1073.621 2023.338 1292.556 1315.408 525.099 1937.642 −56.228 

1900 1082.974 2081.642 1332.564 1423.248 528.220 2016.014 −55.423 

2000 1091.206 2137.405 1371.422 1531.965 531.278 2094.253 −54.695 

2100 1098.481 2190.824 1409.178 1641.457 534.186 2172.326 −54.033 

2200 1104.937 2242.078 1445.880 1751.634 536.942 2250.268 −53.427 

2300 1110.687 2291.323 1481.575 1862.421 539.540 2328.086 −52.871 

2400 1115.828 2338.704 1516.308 1973.751 541.901 2405.743 −52.359 

2500 1120.439 2384.350 1550.122 2085.569 544.039 2483.431 −51.887 

2600 1124.589 2428.377 1583.060 2197.824 545.912 2560.910 −51.448 

2700 1128.335 2470.890 1615.160 2310.473 547.525 2638.401 −51.042 

2800 1131.728 2511.988 1646.459 2423.479 548.850 2715.864 −50.664 

2900 1134.808 2551.756 1676.994 2536.808 549.853 2793.224 −50.310 

3000 1137.613 2590.276 1706.799 2650.432 550.583 2870.583 −49.980 

3100 1140.173 2627.620 1735.903 2764.323 550.955 2947.840 −49.670 

3200 1142.516 2663.857 1764.338 2878.459 551.013 3025.170 −49.380 

3300 1144.665 2699.047 1792.132 2992.820 550.737 3102.547 −49.108 

3400 1146.640 2733.249 1819.312 3107.386 550.098 3179.843 −48.851 

3500 1148.460 2766.514 1845.901 3222.142 549.099 3257.142 −48.609 

3600 1150.140 2798.891 1871.926 3337.074 547.765 3334.570 −48.382 

3700 1151.693 2830.425 1897.407 3452.166 546.062 3412.061 −48.169 

3800 1153.133 2861.158 1922.366 3567.408 543.959 3489.534 −47.966 

3900 1154.469 2891.128 1946.823 3682.789 541.503 3567.013 −47.774 

4000 1155.712 2920.373 1970.798 3798.299 538.675 3644.712 −47.594 

4100 1156.869 2948.925 1994.308 3913.929 535.436 3722.404 −47.423 

4200 1157.948 2976.816 2017.370 4029.670 531.816 3800.170 −47.261 

4300 1158.957 3004.075 2040.001 4145.516 527.800 3877.927 −47.107 

4400 1159.900 3030.729 2062.216 4261.460 523.398 3955.885 −46.961 

4500 1160.784 3056.806 2084.029 4377.494 518.626 4034.010 −46.825 

4600 1161.613 3082.328 2105.455 4493.615 513.426 4112.252 −46.695 

4700 1162.392 3107.318 2126.506 4609.815 507.815 4190.486 −46.571 

4800 1163.124 3131.798 2147.196 4726.091 501.844 4268.961 −46.455 

4900 1163.814 3155.788 2167.535 4842.439 495.431 4347.415 −46.343 

5000 1164.464 3179.307 2187.536 4958.853 488.680 4426.212 −46.239 

993
 
3.489. Dibenzo[a,c]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-70-1 

Point Group: C1 

Length: 17.96 Å 

Width: 10.46 Å 

Breadth: 5.030 Å 

L/B Ratio: 1.717 

Cartesian coordinates:

C 6.4202 1.5587 0.5633 C -1.3519 0.1171 -0.1177 H 7.1038 -1.6579 -0.3440

C 7.1678 0.4092 0.2432 C -1.9573 -1.1423 -0.1521 H 4.4500 2.4109 0.7882

C 6.5290 -0.7588 -0.0947 C -2.2134 1.2917 -0.2065 H 5.0387 -2.9116 -0.7143

C 5.0477 1.5211 0.5383 C -3.5990 1.1629 0.0147 H 2.5594 -3.0105 -0.7632

C 4.3658 0.3308 0.1911 C -4.4243 2.3033 -0.0217 H 0.1963 2.2522 0.6644

C 5.1157 -0.8162 -0.1252 C -3.9116 3.5420 -0.3421 H 2.6536 2.3187 0.7994

C 4.4379 -2.0274 -0.4723 C -2.5557 3.6610 -0.6603 H 0.7984 -3.1165 -0.6478

C 3.0814 -2.0781 -0.5001 C -1.7300 2.5575 -0.5947 H -1.6694 -3.2780 -0.4413

C 2.9269 0.2659 0.1531 C -4.1890 -0.1482 0.2074 H -5.4967 2.1867 0.1979

C 2.2882 -0.9264 -0.1912 C -3.3891 -1.2893 0.0452 H -4.5609 4.4228 -0.3670

C 0.7767 1.3588 0.3965 C -3.9899 -2.5610 0.1346 H -2.1510 4.6322 -0.9635

C 2.1334 1.4027 0.4785 C -5.3348 -2.6921 0.4089 H -0.6703 2.6763 -0.8589

C 0.0822 0.1773 -0.0087 C -6.1243 -1.5523 0.6030 H -3.3680 -3.4567 -0.0125

C 0.8505 -0.9827 -0.2271 C -5.5586 -0.2993 0.4991 H -5.7886 -3.6859 0.4796

C 0.1916 -2.2215 -0.4433 H 6.9435 2.4819 0.8325 H -7.1895 -1.6603 0.8317

C -1.1647 -2.3041 -0.3512 H 8.2614 0.4564 0.2672 H -6.1738 0.6031 0.6343

994
 
Table 3.489: Table of thermodynamic data as a function of temperature for Dibenzo[a,c]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.260 509.781 509.781 ∞

100 127.250 378.728 872.632 −49.390 539.333 594.970 −310.774 

200 246.934 501.588 656.501 −30.983 523.714 656.830 −171.543 

250 316.797 564.134 631.745 −16.903 516.350 690.962 −144.366 

298.15 385.159 625.789 625.789 0.000 509.781 725.204 −127.050 

300 387.758 628.179 625.796 0.715 509.539 726.539 −126.499 

350 456.183 693.142 630.770 21.830 503.483 763.198 −113.899 

400 519.756 758.268 642.639 46.252 498.232 800.658 −104.553 

450 577.413 822.876 659.084 73.706 493.697 838.739 −97.356 

500 628.990 886.434 678.651 103.891 489.784 877.314 −91.650 

600 715.545 1009.076 723.593 171.290 483.482 955.446 −83.177 

700 784.064 1124.723 772.724 246.400 478.960 1034.494 −77.193 

800 839.083 1233.141 823.574 327.654 476.007 1114.063 −72.739 

900 883.986 1334.650 874.782 413.880 474.417 1193.913 −69.291 

1000 921.138 1429.769 925.576 504.193 474.004 1273.889 −66.540 

1100 952.209 1519.063 975.513 597.906 474.546 1353.869 −64.289 

1200 978.416 1603.072 1024.344 694.473 475.881 1433.743 −62.408 

1300 1000.679 1682.289 1071.937 793.458 477.807 1513.494 −60.812 

1400 1019.708 1757.162 1118.233 894.502 480.174 1593.083 −59.437 

1500 1036.064 1828.087 1163.213 997.310 482.891 1672.493 −58.240 

1600 1050.197 1895.415 1206.889 1101.640 485.812 1751.702 −57.186 

1700 1062.469 1959.459 1249.290 1207.288 488.854 1830.699 −56.249 

1800 1073.176 2020.498 1290.453 1314.082 491.932 1909.586 −55.414 

1900 1082.561 2078.779 1330.421 1421.879 495.011 1988.244 −54.660 

2000 1090.821 2134.521 1369.243 1530.557 498.029 2066.770 −53.977 

2100 1098.123 2187.923 1406.965 1640.011 500.899 2145.132 −53.356 

2200 1104.603 2239.160 1443.636 1750.154 503.621 2223.365 −52.788 

2300 1110.375 2288.391 1479.301 1860.908 506.186 2301.475 −52.267 

2400 1115.536 2335.760 1514.006 1972.209 508.518 2379.426 −51.786 

2500 1120.165 2381.394 1547.795 2083.998 510.627 2457.410 −51.344 

2600 1124.332 2425.410 1580.707 2196.226 512.473 2535.185 −50.931 

2700 1128.094 2467.914 1612.784 2308.851 514.062 2612.973 −50.550 

2800 1131.501 2509.003 1644.063 2421.833 515.363 2690.734 −50.195 

2900 1134.594 2548.764 1674.577 2535.140 516.344 2768.393 −49.863 

3000 1137.411 2587.276 1704.362 2648.743 517.054 2846.052 −49.553 

3100 1139.982 2624.614 1733.448 2762.614 517.405 2923.609 −49.261 

3200 1142.335 2660.845 1761.866 2876.732 517.445 3001.240 −48.989 

3300 1144.494 2696.030 1789.644 2991.075 517.152 3078.918 −48.734 

3400 1146.478 2730.227 1816.807 3105.625 516.496 3156.516 −48.493 

3500 1148.306 2763.487 1843.382 3220.365 515.481 3234.117 −48.266 

3600 1149.993 2795.860 1869.393 3335.282 514.132 3311.849 −48.053 

3700 1151.554 2827.390 1894.860 3450.360 512.415 3389.643 −47.852 

3800 1153.000 2858.119 1919.806 3565.588 510.298 3467.420 −47.662 

3900 1154.342 2888.086 1944.252 3680.956 507.829 3545.202 −47.482 

4000 1155.591 2917.328 1968.214 3796.454 504.989 3623.205 −47.313 

4100 1156.753 2945.877 1991.713 3912.072 501.738 3701.202 −47.153 

4200 1157.838 2973.765 2014.764 4027.802 498.107 3779.273 −47.001 

4300 1158.851 3001.021 2037.385 4143.637 494.080 3857.336 −46.856 

4400 1159.799 3027.674 2059.590 4259.570 489.668 3935.599 −46.721 

4500 1160.686 3053.748 2081.394 4375.595 484.885 4014.029 −46.593 

4600 1161.519 3079.268 2102.810 4491.705 479.676 4092.577 −46.472 

4700 1162.302 3104.256 2123.852 4607.897 474.056 4171.118 −46.356 

4800 1163.038 3128.734 2144.533 4724.164 468.076 4249.899 −46.247 

4900 1163.731 3152.722 2164.865 4840.503 461.655 4328.659 −46.143 

5000 1164.384 3176.240 2184.858 4956.909 454.896 4407.763 −46.047 

995
 
3.490. Dibenzo[c,s]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-50-7 

Point Group: C1 

Length: 18.09 Å 

Width: 10.51 Å 

Breadth: 4.855 Å 

L/B Ratio: 1.721 

Cartesian coordinates:

C -6.0903 0.3726 -0.5223 C 0.4991 0.2866 -0.0133 H -6.0307 -2.8801 0.4691

C -6.5716 -0.8965 -0.1503 C -0.0838 -0.9851 -0.0020 H -4.4053 1.6463 -0.7871

C -5.6811 -1.8741 0.2100 C 0.7354 -2.1366 -0.1535 H -3.7736 -3.6692 0.7073

C -4.7483 0.6536 -0.4660 C 2.0887 -2.0286 -0.2662 H -1.3425 -3.3007 0.4606

C -3.8002 -0.3080 -0.0296 C 1.9327 0.3775 0.0932 H 1.1259 2.8555 -0.7365

C -4.2902 -1.6050 0.2358 C 2.7190 -0.7696 -0.1040 H -0.3235 4.8325 -0.5482

C -3.3785 -2.6744 0.4720 C 3.9659 1.6600 0.5453 H -2.6547 4.5810 0.3158

C -2.0437 -2.4598 0.3543 C 2.6135 1.5795 0.4851 H -3.5979 2.3347 0.6416

C -2.3780 -0.0545 0.0718 C 4.7823 0.5342 0.2117 H 0.2620 -3.1283 -0.2010

C -1.5187 -1.1502 0.1262 C 4.1613 -0.6868 -0.0993 H 2.7167 -2.9144 -0.4464

C -1.7837 1.2714 0.0860 C 4.9736 -1.8051 -0.3996 H 4.4597 2.5872 0.8586

C -0.3915 1.4320 -0.1023 C 6.3436 -1.6971 -0.3985 H 2.0173 2.4565 0.7717

C 0.0858 2.7260 -0.4078 C 6.9593 -0.4699 -0.0919 H 4.4845 -2.7626 -0.6341

C -0.7164 3.8398 -0.3062 C 6.1922 0.6295 0.2114 H 6.9659 -2.5661 -0.6364

C -2.0366 3.6960 0.1343 H -6.7982 1.1347 -0.8649 H 8.0518 -0.3995 -0.0958

C -2.5544 2.4334 0.3128 H -7.6475 -1.0963 -0.1716 H 6.6624 1.5889 0.4553

996
 
Table 3.490: Table of thermodynamic data as a function of temperature for Dibenzo[c,s]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.820 550.043 550.043 ∞

100 125.318 372.477 864.285 −49.181 579.804 636.066 −332.240 

200 245.924 494.340 648.898 −30.912 564.047 698.613 −182.455 

250 316.085 556.693 624.193 −16.875 556.640 733.111 −153.172 

298.15 384.705 618.245 618.245 0.000 550.043 767.714 −134.498 

300 387.313 620.633 618.252 0.714 549.800 769.064 −133.903 

350 455.960 685.544 623.222 21.813 543.727 806.102 −120.302 

400 519.703 750.653 635.083 46.228 538.469 843.942 −110.205 

450 577.483 815.261 651.521 73.683 533.936 882.403 −102.425 

500 629.143 878.832 671.084 103.874 530.028 921.359 −96.252 

600 715.782 1001.510 716.023 171.292 523.746 1000.250 −87.078 

700 784.320 1117.196 765.157 246.427 519.249 1080.053 −80.593 

800 839.331 1225.648 816.014 327.707 516.321 1160.373 −75.763 

900 884.213 1327.184 867.232 413.957 514.756 1240.970 −72.023 

1000 921.341 1422.327 918.035 504.292 514.364 1321.692 −69.037 

1100 952.389 1511.639 967.981 598.023 514.925 1402.415 −66.594 

1200 978.575 1595.662 1016.822 694.608 516.277 1483.031 −64.553 

1300 1000.820 1674.892 1064.425 793.607 518.218 1563.522 −62.822 

1400 1019.832 1749.774 1110.729 894.664 520.599 1643.851 −61.332 

1500 1036.174 1820.707 1155.717 997.485 523.327 1723.998 −60.034 

1600 1050.295 1888.041 1199.401 1101.825 526.259 1803.946 −58.892 

1700 1062.557 1952.092 1241.808 1207.482 529.309 1883.679 −57.877 

1800 1073.255 2013.135 1282.978 1314.284 532.396 1963.303 −56.972 

1900 1082.632 2071.420 1322.952 1422.089 535.482 2042.697 −56.157 

2000 1090.886 2127.166 1361.779 1530.773 538.507 2121.959 −55.419 

2100 1098.182 2180.571 1399.507 1640.234 541.384 2201.056 −54.747 

2200 1104.657 2231.811 1436.182 1750.382 544.111 2280.024 −54.134 

2300 1110.425 2281.044 1471.852 1861.142 546.682 2358.869 −53.571 

2400 1115.582 2328.414 1506.562 1972.447 549.018 2437.555 −53.051 

2500 1120.208 2374.050 1540.354 2084.241 551.131 2516.273 −52.574 

2600 1124.371 2418.068 1573.271 2196.473 552.982 2594.782 −52.129 

2700 1128.130 2460.574 1605.351 2309.101 554.574 2673.305 −51.717 

2800 1131.534 2501.664 1636.633 2422.087 555.879 2751.799 −51.334 

2900 1134.626 2541.426 1667.151 2535.398 556.863 2830.192 −50.976 

3000 1137.440 2579.939 1696.938 2649.003 557.576 2908.585 −50.642 

3100 1140.010 2617.278 1726.028 2762.878 557.930 2986.875 −50.327 

3200 1142.361 2653.510 1754.448 2876.998 557.973 3065.240 −50.034 

3300 1144.518 2688.696 1782.228 2991.343 557.682 3143.652 −49.759 

3400 1146.501 2722.893 1809.394 3105.896 557.028 3221.983 −49.499 

3500 1148.327 2756.154 1835.971 3220.638 556.016 3300.318 −49.254 

3600 1150.014 2788.527 1861.984 3335.556 554.669 3378.782 −49.024 

3700 1151.573 2820.058 1887.453 3450.637 552.953 3457.310 −48.807 

3800 1153.018 2850.788 1912.402 3565.867 550.839 3535.820 −48.602 

3900 1154.360 2880.755 1936.849 3681.237 548.372 3614.335 −48.408 

4000 1155.607 2909.997 1960.813 3796.736 545.533 3693.072 −48.226 

4100 1156.769 2938.547 1984.314 3912.356 542.283 3771.801 −48.052 

4200 1157.853 2966.435 2007.367 4028.087 538.654 3850.606 −47.888 

4300 1158.865 2993.692 2029.989 4143.924 534.628 3929.401 −47.732 

4400 1159.812 3020.345 2052.195 4259.858 530.218 4008.397 −47.585 

4500 1160.700 3046.419 2074.000 4375.884 525.437 4087.560 −47.446 

4600 1161.532 3071.939 2095.418 4491.996 520.229 4166.842 −47.315 

4700 1162.314 3096.928 2116.462 4608.189 514.610 4246.115 −47.189 

4800 1163.049 3121.406 2137.144 4724.457 508.631 4325.629 −47.071 

4900 1163.742 3145.395 2157.477 4840.797 502.211 4405.122 −46.958 

5000 1164.394 3168.912 2177.471 4957.204 495.453 4484.958 −46.853 

997
 
3.491. Dibenzo[a,m]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-83-6 

Point Group: Cs 

Length: 18.50 Å 

Width: 10.75 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.722 

Cartesian coordinates:

C 6.1412 -2.8850 0.0000 C -0.5238 0.6526 0.0000 H 2.7503 -2.4627 0.0000

C 6.5345 -1.5641 0.0000 C -1.4469 1.7264 0.0000 H 4.4763 -4.2679 0.0000

C 3.8244 -2.2208 0.0000 C -2.8150 1.4628 0.0000 H 7.0484 1.0698 0.0000

C 4.7777 -3.2153 0.0000 C -1.0001 -0.6571 0.0000 H 5.3627 2.8913 0.0000

C 4.2047 -0.8638 0.0000 C -2.3729 -0.9232 0.0000 H 3.0387 3.6179 0.0000

C 5.5712 -0.5352 0.0000 C -3.2944 0.1489 0.0000 H 1.5094 -1.1371 0.0000

C 5.9753 0.8465 0.0000 C -4.1837 -2.5430 0.0000 H 0.7308 4.3846 0.0000

C 5.0570 1.8387 0.0000 C -2.8578 -2.2792 0.0000 H -1.7000 3.8946 0.0000

C 3.2167 0.1968 0.0000 C -5.1498 -1.4757 0.0000 H -3.5424 2.2909 0.0000

C 3.6475 1.5431 0.0000 C -4.7152 -0.1390 0.0000 H -0.2743 -1.4867 0.0000

C 2.7016 2.5737 0.0000 C -5.6734 0.8944 0.0000 H -4.5548 -3.5744 0.0000

C 1.8469 -0.0827 0.0000 C -7.0197 0.6016 0.0000 H -2.1204 -3.0901 0.0000

C 0.9013 0.9403 0.0000 C -7.4511 -0.7333 0.0000 H -5.3188 1.9366 0.0000

C 1.3374 2.2874 0.0000 C -6.5305 -1.7590 0.0000 H -7.7592 1.4089 0.0000

C 0.3623 3.3522 0.0000 H 6.8901 -3.6838 0.0000 H -8.5234 -0.9542 0.0000

C -0.9603 3.0857 0.0000 H 7.5986 -1.3018 0.0000 H -6.8632 -2.8033 0.0000

998
 
Table 3.491: Table of thermodynamic data as a function of temperature for Dibenzo[a,m]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.359 476.120 476.120 ∞

100 126.899 380.443 875.457 −49.501 505.561 561.027 −293.044 

200 247.574 503.332 658.750 −31.084 489.953 622.720 −162.634 

250 317.868 566.071 633.912 −16.960 482.632 656.760 −137.220 

298.15 386.438 627.935 627.935 0.000 476.120 690.903 −121.041 

300 389.041 630.333 627.942 0.717 475.881 692.234 −120.526 

350 457.502 695.498 632.932 21.898 469.890 728.781 −108.762 

400 521.009 760.797 644.837 46.384 464.704 766.118 −100.043 

450 578.562 825.547 661.326 73.899 460.230 804.069 −93.332 

500 630.032 889.220 680.943 104.139 456.371 842.508 −88.014 

600 716.424 1012.036 725.982 171.632 450.164 920.352 −80.122 

700 784.856 1127.812 775.204 246.826 445.725 999.098 −74.552 

800 839.838 1236.332 826.137 328.157 442.849 1078.353 −70.408 

900 884.724 1337.929 877.420 414.458 441.334 1157.879 −67.200 

1000 921.863 1433.126 928.282 504.844 440.994 1237.523 −64.640 

1100 952.919 1522.488 978.281 598.628 441.608 1317.164 −62.546 

1200 979.106 1606.557 1027.169 695.266 443.013 1396.693 −60.795 

1300 1001.344 1685.829 1074.816 794.318 445.006 1476.092 −59.309 

1400 1020.344 1760.750 1121.160 895.427 447.439 1555.324 −58.029 

1500 1036.669 1831.717 1166.186 998.298 450.218 1634.373 −56.913 

1600 1050.770 1899.084 1209.905 1102.686 453.198 1713.218 −55.930 

1700 1063.010 1963.162 1252.345 1208.389 456.295 1791.846 −55.056 

1800 1073.686 2024.231 1293.544 1315.236 459.426 1870.361 −54.275 

1900 1083.041 2082.538 1333.547 1423.083 462.554 1948.644 −53.571 

2000 1091.273 2138.305 1372.401 1531.807 465.619 2026.793 −52.933 

2100 1098.548 2191.728 1410.154 1641.306 468.533 2104.776 −52.352 

2200 1105.003 2242.984 1446.853 1751.489 471.296 2182.627 −51.821 

2300 1110.752 2292.233 1482.545 1862.283 473.900 2260.354 −51.333 

2400 1115.890 2339.617 1517.275 1973.619 476.268 2337.920 −50.882 

2500 1120.499 2385.265 1551.087 2085.443 478.412 2415.518 −50.468 

2600 1124.647 2429.294 1584.023 2197.704 480.290 2492.905 −50.082 

2700 1128.391 2471.809 1616.121 2310.359 481.910 2570.304 −49.724 

2800 1131.782 2512.909 1647.419 2423.370 483.240 2647.674 −49.392 

2900 1134.860 2552.679 1677.953 2536.705 484.249 2724.942 −49.080 

3000 1137.662 2591.200 1707.756 2650.333 484.984 2802.209 −48.790 

3100 1140.221 2628.547 1736.860 2764.229 485.360 2879.373 −48.516 

3200 1142.562 2664.785 1765.294 2878.370 485.423 2956.611 −48.261 

3300 1144.709 2699.976 1793.087 2992.735 485.152 3033.895 −48.022 

3400 1146.682 2734.179 1820.266 3107.306 484.517 3111.098 −47.795 

3500 1148.500 2767.445 1846.855 3222.066 483.522 3188.304 −47.582 

3600 1150.178 2799.823 1872.878 3337.001 482.192 3265.639 −47.382 

3700 1151.730 2831.358 1898.359 3452.098 480.492 3343.037 −47.194 

3800 1153.168 2862.092 1923.318 3567.344 478.393 3420.417 −47.016 

3900 1154.503 2892.064 1947.775 3682.728 475.941 3497.801 −46.847 

4000 1155.744 2921.309 1971.749 3798.241 473.116 3575.407 −46.689 

4100 1156.900 2949.862 1995.259 3913.874 469.880 3653.005 −46.539 

4200 1157.979 2977.754 2018.321 4029.619 466.263 3730.677 −46.397 

4300 1158.986 3005.013 2040.951 4145.468 462.250 3808.341 −46.261 

4400 1159.928 3031.669 2063.166 4261.414 457.851 3886.205 −46.134 

4500 1160.811 3057.746 2084.979 4377.451 453.082 3964.235 −46.015 

4600 1161.639 3083.268 2106.404 4493.574 447.885 4042.384 −45.902 

4700 1162.417 3108.259 2127.455 4609.777 442.276 4120.524 −45.794 

4800 1163.148 3132.740 2148.145 4726.056 436.307 4198.905 −45.692 

4900 1163.837 3156.730 2168.484 4842.406 429.897 4277.264 −45.595 

5000 1164.486 3180.249 2188.485 4958.822 423.148 4355.967 −45.506 

999
 
3.492. Naphtho[1,2-b]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-82-5 

Point Group: Cs 

Length: 18.45 Å 

Width: 10.50 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.757 

Cartesian coordinates:

C 6.4312 -2.7026 0.0000 C -0.4868 0.3162 0.0000 H 3.0184 -2.5448 0.0000

C 6.7205 -1.3543 0.0000 C -1.4858 1.2945 0.0000 H 4.8790 -4.2102 0.0000

C 4.0702 -2.2193 0.0000 C -2.1648 -1.4300 0.0000 H 7.0301 1.3103 0.0000

C 5.0984 -3.1375 0.0000 C -0.8522 -1.0559 0.0000 H 5.2102 2.9971 0.0000

C 4.3438 -0.8377 0.0000 C -3.1986 -0.4564 0.0000 H 2.8357 3.5419 0.0000

C 5.6806 -0.4042 0.0000 C -2.8631 0.9037 0.0000 H 1.6817 -1.3185 0.0000

C 5.9771 1.0058 0.0000 C -3.9107 1.8830 0.0000 H 0.4664 4.1215 0.0000

C 4.9863 1.9241 0.0000 C -5.2164 1.5177 0.0000 H -1.9182 3.4301 0.0000

C 3.2745 0.1433 0.0000 C -4.5868 -0.8534 0.0000 H -2.4518 -2.4929 0.0000

C 3.6017 1.5223 0.0000 C -5.5880 0.1341 0.0000 H -0.0482 -1.8081 0.0000

C 2.5833 2.4741 0.0000 C -6.9488 -0.2482 0.0000 H -3.6212 2.9449 0.0000

C 1.9353 -0.2409 0.0000 C -7.2956 -1.5784 0.0000 H -6.0122 2.2713 0.0000

C 0.9073 0.7073 0.0000 C -6.2970 -2.5692 0.0000 H -7.7210 0.5294 0.0000

C 1.2403 2.0825 0.0000 C -4.9693 -2.2145 0.0000 H -8.3491 -1.8764 0.0000

C 0.1884 3.0612 0.0000 H 7.2403 -3.4402 0.0000 H -6.5868 -3.6250 0.0000

C -1.1107 2.6822 0.0000 H 7.7611 -1.0104 0.0000 H -4.1786 -2.9803 0.0000

1000
 
Table 3.492: Table of thermodynamic data as a function of temperature for Naphtho[1,2-b]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.179 481.151 481.151 ∞

100 126.721 381.825 874.652 −49.283 510.810 566.138 −295.714 

200 246.406 504.253 658.938 −30.937 495.130 627.713 −163.938 

250 316.356 566.693 634.217 −16.881 487.742 661.714 −138.255 

298.15 384.671 628.268 628.268 0.000 481.151 695.834 −121.905 

300 387.266 630.656 628.276 0.714 480.908 697.165 −121.385 

350 455.563 695.533 633.243 21.801 474.824 733.703 −109.497 

400 519.000 760.568 645.096 46.189 469.539 771.045 −100.686 

450 576.552 825.080 661.518 73.603 464.964 809.013 −93.906 

500 628.067 888.544 681.058 103.743 461.006 847.481 −88.534 

600 714.614 1011.015 725.936 171.047 454.609 925.410 −80.562 

700 783.218 1126.524 774.998 246.068 449.998 1004.272 −74.938 

800 838.361 1234.837 825.782 327.244 446.967 1083.667 −70.755 

900 883.389 1336.267 876.929 413.404 445.311 1163.351 −67.518 

1000 920.653 1431.330 927.667 503.663 444.844 1243.168 −64.935 

1100 951.818 1520.582 977.553 597.332 445.342 1322.994 −62.822 

1200 978.104 1604.560 1026.340 693.865 446.643 1402.718 −61.057 

1300 1000.429 1683.756 1073.893 792.821 448.540 1482.321 −59.559 

1400 1019.507 1758.612 1120.153 893.842 450.885 1561.765 −58.269 

1500 1035.903 1829.524 1165.101 996.633 453.584 1641.030 −57.145 

1600 1050.066 1896.842 1208.749 1100.949 456.491 1720.097 −56.154 

1700 1062.363 1960.880 1251.124 1206.584 459.520 1798.951 −55.274 

1800 1073.090 2021.913 1292.264 1313.369 462.589 1877.696 −54.488 

1900 1082.491 2080.190 1332.212 1421.158 465.660 1956.213 −53.779 

2000 1090.764 2135.929 1371.014 1529.830 468.672 2034.598 −53.137 

2100 1098.076 2189.328 1408.719 1639.279 471.537 2112.819 −52.552 

2200 1104.564 2240.563 1445.374 1749.417 474.254 2190.912 −52.018 

2300 1110.344 2289.793 1481.024 1860.168 476.816 2268.882 −51.527 

2400 1115.510 2337.160 1515.716 1971.466 479.145 2346.693 −51.073 

2500 1120.144 2382.793 1549.492 2083.252 481.251 2424.537 −50.657 

2600 1124.314 2426.808 1582.393 2195.479 483.096 2502.172 −50.268 

2700 1128.079 2469.312 1614.460 2308.102 484.683 2579.820 −49.909 

2800 1131.488 2510.400 1645.728 2421.083 485.983 2657.441 −49.574 

2900 1134.584 2550.161 1676.233 2534.389 486.963 2734.960 −49.261 

3000 1137.403 2588.673 1706.010 2647.990 487.671 2812.479 −48.969 

3100 1139.975 2626.011 1735.088 2761.861 488.022 2889.896 −48.693 

3200 1142.330 2662.241 1763.498 2875.978 488.061 2967.388 −48.437 

3300 1144.489 2697.426 1791.268 2990.321 487.768 3044.927 −48.196 

3400 1146.474 2731.623 1818.425 3104.870 487.111 3122.385 −47.969 

3500 1148.303 2764.883 1844.994 3219.610 486.096 3199.847 −47.754 

3600 1149.991 2797.255 1870.998 3334.526 484.747 3277.438 −47.553 

3700 1151.552 2828.786 1896.460 3449.604 483.029 3355.093 −47.364 

3800 1152.999 2859.515 1921.401 3564.833 480.913 3432.730 −47.185 

3900 1154.342 2889.482 1945.841 3680.201 478.444 3510.373 −47.015 

4000 1155.590 2918.724 1969.799 3795.698 475.603 3588.237 −46.857 

4100 1156.753 2947.273 1993.293 3911.316 472.352 3666.094 −46.706 

4200 1157.838 2975.161 2016.340 4027.046 468.721 3744.026 −46.563 

4300 1158.851 3002.417 2038.956 4142.881 464.694 3821.949 −46.427 

4400 1159.799 3029.070 2061.157 4258.814 460.282 3900.072 −46.299 

4500 1160.687 3055.144 2082.957 4374.839 455.500 3978.363 −46.179 

4600 1161.520 3080.663 2104.370 4490.950 450.291 4056.772 −46.065 

4700 1162.303 3105.652 2125.409 4607.141 444.670 4135.172 −45.956 

4800 1163.039 3130.130 2146.087 4723.409 438.691 4213.814 −45.855 

4900 1163.732 3154.118 2166.415 4839.748 432.270 4292.434 −45.757 

5000 1164.385 3177.635 2186.405 4956.154 425.511 4371.399 −45.667 

1001
 
3.493. Benzo[a]naphtho[1,2-j]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 112498-94-9 

Point Group: C1 

Length: 18.30 Å 

Width: 10.33 Å 

Breadth: 5.039 Å 

L/B Ratio: 1.772 

Cartesian coordinates:

C 6.9002 -0.9060 0.0690 C -1.7930 0.6890 0.0043 H 7.1874 2.4186 -0.5756

C 7.4962 0.3141 -0.1854 C -1.1901 1.9814 -0.1436 H 4.6997 2.2553 -0.4542

C 6.7083 1.4550 -0.3745 C -2.0191 3.1598 -0.1432 H 3.0584 -3.3671 0.6772

C 5.3318 1.3659 -0.3077 C -3.3459 3.0571 0.0741 H 5.5250 -3.1549 0.5494

C 5.5002 -1.0104 0.1395 C -3.2498 0.5900 0.0141 H 2.8948 2.1088 -0.3505

C 4.7065 0.1334 -0.0501 C -3.9787 1.7681 0.1806 H 0.8477 -2.3655 0.5562

C 3.5328 -2.3997 0.4751 C -5.3801 1.7391 0.4404 H 0.6308 3.1147 -0.3509

C 4.8741 -2.2847 0.4057 C -6.0503 0.5578 0.4789 H -1.3636 -1.3901 0.4189

C 2.6709 -1.2538 0.2859 C -3.9892 -0.6417 -0.1335 H -1.5384 4.1348 -0.2835

C 3.2567 0.0251 0.0229 C -5.3730 -0.6532 0.1516 H -3.9780 3.9503 0.1429

C 2.4414 1.1241 -0.1524 C -6.1147 -1.8585 0.0667 H -5.9012 2.6858 0.6256

C 1.2991 -1.3858 0.3552 C -5.5167 -3.0161 -0.3574 H -7.1180 0.5199 0.7234

C 0.4537 -0.2651 0.1662 C -4.1597 -2.9982 -0.7331 H -7.1774 -1.8459 0.3354

C 1.0334 1.0038 -0.0792 C -3.4227 -1.8466 -0.6256 H -6.0844 -3.9496 -0.4235

C 0.1853 2.1215 -0.2126 H 7.5147 -1.8012 0.2177 H -3.6990 -3.9134 -1.1196

C -0.9515 -0.3920 0.2100 H 8.5868 0.3932 -0.2400 H -2.3722 -1.8583 -0.9467

1002
 
Table 3.493: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[1,2­

j]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.037 519.672 519.672 ∞

100 125.304 376.863 869.912 −49.305 549.309 605.133 −316.082 

200 246.631 498.839 653.913 −31.015 533.573 667.239 −174.261 

250 317.182 561.397 629.125 −16.932 526.212 701.508 −146.569 

298.15 385.935 623.157 623.157 0.000 519.672 735.879 −128.920 

300 388.544 625.553 623.165 0.716 519.431 737.219 −128.359 

350 457.145 690.651 628.149 21.876 513.420 774.006 −115.512 

400 520.758 755.910 640.043 46.347 508.218 811.587 −105.980 

450 578.390 820.635 656.520 73.851 503.733 849.783 −98.638 

500 629.919 884.294 676.125 104.084 499.868 888.467 −92.816 

600 716.383 1007.096 721.146 171.570 493.653 966.805 −84.166 

700 784.849 1122.868 770.352 246.761 489.212 1046.045 −78.055 

800 839.845 1231.389 821.273 328.092 486.336 1125.795 −73.505 

900 884.735 1332.986 872.548 414.394 484.822 1205.815 −69.982 

1000 921.873 1428.184 923.403 504.782 484.483 1285.953 −67.170 

1100 952.927 1517.547 973.396 598.567 485.098 1366.088 −64.869 

1200 979.111 1601.617 1022.280 695.205 486.504 1446.111 −62.946 

1300 1001.346 1680.890 1069.922 794.258 488.497 1526.004 −61.314 

1400 1020.344 1755.811 1116.263 895.367 490.930 1605.731 −59.909 

1500 1036.668 1826.778 1161.286 998.237 493.709 1685.273 −58.685 

1600 1050.767 1894.144 1205.003 1102.626 496.689 1764.612 −57.607 

1700 1063.007 1958.222 1247.440 1208.329 499.786 1843.734 −56.650 

1800 1073.682 2019.291 1288.638 1315.175 502.916 1922.744 −55.795 

1900 1083.036 2077.598 1328.639 1423.021 506.044 2001.521 −55.025 

2000 1091.268 2133.364 1367.492 1531.745 509.108 2080.163 −54.327 

2100 1098.543 2186.787 1405.243 1641.243 512.022 2158.640 −53.692 

2200 1104.998 2238.043 1441.940 1751.427 514.784 2236.986 −53.112 

2300 1110.747 2287.292 1477.631 1862.219 517.388 2315.207 −52.579 

2400 1115.885 2334.675 1512.360 1973.556 519.755 2393.267 −52.087 

2500 1120.494 2380.323 1546.171 2085.379 521.898 2471.359 −51.635 

2600 1124.642 2424.352 1579.106 2197.639 523.777 2549.240 −51.214 

2700 1128.387 2466.867 1611.203 2310.294 525.395 2627.134 −50.824 

2800 1131.777 2507.966 1642.501 2423.305 526.725 2704.998 −50.461 

2900 1134.855 2547.737 1673.034 2536.639 527.733 2782.760 −50.122 

3000 1137.658 2586.258 1702.836 2650.266 528.468 2860.521 −49.805 

3100 1140.216 2623.604 1731.939 2764.162 528.844 2938.180 −49.507 

3200 1142.557 2659.842 1760.372 2878.302 528.906 3015.912 −49.229 

3300 1144.705 2695.033 1788.165 2992.667 528.635 3093.690 −48.968 

3400 1146.678 2729.236 1815.343 3107.238 527.999 3171.387 −48.721 

3500 1148.496 2762.502 1841.931 3221.998 527.004 3249.087 −48.489 

3600 1150.175 2794.880 1867.954 3336.932 525.674 3326.917 −48.271 

3700 1151.727 2826.415 1893.434 3452.028 523.974 3404.809 −48.066 

3800 1153.165 2857.149 1918.393 3567.274 521.875 3482.683 −47.872 

3900 1154.500 2887.120 1942.849 3682.658 519.422 3560.562 −47.687 

4000 1155.741 2916.366 1966.823 3798.171 516.596 3638.662 −47.515 

4100 1156.897 2944.918 1990.332 3913.803 513.360 3716.755 −47.351 

4200 1157.976 2972.810 2013.394 4029.548 509.743 3794.921 −47.196 

4300 1158.983 3000.069 2036.024 4145.396 505.730 3873.079 −47.048 

4400 1159.925 3026.725 2058.238 4261.342 501.331 3951.438 −46.909 

4500 1160.808 3052.802 2080.051 4377.379 496.561 4029.963 −46.778 

4600 1161.636 3078.324 2101.476 4493.502 491.364 4108.605 −46.654 

4700 1162.414 3103.315 2122.527 4609.705 485.755 4187.240 −46.535 

4800 1163.146 3127.795 2143.216 4725.983 479.786 4266.115 −46.424 

4900 1163.835 3151.786 2163.555 4842.333 473.375 4344.969 −46.317 

5000 1164.484 3175.305 2183.555 4958.749 466.626 4424.166 −46.218 

1003
 
3.494. Phenanthro[4,3-b]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 42851-11-6 

Point Group: C1 

Length: 18.30 Å 

Width: 10.24 Å 

Breadth: 4.927 Å 

L/B Ratio: 1.788 

Cartesian coordinates:

C -6.8162 1.7620 0.2231 C 1.7302 -0.5212 0.0279 H -7.3159 -1.5487 -0.4309

C -7.4977 0.5554 -0.0350 C 1.0245 -1.7485 -0.1176 H -4.9023 2.7199 0.4820

C -6.7941 -0.6062 -0.2300 C 1.7433 -2.9917 -0.1423 H -5.1879 -2.7359 -0.5716

C -5.4460 1.7843 0.2809 C 3.0808 -3.0044 0.0502 H -2.6973 -2.7225 -0.4703

C -4.6942 0.5996 0.0827 C 3.1856 -0.5393 0.0207 H -0.6296 2.7469 0.6443

C -5.3785 -0.6036 -0.1741 C 3.8182 -1.7771 0.1596 H -3.1156 2.7257 0.5596

C -4.6384 -1.8083 -0.3745 C 5.2220 -1.8661 0.4021 H -0.9047 -2.7200 -0.3169

C -3.2797 -1.8002 -0.3204 C 5.9857 -0.7450 0.4533 H 1.4710 1.5891 0.4577

C -3.2569 0.5961 0.1368 C 4.0240 0.6305 -0.1184 H 1.1789 -3.9208 -0.2810

C -2.5607 -0.5937 -0.0651 C 5.4059 0.5242 0.1536 H 3.6344 -3.9495 0.1003

C -1.1777 1.8191 0.4436 C 6.2428 1.6650 0.0802 H 5.6657 -2.8556 0.5636

C -2.5311 1.8067 0.3982 C 5.7386 2.8743 -0.3237 H 7.0552 -0.7973 0.6869

C -0.4254 0.6143 0.2271 C 4.3836 2.9722 -0.6902 H 7.3031 1.5621 0.3391

C -1.1153 -0.5974 -0.0142 C 3.5547 1.8830 -0.5904 H 6.3814 3.7585 -0.3810

C -0.3701 -1.7674 -0.1690 H -7.3921 2.6804 0.3770 H 3.9967 3.9266 -1.0626

C 0.9719 0.6314 0.2489 H -8.5917 0.5562 -0.0777 H 2.5069 1.9855 -0.9044

1004
 
Table 3.494: Table of thermodynamic data as a function of temperature for Phenanthro[4,3­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.285 507.056 507.056 ∞

100 126.455 380.569 874.862 −49.429 536.569 592.022 −309.234 

200 247.215 503.153 658.427 −31.055 520.917 653.720 −170.731 

250 317.578 565.820 633.610 −16.948 513.581 687.771 −143.699 

298.15 386.203 627.637 627.637 0.000 507.056 721.928 −126.476 

300 388.808 630.034 627.645 0.717 506.816 723.259 −125.928 

350 457.327 695.167 632.632 21.887 500.816 759.822 −113.395 

400 520.890 760.447 644.531 46.366 495.621 797.176 −104.098 

450 578.490 825.185 661.015 73.876 491.143 835.145 −96.939 

500 629.994 888.853 680.626 104.113 487.282 873.602 −91.263 

600 716.414 1011.665 725.657 171.605 481.072 951.483 −82.832 

700 784.837 1127.439 774.872 246.797 476.632 1030.266 −76.878 

800 839.793 1235.956 825.800 328.125 473.753 1109.558 −72.445 

900 884.650 1337.545 877.078 414.420 472.232 1189.122 −69.013 

1000 921.763 1432.733 927.935 504.797 471.884 1268.805 −66.274 

1100 952.800 1522.084 977.929 598.571 472.486 1348.486 −64.033 

1200 978.974 1606.143 1026.813 695.196 473.879 1428.056 −62.160 

1300 1001.204 1685.404 1074.455 794.234 475.858 1507.497 −60.571 

1400 1020.200 1760.314 1120.794 895.329 478.277 1586.773 −59.202 

1500 1036.525 1831.272 1165.815 998.185 481.041 1665.865 −58.009 

1600 1050.628 1898.628 1209.529 1102.560 484.007 1744.755 −56.959 

1700 1062.872 1962.698 1251.964 1208.249 487.090 1823.429 −56.026 

1800 1073.553 2023.760 1293.158 1315.082 490.207 1901.991 −55.193 

1900 1082.913 2082.060 1333.157 1422.916 493.323 1980.322 −54.442 

2000 1091.151 2137.820 1372.006 1531.627 496.375 2058.519 −53.762 

2100 1098.431 2191.237 1409.754 1641.114 499.277 2136.550 −53.143 

2200 1104.892 2242.488 1446.449 1751.286 502.029 2214.451 −52.577 

2300 1110.646 2291.732 1482.137 1862.069 504.622 2292.228 −52.057 

2400 1115.790 2339.111 1516.863 1973.395 506.979 2369.844 −51.577 

2500 1120.404 2384.755 1550.672 2085.209 509.113 2447.492 −51.136 

2600 1124.557 2428.781 1583.604 2197.461 510.983 2524.931 −50.725 

2700 1128.305 2471.293 1615.698 2310.107 512.593 2602.381 −50.345 

2800 1131.700 2512.389 1646.993 2423.110 513.915 2679.803 −49.991 

2900 1134.782 2552.157 1677.524 2536.436 514.916 2757.123 −49.660 

3000 1137.589 2590.676 1707.323 2650.057 515.643 2834.443 −49.351 

3100 1140.150 2628.020 1736.424 2763.946 516.012 2911.659 −49.060 

3200 1142.495 2664.255 1764.855 2878.080 516.068 2988.950 −48.789 

3300 1144.645 2699.445 1792.646 2992.439 515.791 3066.287 −48.534 

3400 1146.621 2733.646 1819.822 3107.003 515.149 3143.543 −48.294 

3500 1148.442 2766.910 1846.408 3221.758 514.149 3220.802 −48.067 

3600 1150.123 2799.287 1872.429 3336.687 512.813 3298.191 −47.855 

3700 1151.678 2830.821 1897.908 3451.778 511.108 3375.642 −47.655 

3800 1153.118 2861.553 1922.864 3567.019 509.004 3453.076 −47.465 

3900 1154.455 2891.523 1947.319 3682.398 506.546 3530.515 −47.285 

4000 1155.698 2920.768 1971.291 3797.907 503.717 3608.174 −47.117 

4100 1156.856 2949.319 1994.799 3913.535 500.476 3685.827 −46.957 

4200 1157.936 2977.210 2017.859 4029.275 496.855 3763.553 −46.806 

4300 1158.945 3004.469 2040.487 4145.120 492.838 3841.272 −46.661 

4400 1159.889 3031.123 2062.700 4261.062 488.435 3919.190 −46.526 

4500 1160.773 3057.199 2084.511 4377.096 483.662 3997.275 −46.398 

4600 1161.603 3082.721 2105.935 4493.215 478.461 4075.478 −46.278 

4700 1162.382 3107.711 2126.984 4609.414 472.849 4153.673 −46.162 

4800 1163.115 3132.191 2147.672 4725.690 466.877 4232.109 −46.054 

4900 1163.805 3156.180 2168.010 4842.036 460.463 4310.523 −45.950 

5000 1164.455 3179.699 2188.009 4958.449 453.711 4389.281 −45.854 

1005
 
3.495. Dibenzo[a,n]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-62-1 

Point Group: C1 

Length: 18.29 Å 

Width: 10.24 Å 

Breadth: 4.826 Å 

L/B Ratio: 1.787 

Cartesian coordinates:

C -6.7314 2.3316 -0.2674 C 1.7243 -0.2929 -0.0903 H -7.3632 -0.9764 0.3348

C -7.4607 1.1350 -0.0256 C 0.9731 -1.4771 0.0467 H -4.8001 3.2293 -0.5146

C -6.8096 -0.0493 0.1481 C 1.6457 -2.7347 0.0853 H -5.2534 -2.2366 0.4493

C -5.3703 2.3122 -0.3288 C 2.9919 -2.8018 -0.0783 H -2.6842 1.9679 -0.3988

C -4.6558 1.0871 -0.1508 C 3.1681 -0.3510 -0.0575 H -3.1665 -3.4958 0.5603

C -5.3825 -0.1053 0.0897 C 3.7694 -1.6108 -0.1741 H -0.6936 -3.5691 0.4561

C -4.6899 -1.3136 0.2644 C 5.1769 -1.7423 -0.3969 H 1.5662 1.8332 -0.5582

C -3.2544 1.0442 -0.2095 C 5.9713 -0.6461 -0.4489 H -0.8921 1.8924 -0.5389

C -2.5685 -0.1521 -0.0342 C 4.0441 0.7954 0.0883 H 1.0470 -3.6489 0.2133

C -3.3017 -1.3475 0.2047 C 5.4246 0.6451 -0.1656 H 3.5038 -3.7704 -0.1195

C -2.5852 -2.5839 0.3807 C 6.2956 1.7569 -0.0837 H 5.5916 -2.7464 -0.5439

C -1.2355 -2.6203 0.3251 C 5.8248 2.9837 0.3131 H 7.0420 -0.7299 -0.6675

C -1.1202 -0.2147 -0.0861 C 4.4712 3.1245 0.6629 H 7.3555 1.6205 -0.3280

C -0.4595 -1.4288 0.0954 C 3.6091 2.0601 0.5541 H 6.4952 3.8467 0.3771

C 1.0089 0.9122 -0.3395 H -7.2840 3.2670 -0.4029 H 4.1086 4.0907 1.0294

C -0.3545 0.9522 -0.3399 H -8.5536 1.1839 0.0181 H 2.5612 2.1962 0.8538

1006
 
Table 3.495: Table of thermodynamic data as a function of temperature for Dibenzo[a,n]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.099 514.474 514.474 ∞

100 125.758 377.806 871.230 −49.342 544.073 599.803 −313.299 

200 246.814 500.045 655.126 −31.016 528.374 661.798 −172.840 

250 317.186 562.624 630.338 −16.929 521.017 696.006 −145.420 

298.15 385.805 624.372 624.372 0.000 514.474 730.319 −127.946 

300 388.410 626.767 624.380 0.716 514.233 731.657 −127.390 

350 456.917 691.837 629.362 21.866 508.212 768.384 −114.673 

400 520.474 757.062 641.250 46.325 502.998 805.906 −105.238 

450 578.075 821.751 657.720 73.814 498.498 844.045 −97.972 

500 629.587 885.376 677.315 104.030 494.616 882.675 −92.211 

600 716.040 1008.116 722.312 171.483 488.368 960.908 −83.653 

700 784.502 1123.835 771.493 246.639 483.892 1040.048 −77.608 

800 839.498 1232.310 822.390 327.936 480.982 1119.703 −73.108 

900 884.390 1333.866 873.640 414.203 479.433 1199.634 −69.623 

1000 921.535 1429.028 924.472 504.556 479.060 1279.686 −66.843 

1100 952.598 1518.360 974.443 598.308 479.641 1359.738 −64.567 

1200 978.795 1602.401 1023.306 694.914 481.015 1439.681 −62.666 

1300 1001.045 1681.649 1070.929 793.936 482.978 1519.497 −61.053 

1400 1020.058 1756.549 1117.252 895.015 485.381 1599.149 −59.664 

1500 1036.398 1827.496 1162.258 997.858 488.132 1678.618 −58.453 

1600 1050.513 1894.846 1205.958 1102.221 491.086 1757.886 −57.388 

1700 1062.768 1958.909 1248.380 1207.899 494.158 1836.939 −56.441 

1800 1073.458 2019.964 1289.563 1314.722 497.265 1915.880 −55.596 

1900 1082.826 2078.260 1329.551 1422.547 500.371 1994.591 −54.834 

2000 1091.072 2134.016 1368.390 1531.250 503.415 2073.168 −54.144 

2100 1098.359 2187.429 1406.129 1640.729 506.310 2151.580 −53.517 

2200 1104.825 2238.677 1442.816 1750.895 509.054 2229.862 −52.943 

2300 1110.584 2287.918 1478.496 1861.670 511.641 2308.020 −52.416 

2400 1115.733 2335.295 1513.215 1972.991 513.993 2386.018 −51.929 

2500 1120.351 2380.936 1547.017 2084.799 516.121 2464.048 −51.482 

2600 1124.507 2424.960 1579.942 2197.046 517.986 2541.868 −51.066 

2700 1128.259 2467.470 1612.031 2309.687 519.591 2619.701 −50.680 

2800 1131.657 2508.565 1643.320 2422.686 520.909 2697.505 −50.322 

2900 1134.742 2548.331 1673.845 2536.008 521.905 2775.208 −49.986 

3000 1137.551 2586.849 1703.640 2649.625 522.629 2852.910 −49.673 

3100 1140.115 2624.191 1732.736 2763.510 522.994 2930.509 −49.378 

3200 1142.461 2660.426 1761.163 2877.641 523.046 3008.183 −49.103 

3300 1144.613 2695.615 1788.949 2991.996 522.766 3085.903 −48.845 

3400 1146.591 2729.815 1816.121 3106.557 522.121 3163.542 −48.601 

3500 1148.414 2763.078 1842.704 3221.309 521.118 3241.184 −48.371 

3600 1150.096 2795.454 1868.722 3336.236 519.779 3318.956 −48.156 

3700 1151.652 2826.987 1894.197 3451.324 518.072 3396.791 −47.953 

3800 1153.094 2857.719 1919.150 3566.562 515.965 3474.608 −47.761 

3900 1154.432 2887.688 1943.601 3681.939 513.505 3552.430 −47.578 

4000 1155.676 2916.932 1967.571 3797.445 510.673 3630.474 −47.408 

4100 1156.835 2945.483 1991.075 3913.072 507.430 3708.510 −47.246 

4200 1157.916 2973.373 2014.133 4028.810 503.808 3786.620 −47.093 

4300 1158.926 3000.631 2036.759 4144.652 499.788 3864.722 −46.946 

4400 1159.871 3027.285 2058.969 4260.593 495.384 3943.024 −46.809 

4500 1160.756 3053.361 2080.778 4376.624 490.608 4021.493 −46.679 

4600 1161.586 3078.882 2102.199 4492.742 485.406 4100.080 −46.557 

4700 1162.366 3103.872 2123.247 4608.940 479.792 4178.659 −46.440 

4800 1163.099 3128.352 2143.932 4725.214 473.818 4257.478 −46.330 

4900 1163.790 3152.341 2164.268 4841.558 467.403 4336.276 −46.224 

5000 1164.441 3175.859 2184.265 4957.970 460.650 4415.418 −46.127 

1007
 
3.496. Naphtho[2,1-a]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-51-8 

Point Group: C1 

Length: 18.55 Å 

Width: 10.28 Å 

Breadth: 4.845 Å 

L/B Ratio: 1.804 

Cartesian coordinates:

C 6.0363 -2.6328 -0.3390 C -1.0550 0.9203 -0.0061 H 7.5641 0.3333 0.3700

C 7.0659 -1.7112 -0.0720 C -1.2787 2.3053 -0.0726 H 3.9109 -2.9282 -0.5754

C 6.7678 -0.3905 0.1626 C -2.5910 2.8254 -0.2557 H 5.9184 2.1278 0.5800

C 4.7265 -2.2194 -0.3653 C -3.6590 1.9867 -0.3244 H 3.5640 2.9044 0.5376

C 4.3936 -0.8660 -0.1245 C -2.2106 0.0656 0.1220 H -0.1344 -1.6004 -0.6204

C 5.4251 0.0525 0.1392 C -3.4927 0.5912 -0.0999 H 2.2104 -2.3463 -0.6669

C 5.1007 1.4260 0.3794 C -3.2073 -2.1020 0.6483 H 1.9118 3.4809 0.3298

C 3.8111 1.8473 0.3574 C -2.1183 -1.2976 0.5566 H -0.4160 4.3006 0.0486

C 3.0264 -0.4079 -0.1410 C -4.5058 -1.6151 0.3039 H -2.7213 3.9092 -0.3565

C 2.7338 0.9368 0.1020 C -4.6541 -0.2653 -0.0577 H -4.6722 2.3709 -0.5169

C 0.6634 -0.8833 -0.3838 C -5.9486 0.2144 -0.3706 H -3.1122 -3.1375 0.9953

C 1.9589 -1.3032 -0.4198 C -7.0359 -0.6240 -0.3336 H -1.1357 -1.6942 0.8467

C 0.3171 0.4640 -0.0726 C -6.8791 -1.9766 0.0228 H -6.0657 1.2738 -0.6444

C 1.3686 1.3836 0.0880 C -5.6351 -2.4657 0.3391 H -8.0334 -0.2462 -0.5807

C 1.0777 2.7783 0.1833 H 6.2889 -3.6816 -0.5257 H -7.7560 -2.6317 0.0463

C -0.1954 3.2267 0.0478 H 8.1046 -2.0567 -0.0539 H -5.5019 -3.5165 0.6203

1008
 
Table 3.496: Table of thermodynamic data as a function of temperature for Naphtho[2,1-a]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.168 505.366 505.366 ∞

100 126.136 379.171 872.733 −49.356 534.952 590.545 −308.463 

200 246.862 501.555 656.609 −31.011 519.271 652.394 −170.384 

250 317.126 564.132 631.827 −16.924 511.914 686.526 −143.439 

298.15 385.670 625.863 625.863 0.000 505.366 720.766 −126.273 

300 388.273 628.257 625.871 0.716 505.125 722.101 −125.726 

350 456.742 693.303 630.851 21.858 499.096 758.755 −113.236 

400 520.287 758.503 642.735 46.307 493.872 796.205 −103.972 

450 577.890 823.170 659.198 73.787 489.363 834.272 −96.838 

500 629.410 886.776 678.786 103.995 485.473 872.831 −91.182 

600 715.876 1009.486 723.769 171.430 479.207 950.925 −82.784 

700 784.342 1125.179 772.936 246.570 474.715 1029.931 −76.853 

800 839.335 1233.633 823.819 327.851 471.789 1109.452 −72.438 

900 884.224 1335.170 875.057 414.102 470.224 1189.251 −69.021 

1000 921.366 1430.314 925.876 504.438 469.834 1269.174 −66.293 

1100 952.430 1519.629 975.836 598.173 470.398 1349.098 −64.062 

1200 978.629 1603.657 1024.688 694.762 471.755 1428.915 −62.198 

1300 1000.883 1682.891 1072.301 793.767 473.701 1508.606 −60.615 

1400 1019.903 1757.779 1118.614 894.831 476.089 1588.135 −59.253 

1500 1036.249 1828.716 1163.610 997.659 478.825 1667.482 −58.066 

1600 1050.371 1896.056 1207.302 1102.007 481.764 1746.628 −57.020 

1700 1062.634 1960.111 1249.716 1207.671 484.822 1825.560 −56.091 

1800 1073.332 2021.159 1290.891 1314.482 487.917 1904.382 −55.263 

1900 1082.707 2079.448 1330.872 1422.294 491.011 1982.973 −54.515 

2000 1090.959 2135.197 1369.705 1530.986 494.042 2061.432 −53.838 

2100 1098.253 2188.606 1407.437 1640.453 496.926 2139.726 −53.222 

2200 1104.725 2239.849 1444.117 1750.609 499.661 2217.890 −52.658 

2300 1110.490 2289.085 1479.792 1861.375 502.238 2295.931 −52.141 

2400 1115.644 2336.458 1514.506 1972.686 504.580 2373.813 −51.664 

2500 1120.267 2382.096 1548.302 2084.486 506.700 2451.726 −51.225 

2600 1124.428 2426.117 1581.223 2196.724 508.556 2529.431 −50.816 

2700 1128.185 2468.624 1613.307 2309.358 510.154 2607.148 −50.437 

2800 1131.586 2509.716 1644.592 2422.349 511.464 2684.837 −50.085 

2900 1134.675 2549.480 1675.113 2535.665 512.454 2762.425 −49.756 

3000 1137.487 2587.995 1704.904 2649.275 513.171 2840.012 −49.448 

3100 1140.055 2625.336 1733.996 2763.154 513.530 2917.497 −49.158 

3200 1142.404 2661.569 1762.419 2877.279 513.577 2995.056 −48.888 

3300 1144.559 2696.756 1790.202 2991.629 513.290 3072.662 −48.635 

3400 1146.540 2730.954 1817.370 3106.185 512.641 3150.187 −48.396 

3500 1148.365 2764.216 1843.950 3220.931 511.632 3227.716 −48.170 

3600 1150.049 2796.591 1869.965 3335.853 510.289 3305.374 −47.959 

3700 1151.607 2828.122 1895.437 3450.937 508.577 3383.095 −47.760 

3800 1153.051 2858.853 1920.387 3566.171 506.466 3460.799 −47.571 

3900 1154.391 2888.822 1944.836 3681.544 504.002 3538.507 −47.392 

4000 1155.637 2918.064 1968.803 3797.046 501.166 3616.437 −47.225 

4100 1156.798 2946.614 1992.305 3912.668 497.919 3694.360 −47.066 

4200 1157.880 2974.503 2015.360 4028.403 494.293 3772.357 −46.915 

4300 1158.892 3001.761 2037.984 4144.242 490.270 3850.346 −46.771 

4400 1159.838 3028.414 2060.192 4260.179 485.862 3928.535 −46.637 

4500 1160.724 3054.489 2081.999 4376.208 481.084 4006.891 −46.510 

4600 1161.556 3080.010 2103.418 4492.322 475.878 4085.366 −46.390 

4700 1162.337 3104.999 2124.463 4608.517 470.261 4163.832 −46.275 

4800 1163.071 3129.478 2145.147 4724.788 464.285 4242.538 −46.167 

4900 1163.763 3153.467 2165.481 4841.130 457.867 4321.224 −46.064 

5000 1164.415 3176.985 2185.477 4957.539 451.111 4400.254 −45.968 

1009
 
3.497. Naphtho[2,1-c]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115791-75-8 

Point Group: C1 

Length: 18.61 Å 

Width: 10.14 Å 

Breadth: 5.059 Å 

L/B Ratio: 1.836 

Cartesian coordinates:

C 7.1142 1.4397 -0.4006 C -0.8000 1.5083 -0.0492 H 7.1196 -1.9294 0.1841

C 7.6076 0.1254 -0.1933 C -1.6889 0.4096 0.0596 H 5.3819 2.6974 -0.5459

C 6.7470 -0.9115 0.0231 C -2.6356 3.0694 0.0777 H 4.8167 -2.7555 0.4273

C 5.7718 1.6857 -0.3866 C -1.3095 2.8471 -0.0768 H 3.0657 1.8704 -0.3018

C 4.8473 0.6230 -0.1632 C -3.5565 1.9739 0.1518 H 2.5466 -3.5891 0.6795

C 5.3387 -0.6866 0.0436 C -3.1201 0.6521 0.0168 H 0.1014 -3.1990 0.6969

C 4.4303 -1.7415 0.2659 C -5.8652 1.2896 0.3851 H -1.7728 -1.7238 0.4665

C 3.4572 0.8523 -0.1446 C -4.9366 2.2782 0.3616 H 1.2699 2.1627 -0.1939

C 2.5691 -0.1870 0.0715 C -5.4824 -0.0538 0.0871 H -3.0338 4.0898 0.1258

C 3.0664 -1.5056 0.2815 C -4.1280 -0.3722 -0.1547 H -0.6024 3.6773 -0.1862

C 2.1335 -2.5876 0.5117 C -3.8482 -1.6777 -0.6311 H -6.9193 1.5058 0.5936

C 0.8032 -2.3754 0.5205 C -4.8342 -2.6243 -0.7613 H -5.2248 3.3239 0.5215

C 1.1302 0.0375 0.0892 C -6.1651 -2.3194 -0.4236 H -2.8224 -1.9396 -0.9240

C 0.2535 -1.0559 0.2963 C -6.4844 -1.0489 -0.0174 H -4.5915 -3.6241 -1.1362

C -1.1211 -0.8572 0.2824 H 7.8286 2.2517 -0.5717 H -6.9363 -3.0920 -0.5049

C 0.5889 1.3050 -0.0676 H 8.6896 -0.0417 -0.2100 H -7.5217 -0.7841 0.2183

1010
 
Table 3.497: Table of thermodynamic data as a function of temperature for Naphtho[2,1­

c]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.945 510.459 510.459 ∞

100 125.081 375.780 868.289 −49.251 540.150 596.082 −311.355 

200 246.370 497.632 652.527 −30.979 524.396 658.303 −171.928 

250 316.809 560.118 627.767 −16.912 517.019 692.634 −144.715 

298.15 385.497 621.806 621.806 0.000 510.459 727.069 −127.377 

300 388.105 624.199 621.814 0.716 510.217 728.411 −126.825 

350 456.680 689.228 626.793 21.852 504.183 765.268 −114.208 

400 520.296 754.425 638.674 46.300 498.958 802.922 −104.849 

450 577.946 819.096 655.136 73.782 494.451 841.193 −97.641 

500 629.501 882.709 674.723 103.993 490.564 879.956 −91.926 

600 716.026 1005.441 719.706 171.441 484.310 958.456 −83.439 

700 784.551 1121.162 768.878 246.599 479.837 1037.864 −77.445 

800 839.598 1229.647 819.768 327.903 476.934 1117.786 −72.982 

900 884.530 1331.217 871.015 414.182 475.397 1197.982 −69.528 

1000 921.703 1426.396 921.845 504.551 475.040 1278.298 −66.770 

1100 952.783 1515.744 971.816 598.320 475.638 1358.612 −64.514 

1200 978.990 1599.802 1020.681 694.946 477.031 1438.816 −62.629 

1300 1001.243 1679.066 1068.307 793.987 479.014 1518.891 −61.029 

1400 1020.255 1753.980 1114.633 895.086 481.437 1598.801 −59.651 

1500 1036.591 1824.941 1159.642 997.949 484.208 1678.527 −58.450 

1600 1050.700 1892.303 1203.346 1102.330 487.180 1758.049 −57.393 

1700 1062.947 1956.377 1245.773 1208.027 490.271 1837.356 −56.454 

1800 1073.630 2017.443 1286.961 1314.868 493.395 1916.550 −55.616 

1900 1082.990 2075.747 1326.953 1422.709 496.518 1995.512 −54.859 

2000 1091.226 2131.511 1365.797 1531.428 499.578 2074.340 −54.175 

2100 1098.505 2184.932 1403.540 1640.922 502.488 2153.002 −53.552 

2200 1104.964 2236.186 1440.231 1751.102 505.247 2231.533 −52.982 

2300 1110.715 2285.433 1475.915 1861.891 507.847 2309.940 −52.459 

2400 1115.857 2332.815 1510.639 1973.225 510.211 2388.186 −51.976 

2500 1120.468 2378.462 1544.444 2085.045 512.352 2466.464 −51.533 

2600 1124.618 2422.490 1577.373 2197.303 514.228 2544.531 −51.119 

2700 1128.364 2465.005 1609.466 2309.955 515.844 2622.611 −50.736 

2800 1131.756 2506.103 1640.759 2422.964 517.172 2700.662 −50.380 

2900 1134.836 2545.873 1671.288 2536.296 518.178 2778.610 −50.047 

3000 1137.640 2584.393 1701.086 2649.922 518.911 2856.558 −49.736 

3100 1140.200 2621.739 1730.185 2763.816 519.285 2934.403 −49.443 

3200 1142.542 2657.976 1758.615 2877.955 519.346 3012.321 −49.170 

3300 1144.690 2693.167 1786.404 2992.318 519.073 3090.286 −48.914 

3400 1146.665 2727.369 1813.579 3106.887 518.436 3168.170 −48.672 

3500 1148.484 2760.635 1840.165 3221.646 517.439 3246.057 −48.444 

3600 1150.163 2793.013 1866.185 3336.579 516.108 3324.073 −48.230 

3700 1151.715 2824.547 1891.662 3451.674 514.407 3402.152 −48.029 

3800 1153.154 2855.281 1916.618 3566.918 512.306 3480.213 −47.838 

3900 1154.490 2885.252 1941.072 3682.301 509.852 3558.279 −47.657 

4000 1155.732 2914.497 1965.044 3797.813 507.026 3636.565 −47.488 

4100 1156.888 2943.050 1988.551 3913.445 503.789 3714.845 −47.327 

4200 1157.967 2970.941 2011.610 4029.188 500.171 3793.198 −47.174 

4300 1158.975 2998.200 2034.238 4145.036 496.157 3871.543 −47.029 

4400 1159.917 3024.856 2056.451 4260.981 491.757 3950.089 −46.893 

4500 1160.801 3050.932 2078.262 4377.017 486.986 4028.800 −46.764 

4600 1161.629 3076.454 2099.685 4493.139 481.788 4107.630 −46.643 

4700 1162.407 3101.445 2120.734 4609.342 476.178 4186.452 −46.526 

4800 1163.139 3125.926 2141.421 4725.619 470.209 4265.514 −46.417 

4900 1163.828 3149.916 2161.759 4841.968 463.798 4344.555 −46.313 

5000 1164.478 3173.435 2181.758 4958.384 457.048 4423.939 −46.216 

1011
 
3.498. Naphtho[2,1-c]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-43-8 

Point Group: C1 

Length: 18.58 Å 

Width: 10.01 Å 

Breadth: 4.856 Å 

L/B Ratio: 1.857 

Cartesian coordinates:

C 7.0941 0.8912 0.3420 C -0.8083 1.2305 0.0109 H 6.9853 -2.4627 -0.2680

C 7.5446 -0.4251 0.1291 C -1.7333 0.1796 -0.1181 H 5.3844 2.2000 0.4862

C 6.6423 -1.4353 -0.1011 C -2.6001 2.8504 -0.0367 H 4.6809 -3.2235 -0.5314

C 5.7504 1.1751 0.3213 C -1.2743 2.5737 0.0849 H 2.2413 -2.7394 -0.5747

C 4.8011 0.1528 0.0869 C -3.5518 1.7959 -0.1247 H 1.1805 3.0264 0.4076

C 5.2549 -1.1614 -0.1259 C -3.1472 0.4557 -0.0444 H 3.6229 2.5471 0.4502

C 4.3067 -2.2067 -0.3659 C -5.8821 1.1835 -0.3537 H 0.4995 -2.3797 -0.6709

C 2.9762 -1.9414 -0.3880 C -4.9289 2.1442 -0.3064 H -1.9148 -1.9393 -0.6215

C 3.3852 0.4256 0.0614 C -5.5327 -0.1820 -0.1049 H -2.9565 3.8871 -0.0506

C 2.4809 -0.6148 -0.1721 C -4.1858 -0.5463 0.1086 H -0.5376 3.3820 0.2062

C 1.5543 2.0036 0.2493 C -3.9381 -1.8702 0.5440 H -6.9326 1.4333 -0.5418

C 2.8912 1.7442 0.2708 C -4.9504 -2.7927 0.6616 H -5.1883 3.2026 -0.4270

C 0.6072 0.9627 0.0233 C -6.2743 -2.4403 0.3516 H -2.9165 -2.1713 0.8127

C 1.0725 -0.3403 -0.1906 C -6.5612 -1.1483 -0.0145 H -4.7307 -3.8095 1.0037

C 0.1208 -1.3717 -0.4415 H 7.8246 1.6863 0.5241 H -7.0679 -3.1910 0.4220

C -1.2145 -1.1214 -0.4032 H 8.6189 -0.6350 0.1486 H -7.5937 -0.8473 -0.2271

1012
 
Table 3.498: Table of thermodynamic data as a function of temperature for Naphtho[2,1-c]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.120 504.726 504.726 ∞

100 126.187 378.419 871.583 −49.316 534.351 590.020 −308.188 

200 246.632 500.743 655.650 −30.981 518.660 651.945 −170.267 

250 316.817 563.260 630.892 −16.908 511.290 686.120 −143.354 

298.15 385.329 624.933 624.933 0.000 504.726 720.403 −126.209 

300 387.931 627.325 624.940 0.715 504.484 721.740 −125.664 

350 456.397 692.317 629.917 21.840 498.438 758.442 −113.189 

400 519.956 757.472 641.791 46.272 493.197 795.942 −103.937 

450 577.581 822.102 658.243 73.736 488.672 834.062 −96.813 

500 629.125 885.676 677.818 103.929 484.767 872.675 −91.166 

600 715.636 1008.338 722.774 171.338 478.475 950.882 −82.780 

700 784.139 1123.998 771.917 246.457 473.961 1030.004 −76.858 

800 839.160 1232.425 822.778 327.718 471.016 1109.645 −72.451 

900 884.071 1333.943 873.996 413.953 469.434 1189.565 −69.039 

1000 921.231 1429.073 924.798 504.275 469.030 1269.612 −66.316 

1100 952.309 1518.376 974.742 597.997 469.581 1349.661 −64.089 

1200 978.520 1602.393 1023.581 694.574 470.927 1429.604 −62.228 

1300 1000.785 1681.619 1071.181 793.569 472.863 1509.422 −60.648 

1400 1019.813 1756.500 1117.483 894.624 475.241 1589.077 −59.288 

1500 1036.167 1827.431 1162.469 997.443 477.969 1668.553 −58.103 

1600 1050.297 1894.766 1206.152 1101.783 480.900 1747.828 −57.060 

1700 1062.566 1958.817 1248.558 1207.440 483.951 1826.889 −56.132 

1800 1073.269 2019.861 1289.725 1314.244 487.039 1905.840 −55.305 

1900 1082.649 2078.146 1329.699 1422.050 490.127 1984.561 −54.558 

2000 1090.905 2133.893 1368.525 1530.736 493.153 2063.150 −53.883 

2100 1098.203 2187.299 1406.252 1640.199 496.032 2141.575 −53.268 

2200 1104.679 2238.540 1442.926 1750.350 498.761 2219.870 −52.705 

2300 1110.447 2287.774 1478.596 1861.111 501.334 2298.042 −52.189 

2400 1115.604 2335.146 1513.304 1972.419 503.672 2376.055 −51.712 

2500 1120.230 2380.782 1547.096 2084.215 505.788 2454.100 −51.275 

2600 1124.393 2424.801 1580.013 2196.449 507.641 2531.936 −50.866 

2700 1128.152 2467.308 1612.093 2309.080 509.235 2609.785 −50.488 

2800 1131.556 2508.398 1643.374 2422.068 510.543 2687.606 −50.137 

2900 1134.646 2548.161 1673.892 2535.380 511.529 2765.325 −49.808 

3000 1137.460 2586.675 1703.679 2648.988 512.244 2843.044 −49.501 

3100 1140.029 2624.015 1732.768 2762.864 512.600 2920.661 −49.212 

3200 1142.380 2660.247 1761.189 2876.987 512.644 2998.352 −48.942 

3300 1144.536 2695.434 1788.969 2991.334 512.355 3076.091 −48.689 

3400 1146.518 2729.631 1816.135 3105.888 511.704 3153.748 −48.450 

3500 1148.344 2762.893 1842.712 3220.632 510.693 3231.409 −48.225 

3600 1150.030 2795.266 1868.724 3335.552 509.348 3309.199 −48.014 

3700 1151.589 2826.798 1894.194 3450.634 507.634 3387.053 −47.816 

3800 1153.034 2857.528 1919.142 3565.866 505.521 3464.889 −47.627 

3900 1154.375 2887.496 1943.589 3681.237 503.055 3542.730 −47.449 

4000 1155.621 2916.738 1967.554 3796.738 500.218 3620.793 −47.282 

4100 1156.783 2945.288 1991.054 3912.359 496.969 3698.848 −47.123 

4200 1157.866 2973.177 2014.107 4028.092 493.341 3776.978 −46.973 

4300 1158.878 3000.434 2036.729 4143.930 489.317 3855.100 −46.829 

4400 1159.825 3027.087 2058.936 4259.865 484.908 3933.422 −46.695 

4500 1160.711 3053.162 2080.741 4375.893 480.128 4011.910 −46.568 

4600 1161.543 3078.682 2102.159 4492.006 474.921 4090.517 −46.448 

4700 1162.325 3103.671 2123.203 4608.200 469.303 4169.116 −46.334 

4800 1163.060 3128.149 2143.885 4724.469 463.326 4247.956 −46.226 

4900 1163.752 3152.138 2164.218 4840.810 456.907 4326.774 −46.123 

5000 1164.404 3175.656 2184.212 4957.218 450.150 4405.937 −46.028 

1013
 
3.499. Benzo[l]naphtho[1,2-b]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-42-7 

Point Group: C1 

Length: 18.54 Å 

Width: 9.878 Å 

Breadth: 5.003 Å 

L/B Ratio: 1.876 

Cartesian coordinates:

C -7.0513 0.0734 0.2023 C 0.8010 0.9895 -0.0492 H -6.7551 -3.2606 -0.3841

C -7.4238 -1.2387 -0.0013 C 1.7995 0.0102 -0.1610 H -4.3358 -2.6416 -0.4123

C -6.4492 -2.2217 -0.2234 C 2.4660 2.7362 -0.0630 H -3.6903 3.2035 0.5519

C -5.1133 -1.8817 -0.2392 C 1.1594 2.3600 0.0315 H -6.0832 2.5481 0.5713

C -5.6904 0.4361 0.1890 C 3.4910 1.7567 -0.1324 H -2.5854 -2.1627 -0.4327

C -4.7117 -0.5477 -0.0333 C 3.1838 0.3877 -0.0630 H -1.3396 2.6153 0.3205

C -3.9922 2.1621 0.3905 C 5.8642 1.3172 -0.3266 H -0.2130 -2.7196 -0.7570

C -5.2951 1.8054 0.4012 C 4.8433 2.2048 -0.2914 H 2.1530 -2.0878 -0.6726

C -2.9562 1.1845 0.1668 C 5.6118 -0.0724 -0.0875 H 2.7426 3.7970 -0.0723

C -3.3102 -0.1713 -0.0463 C 4.2928 -0.5353 0.1051 H 0.3603 3.1094 0.1371

C -2.3044 -1.1104 -0.2647 C 4.1369 -1.8740 0.5360 H 6.8964 1.6436 -0.4969

C -1.6145 1.5606 0.1589 C 5.2128 -2.7204 0.6668 H 5.0262 3.2798 -0.4050

C -0.6003 0.6189 -0.0520 C 6.5111 -2.2706 0.3777 H 3.1359 -2.2494 0.7881

C -0.9587 -0.7309 -0.2709 C 6.7071 -0.9596 0.0173 H 5.0631 -3.7515 1.0040

C 0.0785 -1.6911 -0.5143 H -7.8103 0.8448 0.3761 H 7.3566 -2.9612 0.4586

C 1.3828 -1.3344 -0.4578 H -8.4820 -1.5196 0.0092 H 7.7176 -0.5826 -0.1786

1014
 
Table 3.499: Table of thermodynamic data as a function of temperature for Benzo[l]naphtho[1,2­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.917 504.785 504.785 ∞

100 125.312 376.349 868.354 −49.200 534.526 590.402 −308.388 

200 246.067 498.163 652.849 −30.937 518.763 652.565 −170.429 

250 316.374 560.567 628.122 −16.889 511.368 686.871 −143.511 

298.15 384.972 622.170 622.170 0.000 504.785 721.286 −126.364 

300 387.576 624.560 622.178 0.715 504.542 722.628 −125.818 

350 456.100 689.503 627.150 21.823 498.480 759.469 −113.342 

400 519.697 754.620 639.016 46.242 493.226 797.111 −104.090 

450 577.351 819.221 655.457 73.694 488.688 835.374 −96.966 

500 628.920 882.772 675.022 103.875 484.772 874.132 −91.318 

600 715.485 1005.401 719.957 171.267 478.462 952.631 −82.932 

700 784.046 1121.042 769.081 246.373 473.936 1032.048 −77.011 

800 839.124 1229.461 819.927 327.628 470.984 1111.985 −72.604 

900 884.083 1330.978 871.132 413.861 469.402 1192.202 −69.192 

1000 921.280 1426.111 921.924 504.186 469.001 1272.544 −66.470 

1100 952.386 1515.420 971.861 597.915 469.558 1352.890 −64.242 

1200 978.616 1599.444 1020.693 694.501 470.913 1433.128 −62.381 

1300 1000.893 1678.679 1068.289 793.506 472.859 1513.240 −60.801 

1400 1019.928 1753.568 1114.588 894.572 475.249 1593.189 −59.441 

1500 1036.285 1824.507 1159.572 997.403 477.988 1672.957 −58.256 

1600 1050.415 1891.850 1203.253 1101.755 480.931 1752.525 −57.213 

1700 1062.682 1955.907 1245.658 1207.424 483.994 1831.877 −56.286 

1800 1073.383 2016.958 1286.826 1314.239 487.093 1911.119 −55.458 

1900 1082.759 2075.250 1326.799 1422.056 490.192 1990.130 −54.711 

2000 1091.011 2131.002 1365.626 1530.754 493.229 2069.008 −54.036 

2100 1098.305 2184.413 1403.353 1640.227 496.118 2147.722 −53.421 

2200 1104.776 2235.659 1440.028 1750.387 498.858 2226.305 −52.858 

2300 1110.540 2284.897 1475.698 1861.158 501.440 2304.766 −52.342 

2400 1115.692 2332.272 1510.408 1972.475 503.787 2383.065 −51.865 

2500 1120.314 2377.913 1544.201 2084.279 505.912 2461.398 −51.427 

2600 1124.473 2421.935 1577.118 2196.522 507.773 2539.520 −51.019 

2700 1128.228 2464.444 1609.200 2309.160 509.375 2617.656 −50.641 

2800 1131.628 2505.538 1640.482 2422.156 510.690 2695.763 −50.289 

2900 1134.715 2545.303 1671.001 2535.475 511.683 2773.768 −49.960 

3000 1137.526 2583.819 1700.789 2649.090 512.404 2851.773 −49.653 

3100 1140.091 2621.161 1729.880 2762.972 512.767 2929.676 −49.364 

3200 1142.439 2657.395 1758.301 2877.101 512.817 3007.652 −49.094 

3300 1144.593 2692.583 1786.082 2991.454 512.534 3085.676 −48.841 

3400 1146.572 2726.783 1813.249 3106.013 511.888 3163.618 −48.602 

3500 1148.396 2760.046 1839.828 3220.763 510.883 3241.563 −48.377 

3600 1150.079 2792.421 1865.841 3335.688 509.543 3319.639 −48.166 

3700 1151.636 2823.953 1891.311 3450.775 507.833 3397.777 −47.967 

3800 1153.079 2854.685 1916.261 3566.011 505.725 3475.897 −47.779 

3900 1154.418 2884.654 1940.709 3681.387 503.264 3554.023 −47.600 

4000 1155.663 2913.897 1964.674 3796.892 500.430 3632.369 −47.433 

4100 1156.822 2942.448 1988.176 3912.517 497.186 3710.709 −47.274 

4200 1157.904 2970.338 2011.230 4028.253 493.562 3789.123 −47.124 

4300 1158.914 2997.596 2033.853 4144.095 489.542 3867.528 −46.980 

4400 1159.859 3024.250 2056.060 4260.034 485.136 3946.134 −46.846 

4500 1160.745 3050.325 2077.866 4376.065 480.360 4024.906 −46.719 

4600 1161.576 3075.846 2099.285 4492.181 475.156 4103.797 −46.599 

4700 1162.356 3100.836 2120.330 4608.378 469.541 4182.679 −46.484 

4800 1163.090 3125.315 2141.013 4724.651 463.567 4261.802 −46.377 

4900 1163.781 3149.304 2161.346 4840.995 457.151 4340.904 −46.274 

5000 1164.432 3172.822 2181.341 4957.406 450.396 4420.350 −46.178 

1015
 
3.500. Benzo[c]naphtho[1,2-l]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-52-9 

Point Group: C1 

Length: 18.12 Å 

Width: 9.402 Å 

Breadth: 4.800 Å 

L/B Ratio: 1.928 

Cartesian coordinates:

C -5.7639 -1.9744 0.3754 C 0.7289 -1.8934 -0.2082 H -7.4470 0.8959 -0.3200

C -6.8445 -1.1251 0.0882 C 0.8477 -0.4988 -0.1044 H -3.6571 -2.1753 0.6271

C -6.6124 0.2106 -0.1315 C 3.1002 -2.2051 0.1072 H -5.9773 2.7856 -0.3399

C -4.4769 -1.4902 0.3724 C 1.8641 -2.7413 -0.0730 H -3.7145 3.7507 0.0486

C -4.1917 -0.1362 0.0757 C 3.2885 -0.7961 0.0273 H -1.4230 3.4688 0.6520

C -5.2962 0.7257 -0.0994 C 2.1834 0.0502 -0.1526 H 0.6110 2.0970 0.7275

C -5.1053 2.1430 -0.1729 C 2.4474 1.4225 -0.4724 H -0.5837 -3.5566 -0.6975

C -3.8717 2.6662 0.0200 C 3.7043 1.9348 -0.4800 H -2.6148 -2.1820 -0.7960

C -2.8483 0.4167 0.0341 C 4.6259 -0.2556 0.0802 H 3.9800 -2.8445 0.2755

C -2.7332 1.8083 0.1555 C 4.8290 1.1140 -0.1602 H 1.7187 -3.8275 -0.0953

C -1.4697 2.3972 0.4248 C 6.1342 1.6558 -0.1035 H 1.6063 2.0729 -0.7480

C -0.3417 1.6369 0.4328 C 7.2062 0.8475 0.1861 H 3.8802 2.9854 -0.7388

C -1.6332 -0.3447 -0.1233 C 7.0106 -0.5264 0.4227 H 6.2752 2.7260 -0.2924

C -0.3724 0.2655 0.0505 C 5.7494 -1.0672 0.3682 H 8.2181 1.2627 0.2339

C -0.5393 -2.4835 -0.4772 H -5.9544 -3.0270 0.6096 H 7.8740 -1.1600 0.6505

C -1.6630 -1.7234 -0.4965 H -7.8619 -1.5281 0.0628 H 5.5908 -2.1413 0.5479

1016
 
Table 3.500: Table of thermodynamic data as a function of temperature for Benzo[c]naphtho[1,2­

l]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.801 539.038 539.038 ∞

100 124.332 374.572 866.067 −49.150 568.830 624.883 −326.399 

200 245.858 495.951 650.673 −30.944 553.009 687.253 −179.488 

250 316.461 558.342 625.937 −16.899 545.611 721.671 −150.782 

298.15 385.298 619.981 619.981 0.000 539.038 756.192 −132.479 

300 387.911 622.372 619.988 0.715 538.796 757.538 −131.896 

350 456.635 687.382 624.965 21.846 532.756 794.487 −118.568 

400 520.377 752.582 636.845 46.295 527.532 832.233 −108.676 

450 578.122 817.268 653.305 73.783 523.031 870.596 −101.054 

500 629.736 880.904 672.894 104.005 519.155 909.449 −95.008 

600 716.289 1003.682 717.885 171.478 512.927 988.127 −86.022 

700 784.766 1119.441 767.069 246.661 508.478 1067.710 −79.672 

800 839.735 1227.949 817.972 327.982 505.592 1147.802 −74.942 

900 884.587 1329.532 869.230 414.272 504.065 1228.167 −71.279 

1000 921.691 1424.712 920.070 504.642 503.710 1308.652 −68.356 

1100 952.717 1514.057 970.050 598.408 504.305 1389.135 −65.963 

1200 978.884 1598.108 1018.921 695.024 505.689 1469.508 −63.965 

1300 1001.109 1677.362 1066.551 794.053 507.659 1549.753 −62.269 

1400 1020.103 1752.265 1112.880 895.138 510.068 1629.833 −60.809 

1500 1036.428 1823.215 1157.892 997.985 512.823 1709.731 −59.537 

1600 1050.532 1890.566 1201.597 1102.350 515.779 1789.427 −58.418 

1700 1062.778 1954.630 1244.024 1208.030 518.853 1868.907 −57.423 

1800 1073.462 2015.686 1285.212 1314.854 521.961 1948.277 −56.536 

1900 1082.825 2073.982 1325.204 1422.678 525.067 2027.415 −55.736 

2000 1091.066 2129.737 1364.047 1531.381 528.110 2106.420 −55.013 

2100 1098.351 2183.150 1401.789 1640.860 531.004 2185.260 −54.354 

2200 1104.815 2234.398 1438.478 1751.024 533.748 2263.969 −53.752 

2300 1110.573 2283.638 1474.160 1861.799 536.334 2342.556 −53.200 

2400 1115.720 2331.015 1508.882 1973.118 538.684 2420.981 −52.690 

2500 1120.338 2376.656 1542.686 2084.925 540.811 2499.439 −52.222 

2600 1124.494 2420.679 1575.613 2197.171 542.674 2577.688 −51.785 

2700 1128.246 2463.189 1607.703 2309.811 544.279 2655.949 −51.381 

2800 1131.643 2504.283 1638.994 2422.808 545.595 2734.181 −51.006 

2900 1134.728 2544.048 1669.521 2536.129 546.590 2812.312 −50.654 

3000 1137.537 2582.566 1699.317 2649.744 547.312 2890.443 −50.326 

3100 1140.101 2619.908 1728.415 2763.628 547.676 2968.470 −50.017 

3200 1142.448 2656.142 1756.843 2877.757 547.727 3046.572 −49.729 

3300 1144.600 2691.330 1784.630 2992.111 547.445 3124.721 −49.459 

3400 1146.579 2725.530 1811.803 3106.672 546.799 3202.788 −49.204 

3500 1148.402 2758.793 1838.387 3221.422 545.795 3280.859 −48.963 

3600 1150.084 2791.168 1864.405 3336.347 544.455 3359.060 −48.738 

3700 1151.641 2822.701 1889.881 3451.435 542.746 3437.323 −48.525 

3800 1153.083 2853.433 1914.835 3566.672 540.638 3515.568 −48.324 

3900 1154.421 2883.402 1939.287 3682.048 538.177 3593.819 −48.133 

4000 1155.666 2912.645 1963.257 3797.553 535.345 3672.291 −47.954 

4100 1156.825 2941.196 1986.763 3913.178 532.101 3750.756 −47.784 

4200 1157.906 2969.086 2009.820 4028.915 528.477 3829.295 −47.623 

4300 1158.916 2996.344 2032.447 4144.757 524.457 3907.825 −47.470 

4400 1159.861 3022.998 2054.658 4260.696 520.051 3986.556 −47.325 

4500 1160.747 3049.073 2076.467 4376.727 515.275 4065.454 −47.190 

4600 1161.577 3074.594 2097.889 4492.844 510.072 4144.470 −47.061 

4700 1162.357 3099.584 2118.937 4609.041 504.457 4223.477 −46.938 

4800 1163.091 3124.063 2139.623 4725.314 498.482 4302.725 −46.822 

4900 1163.782 3148.053 2159.959 4841.658 492.066 4381.953 −46.711 

5000 1164.433 3171.571 2179.957 4958.069 485.313 4461.523 −46.608 

1017
 
3.501. Benzo[l]naphtho[2,1-b]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-53-0 

Point Group: C1 

Length: 18.01 Å 

Width: 9.470 Å 

Breadth: 5.055 Å 

L/B Ratio: 1.902 

Cartesian coordinates:

C 6.8888 -1.7265 0.4098 C -0.5342 -0.4561 -0.1548 H 3.5396 -2.3867 0.2777

C 6.8558 -0.3560 0.2608 C -1.7465 0.2488 -0.1965 H 5.7327 -3.5512 0.5355

C 4.4844 -1.8217 0.2742 C -1.7155 -2.5592 -0.2204 H 6.5370 2.2901 -0.0417

C 5.6961 -2.4635 0.4165 C -0.5400 -1.8748 -0.1342 H 4.3783 3.4858 -0.3021

C 4.4284 -0.4228 0.1208 C -2.9523 -1.8626 -0.2199 H 1.9451 3.4451 -0.4538

C 5.6253 0.3138 0.1144 C -2.9907 -0.4645 -0.0886 H 1.9612 -1.5201 0.0870

C 5.5856 1.7457 -0.0415 C -5.3655 -2.0177 -0.3422 H -0.4906 3.4159 -0.6962

C 4.4104 2.3966 -0.1832 C -4.1566 -2.6249 -0.3729 H -2.6228 2.2145 -0.5935

C 3.1620 0.2701 -0.0304 C -5.4566 -0.6209 -0.0381 H -1.7217 -3.6541 -0.2765

C 3.1599 1.6793 -0.1827 C -4.2870 0.1463 0.1491 H 0.4229 -2.4057 -0.0834

C 1.9502 2.3548 -0.3321 C -4.4522 1.4618 0.6430 H -6.2902 -2.5826 -0.5068

C 1.9515 -0.4194 -0.0287 C -5.6989 2.0081 0.8393 H -4.0722 -3.7056 -0.5367

C 0.7310 0.2504 -0.1693 C -6.8547 1.2631 0.5562 H -3.5676 2.0634 0.8923

C 0.7390 1.6551 -0.3279 C -6.7329 -0.0387 0.1347 H -5.7972 3.0286 1.2241

C -0.5108 2.3375 -0.5002 H 7.8457 -2.2461 0.5235 H -7.8414 1.7176 0.6906

C -1.6842 1.6664 -0.4338 H 7.7859 0.2237 0.2550 H -7.6250 -0.6461 -0.0576

1018
 
Table 3.501: Table of thermodynamic data as a function of temperature for Benzo[l]naphtho[2,1­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.008 506.611 506.611 ∞

100 125.532 376.953 869.636 −49.268 536.285 592.100 −309.275 

200 246.435 498.980 653.847 −30.973 520.554 654.191 −170.854 

250 316.746 561.467 629.093 −16.906 513.177 688.455 −143.842 

298.15 385.329 623.135 623.135 0.000 506.611 722.825 −126.633 

300 387.934 625.526 623.142 0.715 506.369 724.165 −126.086 

350 456.436 690.523 628.119 21.841 500.325 760.956 −113.564 

400 520.008 755.684 639.994 46.276 495.086 798.546 −104.277 

450 577.637 820.319 656.447 73.743 490.564 836.755 −97.126 

500 629.182 883.900 676.024 103.938 486.661 875.458 −91.457 

600 715.703 1006.573 720.984 171.353 480.375 953.842 −83.038 

700 784.228 1122.244 770.131 246.479 475.869 1033.139 −77.092 

800 839.276 1230.686 820.997 327.751 472.934 1112.955 −72.667 

900 884.212 1332.219 872.220 413.999 471.366 1193.049 −69.241 

1000 921.391 1427.364 923.028 504.336 470.977 1273.267 −66.507 

1100 952.481 1516.683 972.979 598.074 471.544 1353.486 −64.270 

1200 978.699 1600.715 1021.824 694.670 472.908 1433.597 −62.402 

1300 1000.965 1679.956 1069.431 793.683 474.862 1513.582 −60.815 

1400 1019.992 1754.850 1115.739 894.755 477.258 1593.404 −59.449 

1500 1036.342 1825.794 1160.733 997.592 480.003 1673.043 −58.259 

1600 1050.466 1893.140 1204.421 1101.949 482.951 1752.482 −57.211 

1700 1062.728 1957.200 1246.834 1207.623 486.019 1831.705 −56.280 

1800 1073.424 2018.254 1288.008 1314.443 489.123 1910.817 −55.449 

1900 1082.796 2076.547 1327.987 1422.264 492.226 1989.699 −54.700 

2000 1091.045 2132.302 1366.819 1530.965 495.267 2068.447 −54.021 

2100 1098.336 2185.714 1404.552 1640.441 498.159 2147.031 −53.403 

2200 1104.804 2236.961 1441.232 1750.604 500.901 2225.484 −52.839 

2300 1110.566 2286.201 1476.906 1861.378 503.486 2303.814 −52.320 

2400 1115.716 2333.577 1511.620 1972.697 505.836 2381.984 −51.841 

2500 1120.336 2379.218 1545.416 2084.504 507.963 2460.185 −51.402 

2600 1124.494 2423.241 1578.337 2196.749 509.826 2538.178 −50.992 

2700 1128.247 2465.751 1610.422 2309.389 511.430 2616.182 −50.612 

2800 1131.646 2506.845 1641.707 2422.387 512.747 2694.159 −50.259 

2900 1134.732 2546.611 1672.229 2535.708 513.742 2772.033 −49.929 

3000 1137.541 2585.128 1702.020 2649.324 514.465 2849.907 −49.620 

3100 1140.106 2622.470 1731.113 2763.208 514.829 2927.679 −49.330 

3200 1142.453 2658.705 1759.537 2877.338 514.881 3005.524 −49.059 

3300 1144.606 2693.893 1787.320 2991.692 514.599 3083.417 −48.805 

3400 1146.585 2728.093 1814.489 3106.253 513.954 3161.228 −48.565 

3500 1148.408 2761.356 1841.070 3221.004 512.950 3239.042 −48.339 

3600 1150.090 2793.732 1867.085 3335.930 511.611 3316.987 −48.127 

3700 1151.646 2825.265 1892.557 3451.018 509.903 3394.993 −47.928 

3800 1153.088 2855.997 1917.508 3566.255 507.795 3472.983 −47.738 

3900 1154.427 2885.966 1941.958 3681.632 505.335 3550.977 −47.559 

4000 1155.672 2915.210 1965.925 3797.138 502.503 3629.192 −47.391 

4100 1156.831 2943.761 1989.428 3912.763 499.260 3707.401 −47.232 

4200 1157.912 2971.650 2012.484 4028.501 495.636 3785.683 −47.081 

4300 1158.922 2998.909 2035.108 4144.343 491.617 3863.957 −46.937 

4400 1159.867 3025.563 2057.316 4260.283 487.211 3942.432 −46.802 

4500 1160.752 3051.638 2079.124 4376.315 482.436 4021.073 −46.674 

4600 1161.583 3077.159 2100.544 4492.432 477.233 4099.832 −46.554 

4700 1162.363 3102.149 2121.590 4608.630 471.619 4178.583 −46.439 

4800 1163.096 3126.629 2142.274 4724.903 465.645 4257.575 −46.331 

4900 1163.787 3150.618 2162.608 4841.247 459.230 4336.546 −46.227 

5000 1164.438 3174.136 2182.604 4957.659 452.476 4415.860 −46.131 

1019
 
3.502. Heptaphene
 

Other names: Dibenzo[b,n]pentaphene 

Anthra[2,3-a]naphthacene 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 222-75-3 

Point Group: C2v 

Length: 20.19 Å 

Width: 10.36 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.949 

Cartesian coordinates:

C 7.1101 -2.6185 0.0000 C -0.7313 0.9101 0.0000 H 7.6373 0.7641 0.0000

C 7.8022 -1.3710 0.0000 C -1.4321 2.1642 0.0000 H 5.2113 -3.6088 0.0000

C 7.1145 -0.1990 0.0000 C -2.8038 2.1886 0.0000 H 5.4898 1.9571 0.0000

C 5.7517 -2.6554 0.0000 C -1.4434 -0.2629 0.0000 H 3.0624 -2.4179 0.0000

C 4.9892 -1.4402 0.0000 C -2.8682 -0.2635 0.0000 H 3.3423 3.1454 0.0000

C 5.6798 -0.1952 0.0000 C -3.5583 0.9791 0.0000 H 0.9073 -1.2251 0.0000

C 4.9584 0.9973 0.0000 C -4.9590 0.9947 0.0000 H 1.2350 4.3412 0.0000

C 3.5955 -1.4592 0.0000 C -3.5947 -1.4611 0.0000 H -1.2373 4.3406 0.0000

C 2.8684 -0.2620 0.0000 C -4.9884 -1.4428 0.0000 H -3.3440 3.1436 0.0000

C 3.5577 0.9809 0.0000 C -5.6797 -0.1982 0.0000 H -0.9067 -1.2256 0.0000

C 2.8026 2.1901 0.0000 C -7.1144 -0.2028 0.0000 H -5.4908 1.9541 0.0000

C 1.4435 -0.2622 0.0000 C -7.8015 -1.3752 0.0000 H -3.0611 -2.4195 0.0000

C 0.7308 0.9105 0.0000 C -7.1087 -2.6223 0.0000 H -7.6377 0.7601 0.0000

C 1.4309 2.1650 0.0000 C -5.7503 -2.6584 0.0000 H -8.8963 -1.3839 0.0000

C 0.6709 3.4010 0.0000 H 7.6965 -3.5431 0.0000 H -7.6947 -3.5472 0.0000

C -0.6727 3.4006 0.0000 H 8.8971 -1.3792 0.0000 H -5.2094 -3.6115 0.0000

1020
 
Table 3.502: Table of thermodynamic data as a function of temperature for Heptaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.121 524.191 524.191 ∞

100 125.329 368.641 863.354 −49.471 553.662 610.308 −318.785 

200 247.523 490.965 646.596 −31.126 537.980 673.221 −175.824 

250 318.339 553.752 621.719 −16.992 530.671 707.878 −147.900 

298.15 387.250 615.730 615.730 0.000 524.191 742.612 −130.100 

300 389.864 618.134 615.738 0.719 523.953 743.966 −129.533 

350 458.512 683.441 620.739 21.946 518.009 781.119 −116.573 

400 522.091 748.881 632.669 46.485 512.875 819.056 −106.956 

450 579.649 813.758 649.194 74.054 508.455 857.599 −99.545 

500 631.090 877.545 668.850 104.348 504.650 896.624 −93.668 

600 717.395 1000.547 713.976 171.943 498.544 975.626 −84.934 

700 785.745 1116.465 763.282 247.229 494.198 1055.513 −78.762 

800 840.661 1225.100 814.294 328.645 491.408 1135.897 −74.165 

900 885.491 1326.790 865.651 415.026 489.973 1216.541 −70.605 

1000 922.582 1422.066 916.579 505.486 489.707 1297.295 −67.762 

1100 953.591 1511.494 966.640 599.340 490.390 1378.039 −65.436 

1200 979.735 1595.620 1015.585 696.043 491.860 1458.664 −63.493 

1300 1001.931 1674.941 1063.283 795.156 493.914 1539.155 −61.843 

1400 1020.891 1749.904 1109.675 896.321 496.404 1619.474 −60.422 

1500 1037.178 1820.908 1154.744 999.245 499.236 1699.605 −59.184 

1600 1051.244 1888.305 1198.504 1103.683 502.264 1779.529 −58.094 

1700 1063.451 1952.412 1240.981 1209.432 505.407 1859.234 −57.126 

1800 1074.097 2013.505 1282.215 1316.321 508.581 1938.823 −56.262 

1900 1083.424 2071.834 1322.251 1424.207 511.749 2018.178 −55.482 

2000 1091.630 2127.619 1361.135 1532.968 514.850 2097.396 −54.777 

2100 1098.881 2181.059 1398.915 1642.501 517.799 2176.446 −54.135 

2200 1105.314 2232.330 1435.641 1752.717 520.594 2255.364 −53.548 

2300 1111.043 2281.592 1471.357 1863.541 523.228 2334.156 −53.009 

2400 1116.163 2328.988 1506.111 1974.906 525.624 2412.785 −52.512 

2500 1120.755 2374.647 1539.945 2086.756 527.794 2491.445 −52.055 

2600 1124.887 2418.686 1572.900 2199.041 529.698 2569.893 −51.629 

2700 1128.617 2461.210 1605.018 2311.720 531.341 2648.353 −51.234 

2800 1131.994 2502.317 1636.334 2424.753 532.693 2726.783 −50.868 

2900 1135.061 2542.095 1666.885 2538.108 533.722 2805.109 −50.524 

3000 1137.852 2580.623 1696.704 2651.756 534.477 2883.435 −50.204 

3100 1140.400 2617.975 1725.823 2765.671 534.871 2961.656 −49.903 

3200 1142.731 2654.219 1754.272 2879.829 534.952 3039.951 −49.621 

3300 1144.869 2689.416 1782.079 2994.210 534.697 3118.291 −49.357 

3400 1146.835 2723.623 1809.271 3108.797 534.078 3196.550 −49.108 

3500 1148.645 2756.893 1835.873 3223.572 533.098 3274.811 −48.873 

3600 1150.316 2789.276 1861.908 3338.521 531.782 3353.201 −48.653 

3700 1151.862 2820.814 1887.401 3453.631 530.096 3431.653 −48.445 

3800 1153.294 2851.552 1912.370 3568.890 528.010 3510.087 −48.249 

3900 1154.623 2881.527 1936.838 3684.287 525.569 3588.526 −48.062 

4000 1155.858 2910.775 1960.822 3799.811 522.756 3667.185 −47.888 

4100 1157.009 2939.330 1984.341 3915.455 519.531 3745.836 −47.722 

4200 1158.083 2967.224 2007.412 4031.211 515.925 3824.562 −47.564 

4300 1159.086 2994.487 2030.052 4147.070 511.922 3903.278 −47.414 

4400 1160.024 3021.144 2052.275 4263.026 507.533 3982.195 −47.274 

4500 1160.903 3047.223 2074.096 4379.072 502.773 4061.278 −47.141 

4600 1161.727 3072.748 2095.529 4495.204 497.585 4140.478 −47.016 

4700 1162.501 3097.740 2116.588 4611.416 491.985 4219.670 −46.895 

4800 1163.230 3122.223 2137.285 4727.703 486.025 4299.103 −46.783 

4900 1163.915 3146.215 2157.631 4844.061 479.622 4378.514 −46.675 

5000 1164.561 3169.736 2177.639 4960.485 472.882 4458.268 −46.574 

1021
 
3.503. Benzo[p]hexaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 222-81-1 

Point Group: Cs 

Length: 20.32 Å 

Width: 10.25 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.983 

Cartesian coordinates:

C 7.7752 -1.8342 0.0000 C -1.6215 0.6971 0.0000 H 7.4799 1.5796 0.0000

C 8.1489 -0.4521 0.0000 C -1.2419 2.0879 0.0000 H 6.1735 -3.2520 0.0000

C 7.2037 0.5190 0.0000 C -2.2792 3.1022 0.0000 H 5.1091 2.2209 0.0000

C 6.4694 -2.1968 0.0000 C -3.5827 2.7754 0.0000 H 3.8027 -2.6114 0.0000

C 5.4298 -1.2003 0.0000 C -3.0414 0.3504 0.0000 H 2.7431 2.8603 0.0000

C 5.8036 0.1822 0.0000 C -4.0168 1.3915 0.0000 H 1.4367 -1.9713 0.0000

C 4.8274 1.1606 0.0000 C -5.3619 1.0809 0.0000 H 0.3745 3.4989 0.0000

C 4.0936 -1.5536 0.0000 C -3.4545 -0.9673 0.0000 H -0.9409 -1.3321 0.0000

C 3.0842 -0.5625 0.0000 C -4.8279 -1.2991 0.0000 H -1.9604 4.1513 0.0000

C 3.4561 0.8132 0.0000 C -5.7905 -0.2661 0.0000 H -4.3592 3.5494 0.0000

C 2.4541 1.8020 0.0000 C -7.1737 -0.6045 0.0000 H -6.1146 1.8791 0.0000

C 1.7204 -0.9116 0.0000 C -7.5626 -1.9145 0.0000 H -2.7004 -1.7710 0.0000

C 0.7378 0.0700 0.0000 C -6.5964 -2.9512 0.0000 H -7.9145 0.2031 0.0000

C 1.1106 1.4495 0.0000 C -5.2623 -2.6552 0.0000 H -8.6248 -2.1804 0.0000

C 0.0798 2.4420 0.0000 H 8.5689 -2.5884 0.0000 H -6.9362 -3.9921 0.0000

C -0.6518 -0.2685 0.0000 H 9.2145 -0.2007 0.0000 H -4.5087 -3.4507 0.0000

1022
 
Table 3.503: Table of thermodynamic data as a function of temperature for Benzo[p]hexaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.143 529.620 529.620 ∞

100 125.328 376.120 870.688 −49.457 559.105 615.003 −321.238 

200 247.459 498.404 653.993 −31.118 543.418 677.171 −176.855 

250 318.259 561.175 629.122 −16.987 536.105 711.456 −148.648 

298.15 387.117 623.136 623.136 0.000 529.620 745.833 −130.664 

300 389.727 625.539 623.143 0.719 529.381 747.173 −130.092 

350 458.306 690.820 628.142 21.937 523.429 783.957 −116.997 

400 521.826 756.228 640.068 46.464 518.283 821.525 −107.278 

450 579.341 821.071 656.585 74.019 513.849 859.702 −99.790 

500 630.757 884.825 676.232 104.296 510.028 898.362 −93.849 

600 717.049 1007.763 721.335 171.857 503.888 976.640 −85.022 

700 785.414 1123.630 770.617 247.109 499.508 1055.808 −78.784 

800 840.355 1232.222 821.605 328.494 496.686 1135.478 −74.138 

900 885.214 1333.878 872.938 414.845 495.221 1215.411 −70.539 

1000 922.331 1429.125 923.846 505.279 494.929 1295.458 −67.666 

1100 953.365 1518.531 973.886 599.109 495.588 1375.497 −65.316 

1200 979.531 1602.638 1022.813 695.790 497.037 1455.419 −63.351 

1300 1001.746 1681.943 1070.494 794.884 499.072 1535.209 −61.684 

1400 1020.723 1756.893 1116.871 896.032 501.544 1614.829 −60.249 

1500 1037.026 1827.886 1161.926 998.940 504.359 1694.261 −58.998 

1600 1051.105 1895.274 1205.673 1103.363 507.374 1773.488 −57.897 

1700 1063.325 1959.373 1248.138 1209.099 510.504 1852.496 −56.919 

1800 1073.981 2020.459 1289.361 1315.976 513.665 1931.390 −56.046 

1900 1083.317 2078.782 1329.387 1423.851 516.822 2010.049 −55.259 

2000 1091.532 2134.562 1368.261 1532.602 519.913 2088.573 −54.547 

2100 1098.791 2187.997 1406.033 1642.126 522.852 2166.929 −53.898 

2200 1105.231 2239.265 1442.750 1752.333 525.639 2245.153 −53.306 

2300 1110.965 2288.523 1478.459 1863.148 528.265 2323.252 −52.762 

2400 1116.091 2335.916 1513.205 1974.506 530.654 2401.188 −52.259 

2500 1120.688 2381.571 1547.032 2086.349 532.817 2479.155 −51.798 

2600 1124.825 2425.608 1579.981 2198.628 534.714 2556.912 −51.368 

2700 1128.559 2468.130 1612.093 2311.300 536.350 2634.679 −50.970 

2800 1131.939 2509.235 1643.404 2424.328 537.697 2712.417 −50.600 

2900 1135.009 2549.011 1673.950 2537.678 538.721 2790.052 −50.253 

3000 1137.803 2587.537 1703.764 2651.321 539.470 2867.686 −49.930 

3100 1140.354 2624.888 1732.878 2765.230 539.860 2945.216 −49.626 

3200 1142.688 2661.130 1761.322 2879.384 539.936 3022.819 −49.341 

3300 1144.829 2696.326 1789.125 2993.762 539.677 3100.469 −49.075 

3400 1146.796 2730.532 1816.313 3108.344 539.054 3178.036 −48.824 

3500 1148.609 2763.801 1842.911 3223.116 538.070 3255.607 −48.586 

3600 1150.282 2796.182 1868.943 3338.061 536.751 3333.306 −48.364 

3700 1151.829 2827.720 1894.431 3453.168 535.062 3411.068 −48.155 

3800 1153.262 2858.457 1919.398 3568.423 532.972 3488.811 −47.956 

3900 1154.593 2888.431 1943.862 3683.817 530.529 3566.559 −47.768 

4000 1155.830 2917.678 1967.843 3799.339 527.712 3644.528 −47.592 

4100 1156.982 2946.233 1991.360 3914.980 524.485 3722.489 −47.424 

4200 1158.057 2974.126 2014.428 4030.733 520.876 3800.525 −47.265 

4300 1159.061 3001.388 2037.065 4146.589 516.871 3878.551 −47.114 

4400 1160.000 3028.045 2059.285 4262.543 512.479 3956.777 −46.972 

4500 1160.880 3054.124 2081.104 4378.587 507.717 4035.170 −46.838 

4600 1161.705 3079.648 2102.535 4494.717 502.527 4113.680 −46.711 

4700 1162.480 3104.640 2123.592 4610.926 496.924 4192.183 −46.590 

4800 1163.209 3129.122 2144.286 4727.211 490.962 4270.925 −46.476 

4900 1163.896 3153.113 2164.630 4843.567 484.558 4349.646 −46.367 

5000 1164.543 3176.634 2184.636 4959.989 477.815 4428.711 −46.265 

1023
 
3.504. Benzo[b]naphtho[1,2-l]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-90-5 

Point Group: C1 

Length: 19.18 Å 

Width: 9.386 Å 

Breadth: 4.971 Å 

L/B Ratio: 2.043 

Cartesian coordinates:

C 7.5033 -0.4474 0.4005 C -1.1369 -2.1138 -0.0534 H 6.5341 2.7461 -0.3527

C 7.5954 0.9433 0.1177 C -1.0914 -0.7071 -0.0424 H 6.2118 -2.1414 0.6417

C 6.4733 1.6740 -0.1340 C -3.5464 -2.1116 -0.2340 H 4.0856 2.8534 -0.5978

C 6.2919 -1.0703 0.4245 C -2.3796 -2.8033 -0.1740 H 3.7678 -2.0332 0.4031

C 5.0943 -0.3336 0.1654 C -3.5551 -0.6964 -0.0623 H 1.6638 2.9401 -0.9295

C 5.1865 1.0517 -0.1173 C -2.3470 -0.0036 0.0984 H -0.5405 1.8816 -0.7810

C 4.0163 1.7814 -0.3757 C -2.4178 1.3733 0.4885 H -0.0196 -3.9745 0.0866

C 3.8367 -0.9552 0.1869 C -3.5990 2.0344 0.5939 H 2.1923 -2.8451 0.2464

C 2.6747 -0.2319 -0.0610 C -4.8154 0.0035 -0.0044 H -4.5076 -2.6278 -0.3788

C 2.7753 1.1561 -0.3507 C -4.8326 1.3730 0.3110 H -2.3714 -3.8978 -0.2345

C 1.5713 1.8894 -0.6303 C -6.0619 2.0716 0.3608 H -1.4863 1.9028 0.7309

C 0.3590 1.2988 -0.5399 C -7.2406 1.4157 0.1042 H -3.6278 3.0848 0.9060

C 1.3625 -0.8540 -0.0273 C -7.2314 0.0422 -0.2055 H -6.0574 3.1400 0.6046

C 0.2018 -0.0852 -0.1718 C -6.0464 -0.6496 -0.2563 H -8.1942 1.9526 0.1389

C 0.0551 -2.8815 0.0485 H 8.4237 -1.0066 0.5982 H -8.1788 -0.4692 -0.4049

C 1.2666 -2.2642 0.1156 H 8.5837 1.4143 0.1064 H -6.0332 -1.7242 -0.4931

1024
 
Table 3.504: Table of thermodynamic data as a function of temperature for Benzo[b]naphtho[1,2­

l]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.030 515.804 515.804 ∞

100 125.395 376.050 869.162 −49.311 545.434 601.340 −314.101 

200 246.679 498.112 653.158 −31.009 529.710 663.522 −173.290 

250 317.120 560.669 628.375 −16.926 522.349 697.827 −145.800 

298.15 385.779 622.409 622.409 0.000 515.804 732.234 −128.282 

300 388.385 624.804 622.417 0.716 515.563 733.575 −127.724 

350 456.918 689.873 627.399 21.866 509.541 770.401 −114.974 

400 520.490 755.099 639.287 46.325 504.327 808.021 −105.515 

450 578.100 819.790 655.757 73.815 499.828 846.258 −98.229 

500 629.618 883.418 675.352 104.033 495.948 884.986 −92.452 

600 716.077 1006.165 720.350 171.489 489.703 963.414 −83.871 

700 784.543 1121.889 769.534 246.649 485.231 1042.750 −77.809 

800 839.542 1230.370 820.433 327.950 482.325 1122.599 −73.297 

900 884.436 1331.931 871.685 414.222 480.781 1202.723 −69.803 

1000 921.582 1427.098 922.519 504.579 480.413 1282.968 −67.014 

1100 952.644 1516.434 972.493 598.336 480.998 1363.213 −64.732 

1200 978.841 1600.480 1021.358 694.946 482.377 1443.349 −62.826 

1300 1001.089 1679.731 1068.983 793.972 484.344 1523.357 −61.208 

1400 1020.100 1754.634 1115.308 895.056 486.752 1603.200 −59.815 

1500 1036.438 1825.585 1160.316 997.903 489.507 1682.861 −58.601 

1600 1050.551 1892.936 1204.018 1102.270 492.464 1762.320 −57.533 

1700 1062.804 1957.002 1246.442 1207.952 495.540 1841.563 −56.583 

1800 1073.492 2018.059 1287.627 1314.778 498.651 1920.696 −55.736 

1900 1082.858 2076.356 1327.616 1422.606 501.761 1999.596 −54.972 

2000 1091.101 2132.114 1366.457 1531.313 504.807 2078.364 −54.280 

2100 1098.387 2185.529 1404.198 1640.795 507.705 2156.966 −53.650 

2200 1104.851 2236.778 1440.886 1750.963 510.452 2235.438 −53.075 

2300 1110.609 2286.020 1476.567 1861.741 513.042 2313.786 −52.547 

2400 1115.756 2333.398 1511.288 1973.064 515.396 2391.973 −52.059 

2500 1120.373 2379.040 1545.090 2084.875 517.526 2470.193 −51.611 

2600 1124.528 2423.064 1578.017 2197.123 519.393 2548.203 −51.193 

2700 1128.279 2465.576 1610.107 2309.767 521.000 2626.225 −50.806 

2800 1131.675 2506.671 1641.397 2422.767 522.320 2704.219 −50.447 

2900 1134.759 2546.438 1671.924 2536.091 523.318 2782.111 −50.110 

3000 1137.567 2584.956 1701.719 2649.710 524.043 2860.002 −49.796 

3100 1140.130 2622.299 1730.816 2763.597 524.410 2937.791 −49.500 

3200 1142.476 2658.534 1759.244 2877.729 524.464 3015.654 −49.224 

3300 1144.627 2693.724 1787.031 2992.085 524.185 3093.563 −48.966 

3400 1146.605 2727.924 1814.204 3106.648 523.542 3171.391 −48.721 

3500 1148.427 2761.188 1840.787 3221.401 522.540 3249.222 −48.491 

3600 1150.108 2793.564 1866.806 3336.329 521.203 3327.183 −48.275 

3700 1151.664 2825.097 1892.281 3451.419 519.496 3405.207 −48.072 

3800 1153.105 2855.829 1917.235 3566.658 517.391 3483.213 −47.879 

3900 1154.442 2885.799 1941.688 3682.036 514.932 3561.224 −47.696 

4000 1155.686 2915.043 1965.657 3797.543 512.101 3639.456 −47.525 

4100 1156.845 2943.594 1989.163 3913.171 508.859 3717.681 −47.363 

4200 1157.925 2971.485 2012.221 4028.910 505.237 3795.980 −47.209 

4300 1158.935 2998.743 2034.847 4144.753 501.219 3874.271 −47.062 

4400 1159.879 3025.398 2057.058 4260.694 496.815 3952.762 −46.924 

4500 1160.764 3051.473 2078.867 4376.727 492.041 4031.420 −46.795 

4600 1161.594 3076.995 2100.289 4492.845 486.839 4110.195 −46.672 

4700 1162.373 3101.985 2121.337 4609.044 481.226 4188.963 −46.554 

4800 1163.106 3126.464 2142.023 4725.318 475.253 4267.971 −46.444 

4900 1163.797 3150.454 2162.359 4841.664 468.838 4346.958 −46.338 

5000 1164.447 3173.972 2182.357 4958.076 462.086 4426.289 −46.240 

1025
 
3.505. Benzo[a]naphtho[1,2-l]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 112498-96-1 

Point Group: Cs 

Length: 19.08 Å 

Width: 9.514 Å 

Breadth: 3.885 Å 

L/B Ratio: 2.005 

Cartesian coordinates:

C 7.1100 -2.2222 0.0000 C -1.3511 0.3509 0.0000 H 3.7226 -2.6514 0.0000

C 7.1624 -0.8416 0.0000 C -1.2543 1.7758 0.0000 H 5.8401 -3.9725 0.0000

C 4.7017 -2.1482 0.0000 C -2.4632 2.5602 0.0000 H 7.0155 1.8336 0.0000

C 5.8741 -2.8782 0.0000 C -3.6763 1.9663 0.0000 H 4.9399 3.1888 0.0000

C 4.7341 -0.7430 0.0000 C -2.6669 -0.2639 0.0000 H 2.5122 3.3275 0.0000

C 5.9766 -0.0870 0.0000 C -3.8080 0.5326 0.0000 H 2.2013 -1.6656 0.0000

C 6.0284 1.3567 0.0000 C -4.0232 -2.2766 0.0000 H 0.0602 3.4838 0.0000

C 4.8996 2.0932 0.0000 C -2.7980 -1.6840 0.0000 H -0.2646 -1.5066 0.0000

C 3.5059 0.0389 0.0000 C -5.2093 -1.4846 0.0000 H -2.3695 3.6524 0.0000

C 3.5956 1.4676 0.0000 C -5.1077 -0.0800 0.0000 H -4.6030 2.5606 0.0000

C 2.4478 2.2323 0.0000 C -6.2987 0.6900 0.0000 H -4.1192 -3.3684 0.0000

C 2.2663 -0.5655 0.0000 C -7.5268 0.0808 0.0000 H -1.8767 -2.2868 0.0000

C 1.0781 0.2050 0.0000 C -7.6237 -1.3263 0.0000 H -6.2110 1.7871 0.0000

C 1.1698 1.6208 0.0000 C -6.4885 -2.0954 0.0000 H -8.4428 0.6806 0.0000

C -0.0128 2.3891 0.0000 H 8.0350 -2.8080 0.0000 H -8.6131 -1.7952 0.0000

C -0.1918 -0.4072 0.0000 H 8.1290 -0.3250 0.0000 H -6.5540 -3.1894 0.0000

1026
 
Table 3.505: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[1,2­

l]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.361 495.993 495.993 ∞

100 126.951 380.771 875.583 −49.481 525.454 580.887 −303.418 

200 247.447 503.608 658.967 −31.072 509.838 642.550 −167.813 

250 317.750 566.320 634.138 −16.954 502.511 676.576 −141.360 

298.15 386.315 628.163 628.163 0.000 495.993 710.708 −124.511 

300 388.918 630.561 628.171 0.717 495.754 712.039 −123.974 

350 457.362 695.705 633.159 21.891 489.757 748.574 −111.716 

400 520.852 760.985 645.060 46.370 484.562 785.902 −102.626 

450 578.393 825.715 661.544 73.877 480.080 823.844 −95.627 

500 629.855 889.370 681.155 104.108 476.213 862.274 −90.079 

600 716.242 1012.153 726.181 171.583 469.988 940.105 −81.842 

700 784.675 1127.901 775.389 246.758 465.531 1018.841 −76.025 

800 839.661 1236.398 826.308 328.071 462.637 1098.088 −71.696 

900 884.553 1337.973 877.579 414.355 461.105 1177.609 −68.345 

1000 921.699 1433.153 928.428 504.724 460.748 1257.249 −65.671 

1100 952.762 1522.500 978.416 598.493 461.345 1336.888 −63.482 

1200 978.958 1606.556 1027.293 695.115 462.735 1416.417 −61.654 

1300 1001.204 1685.816 1074.930 794.153 464.714 1495.817 −60.101 

1400 1020.212 1760.727 1121.264 895.248 467.133 1575.051 −58.765 

1500 1036.546 1831.686 1166.281 998.106 469.900 1654.102 −57.600 

1600 1050.655 1899.044 1209.992 1102.483 472.867 1732.951 −56.574 

1700 1062.903 1963.116 1252.424 1208.175 475.953 1811.583 −55.662 

1800 1073.586 2024.179 1293.617 1315.011 479.074 1890.103 −54.848 

1900 1082.947 2082.481 1333.613 1422.848 482.193 1968.392 −54.114 

2000 1091.186 2138.243 1372.461 1531.564 485.248 2046.547 −53.449 

2100 1098.466 2191.661 1410.207 1641.054 488.154 2124.536 −52.844 

2200 1104.926 2242.914 1446.901 1751.229 490.909 2202.394 −52.290 

2300 1110.680 2292.159 1482.588 1862.015 493.506 2280.128 −51.782 

2400 1115.823 2339.540 1517.313 1973.345 495.867 2357.702 −51.313 

2500 1120.436 2385.186 1551.121 2085.162 498.004 2435.307 −50.882 

2600 1124.588 2429.212 1584.052 2197.417 499.876 2512.702 −50.480 

2700 1128.336 2471.726 1616.146 2310.066 501.490 2590.110 −50.108 

2800 1131.729 2512.823 1647.440 2423.072 502.815 2667.489 −49.762 

2900 1134.810 2552.592 1677.970 2536.402 503.818 2744.765 −49.438 

3000 1137.616 2591.112 1707.770 2650.025 504.549 2822.041 −49.135 

3100 1140.176 2628.456 1736.870 2763.917 504.920 2899.214 −48.850 

3200 1142.519 2664.693 1765.301 2878.053 504.979 2976.461 −48.585 

3300 1144.669 2699.883 1793.091 2992.414 504.704 3053.754 −48.336 

3400 1146.644 2734.085 1820.267 3106.981 504.065 3130.966 −48.100 

3500 1148.464 2767.350 1846.853 3221.738 503.066 3208.182 −47.879 

3600 1150.144 2799.727 1872.874 3336.669 501.733 3285.526 −47.671 

3700 1151.698 2831.261 1898.352 3451.762 500.030 3362.934 −47.475 

3800 1153.137 2861.994 1923.309 3567.005 497.927 3440.323 −47.290 

3900 1154.474 2891.965 1947.763 3682.386 495.472 3517.718 −47.114 

4000 1155.716 2921.210 1971.736 3797.897 492.644 3595.333 −46.949 

4100 1156.873 2949.762 1995.243 3913.527 489.405 3672.941 −46.793 

4200 1157.953 2977.653 2018.303 4029.269 485.786 3750.624 −46.645 

4300 1158.961 3004.912 2040.932 4145.115 481.770 3828.298 −46.504 

4400 1159.904 3031.567 2063.144 4261.059 477.369 3906.172 −46.371 

4500 1160.788 3057.643 2084.956 4377.094 472.597 3984.212 −46.247 

4600 1161.617 3083.165 2106.379 4493.215 467.398 4062.371 −46.129 

4700 1162.396 3108.155 2127.429 4609.416 461.787 4140.522 −46.016 

4800 1163.128 3132.636 2148.116 4725.692 455.817 4218.913 −45.910 

4900 1163.817 3156.626 2168.454 4842.040 449.404 4297.283 −45.809 

5000 1164.467 3180.145 2188.454 4958.454 442.654 4375.996 −45.715 

1027
 
3.506. Dibenzo[a,n]pentacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 227-07-6 

Point Group: C2v 

Length: 19.12 Å 

Width: 9.503 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.012 

Cartesian coordinates:

C -7.3981 2.0411 0.0000 C 1.2141 0.0130 0.0000 H -4.0465 2.6906 0.0000

C -7.3595 0.6590 0.0000 C 1.2146 -1.4121 0.0000 H -6.2458 3.8703 0.0000

C -4.9903 2.1239 0.0000 C 2.4609 -2.1023 0.0000 H -7.0399 -1.9998 0.0000

C -6.2088 2.7761 0.0000 C 2.4592 0.7038 0.0000 H -4.8825 -3.2189 0.0000

C -4.9307 0.7205 0.0000 C 3.6518 0.0229 0.0000 H -2.4521 -3.2007 0.0000

C -6.1276 -0.0154 0.0000 C 3.6495 -1.4145 0.0000 H -2.4642 1.8048 0.0000

C -6.0853 -1.4609 0.0000 C 4.9136 -2.1207 0.0000 H 0.0008 -3.2021 0.0000

C -4.9126 -2.1230 0.0000 C 6.0860 -1.4581 0.0000 H -0.0004 1.8025 0.0000

C -3.6518 0.0212 0.0000 C 4.9303 0.7228 0.0000 H 2.4536 -3.1995 0.0000

C -3.6489 -1.4162 0.0000 C 6.1277 -0.0125 0.0000 H 2.4635 1.8060 0.0000

C -2.4598 -2.1035 0.0000 C 7.3592 0.6626 0.0000 H 4.8841 -3.2167 0.0000

C -2.4595 0.7027 0.0000 C 7.3971 2.0447 0.0000 H 7.0409 -1.9964 0.0000

C -1.2141 0.0124 0.0000 C 6.2074 2.7790 0.0000 H 8.2904 0.0846 0.0000

C -1.2140 -1.4126 0.0000 C 4.9892 2.1261 0.0000 H 8.3586 2.5683 0.0000

C 0.0005 -2.1050 0.0000 H -8.3599 2.5643 0.0000 H 6.2437 3.8733 0.0000

C -0.0001 0.7056 0.0000 H -8.2904 0.0806 0.0000 H 4.0451 2.6924 0.0000

1028
 
Table 3.506: Table of thermodynamic data as a function of temperature for Dibenzo[a,n]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.068 513.211 513.211 ∞

100 125.716 371.229 864.479 −49.325 542.828 599.215 −312.992 

200 246.744 493.394 648.441 −31.010 527.118 661.872 −172.860 

250 317.133 555.960 623.659 −16.925 519.758 696.413 −145.505 

298.15 385.685 617.695 617.695 0.000 513.211 731.047 −128.074 

300 388.287 620.088 617.702 0.716 512.970 732.397 −127.519 

350 456.679 685.132 622.683 21.857 506.940 769.459 −114.833 

400 520.121 750.317 634.565 46.301 501.711 807.318 −105.423 

450 577.635 814.959 651.025 73.770 497.191 845.795 −98.175 

500 629.097 878.534 670.608 103.963 493.286 884.766 −92.429 

600 715.541 1001.183 715.575 171.365 486.987 963.687 −83.895 

700 784.072 1116.829 764.723 246.475 482.465 1043.525 −77.867 

800 839.165 1225.253 815.587 327.733 479.516 1123.883 −73.381 

900 884.155 1326.776 866.807 413.972 477.939 1204.521 −69.907 

1000 921.385 1421.918 917.612 504.306 477.547 1285.283 −67.135 

1100 952.516 1511.238 967.560 598.046 478.116 1366.047 −64.867 

1200 978.766 1595.275 1016.403 694.647 479.485 1446.703 −62.972 

1300 1001.055 1674.522 1064.009 793.667 481.447 1527.232 −61.364 

1400 1020.097 1749.423 1110.316 894.750 483.853 1607.596 −59.979 

1500 1036.456 1820.374 1155.309 997.598 486.609 1687.778 −58.772 

1600 1050.585 1887.728 1198.999 1101.967 489.569 1767.758 −57.710 

1700 1062.849 1951.796 1241.412 1207.652 492.649 1847.522 −56.766 

1800 1073.545 2012.856 1282.587 1314.484 495.764 1927.174 −55.924 

1900 1082.916 2071.156 1322.568 1422.317 498.879 2006.596 −55.164 

2000 1091.162 2126.917 1361.402 1531.030 501.932 2085.883 −54.477 

2100 1098.449 2180.335 1399.136 1640.518 504.836 2165.004 −53.850 

2200 1104.913 2231.587 1435.817 1750.692 507.589 2243.995 −53.278 

2300 1110.671 2280.831 1471.494 1861.477 510.185 2322.863 −52.753 

2400 1115.817 2328.212 1506.209 1972.806 512.545 2401.569 −52.268 

2500 1120.432 2373.857 1540.008 2084.623 514.682 2480.307 −51.822 

2600 1124.586 2417.883 1572.931 2196.877 516.554 2558.835 −51.407 

2700 1128.335 2460.397 1605.017 2309.526 518.167 2637.375 −51.022 

2800 1131.730 2501.494 1636.304 2422.532 519.492 2715.887 −50.664 

2900 1134.812 2541.263 1666.828 2535.862 520.496 2794.296 −50.330 

3000 1137.618 2579.783 1696.621 2649.485 521.227 2872.705 −50.017 

3100 1140.179 2617.127 1725.715 2763.377 521.598 2951.011 −49.723 

3200 1142.523 2653.364 1754.141 2877.514 521.657 3029.391 −49.449 

3300 1144.673 2688.555 1781.926 2991.875 521.383 3107.817 −49.192 

3400 1146.648 2722.757 1809.097 3106.443 520.744 3186.162 −48.948 

3500 1148.469 2756.022 1835.679 3221.200 519.746 3264.510 −48.719 

3600 1150.149 2788.399 1861.696 3336.132 518.413 3342.988 −48.504 

3700 1151.702 2819.933 1887.170 3451.225 516.711 3421.528 −48.302 

3800 1153.142 2850.667 1912.122 3566.469 514.609 3500.050 −48.111 

3900 1154.478 2880.637 1936.573 3681.850 512.153 3578.577 −47.929 

4000 1155.721 2909.882 1960.542 3797.361 509.326 3657.326 −47.759 

4100 1156.878 2938.434 1984.046 3912.992 506.088 3736.067 −47.597 

4200 1157.957 2966.325 2007.103 4028.734 502.469 3814.882 −47.444 

4300 1158.966 2993.585 2029.729 4144.581 498.454 3893.688 −47.298 

4400 1159.909 3020.240 2051.938 4260.525 494.053 3972.695 −47.161 

4500 1160.792 3046.316 2073.747 4376.561 489.282 4051.869 −47.032 

4600 1161.621 3071.838 2095.168 4492.682 484.083 4131.160 −46.910 

4700 1162.400 3096.829 2116.215 4608.883 478.472 4210.443 −46.793 

4800 1163.132 3121.309 2136.901 4725.160 472.502 4289.967 −46.683 

4900 1163.822 3145.299 2157.236 4841.508 466.090 4369.469 −46.578 

5000 1164.471 3168.818 2177.233 4957.923 459.340 4449.315 −46.481 

1029
 
3.507. Benzo[b]naphtho[2,1-k]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-91-6 

Point Group: Cs 

Length: 19.06 Å 

Width: 9.520 Å 

Breadth: 3.886 Å 

L/B Ratio: 2.002 

Cartesian coordinates:

C -6.8898 2.1862 0.0000 C 0.3666 0.1069 0.0000 H -3.4867 2.4829 0.0000

C -6.9972 0.8108 0.0000 C 1.4783 -0.7268 0.0000 H -5.5517 3.8863 0.0000

C -4.4857 2.0202 0.0000 C 1.7803 2.0844 0.0000 H -6.9513 -1.8706 0.0000

C -5.6271 2.7941 0.0000 C 0.5452 1.5320 0.0000 H -4.9247 -3.3019 0.0000

C -4.5734 0.6151 0.0000 C 2.9566 1.2576 0.0000 H -2.4989 -3.5272 0.0000

C -5.8407 0.0079 0.0000 C 2.8107 -0.1578 0.0000 H -2.0002 1.4438 0.0000

C -5.9476 -1.4298 0.0000 C 3.9500 -0.9581 0.0000 H -0.0729 -3.7869 0.0000

C -4.8447 -2.2087 0.0000 C 4.2261 1.8283 0.0000 H 2.2014 -2.7776 0.0000

C -3.3819 -0.2152 0.0000 C 5.3716 1.0207 0.0000 H 1.9116 3.1726 0.0000

C -3.5241 -1.6280 0.0000 C 5.2309 -0.3901 0.0000 H -0.3601 2.1587 0.0000

C -2.3916 -2.4352 0.0000 C 6.4064 -1.2051 0.0000 H 3.8370 -2.0541 0.0000

C -2.1086 0.3422 0.0000 C 7.6422 -0.6328 0.0000 H 4.3349 2.9200 0.0000

C -0.9598 -0.4617 0.0000 C 7.7832 0.7831 0.0000 H 6.2882 -2.2946 0.0000

C -1.1086 -1.8691 0.0000 C 6.6846 1.5879 0.0000 H 8.5454 -1.2517 0.0000

C 0.0593 -2.6989 0.0000 H -7.7901 2.8094 0.0000 H 8.7908 1.2117 0.0000

C 1.2988 -2.1472 0.0000 H -7.9830 0.3319 0.0000 H 6.7834 2.6793 0.0000

1030
 
Table 3.507: Table of thermodynamic data as a function of temperature for Benzo[b]naphtho[2,1­

k]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.583 492.088 492.088 ∞

100 127.660 384.498 880.552 −49.605 521.424 576.485 −301.119 

200 248.055 507.807 663.450 −31.129 505.875 637.747 −166.559 

250 318.324 570.650 638.578 −16.982 498.578 671.560 −140.312 

298.15 386.887 632.594 632.594 0.000 492.088 705.482 −123.595 

300 389.490 634.995 632.601 0.718 491.849 706.804 −123.063 

350 457.940 700.228 637.597 21.921 485.881 743.116 −110.902 

400 521.430 765.585 649.513 46.429 480.716 780.215 −101.884 

450 578.958 830.382 666.018 73.964 476.262 817.925 −94.940 

500 630.400 894.096 685.651 104.223 472.423 856.121 −89.437 

600 716.730 1016.974 730.724 171.750 466.249 933.474 −81.264 

700 785.101 1132.792 779.976 246.971 461.838 1011.724 −75.494 

800 840.029 1241.342 830.937 328.324 458.983 1090.480 −71.200 

900 884.869 1342.958 882.245 414.641 457.485 1169.503 −67.875 

1000 921.972 1438.168 933.128 505.040 457.158 1248.644 −65.221 

1100 953.000 1527.539 983.145 598.834 457.781 1327.780 −63.050 

1200 979.165 1611.615 1032.049 695.478 459.193 1406.804 −61.235 

1300 1001.386 1690.891 1079.710 794.536 461.191 1485.697 −59.695 

1400 1020.373 1765.815 1126.066 895.648 463.628 1564.423 −58.368 

1500 1036.689 1836.783 1171.102 998.521 466.409 1642.965 −57.212 

1600 1050.783 1904.151 1214.831 1102.912 469.391 1721.303 −56.194 

1700 1063.018 1968.230 1257.279 1208.616 472.489 1799.425 −55.288 

1800 1073.690 2029.299 1298.486 1315.463 475.620 1877.433 −54.481 

1900 1083.041 2087.606 1338.496 1423.310 478.749 1955.210 −53.751 

2000 1091.271 2143.373 1377.356 1532.034 481.813 2032.852 −53.092 

2100 1098.545 2196.796 1415.113 1641.532 484.727 2110.328 −52.490 

2200 1104.998 2248.052 1451.817 1751.716 487.490 2187.672 −51.941 

2300 1110.746 2297.300 1487.514 1862.509 490.093 2264.893 −51.436 

2400 1115.884 2344.684 1522.248 1973.845 492.461 2341.952 −50.970 

2500 1120.493 2390.331 1556.064 2085.668 494.604 2419.043 −50.542 

2600 1124.640 2434.360 1589.003 2197.928 496.482 2495.923 −50.143 

2700 1128.384 2476.876 1621.105 2310.582 498.100 2572.816 −49.773 

2800 1131.774 2517.975 1652.406 2423.593 499.430 2649.679 −49.429 

2900 1134.853 2557.745 1682.942 2536.927 500.438 2726.441 −49.107 

3000 1137.655 2596.266 1712.748 2650.554 501.172 2803.201 −48.807 

3100 1140.214 2633.612 1741.854 2764.450 501.548 2879.859 −48.524 

3200 1142.555 2669.850 1770.290 2878.590 501.610 2956.590 −48.260 

3300 1144.702 2705.041 1798.085 2992.954 501.338 3033.368 −48.013 

3400 1146.676 2739.244 1825.266 3107.524 500.702 3110.064 −47.779 

3500 1148.494 2772.510 1851.857 3222.284 499.707 3186.763 −47.559 

3600 1150.172 2804.888 1877.882 3337.219 498.376 3263.592 −47.353 

3700 1151.724 2836.423 1903.365 3452.314 496.676 3340.483 −47.158 

3800 1153.162 2867.156 1928.325 3567.560 494.576 3417.357 −46.974 

3900 1154.498 2897.128 1952.783 3682.943 492.123 3494.235 −46.799 

4000 1155.739 2926.373 1976.759 3798.456 489.298 3571.334 −46.636 

4100 1156.895 2954.926 2000.270 3914.088 486.061 3648.426 −46.481 

4200 1157.973 2982.817 2023.333 4029.832 482.444 3725.592 −46.334 

4300 1158.981 3010.077 2045.965 4145.681 478.430 3802.749 −46.193 

4400 1159.923 3036.732 2068.180 4261.626 474.031 3880.107 −46.062 

4500 1160.806 3062.809 2089.995 4377.663 469.261 3957.631 −45.938 

4600 1161.634 3088.331 2111.421 4493.786 464.064 4035.273 −45.821 

4700 1162.412 3113.322 2132.473 4609.988 458.454 4112.907 −45.709 

4800 1163.144 3137.802 2153.163 4726.267 452.485 4190.781 −45.604 

4900 1163.833 3161.793 2173.504 4842.616 446.075 4268.635 −45.503 

5000 1164.482 3185.312 2193.506 4959.032 439.326 4346.831 −45.410 

1031
 
3.508. Phenanthro[2,1-b]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 62243-32-7 

Point Group: C2v 

Length: 19.03 Å 

Width: 9.520 Å 

Breadth: 3.884 Å 

L/B Ratio: 1.999 

Cartesian coordinates:

C -7.3632 1.5228 0.0000 C 1.2190 -0.5522 0.0000 H -6.1539 -1.6749 0.0000

C -7.3577 0.1132 0.0000 C 1.2171 -1.9700 0.0000 H -6.1748 3.3130 0.0000

C -6.1709 -0.5744 0.0000 C 2.4684 -2.6757 0.0000 H -1.5652 2.1112 0.0000

C -6.1799 2.2171 0.0000 C 3.6426 -2.0018 0.0000 H -3.7341 3.3350 0.0000

C -4.9439 1.5249 0.0000 C 2.4838 0.1518 0.0000 H -4.5969 -2.5512 0.0000

C -4.9338 0.1171 0.0000 C 3.6775 -0.5665 0.0000 H -2.4332 -3.7803 0.0000

C -2.5240 1.5700 0.0000 C 3.6996 2.2528 0.0000 H 0.0068 -3.7602 0.0000

C -3.7077 2.2394 0.0000 C 2.5184 1.5791 0.0000 H -0.0023 1.2351 0.0000

C -2.4843 0.1429 0.0000 C 4.9384 1.5427 0.0000 H 2.4468 -3.7715 0.0000

C -3.6755 -0.5797 0.0000 C 4.9334 0.1349 0.0000 H 4.6060 -2.5347 0.0000

C -3.6354 -2.0150 0.0000 C 6.1729 -0.5521 0.0000 H 3.7221 3.3485 0.0000

C -2.4588 -2.6846 0.0000 C 7.3573 0.1397 0.0000 H 1.5576 2.1169 0.0000

C -1.2170 -0.5566 0.0000 C 7.3577 1.5493 0.0000 H 6.1599 -1.6527 0.0000

C -1.2101 -1.9744 0.0000 C 6.1720 2.2394 0.0000 H 8.3119 -0.3966 0.0000

C 0.0048 -2.6630 0.0000 H -8.3198 2.0553 0.0000 H 8.3125 2.0852 0.0000

C -0.0003 0.1283 0.0000 H -8.3103 -0.4265 0.0000 H 6.1630 3.3353 0.0000

1032
 
Table 3.508: Table of thermodynamic data as a function of temperature for Phenanthro[2,1­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.132 485.715 485.715 ∞

100 126.618 371.332 864.701 −49.337 515.321 571.698 −298.618 

200 246.745 493.854 648.730 −30.975 499.656 634.319 −165.664 

250 316.757 556.378 623.979 −16.900 492.287 668.838 −139.743 

298.15 385.060 618.024 618.024 0.000 485.715 703.453 −123.240 

300 387.654 620.414 618.031 0.715 485.473 704.803 −122.715 

350 455.902 685.347 623.003 21.820 479.408 741.851 −110.713 

400 519.281 750.424 634.866 46.223 474.138 779.702 −101.816 

450 576.779 814.965 651.299 73.650 469.575 818.176 −94.969 

500 628.248 878.451 670.850 103.800 465.628 857.149 −89.544 

600 714.727 1000.948 715.750 171.119 459.245 936.086 −81.492 

700 783.290 1116.471 764.830 246.149 454.643 1015.954 −75.810 

800 838.406 1224.792 815.629 327.330 451.618 1096.354 −71.583 

900 883.418 1326.227 866.789 413.495 449.966 1177.042 −68.312 

1000 920.671 1421.292 917.536 503.756 449.501 1257.863 −65.703 

1100 951.830 1510.546 967.431 597.426 450.000 1338.693 −63.568 

1200 978.111 1594.525 1016.225 693.960 451.302 1419.421 −61.784 

1300 1000.433 1673.720 1063.785 792.917 453.200 1500.027 −60.271 

1400 1019.509 1748.577 1110.050 893.938 455.546 1580.474 −58.967 

1500 1035.903 1819.489 1155.003 996.729 458.244 1660.742 −57.831 

1600 1050.066 1886.807 1198.655 1101.044 461.151 1740.813 −56.831 

1700 1062.362 1950.845 1241.033 1206.680 464.180 1820.670 −55.941 

1800 1073.089 2011.878 1282.176 1313.465 467.249 1900.419 −55.148 

1900 1082.489 2070.154 1322.126 1421.254 470.320 1979.939 −54.431 

2000 1090.762 2125.894 1360.931 1529.925 473.331 2059.328 −53.783 

2100 1098.074 2179.293 1398.638 1639.374 476.196 2138.553 −53.192 

2200 1104.562 2230.528 1435.295 1749.512 478.913 2217.649 −52.653 

2300 1110.341 2279.757 1470.948 1860.263 481.475 2296.623 −52.157 

2400 1115.507 2327.124 1505.641 1971.560 483.803 2375.437 −51.699 

2500 1120.141 2372.757 1539.419 2083.346 485.910 2454.284 −51.278 

2600 1124.312 2416.773 1572.322 2195.573 487.754 2532.923 −50.886 

2700 1128.077 2459.276 1604.389 2308.195 489.341 2611.575 −50.523 

2800 1131.486 2500.364 1635.659 2421.176 490.641 2690.199 −50.185 

2900 1134.582 2540.125 1666.165 2534.482 491.620 2768.722 −49.869 

3000 1137.401 2578.637 1695.942 2648.083 492.329 2847.245 −49.574 

3100 1139.974 2615.975 1725.022 2761.954 492.679 2925.666 −49.296 

3200 1142.328 2652.205 1753.433 2876.071 492.718 3004.161 −49.037 

3300 1144.487 2687.390 1781.204 2990.413 492.425 3082.704 −48.794 

3400 1146.473 2721.586 1808.362 3104.963 491.768 3161.165 −48.564 

3500 1148.301 2754.846 1834.931 3219.702 490.753 3239.631 −48.348 

3600 1149.989 2787.219 1860.936 3334.618 489.403 3318.226 −48.145 

3700 1151.551 2818.749 1886.399 3449.696 487.686 3396.884 −47.954 

3800 1152.997 2849.478 1911.340 3564.924 485.569 3475.525 −47.773 

3900 1154.340 2879.446 1935.781 3680.292 483.100 3554.172 −47.602 

4000 1155.589 2908.687 1959.740 3795.789 480.259 3633.039 −47.442 

4100 1156.752 2937.236 1983.234 3911.407 477.007 3711.900 −47.289 

4200 1157.837 2965.124 2006.282 4027.137 473.377 3790.835 −47.145 

4300 1158.850 2992.380 2028.899 4142.972 469.349 3869.762 −47.007 

4400 1159.798 3019.033 2051.100 4258.905 464.937 3948.889 −46.878 

4500 1160.686 3045.107 2072.900 4374.930 460.155 4028.184 −46.757 

4600 1161.519 3070.627 2094.313 4491.040 454.946 4107.596 −46.642 

4700 1162.302 3095.615 2115.353 4607.232 449.325 4187.000 −46.532 

4800 1163.038 3120.093 2136.031 4723.499 443.346 4266.646 −46.430 

4900 1163.731 3144.081 2156.359 4839.838 436.924 4346.270 −46.331 

5000 1164.384 3167.599 2176.350 4956.244 430.165 4426.238 −46.240 

1033
 
3.509. Phenanthro[3,4-a]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-89-2 

Point Group: C1 

Length: 19.21 Å 

Width: 9.372 Å 

Breadth: 5.049 Å 

L/B Ratio: 2.050 

Cartesian coordinates:

C 7.7646 -0.9238 -0.3936 C -0.8197 -0.7345 0.1163 H 6.9611 2.3524 0.1985

C 7.9269 0.4781 -0.1702 C -1.9395 0.1036 0.1982 H 6.3929 -2.5560 -0.5837

C 6.8468 1.2762 0.0264 C -2.2418 -2.6830 0.0820 H 4.5243 2.6054 0.3852

C 6.5275 -1.4818 -0.4131 C -0.9914 -2.1367 0.0272 H 3.9566 -2.3043 -0.3985

C 5.3568 -0.6736 -0.2095 C -3.3852 -1.8481 0.1185 H 2.0868 2.8511 0.5782

C 5.5190 0.7267 0.0137 C -3.2563 -0.4485 0.0599 H 1.5233 -2.0558 -0.2130

C 4.4031 1.5287 0.2133 C -5.8005 -1.7209 0.2443 H -0.3311 3.0800 0.8604

C 4.0839 -1.2283 -0.2267 C -4.6733 -2.4682 0.2377 H -2.5836 2.1339 0.7112

C 2.9491 -0.4217 -0.0255 C -5.7244 -0.3085 0.0120 H -2.3751 -3.7712 0.0839

C 3.1111 0.9730 0.1976 C -4.4720 0.3232 -0.1404 H -0.0989 -2.7758 -0.0531

C 1.9601 1.7757 0.4017 C -4.4786 1.6719 -0.5657 H -6.7863 -2.1788 0.3846

C 1.6432 -0.9739 -0.0424 C -5.6517 2.3716 -0.7298 H -4.7178 -3.5582 0.3462

C 0.5290 -0.1841 0.1494 C -6.8879 1.7554 -0.4813 H -3.5282 2.1764 -0.7865

C 0.7000 1.2183 0.3801 C -6.9220 0.4280 -0.1271 H -5.6272 3.4152 -1.0609

C -0.4745 2.0237 0.6036 H 8.6595 -1.5353 -0.5482 H -7.8136 2.3294 -0.5891

C -1.7118 1.4957 0.5111 H 8.9405 0.8919 -0.1615 H -7.8802 -0.0781 0.0381

1034
 
Table 3.509: Table of thermodynamic data as a function of temperature for Phenanthro[3,4­

a]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.835 532.742 532.742 ∞

100 124.511 372.493 864.956 −49.246 562.437 618.698 −323.168 

200 246.386 494.131 649.141 −31.002 546.656 681.263 −177.924 

250 317.064 556.649 624.361 −16.928 539.286 715.769 −149.549 

298.15 385.880 618.394 618.394 0.000 532.742 750.369 −131.459 

300 388.491 620.789 618.402 0.716 532.501 751.718 −130.883 

350 457.115 685.882 623.386 21.874 526.487 788.743 −117.711 

400 520.730 751.137 635.278 46.344 521.284 826.563 −107.936 

450 578.356 815.858 651.755 73.846 516.798 864.997 −100.404 

500 629.877 879.513 671.359 104.077 512.931 903.921 −94.430 

600 716.329 1002.307 716.376 171.559 506.711 982.737 −85.553 

700 784.788 1118.070 765.579 246.744 502.265 1062.456 −79.280 

800 839.782 1226.582 816.496 328.069 499.382 1142.686 −74.608 

900 884.672 1328.172 867.767 414.365 497.862 1223.187 −70.990 

1000 921.813 1423.364 918.618 504.746 497.517 1303.807 −68.103 

1100 952.869 1512.722 968.608 598.525 498.125 1384.425 −65.739 

1200 979.057 1596.786 1017.489 695.157 499.526 1464.930 −63.765 

1300 1001.295 1676.055 1065.128 794.205 501.514 1545.307 −62.090 

1400 1020.297 1750.972 1111.466 895.309 503.942 1625.517 −60.648 

1500 1036.623 1821.936 1156.486 998.175 506.717 1705.544 −59.391 

1600 1050.726 1889.299 1200.200 1102.559 509.692 1785.367 −58.285 

1700 1062.968 1953.375 1242.635 1208.258 512.785 1864.973 −57.302 

1800 1073.647 2014.442 1283.830 1315.101 515.912 1944.468 −56.426 

1900 1083.003 2072.747 1323.829 1422.944 519.036 2023.730 −55.635 

2000 1091.237 2128.512 1362.680 1531.664 522.097 2102.858 −54.920 

2100 1098.514 2181.933 1400.429 1641.159 525.008 2181.820 −54.269 

2200 1104.971 2233.188 1437.124 1751.340 527.767 2260.651 −53.674 

2300 1110.721 2282.435 1472.813 1862.130 530.369 2339.358 −53.127 

2400 1115.862 2329.817 1507.541 1973.464 532.733 2417.903 −52.623 

2500 1120.472 2375.464 1541.351 2085.285 534.874 2496.481 −52.160 

2600 1124.621 2419.492 1574.284 2197.543 536.750 2574.848 −51.728 

2700 1128.367 2462.007 1606.379 2310.195 538.367 2653.228 −51.329 

2800 1131.758 2503.106 1637.676 2423.204 539.695 2731.578 −50.957 

2900 1134.838 2542.875 1668.207 2536.537 540.701 2809.826 −50.609 

3000 1137.642 2581.396 1698.008 2650.163 541.434 2888.074 −50.285 

3100 1140.201 2618.741 1727.110 2764.057 541.809 2966.218 −49.979 

3200 1142.543 2654.979 1755.543 2878.196 541.869 3044.437 −49.694 

3300 1144.691 2690.170 1783.334 2992.559 541.597 3122.701 −49.427 

3400 1146.665 2724.372 1810.511 3107.128 540.960 3200.885 −49.175 

3500 1148.484 2757.638 1837.099 3221.887 539.963 3279.071 −48.936 

3600 1150.163 2790.015 1863.121 3336.820 538.632 3357.387 −48.713 

3700 1151.716 2821.550 1888.600 3451.915 536.931 3435.766 −48.503 

3800 1153.154 2852.284 1913.557 3567.160 534.830 3514.126 −48.304 

3900 1154.490 2882.255 1938.013 3682.543 532.376 3592.492 −48.115 

4000 1155.732 2911.500 1961.986 3798.054 529.550 3671.078 −47.938 

4100 1156.888 2940.052 1985.495 3913.686 526.313 3749.658 −47.770 

4200 1157.967 2967.944 2008.556 4029.429 522.695 3828.311 −47.611 

4300 1158.974 2995.203 2031.185 4145.277 518.681 3906.956 −47.459 

4400 1159.917 3021.858 2053.399 4261.222 514.281 3985.801 −47.316 

4500 1160.800 3047.935 2075.211 4377.258 509.510 4064.812 −47.182 

4600 1161.629 3073.457 2096.635 4493.380 504.312 4143.942 −47.055 

4700 1162.407 3098.448 2117.686 4609.583 498.702 4223.063 −46.933 

4800 1163.139 3122.928 2138.374 4725.860 492.733 4302.425 −46.819 

4900 1163.828 3146.918 2158.713 4842.209 486.322 4381.765 −46.709 

5000 1164.477 3170.438 2178.713 4958.624 479.572 4461.449 −46.607 

1035
 
3.510. Benzo[o]hexaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-76-7 

Point Group: Cs 

Length: 20.07 Å 

Width: 9.855 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.037 

Cartesian coordinates:

C 7.2308 -0.9214 0.0000 C -1.4687 0.5233 0.0000 H 7.4582 2.4695 0.0000

C 7.8047 0.3345 0.0000 C -0.9045 1.8386 0.0000 H 4.9725 2.2428 0.0000

C 6.9957 1.4771 0.0000 C -1.7859 2.9886 0.0000 H 3.4294 -3.5180 0.0000

C 5.6209 1.3531 0.0000 C -3.1237 2.8466 0.0000 H 5.8940 -3.2443 0.0000

C 5.8314 -1.0621 0.0000 C -2.9208 0.3724 0.0000 H 3.1711 2.0482 0.0000

C 5.0170 0.0829 0.0000 C -3.7434 1.5370 0.0000 H 1.1994 -2.5479 0.0000

C 3.8876 -2.5221 0.0000 C -5.1200 1.4131 0.0000 H 0.8999 3.0110 0.0000

C 5.2280 -2.3736 0.0000 C -3.5113 -0.8775 0.0000 H -1.0704 -1.5857 0.0000

C 3.0076 -1.3757 0.0000 C -4.9156 -1.0170 0.0000 H -1.3234 3.9826 0.0000

C 3.5697 -0.0634 0.0000 C -5.7278 0.1390 0.0000 H -3.7848 3.7212 0.0000

C 2.7322 1.0373 0.0000 C -7.1454 -0.0074 0.0000 H -5.7556 2.3075 0.0000

C 1.6342 -1.5407 0.0000 C -7.7097 -1.2510 0.0000 H -2.8738 -1.7764 0.0000

C 0.7745 -0.4211 0.0000 C -6.8943 -2.4112 0.0000 H -7.7682 0.8943 0.0000

C 1.3297 0.8823 0.0000 C -5.5330 -2.3013 0.0000 H -8.7983 -1.3693 0.0000

C 0.4632 2.0046 0.0000 H 7.8612 -1.8179 0.0000 H -7.3742 -3.3954 0.0000

C -0.6347 -0.5734 0.0000 H 8.8943 0.4421 0.0000 H -4.8955 -3.1925 0.0000

1036
 
Table 3.510: Table of thermodynamic data as a function of temperature for Benzo[o]hexaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.267 496.901 496.901 ∞

100 126.375 382.531 876.435 −49.390 526.453 581.710 −303.848 

200 247.066 505.077 660.186 −31.022 510.795 643.214 −167.987 

250 317.243 567.691 635.397 −16.926 503.447 677.169 −141.484 

298.15 385.658 629.432 629.432 0.000 496.901 711.238 −124.603 

300 388.255 631.826 629.440 0.716 496.660 712.566 −124.066 

350 456.564 696.858 634.420 21.853 490.627 749.041 −111.786 

400 519.961 762.024 646.300 46.290 485.390 786.314 −102.680 

450 577.454 826.646 662.756 73.750 480.862 824.206 −95.669 

500 628.908 890.202 682.333 103.934 476.947 862.593 −90.113 

600 715.360 1012.817 727.287 171.318 470.630 940.350 −81.863 

700 783.913 1128.437 776.422 246.410 466.090 1019.026 −76.039 

800 839.029 1236.840 827.273 327.654 463.127 1098.224 −71.705 

900 884.040 1338.349 878.482 413.880 461.537 1177.704 −68.351 

1000 921.289 1433.479 929.276 504.204 461.135 1257.310 −65.674 

1100 952.436 1522.791 979.214 597.935 461.695 1336.918 −63.484 

1200 978.698 1606.822 1028.048 694.528 463.056 1416.418 −61.654 

1300 1000.997 1686.064 1075.646 793.543 465.012 1495.793 −60.100 

1400 1020.048 1760.961 1121.947 894.620 467.413 1575.003 −58.763 

1500 1036.414 1831.909 1166.934 997.463 470.164 1654.031 −57.597 

1600 1050.549 1899.260 1210.617 1101.828 473.120 1732.858 −56.571 

1700 1062.817 1963.326 1253.026 1207.511 476.197 1811.469 −55.659 

1800 1073.517 2024.385 1294.196 1314.339 479.310 1889.969 −54.844 

1900 1082.891 2082.683 1334.173 1422.170 482.422 1968.237 −54.109 

2000 1091.140 2138.443 1373.002 1530.880 485.472 2046.371 −53.445 

2100 1098.429 2191.859 1410.733 1640.366 488.374 2124.341 −52.839 

2200 1104.896 2243.111 1447.411 1750.539 491.126 2202.179 −52.285 

2300 1110.655 2292.355 1483.084 1861.322 493.720 2279.894 −51.777 

2400 1115.803 2339.734 1517.797 1972.649 496.079 2357.448 −51.307 

2500 1120.419 2385.379 1551.593 2084.464 498.214 2435.034 −50.876 

2600 1124.574 2429.405 1584.514 2196.718 500.085 2512.410 −50.474 

2700 1128.324 2471.918 1616.598 2309.366 501.697 2589.798 −50.102 

2800 1131.720 2513.015 1647.883 2422.371 503.021 2667.157 −49.755 

2900 1134.803 2552.783 1678.404 2535.699 504.024 2744.415 −49.431 

3000 1137.609 2591.303 1708.196 2649.322 504.753 2821.671 −49.129 

3100 1140.171 2628.647 1737.288 2763.213 505.124 2898.825 −48.844 

3200 1142.516 2664.884 1765.712 2877.349 505.182 2976.053 −48.578 

3300 1144.666 2700.074 1793.496 2991.710 504.907 3053.327 −48.329 

3400 1146.642 2734.276 1820.665 3106.276 504.268 3130.520 −48.094 

3500 1148.462 2767.541 1847.246 3221.033 503.269 3207.716 −47.872 

3600 1150.143 2799.918 1873.261 3335.964 501.935 3285.042 −47.664 

3700 1151.697 2831.452 1898.734 3451.057 500.232 3362.430 −47.468 

3800 1153.137 2862.185 1923.685 3566.300 498.130 3439.801 −47.282 

3900 1154.473 2892.156 1948.135 3681.681 495.674 3517.176 −47.106 

4000 1155.716 2921.400 1972.103 3797.191 492.847 3594.773 −46.942 

4100 1156.874 2949.953 1995.606 3912.822 489.608 3672.362 −46.785 

4200 1157.953 2977.843 2018.662 4028.564 485.989 3750.025 −46.637 

4300 1158.962 3005.103 2041.286 4144.410 481.973 3827.680 −46.496 

4400 1159.905 3031.758 2063.495 4260.354 477.572 3905.535 −46.364 

4500 1160.789 3057.834 2085.303 4376.389 472.800 3983.557 −46.239 

4600 1161.618 3083.356 2106.723 4492.510 467.601 4061.696 −46.121 

4700 1162.397 3108.346 2127.770 4608.711 461.990 4139.828 −46.008 

4800 1163.129 3132.827 2148.454 4724.987 456.020 4218.199 −45.902 

4900 1163.819 3156.817 2168.789 4841.335 449.607 4296.550 −45.801 

5000 1164.469 3180.335 2188.786 4957.750 442.857 4375.245 −45.707 

1037
 
3.511. Benzo[c]hexaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-92-7 

Point Group: Cs 

Length: 20.33 Å 

Width: 9.876 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.058 

Cartesian coordinates:

C 7.4509 -2.0163 0.0000 C -0.7949 0.4179 0.0000 H 7.5133 1.4071 0.0000

C 7.9669 -0.6854 0.0000 C -1.6507 1.5472 0.0000 H 5.7054 -3.2562 0.0000

C 7.1265 0.3817 0.0000 C -3.0290 1.3712 0.0000 H 5.2232 2.2960 0.0000

C 6.1109 -2.2381 0.0000 C -1.3505 -0.8564 0.0000 H 3.4144 -2.3691 0.0000

C 5.1886 -1.1380 0.0000 C -2.7407 -1.0380 0.0000 H 2.9344 3.1807 0.0000

C 5.7037 0.1907 0.0000 C -3.5920 0.0870 0.0000 H 1.1163 -1.4807 0.0000

C 4.8282 1.2726 0.0000 C -4.6475 -2.5420 0.0000 H 0.6782 4.0772 0.0000

C 3.8126 -1.3470 0.0000 C -3.3069 -2.3608 0.0000 H -1.7734 3.7281 0.0000

C 2.9267 -0.2590 0.0000 C -5.5445 -1.4174 0.0000 H -3.7046 2.2421 0.0000

C 3.4404 1.0665 0.0000 C -5.0270 -0.1104 0.0000 H -0.6803 -1.7314 0.0000

C 2.5307 2.1605 0.0000 C -5.9192 0.9815 0.0000 H -5.0815 -3.5485 0.0000

C 1.5181 -0.4544 0.0000 C -7.2805 0.7735 0.0000 H -2.6212 -3.2159 0.0000

C 0.6512 0.6121 0.0000 C -7.7949 -0.5325 0.0000 H -5.4997 1.9993 0.0000

C 1.1727 1.9493 0.0000 C -6.9409 -1.6135 0.0000 H -7.9685 1.6251 0.0000

C 0.2513 3.0674 0.0000 H 8.1583 -2.8520 0.0000 H -8.8791 -0.6853 0.0000

C -1.0810 2.8781 0.0000 H 9.0527 -0.5449 0.0000 H -7.3381 -2.6349 0.0000

1038
 
Table 3.511: Table of thermodynamic data as a function of temperature for Benzo[c]hexaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.588 501.850 501.850 ∞

100 127.238 386.823 882.805 −49.598 531.194 586.022 −306.100 

200 248.107 510.001 665.688 −31.137 515.629 647.062 −168.992 

250 318.429 572.864 640.809 −16.986 508.336 680.765 −142.235 

298.15 386.946 634.824 634.824 0.000 501.850 714.579 −125.189 

300 389.546 637.225 634.831 0.718 501.612 715.898 −124.646 

350 457.907 702.460 639.827 21.922 495.644 752.098 −112.242 

400 521.308 767.807 651.743 46.426 490.475 789.086 −103.042 

450 578.770 832.586 668.246 73.953 486.013 826.685 −95.957 

500 630.170 896.278 687.875 104.201 482.164 864.771 −90.340 

600 716.482 1019.110 732.937 171.704 475.965 941.909 −81.999 

700 784.888 1134.892 782.176 246.901 471.531 1019.947 −76.108 

800 839.871 1243.417 833.123 328.236 468.658 1098.494 −71.723 

900 884.768 1345.018 884.417 414.540 467.147 1177.311 −68.328 

1000 921.920 1440.220 935.289 504.932 466.812 1256.246 −65.618 

1100 952.986 1529.589 985.296 598.722 467.432 1335.177 −63.401 

1200 979.181 1613.664 1034.192 695.367 468.844 1413.996 −61.548 

1300 1001.424 1692.942 1081.845 794.427 470.845 1492.684 −59.976 

1400 1020.426 1767.869 1128.195 895.544 473.286 1571.205 −58.621 

1500 1036.752 1838.842 1173.227 998.423 476.073 1649.541 −57.441 

1600 1050.852 1906.214 1216.951 1102.820 479.061 1727.673 −56.402 

1700 1063.090 1970.297 1259.396 1208.531 482.167 1805.588 −55.478 

1800 1073.764 2031.371 1300.601 1315.386 485.305 1883.390 −54.653 

1900 1083.116 2089.682 1340.608 1423.240 488.442 1960.959 −53.909 

2000 1091.345 2145.452 1379.466 1531.972 491.513 2038.393 −53.236 

2100 1098.617 2198.879 1417.223 1641.477 494.435 2115.661 −52.623 

2200 1105.069 2250.138 1453.926 1751.668 497.204 2192.797 −52.063 

2300 1110.814 2299.390 1489.621 1862.468 499.815 2269.808 −51.548 

2400 1115.950 2346.776 1524.355 1973.810 502.189 2346.658 −51.073 

2500 1120.556 2392.426 1558.170 2085.640 504.338 2423.540 −50.636 

2600 1124.701 2436.458 1591.109 2197.906 506.223 2500.211 −50.229 

2700 1128.442 2478.975 1623.210 2310.567 507.847 2576.894 −49.852 

2800 1131.830 2520.077 1654.511 2423.583 509.182 2653.547 −49.502 

2900 1134.906 2559.848 1685.048 2536.922 510.196 2730.098 −49.173 

3000 1137.706 2598.371 1714.853 2650.555 510.935 2806.648 −48.867 

3100 1140.262 2635.719 1743.959 2764.455 511.316 2883.095 −48.579 

3200 1142.601 2671.958 1772.396 2878.600 511.383 2959.616 −48.310 

3300 1144.746 2707.151 1800.191 2992.969 511.116 3036.182 −48.058 

3400 1146.718 2741.355 1827.372 3107.544 510.484 3112.667 −47.819 

3500 1148.535 2774.622 1853.963 3222.308 509.493 3189.156 −47.595 

3600 1150.211 2807.001 1879.988 3337.246 508.167 3265.773 −47.384 

3700 1151.762 2838.537 1905.471 3452.346 506.470 3342.453 −47.186 

3800 1153.199 2869.272 1930.431 3567.595 504.374 3419.115 −46.998 

3900 1154.532 2899.244 1954.890 3682.982 501.924 3495.781 −46.820 

4000 1155.772 2928.490 1978.866 3798.498 499.102 3572.669 −46.653 

4100 1156.927 2957.044 2002.377 3914.134 495.869 3649.549 −46.495 

4200 1158.004 2984.936 2025.441 4029.881 492.255 3726.503 −46.345 

4300 1159.010 3012.196 2048.073 4145.732 488.244 3803.449 −46.202 

4400 1159.951 3038.852 2070.289 4261.681 483.848 3880.594 −46.068 

4500 1160.833 3064.930 2092.103 4377.720 479.081 3957.906 −45.941 

4600 1161.661 3090.453 2113.530 4493.845 473.886 4035.336 −45.822 

4700 1162.437 3115.444 2134.582 4610.051 468.279 4112.758 −45.707 

4800 1163.168 3139.925 2155.273 4726.331 462.313 4190.420 −45.600 

4900 1163.856 3163.916 2175.613 4842.683 455.904 4268.061 −45.497 

5000 1164.505 3187.435 2195.615 4959.101 449.158 4346.045 −45.402 

1039
 
3.512. Naphtho[2,3-b]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-75-6 

Point Group: Cs 

Length: 20.31 Å 

Width: 9.484 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.142 

Cartesian coordinates:

C 7.6276 -1.8337 0.0000 C -0.7579 0.0670 0.0000 H 7.4699 1.5874 0.0000

C 8.0569 -0.4710 0.0000 C -1.6813 1.1147 0.0000 H 5.9669 -3.1840 0.0000

C 7.1503 0.5392 0.0000 C -2.5613 -1.5488 0.0000 H 5.1270 2.3262 0.0000

C 6.3057 -2.1418 0.0000 C -1.2222 -1.2714 0.0000 H 3.6237 -2.4467 0.0000

C 5.3124 -1.1035 0.0000 C -3.5178 -0.5036 0.0000 H 2.7842 3.0600 0.0000

C 5.7411 0.2576 0.0000 C -3.0808 0.8294 0.0000 H 1.2777 -1.7105 0.0000

C 4.8001 1.2791 0.0000 C -4.0549 1.8836 0.0000 H 0.4647 3.8024 0.0000

C 3.9558 -1.4012 0.0000 C -5.3833 1.6160 0.0000 H -1.9582 3.2794 0.0000

C 2.9976 -0.3716 0.0000 C -4.9328 -0.7958 0.0000 H -2.9242 -2.5882 0.0000

C 3.4249 0.9845 0.0000 C -5.8574 0.2632 0.0000 H -0.4781 -2.0828 0.0000

C 2.4502 2.0149 0.0000 C -7.2424 -0.0163 0.0000 H -3.6885 2.9214 0.0000

C 1.6092 -0.6595 0.0000 C -7.6875 -1.3174 0.0000 H -6.1213 2.4264 0.0000

C 0.6700 0.3496 0.0000 C -6.7659 -2.3794 0.0000 H -7.9547 0.8165 0.0000

C 1.1052 1.7149 0.0000 C -5.4150 -2.1243 0.0000 H -8.7603 -1.5358 0.0000

C 0.1131 2.7641 0.0000 H 8.3881 -2.6213 0.0000 H -7.1331 -3.4108 0.0000

C -1.2044 2.4774 0.0000 H 9.1315 -0.2614 0.0000 H -4.6835 -2.9467 0.0000

1040
 
Table 3.512: Table of thermodynamic data as a function of temperature for Naphtho[2,3-b]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.761 507.901 507.901 ∞

100 127.987 385.073 882.599 −49.753 537.091 592.094 −309.272 

200 248.828 508.724 664.843 −31.224 521.593 653.282 −170.616 

250 319.315 571.765 639.896 −17.033 514.341 687.044 −143.547 

298.15 387.986 633.894 633.894 0.000 507.901 720.907 −126.297 

300 390.592 636.302 633.901 0.720 507.664 722.227 −125.748 

350 459.065 701.707 638.910 21.979 501.752 758.469 −113.193 

400 522.524 767.213 650.857 46.542 496.643 795.491 −103.878 

450 579.993 832.136 667.400 74.131 492.242 833.116 −96.704 

500 631.362 895.955 687.076 104.440 488.453 871.222 −91.014 

600 717.543 1018.995 732.236 172.056 482.368 948.381 −82.562 

700 785.781 1134.928 781.570 247.351 478.031 1026.422 −76.591 

800 840.599 1243.561 832.604 328.766 475.239 1104.960 −72.145 

900 885.350 1345.239 883.977 415.136 473.794 1183.758 −68.702 

1000 922.381 1440.496 934.917 505.579 473.511 1262.668 −65.954 

1100 953.350 1529.904 984.985 599.411 474.171 1341.570 −63.705 

1200 979.469 1614.007 1033.934 696.088 475.616 1420.355 −61.825 

1300 1001.651 1693.306 1081.634 795.174 477.643 1499.008 −60.230 

1400 1020.606 1768.248 1128.026 896.311 480.104 1577.492 −58.856 

1500 1036.895 1839.232 1173.095 999.206 482.907 1655.790 −57.659 

1600 1050.966 1906.612 1216.852 1103.616 485.908 1733.883 −56.604 

1700 1063.182 1970.702 1259.327 1209.337 489.024 1811.757 −55.667 

1800 1073.837 2031.780 1300.557 1316.200 492.171 1889.518 −54.831 

1900 1083.175 2090.095 1340.589 1424.061 495.313 1967.046 −54.077 

2000 1091.393 2145.868 1379.469 1532.798 498.390 2044.439 −53.394 

2100 1098.655 2199.296 1417.245 1642.308 501.316 2121.665 −52.772 

2200 1105.100 2250.557 1453.966 1752.502 504.089 2198.759 −52.204 

2300 1110.839 2299.810 1489.678 1863.304 506.702 2275.729 −51.682 

2400 1115.970 2347.197 1524.427 1974.649 509.079 2352.537 −51.201 

2500 1120.572 2392.849 1558.256 2086.481 511.230 2429.376 −50.758 

2600 1124.714 2436.880 1591.208 2198.748 513.116 2506.005 −50.345 

2700 1128.453 2479.399 1623.321 2311.410 514.741 2582.645 −49.963 

2800 1131.838 2520.500 1654.633 2424.427 516.078 2659.256 −49.608 

2900 1134.912 2560.272 1685.180 2537.767 517.092 2735.765 −49.275 

3000 1137.711 2598.795 1714.995 2651.401 517.832 2812.273 −48.965 

3100 1140.266 2636.143 1744.110 2765.301 518.213 2888.677 −48.673 

3200 1142.604 2672.382 1772.555 2879.447 518.280 2965.155 −48.400 

3300 1144.748 2707.576 1800.359 2993.816 518.013 3041.680 −48.145 

3400 1146.719 2741.779 1827.547 3108.390 517.382 3118.122 −47.903 

3500 1148.535 2775.046 1854.145 3223.154 516.391 3194.568 −47.675 

3600 1150.211 2807.425 1880.178 3338.093 515.064 3271.143 −47.462 

3700 1151.761 2838.962 1905.666 3453.192 513.368 3347.780 −47.261 

3800 1153.198 2869.696 1930.633 3568.441 511.272 3424.400 −47.071 

3900 1154.531 2899.669 1955.097 3683.829 508.822 3501.024 −46.890 

4000 1155.771 2928.915 1979.079 3799.344 506.000 3577.869 −46.721 

4100 1156.925 2957.468 2002.595 3914.980 502.766 3654.707 −46.561 

4200 1158.002 2985.360 2025.663 4030.727 499.152 3731.619 −46.409 

4300 1159.008 3012.620 2048.300 4146.578 495.141 3808.522 −46.263 

4400 1159.950 3039.276 2070.520 4262.526 490.745 3885.625 −46.127 

4500 1160.831 3065.354 2092.339 4378.566 485.977 3962.894 −45.999 

4600 1161.658 3090.877 2113.770 4494.691 480.782 4040.282 −45.878 

4700 1162.435 3115.868 2134.826 4610.896 475.175 4117.661 −45.762 

4800 1163.166 3140.349 2155.521 4727.176 469.209 4195.281 −45.653 

4900 1163.854 3164.340 2175.865 4843.528 462.800 4272.880 −45.549 

5000 1164.502 3187.859 2195.870 4959.946 456.053 4350.822 −45.452 

1041
 
3.513. Dibenzo[b,n]picene
 

Other names: Benzo[b]naphtho[2,3-j]chrysene 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 213-44-5 

Point Group: C2v 

Length: 20.18 Å 

Width: 9.163 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.202 

Cartesian coordinates:

C 7.1046 -2.3006 0.0000 C -1.4088 0.0590 0.0000 H 7.6324 1.0792 0.0000

C 7.7963 -1.0589 0.0000 C -0.7142 1.2745 0.0000 H 5.2005 -3.2867 0.0000

C 7.1074 0.1173 0.0000 C -1.4580 2.5093 0.0000 H 5.4816 2.2743 0.0000

C 5.7419 -2.3339 0.0000 C -2.8081 2.5198 0.0000 H 3.0455 -2.0908 0.0000

C 4.9895 -1.1194 0.0000 C -2.8615 0.0507 0.0000 H 3.3590 3.4698 0.0000

C 5.6787 0.1177 0.0000 C -3.5602 1.2905 0.0000 H 0.8797 3.4507 0.0000

C 4.9465 1.3166 0.0000 C -4.9487 1.3083 0.0000 H -1.2468 -2.1017 0.0000

C 3.5851 -1.1300 0.0000 C -3.5832 -1.1360 0.0000 H 1.2503 -2.0996 0.0000

C 2.8614 0.0554 0.0000 C -4.9876 -1.1277 0.0000 H -0.8854 3.4492 0.0000

C 3.5580 1.2964 0.0000 C -5.6789 0.1082 0.0000 H -3.3647 3.4642 0.0000

C 2.8039 2.5245 0.0000 C -7.1076 0.1054 0.0000 H -5.4854 2.2652 0.0000

C 1.4538 2.5117 0.0000 C -7.7946 -1.0720 0.0000 H -3.0420 -2.0958 0.0000

C 1.4087 0.0613 0.0000 C -7.1008 -2.3125 0.0000 H -7.6342 1.0664 0.0000

C 0.7121 1.2757 0.0000 C -5.7380 -2.3435 0.0000 H -8.8895 -1.0800 0.0000

C -0.6837 -1.1557 0.0000 H 7.6862 -3.2283 0.0000 H -7.6808 -3.2412 0.0000

C 0.6856 -1.1546 0.0000 H 8.8912 -1.0652 0.0000 H -5.1950 -3.2953 0.0000

1042
 
Table 3.513: Table of thermodynamic data as a function of temperature for Dibenzo[b,n]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.254 499.010 499.010 ∞

100 126.562 370.755 865.519 −49.476 528.475 584.910 −305.519 

200 247.444 493.491 648.889 −31.080 512.846 647.582 −169.127 

250 317.831 556.211 624.053 −16.960 505.521 682.114 −142.517 

298.15 386.479 618.076 618.076 0.000 499.010 716.732 −125.566 

300 389.085 620.475 618.083 0.717 498.770 718.081 −125.026 

350 457.599 685.650 623.074 21.902 492.783 755.121 −112.693 

400 521.136 750.965 634.981 46.394 487.602 792.950 −103.547 

450 578.702 815.730 651.474 73.915 483.135 831.392 −96.503 

500 630.174 879.418 671.094 104.162 479.284 870.321 −90.920 

600 716.553 1002.259 716.144 171.669 473.090 949.144 −82.629 

700 784.962 1118.053 765.375 246.874 468.663 1028.867 −76.773 

800 839.922 1226.587 816.318 328.215 465.797 1109.097 −72.415 

900 884.787 1328.191 867.610 414.523 464.289 1189.597 −69.041 

1000 921.909 1423.394 918.479 504.915 463.955 1270.214 −66.348 

1100 952.952 1512.760 968.485 598.703 464.572 1350.828 −64.144 

1200 979.128 1596.832 1017.379 695.343 465.980 1431.330 −62.303 

1300 1001.358 1676.105 1065.031 794.397 467.975 1511.702 −60.740 

1400 1020.352 1751.027 1111.379 895.507 470.409 1591.907 −59.394 

1500 1036.673 1821.995 1156.409 998.379 473.189 1671.927 −58.220 

1600 1050.770 1889.361 1200.131 1102.768 476.169 1751.744 −57.187 

1700 1063.009 1953.439 1242.574 1208.471 479.266 1831.345 −56.269 

1800 1073.683 2014.508 1283.776 1315.318 482.396 1910.832 −55.450 

1900 1083.037 2072.815 1323.782 1423.164 485.524 1990.088 −54.710 

2000 1091.268 2128.582 1362.638 1531.887 488.588 2069.209 −54.041 

2100 1098.542 2182.004 1400.392 1641.385 491.502 2148.164 −53.432 

2200 1104.997 2233.261 1437.093 1751.569 494.264 2226.987 −52.874 

2300 1110.745 2282.509 1472.787 1862.361 496.868 2305.687 −52.363 

2400 1115.884 2329.892 1507.518 1973.697 499.235 2384.225 −51.890 

2500 1120.493 2375.540 1541.332 2085.520 501.378 2462.795 −51.456 

2600 1124.641 2419.569 1574.269 2197.781 503.256 2541.155 −51.051 

2700 1128.385 2462.085 1606.368 2310.435 504.875 2619.527 −50.677 

2800 1131.775 2503.184 1637.667 2423.446 506.205 2697.869 −50.328 

2900 1134.854 2542.954 1668.202 2536.780 507.212 2776.110 −50.002 

3000 1137.656 2581.475 1698.006 2650.407 507.947 2854.350 −49.698 

3100 1140.215 2618.821 1727.110 2764.303 508.323 2932.486 −49.411 

3200 1142.556 2655.059 1755.545 2878.443 508.385 3010.697 −49.144 

3300 1144.703 2690.250 1783.339 2992.808 508.113 3088.953 −48.893 

3400 1146.677 2724.453 1810.518 3107.378 507.478 3167.128 −48.656 

3500 1148.495 2757.719 1837.108 3222.138 506.483 3245.307 −48.433 

3600 1150.173 2790.097 1863.132 3337.072 505.152 3323.615 −48.223 

3700 1151.726 2821.632 1888.613 3452.168 503.452 3401.985 −48.026 

3800 1153.164 2852.365 1913.572 3567.414 501.352 3480.338 −47.840 

3900 1154.499 2882.337 1938.030 3682.798 498.899 3558.695 −47.662 

4000 1155.740 2911.582 1962.005 3798.310 496.074 3637.273 −47.497 

4100 1156.896 2940.135 1985.515 3913.943 492.838 3715.844 −47.339 

4200 1157.975 2968.026 2008.577 4029.687 489.221 3794.489 −47.190 

4300 1158.982 2995.286 2031.208 4145.535 485.207 3873.126 −47.048 

4400 1159.924 3021.941 2053.423 4261.481 480.808 3951.962 −46.915 

4500 1160.807 3048.018 2075.236 4377.518 476.038 4030.966 −46.789 

4600 1161.635 3073.540 2096.662 4493.641 470.841 4110.087 −46.671 

4700 1162.413 3098.531 2117.713 4609.844 465.231 4189.200 −46.557 

4800 1163.145 3123.012 2138.403 4726.122 459.263 4268.553 −46.450 

4900 1163.834 3147.002 2158.743 4842.471 452.852 4347.886 −46.348 

5000 1164.483 3170.521 2178.744 4958.887 446.103 4427.561 −46.253 

1043
 
3.514. Dibenzo[a,l]pentacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 227-09-8 

Point Group: C2h 

Length: 20.03 Å 

Width: 9.136 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.193 

Cartesian coordinates:

C 7.4813 -0.2016 0.0000 C -1.3358 -0.4439 0.0000 H 7.0597 3.1710 0.0000

C 7.8064 1.1422 0.0000 C -1.0393 0.9500 0.0000 H 4.6632 2.4746 0.0000

C 6.7960 2.1085 0.0000 C -2.1143 1.8849 0.0000 H 4.2519 -3.4797 0.0000

C 5.4685 1.7239 0.0000 C -2.6976 -0.8601 0.0000 H 6.6157 -2.7359 0.0000

C 6.1360 -0.6052 0.0000 C -3.7220 0.0545 0.0000 H 2.9314 1.9372 0.0000

C 5.1183 0.3636 0.0000 C -3.4202 1.4598 0.0000 H 1.8785 -2.9564 0.0000

C 4.5092 -2.4140 0.0000 C -4.5093 2.4140 0.0000 H 0.5215 2.4474 0.0000

C 5.7940 -2.0103 0.0000 C -5.7941 2.0102 0.0000 H -0.5213 -2.4473 0.0000

C 3.4202 -1.4597 0.0000 C -5.1183 -0.3636 0.0000 H -1.8784 2.9564 0.0000

C 3.7220 -0.0544 0.0000 C -6.1361 0.6051 0.0000 H -2.9314 -1.9372 0.0000

C 2.6975 0.8601 0.0000 C -7.4813 0.2015 0.0000 H -4.2520 3.4797 0.0000

C 2.1142 -1.8848 0.0000 C -7.8064 -1.1423 0.0000 H -6.6158 2.7358 0.0000

C 1.0393 -0.9499 0.0000 C -6.7959 -2.1085 0.0000 H -8.2716 0.9608 0.0000

C 1.3358 0.4439 0.0000 C -5.4683 -1.7239 0.0000 H -8.8559 -1.4542 0.0000

C 0.2926 1.3745 0.0000 H 8.2715 -0.9610 0.0000 H -7.0594 -3.1712 0.0000

C -0.2927 -1.3744 0.0000 H 8.8560 1.4540 0.0000 H -4.6630 -2.4745 0.0000

1044
 
Table 3.514: Table of thermodynamic data as a function of temperature for Dibenzo[a,l]pentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.870 513.067 513.067 ∞

100 125.101 369.998 861.720 −49.172 542.837 599.347 −313.060 

200 245.956 491.692 646.320 −30.926 527.057 662.153 −172.933 

250 316.268 554.073 621.602 −16.882 519.657 696.783 −145.582 

298.15 384.795 615.653 615.653 0.000 513.067 731.512 −128.155 

300 387.397 618.041 615.660 0.714 512.824 732.865 −127.601 

350 455.804 682.948 620.630 21.811 506.750 770.033 −114.919 

400 519.287 748.018 632.489 46.212 501.478 808.004 −105.512 

450 576.855 812.565 648.919 73.641 496.918 846.599 −98.269 

500 628.376 876.061 668.469 103.796 492.975 885.691 −92.526 

600 714.935 998.589 713.369 171.132 486.610 964.866 −83.997 

700 783.566 1114.150 762.455 246.186 482.032 1044.968 −77.975 

800 838.741 1222.511 813.264 327.398 479.037 1125.598 −73.492 

900 883.798 1323.989 864.435 413.598 477.421 1206.512 −70.023 

1000 921.081 1419.096 915.196 503.899 476.996 1287.555 −67.254 

1100 952.256 1508.389 965.106 597.612 477.537 1368.602 −64.988 

1200 978.541 1592.405 1013.915 694.188 478.882 1449.544 −63.096 

1300 1000.858 1671.635 1061.491 793.188 480.823 1530.360 −61.489 

1400 1019.924 1746.523 1107.772 894.251 483.210 1611.014 −60.106 

1500 1036.304 1817.463 1152.741 997.083 485.950 1691.487 −58.902 

1600 1050.449 1884.807 1196.408 1101.438 488.896 1771.758 −57.841 

1700 1062.727 1948.867 1238.802 1207.111 491.963 1851.815 −56.898 

1800 1073.435 2009.921 1279.959 1313.931 495.067 1931.761 −56.057 

1900 1082.817 2068.215 1319.924 1421.754 498.171 2011.475 −55.298 

2000 1091.072 2123.971 1358.742 1530.457 501.215 2091.057 −54.612 

2100 1098.367 2177.385 1396.463 1639.936 504.110 2170.473 −53.986 

2200 1104.838 2228.633 1433.132 1750.103 506.855 2249.760 −53.415 

2300 1110.602 2277.874 1468.796 1860.880 509.444 2328.922 −52.890 

2400 1115.753 2325.252 1503.501 1972.203 511.797 2407.924 −52.406 

2500 1120.374 2370.895 1537.289 2084.013 513.928 2486.959 −51.961 

2600 1124.531 2414.919 1570.203 2196.262 515.795 2565.783 −51.546 

2700 1128.284 2457.431 1602.280 2308.906 517.403 2644.620 −51.162 

2800 1131.682 2498.526 1633.559 2421.907 518.723 2723.428 −50.805 

2900 1134.768 2538.293 1664.075 2535.232 519.722 2802.135 −50.471 

3000 1137.577 2576.812 1693.861 2648.851 520.448 2880.840 −50.159 

3100 1140.140 2614.155 1722.949 2762.739 520.816 2959.443 −49.865 

3200 1142.486 2650.390 1751.368 2876.872 520.871 3038.121 −49.591 

3300 1144.638 2685.580 1779.147 2991.230 520.593 3116.844 −49.335 

3400 1146.616 2719.781 1806.312 3105.794 519.951 3195.486 −49.092 

3500 1148.438 2753.045 1832.888 3220.548 518.950 3274.132 −48.863 

3600 1150.120 2785.421 1858.900 3335.477 517.614 3352.908 −48.648 

3700 1151.675 2816.955 1884.369 3450.568 515.908 3431.746 −48.447 

3800 1153.116 2847.687 1909.317 3565.808 513.804 3510.566 −48.255 

3900 1154.453 2877.658 1933.764 3681.187 511.346 3589.391 −48.074 

4000 1155.697 2906.902 1957.728 3796.696 508.516 3668.437 −47.904 

4100 1156.855 2935.453 1981.228 3912.324 505.276 3747.476 −47.742 

4200 1157.936 2963.344 2004.281 4028.064 501.655 3826.590 −47.590 

4300 1158.945 2990.603 2026.903 4143.909 497.637 3905.694 −47.444 

4400 1159.889 3017.257 2049.109 4259.851 493.235 3984.999 −47.307 

4500 1160.774 3043.333 2070.914 4375.885 488.461 4064.471 −47.178 

4600 1161.603 3068.855 2092.332 4492.004 483.261 4144.061 −47.056 

4700 1162.383 3093.845 2113.376 4608.204 477.648 4223.642 −46.940 

4800 1163.116 3118.325 2134.058 4724.479 471.677 4303.464 −46.830 

4900 1163.806 3142.315 2154.391 4840.825 465.263 4383.265 −46.725 

5000 1164.456 3165.833 2174.386 4957.239 458.511 4463.410 −46.628 

1045
 
3.515. Naphtho[2,3-c]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 222-58-2 

Point Group: C2h 

Length: 20.17 Å 

Width: 9.177 Å 

Breadth: 3.887 Å 

L/B Ratio: 2.198 

Cartesian coordinates:

C 7.3085 -1.6584 0.0000 C -0.5908 -1.2716 0.0000 H 7.4920 1.7565 0.0000

C 7.8711 -0.3549 0.0000 C -1.4033 -0.1159 0.0000 H 5.5120 -2.8308 0.0000

C 7.0663 0.7468 0.0000 C -2.5459 -2.7183 0.0000 H 5.2341 2.7299 0.0000

C 5.9548 -1.8284 0.0000 C -1.2051 -2.5792 0.0000 H 3.2435 -1.8558 0.0000

C 5.0864 -0.6963 0.0000 C -3.4189 -1.5659 0.0000 H 3.0110 3.7111 0.0000

C 5.6466 0.6024 0.0000 C -2.8520 -0.2588 0.0000 H 0.5454 3.4546 0.0000

C 4.7953 1.7243 0.0000 C -3.6867 0.8468 0.0000 H -1.4399 2.0390 0.0000

C 3.6866 -0.8468 0.0000 C -4.7952 -1.7243 0.0000 H 1.4400 -2.0389 0.0000

C 2.8520 0.2589 0.0000 C -5.6466 -0.6025 0.0000 H -3.0109 -3.7110 0.0000

C 3.4189 1.5659 0.0000 C -5.0864 0.6963 0.0000 H -0.5454 -3.4545 0.0000

C 2.5460 2.7183 0.0000 C -5.9549 1.8284 0.0000 H -3.2435 1.8558 0.0000

C 1.2052 2.5792 0.0000 C -7.3086 1.6584 0.0000 H -5.2341 -2.7299 0.0000

C 1.4033 0.1160 0.0000 C -7.8711 0.3549 0.0000 H -5.5121 2.8308 0.0000

C 0.5908 1.2717 0.0000 C -7.0663 -0.7468 0.0000 H -7.9799 2.5234 0.0000

C -0.7988 1.1425 0.0000 H 7.9798 -2.5235 0.0000 H -8.9610 0.2499 0.0000

C 0.7988 -1.1424 0.0000 H 8.9610 -0.2500 0.0000 H -7.4920 -1.7566 0.0000

1046
 
Table 3.515: Table of thermodynamic data as a function of temperature for Naphtho[2,3­

c]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.333 491.537 491.537 ∞

100 126.444 379.373 873.374 −49.400 521.079 576.652 −301.206 

200 247.119 501.977 657.093 −31.023 505.430 638.469 −166.747 

250 317.253 564.599 632.304 −16.926 498.083 672.579 −140.525 

298.15 385.641 626.339 626.339 0.000 491.537 706.796 −123.825 

300 388.238 628.733 626.347 0.716 491.296 708.130 −123.294 

350 456.530 693.760 631.326 21.852 485.261 744.760 −111.147 

400 519.917 758.921 643.206 46.286 480.023 782.188 −102.141 

450 577.405 823.538 659.660 73.745 475.492 820.236 −95.209 

500 628.859 887.088 679.236 103.926 471.576 858.778 −89.714 

600 715.315 1009.695 724.187 171.305 465.253 936.846 −81.558 

700 783.876 1125.308 773.318 246.393 460.710 1015.835 −75.801 

800 839.000 1233.708 824.166 327.633 457.743 1095.346 −71.517 

900 884.020 1335.213 875.371 413.857 456.151 1175.139 −68.202 

1000 921.274 1430.342 926.163 504.179 455.747 1255.059 −65.556 

1100 952.426 1519.653 976.099 597.909 456.306 1334.981 −63.392 

1200 978.693 1603.683 1024.931 694.502 457.666 1414.795 −61.583 

1300 1000.995 1682.924 1072.527 793.516 459.622 1494.483 −60.048 

1400 1020.047 1757.822 1118.827 894.593 462.022 1574.008 −58.726 

1500 1036.415 1828.770 1163.812 997.436 464.774 1653.350 −57.574 

1600 1050.551 1896.121 1207.495 1101.801 467.730 1732.491 −56.559 

1700 1062.821 1960.187 1249.902 1207.484 470.807 1811.415 −55.657 

1800 1073.521 2021.246 1291.071 1314.313 473.920 1890.229 −54.852 

1900 1082.895 2079.544 1331.047 1422.144 477.033 1968.811 −54.125 

2000 1091.144 2135.304 1369.876 1530.855 480.083 2047.260 −53.468 

2100 1098.433 2188.721 1407.606 1640.341 482.986 2125.543 −52.869 

2200 1104.900 2239.972 1444.284 1750.514 485.738 2203.695 −52.321 

2300 1110.659 2289.217 1479.957 1861.298 488.332 2281.724 −51.819 

2400 1115.807 2336.597 1514.669 1972.626 490.691 2359.591 −51.354 

2500 1120.423 2382.241 1548.465 2084.441 492.827 2437.491 −50.928 

2600 1124.578 2426.268 1581.385 2196.695 494.699 2515.181 −50.530 

2700 1128.328 2468.781 1613.469 2309.343 496.311 2592.883 −50.161 

2800 1131.723 2509.878 1644.753 2422.349 497.635 2670.556 −49.819 

2900 1134.806 2549.646 1675.275 2535.678 498.638 2748.127 −49.498 

3000 1137.613 2588.166 1705.066 2649.301 499.368 2825.697 −49.199 

3100 1140.175 2625.511 1734.158 2763.192 499.740 2903.165 −48.917 

3200 1142.519 2661.747 1762.582 2877.329 499.798 2980.706 −48.654 

3300 1144.669 2696.938 1790.365 2991.689 499.523 3058.294 −48.408 

3400 1146.645 2731.139 1817.534 3106.257 498.884 3135.801 −48.175 

3500 1148.465 2764.404 1844.115 3221.013 497.886 3213.311 −47.955 

3600 1150.146 2796.781 1870.130 3335.945 496.552 3290.950 −47.749 

3700 1151.700 2828.316 1895.603 3451.038 494.850 3368.652 −47.556 

3800 1153.139 2859.049 1920.554 3566.281 492.748 3446.336 −47.372 

3900 1154.476 2889.020 1945.004 3681.663 490.292 3524.025 −47.198 

4000 1155.719 2918.264 1968.971 3797.173 487.465 3601.935 −47.035 

4100 1156.876 2946.816 1992.474 3912.803 484.226 3679.838 −46.881 

4200 1157.955 2974.707 2015.530 4028.546 480.607 3757.815 −46.734 

4300 1158.964 3001.967 2038.155 4144.392 476.592 3835.783 −46.595 

4400 1159.907 3028.622 2060.363 4260.336 472.191 3913.952 −46.464 

4500 1160.791 3054.698 2082.171 4376.372 467.419 3992.287 −46.340 

4600 1161.620 3080.220 2103.591 4492.493 462.220 4070.740 −46.224 

4700 1162.399 3105.211 2124.637 4608.694 456.609 4149.185 −46.112 

4800 1163.131 3129.691 2145.322 4724.971 450.639 4227.871 −46.008 

4900 1163.820 3153.681 2165.657 4841.319 444.227 4306.535 −45.907 

5000 1164.470 3177.200 2185.653 4957.734 437.477 4385.543 −45.815 

1047
 
3.516. Dibenzo[c,m]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 222-51-5 

Point Group: C2v 

Length: 20.17 Å 

Width: 9.170 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.200 

Cartesian coordinates:

C 7.0924 -1.0455 0.0000 C -0.7270 0.1306 0.0000 H 7.6705 2.3028 0.0000

C 7.7919 0.1420 0.0000 C -1.4199 1.3656 0.0000 H 5.1737 2.3375 0.0000

C 7.1051 1.3653 0.0000 C -2.8131 1.3778 0.0000 H 3.0323 -3.2221 0.0000

C 5.7275 1.3861 0.0000 C -1.4532 -1.0589 0.0000 H 5.5146 -3.2156 0.0000

C 5.6829 -1.0408 0.0000 C -2.8514 -1.0483 0.0000 H 3.3623 2.3335 0.0000

C 4.9925 0.1836 0.0000 C -3.5429 0.1847 0.0000 H 0.9063 -2.0157 0.0000

C 3.5949 -2.2815 0.0000 C -4.9467 -2.2783 0.0000 H 1.2400 3.5413 0.0000

C 4.9468 -2.2779 0.0000 C -3.5947 -2.2818 0.0000 H -1.2403 3.5411 0.0000

C 2.8515 -1.0481 0.0000 C -5.6829 -1.0412 0.0000 H -3.3625 2.3333 0.0000

C 3.5428 0.1850 0.0000 C -4.9926 0.1833 0.0000 H -0.9061 -2.0158 0.0000

C 2.8130 1.3780 0.0000 C -5.7276 1.3857 0.0000 H -5.5143 -3.2160 0.0000

C 1.4533 -1.0588 0.0000 C -7.1052 1.3647 0.0000 H -3.0320 -3.2224 0.0000

C 0.7270 0.1307 0.0000 C -7.7919 0.1415 0.0000 H -5.1740 2.3372 0.0000

C 1.4198 1.3657 0.0000 C -7.0923 -1.0460 0.0000 H -7.6706 2.3023 0.0000

C 0.6745 2.6022 0.0000 H 7.6249 -2.0033 0.0000 H -8.8868 0.1368 0.0000

C -0.6747 2.6021 0.0000 H 8.8867 0.1375 0.0000 H -7.6248 -2.0039 0.0000

1048
 
Table 3.516: Table of thermodynamic data as a function of temperature for Dibenzo[c,m]pentaphene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.982 475.806 475.806 ∞

100 125.776 369.949 862.467 −49.252 505.496 562.011 −293.559 

200 246.292 492.011 646.782 −30.954 489.768 624.799 −163.177 

250 316.538 554.458 622.043 −16.896 482.381 659.412 −137.774 

298.15 385.119 616.088 616.088 0.000 475.806 694.121 −121.605 

300 387.724 618.478 616.096 0.715 475.564 695.474 −121.090 

350 456.243 683.444 621.070 21.831 469.509 732.618 −109.335 

400 519.837 748.581 632.940 46.256 464.261 770.562 −100.623 

450 577.487 813.197 649.386 73.715 459.731 809.127 −93.919 

500 629.055 876.763 668.956 103.903 455.821 848.186 −88.608 

600 715.628 999.417 713.903 171.309 449.525 927.285 −80.726 

700 784.209 1115.081 763.039 246.430 445.015 1007.298 −75.164 

800 839.311 1223.524 813.896 327.702 442.080 1087.831 −71.027 

900 884.290 1325.064 865.113 413.956 440.517 1168.640 −67.825 

1000 921.503 1420.219 915.917 504.302 440.138 1249.573 −65.270 

1100 952.617 1509.550 965.865 598.054 440.718 1330.506 −63.179 

1200 978.851 1593.595 1014.709 694.663 442.096 1411.330 −61.432 

1300 1001.125 1672.848 1062.316 793.692 444.066 1492.027 −59.949 

1400 1020.155 1747.754 1108.625 894.781 446.478 1572.558 −58.672 

1500 1036.505 1818.709 1153.620 997.634 449.239 1652.907 −57.558 

1600 1050.626 1886.065 1197.311 1102.007 452.204 1733.053 −56.577 

1700 1062.883 1950.135 1239.725 1207.697 455.288 1812.983 −55.705 

1800 1073.574 2011.198 1280.902 1314.532 458.406 1892.802 −54.927 

1900 1082.940 2069.499 1320.885 1422.368 461.524 1972.389 −54.224 

2000 1091.183 2125.261 1359.720 1531.082 464.579 2051.842 −53.587 

2100 1098.466 2178.680 1397.455 1640.572 467.485 2131.129 −53.008 

2200 1104.929 2229.932 1434.138 1750.748 470.240 2210.285 −52.478 

2300 1110.684 2279.178 1469.815 1861.534 472.837 2289.318 −51.991 

2400 1115.828 2326.559 1504.532 1972.865 475.198 2368.189 −51.541 

2500 1120.442 2372.204 1538.331 2084.682 477.336 2447.093 −51.128 

2600 1124.595 2416.231 1571.255 2196.938 479.209 2525.786 −50.743 

2700 1128.343 2458.745 1603.342 2309.588 480.824 2604.492 −50.386 

2800 1131.736 2499.843 1634.630 2422.595 482.149 2683.169 −50.054 

2900 1134.818 2539.611 1665.155 2535.925 483.153 2761.743 −49.743 

3000 1137.623 2578.132 1694.949 2649.549 483.885 2840.317 −49.453 

3100 1140.184 2615.476 1724.044 2763.441 484.257 2918.788 −49.180 

3200 1142.527 2651.713 1752.470 2877.579 484.316 2997.333 −48.925 

3300 1144.676 2686.904 1780.256 2991.940 484.042 3075.924 −48.687 

3400 1146.652 2721.106 1807.427 3106.508 483.404 3154.434 −48.461 

3500 1148.472 2754.371 1834.009 3221.265 482.406 3232.947 −48.248 

3600 1150.151 2786.748 1860.027 3336.198 481.073 3311.590 −48.049 

3700 1151.705 2818.283 1885.501 3451.292 479.371 3390.295 −47.861 

3800 1153.144 2849.016 1910.454 3566.535 477.270 3468.983 −47.684 

3900 1154.480 2878.987 1934.906 3681.917 474.815 3547.675 −47.515 

4000 1155.723 2908.232 1958.875 3797.428 471.988 3626.588 −47.357 

4100 1156.880 2936.784 1982.379 3913.059 468.749 3705.494 −47.208 

4200 1157.959 2964.675 2005.437 4028.801 465.131 3784.474 −47.066 

4300 1158.967 2991.934 2028.063 4144.648 461.116 3863.446 −46.931 

4400 1159.910 3018.589 2050.273 4260.592 456.715 3942.618 −46.804 

4500 1160.794 3044.666 2072.082 4376.628 451.944 4021.956 −46.685 

4600 1161.623 3070.188 2093.503 4492.749 446.745 4101.413 −46.572 

4700 1162.401 3095.179 2114.551 4608.951 441.135 4180.861 −46.464 

4800 1163.133 3119.659 2135.236 4725.228 435.165 4260.549 −46.363 

4900 1163.823 3143.649 2155.572 4841.576 428.753 4340.217 −46.266 

5000 1164.472 3167.168 2175.570 4957.991 422.003 4420.228 −46.177 

1049
 
3.517. Naphtho[1,2-c]pentaphene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-80-3 

Point Group: Cs 

Length: 20.18 Å 

Width: 9.165 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.202 

Cartesian coordinates:

C 7.0343 -2.2342 0.0000 C -0.7484 -0.7898 0.0000 H 7.6725 1.1252 0.0000

C 7.7659 -1.0183 0.0000 C -1.3993 0.4636 0.0000 H 5.0966 -3.1555 0.0000

C 7.1153 0.1816 0.0000 C -2.8846 -1.9340 0.0000 H 5.5651 2.3921 0.0000

C 5.6694 -2.2214 0.0000 C -1.5298 -1.9913 0.0000 H 2.9787 -1.8857 0.0000

C 4.9612 -0.9836 0.0000 C -3.5740 -0.6778 0.0000 H 3.4950 3.6623 0.0000

C 5.6899 0.2279 0.0000 C -2.8428 0.5097 0.0000 H 1.0190 3.7419 0.0000

C 4.9951 1.4546 0.0000 C -3.5304 1.7622 0.0000 H -1.1352 2.6089 0.0000

C 3.5525 -0.9449 0.0000 C -4.8883 1.8176 0.0000 H 1.1651 -1.8242 0.0000

C 2.8743 0.2616 0.0000 C -5.0127 -0.6309 0.0000 H -3.4938 -2.8510 0.0000

C 3.6113 1.4813 0.0000 C -5.6633 0.6172 0.0000 H -1.0064 -2.9542 0.0000

C 2.9000 2.7415 0.0000 C -7.0784 0.6699 0.0000 H -2.9238 2.6810 0.0000

C 1.5539 2.7850 0.0000 C -7.8153 -0.4879 0.0000 H -5.4121 2.7803 0.0000

C 1.4177 0.3122 0.0000 C -7.1679 -1.7395 0.0000 H -7.5738 1.6475 0.0000

C 0.7647 1.5726 0.0000 C -5.7976 -1.8101 0.0000 H -8.9094 -0.4499 0.0000

C -0.6217 1.6339 0.0000 H 7.5833 -3.1816 0.0000 H -7.7694 -2.6544 0.0000

C 0.6546 -0.8474 0.0000 H 8.8600 -1.0597 0.0000 H -5.2806 -2.7818 0.0000

1050
 
Table 3.517: Table of thermodynamic data as a function of temperature for Naphtho[1,2­

c]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.088 486.533 486.533 ∞

100 126.057 376.867 870.099 −49.323 516.152 571.975 −298.763 

200 246.674 499.170 654.121 −30.990 500.459 634.058 −165.596 

250 316.912 561.702 629.355 −16.913 493.092 668.311 −139.633 

298.15 385.449 623.395 623.395 0.000 486.533 702.669 −123.102 

300 388.051 625.787 623.402 0.715 486.291 704.009 −122.576 

350 456.503 690.798 628.380 21.846 480.251 740.787 −110.554 

400 520.026 755.965 640.258 46.283 475.015 778.362 −101.642 

450 577.614 820.600 656.712 73.749 470.492 816.558 −94.782 

500 629.131 884.176 676.291 103.943 466.588 855.246 −89.345 

600 715.631 1006.838 721.251 171.352 460.296 933.603 −81.276 

700 784.168 1122.499 770.397 246.471 455.783 1012.875 −75.580 

800 839.243 1230.934 821.261 327.738 452.843 1092.665 −71.342 

900 884.208 1332.465 872.483 413.984 451.273 1172.734 −68.062 

1000 921.413 1427.611 923.289 504.322 450.885 1252.928 −65.445 

1100 952.523 1516.933 973.239 598.064 451.455 1333.122 −63.303 

1200 978.757 1600.970 1022.083 694.664 452.824 1413.208 −61.514 

1300 1001.033 1680.216 1069.690 793.683 454.784 1493.168 −59.995 

1400 1020.066 1755.115 1115.999 894.763 457.188 1572.963 −58.687 

1500 1036.420 1826.064 1160.992 997.607 459.940 1652.576 −57.547 

1600 1050.545 1893.415 1204.682 1101.973 462.896 1731.987 −56.542 

1700 1062.807 1957.480 1247.095 1207.654 465.972 1811.182 −55.650 

1800 1073.502 2018.538 1288.270 1314.482 469.084 1890.266 −54.853 

1900 1082.872 2076.836 1328.251 1422.311 472.194 1969.119 −54.134 

2000 1091.119 2132.594 1367.085 1531.019 475.243 2047.839 −53.483 

2100 1098.406 2186.010 1404.818 1640.502 478.142 2126.393 −52.890 

2200 1104.872 2237.260 1441.500 1750.673 480.892 2204.816 −52.348 

2300 1110.631 2286.503 1477.175 1861.453 483.483 2283.116 −51.850 

2400 1115.778 2333.882 1511.891 1972.778 485.839 2361.255 −51.390 

2500 1120.395 2379.525 1545.689 2084.591 487.972 2439.427 −50.968 

2600 1124.550 2423.550 1578.611 2196.842 489.841 2517.388 −50.574 

2700 1128.301 2466.063 1610.697 2309.488 491.451 2595.362 −50.209 

2800 1131.697 2507.159 1641.984 2422.491 492.772 2673.307 −49.870 

2900 1134.781 2546.926 1672.506 2535.817 493.773 2751.150 −49.553 

3000 1137.588 2585.445 1702.299 2649.437 494.500 2828.992 −49.256 

3100 1140.151 2622.789 1731.393 2763.326 494.869 2906.732 −48.977 

3200 1142.496 2659.025 1759.818 2877.460 494.925 2984.546 −48.717 

3300 1144.646 2694.214 1787.603 2991.819 494.648 3062.406 −48.473 

3400 1146.623 2728.415 1814.773 3106.384 494.007 3140.185 −48.242 

3500 1148.444 2761.680 1841.354 3221.138 493.006 3217.967 −48.025 

3600 1150.125 2794.056 1867.371 3336.068 491.671 3295.879 −47.821 

3700 1151.680 2825.590 1892.844 3451.159 489.966 3373.854 −47.629 

3800 1153.121 2856.323 1917.796 3566.400 487.862 3451.810 −47.447 

3900 1154.458 2886.293 1942.247 3681.780 485.405 3529.772 −47.275 

4000 1155.701 2915.537 1966.215 3797.289 482.576 3607.955 −47.114 

4100 1156.859 2944.089 1989.719 3912.917 479.335 3686.130 −46.961 

4200 1157.939 2971.979 2012.775 4028.658 475.715 3764.380 −46.816 

4300 1158.948 2999.238 2035.400 4144.503 471.698 3842.621 −46.678 

4400 1159.892 3025.893 2057.610 4260.445 467.295 3921.062 −46.548 

4500 1160.776 3051.969 2079.418 4376.479 462.522 3999.671 −46.426 

4600 1161.606 3077.491 2100.839 4492.599 457.322 4078.397 −46.311 

4700 1162.385 3102.481 2121.885 4608.799 451.710 4157.115 −46.200 

4800 1163.118 3126.961 2142.570 4725.074 445.738 4236.073 −46.097 

4900 1163.808 3150.951 2162.906 4841.421 439.325 4315.011 −45.998 

5000 1164.458 3174.469 2182.902 4957.834 432.573 4394.291 −45.906 

1051
 
3.518. Benzo[a]hexacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 240-04-0 

Point Group: Cs 

Length: 20.72 Å 

Width: 9.208 Å 

Breadth: 3.885 Å 

L/B Ratio: 2.250 

Cartesian coordinates:

C -8.2572 1.1563 0.0000 C 1.4305 0.2323 0.0000 H -7.3947 -2.1620 0.0000

C -8.3934 -0.2720 0.0000 C 1.2947 -1.1951 0.0000 H -6.9195 2.8236 0.0000

C -7.3008 -1.0701 0.0000 C 2.4802 -1.9996 0.0000 H -4.9506 -2.3955 0.0000

C -7.0336 1.7336 0.0000 C 2.7458 0.7984 0.0000 H -4.4753 2.5912 0.0000

C -5.8364 0.9273 0.0000 C 3.8624 0.0088 0.0000 H -2.5115 -2.6259 0.0000

C -5.9728 -0.5044 0.0000 C 3.7227 -1.4283 0.0000 H -2.0367 2.3567 0.0000

C -4.8533 -1.3027 0.0000 C 4.9171 -2.2498 0.0000 H -0.0734 -2.8595 0.0000

C -4.5862 1.4997 0.0000 C 6.1459 -1.7013 0.0000 H 0.4021 2.1253 0.0000

C -3.4135 0.6924 0.0000 C 5.2043 0.5819 0.0000 H 2.3676 -3.0911 0.0000

C -3.5492 -0.7314 0.0000 C 6.3256 -0.2649 0.0000 H 2.8537 1.8953 0.0000

C -2.4088 -1.5335 0.0000 C 7.6154 0.2879 0.0000 H 4.7842 -3.3381 0.0000

C -2.1421 1.2646 0.0000 C 7.7864 1.6610 0.0000 H 7.0457 -2.3274 0.0000

C -0.9918 0.4607 0.0000 C 6.6736 2.5056 0.0000 H 8.4870 -0.3765 0.0000

C -1.1273 -0.9614 0.0000 C 5.3975 1.9720 0.0000 H 8.7941 2.0891 0.0000

C 0.0353 -1.7677 0.0000 H -9.1678 1.7642 0.0000 H 6.8141 3.5914 0.0000

C 0.3023 1.0328 0.0000 H -9.4024 -0.6970 0.0000 H 4.5126 2.6270 0.0000

1052
 
Table 3.518: Table of thermodynamic data as a function of temperature for Benzo[a]hexacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.768 551.866 551.866 ∞

100 127.302 385.836 883.971 −49.813 580.994 635.921 −332.164 

200 249.187 509.332 665.837 −31.301 565.481 697.048 −182.046 

250 320.129 572.504 640.824 −17.080 558.258 730.777 −152.684 

298.15 389.117 634.806 634.806 0.000 551.866 764.600 −133.952 

300 391.731 637.221 634.813 0.722 551.631 765.918 −133.355 

350 460.395 702.818 639.837 22.043 545.781 802.109 −119.706 

400 523.939 768.507 651.818 46.676 540.740 839.071 −109.569 

450 581.426 833.599 668.408 74.336 536.411 876.627 −101.754 

500 632.775 897.568 688.137 104.716 532.693 914.656 −95.551 

600 718.867 1020.858 733.410 172.469 526.745 991.640 −86.328 

700 787.005 1136.988 782.857 247.891 522.536 1069.485 −79.804 

800 841.731 1245.778 833.998 329.424 519.862 1147.809 −74.943 

900 886.400 1347.584 885.470 415.903 518.525 1226.379 −71.176 

1000 923.356 1442.948 936.500 506.448 518.343 1305.049 −68.167 

1100 954.255 1532.445 986.652 600.373 519.098 1383.701 −65.705 

1200 980.307 1616.625 1035.677 697.138 520.630 1462.228 −63.648 

1300 1002.428 1695.989 1083.447 796.304 522.737 1540.616 −61.901 

1400 1021.326 1770.986 1129.903 897.516 525.273 1618.829 −60.398 

1500 1037.561 1842.018 1175.031 1000.480 528.146 1696.850 −59.088 

1600 1051.583 1909.439 1218.842 1104.954 531.211 1774.662 −57.936 

1700 1063.754 1973.564 1261.367 1210.735 534.386 1852.252 −56.912 

1800 1074.368 2034.674 1302.645 1317.653 537.588 1929.726 −55.998 

1900 1083.668 2093.017 1342.719 1425.565 540.782 2006.963 −55.174 

2000 1091.851 2148.814 1381.639 1534.350 543.906 2084.062 −54.429 

2100 1099.082 2202.264 1419.453 1643.904 546.876 2160.992 −53.751 

2200 1105.498 2253.545 1456.209 1754.139 549.691 2237.789 −53.131 

2300 1111.211 2302.814 1491.954 1864.980 552.342 2314.459 −52.562 

2400 1116.317 2350.217 1526.733 1976.361 554.755 2390.966 −52.037 

2500 1120.898 2395.882 1560.592 2088.226 556.939 2467.502 −51.555 

2600 1125.019 2439.926 1593.570 2200.525 558.857 2543.827 −51.105 

2700 1128.740 2482.456 1625.709 2313.216 560.512 2620.162 −50.689 

2800 1132.108 2523.567 1657.045 2426.261 561.876 2696.467 −50.302 

2900 1135.167 2563.348 1687.615 2539.628 562.916 2772.669 −49.940 

3000 1137.951 2601.880 1717.451 2653.286 563.681 2848.868 −49.602 

3100 1140.493 2639.235 1746.587 2767.210 564.085 2924.964 −49.284 

3200 1142.819 2675.482 1775.051 2881.377 564.175 3001.132 −48.987 

3300 1144.951 2710.681 1802.873 2995.767 563.929 3077.347 −48.709 

3400 1146.912 2744.891 1830.079 3110.362 563.317 3153.478 −48.446 

3500 1148.718 2778.163 1856.694 3225.144 562.345 3229.613 −48.198 

3600 1150.385 2810.548 1882.742 3340.101 561.036 3305.876 −47.966 

3700 1151.927 2842.088 1908.246 3455.217 559.357 3382.201 −47.747 

3800 1153.356 2872.827 1933.227 3570.482 557.277 3458.507 −47.540 

3900 1154.681 2902.804 1957.705 3685.885 554.842 3534.818 −47.343 

4000 1155.914 2932.053 1981.700 3801.415 552.035 3611.349 −47.158 

4100 1157.063 2960.610 2005.229 3917.065 548.816 3687.873 −46.983 

4200 1158.134 2988.506 2028.309 4032.825 545.215 3764.470 −46.817 

4300 1159.134 3015.769 2050.957 4148.689 541.217 3841.059 −46.659 

4400 1160.070 3042.428 2073.189 4264.650 536.833 3917.847 −46.510 

4500 1160.947 3068.508 2095.019 4380.701 532.077 3994.801 −46.369 

4600 1161.769 3094.033 2116.460 4496.838 526.893 4071.873 −46.237 

4700 1162.542 3119.027 2137.526 4613.053 521.297 4148.937 −46.109 

4800 1163.268 3143.510 2158.230 4729.344 515.341 4226.241 −45.990 

4900 1163.952 3167.503 2178.583 4845.706 508.942 4303.523 −45.875 

5000 1164.597 3191.024 2198.598 4962.134 502.205 4381.149 −45.769 

1053
 
3.519. Benzo[a]naphtho[2,1-j]naphthacene
 

Other names: Phenanthro[3,2-b]chrysene 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 112498-97-2 

Point Group: Cs 

Length: 20.16 Å 

Width: 9.018 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.236 

Cartesian coordinates:

C 7.3772 -0.3870 0.0000 C -1.4380 -0.0450 0.0000 H 7.1796 3.0059 0.0000

C 7.7902 0.9314 0.0000 C -1.0428 1.3274 0.0000 H 4.7419 2.4701 0.0000

C 6.8453 1.9633 0.0000 C -2.0589 2.3493 0.0000 H 3.9333 -3.4405 0.0000

C 5.4961 1.6681 0.0000 C -3.3701 2.0246 0.0000 H 6.3429 -2.8587 0.0000

C 6.0072 -0.7011 0.0000 C -2.8540 -0.3683 0.0000 H 2.9784 2.0507 0.0000

C 5.0560 0.3331 0.0000 C -3.8012 0.6511 0.0000 H 1.5994 -2.7583 0.0000

C 4.2622 -2.3948 0.0000 C -4.6044 -2.0495 0.0000 H 0.6029 2.7194 0.0000

C 5.5725 -2.0788 0.0000 C -3.2817 -1.7288 0.0000 H -0.7684 -2.0900 0.0000

C 3.2430 -1.3685 0.0000 C -5.5967 -1.0250 0.0000 H -1.7369 3.3971 0.0000

C 3.6369 0.0077 0.0000 C -5.2010 0.3265 0.0000 H -4.1505 2.8011 0.0000

C 2.6713 0.9923 0.0000 C -6.2026 1.3305 0.0000 H -4.9285 -3.0965 0.0000

C 1.9053 -1.7047 0.0000 C -7.5316 0.9942 0.0000 H -2.5084 -2.5124 0.0000

C 0.9058 -0.7006 0.0000 C -7.9233 -0.3608 0.0000 H -5.8854 2.3844 0.0000

C 1.2937 0.6641 0.0000 C -6.9760 -1.3522 0.0000 H -8.3004 1.7738 0.0000

C 0.3003 1.6648 0.0000 H 8.1150 -1.1975 0.0000 H -8.9893 -0.6103 0.0000

C -0.4649 -1.0307 0.0000 H 8.8579 1.1736 0.0000 H -7.2709 -2.4077 0.0000

1054
 
Table 3.519: Table of thermodynamic data as a function of temperature for Benzo[a]naphtho[2,1­

j]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.318 495.452 495.452 ∞

100 126.702 380.871 875.286 −49.442 524.953 580.376 −303.151 

200 247.239 503.532 658.818 −31.057 509.311 642.038 −167.680 

250 317.606 566.204 633.999 −16.949 501.976 676.069 −141.254 

298.15 386.219 628.027 628.027 0.000 495.452 710.208 −124.423 

300 388.824 630.424 628.034 0.717 495.212 711.539 −123.887 

350 457.302 695.556 633.021 21.887 489.211 748.082 −111.643 

400 520.815 760.829 644.920 46.364 484.015 785.417 −102.563 

450 578.370 825.556 661.403 73.869 479.531 823.366 −95.572 

500 629.841 889.209 681.011 104.099 475.663 861.805 −90.030 

600 716.237 1011.991 726.035 171.574 469.437 939.652 −81.802 

700 784.675 1127.738 775.240 246.748 464.980 1018.404 −75.993 

800 839.664 1236.235 826.158 328.062 462.086 1097.668 −71.669 

900 884.557 1337.811 877.427 414.346 460.554 1177.204 −68.322 

1000 921.704 1432.991 928.275 504.716 460.198 1256.861 −65.650 

1100 952.768 1522.338 978.262 598.484 460.796 1336.516 −63.465 

1200 978.963 1606.395 1027.139 695.107 462.186 1416.061 −61.638 

1300 1001.210 1685.656 1074.775 794.145 464.166 1495.477 −60.088 

1400 1020.218 1760.567 1121.109 895.241 466.586 1574.727 −58.753 

1500 1036.551 1831.526 1166.126 998.100 469.352 1653.794 −57.589 

1600 1050.660 1898.885 1209.836 1102.478 472.321 1732.659 −56.564 

1700 1062.908 1962.957 1252.268 1208.170 475.407 1811.307 −55.654 

1800 1073.591 2024.020 1293.461 1315.007 478.528 1889.843 −54.841 

1900 1082.952 2082.322 1333.457 1422.844 481.648 1968.148 −54.107 

2000 1091.190 2138.084 1372.304 1531.560 484.703 2046.318 −53.443 

2100 1098.471 2191.504 1410.051 1641.050 487.610 2124.323 −52.839 

2200 1104.930 2242.756 1446.744 1751.227 490.365 2202.197 −52.286 

2300 1110.684 2292.002 1482.431 1862.013 492.962 2279.948 −51.778 

2400 1115.827 2339.383 1517.156 1973.343 495.324 2357.537 −51.309 

2500 1120.440 2385.028 1550.964 2085.161 497.461 2435.158 −50.879 

2600 1124.591 2429.055 1583.895 2197.416 499.334 2512.569 −50.477 

2700 1128.339 2471.569 1615.989 2310.065 500.948 2589.992 −50.105 

2800 1131.732 2512.666 1647.284 2423.072 502.273 2667.386 −49.760 

2900 1134.813 2552.435 1677.814 2536.401 503.277 2744.678 −49.436 

3000 1137.618 2590.955 1707.613 2650.025 504.007 2821.970 −49.134 

3100 1140.179 2628.299 1736.713 2763.917 504.379 2899.159 −48.849 

3200 1142.522 2664.536 1765.144 2878.054 504.438 2976.421 −48.584 

3300 1144.671 2699.727 1792.934 2992.415 504.163 3053.730 −48.336 

3400 1146.646 2733.928 1820.110 3106.982 503.524 3130.958 −48.100 

3500 1148.466 2767.193 1846.697 3221.739 502.526 3208.189 −47.879 

3600 1150.146 2799.571 1872.718 3336.671 501.193 3285.549 −47.671 

3700 1151.700 2831.105 1898.196 3451.764 499.490 3362.972 −47.476 

3800 1153.139 2861.838 1923.152 3567.007 497.388 3440.377 −47.290 

3900 1154.475 2891.809 1947.607 3682.388 494.932 3517.788 −47.115 

4000 1155.718 2921.054 1971.579 3797.899 492.105 3595.419 −46.950 

4100 1156.875 2949.606 1995.086 3913.529 488.866 3673.043 −46.794 

4200 1157.954 2977.497 2018.146 4029.271 485.247 3750.741 −46.646 

4300 1158.962 3004.756 2040.775 4145.117 481.232 3828.430 −46.505 

4400 1159.906 3031.411 2062.988 4261.061 476.831 3906.320 −46.373 

4500 1160.789 3057.487 2084.799 4377.096 472.059 3984.376 −46.248 

4600 1161.618 3083.009 2106.223 4493.217 466.860 4062.550 −46.131 

4700 1162.397 3108.000 2127.272 4609.418 461.249 4140.716 −46.018 

4800 1163.129 3132.480 2147.960 4725.695 455.278 4219.123 −45.912 

4900 1163.818 3156.470 2168.298 4842.043 448.866 4297.509 −45.811 

5000 1164.468 3179.989 2188.297 4958.457 442.116 4376.238 −45.717 

1055
 
3.520. Naphtho[2,1-b]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 115747-81-4 

Point Group: Cs 

Length: 20.07 Å 

Width: 8.916 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.251 

Cartesian coordinates:

C 7.1678 -0.8731 0.0000 C -0.7111 -0.2248 0.0000 H 7.5195 2.5068 0.0000

C 7.7863 0.3595 0.0000 C -1.4865 0.9390 0.0000 H 5.0261 2.3729 0.0000

C 7.0191 1.5330 0.0000 C -2.7145 -1.5859 0.0000 H 3.2660 -3.3207 0.0000

C 5.6424 1.4607 0.0000 C -1.3528 -1.4914 0.0000 H 5.7408 -3.1448 0.0000

C 5.7621 -0.9629 0.0000 C -3.5245 -0.4196 0.0000 H 3.2175 2.2457 0.0000

C 4.9909 0.2121 0.0000 C -2.9148 0.8416 0.0000 H 1.0670 -2.2631 0.0000

C 3.7630 -2.3437 0.0000 C -3.7374 2.0165 0.0000 H 1.0075 3.3016 0.0000

C 5.1105 -2.2480 0.0000 C -5.0903 1.9290 0.0000 H -1.4686 3.1179 0.0000

C 2.9348 -1.1635 0.0000 C -4.9648 -0.5209 0.0000 H -3.2151 -2.5664 0.0000

C 3.5429 0.1167 0.0000 C -5.7401 0.6522 0.0000 H -0.7225 -2.3940 0.0000

C 2.7372 1.2537 0.0000 C -7.1505 0.5597 0.0000 H -3.2345 2.9955 0.0000

C 1.5454 -1.2704 0.0000 C -7.7648 -0.6700 0.0000 H -5.7129 2.8311 0.0000

C 0.7340 -0.1305 0.0000 C -6.9928 -1.8458 0.0000 H -7.7454 1.4801 0.0000

C 1.3430 1.1467 0.0000 C -5.6205 -1.7734 0.0000 H -8.8572 -0.7435 0.0000

C 0.5163 2.3218 0.0000 H 7.7640 -1.7927 0.0000 H -7.4946 -2.8189 0.0000

C -0.8330 2.2193 0.0000 H 8.8790 0.4281 0.0000 H -5.0053 -2.6861 0.0000

1056
 
Table 3.520: Table of thermodynamic data as a function of temperature for Naphtho[2,1-b]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.118 480.183 480.183 ∞

100 126.702 379.171 871.862 −49.269 509.856 565.449 −295.354 

200 246.342 501.583 656.213 −30.926 494.173 627.290 −163.828 

250 316.241 564.003 631.501 −16.874 486.781 661.425 −138.194 

298.15 384.522 625.555 625.555 0.000 480.183 695.676 −121.877 

300 387.117 627.941 625.562 0.714 479.940 697.011 −121.358 

350 455.398 692.794 630.528 21.793 473.848 733.685 −109.494 

400 518.834 757.807 642.377 46.172 468.554 771.165 −100.702 

450 576.394 822.300 658.793 73.578 463.971 809.272 −93.936 

500 627.922 885.748 678.326 103.711 460.006 847.879 −88.575 

600 714.496 1008.194 723.191 171.002 453.596 926.089 −80.622 

700 783.127 1123.688 772.241 246.012 448.975 1005.234 −75.010 

800 838.291 1231.990 823.015 327.180 445.935 1084.913 −70.836 

900 883.336 1333.413 874.153 413.334 444.273 1164.882 −67.607 

1000 920.613 1428.471 924.882 503.589 443.802 1244.985 −65.030 

1100 951.789 1517.720 974.762 597.254 444.296 1325.097 −62.922 

1200 978.082 1601.695 1023.542 693.784 445.594 1405.108 −61.161 

1300 1000.413 1680.889 1071.090 792.739 447.490 1484.997 −59.667 

1400 1019.496 1755.745 1117.346 893.759 449.834 1564.727 −58.379 

1500 1035.894 1826.656 1162.290 996.548 452.532 1644.279 −57.258 

1600 1050.061 1893.974 1205.934 1100.863 455.437 1723.633 −56.270 

1700 1062.359 1958.011 1248.306 1206.498 458.467 1802.774 −55.391 

1800 1073.088 2019.044 1289.443 1313.283 461.535 1881.806 −54.607 

1900 1082.489 2077.321 1329.388 1421.072 464.606 1960.609 −53.900 

2000 1090.764 2133.060 1368.188 1529.743 467.617 2039.281 −53.259 

2100 1098.076 2186.459 1405.891 1639.192 470.483 2117.790 −52.676 

2200 1104.565 2237.694 1442.544 1749.331 473.200 2196.169 −52.143 

2300 1110.344 2286.924 1478.193 1860.082 475.762 2274.426 −51.653 

2400 1115.511 2334.291 1512.883 1971.379 478.090 2352.524 −51.200 

2500 1120.145 2379.924 1546.658 2083.166 480.197 2430.655 −50.785 

2600 1124.316 2423.940 1579.558 2195.393 482.042 2508.576 −50.397 

2700 1128.081 2466.444 1611.623 2308.016 483.629 2586.512 −50.038 

2800 1131.490 2507.532 1642.890 2420.997 484.929 2664.419 −49.704 

2900 1134.586 2547.292 1673.394 2534.303 485.910 2742.225 −49.392 

3000 1137.404 2585.805 1703.170 2647.905 486.618 2820.031 −49.100 

3100 1139.977 2623.142 1732.247 2761.776 486.969 2897.735 −48.825 

3200 1142.332 2659.373 1760.656 2875.893 487.008 2975.514 −48.569 

3300 1144.491 2694.558 1788.426 2990.236 486.715 3053.340 −48.329 

3400 1146.476 2728.754 1815.582 3104.786 486.059 3131.084 −48.102 

3500 1148.305 2762.015 1842.150 3219.526 485.044 3208.833 −47.888 

3600 1149.993 2794.387 1868.153 3334.442 483.695 3286.712 −47.688 

3700 1151.554 2825.917 1893.615 3449.520 481.977 3364.653 −47.499 

3800 1153.000 2856.647 1918.555 3564.749 479.861 3442.577 −47.321 

3900 1154.343 2886.614 1942.994 3680.117 477.392 3520.507 −47.151 

4000 1155.592 2915.856 1966.952 3795.614 474.552 3598.657 −46.993 

4100 1156.755 2944.405 1990.445 3911.232 471.301 3676.801 −46.842 

4200 1157.839 2972.293 2013.492 4026.963 467.670 3755.020 −46.700 

4300 1158.852 2999.549 2036.108 4142.798 463.643 3833.229 −46.564 

4400 1159.800 3026.202 2058.308 4258.731 459.231 3911.640 −46.436 

4500 1160.688 3052.276 2080.108 4374.756 454.449 3990.217 −46.316 

4600 1161.522 3077.796 2101.520 4490.867 449.240 4068.913 −46.203 

4700 1162.304 3102.784 2122.559 4607.059 443.620 4147.600 −46.094 

4800 1163.040 3127.262 2143.236 4723.326 437.640 4226.529 −45.993 

4900 1163.733 3151.251 2163.564 4839.665 431.219 4305.436 −45.896 

5000 1164.386 3174.768 2183.553 4956.071 424.461 4384.687 −45.806 

1057
 
3.521. Dibenzo[b,m]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 82628-46-4 

Point Group: Cs 

Length: 20.32 Å 

Width: 8.921 Å 

Breadth: 3.887 Å 

L/B Ratio: 2.278 

Cartesian coordinates:

C 7.3957 -1.7343 0.0000 C -1.3597 -0.5189 0.0000 H 7.4750 1.6859 0.0000

C 7.9185 -0.4118 0.0000 C -0.8280 0.7807 0.0000 H 5.6381 -2.9621 0.0000

C 7.0814 0.6632 0.0000 C -1.7209 1.8942 0.0000 H 5.1860 2.5878 0.0000

C 6.0498 -1.9466 0.0000 C -3.0687 1.7124 0.0000 H 3.3449 -2.0600 0.0000

C 5.1433 -0.8413 0.0000 C -2.7853 -0.7083 0.0000 H 2.9237 3.4935 0.0000

C 5.6642 0.4763 0.0000 C -3.6325 0.4027 0.0000 H 0.4665 3.1451 0.0000

C 4.7820 1.5678 0.0000 C -4.6968 -2.2092 0.0000 H -0.9016 -2.6426 0.0000

C 3.7539 -1.0368 0.0000 C -3.3522 -2.0230 0.0000 H 1.5681 -2.3059 0.0000

C 2.8794 0.0441 0.0000 C -5.5873 -1.0893 0.0000 H -1.2891 2.9065 0.0000

C 3.4067 1.3656 0.0000 C -5.0618 0.2155 0.0000 H -3.7583 2.5706 0.0000

C 2.4988 2.4831 0.0000 C -5.9557 1.3126 0.0000 H -5.1253 -3.2180 0.0000

C 1.1611 2.2913 0.0000 C -7.3137 1.1093 0.0000 H -2.6625 -2.8808 0.0000

C 1.4401 -0.1398 0.0000 C -7.8358 -0.1982 0.0000 H -5.5348 2.3296 0.0000

C 0.5930 0.9687 0.0000 C -6.9892 -1.2798 0.0000 H -8.0007 1.9619 0.0000

C -0.4709 -1.6297 0.0000 H 8.0948 -2.5770 0.0000 H -8.9210 -0.3431 0.0000

C 0.8803 -1.4462 0.0000 H 9.0048 -0.2748 0.0000 H -7.3877 -2.3007 0.0000

1058
 
Table 3.521: Table of thermodynamic data as a function of temperature for Dibenzo[b,m]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.693 490.771 490.771 ∞

100 128.290 388.802 884.789 −49.599 520.114 574.744 −300.209 

200 248.017 512.322 667.798 −31.095 504.591 635.561 −165.988 

250 317.976 575.123 642.956 −16.958 497.284 669.149 −139.808 

298.15 386.256 636.981 636.981 0.000 490.771 702.856 −123.135 

300 388.849 639.378 636.988 0.717 490.531 704.171 −122.604 

350 457.074 704.495 641.975 21.882 484.524 740.266 −110.476 

400 520.417 769.725 653.870 46.342 479.312 777.155 −101.484 

450 577.867 834.398 670.343 73.825 474.805 814.661 −94.561 

500 629.278 897.996 689.939 104.028 470.911 852.659 −89.075 

600 715.628 1020.669 734.930 171.444 464.625 929.633 −80.930 

700 784.064 1136.322 784.097 246.557 460.107 1007.522 −75.181 

800 839.067 1244.738 834.976 327.810 457.153 1085.932 −70.903 

900 883.982 1346.245 886.206 414.035 455.562 1164.621 −67.591 

1000 921.155 1441.366 937.017 504.349 455.150 1243.438 −64.949 

1100 952.247 1530.662 986.968 598.064 455.694 1322.258 −62.788 

1200 978.473 1614.675 1035.811 694.637 457.034 1400.973 −60.981 

1300 1000.749 1693.898 1083.415 793.627 458.966 1479.563 −59.448 

1400 1019.787 1768.776 1129.720 894.679 461.341 1557.991 −58.128 

1500 1036.149 1839.706 1174.709 997.496 464.066 1636.238 −56.978 

1600 1050.285 1907.040 1218.393 1101.834 466.996 1714.286 −55.965 

1700 1062.558 1971.090 1260.801 1207.491 470.046 1792.120 −55.064 

1800 1073.265 2032.134 1301.971 1314.294 473.133 1869.844 −54.260 

1900 1082.648 2090.419 1341.946 1422.100 476.221 1947.338 −53.535 

2000 1090.907 2146.166 1380.773 1530.786 479.248 2024.699 −52.879 

2100 1098.206 2199.572 1418.501 1640.249 482.127 2101.897 −52.281 

2200 1104.683 2250.813 1455.177 1750.400 484.856 2178.965 −51.734 

2300 1110.452 2300.048 1490.847 1861.162 487.430 2255.910 −51.232 

2400 1115.610 2347.419 1525.557 1972.470 489.769 2332.695 −50.769 

2500 1120.236 2393.056 1559.349 2084.266 491.885 2409.512 −50.343 

2600 1124.400 2437.075 1592.267 2196.502 493.738 2486.121 −49.946 

2700 1128.159 2479.582 1624.348 2309.133 495.333 2562.743 −49.578 

2800 1131.562 2520.673 1655.629 2422.122 496.641 2639.336 −49.236 

2900 1134.653 2560.436 1686.148 2535.435 497.628 2715.828 −48.916 

3000 1137.467 2598.950 1715.936 2649.043 498.344 2792.320 −48.618 

3100 1140.036 2636.290 1745.026 2762.920 498.701 2868.709 −48.336 

3200 1142.387 2672.523 1773.447 2877.043 498.746 2945.173 −48.074 

3300 1144.543 2707.709 1801.227 2991.391 498.458 3021.683 −47.828 

3400 1146.525 2741.907 1828.394 3105.946 497.806 3098.113 −47.596 

3500 1148.351 2775.169 1854.971 3220.691 496.796 3174.546 −47.377 

3600 1150.036 2807.543 1880.984 3335.611 495.452 3251.109 −47.171 

3700 1151.595 2839.074 1906.454 3450.694 493.738 3327.735 −46.978 

3800 1153.039 2869.804 1931.403 3565.926 491.626 3404.344 −46.795 

3900 1154.380 2899.773 1955.850 3681.298 489.161 3480.957 −46.621 

4000 1155.627 2929.015 1979.815 3796.799 486.324 3557.792 −46.459 

4100 1156.788 2957.565 2003.316 3912.421 483.076 3634.620 −46.305 

4200 1157.871 2985.454 2026.369 4028.154 479.449 3711.522 −46.159 

4300 1158.883 3012.711 2048.992 4143.992 475.425 3788.416 −46.019 

4400 1159.829 3039.364 2071.199 4259.928 471.016 3865.510 −45.888 

4500 1160.716 3065.439 2093.004 4375.956 466.237 3942.771 −45.766 

4600 1161.548 3090.959 2114.422 4492.070 461.031 4020.150 −45.649 

4700 1162.329 3115.948 2135.466 4608.264 455.413 4097.522 −45.538 

4800 1163.064 3140.427 2156.149 4724.534 449.436 4175.133 −45.434 

4900 1163.756 3164.416 2176.482 4840.876 443.017 4252.724 −45.334 

5000 1164.408 3187.933 2196.477 4957.284 436.261 4330.659 −45.241 

1059
 
3.522. Anthra[2,1-a]naphthacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 214-16-4 

Point Group: Cs 

Length: 20.78 Å 

Width: 9.024 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.303 

Cartesian coordinates:

C 7.9135 -1.2983 0.0000 C -0.6360 -0.3905 0.0000 H 7.3565 2.0813 0.0000

C 8.1802 0.1061 0.0000 C -1.6663 0.5356 0.0000 H 6.4231 -2.8342 0.0000

C 7.1621 1.0028 0.0000 C -2.2198 -2.2337 0.0000 H 4.9432 2.5402 0.0000

C 6.6375 -1.7594 0.0000 C -0.9392 -1.7922 0.0000 H 4.0098 -2.3766 0.0000

C 5.5280 -0.8448 0.0000 C -3.3158 -1.3060 0.0000 H 2.5305 2.9935 0.0000

C 5.7945 0.5585 0.0000 C -3.0429 0.0902 0.0000 H 1.5959 -1.9207 0.0000

C 4.7420 1.4618 0.0000 C -4.1079 0.9898 0.0000 H 0.1390 3.4583 0.0000

C 4.2177 -1.2995 0.0000 C -4.6331 -1.7607 0.0000 H -2.2093 2.6457 0.0000

C 3.1429 -0.3889 0.0000 C -5.7000 -0.8544 0.0000 H -2.4464 -3.3061 0.0000

C 3.4084 1.0083 0.0000 C -5.4329 0.5390 0.0000 H -0.0945 -2.4983 0.0000

C 2.3225 1.9162 0.0000 C -6.5317 1.4563 0.0000 H -3.8979 2.0713 0.0000

C 1.8010 -0.8380 0.0000 C -7.8132 0.9971 0.0000 H -4.8385 -2.8384 0.0000

C 0.7467 0.0544 0.0000 C -8.0810 -0.4012 0.0000 H -6.3161 2.5307 0.0000

C 1.0191 1.4605 0.0000 C -7.0597 -1.3011 0.0000 H -8.6576 1.6941 0.0000

C -0.0863 2.3855 0.0000 H 8.7615 -1.9909 0.0000 H -9.1232 -0.7370 0.0000

C -1.3622 1.9425 0.0000 H 9.2231 0.4395 0.0000 H -7.2558 -2.3793 0.0000

1060
 
Table 3.522: Table of thermodynamic data as a function of temperature for Anthra[2,1­

a]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.174 522.431 522.431 ∞

100 126.090 377.090 871.210 −49.412 551.961 607.762 −317.456 

200 247.196 499.578 654.825 −31.050 536.298 669.816 −174.934 

250 317.538 562.240 630.013 −16.943 528.960 704.045 −147.099 

298.15 386.054 624.043 624.043 0.000 522.431 738.375 −129.357 

300 388.654 626.439 624.050 0.717 522.191 739.713 −128.793 

350 457.011 691.536 629.035 21.875 516.179 776.456 −115.877 

400 520.419 756.763 640.927 46.335 510.965 813.993 −106.294 

450 577.901 821.438 657.398 73.818 506.459 852.147 −98.913 

500 629.332 885.040 676.993 104.023 502.567 890.793 −93.059 

600 715.723 1007.727 721.983 171.446 496.288 969.062 −84.363 

700 784.211 1123.398 771.153 246.572 491.782 1048.244 −78.219 

800 839.269 1231.838 822.035 327.842 488.845 1127.945 −73.646 

900 884.232 1333.371 873.271 414.090 487.278 1207.923 −70.105 

1000 921.441 1428.520 924.089 504.431 486.892 1288.026 −67.278 

1100 952.556 1517.845 974.049 598.176 487.466 1368.129 −64.966 

1200 978.794 1601.885 1022.902 694.780 488.838 1448.124 −63.034 

1300 1001.074 1681.134 1070.516 793.803 490.802 1527.992 −61.394 

1400 1020.109 1756.036 1116.832 894.887 493.210 1607.695 −59.983 

1500 1036.463 1826.988 1161.831 997.736 495.967 1687.215 −58.753 

1600 1050.589 1894.342 1205.526 1102.105 498.927 1766.534 −57.670 

1700 1062.850 1958.410 1247.945 1207.791 502.007 1845.636 −56.708 

1800 1073.544 2019.470 1289.124 1314.623 505.123 1924.628 −55.850 

1900 1082.913 2077.770 1329.109 1422.456 508.238 2003.387 −55.076 

2000 1091.158 2133.531 1367.947 1531.168 511.290 2082.013 −54.375 

2100 1098.444 2186.948 1405.684 1640.656 514.194 2160.473 −53.738 

2200 1104.908 2238.200 1442.369 1750.830 516.947 2238.803 −53.155 

2300 1110.665 2287.445 1478.047 1861.614 519.542 2317.009 −52.620 

2400 1115.811 2334.825 1512.766 1972.942 521.901 2395.054 −52.126 

2500 1120.427 2380.470 1546.567 2084.758 524.037 2473.130 −51.672 

2600 1124.580 2424.496 1579.491 2197.012 525.909 2550.997 −51.249 

2700 1128.330 2467.010 1611.580 2309.661 527.522 2628.876 −50.858 

2800 1131.724 2508.107 1642.869 2422.666 528.847 2706.727 −50.494 

2900 1134.806 2547.875 1673.394 2535.995 529.849 2784.475 −50.153 

3000 1137.613 2586.395 1703.189 2649.618 530.580 2862.222 −49.835 

3100 1140.174 2623.739 1732.284 2763.510 530.951 2939.867 −49.535 

3200 1142.518 2659.976 1760.711 2877.646 531.009 3017.586 −49.256 

3300 1144.668 2695.166 1788.498 2992.007 530.734 3095.351 −48.994 

3400 1146.644 2729.368 1815.670 3106.574 530.095 3173.034 −48.747 

3500 1148.464 2762.633 1842.253 3221.330 529.097 3250.722 −48.513 

3600 1150.144 2795.010 1868.271 3336.262 527.763 3328.538 −48.295 

3700 1151.698 2826.544 1893.746 3451.355 526.060 3406.417 −48.089 

3800 1153.138 2857.277 1918.699 3566.598 523.958 3484.278 −47.894 

3900 1154.474 2887.248 1943.151 3681.979 521.502 3562.145 −47.709 

4000 1155.717 2916.493 1967.120 3797.489 518.675 3640.232 −47.536 

4100 1156.874 2945.045 1990.625 3913.120 515.436 3718.312 −47.371 

4200 1157.954 2972.936 2013.683 4028.862 511.817 3796.466 −47.215 

4300 1158.962 3000.195 2036.309 4144.708 507.801 3874.611 −47.066 

4400 1159.905 3026.850 2058.520 4260.652 503.400 3952.957 −46.927 

4500 1160.789 3052.926 2080.329 4376.687 498.628 4031.469 −46.795 

4600 1161.618 3078.448 2101.751 4492.808 493.429 4110.100 −46.671 

4700 1162.397 3103.439 2122.798 4609.009 487.818 4188.722 −46.551 

4800 1163.129 3127.919 2143.484 4725.286 481.848 4267.585 −46.440 

4900 1163.819 3151.909 2163.820 4841.633 475.436 4346.426 −46.333 

5000 1164.469 3175.428 2183.818 4958.048 468.685 4425.611 −46.233 

1061
 
3.523. Benzo[b]naphtho[1,2-k]chrysene
 

Other names: 4,5-Benz-10,11-(1',2'-naphtha)chrysene 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 214-15-3 

Point Group: Cs 

Length: 20.31 Å 

Width: 8.728 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.327 

Cartesian coordinates:

C 7.5559 -1.5502 0.0000 C -1.2589 -0.9279 0.0000 H 7.4097 1.8682 0.0000

C 7.9903 -0.1953 0.0000 C -0.8203 0.4178 0.0000 H 5.8841 -2.8917 0.0000

C 7.0846 0.8217 0.0000 C -1.7770 1.4437 0.0000 H 5.0658 2.6162 0.0000

C 6.2277 -1.8512 0.0000 C -2.6311 -1.2144 0.0000 H 3.5377 -2.1435 0.0000

C 5.2489 -0.8081 0.0000 C -3.5752 -0.1936 0.0000 H 2.7488 3.3705 0.0000

C 5.6818 0.5419 0.0000 C -3.1375 1.1571 0.0000 H 0.3160 2.8550 0.0000

C 4.7309 1.5715 0.0000 C -4.1137 2.2195 0.0000 H -0.6476 -3.0198 0.0000

C 3.8774 -1.0953 0.0000 C -5.4366 1.9495 0.0000 H 1.7875 -2.5084 0.0000

C 2.9309 -0.0742 0.0000 C -4.9997 -0.4752 0.0000 H -1.4320 2.4903 0.0000

C 3.3700 1.2791 0.0000 C -5.9164 0.5899 0.0000 H -2.9771 -2.2608 0.0000

C 2.3927 2.3338 0.0000 C -7.2980 0.3192 0.0000 H -3.7478 3.2528 0.0000

C 1.0693 2.0522 0.0000 C -7.7521 -0.9835 0.0000 H -6.1786 2.7564 0.0000

C 1.5088 -0.3516 0.0000 C -6.8399 -2.0473 0.0000 H -8.0084 1.1538 0.0000

C 0.5960 0.6962 0.0000 C -5.4837 -1.7972 0.0000 H -8.8268 -1.1926 0.0000

C -0.2907 -1.9836 0.0000 H 8.3095 -2.3445 0.0000 H -7.2095 -3.0779 0.0000

C 1.0367 -1.7032 0.0000 H 9.0653 0.0128 0.0000 H -4.7545 -2.6220 0.0000

1062
 
Table 3.523: Table of thermodynamic data as a function of temperature for Benzo[b]naphtho[1,2­

k]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.670 490.854 490.854 ∞

100 127.785 385.178 881.918 −49.674 520.122 575.115 −300.403 

200 248.418 508.629 664.505 −31.175 504.595 636.303 −166.182 

250 318.811 571.567 639.596 −17.007 497.319 670.072 −140.001 

298.15 387.439 633.603 633.603 0.000 490.854 703.947 −123.326 

300 390.044 636.008 633.611 0.719 490.616 705.268 −122.795 

350 458.516 701.328 638.613 21.950 484.677 741.526 −110.664 

400 521.998 766.762 650.545 46.487 479.540 778.569 −101.669 

450 579.503 831.625 667.069 74.050 475.114 816.218 −94.742 

500 630.913 895.395 686.724 104.335 471.302 854.351 −89.252 

600 717.176 1018.360 731.842 171.911 465.176 931.570 −81.099 

700 785.486 1134.242 781.138 247.173 460.806 1009.677 −75.342 

800 840.364 1242.840 832.138 328.561 457.988 1088.285 −71.056 

900 885.163 1344.493 883.481 414.911 456.521 1167.157 −67.739 

1000 922.233 1439.732 934.395 505.337 456.221 1246.143 −65.090 

1100 953.231 1529.127 984.441 599.155 456.869 1325.121 −62.923 

1200 979.373 1613.222 1033.370 695.822 458.303 1403.985 −61.113 

1300 1001.573 1692.514 1081.053 794.899 460.321 1482.717 −59.575 

1400 1020.542 1767.450 1127.430 896.029 462.775 1561.280 −58.251 

1500 1036.842 1838.430 1172.485 998.918 465.573 1639.658 −57.097 

1600 1050.922 1905.807 1216.230 1103.323 468.569 1717.831 −56.080 

1700 1063.145 1969.894 1258.693 1209.041 471.680 1795.786 −55.177 

1800 1073.807 2030.970 1299.914 1315.901 474.824 1873.628 −54.370 

1900 1083.149 2089.284 1339.937 1423.758 477.964 1951.237 −53.642 

2000 1091.371 2145.056 1378.809 1532.493 481.038 2028.711 −52.983 

2100 1098.636 2198.483 1416.578 1642.001 483.962 2106.018 −52.383 

2200 1105.083 2249.743 1453.292 1752.193 486.733 2183.194 −51.835 

2300 1110.825 2298.995 1488.998 1862.994 489.345 2260.245 −51.331 

2400 1115.957 2346.382 1523.741 1974.338 491.720 2337.135 −50.865 

2500 1120.561 2392.033 1557.566 2086.168 493.870 2414.056 −50.438 

2600 1124.704 2436.064 1590.512 2198.435 495.755 2490.766 −50.039 

2700 1128.444 2478.582 1622.621 2311.095 497.379 2567.488 −49.670 

2800 1131.830 2519.683 1653.929 2424.112 498.715 2644.181 −49.327 

2900 1134.905 2559.455 1684.472 2537.451 499.728 2720.771 −49.005 

3000 1137.705 2597.978 1714.284 2651.083 500.468 2797.361 −48.705 

3100 1140.260 2635.325 1743.395 2764.984 500.848 2873.847 −48.423 

3200 1142.599 2671.565 1771.837 2879.128 500.914 2950.407 −48.159 

3300 1144.743 2706.758 1799.637 2993.497 500.647 3027.013 −47.913 

3400 1146.715 2740.961 1826.823 3108.071 500.015 3103.537 −47.679 

3500 1148.531 2774.228 1853.418 3222.835 499.024 3180.065 −47.459 

3600 1150.208 2806.607 1879.448 3337.773 497.697 3256.722 −47.253 

3700 1151.758 2838.143 1904.935 3452.872 496.000 3333.441 −47.059 

3800 1153.195 2868.878 1929.899 3568.121 493.904 3410.142 −46.875 

3900 1154.528 2898.850 1954.361 3683.507 491.454 3486.848 −46.700 

4000 1155.768 2928.096 1978.340 3799.023 488.631 3563.775 −46.537 

4100 1156.923 2956.649 2001.855 3914.658 485.397 3640.695 −46.382 

4200 1158.000 2984.541 2024.921 4030.405 481.783 3717.688 −46.235 

4300 1159.006 3011.802 2047.556 4146.256 477.772 3794.673 −46.095 

4400 1159.947 3038.458 2069.775 4262.204 473.375 3871.858 −45.964 

4500 1160.829 3064.535 2091.592 4378.243 468.608 3949.210 −45.840 

4600 1161.657 3090.058 2113.021 4494.368 463.412 4026.679 −45.723 

4700 1162.434 3115.049 2134.076 4610.573 457.805 4104.140 −45.611 

4800 1163.164 3139.530 2154.769 4726.853 451.839 4181.842 −45.507 

4900 1163.852 3163.521 2175.112 4843.205 445.430 4259.522 −45.406 

5000 1164.501 3187.040 2195.116 4959.623 438.683 4337.546 −45.313 

1063
 
3.524. Phenanthro[1,2-b]chrysene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 220-78-0 

Point Group: C2h 

Length: 20.30 Å 

Width: 8.728 Å 

Breadth: 3.883 Å 

L/B Ratio: 2.326 

Cartesian coordinates:

C 7.3945 -1.1842 0.0000 C -1.3883 -0.2590 0.0000 H 7.3616 2.2270 0.0000

C 7.8756 0.1407 0.0000 C -0.9029 1.0732 0.0000 H 5.6578 -2.4609 0.0000

C 6.9963 1.1937 0.0000 C -1.8385 2.1634 0.0000 H 5.0715 3.0718 0.0000

C 6.0453 -1.4307 0.0000 C -3.1721 1.9305 0.0000 H 2.6168 2.6521 0.0000

C 5.1143 -0.3622 0.0000 C -2.8173 -0.4892 0.0000 H 1.4445 -3.1862 0.0000

C 5.5991 0.9595 0.0000 C -3.6945 0.5931 0.0000 H 3.8960 -2.7600 0.0000

C 4.6768 2.0494 0.0000 C -4.6767 -2.0495 0.0000 H 0.8510 2.3484 0.0000

C 3.3366 1.8191 0.0000 C -3.3365 -1.8191 0.0000 H -0.8510 -2.3483 0.0000

C 3.6946 -0.5932 0.0000 C -5.5991 -0.9596 0.0000 H -1.4446 3.1862 0.0000

C 2.8174 0.4892 0.0000 C -5.1143 0.3621 0.0000 H -3.8961 2.7599 0.0000

C 1.8385 -2.1634 0.0000 C -6.0452 1.4307 0.0000 H -5.0714 -3.0719 0.0000

C 3.1721 -1.9305 0.0000 C -7.3946 1.1843 0.0000 H -2.6166 -2.6521 0.0000

C 0.9029 -1.0732 0.0000 C -7.8757 -0.1407 0.0000 H -5.6577 2.4609 0.0000

C 1.3883 0.2590 0.0000 C -6.9963 -1.1938 0.0000 H -8.1089 2.0140 0.0000

C 0.4723 1.3135 0.0000 H 8.1089 -2.0140 0.0000 H -8.9559 -0.3190 0.0000

C -0.4724 -1.3134 0.0000 H 8.9559 0.3190 0.0000 H -7.3616 -2.2270 0.0000

1064
 
Table 3.524: Table of thermodynamic data as a function of temperature for Phenanthro[1,2­

b]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.869 483.633 483.633 ∞

100 128.743 384.908 882.297 −49.739 512.836 567.855 −296.611 

200 248.714 508.798 664.701 −31.181 497.368 629.042 −164.286 

250 318.852 571.774 639.791 −17.004 490.100 662.802 −138.482 

298.15 387.288 633.800 633.800 0.000 483.633 696.667 −122.051 

300 389.886 636.204 633.807 0.719 483.395 697.987 −121.528 

350 458.229 701.489 638.807 21.939 477.443 734.237 −109.577 

400 521.638 766.879 650.732 46.459 472.291 771.273 −100.716 

450 579.108 831.697 667.246 74.003 467.846 808.917 −93.895 

500 630.505 895.425 686.889 104.268 464.013 847.047 −88.489 

600 716.771 1018.315 731.978 171.802 457.846 924.267 −80.463 

700 785.093 1134.136 781.243 247.025 453.436 1002.382 −74.797 

800 839.984 1242.682 832.214 328.375 450.579 1081.003 −70.581 

900 884.796 1344.291 883.528 414.687 449.075 1159.893 −67.317 

1000 921.879 1439.493 934.416 505.077 448.740 1238.901 −64.712 

1100 952.893 1528.854 984.436 598.861 449.352 1317.905 −62.581 

1200 979.051 1612.920 1033.342 695.494 450.754 1396.798 −60.800 

1300 1001.268 1692.187 1081.003 794.540 452.740 1475.561 −59.288 

1400 1020.255 1767.102 1127.359 895.640 455.165 1554.158 −57.985 

1500 1036.573 1838.063 1172.395 998.502 457.935 1632.572 −56.850 

1600 1050.670 1905.422 1216.122 1102.881 460.905 1710.782 −55.850 

1700 1062.909 1969.495 1258.569 1208.574 463.992 1788.777 −54.961 

1800 1073.586 2030.558 1299.774 1315.411 467.112 1866.659 −54.168 

1900 1082.942 2088.860 1339.782 1423.247 470.231 1944.310 −53.452 

2000 1091.177 2144.621 1378.640 1531.962 473.285 2021.827 −52.804 

2100 1098.455 2198.040 1416.397 1641.451 476.190 2099.178 −52.213 

2200 1104.913 2249.292 1453.098 1751.625 478.944 2176.398 −51.673 

2300 1110.666 2298.537 1488.793 1862.410 481.540 2253.495 −51.177 

2400 1115.808 2345.917 1523.526 1973.738 483.899 2330.431 −50.719 

2500 1120.421 2391.561 1557.340 2085.554 486.034 2407.399 −50.299 

2600 1124.572 2435.587 1590.277 2197.807 487.906 2484.156 −49.906 

2700 1128.320 2478.101 1622.377 2310.455 489.517 2560.926 −49.543 

2800 1131.713 2519.197 1653.676 2423.459 490.841 2637.667 −49.205 

2900 1134.795 2558.965 1684.211 2536.787 491.843 2714.307 −48.889 

3000 1137.600 2597.484 1714.015 2650.409 492.572 2790.945 −48.594 

3100 1140.161 2634.829 1743.119 2764.299 492.942 2867.481 −48.316 

3200 1142.505 2671.065 1771.554 2878.434 492.999 2944.091 −48.056 

3300 1144.654 2706.255 1799.348 2992.793 492.722 3020.747 −47.813 

3400 1146.630 2740.456 1826.527 3107.359 492.082 3097.322 −47.584 

3500 1148.451 2773.721 1853.116 3222.114 491.082 3173.900 −47.367 

3600 1150.131 2806.097 1879.140 3337.044 489.747 3250.608 −47.164 

3700 1151.685 2837.631 1904.621 3452.136 488.043 3327.378 −46.973 

3800 1153.125 2868.364 1929.580 3567.378 485.939 3404.131 −46.792 

3900 1154.462 2898.334 1954.038 3682.758 483.483 3480.888 −46.620 

4000 1155.705 2927.579 1978.012 3798.267 480.654 3557.867 −46.460 

4100 1156.862 2956.130 2001.522 3913.896 477.414 3634.838 −46.307 

4200 1157.942 2984.021 2024.584 4029.637 473.793 3711.884 −46.163 

4300 1158.951 3011.280 2047.214 4145.482 469.777 3788.921 −46.025 

4400 1159.894 3037.935 2069.429 4261.425 465.374 3866.158 −45.896 

4500 1160.778 3064.011 2091.242 4377.459 460.601 3943.562 −45.775 

4600 1161.608 3089.533 2112.668 4493.578 455.401 4021.084 −45.660 

4700 1162.387 3114.523 2133.719 4609.779 449.789 4098.598 −45.550 

4800 1163.119 3139.003 2154.408 4726.054 443.818 4176.352 −45.447 

4900 1163.809 3162.993 2174.748 4842.401 437.405 4254.085 −45.348 

5000 1164.459 3186.511 2194.748 4958.815 430.653 4332.162 −45.257 

1065
 
3.525. Dibenzo[c,m]picene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 13109-47-2 

Point Group: C2v 

Length: 20.17 Å 

Width: 7.967 Å 

Breadth: 3.883 Å 

L/B Ratio: 2.532 

Cartesian coordinates:

C 7.1030 -1.6736 0.0000 C -0.7196 -0.4913 0.0000 H 7.6252 1.6967 0.0000

C 7.7925 -0.4467 0.0000 C -1.4173 0.7238 0.0000 H 5.1783 -2.6488 0.0000

C 7.0955 0.7373 0.0000 C -2.8145 -1.7125 0.0000 H 5.5039 2.9043 0.0000

C 5.7296 -1.6961 0.0000 C -1.4526 -1.7127 0.0000 H 3.0184 2.8955 0.0000

C 4.9885 -0.4911 0.0000 C -3.5458 -0.4911 0.0000 H 0.8904 -2.6573 0.0000

C 5.6812 0.7329 0.0000 C -2.8527 0.7236 0.0000 H 3.3846 -2.6532 0.0000

C 4.9457 1.9611 0.0000 C -3.5902 1.9518 0.0000 H 1.2429 2.8927 0.0000

C 3.5889 1.9542 0.0000 C -4.9470 1.9577 0.0000 H -1.2448 2.8919 0.0000

C 3.5461 -0.4887 0.0000 C -4.9882 -0.4945 0.0000 H -3.3827 -2.6555 0.0000

C 2.8523 0.7255 0.0000 C -5.6817 0.7291 0.0000 H -0.8886 -2.6579 0.0000

C 1.4537 -1.7117 0.0000 C -7.0960 0.7326 0.0000 H -3.0203 2.8935 0.0000

C 2.8157 -1.7106 0.0000 C -7.7923 -0.4519 0.0000 H -5.5058 2.9006 0.0000

C 0.7200 -0.4908 0.0000 C -7.1019 -1.6784 0.0000 H -7.6263 1.6916 0.0000

C 1.4168 0.7248 0.0000 C -5.7285 -1.7000 0.0000 H -8.8871 -0.4515 0.0000

C 0.6788 1.9476 0.0000 H 7.6712 -2.6095 0.0000 H -7.6696 -2.6146 0.0000

C -0.6800 1.9471 0.0000 H 8.8874 -0.4457 0.0000 H -5.1766 -2.6523 0.0000

1066
 
Table 3.525: Table of thermodynamic data as a function of temperature for Dibenzo[c,m]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.412 479.690 479.690 ∞

100 127.782 373.816 868.655 −49.484 509.148 565.277 −295.264 

200 247.373 496.927 652.129 −31.040 493.566 627.614 −163.913 

250 317.405 559.591 627.327 −16.934 486.228 661.975 −138.309 

298.15 385.830 621.360 621.360 0.000 479.690 696.433 −122.010 

300 388.430 623.755 621.367 0.716 479.449 697.777 −121.491 

350 456.831 688.819 626.350 21.864 473.427 734.655 −109.639 

400 520.334 754.029 638.236 46.317 468.206 772.328 −100.854 

450 577.910 818.699 654.703 73.799 463.699 810.619 −94.092 

500 629.411 882.306 674.293 104.006 459.809 849.402 −88.735 

600 715.855 1005.014 719.279 171.441 453.542 927.943 −80.783 

700 784.312 1120.703 768.449 246.578 449.048 1007.396 −75.171 

800 839.302 1229.152 819.333 327.855 446.118 1087.365 −70.996 

900 884.191 1330.686 870.571 414.103 444.549 1167.612 −67.765 

1000 921.335 1425.827 921.390 504.436 444.156 1247.984 −65.187 

1100 952.400 1515.139 971.350 598.168 444.717 1328.357 −63.077 

1200 978.602 1599.164 1020.202 694.754 446.072 1408.623 −61.315 

1300 1000.859 1678.396 1067.814 793.757 448.015 1488.764 −59.818 

1400 1019.880 1753.282 1114.126 894.819 450.401 1568.742 −58.529 

1500 1036.228 1824.218 1159.122 997.644 453.134 1648.538 −57.406 

1600 1050.353 1891.556 1202.813 1101.990 456.071 1728.135 −56.417 

1700 1062.617 1955.610 1245.226 1207.653 459.128 1807.517 −55.537 

1800 1073.316 2016.657 1286.401 1314.462 462.221 1886.788 −54.752 

1900 1082.693 2074.945 1326.381 1422.272 465.313 1965.830 −54.043 

2000 1090.946 2130.695 1365.213 1530.963 468.344 2044.739 −53.402 

2100 1098.241 2184.102 1402.945 1640.429 471.227 2123.483 −52.818 

2200 1104.714 2235.345 1439.625 1750.583 473.960 2202.098 −52.283 

2300 1110.480 2284.581 1475.299 1861.349 476.536 2280.590 −51.793 

2400 1115.634 2331.953 1510.012 1972.659 478.877 2358.921 −51.340 

2500 1120.258 2377.591 1543.808 2084.458 480.996 2437.286 −50.923 

2600 1124.420 2421.611 1576.728 2196.695 482.851 2515.441 −50.535 

2700 1128.177 2464.118 1608.812 2309.328 484.448 2593.609 −50.175 

2800 1131.579 2505.210 1640.096 2422.319 485.758 2671.748 −49.841 

2900 1134.668 2544.973 1670.617 2535.634 486.747 2749.787 −49.528 

3000 1137.481 2583.489 1700.408 2649.243 487.463 2827.825 −49.236 

3100 1140.049 2620.829 1729.499 2763.122 487.822 2905.760 −48.961 

3200 1142.399 2657.062 1757.922 2877.246 487.868 2983.770 −48.704 

3300 1144.554 2692.249 1785.705 2991.595 487.581 3061.827 −48.464 

3400 1146.535 2726.447 1812.873 3106.151 486.931 3139.802 −48.236 

3500 1148.360 2759.709 1839.452 3220.897 485.922 3217.782 −48.022 

3600 1150.045 2792.083 1865.467 3335.818 484.578 3295.891 −47.821 

3700 1151.603 2823.614 1890.938 3450.902 482.866 3374.062 −47.632 

3800 1153.047 2854.345 1915.889 3566.135 480.754 3452.217 −47.453 

3900 1154.387 2884.314 1940.337 3681.507 478.290 3530.376 −47.283 

4000 1155.634 2913.556 1964.304 3797.009 475.453 3608.757 −47.125 

4100 1156.794 2942.106 1987.806 3912.631 472.207 3687.131 −46.974 

4200 1157.877 2969.995 2010.861 4028.366 468.580 3765.579 −46.831 

4300 1158.889 2997.253 2033.484 4144.204 464.557 3844.018 −46.695 

4400 1159.835 3023.906 2055.692 4260.141 460.148 3922.658 −46.567 

4500 1160.721 3049.981 2077.499 4376.169 455.370 4001.465 −46.447 

4600 1161.553 3075.501 2098.918 4492.284 450.164 4080.390 −46.333 

4700 1162.334 3100.490 2119.963 4608.478 444.547 4159.307 −46.225 

4800 1163.069 3124.969 2140.647 4724.749 438.570 4238.465 −46.123 

4900 1163.760 3148.958 2160.980 4841.091 432.152 4317.602 −46.025 

5000 1164.412 3172.476 2180.976 4957.500 425.396 4397.082 −45.935 

1067
 
3.526. Heptacene
 

Formula: C30H18 

Mass: 378.464 g/mol 

CAS Number: 258-38-8 

Point Group: D2h 

Length: 21.38 Å 

Width: 7.434 Å 

Breadth: 3.882 Å 

L/B Ratio: 2.876 

Cartesian coordinates:

C -8.5234 0.7195 0.0000 C 1.2174 0.7155 0.0000 H -7.3522 -2.5043 0.0000

C -8.5236 -0.7174 0.0000 C 1.2173 -0.7159 0.0000 H -7.3516 2.5061 0.0000

C -7.3620 -1.4084 0.0000 C 2.4527 -1.4071 0.0000 H -4.8979 -2.5057 0.0000

C -7.3617 1.4102 0.0000 C 2.4530 1.4064 0.0000 H -4.8972 2.5069 0.0000

C -6.0902 0.7222 0.0000 C 3.6531 0.7177 0.0000 H -2.4485 -2.5037 0.0000

C -6.0904 -0.7207 0.0000 C 3.6529 -0.7186 0.0000 H -2.4479 2.5042 0.0000

C -4.9056 -1.4087 0.0000 C 4.9052 -1.4098 0.0000 H -0.0003 -2.5030 0.0000

C -4.9053 1.4098 0.0000 C 4.9055 1.4086 0.0000 H 0.0003 2.5030 0.0000

C -3.6528 0.7186 0.0000 C 6.0904 0.7206 0.0000 H 2.4479 -2.5042 0.0000

C -3.6530 -0.7178 0.0000 C 6.0903 -0.7221 0.0000 H 2.4485 2.5036 0.0000

C -2.4532 -1.4065 0.0000 C 7.3616 -1.4101 0.0000 H 4.8972 -2.5069 0.0000

C -2.4528 1.4071 0.0000 C 8.5234 -0.7194 0.0000 H 4.8978 2.5057 0.0000

C -1.2171 0.7159 0.0000 C 8.5236 0.7174 0.0000 H 7.3516 -2.5061 0.0000

C -1.2172 -0.7156 0.0000 C 7.3620 1.4084 0.0000 H 9.4882 -1.2370 0.0000

C -0.0002 -1.4058 0.0000 H -9.4882 1.2371 0.0000 H 9.4885 1.2348 0.0000

C 0.0001 1.4058 0.0000 H -9.4885 -1.2347 0.0000 H 7.3522 2.5043 0.0000

1068
 
Table 3.526: Table of thermodynamic data as a function of temperature for Heptacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.187 596.905 596.905 ∞

100 125.030 361.846 857.504 −49.566 626.281 683.607 −357.072 

200 248.106 484.187 640.253 −31.213 610.608 747.204 −195.146 

250 319.271 547.147 615.305 −17.040 603.338 782.196 −163.428 

298.15 388.269 609.300 609.300 0.000 596.905 817.244 −143.175 

300 390.882 611.710 609.308 0.721 596.669 818.610 −142.530 

350 459.459 677.170 614.321 21.997 590.775 856.080 −127.760 

400 522.910 742.728 626.277 46.581 585.685 894.327 −116.785 

450 580.335 807.695 642.834 74.187 581.303 933.175 −108.318 

500 631.661 871.548 662.523 104.512 577.529 972.502 −101.595 

600 717.795 994.637 707.712 172.155 571.471 1052.099 −91.591 

700 786.040 1110.609 757.072 247.476 567.160 1132.575 −84.512 

800 840.890 1219.278 808.131 328.918 564.395 1213.542 −79.235 

900 885.678 1320.993 859.527 415.319 562.981 1294.767 −75.145 

1000 922.738 1416.286 910.489 505.797 562.732 1376.100 −71.879 

1100 953.725 1505.728 960.578 599.665 563.429 1457.421 −69.206 

1200 979.852 1589.865 1009.548 696.380 564.912 1538.622 −66.973 

1300 1002.034 1669.195 1057.269 795.504 566.977 1619.688 −65.079 

1400 1020.983 1744.165 1103.680 896.679 569.477 1700.581 −63.448 

1500 1037.261 1815.175 1148.767 999.612 572.317 1781.286 −62.029 

1600 1051.319 1882.578 1192.542 1104.058 575.354 1861.783 −60.780 

1700 1063.519 1946.688 1235.033 1209.814 578.504 1942.060 −59.671 

1800 1074.159 2007.785 1276.280 1316.709 581.684 2022.222 −58.682 

1900 1083.480 2066.117 1316.327 1424.602 584.858 2102.148 −57.791 

2000 1091.682 2121.905 1355.221 1533.368 587.965 2181.938 −56.985 

2100 1098.929 2175.348 1393.011 1642.906 590.918 2261.560 −56.252 

2200 1105.359 2226.621 1429.745 1753.127 593.718 2341.048 −55.582 

2300 1111.084 2275.885 1465.470 1863.954 596.357 2420.411 −54.968 

2400 1116.201 2323.282 1500.231 1975.323 598.757 2499.611 −54.401 

2500 1120.791 2368.943 1534.072 2087.177 600.930 2578.841 −53.881 

2600 1124.921 2412.983 1567.034 2199.466 602.838 2657.860 −53.396 

2700 1128.649 2455.509 1599.158 2312.148 604.483 2736.890 −52.947 

2800 1132.024 2496.617 1630.480 2425.184 605.839 2815.890 −52.530 

2900 1135.088 2536.396 1661.036 2538.542 606.871 2894.786 −52.140 

3000 1137.878 2574.925 1690.860 2652.193 607.628 2973.681 −51.775 

3100 1140.424 2612.277 1719.984 2766.110 608.025 3052.473 −51.433 

3200 1142.754 2648.522 1748.437 2880.270 608.108 3131.337 −51.113 

3300 1144.891 2683.719 1776.248 2994.654 607.855 3210.247 −50.813 

3400 1146.855 2717.927 1803.444 3109.243 607.238 3289.075 −50.529 

3500 1148.665 2751.198 1830.050 3224.020 606.260 3367.906 −50.262 

3600 1150.335 2783.581 1856.089 3338.971 604.946 3446.866 −50.012 

3700 1151.879 2815.120 1881.584 3454.083 603.262 3525.887 −49.776 

3800 1153.310 2845.858 1906.557 3569.343 601.177 3604.891 −49.552 

3900 1154.639 2875.833 1931.028 3684.741 598.739 3683.899 −49.339 

4000 1155.874 2905.082 1955.015 3800.268 595.927 3763.127 −49.140 

4100 1157.024 2933.638 1978.537 3915.913 592.704 3842.348 −48.951 

4200 1158.097 2961.532 2001.611 4031.670 589.099 3921.643 −48.772 

4300 1159.099 2988.795 2024.253 4147.530 585.098 4000.928 −48.601 

4400 1160.036 3015.453 2046.478 4263.488 580.710 4080.414 −48.440 

4500 1160.915 3041.532 2068.302 4379.536 575.951 4160.066 −48.288 

4600 1161.739 3067.057 2089.737 4495.669 570.764 4239.835 −48.144 

4700 1162.513 3092.050 2110.798 4611.882 565.165 4319.597 −48.006 

4800 1163.240 3116.532 2131.497 4728.170 559.206 4399.598 −47.876 

4900 1163.925 3140.525 2151.845 4844.528 552.805 4479.578 −47.752 

5000 1164.571 3164.046 2171.855 4960.953 546.065 4559.902 −47.636 

1069
 
3.527. Ovalene
 

Formula: C32H14 

Mass: 398.454 g/mol 

CAS Number: 190-26-1 

Point Group: D2h 

Length: 14.07 Å 

Width: 11.66 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.207 

Cartesian coordinates:

C -3.6537 -2.8442 0.0000 C 1.2193 1.4243 0.0000 H -4.6129 -3.3747 0.0000

C -2.4821 -3.5271 0.0000 C 1.2179 2.8399 0.0000 H -2.4715 -4.6232 0.0000

C -1.2179 -2.8399 0.0000 C 0.0034 3.5325 0.0000 H -0.0044 -4.6295 0.0000

C -0.0034 -3.5325 0.0000 C 0.0007 0.7197 0.0000 H 2.4626 -4.6279 0.0000

C 1.2125 -2.8422 0.0000 C -1.2166 1.4266 0.0000 H 4.6065 -3.3835 0.0000

C 2.4754 -3.5318 0.0000 C -1.2125 2.8422 0.0000 H -5.8350 1.2457 0.0000

C 3.6483 -2.8511 0.0000 C -2.4754 3.5318 0.0000 H -5.8373 -1.2346 0.0000

C -3.6771 -1.4074 0.0000 C -3.6483 2.8511 0.0000 H 4.6129 3.3747 0.0000

C -4.8888 0.6925 0.0000 C -3.6744 1.4144 0.0000 H 2.4714 4.6232 0.0000

C -4.8901 -0.6831 0.0000 C -2.4593 0.7127 0.0000 H 0.0044 4.6294 0.0000

C -2.4606 -0.7080 0.0000 C 2.4606 0.7080 0.0000 H -2.4626 4.6279 0.0000

C -1.2194 -1.4243 0.0000 C 2.4593 -0.7127 0.0000 H -4.6064 3.3835 0.0000

C -0.0007 -0.7197 0.0000 C 3.6745 -1.4144 0.0000 H 5.8350 -1.2457 0.0000

C 1.2166 -1.4266 0.0000 C 4.8888 -0.6924 0.0000 H 5.8373 1.2346 0.0000

C 3.6537 2.8442 0.0000 C 4.8901 0.6832 0.0000

C 2.4821 3.5271 0.0000 C 3.6771 1.4074 0.0000

1070
 
Table 3.527: Table of thermodynamic data as a function of temperature for Ovalene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −51.508 414.465 414.465 ∞

100 101.695 326.981 782.171 −45.519 438.934 479.792 −250.612 

200 228.450 434.383 580.874 −29.298 425.865 525.890 −137.346 

250 299.851 493.000 557.390 −16.098 419.822 551.594 −115.247 

298.15 368.518 551.708 551.708 0.000 414.465 577.474 −101.169 

300 371.115 553.995 551.715 0.684 414.267 578.483 −100.721 

350 439.263 616.375 556.486 20.961 409.329 606.254 −90.477 

400 502.383 679.214 567.899 44.526 405.031 634.676 −82.878 

450 559.576 741.748 583.747 71.101 401.282 663.612 −77.028 

500 610.713 803.404 602.639 100.383 397.994 692.963 −72.392 

600 696.356 922.635 646.121 165.908 392.521 752.497 −65.509 

700 763.743 1035.243 693.749 239.045 388.356 812.847 −60.654 

800 817.343 1140.858 743.109 318.199 385.366 873.694 −57.045 

900 860.595 1239.712 792.856 402.170 383.400 934.845 −54.256 

1000 895.969 1332.276 842.220 490.056 382.321 996.181 −52.034 

1100 925.231 1419.086 890.758 581.161 381.945 1057.603 −50.220 

1200 949.672 1500.671 938.219 674.942 382.148 1119.010 −48.708 

1300 970.254 1577.521 984.469 770.967 382.758 1180.396 −47.428 

1400 987.715 1650.081 1029.446 868.889 383.652 1241.727 −46.328 

1500 1002.626 1718.748 1073.131 968.425 384.764 1302.990 −45.373 

1600 1015.439 1783.875 1115.535 1069.344 385.966 1364.163 −44.534 

1700 1026.512 1845.776 1156.685 1171.455 387.195 1425.236 −43.791 

1800 1036.133 1904.728 1196.618 1274.598 388.376 1486.308 −43.131 

1900 1044.535 1960.979 1235.379 1378.641 389.487 1547.256 −42.536 

2000 1051.908 2014.748 1273.013 1483.471 390.479 1608.179 −42.000 

2100 1058.407 2066.232 1309.568 1588.993 391.272 1669.041 −41.514 

2200 1064.161 2115.604 1345.092 1695.127 391.869 1729.869 −41.071 

2300 1069.276 2163.023 1379.630 1801.804 392.273 1790.679 −40.667 

2400 1073.840 2208.629 1413.228 1908.964 392.406 1851.418 −40.294 

2500 1077.928 2252.550 1445.927 2016.556 392.288 1912.285 −39.954 

2600 1081.601 2294.900 1477.771 2124.536 391.881 1973.030 −39.638 

2700 1084.913 2335.783 1508.796 2232.865 391.194 2033.885 −39.347 

2800 1087.909 2375.294 1539.041 2341.508 390.199 2094.786 −39.078 

2900 1090.627 2413.518 1568.540 2450.437 388.866 2155.673 −38.827 

3000 1093.099 2450.534 1597.326 2559.625 387.247 2216.643 −38.594 

3100 1095.353 2486.414 1625.430 2669.050 385.255 2277.578 −38.376 

3200 1097.415 2521.223 1652.883 2778.689 382.941 2338.671 −38.174 

3300 1099.304 2555.022 1679.711 2888.527 380.286 2399.890 −37.986 

3400 1101.040 2587.866 1705.940 2998.545 377.257 2461.088 −37.809 

3500 1102.638 2619.805 1731.597 3108.730 373.863 2522.361 −37.643 

3600 1104.113 2650.889 1756.703 3219.069 370.130 2583.844 −37.490 

3700 1105.476 2681.159 1781.281 3329.549 366.022 2645.445 −37.346 

3800 1106.738 2710.657 1805.352 3440.161 361.515 2707.103 −37.211 

3900 1107.909 2739.420 1828.935 3550.894 356.651 2768.815 −37.083 

4000 1108.998 2767.484 1852.049 3661.740 351.415 2830.823 −36.966 

4100 1110.012 2794.881 1874.712 3772.691 345.767 2892.881 −36.855 

4200 1110.957 2821.641 1896.941 3883.740 339.739 2955.071 −36.751 

4300 1111.839 2847.793 1918.751 3994.880 333.317 3017.306 −36.652 

4400 1112.665 2873.363 1940.157 4106.106 326.510 3079.797 −36.561 

4500 1113.438 2898.376 1961.174 4217.411 319.337 3142.509 −36.477 

4600 1114.163 2922.857 1981.815 4328.792 311.735 3205.404 −36.398 

4700 1114.844 2946.825 2002.093 4440.242 303.726 3268.334 −36.323 

4800 1115.484 2970.303 2022.020 4551.759 295.358 3331.562 −36.254 

4900 1116.087 2993.310 2041.609 4663.338 286.548 3394.809 −36.188 

5000 1116.655 3015.864 2060.869 4774.975 277.405 3458.450 −36.129 

1071
 
3.528. Dibenzo[a,ghi]naphtho[2,1,8-cde]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 57789-81-8 

Point Group: C1 

Length: 13.80 Å 

Width: 12.80 Å 

Breadth: 5.045 Å 

L/B Ratio: 1.078 

Cartesian coordinates:

C -1.0726 -3.5637 -0.5284 C -4.4382 -1.4481 0.7589 H -5.1478 -2.2203 1.0749

C -0.2358 -2.4801 -0.1568 C -3.0883 -1.7691 0.6368 H -5.9529 0.0730 0.5399

C 1.1464 -2.7396 -0.0397 C -2.0928 2.8951 -0.3069 H -2.7747 -2.7961 0.8688

C 1.6241 -4.0695 -0.1491 C -3.5040 3.1659 -0.3278 H -5.4759 2.3788 -0.0972

C 0.7766 -5.1044 -0.4482 C -4.3988 2.1760 -0.1041 H -3.8318 4.1952 -0.5128

C -0.5862 -4.8387 -0.6710 C 0.6595 2.3511 -0.1516 H -1.5063 4.9631 -0.5744

C 2.0689 -1.6519 0.1289 C 0.1917 3.6641 -0.3359 H 0.9282 4.4800 -0.4029

C 1.5952 -0.3415 0.0711 C -1.1566 3.9352 -0.4256 H 5.4278 -1.0522 0.4896

C 0.1836 -0.0854 0.0117 C 2.5283 0.7476 0.0978 H 3.8105 -2.9343 0.3738

C -0.7313 -1.1354 0.0287 C 3.9074 0.4878 0.2382 H 2.6674 4.1595 -0.1211

C -0.2558 1.2899 -0.0808 C 4.3560 -0.8647 0.3577 H 5.0943 3.6852 0.1343

C -1.6420 1.5715 -0.1338 C 3.4691 -1.8907 0.2985 H 5.8958 1.3424 0.3685

C -2.5875 0.5121 0.0575 C 2.0860 2.0900 -0.0261 H 2.6991 -4.2546 -0.0021

C -2.1447 -0.8255 0.2254 C 3.0157 3.1205 -0.0160 H 1.1513 -6.1294 -0.5332

C -3.9624 0.8267 0.1384 C 4.3821 2.8535 0.1260 H -1.2537 -5.6564 -0.9626

C -4.8864 -0.1705 0.4776 C 4.8270 1.5562 0.2549 H -2.1389 -3.3801 -0.7189

1072
 
Table 3.528: Table of thermodynamic 

Dibenzo[a,ghi]naphtho[2,1,8-cde]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.532 

243.338 

315.645 

S ◦

0.0 

357.423 

475.155 

537.175 

− G◦−H◦(298 K) 

T

∞

843.086 

629.437 

604.744 

H◦(T) − H◦(Tr) 

−55.492 

−48.566 

−30.856 

−16.892 

Δf H◦

501.195 

528.084 

513.810 

507.134 

Δf G◦

501.195 

575.970 

629.563 

659.273 

log Kf

∞

−300.850 

−164.422 

−137.745 

298.15 385.808 598.787 598.787 0.000 501.195 689.128 −120.730 

300 

350 

400 

450 

500 

388.469 

458.433 

523.351 

582.204 

634.825 

601.182 

666.372 

731.889 

796.990 

861.109 

598.794 

603.783 

615.702 

632.235 

651.927 

0.716 

21.906 

46.475 

74.140 

104.591 

500.975 

495.501 

490.749 

486.630 

483.050 

690.292 

722.291 

755.011 

788.297 

822.035 

−120.188 

−107.794 

−98.592 

−91.501 

−85.876 

600 

700 

800 

900 

1000 

722.988 

792.483 

847.948 

892.901 

929.840 

984.966 

1101.842 

1211.418 

1313.977 

1410.027 

697.202 

746.746 

798.057 

849.747 

901.024 

172.658 

248.567 

330.689 

417.807 

509.003 

477.189 

472.857 

469.883 

468.090 

467.317 

890.413 

959.653 

1029.402 

1099.443 

1169.643 

−77.516 

−71.609 

−67.212 

−63.809 

−61.095 

1100 

1200 

1300 

1400 

1500 

960.538 

986.286 

1008.053 

1026.581 

1042.450 

1500.133 

1584.847 

1664.676 

1740.076 

1811.458 

951.436 

1000.726 

1048.758 

1095.470 

1140.845 

603.568 

700.946 

800.692 

902.448 

1005.920 

467.362 

468.084 

469.295 

470.859 

472.699 

1239.891 

1310.082 

1380.206 

1450.226 

1520.127 

−58.876 

−57.025 

−55.456 

−54.107 

−52.934 

1600 

1700 

1800 

1900 

2000 

1056.121 

1067.962 

1078.270 

1087.288 

1095.213 

1879.184 

1943.574 

2004.916 

2063.462 

2119.438 

1184.893 

1227.643 

1269.134 

1309.412 

1348.524 

1110.865 

1217.083 

1324.407 

1432.695 

1541.828 

474.676 

476.718 

478.745 

480.729 

482.615 

1589.889 

1659.499 

1729.062 

1798.452 

1867.770 

−51.903 

−50.989 

−50.175 

−49.442 

−48.780 

2100 

2200 

2300 

2400 

2500 

1102.207 

1108.407 

1113.923 

1118.850 

1123.267 

2173.047 

2224.467 

2273.862 

2321.376 

2367.141 

1386.520 

1423.448 

1459.355 

1494.289 

1528.294 

1651.706 

1762.243 

1873.365 

1985.008 

2097.118 

484.317 

485.838 

487.175 

488.251 

489.080 

1936.982 

2006.119 

2075.192 

2144.155 

2213.208 

−48.179 

−47.630 

−47.128 

−46.665 

−46.242 

2600 

2700 

2800 

2900 

3000 

1127.238 

1130.822 

1134.065 

1137.008 

1139.687 

2411.275 

2453.886 

2495.071 

2534.919 

2573.511 

1561.411 

1593.681 

1625.142 

1655.830 

1685.780 

2209.647 

2322.553 

2435.800 

2549.356 

2663.192 

489.625 

489.891 

489.850 

489.470 

488.803 

2282.099 

2351.062 

2420.040 

2488.966 

2557.943 

−45.847 

−45.483 

−45.145 

−44.830 

−44.537 

3100 

3200 

3300 

3400 

3500 

1142.131 

1144.366 

1146.416 

1148.300 

1150.035 

2610.921 

2647.218 

2682.464 

2716.716 

2750.028 

1715.023 

1743.590 

1771.509 

1798.808 

1825.512 

2777.285 

2891.612 

3006.152 

3120.889 

3235.807 

487.760 

486.390 

484.675 

482.580 

480.114 

2626.855 

2695.893 

2765.027 

2834.114 

2903.247 

−44.261 

−44.005 

−43.766 

−43.540 

−43.328 

3600 

3700 

3800 

3900 

4000 

1151.636 

1153.117 

1154.488 

1155.761 

1156.944 

2782.448 

2814.023 

2844.793 

2874.798 

2904.074 

1851.645 

1877.231 

1902.290 

1926.843 

1950.909 

3350.892 

3466.130 

3581.512 

3697.025 

3812.661 

477.303 

474.109 

470.506 

466.540 

462.191 

2972.562 

3041.974 

3111.413 

3180.886 

3250.631 

−43.130 

−42.944 

−42.768 

−42.602 

−42.448 

4100 

4200 

4300 

4400 

4500 

1158.046 

1159.074 

1160.034 

1160.932 

1161.773 

2932.656 

2960.574 

2987.859 

3014.538 

3040.637 

1974.507 

1997.653 

2020.365 

2042.658 

2064.547 

3928.411 

4044.268 

4160.224 

4276.272 

4392.408 

457.422 

452.262 

446.698 

440.739 

434.403 

3320.403 

3390.287 

3460.193 

3530.338 

3600.687 

−42.302 

−42.164 

−42.032 

−41.910 

−41.795 

4600 

4700 

4800 

4900 

5000 

1162.562 

1163.302 

1163.999 

1164.655 

1165.273 

3066.180 

3091.191 

3115.690 

3139.697 

3163.233 

2086.045 

2107.166 

2127.922 

2148.326 

2168.390 

4508.625 

4624.919 

4741.284 

4857.717 

4974.214 

427.628 

420.433 

412.871 

404.856 

396.496 

3671.196 

3741.722 

3812.530 

3883.340 

3954.533 

−41.687 

−41.584 

−41.488 

−41.396 

−41.312 

1073
 
3.529. Dibenzo[a,cd]naphtho[8,1,2,3-fghi]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 75459-08-4 

Point Group: C1 

Length: 13.79 Å 

Width: 12.80 Å 

Breadth: 5.064 Å 

L/B Ratio: 1.077 

Cartesian coordinates:

C 1.0837 -0.8868 0.0148 C -3.4519 3.7455 -0.1666 H 4.0476 2.9813 0.4886

C 2.3483 1.6724 0.1956 C -4.0647 2.5228 -0.2735 H 2.6591 5.0386 0.6779

C 2.9514 2.9238 0.4107 C -1.8934 1.4120 -0.0811 H 0.1858 4.9010 0.4219

C 2.1839 4.0671 0.5076 C -3.2965 1.3325 -0.2252 H 2.8549 -2.8142 -0.8380

C 0.7985 3.9876 0.3742 C -3.9254 0.0640 -0.3079 H 5.2851 -2.5748 -1.0984

C 0.3214 0.2775 0.0260 C -1.1156 0.2183 -0.0383 H 6.4013 -0.4087 -0.5839

C 0.9470 1.5762 0.1191 C 0.4112 -2.1590 0.1949 H 5.0218 1.5661 0.0427

C 0.1720 2.7606 0.1782 C -0.9605 -4.6243 0.4403 H -1.5773 4.8168 0.0817

C 3.1472 0.4833 -0.0184 C 0.4111 -4.5476 0.6772 H -4.0421 4.6672 -0.2001

C 2.5212 -0.7676 -0.1828 C 1.0797 -3.3443 0.5571 H -5.1516 2.4502 -0.3937

C 3.3236 -1.8466 -0.6122 C -1.6715 -3.4668 0.1477 H -5.0153 0.0173 -0.4246

C 4.6875 -1.7204 -0.7636 C -0.9969 -2.2206 0.0701 H -1.4764 -5.5890 0.5030

C 5.3140 -0.4983 -0.4938 C -1.7596 -1.0207 -0.0838 H 0.9623 -5.4507 0.9603

C 4.5479 0.5892 -0.1387 C -3.1822 -1.0904 -0.2242 H 2.1604 -3.3214 0.7530

C -1.2769 2.6899 0.0286 C -3.8176 -2.3899 -0.2502 H -4.9009 -2.4261 -0.4133

C -2.0573 3.8304 -0.0110 C -3.1014 -3.5154 -0.0635 H -3.5829 -4.5002 -0.0645

1074
 
Table 3.529: Table of thermodynamic 

Dibenzo[a,cd]naphtho[8,1,2,3-fghi]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.311 

243.294 

315.563 

S ◦

0.0 

356.550 

474.235 

536.241 

− G◦−H◦(298 K) 

T

∞

842.080 

628.480 

603.794 

H◦(T) − H◦(Tr) 

−55.444 

−48.553 

−30.849 

−16.888 

Δf H◦

512.862 

539.765 

525.485 

518.806 

Δf G◦

512.862 

587.738 

641.422 

671.178 

log Kf

∞

−306.996 

−167.519 

−140.232 

298.15 385.720 597.837 597.837 0.000 512.862 701.079 −122.824 

300 

350 

400 

450 

500 

388.381 

458.356 

523.291 

582.156 

634.788 

600.232 

665.409 

730.917 

796.012 

860.126 

597.845 

602.832 

614.750 

631.280 

650.969 

0.716 

21.902 

46.467 

74.129 

104.578 

512.642 

507.164 

502.409 

498.287 

494.704 

702.245 

734.291 

767.060 

800.394 

834.181 

−122.269 

−109.585 

−100.166 

−92.905 

−87.145 

600 

700 

800 

900 

1000 

722.962 

792.464 

847.931 

892.886 

929.826 

983.978 

1100.850 

1210.424 

1312.981 

1409.029 

696.240 

745.780 

797.088 

848.774 

900.049 

172.643 

248.549 

330.669 

417.786 

508.980 

488.841 

484.507 

481.531 

479.736 

478.962 

902.657 

971.997 

1041.845 

1111.985 

1182.285 

−78.582 

−72.530 

−68.024 

−64.537 

−61.755 

1100 

1200 

1300 

1400 

1500 

960.524 

986.273 

1008.041 

1026.570 

1042.440 

1499.135 

1583.847 

1663.674 

1739.075 

1810.456 

950.459 

999.747 

1047.778 

1094.488 

1139.861 

603.543 

700.920 

800.666 

902.421 

1005.891 

479.006 

479.726 

480.936 

482.499 

484.337 

1252.633 

1322.924 

1393.148 

1463.268 

1533.270 

−59.481 

−57.584 

−55.976 

−54.594 

−53.392 

1600 

1700 

1800 

1900 

2000 

1056.112 

1067.953 

1078.262 

1087.280 

1095.205 

1878.180 

1942.570 

2003.911 

2062.457 

2118.433 

1183.908 

1226.657 

1268.147 

1308.424 

1347.536 

1110.835 

1217.053 

1324.375 

1432.662 

1541.795 

486.313 

488.355 

490.381 

492.364 

494.249 

1603.132 

1672.843 

1742.505 

1811.996 

1881.415 

−52.336 

−51.399 

−50.565 

−49.814 

−49.136 

2100 

2200 

2300 

2400 

2500 

1102.200 

1108.400 

1113.917 

1118.845 

1123.261 

2172.041 

2223.461 

2272.856 

2320.370 

2366.134 

1385.530 

1422.457 

1458.365 

1493.298 

1527.302 

1651.672 

1762.208 

1873.329 

1984.972 

2097.081 

495.950 

497.470 

498.807 

499.882 

500.711 

1950.727 

2019.964 

2089.139 

2158.201 

2227.356 

−48.521 

−47.959 

−47.445 

−46.971 

−46.537 

2600 

2700 

2800 

2900 

3000 

1127.233 

1130.817 

1134.060 

1137.004 

1139.683 

2410.268 

2452.879 

2494.063 

2533.911 

2572.503 

1560.418 

1592.688 

1624.148 

1654.836 

1684.785 

2209.609 

2322.515 

2435.761 

2549.317 

2663.153 

501.255 

501.521 

501.480 

501.099 

500.431 

2296.347 

2365.411 

2434.490 

2503.517 

2572.594 

−46.133 

−45.761 

−45.415 

−45.092 

−44.792 

3100 

3200 

3300 

3400 

3500 

1142.127 

1144.363 

1146.413 

1148.297 

1150.032 

2609.914 

2646.210 

2681.456 

2715.708 

2749.020 

1714.028 

1742.594 

1770.513 

1797.812 

1824.515 

2777.246 

2891.572 

3006.112 

3120.849 

3235.767 

499.388 

498.018 

496.302 

494.207 

491.741 

2641.607 

2710.746 

2779.981 

2849.168 

2918.402 

−44.510 

−44.247 

−44.003 

−43.771 

−43.554 

3600 

3700 

3800 

3900 

4000 

1151.633 

1153.114 

1154.486 

1155.759 

1156.942 

2781.440 

2813.014 

2843.784 

2873.789 

2903.066 

1850.648 

1876.233 

1901.292 

1925.845 

1949.911 

3350.851 

3466.089 

3581.470 

3696.983 

3812.619 

488.929 

485.735 

482.132 

478.165 

473.817 

2987.818 

3057.330 

3126.870 

3196.445 

3266.290 

−43.351 

−43.161 

−42.981 

−42.811 

−42.652 

4100 

4200 

4300 

4400 

4500 

1158.044 

1159.072 

1160.032 

1160.930 

1161.771 

2931.647 

2959.566 

2986.851 

3013.530 

3039.629 

1973.509 

1996.655 

2019.367 

2041.659 

2063.547 

3928.369 

4044.225 

4160.181 

4276.229 

4392.365 

469.047 

463.887 

458.323 

452.363 

446.027 

3336.163 

3406.148 

3476.155 

3546.401 

3616.850 

−42.502 

−42.361 

−42.226 

−42.100 

−41.982 

4600 

4700 

4800 

4900 

5000 

1162.560 

1163.301 

1163.997 

1164.653 

1165.272 

3065.172 

3090.182 

3114.681 

3138.688 

3162.224 

2085.045 

2106.166 

2126.922 

2147.327 

2167.390 

4508.582 

4624.875 

4741.240 

4857.673 

4974.170 

439.252 

432.057 

424.494 

416.479 

408.120 

3687.460 

3758.087 

3828.996 

3899.907 

3971.201 

−41.872 

−41.766 

−41.667 

−41.573 

−41.486 

1075
 
3.530. Benzo[e]phenanthro[2,3,4,5-pqrab]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-06-8 

Point Group: C1 

Length: 14.16 Å 

Width: 12.76 Å 

Breadth: 4.942 Å 

L/B Ratio: 1.110 

Cartesian coordinates:

C 1.9684 1.8418 0.1882 C -2.3024 1.6997 -0.1248 H 5.8732 1.9514 0.1856

C 4.7778 1.9209 0.1900 C -1.6243 2.9322 0.0077 H 4.5585 4.0437 0.4590

C 4.0456 3.0836 0.3396 C -2.3335 4.1610 -0.0908 H 2.0760 3.9794 0.4423

C 2.6504 3.0466 0.3344 C -3.6669 4.1705 -0.3924 H 4.7886 -2.6484 -0.3902

C 4.1185 0.6895 0.0423 C -4.3354 2.9496 -0.6276 H 5.9555 -0.4719 -0.1387

C 2.7101 0.6463 0.0528 C -3.6741 1.7581 -0.4987 H 2.7305 -3.9459 -0.4692

C 4.2248 -1.7175 -0.2591 C -2.2090 -0.8267 0.2112 H 0.2920 3.9223 0.3085

C 4.8611 -0.5315 -0.1235 C -3.5475 -0.9828 0.5888 H -1.7883 5.0986 0.0677

C 2.7878 -1.7956 -0.2284 C -4.1401 -2.2369 0.6772 H -4.2201 5.1119 -0.4702

C 2.0322 -0.6141 -0.0721 C -3.4114 -3.3826 0.3995 H -5.3901 2.9672 -0.9217

C 2.1388 -3.0311 -0.3397 C -1.4373 -2.0042 0.0484 H -4.2155 0.8245 -0.7038

C 0.6217 -0.6723 -0.0284 C -2.0507 -3.2768 0.0978 H -4.1592 -0.1011 0.8239

C -1.5689 0.4753 0.0506 C -1.2596 -4.4587 -0.1399 H -5.1930 -2.3172 0.9678

C -0.1688 0.5333 0.0644 C 0.0757 -4.3774 -0.3231 H -3.8896 -4.3678 0.4370

C 0.5096 1.7916 0.1479 C 0.7518 -3.1051 -0.2672 H -1.7760 -5.4254 -0.1615

C -0.2217 2.9549 0.1856 C -0.0141 -1.9227 -0.1049 H 0.6795 -5.2742 -0.5033

1076
 
Table 3.530: Table of thermodynamic 

Benzo[e]phenanthro[2,3,4,5-pqrab]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.531 

243.487 

315.884 

S ◦

0.0 

359.235 

477.015 

539.079 

− G◦−H◦(298 K) 

T

∞

845.204 

631.412 

606.700 

H◦(T) − H◦(Tr) 

−55.547 

−48.597 

−30.879 

−16.905 

Δf H◦

502.804 

529.663 

515.396 

508.730 

Δf G◦

502.804 

577.367 

630.777 

660.393 

log Kf

∞

−301.579 

−164.739 

−137.979 

298.15 386.106 600.738 600.738 0.000 502.804 690.156 −120.910 

300 

350 

400 

450 

500 

388.769 

458.754 

523.665 

582.495 

635.092 

603.135 

668.373 

733.933 

799.070 

863.218 

600.745 

605.738 

617.666 

634.210 

653.913 

0.717 

21.922 

46.507 

74.187 

104.652 

502.584 

497.126 

492.390 

488.287 

484.720 

691.316 

723.216 

755.835 

789.017 

822.651 

−120.366 

−107.932 

−98.700 

−91.585 

−85.940 

600 

700 

800 

900 

1000 

723.215 

792.690 

848.148 

893.100 

930.038 

987.120 

1104.029 

1213.632 

1316.214 

1412.285 

699.213 

748.780 

800.112 

851.820 

903.115 

172.744 

248.674 

330.816 

417.955 

509.170 

478.884 

474.574 

471.620 

469.846 

469.093 

890.815 

959.838 

1029.367 

1099.185 

1169.160 

−77.551 

−71.623 

−67.209 

−63.794 

−61.069 

1100 

1200 

1300 

1400 

1500 

960.733 

986.478 

1008.239 

1026.760 

1042.621 

1502.411 

1587.141 

1666.985 

1742.399 

1813.793 

953.543 

1002.848 

1050.894 

1097.619 

1143.006 

603.754 

701.152 

800.917 

902.692 

1006.181 

469.158 

469.899 

471.129 

472.711 

474.569 

1239.182 

1309.144 

1379.038 

1448.826 

1518.495 

−58.843 

−56.984 

−55.409 

−54.055 

−52.878 

1600 

1700 

1800 

1900 

2000 

1056.284 

1068.116 

1078.416 

1087.425 

1095.342 

1881.529 

1945.929 

2007.279 

2065.833 

2121.816 

1187.065 

1229.825 

1271.327 

1311.614 

1350.734 

1111.143 

1217.377 

1324.715 

1433.017 

1542.164 

476.562 

478.620 

480.663 

482.661 

484.559 

1588.023 

1657.398 

1726.725 

1795.878 

1864.959 

−51.843 

−50.925 

−50.107 

−49.371 

−48.707 

2100 

2200 

2300 

2400 

2500 

1102.329 

1108.522 

1114.032 

1118.952 

1123.363 

2175.431 

2226.857 

2276.257 

2323.775 

2369.544 

1388.738 

1425.674 

1461.589 

1496.529 

1530.540 

1652.054 

1762.603 

1873.736 

1985.390 

2097.510 

486.274 

487.807 

489.156 

490.241 

491.081 

1933.933 

2002.830 

2071.665 

2140.387 

2209.201 

−48.103 

−47.552 

−47.048 

−46.583 

−46.158 

2600 

2700 

2800 

2900 

3000 

1127.329 

1130.908 

1134.146 

1137.085 

1139.759 

2413.682 

2456.296 

2497.484 

2537.335 

2575.929 

1563.664 

1595.939 

1627.406 

1658.099 

1688.054 

2210.048 

2322.962 

2436.218 

2549.782 

2663.626 

491.635 

491.910 

491.877 

491.505 

490.845 

2277.851 

2346.573 

2415.310 

2483.995 

2552.730 

−45.762 

−45.396 

−45.057 

−44.741 

−44.446 

3100 

3200 

3300 

3400 

3500 

1142.200 

1144.432 

1146.478 

1148.359 

1150.091 

2613.342 

2649.641 

2684.889 

2719.143 

2752.457 

1717.302 

1745.873 

1773.796 

1801.099 

1827.807 

2777.726 

2892.059 

3006.606 

3121.349 

3236.273 

489.809 

488.446 

486.737 

484.649 

482.188 

2621.400 

2690.196 

2759.087 

2827.931 

2896.822 

−44.169 

−43.912 

−43.672 

−43.445 

−43.232 

3600 

3700 

3800 

3900 

4000 

1151.690 

1153.168 

1154.537 

1155.808 

1156.989 

2784.878 

2816.454 

2847.225 

2877.232 

2906.509 

1853.944 

1879.533 

1904.596 

1929.152 

1953.221 

3351.363 

3466.607 

3581.993 

3697.511 

3813.151 

479.382 

476.194 

472.596 

468.634 

464.291 

2965.894 

3035.063 

3104.259 

3173.489 

3242.990 

−43.033 

−42.847 

−42.670 

−42.503 

−42.348 

4100 

4200 

4300 

4400 

4500 

1158.089 

1159.115 

1160.073 

1160.969 

1161.809 

2935.092 

2963.012 

2990.297 

3016.977 

3043.077 

1976.822 

1999.972 

2022.687 

2044.982 

2066.873 

3928.906 

4044.767 

4160.727 

4276.779 

4392.919 

459.526 

454.370 

448.810 

442.855 

436.522 

3312.519 

3382.159 

3451.821 

3521.723 

3591.827 

−42.201 

−42.062 

−41.930 

−41.807 

−41.692 

4600 

4700 

4800 

4900 

5000 

1162.596 

1163.336 

1164.031 

1164.686 

1165.303 

3068.621 

3093.632 

3118.132 

3142.140 

3165.676 

2088.373 

2109.497 

2130.256 

2150.662 

2170.728 

4509.139 

4625.436 

4741.805 

4858.241 

4974.741 

429.751 

422.560 

415.000 

406.989 

398.632 

3662.092 

3732.374 

3802.938 

3873.503 

3944.452 

−41.584 

−41.480 

−41.384 

−41.291 

−41.207 

1077
 
3.531. Dinaphtho[1,8-ab:8'

,1',2',3'-fghi]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-95-2 

Point Group: C1 

Length: 14.24 Å 

Width: 12.69 Å 

Breadth: 5.128 Å 

L/B Ratio: 1.122 

Cartesian coordinates:

C 2.2890 -1.6133 -0.2390 C -4.1258 -0.4579 0.2073 H -5.2832 1.9559 0.2531

C 0.8343 -1.6336 -0.1194 C -1.2717 -2.8734 0.0037 H -4.1049 4.1195 -0.0300

C 0.1320 -0.3644 -0.0193 C -1.9509 -4.0823 0.0537 H -5.2194 -0.4914 0.2860

C 0.8095 0.8478 0.0260 C -3.3478 -4.1020 0.1650 H -1.3962 -5.0261 0.0069

C 2.2604 0.8254 0.2466 C -4.0656 -2.9274 0.2201 H -3.8674 -5.0652 0.2067

C 2.9758 -0.3910 0.0100 C 0.6567 3.3151 -0.4361 H -5.1580 -2.9471 0.3052

C 0.0588 2.0688 -0.1435 C -0.0891 4.4667 -0.5608 H -2.0563 5.3668 -0.4664

C -1.3559 2.0304 -0.0771 C -1.4773 4.4393 -0.3955 H 0.4066 5.4162 -0.7901

C -2.0365 0.7846 0.0423 C 0.1606 -2.8149 -0.1168 H 1.7451 3.3741 -0.5742

C -1.3020 -0.4058 0.0199 C 4.3860 -0.4059 0.0717 H 0.7154 -3.7619 -0.2203

C -3.4672 0.7457 0.1371 C 5.0811 0.7598 0.4853 H 2.4559 2.8376 1.0013

C -4.1940 1.9974 0.1366 C 4.3764 1.8770 0.8426 H 4.8959 2.7682 1.2103

C -3.5532 3.1722 -0.0149 C 2.9725 1.9090 0.7223 H 6.1754 0.7408 0.5354

C -2.1148 3.2311 -0.1625 C 3.0039 -2.7579 -0.5272 H 6.1897 -1.5789 -0.2340

C -1.9937 -1.6519 0.0636 C 4.4123 -2.7412 -0.5579 H 4.9508 -3.6599 -0.8127

C -3.4024 -1.6814 0.1664 C 5.0940 -1.5952 -0.2473 H 2.4640 -3.6993 -0.7120

1078
 
Table 3.531: Table of thermodynamic data as a function of temperature for Dinaphtho[1,8­

ab:8'

,1',2',3'-fghi]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.534 538.722 538.722 ∞

100 115.977 355.733 842.685 −48.695 565.483 613.537 −320.472 

200 244.084 473.494 628.363 −30.974 551.220 667.305 −174.279 

250 316.879 535.737 603.574 −16.959 544.595 697.092 −145.646 

298.15 387.329 597.593 597.593 0.000 538.722 727.012 −127.367 

300 389.998 599.997 597.600 0.719 538.505 728.178 −126.784 

350 460.092 665.435 602.608 21.989 533.111 760.230 −113.456 

400 525.030 731.175 614.571 46.642 528.444 792.991 −103.552 

450 583.835 796.472 631.162 74.390 524.408 826.307 −95.913 

500 636.378 860.759 650.918 104.921 520.907 860.067 −89.849 

600 724.357 984.883 696.326 173.134 515.192 928.465 −80.828 

700 793.684 1101.957 745.999 249.171 510.989 997.704 −74.448 

800 849.008 1211.684 797.427 331.406 508.127 1067.433 −69.695 

900 893.846 1314.361 849.223 418.624 506.434 1137.441 −66.014 

1000 930.689 1410.505 900.596 509.909 505.751 1207.598 −63.077 

1100 961.304 1500.689 951.094 604.555 505.877 1277.794 −60.676 

1200 986.981 1585.466 1000.461 702.006 506.672 1347.927 −58.673 

1300 1008.686 1665.347 1048.564 801.819 507.949 1417.986 −56.974 

1400 1027.158 1740.793 1095.339 903.635 509.573 1487.936 −55.514 

1500 1042.978 1812.213 1140.772 1007.162 511.468 1557.765 −54.245 

1600 1056.605 1879.971 1184.872 1112.158 513.496 1627.449 −53.130 

1700 1068.407 1944.390 1227.671 1218.422 515.584 1696.979 −52.141 

1800 1078.680 2005.756 1269.207 1325.788 517.654 1766.459 −51.260 

1900 1087.666 2064.323 1309.525 1434.115 519.677 1835.764 −50.468 

2000 1095.562 2120.318 1348.675 1543.285 521.599 1904.995 −49.752 

2100 1102.532 2173.943 1386.706 1653.197 523.335 1974.118 −49.102 

2200 1108.708 2225.378 1423.667 1763.765 524.887 2043.164 −48.510 

2300 1114.204 2274.786 1459.605 1874.916 526.254 2112.146 −47.967 

2400 1119.112 2322.311 1494.567 1986.586 527.356 2181.016 −47.468 

2500 1123.511 2368.087 1528.598 2098.721 528.211 2249.975 −47.010 

2600 1127.467 2412.230 1561.740 2211.274 528.780 2318.771 −46.584 

2700 1131.036 2454.849 1594.033 2324.202 529.068 2387.638 −46.191 

2800 1134.266 2496.041 1625.516 2437.470 529.048 2456.519 −45.826 

2900 1137.197 2535.896 1656.225 2551.045 528.687 2525.348 −45.485 

3000 1139.865 2574.495 1686.194 2664.900 528.038 2594.227 −45.169 

3100 1142.299 2611.911 1715.456 2779.010 527.012 2663.040 −44.871 

3200 1144.525 2648.213 1744.040 2893.353 525.659 2731.979 −44.594 

3300 1146.567 2683.464 1771.976 3007.909 523.959 2801.013 −44.335 

3400 1148.443 2717.720 1799.291 3122.661 521.879 2870.000 −44.091 

3500 1150.170 2751.036 1826.010 3237.593 519.427 2939.032 −43.862 

3600 1151.765 2783.460 1852.157 3352.691 516.629 3008.246 −43.648 

3700 1153.239 2815.038 1877.756 3467.942 513.448 3077.557 −43.446 

3800 1154.605 2845.811 1902.828 3583.335 509.857 3146.894 −43.256 

3900 1155.872 2875.819 1927.393 3698.860 505.902 3216.266 −43.076 

4000 1157.050 2905.098 1951.471 3814.506 501.564 3285.908 −42.909 

4100 1158.147 2933.682 1975.081 3930.267 496.805 3355.578 −42.750 

4200 1159.170 2961.603 1998.238 4046.133 491.655 3425.359 −42.600 

4300 1160.126 2988.890 2020.960 4162.099 486.101 3495.162 −42.457 

4400 1161.020 3015.571 2043.263 4278.157 480.151 3565.204 −42.323 

4500 1161.857 3041.672 2065.161 4394.301 473.823 3635.449 −42.198 

4600 1162.643 3067.217 2086.668 4510.526 467.056 3705.854 −42.080 

4700 1163.381 3092.229 2107.798 4626.828 459.870 3776.277 −41.968 

4800 1164.074 3116.730 2128.563 4743.201 452.315 3846.981 −41.863 

4900 1164.727 3140.739 2148.976 4859.641 444.307 3917.687 −41.762 

5000 1165.343 3164.276 2169.047 4976.145 435.955 3988.775 −41.670 

1079
 
3.532. Dibenzo[a,ghi]naphtho[2,1,8-lmn]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-04-6 

Point Group: C1 

Length: 14.40 Å 

Width: 12.56 Å 

Breadth: 5.059 Å 

L/B Ratio: 1.146 

Cartesian coordinates:

C 5.0695 0.2042 -0.2551 C 0.8424 0.5043 -0.0588 H 6.1572 0.0908 -0.3276

C 4.4817 1.4081 -0.4113 C 0.2498 1.7939 -0.0964 H 5.0785 2.3052 -0.6133

C 3.0463 1.5665 -0.3129 C -1.4315 -0.5412 0.0270 H 3.0640 3.7073 -0.5439

C 2.4542 2.8084 -0.3908 C -4.2264 -0.1717 0.3211 H 1.0721 5.1146 -0.3524

C 1.0523 2.9426 -0.2470 C -1.9821 0.7475 0.1508 H -1.3718 5.3433 0.0206

C 0.4409 4.2283 -0.2207 C -1.1586 1.9284 0.0773 H 2.0988 -4.1103 0.8223

C -0.9030 4.3532 -0.0183 C -1.7237 3.2029 0.1411 H 4.5711 -4.2986 0.7156

C 4.2861 -0.9787 0.0227 C -3.1354 3.3470 0.3603 H 5.9682 -2.3169 0.2032

C 2.7114 -3.2307 0.5941 C -3.9279 2.2553 0.4530 H 0.0818 -2.7736 0.5941

C 4.0869 -3.3329 0.5351 C -3.3848 0.9287 0.3122 H -5.3009 -0.0443 0.5034

C 4.8780 -2.2151 0.2468 C -2.3227 -1.6375 -0.1639 H -3.5488 4.3583 0.4477

C 2.0811 -1.9926 0.3575 C -3.7145 -1.4487 0.0447 H -5.0066 2.3538 0.6215

C 2.8736 -0.8616 0.0785 C -4.6149 -2.5539 -0.0616 H -5.6752 -2.3869 0.1608

C 2.2406 0.4030 -0.1095 C -4.1665 -3.7819 -0.4432 H -4.8494 -4.6332 -0.5271

C 0.6596 -1.8647 0.3710 C -2.7953 -3.9592 -0.7574 H -2.4568 -4.9357 -1.1196

C 0.0277 -0.6771 0.0986 C -1.9129 -2.9286 -0.6212 H -0.8592 -3.0891 -0.8880

1080
 
Table 3.532: Table of thermodynamic 

Dibenzo[a,ghi]naphtho[2,1,8-lmn]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

114.911 

242.876 

315.745 

S ◦

0.0 

355.390 

472.284 

534.266 

− G◦−H◦(298 K) 

T

∞

839.963 

626.591 

601.887 

H◦(T) − H◦(Tr) 

−55.268 

−48.457 

−30.861 

−16.905 

Δf H◦

511.598 

538.597 

524.209 

517.525 

Δf G◦

511.598 

586.686 

640.536 

670.391 

log Kf

∞

−306.447 

−167.287 

−140.068 

298.15 386.207 595.924 595.924 0.000 511.598 700.386 −122.702 

300 

350 

400 

450 

500 

388.876 

458.954 

523.880 

582.694 

635.265 

598.321 

663.585 

729.173 

794.334 

858.502 

595.932 

600.926 

612.858 

629.409 

649.120 

0.717 

21.931 

46.526 

74.216 

104.691 

511.379 

505.929 

501.204 

497.111 

493.553 

701.555 

733.695 

766.553 

799.972 

833.842 

−122.149 

−109.496 

−100.099 

−92.856 

−87.109 

600 

700 

800 

900 

1000 

723.350 

792.811 

848.269 

893.227 

930.171 

982.432 

1099.361 

1208.980 

1311.577 

1407.661 

694.435 

744.017 

795.361 

847.082 

898.387 

172.798 

248.741 

330.895 

418.045 

509.274 

487.733 

483.435 

480.493 

478.732 

477.992 

902.476 

971.967 

1041.962 

1112.245 

1182.683 

−78.566 

−72.528 

−68.032 

−64.552 

−61.776 

1100 

1200 

1300 

1400 

1500 

960.871 

986.617 

1008.378 

1026.896 

1042.753 

1497.800 

1582.542 

1662.397 

1737.822 

1809.225 

948.825 

998.139 

1046.195 

1092.928 

1138.322 

603.872 

701.283 

801.063 

902.851 

1006.354 

478.071 

478.826 

480.069 

481.665 

483.536 

1253.166 

1323.590 

1393.942 

1464.189 

1534.315 

−59.507 

−57.613 

−56.008 

−54.628 

−53.428 

1600 

1700 

1800 

1900 

2000 

1056.411 

1068.238 

1078.532 

1087.535 

1095.446 

1876.969 

1941.377 

2002.734 

2061.294 

2117.282 

1182.389 

1225.156 

1266.664 

1306.958 

1346.084 

1111.328 

1217.575 

1324.925 

1433.238 

1542.396 

485.543 

487.613 

489.667 

491.677 

493.586 

1604.300 

1674.130 

1743.911 

1813.519 

1883.054 

−52.374 

−51.439 

−50.606 

−49.856 

−49.179 

2100 

2200 

2300 

2400 

2500 

1102.428 

1108.615 

1114.120 

1119.036 

1123.442 

2170.902 

2222.332 

2271.736 

2319.258 

2365.030 

1384.094 

1421.035 

1456.955 

1491.900 

1525.916 

1652.296 

1762.855 

1873.997 

1985.659 

2097.787 

495.311 

496.853 

498.211 

499.305 

500.153 

1952.481 

2021.831 

2091.118 

2160.292 

2229.557 

−48.564 

−48.003 

−47.490 

−47.017 

−46.583 

2600 

2700 

2800 

2900 

3000 

1127.404 

1130.978 

1134.213 

1137.148 

1139.819 

2409.171 

2451.788 

2492.978 

2532.831 

2571.428 

1559.043 

1591.323 

1622.794 

1653.491 

1683.449 

2210.333 

2323.255 

2436.517 

2550.087 

2663.938 

500.715 

500.997 

500.971 

500.606 

499.952 

2298.659 

2367.831 

2437.019 

2506.155 

2575.339 

−46.180 

−45.808 

−45.462 

−45.140 

−44.840 

3100 

3200 

3300 

3400 

3500 

1142.257 

1144.486 

1146.530 

1148.408 

1150.138 

2608.843 

2645.144 

2680.393 

2714.649 

2747.964 

1712.700 

1741.275 

1769.201 

1796.507 

1823.218 

2778.043 

2892.382 

3006.934 

3121.682 

3236.611 

498.922 

497.564 

495.861 

493.777 

491.321 

2644.460 

2713.706 

2783.047 

2852.340 

2921.680 

−44.558 

−44.296 

−44.051 

−43.820 

−43.603 

3600 

3700 

3800 

3900 

4000 

1151.734 

1153.210 

1154.578 

1155.846 

1157.026 

2780.387 

2811.964 

2842.736 

2872.743 

2902.022 

1849.358 

1874.949 

1900.014 

1924.573 

1948.644 

3351.706 

3466.954 

3582.344 

3697.866 

3813.510 

488.520 

485.336 

481.743 

477.785 

473.445 

2991.201 

3060.819 

3130.464 

3200.143 

3270.093 

−43.400 

−43.210 

−43.030 

−42.860 

−42.702 

4100 

4200 

4300 

4400 

4500 

1158.124 

1159.149 

1160.106 

1161.000 

1161.839 

2930.606 

2958.526 

2985.813 

3012.493 

3038.594 

1972.247 

1995.399 

2018.116 

2040.413 

2062.306 

3929.269 

4045.133 

4161.096 

4277.152 

4393.294 

468.683 

463.531 

457.975 

452.022 

445.693 

3340.070 

3410.159 

3480.270 

3550.620 

3621.173 

−42.552 

−42.411 

−42.276 

−42.150 

−42.033 

4600 

4700 

4800 

4900 

5000 

1162.625 

1163.363 

1164.058 

1164.712 

1165.328 

3064.138 

3089.150 

3113.650 

3137.659 

3161.196 

2083.808 

2104.934 

2125.694 

2146.102 

2166.170 

4509.518 

4625.818 

4742.189 

4858.628 

4975.130 

438.924 

431.736 

424.180 

416.170 

407.817 

3691.886 

3762.616 

3833.628 

3904.642 

3976.039 

−41.922 

−41.816 

−41.718 

−41.623 

−41.537 

1081
 
3.533. Dibenzo[a,d]coronene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-89-4 

Point Group: C2 

Length: 13.71 Å 

Width: 11.87 Å 

Breadth: 5.078 Å 

L/B Ratio: 1.155 

Cartesian coordinates:

C 1.6643 -0.0000 0.0000 C -0.4649 -1.2350 0.0891 H -2.4507 4.5771 -0.5630

C 0.2707 -0.0000 0.0000 C 0.2107 -2.4551 0.1590 H 0.0307 4.6018 -0.4300

C 0.2107 2.4550 -0.1591 C -0.5268 -3.6561 0.3494 H -5.8070 1.2137 -0.1676

C -0.4649 1.2350 -0.0891 C -1.8902 -3.6466 0.4179 H -4.5674 3.3497 -0.4366

C -1.8902 3.6466 -0.4179 C 1.6402 -2.4756 -0.0301 H -4.5674 -3.3497 0.4366

C -0.5267 3.6561 -0.3494 C 2.3500 -1.2663 -0.1800 H -5.8070 -1.2137 0.1676

C -2.6047 2.4260 -0.2887 C 3.7045 -1.3518 -0.5804 H 0.0307 -4.6018 0.4299

C -1.8920 1.2271 -0.1321 C 4.3445 -2.5611 -0.7184 H -2.4507 -4.5771 0.5630

C -4.7111 1.2309 -0.1617 C 3.6557 -3.7562 -0.4629 H 4.2627 -0.4302 -0.7948

C -4.0308 2.4027 -0.3076 C 2.3223 -3.7091 -0.1360 H 5.3930 -2.5973 -1.0319

C -4.0100 0.0000 0.0000 C 2.3500 1.2663 0.1800 H 4.1781 -4.7148 -0.5429

C -2.6098 -0.0000 0.0000 C 1.6402 2.4756 0.0301 H 1.7582 -4.6387 0.0353

C -4.0308 -2.4027 0.3076 C 2.3222 3.7091 0.1359 H 1.7582 4.6387 -0.0353

C -4.7111 -1.2309 0.1617 C 3.6557 3.7563 0.4629 H 4.1780 4.7149 0.5429

C -2.6047 -2.4260 0.2887 C 4.3444 2.5612 0.7184 H 5.3930 2.5974 1.0319

C -1.8920 -1.2271 0.1321 C 3.7044 1.3519 0.5804 H 4.2629 0.4304 0.7949

1082
 
Table 3.533: Table of thermodynamic data as a function of temperature for Dibenzo[a,d]coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.589 485.522 485.522 ∞

100 116.949 352.490 838.688 −48.620 512.358 560.737 −292.893 

200 243.584 470.443 624.838 −30.879 498.115 614.810 −160.569 

250 315.872 532.515 600.128 −16.903 491.451 644.754 −134.711 

298.15 386.036 594.167 594.167 0.000 485.522 674.833 −118.226 

300 388.697 596.563 594.174 0.717 485.303 676.006 −117.701 

350 458.669 661.789 599.166 21.918 479.840 708.234 −105.696 

400 523.593 727.338 611.091 46.499 475.101 741.183 −96.787 

450 582.446 792.468 627.633 74.176 470.994 774.695 −89.922 

500 635.063 856.612 647.333 104.639 467.425 808.659 −84.478 

600 723.211 980.511 692.628 172.730 461.588 877.484 −76.390 

700 792.686 1097.420 742.192 248.659 457.277 947.168 −70.677 

800 848.131 1207.022 793.521 330.801 454.322 1017.358 −66.425 

900 893.066 1309.601 845.227 417.936 452.546 1087.837 −63.135 

1000 929.988 1405.667 896.520 509.147 451.789 1158.474 −60.511 

1100 960.671 1495.787 946.945 603.726 451.848 1229.157 −58.367 

1200 986.406 1580.512 996.248 701.117 452.583 1299.783 −56.577 

1300 1008.162 1660.350 1044.292 800.875 453.805 1370.339 −55.060 

1400 1026.680 1735.758 1091.014 902.642 455.380 1440.792 −53.755 

1500 1042.540 1807.147 1136.398 1006.123 457.229 1511.125 −52.621 

1600 1056.203 1874.877 1180.455 1111.077 459.214 1581.318 −51.624 

1700 1068.037 1939.273 1223.213 1217.303 461.264 1651.358 −50.739 

1800 1078.339 2000.618 1264.711 1324.633 463.299 1721.350 −49.951 

1900 1087.351 2059.168 1304.996 1432.927 465.289 1791.170 −49.242 

2000 1095.271 2115.148 1344.114 1542.067 467.181 1860.918 −48.601 

2100 1102.261 2168.759 1382.115 1651.951 468.889 1930.559 −48.019 

2200 1108.457 2220.182 1419.049 1762.493 470.415 2000.124 −47.488 

2300 1113.970 2269.579 1454.961 1873.619 471.757 2069.626 −47.002 

2400 1118.894 2317.095 1489.900 1985.267 472.837 2139.016 −46.554 

2500 1123.307 2362.861 1523.909 2097.381 473.671 2208.498 −46.143 

2600 1127.276 2406.997 1557.030 2209.914 474.220 2277.817 −45.761 

2700 1130.857 2449.609 1589.304 2322.823 474.489 2347.207 −45.409 

2800 1134.098 2490.795 1620.769 2436.074 474.452 2416.613 −45.082 

2900 1137.039 2530.644 1651.460 2549.633 474.075 2485.967 −44.776 

3000 1139.716 2569.237 1681.413 2663.473 473.411 2555.371 −44.492 

3100 1142.158 2606.649 1710.659 2777.568 472.370 2624.710 −44.225 

3200 1144.392 2642.947 1739.229 2891.897 471.003 2694.176 −43.977 

3300 1146.441 2678.193 1767.151 3006.440 469.290 2763.737 −43.745 

3400 1148.323 2712.446 1794.452 3121.180 467.198 2833.250 −43.527 

3500 1150.057 2745.759 1821.159 3236.100 464.734 2902.811 −43.321 

3600 1151.657 2778.180 1847.294 3351.187 461.925 2972.552 −43.130 

3700 1153.137 2809.754 1872.882 3466.428 458.734 3042.391 −42.950 

3800 1154.507 2840.525 1897.943 3581.811 455.133 3112.257 −42.780 

3900 1155.779 2870.530 1922.498 3697.326 451.168 3182.157 −42.619 

4000 1156.962 2899.807 1946.566 3812.964 446.821 3252.329 −42.470 

4100 1158.063 2928.389 1970.166 3928.715 442.053 3322.528 −42.329 

4200 1159.090 2956.308 1993.315 4044.574 436.896 3392.838 −42.195 

4300 1160.049 2983.594 2016.028 4160.531 431.333 3463.170 −42.068 

4400 1160.946 3010.273 2038.323 4276.581 425.375 3533.742 −41.950 

4500 1161.786 3036.372 2060.213 4392.718 419.040 3604.517 −41.839 

4600 1162.575 3061.916 2081.712 4508.937 412.267 3675.453 −41.735 

4700 1163.315 3086.926 2102.834 4625.232 405.074 3746.406 −41.636 

4800 1164.011 3111.425 2123.592 4741.598 397.512 3817.640 −41.544 

4900 1164.667 3135.433 2143.998 4858.033 389.498 3888.876 −41.455 

5000 1165.284 3158.969 2164.063 4974.530 381.140 3960.495 −41.374 

1083
 
3.534. Benzo[h]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-96-3 

Point Group: C2v 

Length: 15.86 Å 

Width: 12.91 Å 

Breadth: 3.893 Å 

L/B Ratio: 1.229 

Cartesian coordinates:

C 4.9315 -2.1757 0.0000 C -0.6830 2.8002 0.0000 H 5.4785 -3.1253 0.0000

C 5.6269 -0.9710 0.0000 C 0.7225 2.7903 0.0000 H 6.7221 -0.9781 0.0000

C 4.9470 0.2389 0.0000 C 1.4143 4.0094 0.0000 H 5.5037 1.1829 0.0000

C 3.5465 0.2616 0.0000 C 0.7334 5.2159 0.0000 H 3.3910 2.4396 0.0000

C 2.8205 1.4966 0.0000 C -0.6594 5.2258 0.0000 H -3.3562 2.4873 0.0000

C 1.4557 1.5248 0.0000 C -1.3574 4.0291 0.0000 H 0.8594 -4.3385 0.0000

C -1.4340 1.5453 0.0000 C -3.5424 0.3117 0.0000 H 3.3440 -4.3557 0.0000

C -2.7991 1.5363 0.0000 C -4.9432 0.3088 0.0000 H 2.5151 3.9960 0.0000

C -0.7006 0.3005 0.0000 C -5.6401 -0.8913 0.0000 H 1.2891 6.1592 0.0000

C 0.7047 0.2906 0.0000 C -4.9618 -2.1057 0.0000 H -1.2017 6.1769 0.0000

C 1.3967 -0.9431 0.0000 C -2.8426 -0.9158 0.0000 H -2.4583 4.0314 0.0000

C 0.6887 -2.1680 0.0000 C -3.5651 -2.1318 0.0000 H -5.4864 1.2606 0.0000

C 1.4350 -3.4000 0.0000 C -2.8350 -3.3721 0.0000 H -6.7352 -0.8831 0.0000

C 2.7870 -3.4118 0.0000 C -1.4830 -3.3794 0.0000 H -5.5221 -3.0475 0.0000

C 3.5346 -2.1820 0.0000 C -0.7193 -2.1580 0.0000 H -3.4054 -4.3080 0.0000

C 2.8293 -0.9559 0.0000 C -1.4099 -0.9233 0.0000 H -0.9207 -4.3259 0.0000

1084
 
Table 3.534: Table of thermodynamic data 

Benzo[h]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

117.578 

243.704 

315.842 

S ◦

0.0 

355.467 

473.703 

535.785 

− G◦−H◦(298 K) 

T

∞

842.017 

628.087 

603.380 

H◦(T) − H◦(Tr) 

−55.688 

−48.655 

−30.877 

−16.899 

Δf H◦

492.778 

519.579 

505.373 

498.711 

Δf G◦

492.778 

567.660 

621.416 

651.196 

log Kf

∞

−296.509 

−162.294 

−136.057 

298.15 385.882 597.421 597.421 0.000 492.778 681.119 −119.327 

300 

350 

400 

450 

500 

388.539 

458.392 

523.220 

582.004 

634.581 

599.816 

665.009 

730.514 

795.596 

859.691 

597.428 

602.418 

614.336 

630.868 

650.555 

0.716 

21.907 

46.471 

74.128 

104.568 

492.558 

487.085 

482.329 

478.201 

474.609 

682.285 

714.352 

747.141 

780.495 

814.304 

−118.794 

−106.609 

−97.565 

−90.596 

−85.068 

600 

700 

800 

900 

1000 

722.710 

792.219 

847.717 

892.709 

929.684 

983.500 

1100.333 

1209.876 

1312.410 

1408.442 

695.819 

745.348 

796.643 

848.317 

899.579 

172.609 

248.490 

330.587 

417.684 

508.862 

468.722 

464.363 

461.364 

459.550 

458.760 

882.826 

952.215 

1022.116 

1092.313 

1162.670 

−76.855 

−71.054 

−66.736 

−63.395 

−60.730 

1100 

1200 

1300 

1400 

1500 

960.413 

986.187 

1007.975 

1026.520 

1042.402 

1498.535 

1583.239 

1663.060 

1738.456 

1809.834 

949.978 

999.256 

1047.277 

1093.980 

1139.345 

603.413 

700.780 

800.518 

902.267 

1005.733 

458.791 

459.502 

460.703 

462.261 

464.095 

1233.077 

1303.429 

1373.714 

1443.896 

1513.960 

−58.553 

−56.736 

−55.195 

−53.871 

−52.720 

1600 

1700 

1800 

1900 

2000 

1056.083 

1067.932 

1078.247 

1087.270 

1095.198 

1877.557 

1941.945 

2003.285 

2061.830 

2117.806 

1183.385 

1226.128 

1267.613 

1307.885 

1346.992 

1110.674 

1216.889 

1324.210 

1432.495 

1541.627 

466.068 

468.106 

470.131 

472.113 

473.997 

1583.884 

1653.657 

1723.382 

1792.935 

1862.417 

−51.707 

−50.810 

−50.010 

−49.290 

−48.640 

2100 

2200 

2300 

2400 

2500 

1102.196 

1108.399 

1113.917 

1118.846 

1123.263 

2171.413 

2222.834 

2272.228 

2319.742 

2365.507 

1384.983 

1421.906 

1457.810 

1492.740 

1526.741 

1651.504 

1762.040 

1873.161 

1984.804 

2096.913 

475.698 

477.217 

478.555 

479.629 

480.459 

1931.792 

2001.092 

2070.329 

2139.455 

2208.672 

−48.050 

−47.511 

−47.018 

−46.563 

−46.147 

2600 

2700 

2800 

2900 

3000 

1127.236 

1130.821 

1134.064 

1137.008 

1139.687 

2409.641 

2452.251 

2493.436 

2533.284 

2571.876 

1559.855 

1592.123 

1623.581 

1654.267 

1684.214 

2209.442 

2322.347 

2435.594 

2549.150 

2662.987 

481.003 

481.269 

481.228 

480.848 

480.181 

2277.726 

2346.852 

2415.994 

2485.084 

2554.224 

−45.759 

−45.402 

−45.070 

−44.760 

−44.472 

3100 

3200 

3300 

3400 

3500 

1142.131 

1144.367 

1146.418 

1148.302 

1150.037 

2609.287 

2645.584 

2680.830 

2715.082 

2748.394 

1713.455 

1742.019 

1769.937 

1797.234 

1823.936 

2777.080 

2891.406 

3005.947 

3120.684 

3235.603 

479.137 

477.768 

476.053 

473.958 

471.492 

2623.299 

2692.501 

2761.798 

2831.048 

2900.345 

−44.201 

−43.950 

−43.715 

−43.493 

−43.284 

3600 

3700 

3800 

3900 

4000 

1151.638 

1153.119 

1154.490 

1155.763 

1156.946 

2780.814 

2812.388 

2843.159 

2873.164 

2902.440 

1850.068 

1875.652 

1900.709 

1925.261 

1949.326 

3350.687 

3465.926 

3581.307 

3696.821 

3812.457 

468.681 

465.488 

461.885 

457.918 

453.571 

2969.823 

3039.398 

3109.001 

3178.638 

3248.546 

−43.090 

−42.908 

−42.735 

−42.572 

−42.421 

4100 

4200 

4300 

4400 

4500 

1158.048 

1159.076 

1160.036 

1160.934 

1161.775 

2931.022 

2958.940 

2986.225 

3012.905 

3039.004 

1972.922 

1996.068 

2018.779 

2041.071 

2062.958 

3928.207 

4044.064 

4160.020 

4276.069 

4392.205 

448.801 

443.642 

438.078 

432.119 

425.783 

3318.482 

3388.529 

3458.598 

3528.907 

3599.419 

−42.277 

−42.142 

−42.013 

−41.893 

−41.780 

4600 

4700 

4800 

4900 

5000 

1162.563 

1163.304 

1164.001 

1164.657 

1165.275 

3064.547 

3089.557 

3114.056 

3138.064 

3161.599 

2084.455 

2105.575 

2126.331 

2146.734 

2166.797 

4508.422 

4624.716 

4741.082 

4857.515 

4974.012 

419.008 

411.814 

404.251 

396.237 

387.877 

3670.091 

3740.781 

3811.752 

3882.725 

3954.081 

−41.674 

−41.573 

−41.479 

−41.390 

−41.307 

1085
 
3.535. Dinaphtho[2,1,8-fgh:7'

,8',1',2',3'-pqrst]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-98-5 

Point Group: Cs 

Length: 15.88 Å 

Width: 12.90 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.231 

Cartesian coordinates:

C 0.0898 2.5046 0.0000 C 1.1520 1.5011 0.0000 H 1.4371 4.1780 0.0000

C 0.3840 3.8566 0.0000 C 2.4701 1.8647 0.0000 H -0.3730 5.8815 0.0000

C -0.6390 4.8193 0.0000 C 0.7851 0.1057 0.0000 H -2.7597 5.1764 0.0000

C -1.9561 4.4313 0.0000 C -0.5715 -0.2967 0.0000 H -4.4397 3.4025 0.0000

C -1.2703 2.0851 0.0000 C -0.8985 -1.6647 0.0000 H -5.0214 0.9861 0.0000

C -2.2913 3.0565 0.0000 C 0.1280 -2.6259 0.0000 H -5.4417 -0.7375 0.0000

C -3.6544 2.6379 0.0000 C 3.5171 0.8894 0.0000 H -6.0354 -3.1523 0.0000

C -3.9705 1.3137 0.0000 C 5.5309 -1.0639 0.0000 H -4.2421 -4.8763 0.0000

C -2.9554 0.3125 0.0000 C 5.8597 0.2916 0.0000 H -1.8523 -4.1878 0.0000

C -1.6176 0.6962 0.0000 C 4.8709 1.2612 0.0000 H 2.7426 2.9328 0.0000

C -2.2920 -2.0676 0.0000 C 4.1957 -1.4626 0.0000 H -0.1441 -3.6937 0.0000

C -3.3054 -1.0932 0.0000 C 3.1761 -0.4801 0.0000 H 6.3251 -1.8190 0.0000

C -4.6541 -1.5063 0.0000 C 1.7995 -0.8691 0.0000 H 6.9136 0.5897 0.0000

C -4.9851 -2.8433 0.0000 C 1.4613 -2.2487 0.0000 H 5.1388 2.3238 0.0000

C -3.9747 -3.8147 0.0000 C 2.5220 -3.2289 0.0000 H 2.2387 -4.2878 0.0000

C -2.6517 -3.4312 0.0000 C 3.8202 -2.8564 0.0000 H 4.6229 -3.6028 0.0000

1086
 
Table 3.535: Table of thermodynamic data as a function of temperature for Dinaphtho[2,1,8­

fgh:7'

,8',1',2',3'-pqrst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.564 481.734 481.734 ∞

100 117.340 362.209 847.233 −48.502 508.687 556.094 −290.468 

200 242.882 480.054 633.973 −30.784 494.422 609.195 −159.102 

250 314.886 541.938 609.340 −16.851 487.715 638.663 −133.438 

298.15 384.840 603.397 603.397 0.000 481.734 668.293 −117.080 

300 387.494 605.786 603.404 0.714 481.512 669.448 −116.559 

350 457.302 670.813 608.380 21.851 475.985 701.221 −104.649 

400 522.122 736.172 620.270 46.361 471.174 733.723 −95.812 

450 580.927 801.126 636.763 73.963 466.993 766.798 −89.006 

500 633.543 865.109 656.409 104.350 463.348 800.333 −83.609 

600 721.778 988.738 701.584 172.292 457.362 868.322 −75.593 

700 791.398 1105.436 751.028 248.086 452.915 937.195 −69.933 

800 846.999 1214.876 802.244 330.106 449.839 1006.591 −65.722 

900 892.080 1317.331 853.846 417.136 447.957 1076.292 −62.465 

1000 929.132 1413.300 905.045 508.255 447.109 1146.161 −59.868 

1100 959.925 1503.344 955.386 602.754 447.088 1216.085 −57.746 

1200 985.755 1588.008 1004.612 700.075 447.753 1285.957 −55.975 

1300 1007.590 1667.797 1052.587 799.772 448.914 1355.767 −54.474 

1400 1026.175 1743.165 1099.247 901.485 450.434 1425.477 −53.184 

1500 1042.092 1814.521 1144.575 1004.918 452.236 1495.071 −52.062 

1600 1055.803 1882.224 1188.581 1109.830 454.179 1564.528 −51.076 

1700 1067.678 1946.597 1231.292 1216.018 456.191 1633.835 −50.201 

1800 1078.016 2007.923 1272.748 1323.314 458.192 1703.096 −49.422 

1900 1087.058 2066.456 1312.994 1431.578 460.151 1772.186 −48.720 

2000 1095.005 2122.421 1352.076 1540.689 462.015 1841.205 −48.086 

2100 1102.018 2176.020 1390.044 1650.548 463.697 1910.119 −47.511 

2200 1108.234 2227.432 1426.947 1761.067 465.200 1978.959 −46.985 

2300 1113.765 2276.819 1462.831 1872.172 466.521 2047.737 −46.505 

2400 1118.705 2324.327 1497.744 1983.800 467.582 2116.403 −46.061 

2500 1123.133 2370.086 1531.728 2095.896 468.397 2185.162 −45.656 

2600 1127.114 2414.215 1564.826 2208.412 468.929 2253.759 −45.278 

2700 1130.707 2456.821 1597.078 2321.306 469.183 2322.428 −44.929 

2800 1133.958 2498.002 1628.523 2434.542 469.131 2391.112 −44.606 

2900 1136.908 2537.846 1659.196 2548.087 468.741 2459.746 −44.304 

3000 1139.593 2576.435 1689.131 2661.914 468.064 2528.430 −44.023 

3100 1142.043 2613.843 1718.360 2775.998 467.012 2597.050 −43.759 

3200 1144.284 2650.137 1746.913 2890.316 465.634 2665.796 −43.514 

3300 1146.339 2685.381 1774.820 3004.849 463.910 2734.638 −43.285 

3400 1148.228 2719.631 1802.108 3119.578 461.808 2803.433 −43.069 

3500 1149.967 2752.941 1828.801 3234.489 459.335 2872.275 −42.865 

3600 1151.571 2785.359 1854.924 3349.567 456.517 2941.298 −42.676 

3700 1153.055 2816.931 1880.499 3464.800 453.317 3010.420 −42.499 

3800 1154.430 2847.700 1905.548 3580.175 449.708 3079.568 −42.331 

3900 1155.706 2877.703 1930.092 3695.682 445.736 3148.751 −42.172 

4000 1156.892 2906.978 1954.150 3811.313 441.382 3218.205 −42.025 

4100 1157.996 2935.559 1977.740 3927.058 436.608 3287.687 −41.885 

4200 1159.026 2963.476 2000.879 4042.910 431.443 3357.280 −41.753 

4300 1159.988 2990.760 2023.583 4158.861 425.875 3426.896 −41.628 

4400 1160.888 3017.438 2045.869 4274.905 419.911 3496.752 −41.511 

4500 1161.731 3043.536 2067.750 4391.037 413.570 3566.810 −41.402 

4600 1162.522 3069.078 2089.241 4507.250 406.791 3637.029 −41.299 

4700 1163.264 3094.088 2110.356 4623.540 399.593 3707.266 −41.201 

4800 1163.963 3118.586 2131.106 4739.901 392.027 3777.784 −41.110 

4900 1164.620 3142.593 2151.505 4856.331 384.008 3848.304 −41.023 

5000 1165.240 3166.128 2171.563 4972.824 375.645 3919.208 −40.943 

1087
 
3.536. Pyreno[5,4,3,2,1-pqrst]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-11-5 

Point Group: C1 

Length: 15.86 Å 

Width: 12.86 Å 

Breadth: 4.951 Å 

L/B Ratio: 1.234 

Cartesian coordinates:

C 2.3756 -4.0928 -0.2618 C -0.7444 3.9401 -0.2938 H -5.3040 -3.0290 1.0868

C 1.3520 -3.1220 -0.2886 C 0.3034 2.9541 -0.1247 H -7.0033 -1.2966 0.5494

C 1.6633 -1.7606 -0.1069 C -3.1770 -0.5127 0.1325 H -6.2649 0.9849 -0.1185

C 3.0221 -1.3805 0.0668 C -4.1499 0.4957 -0.0471 H -2.9106 -2.5607 0.8322

C 4.0060 -2.3567 0.0973 C -3.7561 1.8383 -0.2903 H -4.5297 2.6013 -0.4435

C 3.6824 -3.7109 -0.0615 C -5.5313 0.1939 0.0763 H -2.8279 4.3133 -0.5167

C 0.6096 -0.7865 -0.0974 C -5.9395 -1.0586 0.4506 H -0.4494 4.9941 -0.3531

C -0.7315 -1.1796 -0.1912 C -4.9753 -2.0451 0.7359 H 1.8832 4.4033 0.0202

C -0.9954 -2.5572 -0.4774 C -3.6391 -1.7773 0.5828 H 4.2370 3.8341 0.3592

C -0.0077 -3.4892 -0.5204 C 2.3214 0.9994 0.1088 H 6.0279 2.1201 0.5581

C 0.9558 0.6009 -0.0191 C 2.6460 2.3716 0.1523 H 5.4702 -0.3014 0.4193

C -0.0509 1.5640 -0.1089 C 1.6133 3.3398 0.0156 H -0.2363 -4.5384 -0.7409

C -1.4245 1.1613 -0.1527 C 3.3610 0.0325 0.1886 H -2.0287 -2.8674 -0.6849

C -1.7829 -0.1948 -0.0714 C 4.6700 0.4518 0.3523 H 5.0547 -2.0544 0.2433

C -2.4294 2.1790 -0.2740 C 4.9839 1.8183 0.4239 H 4.4801 -4.4603 -0.0309

C -2.0337 3.5700 -0.3791 C 3.9947 2.7662 0.3175 H 2.1165 -5.1484 -0.4013

1088
 
Table 3.536: Table of thermodynamic data as a function of temperature for Pyreno[5,4,3,2,1­

pqrst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.501 512.786 512.786 ∞

100 116.126 357.924 843.782 −48.586 539.656 587.492 −306.868 

200 243.500 475.555 629.991 −30.887 525.371 641.044 −167.420 

250 315.976 537.631 605.272 −16.910 518.708 670.732 −140.139 

298.15 386.212 599.309 599.309 0.000 512.786 700.564 −122.733 

300 388.874 601.706 599.316 0.717 512.567 701.727 −122.179 

350 458.843 666.960 604.310 21.928 507.114 733.698 −109.496 

400 523.729 732.530 616.240 46.516 502.382 766.388 −100.078 

450 582.533 797.673 632.787 74.199 498.281 799.640 −92.818 

500 635.108 861.823 652.493 104.665 494.715 833.344 −87.057 

600 723.201 985.726 697.797 172.757 488.879 901.647 −78.494 

700 792.660 1102.631 747.367 248.685 484.567 970.810 −72.441 

800 848.111 1212.230 798.700 330.824 481.610 1040.479 −67.935 

900 893.060 1314.807 850.410 417.958 479.832 1110.437 −64.447 

1000 929.999 1410.874 901.705 509.169 479.076 1180.553 −61.665 

1100 960.696 1500.996 952.132 603.750 479.136 1250.716 −59.390 

1200 986.442 1585.723 1001.437 701.144 479.874 1320.820 −57.493 

1300 1008.206 1665.564 1049.483 800.906 481.100 1390.856 −55.884 

1400 1026.729 1740.976 1096.207 902.677 482.679 1460.786 −54.501 

1500 1042.593 1812.368 1141.592 1006.163 484.534 1530.598 −53.299 

1600 1056.258 1880.102 1185.651 1111.123 486.525 1600.268 −52.242 

1700 1068.092 1944.501 1228.411 1217.354 488.580 1669.786 −51.305 

1800 1078.394 2005.850 1269.911 1324.690 490.620 1739.255 −50.471 

1900 1087.404 2064.402 1310.197 1432.990 492.616 1808.551 −49.720 

2000 1095.323 2120.385 1349.317 1542.134 494.513 1877.776 −49.041 

2100 1102.311 2173.998 1387.320 1652.023 496.225 1946.893 −48.425 

2200 1108.505 2225.423 1424.255 1762.570 497.756 2015.934 −47.863 

2300 1114.016 2274.822 1460.170 1873.702 499.104 2084.912 −47.349 

2400 1118.938 2322.340 1495.110 1985.354 500.188 2153.778 −46.875 

2500 1123.349 2368.109 1529.120 2097.472 501.026 2222.735 −46.441 

2600 1127.317 2412.246 1562.242 2210.009 501.579 2291.529 −46.036 

2700 1130.896 2454.859 1594.518 2322.923 501.853 2360.394 −45.664 

2800 1134.135 2496.047 1625.984 2436.177 501.819 2429.275 −45.318 

2900 1137.074 2535.897 1656.677 2549.740 501.446 2498.103 −44.995 

3000 1139.749 2574.492 1686.631 2663.583 500.785 2566.982 −44.694 

3100 1142.190 2611.904 1715.878 2777.682 499.748 2635.796 −44.412 

3200 1144.423 2648.203 1744.449 2892.014 498.384 2704.736 −44.149 

3300 1146.470 2683.451 1772.372 3006.560 496.674 2773.771 −43.904 

3400 1148.351 2717.705 1799.674 3121.302 494.585 2842.759 −43.673 

3500 1150.084 2751.018 1826.382 3236.225 492.124 2911.793 −43.455 

3600 1151.683 2783.439 1852.519 3351.315 489.317 2981.009 −43.252 

3700 1153.161 2815.015 1878.107 3466.558 486.128 3050.322 −43.062 

3800 1154.531 2845.786 1903.169 3581.943 482.530 3119.661 −42.882 

3900 1155.802 2875.792 1927.725 3697.461 478.567 3189.035 −42.711 

4000 1156.983 2905.070 1951.794 3813.101 474.223 3258.681 −42.553 

4100 1158.083 2933.652 1975.395 3928.855 469.457 3328.353 −42.403 

4200 1159.109 2961.572 1998.544 4044.715 464.301 3398.137 −42.261 

4300 1160.068 2988.857 2021.259 4160.674 458.740 3467.943 −42.126 

4400 1160.964 3015.537 2043.554 4276.726 452.785 3537.989 −42.000 

4500 1161.804 3041.637 2065.445 4392.865 446.451 3608.238 −41.882 

4600 1162.592 3067.181 2086.945 4509.085 439.680 3678.647 −41.771 

4700 1163.331 3092.192 2108.068 4625.382 432.488 3749.073 −41.665 

4800 1164.027 3116.691 2128.826 4741.750 424.928 3819.781 −41.567 

4900 1164.682 3140.699 2149.233 4858.186 416.916 3890.490 −41.472 

5000 1165.299 3164.235 2169.298 4974.685 408.560 3961.583 −41.386 

1089
 
3.537. Dinaphtho[2,1,8-fgh:3'

,2',1',8',7'-rstuv]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-93-0 

Point Group: Cs 

Length: 15.88 Å 

Width: 12.88 Å 

Breadth: 3.893 Å 

L/B Ratio: 1.233 

Cartesian coordinates:

C 3.1062 1.1843 0.0000 C -3.2300 -0.2148 0.0000 H 3.6395 2.1491 0.0000

C 1.7683 -1.3040 0.0000 C -4.6284 -0.2907 0.0000 H 1.6692 -3.4642 0.0000

C 1.0821 -2.5315 0.0000 C -5.2720 -1.5194 0.0000 H -3.1904 4.4195 0.0000

C -2.5331 1.0558 0.0000 C -4.5389 -2.7011 0.0000 H -4.3632 2.2227 0.0000

C -2.6235 3.4816 0.0000 C -2.4793 -1.4109 0.0000 H 2.6931 3.6834 0.0000

C -3.2636 2.2796 0.0000 C -3.1434 -2.6597 0.0000 H 1.3732 5.7886 0.0000

C -1.1988 3.5429 0.0000 C -2.3617 -3.8732 0.0000 H -1.1140 5.7123 0.0000

C 1.5930 3.6382 0.0000 C -1.0122 -3.8339 0.0000 H -5.2102 0.6438 0.0000

C 0.8466 4.8286 0.0000 C -0.3029 -2.5763 0.0000 H -6.3664 -1.5590 0.0000

C -0.5258 4.7877 0.0000 C -1.0455 -1.3655 0.0000 H -5.0549 -3.6679 0.0000

C 0.9665 2.4046 0.0000 C 3.8707 -0.0239 0.0000 H -2.8994 -4.8284 0.0000

C -0.4556 2.3455 0.0000 C 3.2140 -1.2669 0.0000 H -0.4194 -4.7559 0.0000

C -1.1411 1.0900 0.0000 C 3.9867 -2.4488 0.0000 H 3.4635 -3.4172 0.0000

C -0.3747 -0.1327 0.0000 C 5.3609 -2.3882 0.0000 H 5.9541 -3.3085 0.0000

C 1.0398 -0.0965 0.0000 C 6.0146 -1.1439 0.0000 H 7.1089 -1.1105 0.0000

C 1.7401 1.1640 0.0000 C 5.2832 0.0210 0.0000 H 5.7865 0.9945 0.0000

1090
 
Table 3.537: Table of thermodynamic data as a function of temperature for Dinaphtho[2,1,8­

fgh:3'

,2',1',8',7'-rstuv]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.685 481.956 481.956 ∞

100 117.771 362.337 848.443 −48.611 508.801 556.196 −290.521 

200 243.441 480.559 634.744 −30.837 494.591 609.263 −159.120 

250 315.422 542.565 610.070 −16.876 487.912 638.702 −133.447 

298.15 385.381 604.119 604.119 0.000 481.956 668.300 −117.081 

300 388.036 606.511 604.126 0.715 481.735 669.454 −116.560 

350 457.860 671.623 609.109 21.880 476.236 701.188 −104.644 

400 522.691 737.057 621.014 46.418 471.454 733.648 −95.803 

450 581.497 802.078 637.526 74.048 467.300 766.677 −88.992 

500 634.104 866.121 657.194 104.464 463.684 800.163 −83.591 

600 722.302 989.849 702.415 172.460 457.752 868.046 −75.569 

700 791.877 1106.625 751.905 248.304 453.356 936.803 −69.904 

800 847.433 1216.126 803.164 330.370 450.326 1006.078 −65.689 

900 892.473 1318.629 854.806 417.441 448.485 1075.651 −62.428 

1000 929.486 1414.638 906.040 508.597 447.673 1145.388 −59.828 

1100 960.247 1504.714 956.414 603.130 447.686 1215.176 −57.703 

1200 986.047 1589.405 1005.670 700.482 448.382 1284.911 −55.930 

1300 1007.855 1669.215 1053.672 800.207 449.571 1354.579 −54.427 

1400 1026.417 1744.603 1100.357 901.945 451.117 1424.146 −53.134 

1500 1042.313 1815.974 1145.707 1005.401 452.941 1493.596 −52.011 

1600 1056.006 1883.692 1189.733 1110.334 454.906 1562.907 −51.023 

1700 1067.864 1948.076 1232.463 1216.542 456.937 1632.066 −50.146 

1800 1078.187 2009.412 1273.937 1323.856 458.956 1701.179 −49.366 

1900 1087.216 2067.954 1314.198 1432.136 460.932 1770.119 −48.663 

2000 1095.150 2123.927 1353.296 1541.262 462.810 1838.989 −48.028 

2100 1102.153 2177.532 1391.278 1651.135 464.507 1907.752 −47.452 

2200 1108.359 2228.951 1428.193 1761.667 466.022 1976.440 −46.926 

2300 1113.881 2278.343 1464.089 1872.784 467.356 2045.065 −46.444 

2400 1118.813 2325.856 1499.013 1984.423 468.427 2113.580 −46.000 

2500 1123.234 2371.619 1533.007 2096.529 469.253 2182.185 −45.593 

2600 1127.209 2415.752 1566.115 2209.055 469.795 2250.629 −45.215 

2700 1130.795 2458.362 1598.377 2321.958 470.058 2319.143 −44.866 

2800 1134.041 2499.546 1629.830 2435.203 470.015 2387.674 −44.542 

2900 1136.986 2539.393 1660.511 2548.756 469.632 2456.153 −44.239 

3000 1139.667 2577.984 1690.454 2662.591 468.963 2524.682 −43.958 

3100 1142.113 2615.394 1719.690 2776.682 467.918 2593.147 −43.693 

3200 1144.350 2651.691 1748.251 2891.007 466.547 2661.738 −43.448 

3300 1146.401 2686.936 1776.165 3005.546 464.830 2730.425 −43.218 

3400 1148.286 2721.188 1803.458 3120.281 462.733 2799.064 −43.001 

3500 1150.022 2754.499 1830.157 3235.198 460.266 2867.750 −42.798 

3600 1151.624 2786.919 1856.285 3350.281 457.453 2936.618 −42.608 

3700 1153.106 2818.493 1881.866 3465.519 454.259 3005.583 −42.430 

3800 1154.478 2849.263 1906.921 3580.899 450.655 3074.575 −42.262 

3900 1155.751 2879.268 1931.470 3696.411 446.687 3143.601 −42.103 

4000 1156.935 2908.544 1955.532 3812.046 442.338 3212.899 −41.955 

4100 1158.038 2937.125 1979.126 3927.795 437.567 3282.224 −41.815 

4200 1159.066 2965.044 2002.269 4043.651 432.407 3351.661 −41.683 

4300 1160.026 2992.328 2024.978 4159.606 426.842 3421.120 −41.558 

4400 1160.925 3019.007 2047.268 4275.654 420.882 3490.819 −41.440 

4500 1161.766 3045.106 2069.153 4391.789 414.545 3560.720 −41.331 

4600 1162.555 3070.649 2090.648 4508.006 407.770 3630.782 −41.228 

4700 1163.296 3095.659 2111.766 4624.299 400.575 3700.862 −41.130 

4800 1163.993 3120.158 2132.520 4740.664 393.012 3771.223 −41.038 

4900 1164.650 3144.166 2152.921 4857.096 384.996 3841.586 −40.951 

5000 1165.268 3167.701 2172.982 4973.592 376.636 3912.332 −40.871 

1091
 
3.538. Benzo[e]phenanthro[1,10,9,8-opqra]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-99-6 

Point Group: Cs 

Length: 15.90 Å 

Width: 12.89 Å 

Breadth: 3.891 Å 

L/B Ratio: 1.234 

Cartesian coordinates:

C 2.7205 1.7809 0.0000 C -1.9099 -2.2940 0.0000 H 2.9640 2.8561 0.0000

C 2.1378 -0.9911 0.0000 C -2.1701 -3.6460 0.0000 H 2.6478 -3.0815 0.0000

C 1.8294 -2.3432 0.0000 C -1.1181 -4.5897 0.0000 H -4.2255 3.1404 0.0000

C -3.4113 2.4050 0.0000 C 0.1834 -4.1752 0.0000 H 1.6249 4.0668 0.0000

C -2.0847 2.8413 0.0000 C -2.6615 0.0835 0.0000 H -0.2275 5.7195 0.0000

C 0.5837 3.7089 0.0000 C -3.7120 1.0400 0.0000 H -2.5962 4.9595 0.0000

C -0.4747 4.6528 0.0000 C -5.0694 0.5887 0.0000 H -3.2145 -3.9948 0.0000

C -1.7715 4.2378 0.0000 C -5.3536 -0.7436 0.0000 H -1.3646 -5.6566 0.0000

C -1.0268 1.8922 0.0000 C -4.3094 -1.7019 0.0000 H 1.0056 -4.8995 0.0000

C -1.3226 0.5176 0.0000 C -2.9920 -1.3135 0.0000 H -5.8703 1.3369 0.0000

C -0.2439 -0.4530 0.0000 C 3.7989 0.8342 0.0000 H -6.3906 -1.0953 0.0000

C 1.0887 -0.0283 0.0000 C 3.5197 -0.5426 0.0000 H -4.5577 -2.7746 0.0000

C 1.4175 1.3812 0.0000 C 4.5900 -1.4573 0.0000 H 4.3621 -2.5342 0.0000

C 0.3308 2.3590 0.0000 C 5.8951 -1.0113 0.0000 H 6.7218 -1.7291 0.0000

C 0.4944 -2.7842 0.0000 C 6.1704 0.3630 0.0000 H 7.2101 0.7064 0.0000

C -0.5543 -1.8347 0.0000 C 5.1370 1.2760 0.0000 H 5.3469 2.3517 0.0000

1092
 
Table 3.538: Table of thermodynamic 

Benzo[e]phenanthro[1,10,9,8-opqra]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

119.395 

245.048 

316.876 

S ◦

0.0 

367.236 

486.632 

548.979 

− G◦−H◦(298 K) 

T

∞

856.469 

641.534 

616.753 

H◦(T) − H◦(Tr) 

−56.158 

−48.923 

−30.980 

−16.943 

Δf H◦

537.784 

564.317 

550.276 

543.673 

Δf G◦

537.784 

611.221 

663.733 

692.860 

log Kf

∞

−319.263 

−173.346 

−144.762 

298.15 386.720 610.778 610.778 0.000 537.784 722.143 −126.514 

300 

350 

400 

450 

500 

389.371 

459.105 

523.858 

582.591 

635.126 

613.179 

678.490 

744.085 

809.239 

873.393 

610.786 

615.784 

627.723 

644.279 

663.993 

0.718 

21.947 

46.545 

74.232 

104.700 

537.566 

532.131 

527.409 

523.312 

519.748 

723.284 

754.680 

786.792 

819.466 

852.591 

−125.932 

−112.627 

−102.742 

−95.119 

−89.068 

600 

700 

800 

900 

1000 

723.187 

792.638 

848.085 

893.033 

929.971 

997.296 

1114.198 

1223.794 

1326.368 

1422.432 

709.309 

758.887 

810.226 

861.939 

913.237 

172.792 

248.718 

330.854 

417.986 

509.195 

513.912 

509.598 

506.638 

504.858 

504.099 

919.738 

987.744 

1056.256 

1125.059 

1194.019 

−80.069 

−73.705 

−68.965 

−65.295 

−62.368 

1100 

1200 

1300 

1400 

1500 

960.668 

986.415 

1008.179 

1026.703 

1042.568 

1512.551 

1597.276 

1677.115 

1752.525 

1823.915 

963.667 

1012.973 

1061.020 

1107.745 

1153.131 

603.773 

701.163 

800.923 

902.691 

1006.175 

504.157 

504.891 

506.115 

507.691 

509.543 

1263.025 

1331.975 

1400.855 

1469.630 

1538.287 

−59.975 

−57.978 

−56.286 

−54.831 

−53.567 

1600 

1700 

1800 

1900 

2000 

1056.234 

1068.069 

1078.372 

1087.384 

1095.303 

1891.648 

1956.045 

2017.392 

2075.944 

2131.925 

1197.190 

1239.950 

1281.451 

1321.737 

1360.857 

1111.132 

1217.361 

1324.695 

1432.992 

1542.135 

511.532 

513.585 

515.623 

517.616 

519.511 

1606.803 

1675.166 

1743.481 

1811.623 

1879.693 

−52.456 

−51.471 

−50.593 

−49.804 

−49.092 

2100 

2200 

2300 

2400 

2500 

1102.293 

1108.488 

1114.000 

1118.923 

1123.335 

2185.538 

2236.962 

2286.360 

2333.878 

2379.645 

1398.860 

1435.795 

1471.709 

1506.649 

1540.660 

1652.022 

1762.567 

1873.697 

1985.348 

2097.464 

521.222 

522.751 

524.097 

525.180 

526.016 

1947.656 

2015.543 

2083.367 

2151.080 

2218.883 

−48.444 

−47.854 

−47.314 

−46.816 

−46.360 

2600 

2700 

2800 

2900 

3000 

1127.303 

1130.883 

1134.123 

1137.063 

1139.739 

2423.782 

2466.395 

2507.582 

2547.432 

2586.026 

1573.782 

1606.057 

1637.523 

1668.216 

1698.170 

2210.000 

2322.912 

2436.165 

2549.727 

2663.569 

526.568 

526.840 

526.805 

526.431 

525.769 

2286.523 

2354.235 

2421.962 

2489.637 

2557.362 

−45.936 

−45.544 

−45.181 

−44.842 

−44.527 

3100 

3200 

3300 

3400 

3500 

1142.180 

1144.413 

1146.461 

1148.343 

1150.076 

2623.438 

2659.737 

2694.984 

2729.238 

2762.551 

1727.417 

1755.988 

1783.911 

1811.213 

1837.920 

2777.667 

2891.998 

3006.543 

3121.284 

3236.207 

524.731 

523.366 

521.655 

519.564 

517.103 

2625.023 

2692.809 

2760.691 

2828.526 

2896.407 

−44.230 

−43.955 

−43.697 

−43.454 

−43.226 

3600 

3700 

3800 

3900 

4000 

1151.675 

1153.153 

1154.523 

1155.795 

1156.976 

2794.972 

2826.547 

2857.318 

2887.324 

2916.601 

1864.057 

1889.645 

1914.707 

1939.263 

1963.332 

3351.295 

3466.538 

3581.922 

3697.439 

3813.078 

514.295 

511.106 

507.506 

503.543 

499.198 

2964.469 

3032.629 

3100.816 

3169.036 

3237.529 

−43.012 

−42.812 

−42.623 

−42.444 

−42.277 

4100 

4200 

4300 

4400 

4500 

1158.077 

1159.103 

1160.062 

1160.959 

1161.799 

2945.184 

2973.103 

3000.389 

3027.068 

3053.168 

1986.932 

2010.081 

2032.796 

2055.091 

2076.981 

3928.831 

4044.691 

4160.650 

4276.701 

4392.840 

494.431 

489.275 

483.714 

477.757 

471.424 

3306.048 

3374.679 

3443.332 

3512.224 

3581.320 

−42.119 

−41.969 

−41.827 

−41.695 

−41.570 

4600 

4700 

4800 

4900 

5000 

1162.586 

1163.326 

1164.022 

1164.677 

1165.295 

3078.712 

3103.723 

3128.222 

3152.230 

3175.766 

2098.481 

2119.604 

2140.363 

2160.769 

2180.834 

4509.059 

4625.355 

4741.723 

4858.159 

4974.657 

464.651 

457.459 

449.899 

441.886 

433.529 

3650.576 

3719.849 

3789.403 

3858.960 

3928.900 

−41.453 

−41.341 

−41.236 

−41.136 

−41.044 

1093
 
3.539. Benzo[3,4]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-12-6 

Point Group: C1 

Length: 14.30 Å 

Width: 11.51 Å 

Breadth: 5.053 Å 

L/B Ratio: 1.242 

Cartesian coordinates:

C 1.7141 0.0960 0.0381 C -5.0858 -1.5778 0.5486 H -5.4831 0.5526 0.5772

C 1.3056 -1.2386 -0.1340 C -4.1409 -2.5673 0.3722 H -6.1306 -1.8410 0.7438

C 2.2879 -2.2825 -0.2837 C 0.7496 1.1401 0.1449 H -4.4288 -3.6239 0.4141

C 3.6219 -1.9863 -0.2743 C -0.6169 0.8512 -0.0235 H -2.1383 -4.2963 -0.0532

C 4.0685 -0.6418 -0.0798 C -3.0158 1.5202 0.0119 H 0.1693 -4.9889 -0.4553

C 3.1157 0.3875 0.0978 C -1.6634 1.8615 -0.1898 H 2.5797 -4.4289 -0.5783

C -0.0702 -1.5482 -0.1169 C -1.3821 3.1690 -0.6243 H 4.3732 -2.7754 -0.4022

C -0.4914 -2.9254 -0.1707 C -2.3735 4.1263 -0.7417 H -0.3514 3.4477 -0.8833

C 0.5155 -3.9528 -0.3624 C -3.6953 3.8052 -0.4343 H -2.1208 5.1378 -1.0763

C 1.8237 -3.6496 -0.4269 C -4.0099 2.5086 -0.0756 H -4.4772 4.5684 -0.4985

C -1.0237 -0.5138 -0.0346 C 3.5613 1.7095 0.3371 H -5.0544 2.2279 0.1307

C -2.4089 -0.8697 0.0955 C 4.9253 1.9906 0.3685 H 6.1744 -1.1283 -0.1975

C -2.7936 -2.2272 0.1442 C 5.8555 0.9713 0.1681 H 6.9252 1.2054 0.1884

C -1.8108 -3.2494 -0.0335 C 5.4381 -0.3302 -0.0493 H 5.2670 3.0153 0.5534

C -3.4005 0.1328 0.2207 C 1.2528 2.4533 0.4772 H 2.9205 3.7344 0.8298

C -4.7195 -0.2323 0.4655 C 2.5717 2.7288 0.5673 H 0.5246 3.2508 0.6803

1094
 
Table 3.539: Table of thermodynamic data as 

Benzo[3,4]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene. 

a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

115.775 

243.711 

316.403 

S ◦

0.0 

356.857 

474.406 

536.554 

− G◦−H◦(298 K) 

T

∞

843.031 

629.042 

604.290 

H◦(T) − H◦(Tr) 

−55.491 

−48.617 

−30.927 

−16.934 

Δf H◦

519.494 

546.332 

532.038 

525.392 

Δf G◦

519.494 

594.275 

647.941 

677.685 

log Kf

∞

−310.411 

−169.221 

−141.592 

298.15 386.755 598.318 598.318 0.000 519.494 707.567 −123.960 

300 

350 

400 

450 

500 

389.421 

459.441 

524.337 

583.128 

635.676 

600.719 

666.061 

731.712 

796.926 

861.138 

598.325 

603.326 

615.272 

631.840 

651.569 

0.718 

21.957 

46.576 

74.289 

104.784 

519.276 

513.851 

509.150 

505.079 

501.542 

708.732 

740.750 

773.482 

806.774 

840.513 

−123.399 

−110.549 

−101.004 

−93.646 

−87.806 

600 

700 

800 

900 

1000 

723.702 

793.093 

848.483 

893.381 

930.277 

985.138 

1102.116 

1211.768 

1314.387 

1410.485 

696.922 

746.538 

797.914 

849.662 

900.991 

172.930 

248.904 

331.083 

418.252 

509.494 

495.760 

491.494 

488.577 

486.834 

486.107 

908.880 

978.098 

1047.815 

1117.818 

1187.974 

−79.123 

−72.985 

−68.414 

−64.875 

−62.052 

1100 

1200 

1300 

1400 

1500 

960.938 

986.655 

1008.394 

1026.896 

1042.742 

1500.632 

1585.379 

1665.235 

1740.661 

1812.063 

951.449 

1000.781 

1048.852 

1095.598 

1141.004 

604.100 

701.517 

801.299 

903.088 

1006.590 

486.194 

486.954 

488.201 

489.797 

491.667 

1258.174 

1328.314 

1398.383 

1468.346 

1538.188 

−59.744 

−57.819 

−56.187 

−54.784 

−53.563 

1600 

1700 

1800 

1900 

2000 

1056.391 

1068.212 

1078.503 

1087.504 

1095.413 

1879.807 

1944.213 

2005.569 

2064.127 

2120.114 

1185.080 

1227.856 

1269.372 

1309.672 

1348.804 

1111.563 

1217.807 

1325.155 

1433.465 

1542.619 

493.673 

495.741 

497.792 

499.798 

501.705 

1607.889 

1677.436 

1746.934 

1816.258 

1885.509 

−52.491 

−51.540 

−50.694 

−49.931 

−49.243 

2100 

2200 

2300 

2400 

2500 

1102.394 

1108.581 

1114.087 

1119.003 

1123.410 

2173.732 

2225.161 

2274.563 

2322.084 

2367.855 

1386.819 

1423.764 

1459.689 

1494.638 

1528.657 

1652.516 

1763.071 

1874.210 

1985.869 

2097.994 

503.426 

504.965 

506.320 

507.411 

508.255 

1954.653 

2023.721 

2092.725 

2161.616 

2230.599 

−48.618 

−48.048 

−47.526 

−47.045 

−46.605 

2600 

2700 

2800 

2900 

3000 

1127.373 

1130.948 

1134.184 

1137.120 

1139.792 

2411.994 

2454.610 

2495.799 

2535.651 

2574.247 

1561.788 

1594.071 

1625.544 

1656.243 

1686.204 

2210.536 

2323.455 

2436.715 

2550.282 

2664.130 

508.814 

509.093 

509.064 

508.696 

508.039 

2299.418 

2368.309 

2437.214 

2506.068 

2574.971 

−46.195 

−45.817 

−45.466 

−45.138 

−44.833 

3100 

3200 

3300 

3400 

3500 

1142.231 

1144.461 

1146.506 

1148.385 

1150.116 

2611.661 

2647.961 

2683.210 

2717.465 

2750.779 

1715.457 

1744.033 

1771.962 

1799.269 

1825.981 

2778.233 

2892.569 

3007.119 

3121.865 

3236.791 

507.006 

505.647 

503.940 

501.854 

499.397 

2643.809 

2712.773 

2781.833 

2850.844 

2919.903 

−44.547 

−44.281 

−44.032 

−43.797 

−43.576 

3600 

3700 

3800 

3900 

4000 

1151.713 

1153.190 

1154.558 

1155.828 

1157.008 

2783.201 

2814.777 

2845.549 

2875.556 

2904.834 

1852.122 

1877.715 

1902.781 

1927.341 

1951.414 

3351.883 

3467.129 

3582.518 

3698.038 

3813.680 

496.593 

493.407 

489.811 

485.851 

481.510 

2989.142 

3058.479 

3127.842 

3197.240 

3266.909 

−43.370 

−43.177 

−42.994 

−42.821 

−42.661 

4100 

4200 

4300 

4400 

4500 

1158.107 

1159.132 

1160.089 

1160.985 

1161.824 

2933.417 

2961.337 

2988.624 

3015.304 

3041.404 

1975.018 

1998.171 

2020.889 

2043.187 

2065.081 

3929.437 

4045.299 

4161.261 

4277.315 

4393.456 

476.746 

471.593 

466.034 

460.081 

453.750 

3336.605 

3406.413 

3476.242 

3546.311 

3616.583 

−42.508 

−42.364 

−42.227 

−42.099 

−41.979 

4600 

4700 

4800 

4900 

5000 

1162.611 

1163.349 

1164.044 

1164.698 

1165.315 

3066.948 

3091.960 

3116.460 

3140.468 

3164.004 

2086.584 

2107.709 

2128.471 

2148.880 

2168.948 

4509.678 

4625.976 

4742.346 

4858.784 

4975.285 

446.980 

439.790 

432.232 

424.222 

415.867 

3687.015 

3757.465 

3828.196 

3898.928 

3970.044 

−41.867 

−41.759 

−41.658 

−41.562 

−41.474 

1095
 
3.540. Anthra[3,2,1,9-pqra]benzo[cd]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-18-2 

Point Group: C1 

Length: 15.27 Å 

Width: 11.76 Å 

Breadth: 4.906 Å 

L/B Ratio: 1.298 

Cartesian coordinates:

C 5.5893 0.3529 -0.6892 C -2.9487 0.6650 -0.0443 H 6.4528 -0.2366 -1.0151

C 5.7635 1.7392 -0.4335 C -3.1718 -0.7181 -0.2021 H 6.7623 2.1777 -0.5254

C 4.6879 2.5007 -0.0986 C -1.6148 1.1680 0.0966 H 4.7935 3.5773 0.0786

C 4.3685 -0.2320 -0.5413 C -0.5259 0.2980 0.0798 H 4.2587 -1.3029 -0.7611

C 3.2156 0.5116 -0.1299 C 1.9330 -0.0620 0.0741 H 2.4281 3.8223 0.3871

C 3.3849 1.9168 0.0181 C 0.8164 0.8004 0.1465 H 0.0383 4.1539 0.4454

C 2.2829 2.7435 0.2479 C 1.6911 -1.5004 0.2100 H -2.3809 4.5296 0.4205

C 0.9968 2.2088 0.2485 C 1.1926 -4.2849 0.3274 H -4.6817 3.6393 0.1725

C -0.1349 3.0764 0.3315 C 2.4450 -3.7865 0.5942 H -6.1954 1.7527 -0.1787

C -1.4077 2.5816 0.2450 C 2.6886 -2.4067 0.5413 H -6.5758 -0.6808 -0.4824

C -2.5615 3.4571 0.2834 C 0.1284 -3.3935 0.0756 H -4.6550 -2.2652 -0.4880

C -3.8110 2.9736 0.1491 C 0.3640 -2.0027 0.0625 H 1.0038 -5.3642 0.3320

C -4.0520 1.5576 -0.0309 C -0.7523 -1.1141 -0.0353 H 3.2683 -4.4641 0.8442

C -5.3415 1.0658 -0.1873 C -2.0459 -1.6182 -0.1771 H 3.7063 -2.0568 0.7625

C -5.5549 -0.3054 -0.3562 C -2.2419 -3.0293 -0.2619 H -3.2675 -3.3984 -0.4162

C -4.4908 -1.1841 -0.3615 C -1.1959 -3.8878 -0.1322 H -1.3496 -4.9721 -0.1736

1096
 
Table 3.540: Table of thermodynamic data as a function of temperature for Anthra[3,2,1,9­

pqra]benzo[cd]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.619 524.900 524.900 ∞

100 116.534 357.478 844.569 −48.709 551.647 599.527 −313.154 

200 244.125 475.464 630.255 −30.958 537.414 653.105 −170.570 

250 316.706 537.691 605.481 −16.947 530.784 682.794 −142.659 

298.15 387.010 599.504 599.504 0.000 524.900 712.620 −124.845 

300 389.674 601.906 599.511 0.718 524.682 713.782 −124.278 

350 459.672 667.286 604.515 21.970 519.270 745.740 −111.293 

400 524.556 732.967 616.467 46.600 514.580 778.410 −101.648 

450 583.338 798.206 633.043 74.323 510.519 811.638 −94.211 

500 635.877 862.440 652.781 104.829 506.993 845.313 −88.307 

600 723.880 986.475 698.152 172.994 501.230 913.548 −79.530 

700 793.246 1103.478 747.785 248.985 496.980 982.631 −73.323 

800 848.612 1213.149 799.177 331.178 494.078 1052.211 −68.701 

900 893.488 1315.781 850.939 418.358 492.346 1122.075 −65.122 

1000 930.365 1411.890 902.280 509.610 491.629 1192.091 −62.267 

1100 961.012 1502.044 952.749 604.224 491.724 1262.151 −59.933 

1200 986.716 1586.797 1002.091 701.647 492.491 1332.149 −57.986 

1300 1008.445 1666.658 1050.170 801.435 493.743 1402.076 −56.335 

1400 1026.939 1742.087 1096.924 903.229 495.345 1471.896 −54.916 

1500 1042.778 1813.492 1142.336 1006.735 497.218 1541.596 −53.682 

1600 1056.422 1881.238 1186.419 1111.711 499.227 1611.153 −52.598 

1700 1068.239 1945.646 1229.200 1217.958 501.298 1680.557 −51.636 

1800 1078.526 2007.003 1270.721 1325.308 503.352 1749.911 −50.780 

1900 1087.524 2065.562 1311.025 1433.621 505.360 1819.092 −50.009 

2000 1095.431 2121.550 1350.162 1542.777 507.268 1888.200 −49.314 

2100 1102.410 2175.169 1388.180 1652.676 508.992 1957.200 −48.682 

2200 1108.595 2226.599 1425.129 1763.232 510.532 2026.124 −48.105 

2300 1114.099 2276.001 1461.057 1874.372 511.888 2094.984 −47.578 

2400 1119.014 2323.523 1496.009 1986.032 512.980 2163.732 −47.091 

2500 1123.420 2369.294 1530.031 2098.158 513.826 2232.570 −46.646 

2600 1127.382 2413.434 1563.164 2210.702 514.385 2301.246 −46.232 

2700 1130.956 2456.050 1595.449 2323.621 514.665 2369.992 −45.849 

2800 1134.191 2497.240 1626.925 2436.882 514.637 2438.754 −45.495 

2900 1137.127 2537.092 1657.626 2550.450 514.270 2507.463 −45.163 

3000 1139.799 2575.688 1687.589 2664.298 513.614 2576.222 −44.855 

3100 1142.236 2613.102 1716.844 2778.402 512.581 2644.916 −44.566 

3200 1144.466 2649.402 1745.422 2892.738 511.222 2713.736 −44.296 

3300 1146.511 2684.651 1773.352 3007.289 509.517 2782.651 −44.045 

3400 1148.390 2718.906 1800.661 3122.035 507.431 2851.519 −43.807 

3500 1150.120 2752.221 1827.374 3236.962 504.974 2920.433 −43.584 

3600 1151.717 2784.643 1853.517 3352.055 502.171 2989.529 −43.376 

3700 1153.194 2816.219 1879.111 3467.301 498.985 3058.721 −43.181 

3800 1154.562 2846.991 1904.178 3582.690 495.390 3127.940 −42.996 

3900 1155.831 2876.998 1928.739 3698.210 491.430 3197.194 −42.821 

4000 1157.011 2906.277 1952.813 3813.853 487.089 3266.719 −42.658 

4100 1158.110 2934.860 1976.418 3929.610 482.326 3336.271 −42.504 

4200 1159.135 2962.780 1999.572 4045.473 477.172 3405.934 −42.358 

4300 1160.092 2990.066 2022.291 4161.434 471.614 3475.619 −42.220 

4400 1160.987 3016.747 2044.590 4277.489 465.661 3545.544 −42.090 

4500 1161.826 3042.847 2066.485 4393.630 459.330 3615.671 −41.969 

4600 1162.613 3068.391 2087.988 4509.852 452.560 3685.959 −41.855 

4700 1163.352 3093.403 2109.115 4626.151 445.371 3756.264 −41.745 

4800 1164.046 3117.902 2129.877 4742.521 437.813 3826.851 −41.644 

4900 1164.700 3141.911 2150.287 4858.959 429.803 3897.439 −41.546 

5000 1165.317 3165.447 2170.355 4975.460 421.448 3968.411 −41.457 

1097
 
3.541. Dibenzo[a,ghi]naphtho[8,1,2-klm]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-03-5 

Point Group: C1 

Length: 15.48 Å 

Width: 11.57 Å 

Breadth: 5.016 Å 

L/B Ratio: 1.338 

Cartesian coordinates:

C -4.2637 2.6750 -0.1323 C -1.9640 -3.0676 0.1703 H 1.4996 3.0016 -0.7445

C -4.3206 1.2537 0.0716 C 1.7525 -1.0501 -0.1433 H -0.6011 4.2604 -0.8372

C -3.1262 0.5034 0.0529 C 2.9397 -1.8387 -0.2405 H -2.9332 -3.5764 0.2897

C -1.8692 1.1711 -0.1348 C 2.8427 -3.2775 -0.3298 H -0.8319 -4.8929 0.0480

C -1.8510 2.5572 -0.3557 C 1.6509 -3.9026 -0.2491 H 1.5765 -4.9951 -0.2967

C -3.0803 3.2982 -0.3484 C 1.8244 0.3504 -0.0739 H 3.7723 -3.8460 -0.4501

C -3.1781 -0.9019 0.2135 C 3.1100 0.9505 0.1349 H 5.0887 -1.8203 -0.3749

C -4.4090 -1.5196 0.4147 C 4.2763 0.1611 -0.0139 H 6.4501 0.1260 -0.0599

C -5.5848 -0.7692 0.4541 C 4.1750 -1.2276 -0.2414 H 6.6876 2.5246 0.5642

C -5.5476 0.6017 0.2802 C 0.5825 1.1016 -0.2137 H 4.6598 3.8752 1.0486

C -0.6518 0.4383 -0.0988 C -0.6165 3.1908 -0.5974 H 2.4183 2.9180 0.7811

C -0.7121 -0.9957 0.0052 C 0.5566 2.4787 -0.5336 H -6.4731 1.1880 0.3018

C -1.9422 -1.6658 0.1392 C 5.5669 0.7516 0.1138 H -6.5418 -1.2754 0.6189

C 0.4874 -1.7362 -0.0899 C 5.6994 2.0650 0.4618 H -4.4429 -2.6133 0.5363

C 0.4341 -3.1445 -0.0981 C 4.5435 2.8382 0.7163 H -3.0336 4.3801 -0.5176

C -0.7983 -3.7973 0.0413 C 3.2976 2.2984 0.5580 H -5.2037 3.2384 -0.1145

1098
 
Table 3.541: Table of thermodynamic 

Dibenzo[a,ghi]naphtho[8,1,2-klm]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

115.722 

243.192 

315.802 

S ◦

0.0 

357.412 

474.745 

536.768 

− G◦−H◦(298 K) 

T

∞

842.669 

629.092 

604.385 

H◦(T) − H◦(Tr) 

−55.418 

−48.526 

−30.869 

−16.904 

Δf H◦

497.354 

524.284 

509.957 

503.282 

Δf G◦

497.354 

572.171 

625.792 

655.522 

log Kf

∞

−298.865 

−163.437 

−136.961 

298.15 386.128 598.423 598.423 0.000 497.354 685.396 −120.076 

300 

350 

400 

450 

500 

388.793 

458.826 

523.756 

582.593 

635.190 

600.820 

666.066 

731.637 

796.785 

860.944 

598.430 

603.423 

615.353 

631.899 

651.606 

0.717 

21.925 

46.514 

74.199 

104.669 

497.135 

491.679 

486.948 

482.848 

479.287 

686.561 

718.576 

751.310 

784.607 

818.355 

−119.538 

−107.239 

−98.109 

−91.073 

−85.491 

600 

700 

800 

900 

1000 

723.307 

792.774 

848.223 

893.167 

930.097 

984.863 

1101.786 

1211.400 

1313.990 

1410.068 

696.913 

746.487 

797.826 

849.541 

900.841 

172.770 

248.709 

330.859 

418.004 

509.226 

473.460 

469.159 

466.213 

464.446 

463.700 

886.745 

955.994 

1025.746 

1095.787 

1165.984 

−77.196 

−71.336 

−66.973 

−63.597 

−60.904 

1100 

1200 

1300 

1400 

1500 

960.787 

986.526 

1008.282 

1026.799 

1042.657 

1500.199 

1584.933 

1664.781 

1740.198 

1811.594 

951.275 

1000.584 

1048.635 

1095.364 

1140.754 

603.816 

701.219 

800.989 

902.767 

1006.260 

463.770 

464.517 

465.751 

467.337 

469.198 

1236.227 

1306.411 

1376.525 

1446.534 

1516.422 

−58.702 

−56.865 

−55.308 

−53.970 

−52.805 

1600 

1700 

1800 

1900 

2000 

1056.316 

1068.145 

1078.443 

1087.450 

1095.364 

1879.333 

1943.735 

2005.087 

2063.642 

2119.626 

1184.817 

1227.580 

1269.085 

1309.374 

1348.497 

1111.226 

1217.463 

1324.804 

1433.108 

1542.257 

471.195 

473.256 

475.302 

477.302 

479.203 

1586.170 

1655.765 

1725.310 

1794.683 

1863.983 

−51.782 

−50.874 

−50.066 

−49.338 

−48.681 

2100 

2200 

2300 

2400 

2500 

1102.350 

1108.541 

1114.049 

1118.969 

1123.378 

2173.242 

2224.669 

2274.069 

2321.588 

2367.358 

1386.503 

1423.441 

1459.358 

1494.301 

1528.313 

1652.150 

1762.701 

1873.835 

1985.491 

2097.612 

480.920 

482.455 

483.805 

484.893 

485.734 

1933.176 

2002.292 

2071.346 

2140.287 

2209.319 

−48.084 

−47.539 

−47.041 

−46.581 

−46.160 

2600 

2700 

2800 

2900 

3000 

1127.343 

1130.921 

1134.158 

1137.096 

1139.770 

2411.496 

2454.111 

2495.299 

2535.150 

2573.746 

1561.438 

1593.715 

1625.183 

1655.878 

1685.834 

2210.152 

2323.068 

2436.325 

2549.890 

2663.735 

486.290 

486.566 

486.534 

486.164 

485.505 

2278.188 

2347.128 

2416.084 

2484.987 

2553.940 

−45.768 

−45.407 

−45.072 

−44.759 

−44.467 

3100 

3200 

3300 

3400 

3500 

1142.210 

1144.442 

1146.488 

1148.368 

1150.100 

2611.159 

2647.458 

2682.706 

2716.961 

2750.274 

1715.083 

1743.655 

1771.580 

1798.884 

1825.592 

2777.836 

2892.170 

3006.718 

3121.462 

3236.387 

484.470 

483.108 

481.400 

479.312 

476.853 

2622.829 

2691.843 

2760.953 

2830.015 

2899.124 

−44.193 

−43.939 

−43.701 

−43.477 

−43.266 

3600 

3700 

3800 

3900 

4000 

1151.698 

1153.175 

1154.544 

1155.814 

1156.995 

2782.696 

2814.272 

2845.044 

2875.050 

2904.328 

1851.730 

1877.320 

1902.383 

1926.940 

1951.011 

3351.478 

3466.722 

3582.109 

3697.628 

3813.269 

474.047 

470.860 

467.263 

463.302 

458.959 

2968.414 

3037.801 

3107.215 

3176.664 

3246.383 

−43.070 

−42.885 

−42.711 

−42.546 

−42.393 

4100 

4200 

4300 

4400 

4500 

1158.095 

1159.121 

1160.078 

1160.975 

1161.814 

2932.911 

2960.831 

2988.117 

3014.797 

3040.897 

1974.612 

1997.763 

2020.478 

2042.774 

2064.666 

3929.024 

4044.886 

4160.846 

4276.899 

4393.039 

454.194 

449.039 

443.480 

437.525 

431.193 

3316.130 

3385.988 

3455.868 

3525.988 

3596.311 

−42.247 

−42.110 

−41.980 

−41.858 

−41.744 

4600 

4700 

4800 

4900 

5000 

1162.601 

1163.340 

1164.036 

1164.690 

1165.307 

3066.441 

3091.452 

3115.951 

3139.960 

3163.496 

2086.167 

2107.291 

2128.050 

2148.457 

2168.523 

4509.260 

4625.558 

4741.927 

4858.363 

4974.864 

424.422 

417.231 

409.673 

401.661 

393.305 

3666.794 

3737.294 

3808.075 

3878.859 

3950.026 

−41.637 

−41.535 

−41.439 

−41.348 

−41.265 

1099
 
3.542. Dibenzo[ghi,lm]naphtho[1,8-ab]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120864-23-5 

Point Group: C1 

Length: 15.41 Å 

Width: 11.48 Å 

Breadth: 5.130 Å 

L/B Ratio: 1.342 

Cartesian coordinates:

C 4.4953 -1.2907 -0.5347 C -2.6289 -3.4245 0.3168 H 3.1628 -3.4022 -0.2192

C 3.2677 -0.7339 -0.2355 C -1.4024 -3.9809 0.2713 H 1.1504 -4.8370 0.0638

C 3.1622 0.6649 0.0072 C -1.7671 0.2225 -0.0494 H -1.2704 -5.0670 0.3403

C 4.3440 1.4360 0.0503 C -3.0747 0.7942 -0.1034 H -3.5275 -4.0423 0.4279

C 5.5887 0.8392 -0.2794 C -4.2173 -0.0259 0.0346 H -4.9530 -2.0574 0.2873

C 5.6554 -0.4951 -0.5833 C -4.0585 -1.4298 0.1909 H -2.1982 4.0618 -0.7093

C 1.8944 1.2821 0.2547 C -0.5983 1.0586 -0.1152 H 0.0482 3.1032 -0.5612

C 0.6676 0.5029 0.0527 C -3.2436 2.1914 -0.2962 H -6.3838 -0.0762 0.1227

C 0.8033 -0.9291 0.0264 C -2.0617 2.9980 -0.4820 H -6.6394 2.3735 -0.1860

C 2.0700 -1.5541 -0.1018 C -0.8285 2.4612 -0.3952 H -4.6441 3.8195 -0.4738

C -0.3438 -1.7533 0.0899 C -4.5154 2.7415 -0.3248 H 0.9501 3.0688 1.0109

C -0.2156 -3.1673 0.1335 C -5.6418 1.9221 -0.1665 H 3.0200 4.3684 1.1835

C 1.0421 -3.7468 0.0384 C -5.5014 0.5633 0.0064 H 5.2023 3.3858 0.4915

C 2.1698 -2.9406 -0.1019 C 4.2800 2.7954 0.4555 H 6.4912 1.4608 -0.2801

C -1.6400 -1.1639 0.0943 C 3.0790 3.3360 0.8229 H 6.6111 -0.9603 -0.8460

C -2.8053 -1.9923 0.2063 C 1.8916 2.5816 0.7223 H 4.5670 -2.3743 -0.7145

1100
 
Table 3.542: Table of thermodynamic 

Dibenzo[ghi,lm]naphtho[1,8-ab]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

115.066 

243.144 

315.969 

S ◦

0.0 

355.740 

472.801 

534.839 

− G◦−H◦(298 K) 

T

∞

840.784 

627.220 

602.500 

H◦(T) − H◦(Tr) 

−55.324 

−48.504 

−30.884 

−16.915 

Δf H◦

532.752 

559.703 

545.340 

538.669 

Δf G◦

532.752 

607.757 

661.564 

691.391 

log Kf

∞

−317.453 

−172.779 

−144.455 

298.15 386.401 596.534 596.534 0.000 532.752 721.357 −126.376 

300 

350 

400 

450 

500 

389.068 

459.140 

524.075 

582.899 

635.477 

598.932 

664.224 

729.838 

795.023 

859.212 

596.541 

601.537 

613.475 

630.032 

649.751 

0.717 

21.940 

46.545 

74.246 

104.731 

532.533 

527.092 

522.377 

518.293 

514.746 

722.526 

754.634 

787.459 

820.845 

854.680 

−125.800 

−112.621 

−102.830 

−95.279 

−89.286 

600 

700 

800 

900 

1000 

723.555 

792.988 

848.410 

893.332 

930.245 

983.181 

1100.139 

1209.780 

1312.391 

1408.485 

695.083 

744.681 

796.041 

847.776 

899.094 

172.859 

248.821 

330.991 

418.154 

509.391 

508.947 

504.668 

501.743 

499.993 

499.263 

923.241 

992.656 

1062.572 

1132.774 

1203.130 

−80.374 

−74.071 

−69.377 

−65.743 

−62.844 

1100 

1200 

1300 

1400 

1500 

960.919 

986.645 

1008.390 

1026.897 

1042.746 

1498.629 

1583.375 

1663.231 

1738.656 

1810.059 

949.543 

998.866 

1046.930 

1093.670 

1139.071 

603.995 

701.410 

801.192 

902.980 

1006.483 

499.347 

500.106 

501.352 

502.948 

504.818 

1273.530 

1343.870 

1414.140 

1484.303 

1554.346 

−60.474 

−58.496 

−56.820 

−55.379 

−54.126 

1600 

1700 

1800 

1900 

2000 

1056.398 

1068.220 

1078.512 

1087.513 

1095.423 

1877.803 

1942.210 

2003.566 

2062.124 

2118.112 

1183.143 

1225.915 

1267.427 

1307.724 

1346.854 

1111.456 

1217.701 

1325.050 

1433.361 

1542.516 

506.824 

508.893 

510.945 

512.952 

514.860 

1624.247 

1693.994 

1763.692 

1833.216 

1902.668 

−53.025 

−52.049 

−51.180 

−50.398 

−49.692 

2100 

2200 

2300 

2400 

2500 

1102.404 

1108.591 

1114.096 

1119.013 

1123.419 

2171.730 

2223.160 

2272.562 

2320.084 

2365.855 

1384.866 

1421.809 

1457.732 

1492.679 

1526.697 

1652.414 

1762.970 

1874.110 

1985.770 

2097.895 

516.582 

518.122 

519.478 

520.570 

521.415 

1972.012 

2041.280 

2110.484 

2179.576 

2248.758 

−49.050 

−48.465 

−47.930 

−47.436 

−46.984 

2600 

2700 

2800 

2900 

3000 

1127.382 

1130.957 

1134.192 

1137.128 

1139.800 

2409.995 

2452.611 

2493.800 

2533.653 

2572.249 

1559.826 

1592.107 

1623.579 

1654.278 

1684.237 

2210.439 

2323.359 

2436.619 

2550.187 

2664.036 

521.975 

522.255 

522.227 

521.859 

521.203 

2317.777 

2386.868 

2455.973 

2525.027 

2594.129 

−46.564 

−46.176 

−45.816 

−45.480 

−45.167 

3100 

3200 

3300 

3400 

3500 

1142.238 

1144.468 

1146.513 

1148.392 

1150.122 

2609.663 

2645.963 

2681.212 

2715.467 

2748.782 

1713.489 

1742.064 

1769.992 

1797.299 

1824.010 

2778.139 

2892.476 

3007.027 

3121.773 

3236.700 

520.171 

518.812 

517.107 

515.021 

512.564 

2663.167 

2732.332 

2801.591 

2870.802 

2940.061 

−44.873 

−44.600 

−44.345 

−44.104 

−43.877 

3600 

3700 

3800 

3900 

4000 

1151.719 

1153.196 

1154.563 

1155.833 

1157.013 

2781.204 

2812.781 

2843.553 

2873.560 

2902.838 

1850.150 

1875.743 

1900.808 

1925.367 

1949.440 

3351.793 

3467.040 

3582.429 

3697.949 

3813.592 

509.761 

506.576 

502.981 

499.021 

494.680 

3009.500 

3079.036 

3148.599 

3218.197 

3288.065 

−43.666 

−43.467 

−43.280 

−43.102 

−42.937 

4100 

4200 

4300 

4400 

4500 

1158.112 

1159.137 

1160.094 

1160.989 

1161.828 

2931.421 

2959.341 

2986.628 

3013.308 

3039.408 

1973.043 

1996.195 

2018.913 

2041.210 

2063.104 

3929.349 

4045.212 

4161.174 

4277.229 

4393.370 

489.917 

484.764 

479.206 

473.253 

466.922 

3357.961 

3427.968 

3497.997 

3568.266 

3638.737 

−42.780 

−42.632 

−42.491 

−42.360 

−42.236 

4600 

4700 

4800 

4900 

5000 

1162.615 

1163.353 

1164.048 

1164.702 

1165.319 

3064.953 

3089.964 

3114.464 

3138.473 

3162.009 

2084.606 

2105.732 

2126.493 

2146.901 

2166.969 

4509.593 

4625.892 

4742.262 

4858.700 

4975.201 

460.153 

452.963 

445.406 

437.396 

429.041 

3709.369 

3780.018 

3850.948 

3921.881 

3993.196 

−42.120 

−42.009 

−41.906 

−41.807 

−41.716 

1101
 
3.543. Dibenzo[cd,k]naphtho[3,2,1,8-pqra]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-02-4 

Point Group: Cs 

Length: 16.11 Å 

Width: 11.96 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.347 

Cartesian coordinates:

C 6.3932 -0.1217 0.0000 C 0.3228 -1.2019 0.0000 H 7.3830 -0.5898 0.0000

C 6.2994 1.2906 0.0000 C 0.4023 -2.6253 0.0000 H 7.2186 1.8854 0.0000

C 5.0756 1.8997 0.0000 C 1.7022 -3.2469 0.0000 H 4.9929 2.9925 0.0000

C 5.2620 -0.8892 0.0000 C 2.8282 -2.4998 0.0000 H 5.3199 -1.9883 0.0000

C 3.9732 -0.2864 0.0000 C 2.7756 -1.0611 0.0000 H 2.5575 2.8479 0.0000

C 3.8827 1.1222 0.0000 C 1.5300 -0.4225 0.0000 H -5.5252 -1.0465 0.0000

C 2.6155 1.7473 0.0000 C -3.4923 0.7206 0.0000 H -5.3564 -3.5273 0.0000

C 1.4516 1.0048 0.0000 C -3.6522 3.5266 0.0000 H -3.1307 -4.6372 0.0000

C -3.4033 -0.7369 0.0000 C -4.7956 2.7666 0.0000 H -0.6932 -4.4808 0.0000

C -4.5336 -1.5251 0.0000 C -4.7168 1.3635 0.0000 H 1.7506 -4.3419 0.0000

C -4.4365 -2.9332 0.0000 C -2.3825 2.9006 0.0000 H 3.8244 -2.9686 0.0000

C -3.2133 -3.5444 0.0000 C -2.2962 1.4936 0.0000 H -3.7069 4.6210 0.0000

C -2.1134 -1.3542 0.0000 C -1.0112 0.8665 0.0000 H -5.7803 3.2456 0.0000

C -2.0213 -2.7662 0.0000 C 0.1443 1.6406 0.0000 H -5.6389 0.7618 0.0000

C -0.7544 -3.3855 0.0000 C 0.0328 3.0603 0.0000 H 0.9615 3.6517 0.0000

C -0.9289 -0.5756 0.0000 C -1.1848 3.6725 0.0000 H -1.2626 4.7657 0.0000

1102
 
Table 3.543: Table of thermodynamic 

Dibenzo[cd,k]naphtho[3,2,1,8-pqra]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

118.143 

243.988 

316.033 

S ◦

0.0 

364.365 

482.875 

545.011 

− G◦−H◦(298 K) 

T

∞

851.488 

637.354 

612.635 

H◦(T) − H◦(Tr) 

−55.853 

−48.712 

−30.896 

−16.906 

Δf H◦

495.579 

522.323 

508.156 

501.505 

Δf G◦

495.579 

569.515 

622.365 

651.685 

log Kf

∞

−297.478 

−162.542 

−136.159 

298.15 385.993 606.673 606.673 0.000 495.579 681.162 −119.334 

300 

350 

400 

450 

500 

388.647 

458.436 

523.216 

581.968 

634.523 

609.069 

674.273 

739.781 

804.861 

868.950 

606.681 

611.671 

623.591 

640.124 

659.812 

0.717 

21.911 

46.476 

74.132 

104.569 

495.360 

489.890 

485.135 

481.007 

477.413 

682.311 

713.915 

746.241 

779.132 

812.477 

−118.798 

−106.544 

−97.447 

−90.437 

−84.877 

600 

700 

800 

900 

1000 

722.629 

792.130 

847.628 

892.623 

929.603 

992.747 

1109.567 

1219.098 

1321.621 

1417.644 

705.075 

754.602 

805.893 

857.563 

908.822 

172.603 

248.475 

330.564 

417.652 

508.822 

471.518 

467.151 

464.143 

462.319 

461.521 

880.074 

948.539 

1017.518 

1086.792 

1156.229 

−76.616 

−70.779 

−66.436 

−63.074 

−60.394 

1100 

1200 

1300 

1400 

1500 

960.337 

986.117 

1007.910 

1026.459 

1042.347 

1507.730 

1592.427 

1672.243 

1747.634 

1819.008 

959.216 

1008.491 

1056.508 

1103.207 

1148.569 

603.365 

700.724 

800.455 

902.198 

1005.659 

461.544 

462.248 

463.443 

464.994 

466.822 

1225.717 

1295.149 

1364.515 

1433.779 

1502.926 

−58.203 

−56.375 

−54.826 

−53.494 

−52.335 

1600 

1700 

1800 

1900 

2000 

1056.032 

1067.885 

1078.203 

1087.229 

1095.161 

1886.728 

1951.113 

2012.451 

2070.993 

2126.967 

1192.606 

1235.346 

1276.828 

1317.098 

1356.202 

1110.594 

1216.804 

1324.120 

1432.402 

1541.530 

468.790 

470.824 

472.844 

474.821 

476.701 

1571.933 

1640.789 

1709.597 

1778.234 

1846.800 

−51.317 

−50.414 

−49.610 

−48.886 

−48.232 

2100 

2200 

2300 

2400 

2500 

1102.162 

1108.366 

1113.887 

1118.818 

1123.237 

2180.573 

2231.991 

2281.384 

2328.897 

2374.661 

1394.190 

1431.112 

1467.013 

1501.942 

1535.941 

1651.403 

1761.935 

1873.053 

1984.693 

2096.800 

478.398 

479.915 

481.249 

482.321 

483.147 

1915.259 

1983.643 

2051.964 

2120.174 

2188.476 

−47.638 

−47.097 

−46.601 

−46.143 

−45.725 

2600 

2700 

2800 

2900 

3000 

1127.212 

1130.797 

1134.042 

1136.987 

1139.668 

2418.794 

2461.403 

2502.587 

2542.435 

2581.026 

1569.053 

1601.318 

1632.775 

1663.459 

1693.405 

2209.326 

2322.229 

2435.474 

2549.028 

2662.863 

483.689 

483.953 

483.909 

483.527 

482.858 

2256.615 

2324.825 

2393.052 

2461.227 

2529.452 

−45.335 

−44.976 

−44.642 

−44.331 

−44.041 

3100 

3200 

3300 

3400 

3500 

1142.113 

1144.350 

1146.401 

1148.286 

1150.022 

2618.436 

2654.732 

2689.978 

2724.230 

2757.541 

1722.645 

1751.208 

1779.124 

1806.420 

1833.121 

2776.953 

2891.278 

3005.817 

3120.553 

3235.470 

481.813 

480.442 

478.725 

476.628 

474.161 

2597.612 

2665.899 

2734.282 

2802.617 

2870.999 

−43.769 

−43.515 

−43.279 

−43.056 

−42.846 

3600 

3700 

3800 

3900 

4000 

1151.624 

1153.105 

1154.478 

1155.751 

1156.935 

2789.961 

2821.535 

2852.305 

2882.309 

2911.586 

1859.252 

1884.835 

1909.891 

1934.442 

1958.506 

3350.553 

3465.790 

3581.170 

3696.683 

3812.318 

471.348 

468.154 

464.550 

460.582 

456.233 

2939.562 

3008.223 

3076.911 

3145.633 

3214.627 

−42.651 

−42.468 

−42.294 

−42.130 

−41.978 

4100 

4200 

4300 

4400 

4500 

1158.037 

1159.065 

1160.026 

1160.924 

1161.765 

2940.167 

2968.085 

2995.370 

3022.049 

3048.148 

1982.102 

2005.247 

2027.957 

2050.248 

2072.134 

3928.067 

4043.923 

4159.878 

4275.926 

4392.061 

451.462 

446.302 

440.737 

434.777 

428.440 

3283.648 

3352.781 

3421.935 

3491.330 

3560.927 

−41.833 

−41.697 

−41.567 

−41.447 

−41.333 

4600 

4700 

4800 

4900 

5000 

1162.555 

1163.296 

1163.993 

1164.649 

1165.267 

3073.691 

3098.701 

3123.200 

3147.207 

3170.743 

2093.631 

2114.750 

2135.505 

2155.908 

2175.970 

4508.277 

4624.570 

4740.935 

4857.367 

4973.863 

421.664 

414.469 

406.906 

398.890 

390.531 

3630.685 

3700.461 

3770.517 

3840.576 

3911.018 

−41.227 

−41.125 

−41.031 

−40.940 

−40.857 

1103
 
3.544. Naphtho[1,2-a]coronene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-90-7 

Point Group: C1 

Length: 15.91 Å 

Width: 11.65 Å 

Breadth: 4.972 Å 

L/B Ratio: 1.365 

Cartesian coordinates:

C 1.3733 -2.2888 0.4379 C -2.9163 0.3932 -0.1093 H 2.4005 -2.6370 0.6133

C 0.3562 -3.2011 0.4734 C -4.2459 0.8160 -0.2405 H 0.5658 -4.2608 0.6595

C -0.9868 -2.7924 0.2769 C -5.2833 -0.1567 -0.2936 H -4.1668 -4.0490 0.0499

C -1.2580 -1.4249 0.1282 C -4.9965 -1.4889 -0.1982 H -1.8178 -4.8003 0.3540

C -3.3452 -3.3243 0.0815 C -3.6541 -1.9368 -0.0464 H 0.9900 3.9894 0.2597

C -2.0573 -3.7362 0.2461 C -2.6152 -0.9964 -0.0138 H -1.3595 4.7347 0.0158

C -0.1908 -0.4757 0.1226 C 1.8907 1.4238 0.2271 H -3.7463 4.2051 -0.2615

C 1.1437 -0.9050 0.1967 C 2.2145 0.0674 0.1021 H -5.5735 2.5301 -0.4165

C -0.5041 0.9230 0.0690 C 4.2316 2.0392 0.4179 H -6.3184 0.1850 -0.4079

C 0.5194 1.8690 0.1671 C 2.9230 2.3945 0.4174 H -5.7978 -2.2359 -0.2345

C 0.1801 3.2508 0.1619 C 4.6019 0.6973 0.1037 H 5.0192 2.7752 0.6156

C -1.1151 3.6664 0.0314 C 3.6049 -0.2772 -0.1145 H 2.6293 3.4423 0.5817

C -1.8598 1.3525 -0.0449 C 4.0328 -1.5317 -0.6181 H 3.2848 -2.2881 -0.8916

C -2.1676 2.7205 -0.0817 C 5.3630 -1.8229 -0.7939 H 5.6651 -2.7982 -1.1898

C -3.5274 3.1318 -0.2225 C 6.3499 -0.8723 -0.4765 H 7.4077 -1.1284 -0.5936

C -4.5302 2.2131 -0.3054 C 5.9723 0.3736 -0.0451 H 6.7251 1.1394 0.1749

1104
 
Table 3.544: Table of thermodynamic data as a function of temperature for Naphtho[1,2-a]coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.245 474.779 474.779 ∞

100 115.097 357.736 841.298 −48.356 501.879 549.733 −287.145 

200 242.296 474.478 628.410 −30.786 487.465 603.353 −157.576 

250 314.962 536.307 603.766 −16.865 480.746 633.102 −132.277 

298.15 385.327 597.818 597.818 0.000 474.779 663.002 −116.153 

300 387.993 600.209 597.825 0.715 474.559 664.168 −115.639 

350 458.058 665.335 602.808 21.884 469.064 696.217 −103.903 

400 523.023 730.805 614.717 46.435 464.295 728.990 −95.194 

450 581.900 795.869 631.237 74.085 460.160 762.331 −88.487 

500 634.541 859.957 650.914 104.521 456.565 796.126 −83.169 

600 722.747 983.766 696.162 172.562 450.678 864.621 −75.270 

700 792.297 1100.609 745.681 248.449 446.325 933.983 −69.693 

800 847.816 1210.164 796.969 330.555 443.335 1003.856 −65.544 

900 892.819 1312.710 848.640 417.663 441.530 1074.024 −62.333 

1000 929.797 1408.753 899.901 508.853 440.752 1144.350 −59.774 

1100 960.526 1498.857 950.299 603.415 440.794 1214.726 −57.681 

1200 986.298 1583.571 999.577 700.793 441.516 1285.045 −55.935 

1300 1008.081 1663.401 1047.600 800.542 442.729 1355.296 −54.455 

1400 1026.621 1738.805 1094.304 902.301 444.296 1425.443 −53.183 

1500 1042.498 1810.189 1139.671 1005.777 446.140 1495.472 −52.076 

1600 1056.173 1877.918 1183.713 1110.727 448.123 1565.361 −51.103 

1700 1068.017 1942.312 1226.459 1216.951 450.170 1635.097 −50.239 

1800 1078.326 2003.657 1267.946 1324.280 452.203 1704.786 −49.471 

1900 1087.344 2062.206 1308.220 1432.573 454.192 1774.302 −48.778 

2000 1095.268 2118.185 1347.329 1541.712 456.083 1843.746 −48.153 

2100 1102.261 2171.796 1385.322 1651.596 457.791 1913.083 −47.584 

2200 1108.460 2223.219 1422.247 1762.138 459.317 1982.344 −47.066 

2300 1113.974 2272.616 1458.153 1873.265 460.660 2051.542 −46.591 

2400 1118.900 2320.132 1493.085 1984.913 461.740 2120.629 −46.153 

2500 1123.314 2365.899 1527.088 2097.028 462.575 2189.807 −45.753 

2600 1127.284 2410.035 1560.204 2209.561 463.124 2258.822 −45.379 

2700 1130.865 2452.647 1592.473 2322.471 463.395 2327.909 −45.035 

2800 1134.106 2493.834 1623.933 2435.723 463.358 2397.011 −44.716 

2900 1137.048 2533.683 1654.620 2549.283 462.982 2466.061 −44.418 

3000 1139.725 2572.277 1684.569 2663.123 462.319 2535.161 −44.140 

3100 1142.167 2609.689 1713.811 2777.220 461.279 2604.196 −43.879 

3200 1144.401 2645.987 1742.377 2891.550 459.913 2673.358 −43.637 

3300 1146.450 2681.234 1770.296 3006.094 458.201 2742.614 −43.411 

3400 1148.332 2715.487 1797.594 3120.834 456.110 2811.824 −43.198 

3500 1150.066 2748.799 1824.298 3235.755 453.647 2881.080 −42.997 

3600 1151.665 2781.221 1850.431 3350.843 450.838 2950.518 −42.810 

3700 1153.145 2812.795 1876.016 3466.084 447.648 3020.053 −42.635 

3800 1154.515 2843.566 1901.075 3581.468 444.048 3089.614 −42.469 

3900 1155.787 2873.572 1925.627 3696.984 440.083 3159.210 −42.312 

4000 1156.969 2902.849 1949.693 3812.623 435.738 3229.078 −42.167 

4100 1158.070 2931.431 1973.291 3928.375 430.971 3298.973 −42.029 

4200 1159.097 2959.350 1996.438 4044.234 425.813 3368.978 −41.899 

4300 1160.056 2986.636 2019.149 4160.192 420.252 3439.007 −41.775 

4400 1160.953 3013.315 2041.442 4276.243 414.294 3509.275 −41.660 

4500 1161.793 3039.415 2063.330 4392.381 407.960 3579.745 −41.552 

4600 1162.581 3064.959 2084.828 4508.600 401.187 3650.377 −41.450 

4700 1163.321 3089.969 2105.949 4624.896 393.995 3721.025 −41.354 

4800 1164.017 3114.468 2126.705 4741.263 386.434 3791.955 −41.264 

4900 1164.672 3138.476 2147.110 4857.698 378.421 3862.887 −41.178 

5000 1165.290 3162.012 2167.173 4974.196 370.063 3934.202 −41.099 

1105
 
3.545. Dibenzo[fg,ij]naphtho[7,8,1,2,3-pqrst]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-91-8 

Point Group: Cs 

Length: 15.89 Å 

Width: 11.65 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.365 

Cartesian coordinates:

C 3.1436 2.7906 0.0000 C -2.8504 -1.5188 0.0000 H 4.2400 2.8902 0.0000

C 2.3343 3.9196 0.0000 C -3.6696 -0.3776 0.0000 H 2.7881 4.9160 0.0000

C 0.9544 3.7870 0.0000 C -5.0662 -0.5368 0.0000 H 0.3107 4.6799 0.0000

C 2.5814 1.5121 0.0000 C -5.6375 -1.7947 0.0000 H -1.0294 -3.5023 0.0000

C -0.5751 -2.4982 0.0000 C -4.8229 -2.9297 0.0000 H -1.4649 4.5022 0.0000

C -1.4001 -1.3780 0.0000 C -3.4482 -2.7910 0.0000 H -3.9407 4.2499 0.0000

C -3.0728 0.9511 0.0000 C 3.4297 0.3277 0.0000 H -4.9684 1.9846 0.0000

C -1.9217 3.5007 0.0000 C 5.0362 -1.9764 0.0000 H -5.7021 0.3618 0.0000

C -3.3009 3.3613 0.0000 C 5.6149 -0.7196 0.0000 H -6.7268 -1.9045 0.0000

C -3.8734 2.0962 0.0000 C 4.8193 0.4255 0.0000 H -5.2754 -3.9266 0.0000

C -1.6672 1.0871 0.0000 C 3.6391 -2.1079 0.0000 H -2.8007 -3.6812 0.0000

C -0.8249 -0.0838 0.0000 C 2.8295 -0.9529 0.0000 H 5.6637 -2.8749 0.0000

C 0.5735 0.0596 0.0000 C 1.3998 -1.0867 0.0000 H 6.7053 -0.6185 0.0000

C 1.1753 1.3711 0.0000 C 0.8188 -2.3702 0.0000 H 5.2841 1.4235 0.0000

C 0.3581 2.5202 0.0000 C 1.6694 -3.5310 0.0000 H 1.1942 -4.5187 0.0000

C -1.0901 2.3749 0.0000 C 3.0167 -3.4054 0.0000 H 3.6662 -4.2884 0.0000

1106
 
Table 3.545: Table of thermodynamic data 

Dibenzo[fg,ij]naphtho[7,8,1,2,3-pqrst]pentaphene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

119.136 

243.434 

314.889 

S ◦

0.0 

372.211 

490.928 

552.872 

− G◦−H◦(298 K) 

T

∞

858.468 

644.870 

620.240 

H◦(T) − H◦(Tr) 

−55.957 

−48.626 

−30.788 

−16.842 

Δf H◦

471.970 

498.800 

484.653 

477.960 

Δf G◦

471.970 

545.207 

597.252 

626.174 

log Kf

∞

−284.781 

−155.983 

−130.829 

298.15 384.513 614.301 614.301 0.000 471.970 655.278 −114.800 

300 

350 

400 

450 

500 

387.158 

456.804 

521.569 

580.375 

633.015 

616.688 

681.650 

746.938 

811.826 

875.752 

614.309 

619.280 

631.157 

647.633 

667.259 

0.714 

21.829 

46.312 

73.887 

104.247 

471.747 

466.199 

461.362 

457.152 

453.480 

656.413 

687.642 

719.604 

752.143 

785.144 

−114.289 

−102.623 

−93.969 

−87.305 

−82.022 

600 

700 

800 

900 

1000 

721.309 

790.973 

846.602 

891.702 

928.769 

999.290 

1115.919 

1225.305 

1327.713 

1423.644 

712.392 

761.794 

812.971 

864.538 

915.703 

172.139 

247.888 

329.867 

416.858 

507.940 

447.445 

442.953 

439.837 

437.916 

437.030 

852.074 

919.895 

988.246 

1056.906 

1125.738 

−74.178 

−68.642 

−64.524 

−61.340 

−58.801 

1100 

1200 

1300 

1400 

1500 

959.578 

985.423 

1007.275 

1025.877 

1041.811 

1513.654 

1598.288 

1678.051 

1753.397 

1824.732 

966.014 

1015.212 

1063.162 

1109.799 

1155.104 

602.404 

699.691 

799.356 

901.038 

1004.442 

436.974 

437.605 

438.733 

440.223 

441.996 

1194.630 

1263.473 

1332.256 

1400.941 

1469.513 

−56.727 

−54.996 

−53.530 

−52.269 

−51.172 

1600 

1700 

1800 

1900 

2000 

1055.539 

1067.430 

1077.783 

1086.840 

1094.800 

1892.418 

1956.775 

2018.088 

2076.609 

2132.563 

1199.089 

1241.782 

1283.220 

1323.449 

1362.516 

1109.327 

1215.489 

1322.761 

1431.003 

1540.093 

443.912 

445.899 

447.875 

449.812 

451.655 

1537.950 

1606.238 

1674.482 

1742.556 

1810.561 

−50.208 

−49.353 

−48.591 

−47.905 

−47.286 

2100 

2200 

2300 

2400 

2500 

1101.827 

1108.055 

1113.597 

1118.546 

1122.983 

2186.152 

2237.555 

2286.935 

2334.436 

2380.189 

1400.470 

1437.359 

1473.231 

1508.131 

1542.104 

1649.932 

1760.432 

1871.520 

1983.131 

2095.212 

453.317 

454.801 

456.105 

457.149 

457.949 

1878.461 

1946.288 

2014.054 

2081.709 

2149.458 

−46.723 

−46.210 

−45.740 

−45.306 

−44.910 

2600 

2700 

2800 

2900 

3000 

1126.974 

1130.574 

1133.833 

1136.790 

1139.481 

2424.312 

2466.913 

2508.089 

2547.929 

2586.514 

1575.192 

1607.434 

1638.869 

1669.533 

1699.459 

2207.713 

2320.594 

2433.817 

2547.350 

2661.166 

458.467 

458.707 

458.642 

458.240 

457.551 

2217.044 

2284.704 

2352.380 

2420.005 

2487.680 

−44.540 

−44.199 

−43.883 

−43.588 

−43.313 

3100 

3200 

3300 

3400 

3500 

1141.937 

1144.184 

1146.244 

1148.137 

1149.881 

2623.918 

2660.209 

2695.450 

2729.697 

2763.004 

1728.680 

1757.226 

1785.126 

1812.406 

1839.092 

2775.239 

2889.546 

3004.069 

3118.789 

3233.692 

456.488 

455.100 

453.367 

451.255 

448.773 

2555.292 

2623.031 

2690.866 

2758.654 

2826.490 

−43.055 

−42.816 

−42.592 

−42.381 

−42.182 

3600 

3700 

3800 

3900 

4000 

1151.490 

1152.977 

1154.356 

1155.635 

1156.824 

2795.420 

2826.990 

2857.757 

2887.759 

2917.032 

1865.209 

1890.778 

1915.822 

1940.360 

1964.413 

3348.761 

3463.985 

3579.353 

3694.853 

3810.477 

445.947 

442.739 

439.123 

435.143 

430.782 

2894.507 

2962.622 

3030.765 

3098.942 

3167.391 

−41.997 

−41.824 

−41.660 

−41.505 

−41.361 

4100 

4200 

4300 

4400 

4500 

1157.931 

1158.964 

1159.929 

1160.831 

1161.676 

2945.611 

2973.526 

3000.809 

3027.486 

3053.582 

1987.997 

2011.131 

2033.831 

2056.112 

2077.989 

3926.215 

4042.061 

4158.006 

4274.044 

4390.170 

426.001 

420.830 

415.255 

409.286 

402.940 

3235.868 

3304.456 

3373.067 

3441.917 

3510.971 

−41.225 

−41.096 

−40.974 

−40.860 

−40.753 

4600 

4700 

4800 

4900 

5000 

1162.469 

1163.214 

1163.914 

1164.573 

1165.194 

3079.123 

3104.132 

3128.629 

3152.635 

3176.169 

2099.476 

2120.587 

2141.333 

2161.728 

2181.782 

4506.378 

4622.662 

4739.019 

4855.444 

4971.932 

396.155 

388.952 

381.381 

373.357 

364.990 

3580.186 

3649.418 

3718.932 

3788.448 

3858.347 

−40.653 

−40.558 

−40.469 

−40.385 

−40.307 

1107
 
3.546. Anthra[2,1,9,8-defgh]benzo[rst]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-01-3 

Point Group: Cs 

Length: 15.91 Å 

Width: 11.65 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.366 

Cartesian coordinates:

C 3.1626 1.3137 0.0000 C 4.0936 0.2323 0.0000 H 3.5474 2.3467 0.0000

C 2.2023 -1.3355 0.0000 C 3.6235 -1.0930 0.0000 H -0.0505 -3.9192 0.0000

C 0.3458 -2.8920 0.0000 C 4.5603 -2.1523 0.0000 H 2.4114 -3.4929 0.0000

C 1.6926 -2.6589 0.0000 C 5.9095 -1.8934 0.0000 H -3.5389 3.6024 0.0000

C -0.5776 -1.8166 0.0000 C 6.3771 -0.5658 0.0000 H 2.3869 3.7274 0.0000

C -2.8397 2.7570 0.0000 C 5.4868 0.4805 0.0000 H 0.7725 5.6154 0.0000

C -1.4480 3.0162 0.0000 C -2.0044 -2.0695 0.0000 H -1.6759 5.1782 0.0000

C 1.3058 3.5187 0.0000 C -4.7774 -2.5190 0.0000 H 4.1809 -3.1856 0.0000

C 0.3897 4.5895 0.0000 C -3.8897 -3.5917 0.0000 H 6.6306 -2.7172 0.0000

C -0.9584 4.3499 0.0000 C -2.5216 -3.3727 0.0000 H 7.4555 -0.3762 0.0000

C 0.8686 2.2097 0.0000 C -4.2942 -1.2111 0.0000 H 5.8435 1.5167 0.0000

C -0.5325 1.9401 0.0000 C -2.8986 -0.9783 0.0000 H -5.8580 -2.7014 0.0000

C -1.0202 0.6046 0.0000 C -2.3968 0.3668 0.0000 H -4.2767 -4.6162 0.0000

C -0.0969 -0.5037 0.0000 C -3.3134 1.4619 0.0000 H -1.8197 -4.2206 0.0000

C 1.3065 -0.2554 0.0000 C -4.7328 1.1832 0.0000 H -5.4198 2.0374 0.0000

C 1.8120 1.0930 0.0000 C -5.1972 -0.0827 0.0000 H -6.2735 -0.2904 0.0000

1108
 
Table 3.546: Table of thermodynamic data as a function of temperature for Anthra[2,1,9,8­

defgh]benzo[rst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.090 486.416 486.416 ∞

100 118.928 367.369 855.964 −48.859 513.013 559.904 −292.458 

200 244.740 486.420 641.246 −30.965 498.923 612.423 −159.945 

250 316.737 548.719 616.474 −16.939 492.309 641.561 −134.044 

298.15 386.659 610.501 610.501 0.000 486.416 670.857 −117.529 

300 389.311 612.901 610.509 0.718 486.198 671.999 −117.003 

350 459.068 678.206 615.507 21.945 480.761 703.409 −104.976 

400 523.819 743.796 627.445 46.541 476.036 735.536 −96.049 

450 582.540 808.945 643.999 74.225 471.937 768.224 −89.171 

500 635.063 873.093 663.711 104.691 468.371 801.364 −83.716 

600 723.107 996.982 709.023 172.776 462.528 868.541 −75.612 

700 792.552 1113.872 758.596 248.693 458.205 936.579 −69.887 

800 848.001 1223.456 809.930 330.821 455.237 1005.125 −65.627 

900 892.955 1326.021 861.638 417.944 453.448 1073.962 −62.330 

1000 929.900 1422.077 912.931 509.146 452.682 1142.957 −59.701 

1100 960.604 1512.189 963.356 603.717 452.733 1212.000 −57.552 

1200 986.358 1596.909 1012.658 701.102 453.462 1280.985 −55.759 

1300 1008.128 1676.743 1060.700 800.856 454.680 1349.902 −54.239 

1400 1026.657 1752.150 1107.422 902.619 456.251 1418.715 −52.932 

1500 1042.527 1823.537 1152.804 1006.099 458.099 1487.409 −51.795 

1600 1056.197 1891.267 1196.860 1111.052 460.084 1555.963 −50.796 

1700 1068.036 1955.662 1239.617 1217.277 462.133 1624.365 −49.910 

1800 1078.342 2017.008 1281.115 1324.608 464.168 1692.718 −49.120 

1900 1087.357 2075.558 1321.399 1432.902 466.158 1760.899 −48.409 

2000 1095.278 2131.538 1360.516 1542.043 468.051 1829.007 −47.768 

2100 1102.270 2185.149 1398.517 1651.927 469.759 1897.009 −47.185 

2200 1108.467 2236.573 1435.450 1762.470 471.286 1964.935 −46.653 

2300 1113.981 2285.970 1471.362 1873.598 472.630 2032.798 −46.165 

2400 1118.905 2333.487 1506.300 1985.247 473.711 2100.549 −45.716 

2500 1123.318 2379.254 1540.309 2097.362 474.546 2168.392 −45.305 

2600 1127.288 2423.390 1573.430 2209.896 475.096 2236.071 −44.922 

2700 1130.869 2466.002 1605.703 2322.806 475.366 2303.822 −44.569 

2800 1134.109 2507.189 1637.168 2436.058 475.330 2371.589 −44.242 

2900 1137.050 2547.038 1667.859 2549.618 474.954 2439.304 −43.936 

3000 1139.727 2585.632 1697.812 2663.459 474.291 2507.068 −43.651 

3100 1142.169 2623.044 1727.058 2777.556 473.252 2574.768 −43.384 

3200 1144.403 2659.342 1755.627 2891.886 471.886 2642.594 −43.135 

3300 1146.451 2694.589 1783.549 3006.430 470.174 2710.515 −42.903 

3400 1148.333 2728.842 1810.851 3121.171 468.083 2778.389 −42.684 

3500 1150.067 2762.155 1837.557 3236.092 465.620 2846.310 −42.478 

3600 1151.667 2794.576 1863.693 3351.180 462.812 2914.412 −42.286 

3700 1153.146 2826.151 1889.280 3466.421 459.621 2982.611 −42.106 

3800 1154.516 2856.922 1914.341 3581.805 456.021 3050.838 −41.936 

3900 1155.788 2886.927 1938.896 3697.321 452.057 3119.098 −41.775 

4000 1156.970 2916.204 1962.965 3812.960 447.712 3187.630 −41.625 

4100 1158.071 2944.787 1986.564 3928.712 442.944 3256.189 −41.484 

4200 1159.097 2972.706 2009.713 4044.571 437.787 3324.859 −41.350 

4300 1160.056 2999.991 2032.426 4160.529 432.225 3393.552 −41.223 

4400 1160.953 3026.671 2054.721 4276.580 426.268 3462.485 −41.104 

4500 1161.793 3052.770 2076.611 4392.718 419.934 3531.620 −40.993 

4600 1162.581 3078.314 2098.110 4508.937 413.161 3600.915 −40.889 

4700 1163.321 3103.325 2119.233 4625.233 405.969 3670.228 −40.789 

4800 1164.017 3127.824 2139.991 4741.600 398.408 3739.823 −40.697 

4900 1164.673 3151.832 2160.396 4858.035 390.395 3809.419 −40.608 

5000 1165.290 3175.368 2180.461 4974.533 382.037 3879.399 −40.527 

1109
 
3.547. Dibenzo[cd,n]naphtho[3,2,1,8-pqra]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 109278-09-3 

Point Group: Cs 

Length: 15.92 Å 

Width: 11.65 Å 

Breadth: 3.891 Å 

L/B Ratio: 1.366 

Cartesian coordinates:

C -3.0045 -3.1096 0.0000 C -1.0951 -1.6157 0.0000 H -4.0949 -3.2627 0.0000

C -2.1410 -4.2186 0.0000 C -0.5373 -0.3023 0.0000 H -2.5678 -5.2270 0.0000

C -0.7802 -4.0396 0.0000 C 0.5463 2.3224 0.0000 H -0.1022 -4.9005 0.0000

C -0.2342 -2.7324 0.0000 C 3.3216 2.6838 0.0000 H 1.8349 -3.4101 0.0000

C 1.1705 -2.5307 0.0000 C 2.4714 3.7913 0.0000 H -1.3340 4.2564 0.0000

C -0.8856 2.1294 0.0000 C 1.1039 3.6150 0.0000 H -3.7994 3.9377 0.0000

C -1.7738 3.2472 0.0000 C 2.8073 1.3926 0.0000 H -5.7448 2.4540 0.0000

C -3.1231 3.0752 0.0000 C 1.4020 1.2009 0.0000 H -6.7000 0.1571 0.0000

C -3.6877 1.7637 0.0000 C 0.8483 -0.1248 0.0000 H -5.1973 -1.8268 0.0000

C -5.0883 1.5765 0.0000 C 1.7121 -1.2668 0.0000 H 4.4126 2.8302 0.0000

C -5.6152 0.3065 0.0000 C 3.6931 0.2330 0.0000 H 2.8970 4.8002 0.0000

C -4.7689 -0.8124 0.0000 C 3.1581 -1.0660 0.0000 H 0.4284 4.4839 0.0000

C -1.4122 0.8401 0.0000 C 4.0306 -2.1656 0.0000 H 3.6051 -3.1809 0.0000

C -2.8312 0.6444 0.0000 C 5.4023 -1.9853 0.0000 H 6.0705 -2.8525 0.0000

C -3.3922 -0.6622 0.0000 C 5.9336 -0.6953 0.0000 H 7.0187 -0.5503 0.0000

C -2.5045 -1.8203 0.0000 C 5.0869 0.3989 0.0000 H 5.5004 1.4191 0.0000

1110
 
Table 3.547: Table of thermodynamic 

Dibenzo[cd,n]naphtho[3,2,1,8-pqra]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

119.485 

244.010 

315.468 

S ◦

0.0 

371.775 

490.836 

552.910 

− G◦−H◦(298 K) 

T

∞

859.106 

645.060 

620.388 

H◦(T) − H◦(Tr) 

−56.076 

−48.733 

−30.845 

−16.870 

Δf H◦

485.902 

512.625 

498.529 

491.865 

Δf G◦

485.902 

559.075 

611.146 

640.069 

log Kf

∞

−292.025 

−159.612 

−133.732 

298.15 385.076 614.440 614.440 0.000 485.902 669.169 −117.233 

300 

350 

400 

450 

500 

387.720 

457.335 

522.064 

580.833 

633.438 

616.830 

681.876 

747.233 

812.177 

876.149 

614.447 

619.425 

631.317 

647.811 

667.456 

0.715 

21.858 

46.366 

73.964 

104.347 

485.681 

480.160 

475.348 

471.162 

467.513 

670.304 

701.524 

733.473 

765.995 

798.978 

−116.708 

−104.695 

−95.780 

−88.913 

−83.467 

600 

700 

800 

900 

1000 

721.668 

791.280 

846.866 

891.932 

928.970 

999.759 

1116.439 

1225.863 

1328.301 

1424.254 

712.629 

762.068 

813.278 

864.874 

916.066 

172.278 

248.060 

330.068 

417.084 

508.187 

461.516 

457.058 

453.970 

452.074 

451.209 

865.864 

933.635 

1001.932 

1070.535 

1139.308 

−75.379 

−69.667 

−65.418 

−62.131 

−59.510 

1100 

1200 

1300 

1400 

1500 

959.755 

985.581 

1007.416 

1026.003 

1041.925 

1514.282 

1598.931 

1678.705 

1754.061 

1825.405 

966.400 

1015.620 

1063.588 

1110.241 

1155.562 

602.670 

699.973 

799.653 

901.348 

1004.765 

451.172 

451.819 

452.963 

454.466 

456.251 

1208.137 

1276.917 

1345.635 

1414.254 

1482.759 

−57.368 

−55.582 

−54.067 

−52.765 

−51.633 

1600 

1700 

1800 

1900 

2000 

1055.642 

1067.524 

1077.869 

1086.918 

1094.872 

1893.098 

1957.461 

2018.778 

2077.304 

2133.262 

1199.560 

1242.265 

1283.715 

1323.955 

1363.031 

1109.660 

1215.832 

1323.114 

1431.363 

1540.461 

458.178 

460.174 

462.160 

464.105 

465.955 

1551.128 

1619.348 

1687.523 

1755.528 

1823.463 

−50.638 

−49.755 

−48.970 

−48.262 

−47.623 

2100 

2200 

2300 

2400 

2500 

1101.893 

1108.116 

1113.653 

1118.599 

1123.032 

2186.854 

2238.261 

2287.643 

2335.146 

2380.901 

1400.994 

1437.891 

1473.770 

1508.678 

1542.657 

1650.306 

1760.813 

1871.907 

1983.524 

2095.609 

467.624 

469.115 

470.425 

471.474 

472.279 

1891.294 

1959.050 

2026.745 

2094.330 

2162.007 

−47.042 

−46.513 

−46.028 

−45.581 

−45.172 

2600 

2700 

2800 

2900 

3000 

1127.019 

1130.617 

1133.872 

1136.827 

1139.516 

2425.026 

2467.629 

2508.806 

2548.648 

2587.234 

1575.751 

1607.999 

1639.440 

1670.108 

1700.039 

2208.115 

2321.000 

2434.227 

2547.765 

2661.584 

472.801 

473.046 

472.985 

472.587 

471.902 

2229.522 

2297.110 

2364.715 

2432.268 

2499.872 

−44.791 

−44.439 

−44.113 

−43.809 

−43.526 

3100 

3200 

3300 

3400 

3500 

1141.970 

1144.215 

1146.273 

1148.165 

1149.907 

2624.639 

2660.931 

2696.173 

2730.421 

2763.729 

1729.265 

1757.815 

1785.719 

1813.003 

1839.693 

2775.660 

2889.971 

3004.497 

3119.220 

3234.125 

470.842 

469.457 

467.727 

465.618 

463.139 

2567.412 

2635.078 

2702.841 

2770.557 

2838.320 

−43.260 

−43.012 

−42.782 

−42.564 

−42.359 

3600 

3700 

3800 

3900 

4000 

1151.514 

1153.001 

1154.378 

1155.656 

1156.844 

2796.145 

2827.716 

2858.483 

2888.486 

2917.759 

1865.813 

1891.386 

1916.432 

1940.974 

1965.029 

3349.197 

3464.424 

3579.793 

3695.296 

3810.922 

460.315 

457.110 

453.495 

449.518 

445.160 

2906.265 

2974.307 

3042.377 

3110.482 

3178.858 

−42.168 

−41.989 

−41.820 

−41.659 

−41.511 

4100 

4200 

4300 

4400 

4500 

1157.951 

1158.983 

1159.946 

1160.848 

1161.693 

2946.339 

2974.255 

3001.538 

3028.215 

3054.312 

1988.616 

2011.753 

2034.455 

2056.738 

2078.618 

3926.662 

4042.509 

4158.456 

4274.497 

4390.624 

440.380 

435.211 

429.638 

423.671 

417.326 

3247.262 

3315.777 

3384.315 

3453.093 

3522.074 

−41.370 

−41.237 

−41.110 

−40.993 

−40.882 

4600 

4700 

4800 

4900 

5000 

1162.485 

1163.229 

1163.928 

1164.587 

1165.208 

3079.854 

3104.862 

3129.360 

3153.366 

3176.900 

2100.107 

2121.220 

2141.968 

2162.365 

2182.421 

4506.833 

4623.119 

4739.478 

4855.904 

4972.394 

410.543 

403.341 

395.772 

387.750 

379.384 

3591.216 

3660.375 

3729.815 

3799.258 

3869.084 

−40.779 

−40.680 

−40.588 

−40.500 

−40.419 

1111
 
3.548. Dibenzo[a,g]coronene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 190-66-9 

Point Group: C2v 

Length: 15.92 Å 

Width: 11.64 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.367 

Cartesian coordinates:

C -0.7156 -0.5412 0.0000 C -2.7981 3.1656 0.0000 H -1.2804 -3.9095 0.0000

C -1.4270 -1.7493 0.0000 C -3.4952 1.9857 0.0000 H 1.2107 -3.9317 0.0000

C -0.7128 -2.9662 0.0000 C -2.8255 0.7380 0.0000 H 4.6308 1.9037 0.0000

C 0.6600 -2.9784 0.0000 C -1.4270 0.7122 0.0000 H 3.4009 4.0651 0.0000

C 0.7058 -0.5539 0.0000 C -2.8771 -1.7331 0.0000 H 1.2895 5.3078 0.0000

C 1.3957 -1.7744 0.0000 C -3.5666 -0.5078 0.0000 H -1.1948 5.3299 0.0000

C 1.4394 0.6867 0.0000 C -4.9762 -0.5131 0.0000 H -3.3280 4.1250 0.0000

C 2.8381 0.6876 0.0000 C -5.6789 -1.6984 0.0000 H -4.5962 1.9859 0.0000

C 3.5300 1.9231 0.0000 C -4.9919 -2.9197 0.0000 H -5.5062 0.4517 0.0000

C 2.8540 3.1153 0.0000 C -3.6140 -2.9348 0.0000 H -6.7737 -1.6912 0.0000

C 0.7336 1.9217 0.0000 C 3.5569 -0.5712 0.0000 H -5.5542 -3.8590 0.0000

C 1.4394 3.1357 0.0000 C 2.8458 -1.7840 0.0000 H -3.0652 -3.8891 0.0000

C 0.7181 4.3725 0.0000 C 3.5612 -2.9986 0.0000 H 2.9955 -3.9430 0.0000

C -0.6402 4.3846 0.0000 C 4.9391 -3.0080 0.0000 H 5.4847 -3.9572 0.0000

C -0.6993 1.9345 0.0000 C 5.6477 -1.7991 0.0000 H 6.7425 -1.8113 0.0000

C -1.3833 3.1609 0.0000 C 4.9662 -0.6015 0.0000 H 5.5133 0.3537 0.0000

1112
 
Table 3.548: Table of thermodynamic data as a function of temperature for Dibenzo[a,g]coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.714 455.997 455.997 ∞

100 118.124 357.483 843.175 −48.569 482.884 530.764 −277.237 

200 243.182 475.694 629.695 −30.800 468.669 584.314 −152.604 

250 315.036 537.627 605.051 −16.856 461.973 613.998 −128.285 

298.15 384.936 599.107 599.107 0.000 455.997 643.836 −112.795 

300 387.589 601.496 599.114 0.715 455.776 644.999 −112.302 

350 457.410 666.539 604.091 21.857 450.254 676.986 −101.032 

400 522.271 731.915 615.984 46.372 445.449 709.701 −92.676 

450 581.118 796.888 632.481 73.983 441.276 742.989 −86.242 

500 633.765 860.893 652.132 104.380 437.642 776.735 −81.143 

600 722.024 984.565 697.321 172.346 431.680 845.144 −73.575 

700 791.628 1101.301 746.781 248.164 427.257 914.431 −68.234 

800 847.195 1210.769 798.013 330.206 424.203 984.240 −64.263 

900 892.238 1313.245 849.630 417.253 422.338 1054.350 −61.192 

1000 929.253 1409.229 900.843 508.386 421.503 1124.627 −58.743 

1100 960.016 1499.283 951.196 602.896 421.493 1194.957 −56.743 

1200 985.821 1583.954 1000.433 700.225 422.166 1265.236 −55.073 

1300 1007.636 1663.747 1048.418 799.927 423.333 1335.451 −53.658 

1400 1026.206 1739.118 1095.087 901.644 424.857 1405.565 −52.441 

1500 1042.112 1810.475 1140.422 1005.080 426.661 1475.564 −51.383 

1600 1055.814 1878.180 1184.435 1109.993 428.606 1545.425 −50.452 

1700 1067.683 1942.553 1227.152 1216.182 430.619 1615.136 −49.626 

1800 1078.015 2003.879 1268.613 1323.478 432.619 1684.802 −48.891 

1900 1087.054 2062.412 1308.864 1431.742 434.579 1754.296 −48.228 

2000 1094.998 2118.377 1347.951 1540.853 436.442 1823.720 −47.630 

2100 1102.010 2171.975 1385.923 1650.710 438.123 1893.039 −47.086 

2200 1108.224 2223.387 1422.829 1761.228 439.625 1962.283 −46.590 

2300 1113.754 2272.774 1458.716 1872.332 440.945 2031.465 −46.135 

2400 1118.693 2320.281 1493.631 1983.959 442.004 2100.536 −45.716 

2500 1123.120 2366.040 1527.618 2096.054 442.819 2169.700 −45.332 

2600 1127.102 2410.168 1560.719 2208.568 443.350 2238.701 −44.975 

2700 1130.694 2452.774 1592.973 2321.461 443.603 2307.774 −44.646 

2800 1133.945 2493.954 1624.420 2434.696 443.549 2376.864 −44.340 

2900 1136.896 2533.798 1655.095 2548.240 443.158 2445.902 −44.055 

3000 1139.581 2572.387 1685.031 2662.066 442.480 2514.991 −43.789 

3100 1142.032 2609.794 1714.262 2776.149 441.426 2584.016 −43.539 

3200 1144.273 2646.088 1742.817 2890.466 440.047 2653.167 −43.308 

3300 1146.328 2681.331 1770.726 3004.997 438.322 2722.414 −43.091 

3400 1148.217 2715.581 1798.014 3119.726 436.219 2791.614 −42.887 

3500 1149.956 2748.890 1824.709 3234.636 433.745 2860.861 −42.695 

3600 1151.561 2781.308 1850.833 3349.712 430.926 2930.289 −42.517 

3700 1153.046 2812.880 1876.409 3464.944 427.725 2999.816 −42.349 

3800 1154.421 2843.649 1901.460 3580.318 424.115 3069.369 −42.191 

3900 1155.697 2873.652 1926.005 3695.825 420.142 3138.957 −42.041 

4000 1156.883 2902.927 1950.063 3811.454 415.787 3208.817 −41.902 

4100 1157.988 2931.507 1973.654 3927.198 411.012 3278.704 −41.770 

4200 1159.018 2959.424 1996.793 4043.049 405.847 3348.702 −41.646 

4300 1159.980 2986.708 2019.499 4159.000 400.277 3418.723 −41.528 

4400 1160.880 3013.386 2041.785 4275.043 394.312 3488.984 −41.419 

4500 1161.724 3039.483 2063.667 4391.174 387.971 3559.448 −41.316 

4600 1162.514 3065.026 2085.159 4507.386 381.191 3630.072 −41.220 

4700 1163.257 3090.035 2106.274 4623.675 373.992 3700.714 −41.128 

4800 1163.956 3114.533 2127.025 4740.036 366.425 3771.637 −41.043 

4900 1164.613 3138.540 2147.424 4856.465 358.406 3842.563 −40.961 

5000 1165.233 3162.074 2167.483 4972.958 350.043 3913.872 −40.887 

1113
 
3.549. Dibenzo[ghi,n]naphtho[8,1,2-bcd]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-05-7 

Point Group: Cs 

Length: 15.93 Å 

Width: 11.62 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.371 

Cartesian coordinates:

C 1.8925 -1.8937 0.0000 C -2.4085 -2.1776 0.0000 H 1.4173 -2.8884 0.0000

C 3.1304 0.6390 0.0000 C -5.2113 -2.3212 0.0000 H 4.8275 1.9888 0.0000

C 3.7280 1.9306 0.0000 C -4.4417 -3.4866 0.0000 H 3.4324 4.0530 0.0000

C 2.9647 3.0619 0.0000 C -3.0599 -3.4234 0.0000 H 1.2380 5.1262 0.0000

C 1.5463 2.9716 0.0000 C -3.1798 -0.9959 0.0000 H -1.2398 4.9677 0.0000

C 0.7371 4.1512 0.0000 C -2.5274 0.2764 0.0000 H -3.2756 3.6239 0.0000

C -0.6189 4.0645 0.0000 C -3.3077 1.4699 0.0000 H -0.3862 -3.0056 0.0000

C -1.2722 2.7901 0.0000 C -4.7492 1.3562 0.0000 H -6.3050 -2.3895 0.0000

C -2.6810 2.7019 0.0000 C -5.3591 0.1523 0.0000 H -4.9422 -4.4608 0.0000

C -0.9819 -2.0782 0.0000 C -4.5945 -1.0737 0.0000 H -2.4639 -4.3429 0.0000

C 1.7339 0.5280 0.0000 C 3.9430 -0.5502 0.0000 H -5.3329 2.2841 0.0000

C 0.9364 1.7117 0.0000 C 3.3163 -1.8097 0.0000 H -6.4523 0.0721 0.0000

C -0.4945 1.6174 0.0000 C 4.1072 -2.9841 0.0000 H 3.6101 -3.9607 0.0000

C -1.1260 0.3480 0.0000 C 5.4776 -2.8969 0.0000 H 6.0911 -3.8038 0.0000

C -0.3488 -0.8648 0.0000 C 6.1076 -1.6375 0.0000 H 7.2011 -1.5839 0.0000

C 1.1115 -0.7689 0.0000 C 5.3565 -0.4879 0.0000 H 5.8353 0.5032 0.0000

1114
 
Table 3.549: Table of thermodynamic 

Dibenzo[ghi,n]naphtho[8,1,2-bcd]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

116.745 

243.080 

315.381 

S ◦

0.0 

361.429 

479.090 

541.052 

− G◦−H◦(298 K) 

T

∞

846.695 

633.239 

608.567 

H◦(T) − H◦(Tr) 

−55.532 

−48.527 

−30.830 

−16.879 

Δf H◦

477.037 

503.967 

489.680 

482.991 

Δf G◦

477.037 

551.452 

604.646 

634.160 

log Kf

∞

−288.043 

−157.914 

−132.498 

298.15 385.491 602.614 602.614 0.000 477.037 663.830 −116.298 

300 

350 

400 

450 

500 

388.149 

458.019 

522.842 

581.623 

634.205 

605.007 

670.141 

735.596 

800.633 

864.688 

602.621 

607.606 

619.515 

636.032 

655.705 

0.716 

21.887 

46.433 

74.070 

104.491 

476.817 

471.325 

466.550 

462.404 

458.793 

664.987 

696.796 

729.329 

762.431 

795.989 

−115.782 

−103.989 

−95.239 

−88.499 

−83.155 

600 

700 

800 

900 

1000 

722.373 

791.946 

847.515 

892.571 

929.600 

988.432 

1105.218 

1214.729 

1317.243 

1413.263 

700.938 

750.437 

801.704 

853.353 

904.595 

172.496 

248.347 

330.420 

417.500 

508.668 

452.870 

448.480 

445.458 

443.626 

442.825 

864.014 

932.913 

1002.327 

1072.039 

1141.914 

−75.218 

−69.613 

−65.444 

−62.218 

−59.646 

1100 

1200 

1300 

1400 

1500 

960.372 

986.178 

1007.990 

1026.551 

1042.445 

1503.350 

1588.052 

1667.874 

1743.271 

1814.652 

954.975 

1004.238 

1052.247 

1098.938 

1144.294 

603.212 

700.577 

800.315 

902.067 

1005.536 

442.850 

443.558 

444.760 

446.320 

448.158 

1211.840 

1281.710 

1351.514 

1421.214 

1490.796 

−57.544 

−55.790 

−54.303 

−53.025 

−51.913 

1600 

1700 

1800 

1900 

2000 

1056.134 

1067.988 

1078.306 

1087.330 

1095.259 

1882.377 

1946.769 

2008.112 

2066.661 

2122.639 

1188.326 

1231.062 

1272.541 

1312.808 

1351.910 

1110.482 

1216.702 

1324.029 

1432.320 

1541.458 

450.136 

452.180 

454.210 

456.198 

458.088 

1560.239 

1629.530 

1698.773 

1767.843 

1836.841 

−50.936 

−50.068 

−49.296 

−48.600 

−47.972 

2100 

2200 

2300 

2400 

2500 

1102.256 

1108.457 

1113.974 

1118.901 

1123.317 

2176.250 

2227.673 

2277.070 

2324.586 

2370.353 

1389.897 

1426.817 

1462.718 

1497.645 

1531.644 

1651.341 

1761.883 

1873.010 

1984.658 

2096.773 

459.794 

461.320 

462.663 

463.743 

464.578 

1905.733 

1974.549 

2043.302 

2111.943 

2180.676 

−47.402 

−46.881 

−46.404 

−45.964 

−45.562 

2600 

2700 

2800 

2900 

3000 

1127.288 

1130.870 

1134.111 

1137.053 

1139.731 

2414.489 

2457.101 

2498.288 

2538.138 

2576.731 

1564.756 

1597.021 

1628.478 

1659.162 

1689.108 

2209.306 

2322.217 

2435.469 

2549.030 

2662.871 

465.128 

465.399 

465.363 

464.987 

464.324 

2249.246 

2317.887 

2386.543 

2455.148 

2523.802 

−45.187 

−44.841 

−44.521 

−44.221 

−43.942 

3100 

3200 

3300 

3400 

3500 

1142.173 

1144.407 

1146.456 

1148.338 

1150.072 

2614.143 

2650.442 

2685.689 

2719.942 

2753.255 

1718.347 

1746.911 

1774.827 

1802.123 

1828.825 

2776.968 

2891.299 

3005.843 

3120.584 

3235.506 

463.285 

461.920 

460.209 

458.118 

455.655 

2592.392 

2661.108 

2729.920 

2798.684 

2867.495 

−43.681 

−43.437 

−43.210 

−42.996 

−42.794 

3600 

3700 

3800 

3900 

4000 

1151.672 

1153.151 

1154.521 

1155.793 

1156.975 

2785.676 

2817.251 

2848.022 

2878.028 

2907.305 

1854.956 

1880.539 

1905.596 

1930.147 

1954.211 

3350.594 

3465.836 

3581.221 

3696.737 

3812.376 

452.848 

449.658 

446.058 

442.095 

437.750 

2936.486 

3005.575 

3074.692 

3143.842 

3213.264 

−42.606 

−42.430 

−42.264 

−42.106 

−41.960 

4100 

4200 

4300 

4400 

4500 

1158.076 

1159.102 

1160.061 

1160.958 

1161.798 

2935.888 

2963.807 

2991.093 

3017.772 

3043.872 

1977.808 

2000.953 

2023.663 

2045.954 

2067.841 

3928.130 

4043.989 

4159.948 

4275.999 

4392.138 

432.983 

427.827 

422.265 

416.309 

409.975 

3282.713 

3352.273 

3421.856 

3491.678 

3561.703 

−41.821 

−41.691 

−41.566 

−41.451 

−41.342 

4600 

4700 

4800 

4900 

5000 

1162.586 

1163.326 

1164.022 

1164.677 

1165.295 

3069.416 

3094.427 

3118.926 

3142.934 

3166.470 

2089.338 

2110.458 

2131.213 

2151.616 

2171.679 

4508.357 

4624.653 

4741.021 

4857.456 

4973.955 

403.203 

396.011 

388.450 

380.438 

372.081 

3631.889 

3702.091 

3772.576 

3843.062 

3913.931 

−41.241 

−41.143 

−41.053 

−40.967 

−40.888 

1115
 
3.550. Benzo[lm]phenanthro[5,4,3-abcd]perylene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 109278-08-2 

Point Group: C1 

Length: 15.88 Å 

Width: 11.62 Å 

Breadth: 4.981 Å 

L/B Ratio: 1.366 

Cartesian coordinates:

C -4.5053 -0.8915 0.1373 C 1.3538 -3.5941 0.0702 H 4.1216 4.2053 0.4198

C -5.8670 -0.5582 0.0934 C 0.0479 -3.2508 0.1943 H -0.0198 3.1523 0.8440

C -6.2602 0.7451 -0.1626 C 2.9826 -0.2300 -0.1152 H 1.7714 4.8165 0.9716

C -5.3101 1.7392 -0.3871 C 4.3246 -0.5942 -0.2893 H 5.7699 2.5092 -0.1785

C -3.9512 1.4325 -0.3438 C 4.6748 -1.9655 -0.3735 H 6.3684 0.1229 -0.5288

C -3.5311 0.1101 -0.0684 C 3.7149 -2.9330 -0.2535 H 5.7262 -2.2361 -0.5232

C -2.1322 -0.2104 -0.0015 C 2.6207 1.1465 0.0415 H 3.9840 -3.9945 -0.3006

C -1.1518 0.8190 -0.1273 C 3.6432 2.1160 0.0831 H 1.6654 -4.6448 0.0712

C -1.6309 2.1319 -0.4960 C 5.0026 1.7267 -0.1581 H -0.7289 -4.0228 0.3060

C -2.9436 2.4283 -0.5993 C 5.3304 0.4240 -0.3467 H -3.2739 3.4317 -0.8922

C -1.7496 -1.5465 0.1996 C 1.2600 1.5229 0.2196 H -0.8880 2.9103 -0.7196

C -0.3714 -1.8805 0.1681 C 1.0038 2.8352 0.6019 H -6.6181 -1.3383 0.2620

C 0.5931 -0.8564 0.0865 C 2.0232 3.7907 0.6820 H -7.3252 0.9980 -0.1936

C 0.2066 0.5164 0.0604 C 3.3259 3.4526 0.3908 H -5.6305 2.7652 -0.6005

C 1.9763 -1.2314 -0.0237 C -4.0770 -2.2393 0.3821 H -2.4247 -3.5838 0.5680

C 2.3532 -2.5812 -0.0684 C -2.7592 -2.5489 0.3993 H -4.8412 -3.0076 0.5461

1116
 
Table 3.550: Table of thermodynamic 

Benzo[lm]phenanthro[5,4,3-abcd]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

114.815 

242.692 

315.553 

S ◦

0.0 

357.415 

474.182 

536.122 

− G◦−H◦(298 K) 

T

∞

841.611 

628.394 

603.704 

H◦(T) − H◦(Tr) 

−55.276 

−48.420 

−30.842 

−16.896 

Δf H◦

499.248 

526.284 

511.877 

505.184 

Δf G◦

499.248 

574.171 

627.825 

657.586 

log Kf

∞

−299.910 

−163.968 

−137.392 

298.15 385.998 597.745 597.745 0.000 499.248 687.492 −120.443 

300 

350 

400 

450 

500 

388.666 

458.742 

523.680 

582.514 

635.105 

600.141 

665.372 

730.932 

796.071 

860.221 

597.752 

602.744 

614.671 

631.214 

650.918 

0.717 

21.920 

46.504 

74.186 

104.652 

499.028 

493.568 

488.832 

484.729 

481.163 

688.658 

720.708 

753.477 

786.809 

820.593 

−119.904 

−107.558 

−98.392 

−91.329 

−85.725 

600 

700 

800 

900 

1000 

723.215 

792.683 

848.137 

893.088 

930.026 

984.124 

1101.032 

1210.635 

1313.215 

1409.285 

696.217 

745.784 

797.116 

848.824 

900.119 

172.744 

248.674 

330.815 

417.952 

509.166 

475.328 

471.017 

468.063 

466.288 

465.534 

889.057 

958.379 

1028.208 

1098.326 

1168.601 

−77.398 

−71.514 

−67.134 

−63.744 

−61.040 

1100 

1200 

1300 

1400 

1500 

960.723 

986.468 

1008.230 

1026.752 

1042.614 

1499.409 

1584.139 

1663.982 

1739.396 

1810.789 

950.546 

999.851 

1047.897 

1094.621 

1140.007 

603.750 

701.146 

800.911 

902.684 

1006.173 

465.598 

466.338 

467.567 

469.148 

471.005 

1238.922 

1309.185 

1379.379 

1449.468 

1519.437 

−58.830 

−56.986 

−55.423 

−54.079 

−52.910 

1600 

1700 

1800 

1900 

2000 

1056.278 

1068.111 

1078.411 

1087.421 

1095.338 

1878.525 

1942.925 

2004.274 

2062.828 

2118.811 

1184.066 

1226.826 

1268.327 

1308.614 

1347.734 

1111.134 

1217.367 

1324.705 

1433.007 

1542.153 

472.998 

475.055 

477.097 

479.094 

480.993 

1589.265 

1658.941 

1728.568 

1798.021 

1867.403 

−51.883 

−50.972 

−50.161 

−49.430 

−48.771 

2100 

2200 

2300 

2400 

2500 

1102.325 

1108.518 

1114.028 

1118.949 

1123.360 

2172.425 

2223.851 

2273.251 

2320.769 

2366.538 

1385.738 

1422.673 

1458.588 

1493.528 

1527.539 

1652.043 

1762.591 

1873.724 

1985.378 

2097.497 

482.707 

484.239 

485.588 

486.673 

487.513 

1936.677 

2005.876 

2075.011 

2144.034 

2213.148 

−48.171 

−47.625 

−47.124 

−46.663 

−46.240 

2600 

2700 

2800 

2900 

3000 

1127.327 

1130.905 

1134.144 

1137.083 

1139.757 

2410.676 

2453.289 

2494.477 

2534.328 

2572.923 

1560.662 

1592.938 

1624.404 

1655.098 

1685.052 

2210.035 

2322.949 

2436.204 

2549.768 

2663.612 

488.067 

488.341 

488.308 

487.936 

487.276 

2282.099 

2351.121 

2420.159 

2489.145 

2558.180 

−45.847 

−45.484 

−45.148 

−44.833 

−44.541 

3100 

3200 

3300 

3400 

3500 

1142.198 

1144.430 

1146.477 

1148.358 

1150.090 

2610.335 

2646.634 

2681.882 

2716.136 

2749.450 

1714.299 

1742.871 

1770.794 

1798.097 

1824.805 

2777.712 

2892.045 

3006.592 

3121.335 

3236.258 

486.239 

484.877 

483.167 

481.078 

478.618 

2627.151 

2696.248 

2765.440 

2834.584 

2903.776 

−44.266 

−44.011 

−43.772 

−43.547 

−43.336 

3600 

3700 

3800 

3900 

4000 

1151.688 

1153.167 

1154.536 

1155.807 

1156.988 

2781.871 

2813.447 

2844.218 

2874.225 

2903.502 

1850.941 

1876.530 

1901.593 

1926.149 

1950.218 

3351.348 

3466.592 

3581.978 

3697.496 

3813.136 

475.812 

472.624 

469.026 

465.063 

460.720 

2973.148 

3042.618 

3112.114 

3181.645 

3251.447 

−43.138 

−42.953 

−42.778 

−42.612 

−42.459 

4100 

4200 

4300 

4400 

4500 

1158.088 

1159.114 

1160.072 

1160.968 

1161.808 

2932.085 

2960.004 

2987.290 

3013.970 

3040.070 

1973.819 

1996.968 

2019.683 

2041.978 

2063.869 

3928.891 

4044.751 

4160.711 

4276.764 

4392.903 

455.954 

450.799 

445.239 

439.283 

432.951 

3321.277 

3391.217 

3461.180 

3531.383 

3601.788 

−42.313 

−42.175 

−42.044 

−41.922 

−41.808 

4600 

4700 

4800 

4900 

5000 

1162.595 

1163.335 

1164.030 

1164.685 

1165.302 

3065.614 

3090.625 

3115.124 

3139.133 

3162.669 

2085.370 

2106.493 

2127.252 

2147.658 

2167.724 

4509.123 

4625.420 

4741.789 

4858.225 

4974.725 

426.179 

418.988 

411.429 

403.417 

395.060 

3672.354 

3742.936 

3813.801 

3884.667 

3955.916 

−41.700 

−41.597 

−41.502 

−41.410 

−41.326 

1117
 
3.551. Dibenzo[de,ij]naphtho[7,8,1,2,3-pqrst]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-00-2 

Point Group: Cs 

Length: 15.94 Å 

Width: 11.65 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.368 

Cartesian coordinates:

C -5.0161 0.5108 0.0000 C -3.6293 0.4253 0.0000 H -5.4886 1.5053 0.0000

C -5.8031 -0.6446 0.0000 C -3.0146 -0.8519 0.0000 H -6.8942 -0.5514 0.0000

C -5.2147 -1.8933 0.0000 C -1.5859 -0.9771 0.0000 H -5.8326 -2.7983 0.0000

C -3.8127 -2.0139 0.0000 C 0.6329 0.0596 0.0000 H -3.8187 -4.1929 0.0000

C -3.1794 -3.3025 0.0000 C 1.2207 -1.2374 0.0000 H -1.3440 -4.3984 0.0000

C -1.8280 -3.4151 0.0000 C 1.4466 1.2476 0.0000 H 0.8750 -3.3588 0.0000

C -0.9939 -2.2473 0.0000 C 2.6776 -1.3678 0.0000 H 1.4813 3.3879 0.0000

C 0.4129 -2.3581 0.0000 C 3.2847 -2.6070 0.0000 H -0.5242 4.7980 0.0000

C 0.8549 2.4809 0.0000 C 4.6883 -2.7284 0.0000 H -3.0001 5.0212 0.0000

C -0.5663 2.6301 0.0000 C 5.4798 -1.6110 0.0000 H -4.4457 2.9929 0.0000

C -1.1621 3.9070 0.0000 C 3.4850 -0.1915 0.0000 H 2.6624 -3.5151 0.0000

C -2.5359 4.0294 0.0000 C 4.8907 -0.3191 0.0000 H 5.1355 -3.7279 0.0000

C -3.3493 2.8914 0.0000 C 5.7029 0.8461 0.0000 H 6.5723 -1.6963 0.0000

C -0.7650 0.1846 0.0000 C 5.1259 2.0875 0.0000 H 6.7929 0.7330 0.0000

C -1.3804 1.4803 0.0000 C 3.7230 2.2207 0.0000 H 5.7455 2.9902 0.0000

C -2.7921 1.6190 0.0000 C 2.9029 1.1111 0.0000 H 3.2734 3.2257 0.0000

1118
 
Table 3.551: Table of thermodynamic data 

Dibenzo[de,ij]naphtho[7,8,1,2,3-pqrst]pentaphene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

118.023 

243.403 

315.274 

S ◦

0.0 

368.041 

486.331 

548.316 

− G◦−H◦(298 K) 

T

∞

854.086 

640.444 

615.783 

H◦(T) − H◦(Tr) 

−55.770 

−48.605 

−30.823 

−16.867 

Δf H◦

490.805 

517.656 

503.454 

496.770 

Δf G◦

490.805 

564.480 

616.972 

646.123 

log Kf

∞

−294.848 

−161.133 

−134.997 

298.15 385.135 609.835 609.835 0.000 490.805 675.445 −118.333 

300 

350 

400 

450 

500 

387.786 

457.535 

522.320 

581.105 

633.707 

612.226 

677.294 

742.681 

807.656 

871.658 

609.842 

614.822 

626.718 

643.220 

662.873 

0.715 

21.865 

46.385 

73.997 

104.392 

490.584 

485.070 

480.270 

476.098 

472.461 

676.588 

708.038 

740.215 

772.964 

806.172 

−117.802 

−105.667 

−96.660 

−89.721 

−84.219 

600 

700 

800 

900 

1000 

721.926 

791.536 

847.129 

892.203 

929.247 

995.315 

1112.035 

1221.493 

1323.963 

1419.945 

708.065 

757.524 

808.754 

860.370 

911.580 

172.350 

248.158 

330.191 

417.234 

508.365 

466.491 

462.059 

458.996 

457.127 

456.290 

873.505 

941.719 

1010.454 

1079.492 

1148.697 

−76.044 

−70.270 

−65.975 

−62.651 

−60.001 

1100 

1200 

1300 

1400 

1500 

960.034 

985.857 

1007.685 

1026.263 

1042.174 

1509.999 

1594.673 

1674.469 

1749.845 

1821.206 

961.931 

1011.167 

1059.151 

1105.819 

1151.154 

602.875 

700.207 

799.914 

901.636 

1005.078 

456.280 

456.956 

458.127 

459.657 

461.467 

1217.956 

1287.163 

1356.306 

1425.348 

1494.274 

−57.835 

−56.028 

−54.496 

−53.179 

−52.034 

1600 

1700 

1800 

1900 

2000 

1055.880 

1067.749 

1078.082 

1087.120 

1095.062 

1888.914 

1953.291 

2014.621 

2073.158 

2129.126 

1195.166 

1237.884 

1279.346 

1319.597 

1358.684 

1109.997 

1216.192 

1323.496 

1431.766 

1540.883 

463.418 

465.437 

467.445 

469.411 

471.280 

1563.062 

1631.700 

1700.291 

1768.711 

1837.060 

−51.028 

−50.135 

−49.340 

−48.624 

−47.978 

2100 

2200 

2300 

2400 

2500 

1102.072 

1108.284 

1113.812 

1118.749 

1123.174 

2182.727 

2234.142 

2283.532 

2331.041 

2376.802 

1396.657 

1433.564 

1469.453 

1504.369 

1538.357 

1650.747 

1761.271 

1872.381 

1984.014 

2096.114 

472.968 

474.476 

475.802 

476.867 

477.687 

1905.304 

1973.472 

2041.579 

2109.574 

2177.662 

−47.391 

−46.855 

−46.365 

−45.913 

−45.499 

2600 

2700 

2800 

2900 

3000 

1127.153 

1130.743 

1133.992 

1136.940 

1139.623 

2420.933 

2463.540 

2504.722 

2544.568 

2583.158 

1571.458 

1603.714 

1635.161 

1665.837 

1695.775 

2208.634 

2321.531 

2434.771 

2548.320 

2662.150 

478.223 

478.480 

478.432 

478.045 

477.371 

2245.586 

2313.583 

2381.596 

2449.558 

2517.569 

−45.113 

−44.758 

−44.428 

−44.120 

−43.834 

3100 

3200 

3300 

3400 

3500 

1142.072 

1144.311 

1146.365 

1148.252 

1149.990 

2620.566 

2656.862 

2692.106 

2726.357 

2759.667 

1725.006 

1753.562 

1781.472 

1808.761 

1835.456 

2776.237 

2890.557 

3005.093 

3119.825 

3234.738 

476.322 

474.946 

473.226 

471.126 

468.655 

2585.517 

2653.591 

2721.760 

2789.883 

2858.052 

−43.565 

−43.315 

−43.081 

−42.860 

−42.653 

3600 

3700 

3800 

3900 

4000 

1151.593 

1153.076 

1154.450 

1155.725 

1156.910 

2792.086 

2823.659 

2854.428 

2884.432 

2913.708 

1861.581 

1887.158 

1912.210 

1936.755 

1960.815 

3349.818 

3465.053 

3580.430 

3695.939 

3811.572 

465.839 

462.642 

459.035 

455.064 

450.713 

2926.403 

2994.851 

3063.327 

3131.837 

3200.618 

−42.460 

−42.279 

−42.107 

−41.945 

−41.795 

4100 

4200 

4300 

4400 

4500 

1158.014 

1159.043 

1160.004 

1160.903 

1161.746 

2942.288 

2970.206 

2997.491 

3024.169 

3050.267 

1984.406 

2007.546 

2030.252 

2052.539 

2074.422 

3927.319 

4043.172 

4159.125 

4275.171 

4391.304 

445.940 

440.777 

435.210 

429.248 

422.909 

3269.427 

3338.348 

3407.290 

3476.473 

3545.858 

−41.652 

−41.518 

−41.390 

−41.270 

−41.158 

4600 

4700 

4800 

4900 

5000 

1162.536 

1163.278 

1163.976 

1164.632 

1165.252 

3075.810 

3100.820 

3125.318 

3149.325 

3172.860 

2095.915 

2117.030 

2137.782 

2158.182 

2178.241 

4507.518 

4623.809 

4740.172 

4856.603 

4973.098 

416.131 

408.934 

401.369 

393.352 

384.991 

3615.404 

3684.968 

3754.813 

3824.660 

3894.890 

−41.053 

−40.953 

−40.860 

−40.771 

−40.689 

1119
 
3.552. Anthra[3,2,1,9,8-rstuva]benzo[ij]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-16-0 

Point Group: Cs 

Length: 16.06 Å 

Width: 11.38 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.412 

Cartesian coordinates:

C 5.0837 1.6830 0.0000 C 2.4946 0.5290 0.0000 H 6.1003 2.0932 0.0000

C 4.0082 2.4933 0.0000 C 2.1589 -2.2695 0.0000 H 4.1227 3.5836 0.0000

C 2.6578 1.9623 0.0000 C 1.0463 -1.4459 0.0000 H 1.6785 3.8692 0.0000

C 1.5629 2.7782 0.0000 C 1.2099 -0.0274 0.0000 H -0.7551 4.1529 0.0000

C 0.2330 2.2363 0.0000 C 0.0587 0.8189 0.0000 H -3.1738 4.4542 0.0000

C -0.8794 3.0628 0.0000 C -0.2863 -1.9812 0.0000 H -5.4619 3.4829 0.0000

C -2.1803 2.5190 0.0000 C -1.3863 -1.1736 0.0000 H -5.7848 1.0210 0.0000

C -3.3222 3.3684 0.0000 C -1.2294 0.2632 0.0000 H 4.4848 -3.6391 0.0000

C -4.5806 2.8330 0.0000 C -2.3610 1.1145 0.0000 H 6.7562 -2.6384 0.0000

C -4.7643 1.4340 0.0000 C -3.6852 0.5766 0.0000 H 7.0551 -0.1803 0.0000

C 4.9445 0.2400 0.0000 C -2.7404 -1.7257 0.0000 H 2.0379 -3.3598 0.0000

C 4.6151 -2.5510 0.0000 C -3.8591 -0.8739 0.0000 H -0.4098 -3.0765 0.0000

C 5.8691 -1.9961 0.0000 C -5.1450 -1.4323 0.0000 H -6.0153 -0.7579 0.0000

C 6.0416 -0.5971 0.0000 C -5.3246 -2.8057 0.0000 H -6.3351 -3.2269 0.0000

C 3.4620 -1.7220 0.0000 C -4.2162 -3.6505 0.0000 H -4.3546 -4.7365 0.0000

C 3.6308 -0.3175 0.0000 C -2.9394 -3.1136 0.0000 H -2.0595 -3.7754 0.0000

1120
 
Table 3.552: Table of thermodynamic data as a function of temperature for Anthra[3,2,1,9,8­

rstuva]benzo[ij]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −56.068 509.619 509.619 ∞

100 118.218 367.416 856.312 −48.890 536.185 583.072 −304.559 

200 244.951 486.204 641.342 −31.028 522.063 635.606 −166.000 

250 317.413 548.602 616.517 −16.979 515.472 664.754 −138.890 

298.15 387.605 610.530 610.530 0.000 509.619 694.051 −121.592 

300 390.265 612.936 610.537 0.720 509.402 695.194 −121.041 

350 460.150 678.398 615.547 21.998 504.016 726.598 −108.437 

400 524.933 744.136 627.514 46.649 499.348 758.711 −99.075 

450 583.633 809.415 644.105 74.389 495.304 791.379 −91.859 

500 636.108 873.676 663.860 104.908 491.791 824.493 −86.132 

600 724.033 997.745 709.260 173.091 486.046 891.602 −77.619 

700 793.364 1114.769 758.918 249.095 481.810 959.557 −71.602 

800 848.718 1224.455 810.330 331.300 478.918 1028.007 −67.121 

900 893.593 1327.100 862.110 418.491 477.198 1096.740 −63.652 

1000 930.471 1423.219 913.467 509.752 476.491 1165.624 −60.885 

1100 961.118 1513.384 963.949 604.378 476.597 1234.550 −58.623 

1200 986.823 1598.146 1013.303 701.812 477.374 1303.414 −56.735 

1300 1008.550 1678.016 1061.392 801.610 478.637 1372.205 −55.135 

1400 1027.042 1753.452 1108.156 903.414 480.249 1440.890 −53.759 

1500 1042.878 1824.864 1153.578 1006.930 482.133 1509.452 −52.563 

1600 1056.518 1892.616 1197.669 1111.917 484.151 1577.872 −51.511 

1700 1068.331 1957.030 1240.458 1218.173 486.232 1646.138 −50.579 

1800 1078.613 2018.392 1281.986 1325.532 488.295 1714.354 −49.748 

1900 1087.607 2076.956 1322.297 1433.853 490.311 1782.395 −49.000 

2000 1095.510 2132.948 1361.440 1543.017 492.228 1850.363 −48.326 

2100 1102.484 2186.571 1399.464 1652.924 493.958 1918.224 −47.712 

2200 1108.666 2238.004 1436.418 1763.487 495.506 1986.007 −47.153 

2300 1114.165 2287.409 1472.351 1874.634 496.869 2053.726 −46.641 

2400 1119.077 2334.934 1507.308 1986.301 497.968 2121.333 −46.169 

2500 1123.479 2380.707 1541.334 2098.433 498.819 2189.031 −45.736 

2600 1127.438 2424.850 1574.472 2210.982 499.385 2256.565 −45.334 

2700 1131.009 2467.468 1606.761 2323.907 499.670 2324.169 −44.963 

2800 1134.241 2508.659 1638.240 2437.172 499.647 2391.789 −44.618 

2900 1137.175 2548.513 1668.946 2550.746 499.284 2459.356 −44.297 

3000 1139.844 2587.111 1698.911 2664.599 498.633 2526.973 −43.998 

3100 1142.279 2624.526 1728.169 2778.707 497.605 2594.525 −43.717 

3200 1144.507 2660.828 1756.751 2893.048 496.250 2662.203 −43.455 

3300 1146.550 2696.078 1784.684 3007.602 494.549 2729.975 −43.211 

3400 1148.427 2730.334 1811.995 3122.352 492.467 2797.700 −42.981 

3500 1150.156 2763.650 1838.712 3237.282 490.013 2865.472 −42.764 

3600 1151.751 2796.073 1864.857 3352.379 487.213 2933.424 −42.562 

3700 1153.226 2827.650 1890.453 3467.628 484.031 3001.473 −42.372 

3800 1154.592 2858.423 1915.523 3583.020 480.439 3069.550 −42.193 

3900 1155.860 2888.431 1940.086 3698.544 476.482 3137.660 −42.023 

4000 1157.039 2917.710 1964.162 3814.189 472.144 3206.041 −41.866 

4100 1158.137 2946.294 1987.770 3929.949 467.383 3274.450 −41.716 

4200 1159.160 2974.214 2010.925 4045.814 462.233 3342.969 −41.575 

4300 1160.117 3001.501 2033.646 4161.778 456.677 3411.511 −41.441 

4400 1161.011 3028.182 2055.947 4277.835 450.726 3480.293 −41.315 

4500 1161.849 3054.283 2077.843 4393.979 444.398 3549.277 −41.198 

4600 1162.635 3079.828 2099.349 4510.203 437.630 3618.421 −41.088 

4700 1163.373 3104.840 2120.477 4626.504 430.443 3687.582 −40.982 

4800 1164.067 3129.340 2141.241 4742.876 422.887 3757.025 −40.884 

4900 1164.720 3153.349 2161.652 4859.316 414.879 3826.470 −40.790 

5000 1165.336 3176.886 2181.722 4975.819 406.526 3896.298 −40.704 

1121
 
3.553. Dibenzo[de,ij]naphtho[3,2,1,8,7-rstuv]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-92-9 

Point Group: Cs 

Length: 15.69 Å 

Width: 11.14 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.408 

Cartesian coordinates:

C 5.2817 1.5935 0.0000 C 0.3655 0.1432 0.0000 H 6.3769 1.6299 0.0000

C 4.5418 2.7548 0.0000 C 1.1422 -1.0499 0.0000 H 5.0432 3.7283 0.0000

C 3.1409 2.7064 0.0000 C -1.1731 2.5108 0.0000 H 2.5572 3.6399 0.0000

C 4.6323 0.3408 0.0000 C -1.9427 3.6935 0.0000 H 5.3238 -3.0191 0.0000

C 4.7510 -2.0847 0.0000 C -3.3180 3.6228 0.0000 H 6.4752 -0.8189 0.0000

C 5.3808 -0.8806 0.0000 C -3.9645 2.3805 0.0000 H 0.7832 -4.4593 0.0000

C 3.3224 -2.1623 0.0000 C -1.8188 1.2570 0.0000 H 3.2631 -4.3356 0.0000

C 1.2953 -3.4902 0.0000 C -3.2371 1.1991 0.0000 H -1.4024 -3.3502 0.0000

C 2.6571 -3.4223 0.0000 C -1.6739 -1.2195 0.0000 H 0.7474 3.5535 0.0000

C 0.5060 -2.3021 0.0000 C -1.0342 0.0599 0.0000 H -1.4345 4.6643 0.0000

C -0.9088 -2.3649 0.0000 C -3.1327 -1.2824 0.0000 H -3.9176 4.5391 0.0000

C 0.2520 2.5687 0.0000 C -3.8960 -0.1021 0.0000 H -5.0644 2.3344 0.0000

C 2.5695 -0.9851 0.0000 C -5.2966 -0.1906 0.0000 H -5.8851 0.7398 0.0000

C 3.2249 0.2888 0.0000 C -5.9305 -1.4204 0.0000 H -7.0239 -1.4749 0.0000

C 2.4716 1.4921 0.0000 C -5.1736 -2.5925 0.0000 H -5.6736 -3.5664 0.0000

C 1.0111 1.4289 0.0000 C -3.7919 -2.5217 0.0000 H -3.1888 -3.4428 0.0000

1122
 
Table 3.553: Table of thermodynamic data 

Dibenzo[de,ij]naphtho[3,2,1,8,7-rstuv]pentaphene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

117.238 

242.806 

314.747 

S ◦

0.0 

362.547 

480.343 

542.202 

− G◦−H◦(298 K) 

T

∞

847.372 

634.196 

609.574 

H◦(T) − H◦(Tr) 

−55.539 

−48.483 

−30.771 

−16.843 

Δf H◦

474.629 

501.603 

487.331 

480.619 

Δf G◦

474.629 

548.976 

602.046 

631.500 

log Kf

∞

−286.750 

−157.235 

−131.942 

298.15 384.664 603.634 603.634 0.000 474.629 661.118 −115.823 

300 

350 

400 

450 

500 

387.317 

457.119 

521.953 

580.780 

633.421 

606.021 

671.021 

736.356 

801.291 

865.260 

603.641 

608.615 

620.500 

636.987 

656.626 

0.714 

21.842 

46.343 

73.937 

104.317 

474.408 

468.872 

464.052 

459.862 

456.211 

662.273 

694.035 

726.527 

759.593 

793.121 

−115.310 

−103.577 

−94.873 

−88.169 

−82.855 

600 

700 

800 

900 

1000 

721.702 

791.359 

846.987 

892.088 

929.152 

988.871 

1105.560 

1214.997 

1317.451 

1413.422 

701.788 

751.221 

802.428 

854.024 

905.217 

172.250 

248.037 

330.055 

417.085 

508.206 

450.215 

445.763 

442.685 

440.802 

439.955 

861.096 

929.955 

999.340 

1069.028 

1138.885 

−74.963 

−69.393 

−65.249 

−62.043 

−59.488 

1100 

1200 

1300 

1400 

1500 

959.955 

985.790 

1007.627 

1026.214 

1042.131 

1503.469 

1588.135 

1667.927 

1743.298 

1814.657 

955.553 

1004.776 

1052.748 

1099.407 

1144.733 

602.707 

700.031 

799.732 

901.449 

1004.886 

439.937 

440.605 

441.769 

443.294 

445.099 

1208.796 

1278.657 

1348.453 

1418.150 

1487.730 

−57.400 

−55.657 

−54.180 

−52.911 

−51.806 

1600 

1700 

1800 

1900 

2000 

1055.842 

1067.716 

1078.052 

1087.094 

1095.038 

1882.363 

1946.737 

2008.066 

2066.601 

2122.568 

1188.737 

1231.447 

1272.903 

1313.148 

1352.230 

1109.801 

1215.993 

1323.293 

1431.561 

1540.676 

447.047 

449.063 

451.067 

453.030 

454.897 

1557.174 

1626.467 

1695.713 

1764.789 

1833.794 

−50.835 

−49.974 

−49.207 

−48.516 

−47.893 

2100 

2200 

2300 

2400 

2500 

1102.050 

1108.265 

1113.794 

1118.733 

1123.159 

2176.168 

2227.582 

2276.970 

2324.479 

2370.239 

1390.198 

1427.100 

1462.984 

1497.896 

1531.881 

1650.537 

1761.059 

1872.167 

1983.798 

2095.897 

456.583 

458.089 

459.413 

460.476 

461.294 

1902.693 

1971.518 

2040.281 

2108.932 

2177.676 

−47.326 

−46.809 

−46.335 

−45.899 

−45.499 

2600 

2700 

2800 

2900 

3000 

1127.139 

1130.730 

1133.980 

1136.929 

1139.613 

2414.369 

2456.976 

2498.158 

2538.003 

2576.593 

1564.979 

1597.231 

1628.676 

1659.349 

1689.284 

2208.415 

2321.312 

2434.550 

2548.098 

2661.927 

461.829 

462.085 

462.035 

461.647 

460.972 

2246.257 

2314.910 

2383.580 

2452.198 

2520.866 

−45.127 

−44.784 

−44.465 

−44.168 

−43.891 

3100 

3200 

3300 

3400 

3500 

1142.062 

1144.302 

1146.356 

1148.244 

1149.982 

2614.001 

2650.296 

2685.540 

2719.791 

2753.101 

1718.513 

1747.067 

1774.974 

1802.262 

1828.955 

2776.012 

2890.332 

3004.867 

3119.598 

3234.511 

459.922 

458.546 

456.824 

454.724 

452.252 

2589.470 

2658.200 

2727.026 

2795.805 

2864.632 

−43.631 

−43.390 

−43.164 

−42.951 

−42.751 

3600 

3700 

3800 

3900 

4000 

1151.586 

1153.070 

1154.444 

1155.719 

1156.904 

2785.520 

2817.092 

2847.861 

2877.865 

2907.140 

1855.078 

1880.653 

1905.703 

1930.247 

1954.305 

3349.590 

3464.824 

3580.200 

3695.709 

3811.341 

449.436 

446.237 

442.630 

438.659 

434.307 

2933.639 

3002.744 

3071.876 

3141.043 

3210.481 

−42.565 

−42.390 

−42.225 

−42.069 

−41.924 

4100 

4200 

4300 

4400 

4500 

1158.008 

1159.038 

1159.999 

1160.899 

1161.741 

2935.721 

2963.639 

2990.923 

3017.601 

3043.699 

1977.895 

2001.034 

2023.739 

2046.024 

2067.906 

3927.087 

4042.940 

4158.893 

4274.938 

4391.071 

429.533 

424.370 

418.802 

412.840 

406.500 

3279.947 

3349.524 

3419.123 

3488.962 

3559.005 

−41.786 

−41.657 

−41.533 

−41.418 

−41.311 

4600 

4700 

4800 

4900 

5000 

1162.532 

1163.274 

1163.972 

1164.629 

1165.248 

3069.242 

3094.252 

3118.750 

3142.757 

3166.292 

2089.397 

2110.512 

2131.263 

2151.661 

2171.719 

4507.285 

4623.575 

4739.938 

4856.368 

4972.862 

399.722 

392.525 

384.959 

376.942 

368.580 

3629.207 

3699.428 

3769.929 

3840.433 

3911.320 

−41.210 

−41.114 

−41.024 

−40.939 

−40.860 

1123
 
3.554. Naphtho[2,3-a]coronene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 190-74-9 

Point Group: C2v 

Length: 16.54 Å 

Width: 11.65 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.420 

Cartesian coordinates:

C -0.6964 2.8495 0.0000 C 1.6949 -1.4316 0.0000 H -1.6520 3.3963 0.0000

C 0.4943 3.5298 0.0000 C 1.7027 -2.8367 0.0000 H 0.5086 4.6257 0.0000

C 1.7211 2.8256 0.0000 C 2.9527 -3.5332 0.0000 H 5.1096 3.3554 0.0000

C 1.7041 1.4206 0.0000 C 4.1309 -2.8539 0.0000 H 2.9667 4.6101 0.0000

C 4.1494 2.8270 0.0000 C 4.1508 -1.4237 0.0000 H 6.3163 -1.2616 0.0000

C 2.9756 3.5140 0.0000 C 2.9382 -0.7217 0.0000 H 6.3243 1.2207 0.0000

C 4.1599 1.3967 0.0000 C -2.0060 -0.7066 0.0000 H -1.6740 -3.3855 0.0000

C 2.9428 0.7026 0.0000 C -2.0014 0.7195 0.0000 H 0.4787 -4.6289 0.0000

C 5.3742 -0.7014 0.0000 C -3.2065 1.4056 0.0000 H 2.9368 -4.6292 0.0000

C 5.3786 0.6666 0.0000 C -3.2156 -1.3847 0.0000 H 5.0877 -3.3885 0.0000

C 0.4656 0.7205 0.0000 C -4.4402 -0.6924 0.0000 H -3.2010 2.5076 0.0000

C -0.7347 1.4343 0.0000 C -4.4356 0.7212 0.0000 H -3.2172 -2.4867 0.0000

C 0.4609 -0.7235 0.0000 C -5.6790 1.4213 0.0000 H -5.6661 2.5170 0.0000

C -0.7440 -1.4295 0.0000 C -6.8566 0.7322 0.0000 H -7.8141 1.2635 0.0000

C -0.7148 -2.8449 0.0000 C -6.8612 -0.6877 0.0000 H -7.8221 -1.2127 0.0000

C 0.4715 -3.5330 0.0000 C -5.6882 -1.3844 0.0000 H -5.6823 -2.4801 0.0000

1124
 
Table 3.554: Table of thermodynamic data as a function of temperature for Naphtho[2,3-a]coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.305 456.962 456.962 ∞

100 115.702 353.645 837.284 −48.364 484.054 532.317 −278.048 

200 242.286 470.607 624.437 −30.766 469.668 586.330 −153.131 

250 314.745 532.411 599.812 −16.850 462.943 616.273 −128.760 

298.15 384.944 593.869 593.869 0.000 456.962 646.362 −113.238 

300 387.604 596.258 593.876 0.715 456.740 647.535 −112.744 

350 457.527 661.313 598.854 21.861 451.222 679.783 −101.450 

400 522.389 726.705 610.749 46.382 446.424 712.760 −93.075 

450 581.202 791.690 627.250 73.998 442.256 746.307 −86.627 

500 633.815 855.703 646.905 104.399 438.625 780.313 −81.517 

600 722.040 979.380 692.100 172.368 432.666 849.241 −73.931 

700 791.663 1096.119 741.565 248.187 428.245 919.047 −68.579 

800 847.272 1205.595 792.802 330.235 425.196 989.373 −64.598 

900 892.362 1308.082 844.424 417.292 423.342 1060.000 −61.520 

1000 929.418 1404.081 895.641 508.440 422.522 1130.792 −59.065 

1100 960.212 1494.153 946.000 602.968 422.530 1201.637 −57.060 

1200 986.038 1578.841 995.244 700.317 423.223 1272.428 −55.386 

1300 1007.865 1658.652 1043.235 800.042 424.412 1343.153 −53.967 

1400 1026.439 1734.041 1089.911 901.782 425.960 1413.776 −52.748 

1500 1042.345 1805.414 1135.254 1005.241 427.787 1484.281 −51.686 

1600 1056.044 1873.134 1179.273 1110.178 429.755 1554.648 −50.753 

1700 1067.906 1937.521 1221.998 1216.389 431.791 1624.863 −49.925 

1800 1078.231 1998.859 1263.466 1323.708 433.813 1695.031 −49.188 

1900 1087.261 2057.404 1303.724 1431.992 435.794 1765.027 −48.523 

2000 1095.196 2113.379 1342.817 1541.123 437.677 1834.951 −47.923 

2100 1102.198 2166.987 1380.796 1651.000 439.378 1904.769 −47.378 

2200 1108.404 2218.407 1417.709 1761.536 440.898 1974.512 −46.880 

2300 1113.925 2267.802 1453.602 1872.658 442.236 2044.191 −46.424 

2400 1118.855 2315.316 1488.524 1984.302 443.312 2113.760 −46.004 

2500 1123.274 2361.081 1522.516 2096.412 444.142 2183.419 −45.619 

2600 1127.248 2405.215 1555.622 2208.942 444.688 2252.916 −45.261 

2700 1130.833 2447.827 1587.883 2321.849 444.955 2322.485 −44.930 

2800 1134.077 2489.012 1619.334 2435.097 444.915 2392.069 −44.624 

2900 1137.021 2528.860 1650.014 2548.654 444.536 2461.601 −44.337 

3000 1139.700 2567.453 1679.955 2662.492 443.870 2531.183 −44.071 

3100 1142.145 2604.864 1709.191 2776.587 442.828 2600.701 −43.821 

3200 1144.381 2641.161 1737.751 2890.914 441.460 2670.345 −43.588 

3300 1146.431 2676.408 1765.663 3005.456 439.746 2740.085 −43.371 

3400 1148.314 2710.660 1792.956 3120.195 437.653 2809.777 −43.166 

3500 1150.049 2743.973 1819.654 3235.114 435.188 2879.516 −42.974 

3600 1151.650 2776.393 1845.782 3350.200 432.378 2949.436 −42.794 

3700 1153.130 2807.968 1871.362 3465.440 429.186 3019.453 −42.626 

3800 1154.502 2838.738 1896.416 3580.823 425.585 3089.498 −42.467 

3900 1155.774 2868.744 1920.965 3696.337 421.619 3159.577 −42.317 

4000 1156.957 2898.020 1945.027 3811.975 417.273 3229.927 −42.178 

4100 1158.059 2926.602 1968.620 3927.726 412.504 3300.305 −42.046 

4200 1159.086 2954.521 1991.763 4043.584 407.346 3370.794 −41.921 

4300 1160.046 2981.806 2014.471 4159.541 401.783 3441.305 −41.803 

4400 1160.943 3008.486 2036.760 4275.591 395.825 3512.056 −41.693 

4500 1161.784 3034.585 2058.645 4391.728 389.490 3583.009 −41.590 

4600 1162.573 3060.128 2080.140 4507.946 382.716 3654.124 −41.493 

4700 1163.313 3085.139 2101.258 4624.241 375.523 3725.255 −41.401 

4800 1164.010 3109.638 2122.012 4740.607 367.961 3796.668 −41.315 

4900 1164.665 3133.646 2142.413 4857.041 359.947 3868.083 −41.233 

5000 1165.283 3157.182 2162.474 4973.539 351.589 3939.881 −41.159 

1125
 
3.555. Anthra[2,1,9,8,7-defghi]benzo[st]pentacene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-08-0 

Point Group: Cs 

Length: 16.57 Å 

Width: 11.67 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.420 

Cartesian coordinates:

C -2.9033 -1.6717 0.0000 C -4.1077 -0.9190 0.0000 H -2.9601 -2.7725 0.0000

C -2.7780 1.1402 0.0000 C -4.0550 0.4886 0.0000 H -1.4182 4.2920 0.0000

C -1.4826 3.1979 0.0000 C -5.2709 1.2197 0.0000 H -3.6259 3.1418 0.0000

C -2.6848 2.5703 0.0000 C -6.4773 0.5703 0.0000 H 1.0220 4.1849 0.0000

C -0.2638 2.4430 0.0000 C -6.5271 -0.8405 0.0000 H -1.4459 -3.7358 0.0000

C 0.9817 3.0886 0.0000 C -5.3685 -1.5718 0.0000 H 0.6637 -5.0572 0.0000

C 2.0022 -1.9189 0.0000 C 3.2884 -1.2384 0.0000 H 2.8700 -3.8959 0.0000

C -0.4711 -3.2242 0.0000 C 4.4906 -1.9491 0.0000 H -5.2169 2.3190 0.0000

C 0.7072 -3.9631 0.0000 C 5.7112 -1.2824 0.0000 H -7.4133 1.1385 0.0000

C 1.9328 -3.3183 0.0000 C 5.7556 0.1040 0.0000 H -7.5009 -1.3410 0.0000

C -0.4379 -1.8290 0.0000 C 3.3257 0.1736 0.0000 H -5.3979 -2.6673 0.0000

C 0.8097 -1.1668 0.0000 C 4.5677 0.8443 0.0000 H 4.4578 -3.0495 0.0000

C 0.8645 0.2761 0.0000 C 4.5915 2.2864 0.0000 H 6.6425 -1.8584 0.0000

C -0.3296 1.0320 0.0000 C 3.4465 3.0026 0.0000 H 6.7197 0.6250 0.0000

C -1.6063 0.3773 0.0000 C 2.1591 2.3505 0.0000 H 5.5687 2.7830 0.0000

C -1.6759 -1.0541 0.0000 C 2.1048 0.9325 0.0000 H 3.4656 4.0986 0.0000

1126
 
Table 3.555: Table of thermodynamic data as a function of temperature for Anthra[2,1,9,8,7­

defghi]benzo[st]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.634 476.097 476.097 ∞

100 117.435 362.115 847.886 −48.577 502.976 550.393 −287.490 

200 243.322 480.155 634.295 −30.828 488.741 603.494 −157.613 

250 315.343 542.139 609.628 −16.872 482.057 632.954 −132.246 

298.15 385.285 603.678 603.678 0.000 476.097 662.573 −116.078 

300 387.939 606.070 603.685 0.715 475.877 663.728 −115.563 

350 457.728 671.164 608.667 21.874 470.372 695.484 −103.793 

400 522.527 736.579 620.568 46.404 465.582 727.968 −95.061 

450 581.309 801.579 637.076 74.026 461.420 761.021 −88.335 

500 633.901 865.601 656.738 104.432 457.793 794.533 −83.003 

600 722.090 989.291 701.945 172.407 451.841 862.469 −75.083 

700 791.672 1106.034 751.420 248.230 447.423 931.284 −69.492 

800 847.240 1215.509 802.664 330.276 444.373 1000.619 −65.332 

900 892.294 1317.990 854.292 417.329 442.514 1070.255 −62.115 

1000 929.323 1413.981 905.513 508.468 441.686 1140.057 −59.549 

1100 960.098 1504.042 955.874 602.985 441.683 1209.912 −57.453 

1200 985.910 1588.720 1005.118 700.323 442.364 1279.714 −55.703 

1300 1007.731 1668.521 1053.110 800.035 443.540 1349.452 −54.221 

1400 1026.303 1743.899 1099.785 901.761 445.074 1419.088 −52.946 

1500 1042.209 1815.263 1145.126 1005.206 446.888 1488.609 −51.837 

1600 1055.910 1882.974 1189.144 1110.129 448.842 1557.991 −50.862 

1700 1067.776 1947.353 1231.866 1216.327 450.865 1627.223 −49.997 

1800 1078.106 2008.684 1273.333 1323.633 452.875 1696.408 −49.227 

1900 1087.141 2067.222 1313.587 1431.905 454.843 1765.421 −48.534 

2000 1095.081 2123.191 1352.679 1541.025 456.714 1834.364 −47.908 

2100 1102.089 2176.793 1390.655 1650.890 458.404 1903.201 −47.339 

2200 1108.300 2228.209 1427.565 1761.416 459.914 1971.963 −46.819 

2300 1113.826 2277.599 1463.456 1872.528 461.241 2040.663 −46.344 

2400 1118.762 2325.109 1498.375 1984.162 462.307 2109.252 −45.906 

2500 1123.186 2370.871 1532.365 2096.263 463.128 2177.932 −45.504 

2600 1127.164 2415.002 1565.469 2208.784 463.665 2246.450 −45.131 

2700 1130.753 2457.610 1597.727 2321.683 463.924 2315.040 −44.786 

2800 1134.001 2498.792 1629.177 2434.923 463.877 2383.646 −44.467 

2900 1136.949 2538.638 1659.854 2548.473 463.491 2452.201 −44.168 

3000 1139.632 2577.228 1689.793 2662.304 462.818 2520.805 −43.890 

3100 1142.080 2614.637 1719.027 2776.392 461.769 2589.346 −43.629 

3200 1144.319 2650.932 1747.585 2890.713 460.395 2658.013 −43.387 

3300 1146.372 2686.177 1775.495 3005.249 458.675 2726.775 −43.160 

3400 1148.258 2720.428 1802.786 3119.982 456.575 2795.490 −42.947 

3500 1149.996 2753.738 1829.483 3234.896 454.105 2864.253 −42.746 

3600 1151.599 2786.158 1855.609 3349.977 451.290 2933.196 −42.559 

3700 1153.082 2817.731 1881.187 3465.212 448.093 3002.237 −42.383 

3800 1154.455 2848.500 1906.240 3580.589 444.487 3071.306 −42.217 

3900 1155.730 2878.504 1930.786 3696.099 440.517 3140.409 −42.060 

4000 1156.915 2907.780 1954.847 3811.732 436.166 3209.783 −41.915 

4100 1158.018 2936.361 1978.439 3927.480 431.393 3279.185 −41.776 

4200 1159.047 2964.279 2001.580 4043.333 426.231 3348.698 −41.646 

4300 1160.008 2991.563 2024.287 4159.287 420.664 3418.233 −41.522 

4400 1160.907 3018.241 2046.575 4275.333 414.703 3488.008 −41.407 

4500 1161.749 3044.340 2068.458 4391.466 408.364 3557.987 −41.299 

4600 1162.539 3069.883 2089.952 4507.681 401.587 3628.125 −41.198 

4700 1163.281 3094.892 2111.068 4623.973 394.390 3698.281 −41.101 

4800 1163.979 3119.391 2131.821 4740.336 386.825 3768.719 −41.011 

4900 1164.635 3143.398 2152.221 4856.767 378.808 3839.159 −40.925 

5000 1165.255 3166.933 2172.281 4973.262 370.447 3909.982 −40.846 

1127
 
3.556. Dibenzo[a,j]coronene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 190-72-7 

Point Group: D2h 

Length: 16.56 Å 

Width: 11.66 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.420 

Cartesian coordinates:

C -2.4111 2.8536 0.0000 C 1.2392 -0.7227 0.0000 H -3.3709 3.3927 0.0000

C -1.2280 3.5339 0.0000 C 2.4420 -1.4314 0.0000 H -1.2127 4.6298 0.0000

C 0.0079 2.8312 0.0000 C 2.4500 1.4177 0.0000 H 3.3898 3.3738 0.0000

C 0.0040 1.4258 0.0000 C 1.2432 0.7157 0.0000 H 1.2385 4.6230 0.0000

C 2.4270 2.8400 0.0000 C -3.7013 -0.6930 0.0000 H -3.3899 -3.3738 0.0000

C 1.2478 3.5270 0.0000 C -3.6974 0.7137 0.0000 H -1.2386 -4.6230 0.0000

C -1.2392 0.7227 0.0000 C -4.9295 1.4037 0.0000 H 1.2126 -4.6299 0.0000

C -2.4420 1.4314 0.0000 C -6.1228 0.7190 0.0000 H 3.3709 -3.3928 0.0000

C -1.2433 -0.7158 0.0000 C -6.1267 -0.6846 0.0000 H -4.9152 2.5044 0.0000

C -2.4500 -1.4177 0.0000 C -4.9374 -1.3760 0.0000 H -7.0728 1.2632 0.0000

C -2.4270 -2.8401 0.0000 C 3.7013 0.6931 0.0000 H -7.0798 -1.2235 0.0000

C -1.2478 -3.5271 0.0000 C 3.6974 -0.7138 0.0000 H -4.9292 -2.4768 0.0000

C -0.0040 -1.4259 0.0000 C 4.9296 -1.4037 0.0000 H 4.9154 -2.5043 0.0000

C -0.0079 -2.8313 0.0000 C 6.1229 -0.7189 0.0000 H 7.0729 -1.2630 0.0000

C 1.2280 -3.5340 0.0000 C 6.1268 0.6848 0.0000 H 7.0798 1.2236 0.0000

C 2.4111 -2.8536 0.0000 C 4.9373 1.3761 0.0000 H 4.9291 2.4769 0.0000

1128
 
Table 3.556: Table of thermodynamic data as a function of temperature for Dibenzo[a,j]coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.643 459.921 459.921 ∞

100 117.864 350.809 836.123 −48.531 486.846 535.393 −279.655 

200 243.046 468.900 622.795 −30.779 472.614 589.618 −153.989 

250 314.826 530.796 598.169 −16.843 465.910 619.643 −129.465 

298.15 384.608 592.229 592.229 0.000 459.921 649.810 −113.842 

300 387.257 594.616 592.236 0.714 459.699 650.986 −113.344 

350 456.955 659.598 597.209 21.836 454.157 683.318 −101.978 

400 521.720 724.907 609.090 46.327 449.328 716.383 −93.548 

450 580.505 789.811 625.571 73.908 445.125 750.022 −87.059 

500 633.120 853.750 645.202 104.274 441.459 784.124 −81.915 

600 721.373 977.303 690.345 172.175 435.432 853.253 −74.281 

700 791.014 1093.940 739.757 247.928 430.946 923.272 −68.894 

800 846.631 1203.330 790.941 329.911 427.832 993.821 −64.889 

900 891.727 1305.742 842.514 416.905 425.914 1064.678 −61.791 

1000 928.792 1401.675 893.686 507.990 425.031 1135.708 −59.322 

1100 959.601 1491.688 944.001 602.456 424.977 1206.796 −57.305 

1200 985.447 1576.324 993.203 699.745 425.610 1277.836 −55.622 

1300 1007.298 1656.089 1041.156 799.412 426.741 1348.815 −54.195 

1400 1025.900 1731.436 1087.796 901.096 428.234 1419.696 −52.968 

1500 1041.834 1802.773 1133.105 1004.503 430.008 1490.464 −51.902 

1600 1055.561 1870.461 1177.092 1109.390 431.927 1561.097 −50.964 

1700 1067.452 1934.819 1219.787 1215.554 433.915 1631.581 −50.131 

1800 1077.804 1996.133 1261.228 1322.829 435.894 1702.020 −49.390 

1900 1086.860 2054.654 1301.459 1431.072 437.833 1772.290 −48.723 

2000 1094.819 2110.610 1340.528 1540.164 439.677 1842.490 −48.120 

2100 1101.844 2164.200 1378.483 1650.005 441.342 1912.586 −47.572 

2200 1108.071 2215.604 1415.374 1760.507 442.828 1982.608 −47.072 

2300 1113.612 2264.984 1451.247 1871.596 444.133 2052.568 −46.614 

2400 1118.562 2312.486 1486.149 1983.209 445.178 2122.419 −46.192 

2500 1122.998 2358.239 1520.123 2095.291 445.980 2192.362 −45.806 

2600 1126.987 2402.363 1553.212 2207.794 446.499 2262.144 −45.446 

2700 1130.587 2444.965 1585.455 2320.676 446.741 2331.998 −45.114 

2800 1133.845 2486.141 1616.891 2433.900 446.677 2401.869 −44.806 

2900 1136.802 2525.982 1647.556 2547.435 446.276 2471.689 −44.519 

3000 1139.493 2564.567 1677.483 2661.251 445.589 2541.559 −44.252 

3100 1141.948 2601.972 1706.705 2775.325 444.526 2611.366 −44.000 

3200 1144.194 2638.263 1735.252 2889.634 443.139 2681.299 −43.767 

3300 1146.254 2673.504 1763.153 3004.158 441.407 2751.329 −43.549 

3400 1148.146 2707.751 1790.434 3118.879 439.296 2821.312 −43.343 

3500 1149.889 2741.059 1817.121 3233.782 436.815 2891.342 −43.150 

3600 1151.498 2773.475 1843.238 3348.853 433.990 2961.554 −42.970 

3700 1152.985 2805.045 1868.808 3464.078 430.783 3031.863 −42.801 

3800 1154.363 2835.812 1893.852 3579.446 427.167 3102.200 −42.642 

3900 1155.642 2865.814 1918.391 3694.947 423.188 3172.572 −42.491 

4000 1156.831 2895.087 1942.444 3810.571 418.828 3243.215 −42.351 

4100 1157.938 2923.666 1966.030 3926.310 414.048 3313.886 −42.219 

4200 1158.970 2951.582 1989.164 4042.156 408.878 3384.669 −42.094 

4300 1159.935 2978.865 2011.864 4158.102 403.303 3455.474 −41.975 

4400 1160.837 3005.542 2034.146 4274.141 397.334 3526.519 −41.864 

4500 1161.682 3031.638 2056.023 4390.268 390.989 3597.768 −41.761 

4600 1162.475 3057.180 2077.511 4506.476 384.205 3669.177 −41.664 

4700 1163.219 3082.188 2098.622 4622.761 377.002 3740.603 −41.571 

4800 1163.919 3106.685 2119.369 4739.118 369.431 3812.311 −41.486 

4900 1164.578 3130.691 2139.764 4855.543 361.409 3884.022 −41.403 

5000 1165.199 3154.225 2159.819 4972.033 353.042 3956.115 −41.328 

1129
 
3.557. Anthra[2,1,9,8,7-defghi]benzo[uv]pentacene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-13-7 

Point Group: Cs 

Length: 16.74 Å 

Width: 11.36 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.474 

Cartesian coordinates:

C 0.5100 1.8254 0.0000 C -0.5960 -0.3418 0.0000 H 0.4662 2.9270 0.0000

C -0.4682 -3.1587 0.0000 C -0.6468 1.1043 0.0000 H -0.4243 -4.2549 0.0000

C -1.7186 -2.5171 0.0000 C 1.7990 1.1891 0.0000 H -5.0748 -3.2280 0.0000

C -4.1441 -2.6490 0.0000 C 2.9657 1.9309 0.0000 H -2.8690 -4.3661 0.0000

C -2.9362 -3.2721 0.0000 C 3.1042 -0.8888 0.0000 H -6.5529 1.2972 0.0000

C -4.2313 -1.2214 0.0000 C 1.8649 -0.2371 0.0000 H -6.4071 -1.1821 0.0000

C -5.5802 0.7920 0.0000 C 0.6479 -0.9945 0.0000 H -1.1503 3.7527 0.0000

C -5.5004 -0.5662 0.0000 C 0.7051 -2.4165 0.0000 H -3.3808 4.8547 0.0000

C -4.3970 1.5959 0.0000 C 1.9953 -3.0561 0.0000 H -5.4587 3.4886 0.0000

C -2.0656 3.1408 0.0000 C 3.1348 -2.3269 0.0000 H 2.9231 3.0271 0.0000

C -3.3245 3.7611 0.0000 C 4.2248 1.2906 0.0000 H 2.0276 -4.1517 0.0000

C -4.4745 3.0068 0.0000 C 4.3044 -0.1205 0.0000 H 4.1242 -2.8100 0.0000

C -1.9538 1.7603 0.0000 C 5.5882 -0.7349 0.0000 H 5.6335 -1.8348 0.0000

C -3.1353 0.9701 0.0000 C 6.7259 0.0218 0.0000 H 7.7117 -0.4545 0.0000

C -3.0628 -0.4598 0.0000 C 6.6443 1.4356 0.0000 H 7.5693 2.0215 0.0000

C -1.7835 -1.1069 0.0000 C 5.4270 2.0559 0.0000 H 5.3546 3.1495 0.0000

1130
 
Table 3.557: Table of thermodynamic data as a function of temperature for Anthra[2,1,9,8,7­

defghi]benzo[uv]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.595 486.538 486.538 ∞

100 116.759 361.493 847.353 −48.586 513.408 560.887 −292.971 

200 243.415 479.232 633.612 −30.876 499.134 614.072 −160.376 

250 315.866 541.287 608.902 −16.904 492.466 643.577 −134.465 

298.15 386.043 602.941 602.941 0.000 486.538 673.234 −117.945 

300 388.702 605.337 602.948 0.717 486.319 674.390 −117.419 

350 458.586 670.558 607.939 21.917 480.855 706.180 −105.389 

400 523.393 736.088 619.863 46.490 476.108 738.690 −96.461 

450 582.142 801.188 636.401 74.154 471.989 771.766 −89.582 

500 634.687 865.296 656.095 104.601 468.403 805.295 −84.127 

600 722.779 989.121 701.371 172.650 462.524 873.255 −76.022 

700 792.285 1105.964 750.911 248.537 458.172 942.081 −70.298 

800 847.798 1215.517 802.215 330.642 455.180 1011.419 −66.038 

900 892.810 1318.061 853.897 417.748 453.374 1081.051 −62.741 

1000 929.802 1414.104 905.167 508.937 452.595 1150.843 −60.113 

1100 960.545 1504.210 955.573 603.501 452.639 1220.683 −57.964 

1200 986.328 1588.926 1004.858 700.881 453.363 1290.467 −56.171 

1300 1008.120 1668.758 1052.887 800.633 454.580 1360.183 −54.652 

1400 1026.665 1744.165 1099.596 902.397 456.151 1429.794 −53.345 

1500 1042.546 1815.553 1144.968 1005.878 458.000 1499.287 −52.209 

1600 1056.224 1883.285 1189.014 1110.833 459.987 1568.639 −51.210 

1700 1068.068 1947.682 1231.763 1217.061 462.040 1637.838 −50.324 

1800 1078.378 2009.029 1273.254 1324.395 464.078 1706.990 −49.535 

1900 1087.395 2067.581 1313.532 1432.694 466.072 1775.968 −48.824 

2000 1095.317 2123.563 1352.644 1541.838 467.968 1844.874 −48.182 

2100 1102.310 2177.176 1390.640 1651.726 469.681 1913.674 −47.599 

2200 1108.506 2228.602 1427.568 1762.273 471.212 1982.397 −47.067 

2300 1114.019 2278.001 1463.477 1873.405 472.559 2051.057 −46.580 

2400 1118.943 2325.519 1498.411 1985.058 473.644 2119.605 −46.131 

2500 1123.355 2371.287 1532.417 2097.176 474.483 2188.244 −45.720 

2600 1127.323 2415.425 1565.535 2209.714 475.036 2256.720 −45.337 

2700 1130.903 2458.039 1597.806 2322.628 475.310 2325.268 −44.984 

2800 1134.142 2499.226 1629.268 2435.883 475.277 2393.831 −44.657 

2900 1137.082 2539.077 1659.958 2549.447 474.905 2462.341 −44.351 

3000 1139.757 2577.672 1689.908 2663.291 474.245 2530.902 −44.066 

3100 1142.198 2615.085 1719.152 2777.390 473.209 2599.398 −43.799 

3200 1144.431 2651.384 1747.720 2891.723 471.846 2668.020 −43.550 

3300 1146.478 2686.631 1775.640 3006.270 470.137 2736.737 −43.318 

3400 1148.360 2720.886 1802.940 3121.014 468.048 2805.406 −43.099 

3500 1150.092 2754.199 1829.646 3235.937 465.588 2874.123 −42.893 

3600 1151.691 2786.621 1855.780 3351.027 462.782 2943.020 −42.701 

3700 1153.169 2818.196 1881.366 3466.271 459.594 3012.015 −42.521 

3800 1154.538 2848.968 1906.426 3581.658 455.996 3081.037 −42.351 

3900 1155.809 2878.974 1930.980 3697.176 452.034 3150.093 −42.190 

4000 1156.990 2908.252 1955.048 3812.816 447.691 3219.420 −42.040 

4100 1158.090 2936.835 1978.646 3928.571 442.925 3288.774 −41.899 

4200 1159.116 2964.754 2001.794 4044.432 437.770 3358.240 −41.765 

4300 1160.074 2992.040 2024.507 4160.392 432.210 3427.728 −41.638 

4400 1160.971 3018.720 2046.801 4276.445 426.255 3497.455 −41.519 

4500 1161.810 3044.820 2068.690 4392.584 419.923 3567.385 −41.408 

4600 1162.598 3070.364 2090.189 4508.805 413.151 3637.476 −41.304 

4700 1163.337 3095.375 2111.311 4625.102 405.961 3707.584 −41.204 

4800 1164.033 3119.875 2132.068 4741.471 398.401 3777.973 −41.112 

4900 1164.687 3143.883 2152.473 4857.907 390.390 3848.365 −41.023 

5000 1165.305 3167.419 2172.537 4974.407 382.034 3919.139 −40.942 

1131
 
3.558. Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-qrst]pentacene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-94-1 

Point Group: Cs 

Length: 16.59 Å 

Width: 11.13 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.490 

Cartesian coordinates:

C -0.3479 3.6165 0.0000 C -3.3857 -0.2282 0.0000 H -0.1849 4.7003 0.0000

C -1.6187 3.1034 0.0000 C -2.2583 -1.1163 0.0000 H -2.4952 3.7699 0.0000

C 0.1532 -1.4704 0.0000 C 1.5129 -0.9407 0.0000 H -1.5157 -4.4556 0.0000

C -1.3554 -3.3714 0.0000 C 2.6045 -1.7733 0.0000 H 0.7937 -3.5343 0.0000

C -0.0759 -2.8587 0.0000 C 1.7061 0.4810 0.0000 H -5.8967 -2.5783 0.0000

C -2.4654 -2.5089 0.0000 C 2.9995 1.0153 0.0000 H -3.9435 -4.1112 0.0000

C -4.8726 -2.1876 0.0000 C 3.1718 2.4345 0.0000 H -4.1615 3.1000 0.0000

C -3.8077 -3.0236 0.0000 C 2.1025 3.2733 0.0000 H -6.4618 2.1534 0.0000

C -4.6929 -0.7602 0.0000 C 0.7723 2.7524 0.0000 H -6.8095 -0.3067 0.0000

C -4.3116 2.0094 0.0000 C 0.5750 1.3601 0.0000 H 2.4580 -2.8657 0.0000

C -5.5998 1.4781 0.0000 C 4.1357 0.1378 0.0000 H 4.2013 2.8248 0.0000

C -5.7950 0.1077 0.0000 C 3.9281 -1.2550 0.0000 H 2.2402 4.3606 0.0000

C -0.9411 -0.5952 0.0000 C 5.0461 -2.1288 0.0000 H 4.8736 -3.2110 0.0000

C -0.7484 0.8365 0.0000 C 6.3204 -1.6235 0.0000 H 7.1848 -2.2956 0.0000

C -1.8419 1.7059 0.0000 C 6.5314 -0.2286 0.0000 H 7.5557 0.1582 0.0000

C -3.1957 1.1741 0.0000 C 5.4644 0.6323 0.0000 H 5.6143 1.7227 0.0000

1132
 
Table 3.558: Table of thermodynamic data as a function of temperature for Dinaphtho[2,1,8,7­

defg:2'

,1',8',7'-qrst]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.938 467.225 467.225 ∞

100 118.438 367.211 854.435 −48.722 493.959 540.865 −282.513 

200 244.011 485.792 640.277 −30.897 479.800 593.425 −154.984 

250 316.046 547.931 615.557 −16.907 473.150 622.600 −130.082 

298.15 386.003 609.595 609.595 0.000 467.225 651.936 −114.214 

300 388.657 611.991 609.603 0.717 467.005 653.080 −113.709 

350 458.450 677.197 614.593 21.911 461.536 684.538 −102.160 

400 523.242 742.708 626.514 46.478 456.782 716.717 −93.592 

450 582.006 807.791 643.047 74.135 452.656 749.462 −86.993 

500 634.572 871.885 662.736 104.575 449.063 782.661 −81.762 

600 722.698 995.692 708.002 172.614 443.175 849.963 −73.994 

700 792.211 1112.524 757.532 248.494 438.815 918.133 −68.511 

800 847.716 1222.067 808.828 330.591 435.816 986.815 −64.431 

900 892.714 1324.600 860.502 417.688 434.001 1055.793 −61.275 

1000 929.694 1420.633 911.766 508.867 433.212 1124.931 −58.759 

1100 960.427 1510.727 962.164 603.419 433.244 1194.119 −56.703 

1200 986.203 1595.433 1011.443 700.788 433.957 1263.252 −54.987 

1300 1007.993 1675.255 1059.465 800.527 435.160 1332.317 −53.532 

1400 1026.538 1750.652 1106.168 902.278 436.719 1401.279 −52.281 

1500 1042.421 1822.032 1151.534 1005.746 438.555 1470.124 −51.193 

1600 1056.102 1889.756 1195.575 1110.689 440.530 1538.828 −50.237 

1700 1067.951 1954.145 1238.318 1216.906 442.571 1607.381 −49.388 

1800 1078.265 2015.486 1279.804 1324.228 444.597 1675.887 −48.632 

1900 1087.287 2074.032 1320.077 1432.516 446.581 1744.220 −47.951 

2000 1095.215 2130.009 1359.184 1541.649 448.466 1812.481 −47.336 

2100 1102.212 2183.617 1397.175 1651.528 450.168 1880.636 −46.777 

2200 1108.413 2235.038 1434.099 1762.065 451.690 1948.715 −46.267 

2300 1113.931 2284.433 1470.004 1873.188 453.028 2016.732 −45.800 

2400 1118.859 2331.947 1504.934 1984.832 454.104 2084.637 −45.370 

2500 1123.276 2377.713 1538.936 2096.942 454.935 2152.633 −44.976 

2600 1127.248 2421.847 1572.050 2209.472 455.481 2220.467 −44.609 

2700 1130.832 2464.458 1604.318 2322.379 455.748 2288.372 −44.270 

2800 1134.075 2505.643 1635.777 2435.627 455.708 2356.293 −43.956 

2900 1137.018 2545.492 1666.463 2549.184 455.329 2424.163 −43.663 

3000 1139.697 2584.084 1696.410 2663.022 454.663 2492.082 −43.390 

3100 1142.141 2621.495 1725.652 2777.116 453.620 2559.936 −43.134 

3200 1144.376 2657.793 1754.217 2891.443 452.252 2627.917 −42.895 

3300 1146.426 2693.039 1782.134 3005.985 450.538 2695.994 −42.673 

3400 1148.310 2727.291 1809.432 3120.723 448.444 2764.023 −42.463 

3500 1150.045 2760.603 1836.134 3235.642 445.979 2832.099 −42.266 

3600 1151.645 2793.024 1862.266 3350.727 443.168 2900.356 −42.082 

3700 1153.126 2824.598 1887.850 3465.967 439.976 2968.710 −41.910 

3800 1154.497 2855.369 1912.908 3581.349 436.374 3037.092 −41.747 

3900 1155.769 2885.374 1937.460 3696.863 432.408 3105.508 −41.593 

4000 1156.953 2914.650 1961.526 3812.500 428.061 3174.195 −41.450 

4100 1158.054 2943.232 1985.122 3928.251 423.291 3242.909 −41.314 

4200 1159.082 2971.151 2008.268 4044.108 418.133 3311.735 −41.187 

4300 1160.041 2998.436 2030.979 4160.065 412.570 3380.584 −41.065 

4400 1160.939 3025.115 2053.271 4276.114 406.611 3449.671 −40.952 

4500 1161.780 3051.214 2075.159 4392.251 400.275 3518.962 −40.846 

4600 1162.568 3076.758 2096.656 4508.468 393.501 3588.413 −40.747 

4700 1163.309 3101.768 2117.776 4624.763 386.307 3657.882 −40.652 

4800 1164.005 3126.267 2138.532 4741.129 378.746 3727.632 −40.564 

4900 1164.661 3150.275 2158.936 4857.562 370.731 3797.384 −40.480 

5000 1165.279 3173.811 2178.999 4974.060 362.372 3867.519 −40.403 

1133
 
3.559. Dibenzo[ij,rst]naphtho[2,1,8,7-defg]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 75459-09-5 

Point Group: Cs 

Length: 15.93 Å 

Width: 10.41 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.531 

Cartesian coordinates:

C 3.6975 2.3759 0.0000 C 3.9089 -0.0971 0.0000 H 4.7959 2.4475 0.0000

C 2.9223 3.5267 0.0000 C 3.2899 -1.3582 0.0000 H 3.4042 4.5099 0.0000

C 1.5382 3.4339 0.0000 C 4.0901 -2.5152 0.0000 H 0.9207 4.3451 0.0000

C 3.0990 1.1119 0.0000 C 5.4677 -2.4241 0.0000 H -0.6690 -3.7823 0.0000

C 1.8391 -1.4557 0.0000 C 6.0839 -1.1689 0.0000 H 1.8181 -3.6172 0.0000

C -0.1754 -2.7980 0.0000 C 5.3135 -0.0231 0.0000 H -0.8592 4.2240 0.0000

C 1.2011 -2.7054 0.0000 C -2.4256 -1.7470 0.0000 H -3.3391 4.0561 0.0000

C -0.9731 -1.6445 0.0000 C -5.2303 -1.9073 0.0000 H 3.5971 -3.4994 0.0000

C -1.3521 3.2396 0.0000 C -4.4638 -3.0578 0.0000 H 6.0797 -3.3318 0.0000

C -2.7239 3.1490 0.0000 C -3.0706 -2.9807 0.0000 H 7.1764 -1.0980 0.0000

C 1.0582 -0.2856 0.0000 C -4.6097 -0.6470 0.0000 H 5.7912 0.9687 0.0000

C 1.6907 1.0108 0.0000 C -3.2018 -0.5633 0.0000 H -6.3244 -1.9700 0.0000

C 0.9068 2.1858 0.0000 C -2.5671 0.7237 0.0000 H -4.9487 -4.0397 0.0000

C -0.5436 2.0832 0.0000 C -3.3539 1.8882 0.0000 H -2.4650 -3.9001 0.0000

C -1.1509 0.8218 0.0000 C -4.7857 1.7756 0.0000 H -5.3770 2.6985 0.0000

C -0.3543 -0.3816 0.0000 C -5.3872 0.5618 0.0000 H -6.4797 0.4735 0.0000

1134
 
Table 3.559: Table of thermodynamic 

Dibenzo[ij,rst]naphtho[2,1,8,7-defg]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

118.217 

242.811 

314.482 

S ◦

0.0 

367.905 

486.020 

547.850 

− G◦−H◦(298 K) 

T

∞

852.897 

639.754 

615.154 

H◦(T) − H◦(Tr) 

−55.738 

−48.499 

−30.747 

−16.826 

Δf H◦

465.340 

492.297 

478.065 

471.346 

Δf G◦

465.340 

539.134 

591.645 

620.816 

log Kf

∞

−281.609 

−154.519 

−129.710 

298.15 384.237 609.220 609.220 0.000 465.340 650.163 −113.904 

300 

350 

400 

450 

500 

386.885 

456.607 

521.417 

580.251 

632.911 

611.605 

676.531 

741.796 

806.668 

870.582 

609.227 

614.196 

626.067 

642.536 

662.155 

0.713 

21.817 

46.291 

73.859 

104.213 

465.117 

459.557 

454.711 

450.495 

446.817 

651.308 

682.792 

715.011 

747.807 

781.066 

−113.400 

−101.899 

−93.369 

−86.801 

−81.596 

600 

700 

800 

900 

1000 

721.231 

790.914 

846.557 

891.668 

928.743 

994.103 

1110.722 

1220.101 

1322.505 

1418.432 

707.275 

756.667 

807.835 

859.393 

910.553 

172.097 

247.839 

329.813 

416.800 

507.879 

440.773 

436.275 

433.153 

431.228 

430.339 

848.514 

916.854 

985.725 

1054.906 

1124.259 

−73.868 

−68.415 

−64.360 

−61.224 

−58.724 

1100 

1200 

1300 

1400 

1500 

959.558 

985.408 

1007.263 

1025.868 

1041.804 

1508.440 

1593.073 

1672.834 

1748.180 

1819.515 

960.857 

1010.051 

1057.996 

1104.629 

1149.932 

602.341 

699.626 

799.289 

900.970 

1004.374 

430.281 

430.910 

432.037 

433.526 

435.298 

1193.672 

1263.037 

1332.341 

1401.548 

1470.642 

−56.682 

−54.977 

−53.533 

−52.291 

−51.211 

1600 

1700 

1800 

1900 

2000 

1055.534 

1067.426 

1077.780 

1086.838 

1094.799 

1887.200 

1951.557 

2012.869 

2071.390 

2127.344 

1193.914 

1236.604 

1278.040 

1318.267 

1357.332 

1109.258 

1215.420 

1322.692 

1430.933 

1540.023 

437.214 

439.200 

441.176 

443.113 

444.955 

1539.601 

1608.411 

1677.176 

1745.772 

1814.299 

−50.262 

−49.419 

−48.669 

−47.994 

−47.384 

2100 

2200 

2300 

2400 

2500 

1101.825 

1108.054 

1113.596 

1118.546 

1122.983 

2180.933 

2232.336 

2281.716 

2329.217 

2374.969 

1395.285 

1432.172 

1468.042 

1502.941 

1536.913 

1649.861 

1760.361 

1871.449 

1983.061 

2095.141 

446.617 

448.101 

449.405 

450.449 

451.249 

1882.722 

1951.070 

2019.358 

2087.535 

2155.805 

−46.829 

−46.323 

−45.860 

−45.433 

−45.042 

2600 

2700 

2800 

2900 

3000 

1126.974 

1130.574 

1133.833 

1136.790 

1139.482 

2419.093 

2461.694 

2502.870 

2542.710 

2581.295 

1570.000 

1602.241 

1633.675 

1664.338 

1694.263 

2207.643 

2320.523 

2433.746 

2547.280 

2661.095 

451.767 

452.007 

451.942 

451.540 

450.851 

2223.914 

2292.095 

2360.293 

2428.440 

2496.638 

−44.678 

−44.342 

−44.031 

−43.740 

−43.469 

3100 

3200 

3300 

3400 

3500 

1141.938 

1144.184 

1146.244 

1148.137 

1149.881 

2618.699 

2654.990 

2690.231 

2724.478 

2757.785 

1723.484 

1752.029 

1779.928 

1807.208 

1833.893 

2775.168 

2889.476 

3003.999 

3118.719 

3233.621 

449.788 

448.400 

446.667 

444.555 

442.073 

2564.772 

2633.033 

2701.389 

2769.700 

2838.057 

−43.215 

−42.979 

−42.759 

−42.550 

−42.355 

3600 

3700 

3800 

3900 

4000 

1151.490 

1152.978 

1154.356 

1155.635 

1156.824 

2790.201 

2821.771 

2852.538 

2882.539 

2911.813 

1860.009 

1885.578 

1910.621 

1935.159 

1959.211 

3348.691 

3463.915 

3579.283 

3694.783 

3810.407 

439.247 

436.039 

432.423 

428.443 

424.083 

2906.596 

2975.233 

3043.898 

3112.597 

3181.568 

−42.173 

−42.002 

−41.840 

−41.688 

−41.546 

4100 

4200 

4300 

4400 

4500 

1157.932 

1158.964 

1159.929 

1160.831 

1161.677 

2940.392 

2968.307 

2995.590 

3022.267 

3048.363 

1982.795 

2005.929 

2028.628 

2050.909 

2072.785 

3926.145 

4041.991 

4157.936 

4273.974 

4390.100 

419.301 

414.131 

408.556 

402.586 

396.240 

3250.566 

3319.676 

3388.809 

3458.182 

3527.757 

−41.412 

−41.285 

−41.165 

−41.053 

−40.948 

4600 

4700 

4800 

4900 

5000 

1162.469 

1163.214 

1163.914 

1164.573 

1165.195 

3073.904 

3098.913 

3123.410 

3147.416 

3170.950 

2094.272 

2115.382 

2136.129 

2156.523 

2176.577 

4506.308 

4622.592 

4738.949 

4855.374 

4971.863 

389.456 

382.252 

374.681 

366.658 

358.291 

3597.494 

3667.248 

3737.284 

3807.321 

3877.743 

−40.850 

−40.756 

−40.669 

−40.586 

−40.510 

1135
 
3.560. Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-ijkl]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 188-90-9 

Point Group: C2v 

Length: 15.94 Å 

Width: 10.41 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.532 

Cartesian coordinates:

C 0.7312 -0.6543 0.0000 C -3.5696 -0.6089 0.0000 H 0.8999 -2.7862 0.0000

C 1.4357 -1.8229 0.0000 C -2.8412 0.6243 0.0000 H 3.3761 4.0006 0.0000

C 0.7306 1.8349 0.0000 C -3.5466 1.8475 0.0000 H 0.8929 3.9874 0.0000

C 1.4262 0.6143 0.0000 C -4.9862 1.8309 0.0000 H -0.9025 -2.7854 0.0000

C 2.8337 3.0483 0.0000 C -5.6721 0.6646 0.0000 H -0.8893 3.9882 0.0000

C 1.4504 3.0379 0.0000 C -4.9827 -0.5999 0.0000 H -3.3726 4.0036 0.0000

C -0.7318 -0.6536 0.0000 C 2.8708 -1.8404 0.0000 H -6.7727 -1.8118 0.0000

C -1.4374 -1.8216 0.0000 C 3.5899 -3.0402 0.0000 H -5.5362 -3.9624 0.0000

C -1.4257 0.6156 0.0000 C 4.9794 -3.0222 0.0000 H -3.0561 -3.9924 0.0000

C -0.7290 1.8356 0.0000 C 5.6752 -1.8192 0.0000 H -5.5107 2.7934 0.0000

C -1.4477 3.0393 0.0000 C 3.5691 -0.6121 0.0000 H -6.7681 0.6534 0.0000

C -2.8309 3.0509 0.0000 C 4.9822 -0.6044 0.0000 H 3.0524 -3.9951 0.0000

C -2.8724 -1.8377 0.0000 C 5.6728 0.6594 0.0000 H 5.5327 -3.9674 0.0000

C -5.6768 -1.8140 0.0000 C 4.9879 1.8263 0.0000 H 6.7710 -1.8180 0.0000

C -4.9822 -3.0177 0.0000 C 3.5483 1.8442 0.0000 H 6.7687 0.6472 0.0000

C -3.5926 -3.0369 0.0000 C 2.8417 0.6217 0.0000 H 5.5132 2.7884 0.0000

1136
 
Table 3.560: Table of thermodynamic data as a function of temperature for Dinaphtho[2,1,8,7­

defg:2'

,1',8',7'-ijkl]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.394 485.879 485.879 ∞

100 115.745 355.646 840.126 −48.448 512.887 560.950 −293.004 

200 242.710 472.760 626.891 −30.826 498.525 614.757 −160.555 

250 315.367 534.680 602.217 −16.884 491.827 644.589 −134.677 

298.15 385.725 596.262 596.262 0.000 485.879 674.566 −118.179 

300 388.391 598.656 596.269 0.716 485.659 675.734 −117.653 

350 458.434 663.841 601.257 21.904 480.183 707.859 −105.640 

400 523.367 729.360 613.176 46.474 475.433 740.706 −96.724 

450 582.210 794.463 629.709 74.139 471.314 774.118 −89.855 

500 634.820 858.581 649.400 104.590 467.733 807.983 −84.408 

600 722.988 982.437 694.675 172.657 461.872 876.613 −76.314 

700 792.520 1099.315 744.219 248.567 457.542 946.106 −70.598 

800 848.037 1208.900 795.531 330.696 454.575 1016.107 −66.344 

900 893.040 1311.472 847.222 417.825 452.792 1086.399 −63.052 

1000 930.020 1407.539 898.502 509.037 452.036 1156.849 −60.426 

1100 960.747 1497.664 948.918 603.621 452.100 1227.345 −58.281 

1200 986.515 1582.397 998.213 701.021 452.844 1297.782 −56.490 

1300 1008.292 1662.244 1046.251 800.792 454.079 1368.150 −54.972 

1400 1026.823 1737.663 1092.969 902.572 455.667 1438.412 −53.667 

1500 1042.691 1809.061 1138.350 1006.068 457.531 1508.554 −52.531 

1600 1056.358 1876.802 1182.404 1111.037 459.532 1578.555 −51.533 

1700 1068.191 1941.207 1225.161 1217.278 461.597 1648.403 −50.648 

1800 1078.491 2002.561 1266.659 1324.624 463.647 1718.201 −49.860 

1900 1087.499 2061.119 1306.944 1432.933 465.652 1787.826 −49.150 

2000 1095.414 2117.106 1346.062 1542.087 467.558 1857.378 −48.509 

2100 1102.399 2170.724 1384.064 1651.985 469.280 1926.823 −47.926 

2200 1108.590 2222.153 1420.999 1762.541 470.820 1996.191 −47.395 

2300 1114.097 2271.556 1456.912 1873.680 472.175 2065.496 −46.908 

2400 1119.015 2319.077 1491.852 1985.341 473.267 2134.688 −46.459 

2500 1123.423 2364.849 1525.862 2097.466 474.113 2203.971 −46.049 

2600 1127.386 2408.989 1558.985 2210.010 474.673 2273.091 −45.666 

2700 1130.962 2451.605 1591.260 2322.931 474.954 2342.282 −45.313 

2800 1134.198 2492.795 1622.726 2436.191 474.926 2411.488 −44.986 

2900 1137.134 2532.647 1653.420 2549.760 474.559 2480.642 −44.680 

3000 1139.807 2571.244 1683.374 2663.609 473.904 2549.845 −44.396 

3100 1142.245 2608.658 1712.621 2777.714 472.873 2618.984 −44.129 

3200 1144.475 2644.959 1741.193 2892.052 471.514 2688.248 −43.880 

3300 1146.520 2680.208 1769.116 3006.603 469.810 2757.608 −43.648 

3400 1148.399 2714.463 1796.419 3121.350 467.725 2826.920 −43.429 

3500 1150.129 2747.778 1823.127 3236.278 465.269 2896.279 −43.224 

3600 1151.726 2780.201 1849.264 3351.371 462.466 2965.818 −43.032 

3700 1153.203 2811.777 1874.853 3466.619 459.282 3035.455 −42.852 

3800 1154.570 2842.549 1899.916 3582.008 455.687 3105.118 −42.682 

3900 1155.840 2872.556 1924.472 3697.530 451.729 3174.816 −42.521 

4000 1157.019 2901.835 1948.542 3813.173 447.388 3244.785 −42.372 

4100 1158.118 2930.418 1972.143 3928.931 442.626 3314.781 −42.230 

4200 1159.143 2958.339 1995.292 4044.794 437.473 3384.888 −42.096 

4300 1160.100 2985.625 2018.007 4160.757 431.916 3455.018 −41.969 

4400 1160.995 3012.306 2040.303 4276.812 425.963 3525.387 −41.851 

4500 1161.834 3038.406 2062.194 4392.954 419.633 3595.958 −41.740 

4600 1162.620 3063.951 2083.695 4509.177 412.864 3666.690 −41.636 

4700 1163.359 3088.962 2104.818 4625.477 405.676 3737.439 −41.536 

4800 1164.053 3113.462 2125.577 4741.848 398.119 3808.470 −41.444 

4900 1164.707 3137.471 2145.984 4858.286 390.109 3879.503 −41.355 

5000 1165.324 3161.007 2166.050 4974.788 381.755 3950.918 −41.274 

1137
 
3.561. Dibenzo[kl,rst]naphtho[2,1,8,7-defg]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120864-22-4 

Point Group: Cs 

Length: 15.95 Å 

Width: 10.40 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.534 

Cartesian coordinates:

C 0.9608 -2.6150 0.0000 C -2.7678 0.8572 0.0000 H 1.5631 -3.5369 0.0000

C -0.4290 -2.6945 0.0000 C -3.4212 -0.4184 0.0000 H -0.9282 -3.6760 0.0000

C 0.7124 2.2361 0.0000 C -2.6632 -1.6166 0.0000 H 1.2017 3.2238 0.0000

C -0.7135 2.1756 0.0000 C 0.8431 -0.1954 0.0000 H -0.9877 4.3293 0.0000

C -1.4967 3.3586 0.0000 C 1.6095 -1.3842 0.0000 H -3.4675 4.2058 0.0000

C -2.8645 3.2905 0.0000 C 1.4751 1.0999 0.0000 H -5.5315 2.8843 0.0000

C -3.5253 2.0360 0.0000 C 3.0685 -1.3093 0.0000 H -6.6755 0.6808 0.0000

C -4.9563 1.9513 0.0000 C 3.8454 -2.4499 0.0000 H -6.5671 -1.7705 0.0000

C -5.5814 0.7468 0.0000 C 5.2517 -2.3693 0.0000 H -5.2260 -3.8632 0.0000

C -4.8293 -0.4755 0.0000 C 5.8758 -1.1502 0.0000 H -2.7389 -3.7662 0.0000

C -5.4721 -1.7278 0.0000 C 2.9357 1.1751 0.0000 H 3.3575 -3.4368 0.0000

C -4.7259 -2.8890 0.0000 C 3.6995 -0.0300 0.0000 H 5.8373 -3.2946 0.0000

C -3.3286 -2.8365 0.0000 C 5.1090 0.0447 0.0000 H 6.9694 -1.0790 0.0000

C -1.2071 -1.5421 0.0000 C 5.7454 1.3145 0.0000 H 6.8404 1.3591 0.0000

C -0.5663 -0.2773 0.0000 C 4.9958 2.4600 0.0000 H 5.4795 3.4424 0.0000

C -1.3466 0.9259 0.0000 C 3.5883 2.3909 0.0000 H 2.9992 3.3211 0.0000

1138
 
Table 3.561: Table of thermodynamic 

Dibenzo[kl,rst]naphtho[2,1,8,7-defg]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

117.183 

242.869 

314.973 

S ◦

0.0 

365.794 

483.522 

545.414 

− G◦−H◦(298 K) 

T

∞

850.736 

637.478 

612.838 

H◦(T) − H◦(Tr) 

−55.609 

−48.494 

−30.791 

−16.856 

Δf H◦

486.551 

513.513 

499.232 

492.527 

Δf G◦

486.551 

560.561 

613.311 

642.605 

log Kf

∞

−292.801 

−160.177 

−134.262 

298.15 384.973 606.894 606.894 0.000 486.551 672.068 −117.741 

300 

350 

400 

450 

500 

387.629 

457.466 

522.306 

581.127 

633.753 

609.283 

674.334 

739.716 

804.692 

868.697 

606.901 

611.879 

623.773 

640.272 

659.924 

0.715 

21.859 

46.377 

73.989 

104.386 

486.330 

480.810 

476.008 

471.836 

468.201 

673.217 

704.814 

737.140 

770.037 

803.393 

−117.215 

−105.186 

−96.259 

−89.382 

−83.928 

600 

700 

800 

900 

1000 

721.998 

791.619 

847.214 

892.287 

929.328 

992.365 

1109.097 

1218.567 

1321.046 

1417.037 

705.115 

754.575 

805.807 

857.425 

908.638 

172.350 

248.166 

330.208 

417.259 

508.398 

462.237 

457.813 

454.759 

452.898 

452.069 

871.021 

939.529 

1008.558 

1077.888 

1147.385 

−75.828 

−70.107 

−65.851 

−62.558 

−59.932 

1100 

1200 

1300 

1400 

1500 

960.110 

985.928 

1007.751 

1026.325 

1042.232 

1507.099 

1591.778 

1671.580 

1746.961 

1818.326 

958.993 

1008.232 

1056.220 

1102.891 

1148.229 

602.916 

700.255 

799.969 

901.697 

1005.145 

452.067 

452.750 

453.928 

455.464 

457.280 

1216.934 

1286.431 

1355.862 

1425.193 

1494.407 

−57.786 

−55.996 

−54.478 

−53.174 

−52.039 

1600 

1700 

1800 

1900 

2000 

1055.933 

1067.799 

1078.128 

1087.163 

1095.102 

1886.038 

1950.418 

2011.751 

2070.290 

2126.260 

1192.244 

1234.965 

1276.430 

1316.683 

1355.773 

1110.070 

1216.271 

1323.579 

1431.853 

1540.975 

459.237 

461.262 

463.274 

465.244 

467.118 

1563.483 

1632.408 

1701.287 

1769.993 

1838.629 

−51.041 

−50.157 

−49.369 

−48.660 

−48.019 

2100 

2200 

2300 

2400 

2500 

1102.109 

1108.319 

1113.844 

1118.779 

1123.202 

2179.864 

2231.280 

2280.671 

2328.182 

2373.944 

1393.748 

1430.657 

1466.547 

1501.465 

1535.455 

1650.843 

1761.370 

1872.484 

1984.119 

2096.222 

468.810 

470.321 

471.651 

472.718 

473.541 

1907.159 

1975.614 

2044.007 

2112.288 

2180.662 

−47.437 

−46.906 

−46.420 

−45.972 

−45.561 

2600 

2700 

2800 

2900 

3000 

1127.179 

1130.768 

1134.015 

1136.962 

1139.644 

2418.075 

2460.684 

2501.867 

2541.713 

2580.304 

1568.558 

1600.815 

1632.265 

1662.942 

1692.880 

2208.745 

2321.645 

2434.887 

2548.438 

2662.271 

474.080 

474.340 

474.294 

473.909 

473.238 

2248.872 

2317.155 

2385.454 

2453.701 

2521.998 

−45.179 

−44.827 

−44.500 

−44.195 

−43.911 

3100 

3200 

3300 

3400 

3500 

1142.091 

1144.330 

1146.382 

1148.269 

1150.006 

2617.713 

2654.009 

2689.254 

2723.505 

2756.816 

1722.114 

1750.671 

1778.581 

1805.872 

1832.568 

2776.359 

2890.682 

3005.219 

3119.953 

3234.868 

472.190 

470.817 

469.098 

467.000 

464.531 

2590.230 

2658.590 

2727.044 

2795.452 

2863.907 

−43.644 

−43.396 

−43.165 

−42.946 

−42.741 

3600 

3700 

3800 

3900 

4000 

1151.608 

1153.091 

1154.464 

1155.738 

1156.922 

2789.235 

2820.809 

2851.578 

2881.583 

2910.858 

1858.694 

1884.272 

1909.325 

1933.871 

1957.931 

3349.949 

3465.185 

3580.564 

3696.075 

3811.709 

461.716 

458.520 

454.915 

450.946 

446.596 

2932.542 

3001.276 

3070.036 

3138.831 

3207.898 

−42.549 

−42.370 

−42.200 

−42.039 

−41.890 

4100 

4200 

4300 

4400 

4500 

1158.025 

1159.054 

1160.015 

1160.914 

1161.756 

2939.440 

2967.358 

2994.642 

3021.321 

3047.419 

1981.523 

2004.665 

2027.371 

2049.659 

2071.542 

3927.457 

4043.311 

4159.265 

4275.312 

4391.446 

441.824 

436.662 

431.096 

425.135 

418.797 

3276.991 

3346.197 

3415.424 

3484.892 

3554.562 

−41.749 

−41.615 

−41.488 

−41.370 

−41.259 

4600 

4700 

4800 

4900 

5000 

1162.545 

1163.287 

1163.984 

1164.641 

1165.260 

3072.962 

3097.972 

3122.471 

3146.478 

3170.013 

2093.036 

2114.152 

2134.905 

2155.305 

2175.364 

4507.661 

4623.953 

4740.317 

4856.749 

4973.244 

412.021 

404.825 

397.260 

389.244 

380.883 

3624.393 

3694.241 

3764.370 

3834.502 

3905.017 

−41.155 

−41.056 

−40.964 

−40.875 

−40.795 

1139
 
3.562. Anthra[2,1,9,8,7-defghi]benzo[op]pentacene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120864-24-6 

Point Group: Cs 

Length: 16.74 Å 

Width: 10.77 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.554 

Cartesian coordinates:

C 0.2677 1.7817 0.0000 C -5.1034 -0.0837 0.0000 H 0.4640 2.8665 0.0000

C -1.1048 1.3391 0.0000 C -5.3396 -1.5117 0.0000 H -1.9611 3.3120 0.0000

C -2.1512 2.2317 0.0000 C -4.3187 -2.3925 0.0000 H -4.3850 3.7535 0.0000

C -3.4989 1.7735 0.0000 C 1.0681 -0.5257 0.0000 H -6.7185 2.9113 0.0000

C -4.5855 2.6762 0.0000 C 2.1166 -1.4439 0.0000 H -7.1843 0.4776 0.0000

C -5.8804 2.2063 0.0000 C 1.3088 0.9067 0.0000 H 0.3315 -4.3656 0.0000

C -6.1464 0.8292 0.0000 C 3.5003 -0.9772 0.0000 H 2.6736 -3.5351 0.0000

C 0.5372 -3.2891 0.0000 C 4.5602 -1.8617 0.0000 H -2.0811 -3.9207 0.0000

C 1.8294 -2.8281 0.0000 C 5.8901 -1.3992 0.0000 H -6.3810 -1.8541 0.0000

C -0.5464 -2.3804 0.0000 C 6.1571 -0.0555 0.0000 H -4.5051 -3.4727 0.0000

C -0.2761 -0.9940 0.0000 C 2.6936 1.3774 0.0000 H 4.3622 -2.9446 0.0000

C -1.3607 -0.0715 0.0000 C 3.7576 0.4262 0.0000 H 6.7069 -2.1286 0.0000

C -1.8922 -2.8401 0.0000 C 5.0930 0.8836 0.0000 H 7.1896 0.3118 0.0000

C -2.9398 -1.9499 0.0000 C 5.3580 2.2794 0.0000 H 6.3992 2.6214 0.0000

C -2.6795 -0.5408 0.0000 C 4.3243 3.1765 0.0000 H 4.5209 4.2537 0.0000

C -3.7618 0.3856 0.0000 C 2.9890 2.7252 0.0000 H 2.1676 3.4584 0.0000

1140
 
Table 3.562: Table of thermodynamic data as a function of temperature for Anthra[2,1,9,8,7­

defghi]benzo[op]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.793 507.009 507.009 ∞

100 117.189 365.726 852.776 −48.705 533.760 580.815 −303.380 

200 244.055 483.825 638.533 −30.942 519.539 633.558 −165.465 

250 316.544 546.029 613.774 −16.936 512.904 662.829 −138.488 

298.15 386.709 607.801 607.801 0.000 507.009 692.255 −121.278 

300 389.367 610.201 607.809 0.718 506.791 693.402 −120.730 

350 459.216 675.523 612.808 21.950 501.359 724.946 −108.190 

400 523.983 741.134 624.749 46.554 496.643 757.207 −98.879 

450 582.690 806.302 641.308 74.247 492.552 790.028 −91.702 

500 635.193 870.465 661.026 104.720 488.992 823.300 −86.008 

600 723.209 994.375 706.349 172.816 483.160 890.739 −77.544 

700 792.647 1111.279 755.933 248.742 478.847 959.036 −71.563 

800 848.102 1220.877 807.276 330.880 475.889 1027.840 −67.110 

900 893.066 1323.454 858.993 418.014 474.111 1096.935 −63.663 

1000 930.020 1419.522 910.295 509.227 473.356 1166.186 −60.914 

1100 960.730 1509.647 960.728 603.811 473.419 1235.483 −58.667 

1200 986.487 1594.377 1010.037 701.208 474.161 1304.723 −56.792 

1300 1008.257 1674.222 1058.087 800.976 475.392 1373.892 −55.203 

1400 1026.785 1749.638 1104.815 902.752 476.977 1442.957 −53.836 

1500 1042.651 1821.034 1150.204 1006.244 478.837 1511.902 −52.648 

1600 1056.317 1888.772 1194.266 1111.209 480.834 1580.706 −51.604 

1700 1068.151 1953.174 1237.029 1217.446 482.895 1649.356 −50.678 

1800 1078.452 2014.526 1278.533 1324.788 484.941 1717.958 −49.853 

1900 1087.461 2073.082 1318.822 1433.094 486.942 1786.387 −49.110 

2000 1095.378 2129.067 1357.945 1542.244 488.845 1854.743 −48.440 

2100 1102.364 2182.683 1395.951 1652.138 490.563 1922.991 −47.831 

2200 1108.556 2234.111 1432.888 1762.690 492.099 1991.164 −47.275 

2300 1114.065 2283.512 1468.805 1873.827 493.451 2059.273 −46.767 

2400 1118.984 2331.032 1503.747 1985.484 494.540 2127.270 −46.298 

2500 1123.394 2376.802 1537.760 2097.607 495.383 2195.357 −45.869 

2600 1127.359 2420.941 1570.884 2210.148 495.940 2263.282 −45.469 

2700 1130.936 2463.556 1603.162 2323.065 496.218 2331.278 −45.100 

2800 1134.173 2504.745 1634.630 2436.324 496.188 2399.289 −44.758 

2900 1137.111 2544.597 1665.325 2549.890 495.819 2467.247 −44.439 

3000 1139.784 2583.193 1695.280 2663.737 495.162 2535.256 −44.142 

3100 1142.223 2620.606 1724.529 2777.839 494.128 2603.200 −43.863 

3200 1144.455 2656.906 1753.102 2892.175 492.767 2671.269 −43.603 

3300 1146.500 2692.155 1781.026 3006.724 491.061 2739.434 −43.361 

3400 1148.380 2726.409 1808.330 3121.469 488.974 2807.551 −43.132 

3500 1150.112 2759.723 1835.039 3236.395 486.516 2875.716 −42.917 

3600 1151.709 2792.146 1861.177 3351.487 483.712 2944.060 −42.716 

3700 1153.186 2823.722 1886.767 3466.733 480.525 3012.503 −42.528 

3800 1154.555 2854.494 1911.830 3582.121 476.929 3080.972 −42.350 

3900 1155.825 2884.500 1936.388 3697.640 472.969 3149.475 −42.182 

4000 1157.005 2913.778 1960.458 3813.283 468.627 3218.250 −42.025 

4100 1158.105 2942.362 1984.059 3929.039 463.863 3287.051 −41.877 

4200 1159.130 2970.282 2007.210 4044.901 458.710 3355.964 −41.737 

4300 1160.087 2997.568 2029.925 4160.862 453.151 3424.899 −41.603 

4400 1160.983 3024.248 2052.222 4276.917 447.197 3494.074 −41.479 

4500 1161.822 3050.348 2074.113 4393.057 440.866 3563.451 −41.363 

4600 1162.609 3075.892 2095.614 4509.279 434.096 3632.989 −41.253 

4700 1163.348 3100.904 2116.738 4625.577 426.906 3702.544 −41.148 

4800 1164.043 3125.404 2137.498 4741.947 419.348 3772.381 −41.051 

4900 1164.697 3149.412 2157.905 4858.385 411.337 3842.219 −40.958 

5000 1165.314 3172.948 2177.971 4974.886 402.982 3912.440 −40.872 

1141
 
3.563. Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-opqr]pentacene
 

Other names: Dinaphtho[2,1,8-cde,2',1',8'-lmn]perylene 

2,3,3'

,2'-Dipyrenylene 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 188-91-0 

Point Group: C2h 

Length: 16.59 Å 

Width: 10.32 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.607 

Cartesian coordinates:

C -2.0519 1.9221 0.0000 C 0.3561 1.3953 0.0000 H -1.8066 2.9966 0.0000

C -3.4345 1.5387 0.0000 C 2.0390 3.1462 0.0000 H -4.2093 3.5578 0.0000

C -4.4599 2.4910 0.0000 C 0.7124 2.7502 0.0000 H -6.5838 2.8403 0.0000

C -5.7889 2.0869 0.0000 C 3.0596 2.1893 0.0000 H -7.1744 0.4313 0.0000

C -6.1221 0.7372 0.0000 C 5.4301 1.6425 0.0000 H -2.2937 -4.2120 0.0000

C -2.0389 -3.1461 0.0000 C 4.4479 2.5726 0.0000 H 0.0881 -3.5064 0.0000

C -0.7124 -2.7501 0.0000 C 5.1186 0.2360 0.0000 H -6.4862 -1.9355 0.0000

C -3.0596 -2.1893 0.0000 C 4.4598 -2.4911 0.0000 H -4.6844 -3.6429 0.0000

C -2.7211 -0.8177 0.0000 C 5.7888 -2.0870 0.0000 H 2.2938 4.2121 0.0000

C -3.7632 0.1648 0.0000 C 6.1221 -0.7372 0.0000 H -0.0880 3.5065 0.0000

C -5.1186 -0.2361 0.0000 C 3.4344 -1.5387 0.0000 H 6.4863 1.9354 0.0000

C -5.4300 -1.6425 0.0000 C 3.7632 -0.1648 0.0000 H 4.6844 3.6429 0.0000

C -4.4478 -2.5726 0.0000 C 2.7211 0.8177 0.0000 H 4.2091 -3.5578 0.0000

C -1.3643 -0.4164 0.0000 C 1.3643 0.4165 0.0000 H 6.5838 -2.8403 0.0000

C -0.3561 -1.3952 0.0000 C 1.0503 -0.9958 0.0000 H 7.1744 -0.4314 0.0000

C -1.0503 0.9959 0.0000 C 2.0518 -1.9221 0.0000 H 1.8064 -2.9966 0.0000

1142
 
Table 3.563: Table of thermodynamic data as a function of temperature for Dinaphtho[2,1,8,7­

defg:2'

,1',8',7'-opqr]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.215 483.037 483.037 ∞

100 115.355 355.233 838.176 −48.294 510.199 558.304 −291.622 

200 241.929 471.953 625.611 −30.732 495.777 612.171 −159.879 

250 314.399 533.678 601.012 −16.833 489.036 642.048 −134.146 

298.15 384.585 595.074 595.074 0.000 483.037 672.078 −117.743 

300 387.244 597.462 595.082 0.714 482.815 673.249 −117.221 

350 457.146 662.459 600.055 21.841 477.278 705.438 −105.279 

400 521.991 727.799 611.940 46.344 472.461 738.359 −96.418 

450 580.798 792.737 628.428 73.939 468.272 771.853 −89.592 

500 633.413 856.707 648.067 104.320 464.621 805.808 −84.180 

600 721.663 980.313 693.230 172.250 458.623 874.638 −76.142 

700 791.322 1096.996 742.663 248.033 454.166 944.354 −70.467 

800 846.969 1206.429 793.869 330.048 451.085 1014.595 −66.245 

900 892.093 1308.883 845.463 417.077 449.203 1085.140 −62.979 

1000 929.181 1404.855 896.656 508.200 448.357 1155.854 −60.374 

1100 960.002 1494.905 946.992 602.705 448.342 1226.622 −58.246 

1200 985.850 1579.577 996.215 700.035 449.016 1297.338 −56.470 

1300 1007.697 1659.374 1044.187 799.742 450.187 1367.990 −54.965 

1400 1026.289 1734.750 1090.846 901.466 451.719 1438.542 −53.672 

1500 1042.210 1806.114 1136.173 1004.911 453.532 1508.977 −52.546 

1600 1055.922 1873.825 1180.179 1109.834 455.487 1579.274 −51.557 

1700 1067.795 1938.205 1222.891 1216.034 457.511 1649.421 −50.679 

1800 1078.130 1999.537 1264.347 1323.342 459.523 1719.521 −49.898 

1900 1087.169 2058.076 1304.594 1431.617 461.494 1789.449 −49.194 

2000 1095.111 2114.047 1343.678 1540.739 463.368 1859.306 −48.559 

2100 1102.121 2167.651 1381.647 1650.608 465.061 1929.057 −47.982 

2200 1108.332 2219.068 1418.551 1761.137 466.574 1998.734 −47.455 

2300 1113.859 2268.459 1454.437 1872.252 467.905 2068.347 −46.973 

2400 1118.794 2315.971 1489.351 1983.889 468.974 2137.850 −46.528 

2500 1123.217 2361.734 1523.336 2095.993 469.799 2207.444 −46.121 

2600 1127.195 2405.866 1556.436 2208.517 470.339 2276.876 −45.742 

2700 1130.783 2448.475 1588.690 2321.419 470.601 2346.379 −45.393 

2800 1134.030 2489.659 1620.136 2434.663 470.556 2415.899 −45.068 

2900 1136.977 2529.506 1650.811 2548.216 470.173 2485.367 −44.765 

3000 1139.659 2568.097 1680.747 2662.049 469.503 2554.884 −44.484 

3100 1142.106 2605.506 1709.978 2776.140 468.457 2624.338 −44.219 

3200 1144.344 2641.803 1738.533 2890.464 467.085 2693.918 −43.973 

3300 1146.396 2677.048 1766.441 3005.002 465.367 2763.593 −43.743 

3400 1148.282 2711.300 1793.730 3119.737 463.271 2833.221 −43.526 

3500 1150.019 2744.611 1820.424 3234.654 460.803 2902.897 −43.322 

3600 1151.621 2777.031 1846.548 3349.737 457.990 2972.753 −43.133 

3700 1153.103 2808.604 1872.125 3464.974 454.795 3042.707 −42.954 

3800 1154.475 2839.374 1897.176 3580.354 451.191 3112.688 −42.786 

3900 1155.749 2869.379 1921.721 3695.866 447.223 3182.703 −42.627 

4000 1156.934 2898.655 1945.780 3811.500 442.874 3252.990 −42.479 

4100 1158.036 2927.236 1969.371 3927.250 438.103 3323.304 −42.339 

4200 1159.065 2955.155 1992.511 4043.105 432.942 3393.729 −42.206 

4300 1160.025 2982.439 2015.216 4159.060 427.377 3464.177 −42.081 

4400 1160.924 3009.118 2037.503 4275.108 421.417 3534.865 −41.963 

4500 1161.765 3035.217 2059.385 4391.243 415.080 3605.755 −41.854 

4600 1162.554 3060.760 2080.878 4507.459 408.305 3676.806 −41.751 

4700 1163.296 3085.770 2101.993 4623.752 401.110 3747.875 −41.652 

4800 1163.993 3110.269 2122.745 4740.117 393.546 3819.224 −41.561 

4900 1164.649 3134.277 2143.144 4856.550 385.531 3890.576 −41.473 

5000 1165.268 3157.812 2163.203 4973.046 377.171 3962.311 −41.393 

1143
 
3.564. Anthra[7,8,9,1,2,3-rstuvwx]hexaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-14-8 

Point Group: Cs 

Length: 17.72 Å 

Width: 10.79 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.642 

Cartesian coordinates:

C 6.1992 -0.9975 0.0000 C 0.1493 0.0678 0.0000 H 6.9632 -1.7831 0.0000

C 6.5944 0.3529 0.0000 C -0.2552 -1.2939 0.0000 H 7.6630 0.5929 0.0000

C 5.6614 1.3610 0.0000 C 0.7435 -2.3188 0.0000 H 5.9746 2.4112 0.0000

C 4.2770 1.0569 0.0000 C 1.5376 0.3951 0.0000 H 3.6187 3.1266 0.0000

C 3.2947 2.0786 0.0000 C 2.4945 -0.6262 0.0000 H 1.2619 3.8369 0.0000

C 1.9495 1.7658 0.0000 C 2.0761 -2.0035 0.0000 H -1.0833 4.5461 0.0000

C 0.9363 2.7892 0.0000 C 3.1035 -3.0268 0.0000 H -3.4897 3.9730 0.0000

C -0.3890 2.4731 0.0000 C 4.4130 -2.7102 0.0000 H -5.2677 2.2909 0.0000

C -1.4150 3.5011 0.0000 C 4.8580 -1.3312 0.0000 H -1.9464 -2.6538 0.0000

C -2.7229 3.1894 0.0000 C 3.8759 -0.2988 0.0000 H 0.4177 -3.3662 0.0000

C -3.1785 1.8101 0.0000 C -4.0001 -0.9087 0.0000 H 2.7760 -4.0730 0.0000

C -4.5071 1.5001 0.0000 C -4.9434 0.1350 0.0000 H 5.1829 -3.4906 0.0000

C -2.1862 0.7630 0.0000 C -6.3219 -0.1727 0.0000 H -7.0517 0.6449 0.0000

C -2.5866 -0.5939 0.0000 C -6.7426 -1.4832 0.0000 H -7.8114 -1.7208 0.0000

C -1.6168 -1.6022 0.0000 C -5.8024 -2.5265 0.0000 H -6.1486 -3.5652 0.0000

C -0.8186 1.0908 0.0000 C -4.4552 -2.2440 0.0000 H -3.7071 -3.0516 0.0000

1144
 
Table 3.564: Table of thermodynamic data as a function of temperature for Anthra[7,8,9,1,2,3­

rstuvwx]hexaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.639 504.204 504.204 ∞

100 116.122 359.177 846.338 −48.716 530.944 578.654 −302.252 

200 244.186 476.907 631.902 −30.999 516.677 632.080 −165.079 

250 317.163 539.195 607.092 −16.974 510.062 661.695 −138.251 

298.15 387.639 601.106 601.106 0.000 504.204 691.447 −121.136 

300 390.306 603.512 601.113 0.720 503.988 692.606 −120.591 

350 460.316 668.991 606.124 22.003 498.607 724.481 −108.121 

400 525.130 734.754 618.094 46.664 493.948 757.064 −98.860 

450 583.819 800.056 634.692 74.414 489.914 790.201 −91.722 

500 636.270 864.336 654.452 104.942 486.410 823.782 −86.058 

600 724.156 988.430 699.866 173.139 480.679 891.824 −77.639 

700 793.476 1105.472 749.537 249.154 476.455 960.709 −71.688 

800 848.837 1215.173 800.961 331.370 473.574 1030.088 −67.256 

900 893.726 1317.833 852.751 418.574 471.866 1099.749 −63.826 

1000 930.618 1413.967 904.117 509.850 471.174 1169.559 −61.090 

1100 961.275 1504.146 954.609 604.490 471.294 1239.409 −58.853 

1200 986.986 1588.922 1003.972 701.940 472.088 1309.196 −56.987 

1300 1008.715 1668.805 1052.071 801.755 473.367 1378.909 −55.404 

1400 1027.206 1744.254 1098.843 903.575 474.995 1448.514 −54.044 

1500 1043.039 1815.677 1144.272 1007.108 476.896 1517.996 −52.860 

1600 1056.674 1883.440 1188.371 1112.110 478.930 1587.334 −51.820 

1700 1068.481 1947.863 1231.168 1218.382 481.026 1656.517 −50.898 

1800 1078.757 2009.233 1272.702 1325.755 483.103 1725.649 −50.076 

1900 1087.744 2067.804 1313.020 1434.090 485.134 1794.606 −49.336 

2000 1095.640 2123.803 1352.170 1543.268 487.064 1863.489 −48.668 

2100 1102.608 2177.432 1390.200 1653.187 488.807 1932.263 −48.061 

2200 1108.783 2228.871 1427.160 1763.763 490.367 2000.960 −47.508 

2300 1114.276 2278.282 1463.099 1874.921 491.741 2069.593 −47.001 

2400 1119.182 2325.810 1498.061 1986.598 492.851 2138.112 −46.534 

2500 1123.579 2371.588 1532.092 2098.740 493.713 2206.722 −46.106 

2600 1127.532 2415.734 1565.234 2211.299 494.288 2275.167 −45.708 

2700 1131.099 2458.356 1597.528 2324.234 494.582 2343.683 −45.340 

2800 1134.326 2499.550 1629.012 2437.508 494.568 2412.214 −44.999 

2900 1137.255 2539.407 1659.721 2551.089 494.213 2480.692 −44.681 

3000 1139.920 2578.008 1689.691 2664.950 493.570 2549.219 −44.385 

3100 1142.352 2615.426 1718.953 2779.066 492.550 2617.681 −44.107 

3200 1144.576 2651.730 1747.538 2893.414 491.202 2686.269 −43.848 

3300 1146.616 2686.982 1775.474 3007.975 489.507 2754.951 −43.606 

3400 1148.489 2721.240 1802.789 3122.731 487.431 2823.586 −43.378 

3500 1150.215 2754.557 1829.509 3237.668 484.984 2892.267 −43.164 

3600 1151.808 2786.982 1855.657 3352.770 482.190 2961.128 −42.964 

3700 1153.280 2818.561 1881.257 3468.025 479.013 3030.086 −42.776 

3800 1154.644 2849.335 1906.329 3583.422 475.426 3099.071 −42.599 

3900 1155.910 2879.344 1930.895 3698.951 471.475 3168.090 −42.431 

4000 1157.086 2908.624 1954.974 3814.601 467.141 3237.380 −42.275 

4100 1158.182 2937.209 1978.584 3930.365 462.385 3306.698 −42.127 

4200 1159.204 2965.131 2001.742 4046.235 457.239 3376.125 −41.987 

4300 1160.158 2992.419 2024.465 4162.204 451.688 3445.576 −41.855 

4400 1161.051 3019.101 2046.768 4278.265 445.741 3515.265 −41.731 

4500 1161.887 3045.202 2068.666 4394.412 439.416 3585.157 −41.615 

4600 1162.672 3070.748 2090.174 4510.641 432.653 3655.210 −41.505 

4700 1163.408 3095.761 2111.304 4626.945 425.469 3725.279 −41.401 

4800 1164.101 3120.262 2132.070 4743.321 417.917 3795.630 −41.304 

4900 1164.753 3144.272 2152.483 4859.764 409.912 3865.982 −41.211 

5000 1165.368 3167.809 2172.555 4976.270 401.562 3936.717 −41.126 

1145
 
3.565. Benzo[def]pyranthrene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 72986-34-6 

Point Group: Cs 

Length: 17.99 Å 

Width: 10.44 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.723 

Cartesian coordinates:

C 6.3524 -1.4754 0.0000 C -2.5631 2.6829 0.0000 H 6.9986 -2.3593 0.0000

C 6.9390 -0.1917 0.0000 C -3.9089 2.5673 0.0000 H 8.0302 -0.1023 0.0000

C 6.1488 0.9277 0.0000 C -4.5454 1.2728 0.0000 H 6.5967 1.9280 0.0000

C 4.9889 -1.6120 0.0000 C -5.9312 1.1387 0.0000 H 4.5175 -2.6068 0.0000

C 4.1458 -0.4716 0.0000 C -6.5146 -0.1295 0.0000 H 4.3928 2.9573 0.0000

C 4.7338 0.8096 0.0000 C -5.7307 -1.2692 0.0000 H 2.1828 4.0145 0.0000

C 3.9138 1.9702 0.0000 C -3.7300 0.1136 0.0000 H -0.2928 3.8163 0.0000

C 2.5441 1.8605 0.0000 C -4.3283 -1.1670 0.0000 H 2.7285 -2.7624 0.0000

C 1.6959 3.0323 0.0000 C -3.4981 -2.3311 0.0000 H -2.0757 3.6702 0.0000

C 0.3524 2.9240 0.0000 C -2.3058 0.2378 0.0000 H -4.5516 3.4551 0.0000

C -0.3064 1.6377 0.0000 C -1.5107 -0.9224 0.0000 H -6.5661 2.0319 0.0000

C 0.5002 0.4667 0.0000 C -2.1338 -2.2199 0.0000 H -7.6061 -0.2190 0.0000

C 2.0851 -1.8677 0.0000 C -1.2762 -3.3898 0.0000 H -6.1976 -2.2607 0.0000

C 2.7152 -0.5917 0.0000 C 0.0656 -3.2789 0.0000 H -3.9788 -3.3172 0.0000

C 1.9255 0.5680 0.0000 C 0.7181 -1.9840 0.0000 H -1.7613 -4.3729 0.0000

C -1.7013 1.5252 0.0000 C -0.1024 -0.8081 0.0000 H 0.7060 -4.1686 0.0000

1146
 
Table 3.565: Table of thermodynamic data as a function of temperature for Benzo[def]pyranthrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.588 496.809 496.809 ∞

100 116.647 361.358 847.198 −48.584 523.681 571.173 −298.344 

200 243.472 479.111 633.465 −30.871 509.410 624.372 −163.066 

250 315.817 541.168 608.762 −16.898 502.742 653.882 −136.618 

298.15 385.863 602.802 602.802 0.000 496.809 683.545 −119.752 

300 388.517 605.197 602.810 0.716 496.589 684.702 −119.215 

350 458.276 670.380 607.798 21.904 491.112 716.500 −106.930 

400 522.988 735.863 619.715 46.459 486.348 749.020 −97.810 

450 581.674 800.911 636.241 74.102 482.206 782.108 −90.783 

500 634.182 864.967 655.921 104.523 478.596 815.652 −85.209 

600 722.258 988.697 701.163 172.521 472.665 883.650 −76.927 

700 791.787 1105.462 750.666 248.357 468.262 952.523 −71.077 

800 847.338 1214.951 801.934 330.414 465.222 1021.914 −66.723 

900 892.390 1317.443 853.581 417.476 463.372 1091.606 −63.354 

1000 929.422 1413.444 904.819 508.625 462.554 1161.461 −60.667 

1100 960.201 1503.515 955.195 603.152 462.561 1231.370 −58.472 

1200 986.017 1588.202 1004.452 700.500 463.253 1301.224 −56.640 

1300 1007.838 1668.012 1052.455 800.223 464.439 1371.013 −55.087 

1400 1026.410 1743.398 1099.141 901.960 465.984 1440.701 −53.752 

1500 1042.314 1814.769 1144.492 1005.416 467.809 1510.271 −52.591 

1600 1056.012 1882.487 1188.519 1110.349 469.774 1579.702 −51.571 

1700 1067.875 1946.872 1231.250 1216.557 471.806 1648.982 −50.666 

1800 1078.200 2008.209 1272.724 1323.873 473.825 1718.215 −49.860 

1900 1087.232 2066.751 1312.986 1432.154 475.803 1787.276 −49.135 

2000 1095.167 2122.725 1352.084 1541.283 477.683 1856.265 −48.480 

2100 1102.171 2176.331 1390.066 1651.157 479.381 1925.149 −47.884 

2200 1108.378 2227.750 1426.982 1761.690 480.899 1993.957 −47.342 

2300 1113.900 2277.144 1462.879 1872.809 482.234 2062.702 −46.844 

2400 1118.832 2324.657 1497.803 1984.451 483.307 2131.336 −46.386 

2500 1123.252 2370.421 1531.798 2096.559 484.135 2200.062 −45.967 

2600 1127.227 2414.555 1564.906 2209.086 484.679 2268.625 −45.576 

2700 1130.813 2457.165 1597.168 2321.991 484.944 2337.259 −45.216 

2800 1134.058 2498.350 1628.622 2435.237 484.902 2405.910 −44.882 

2900 1137.003 2538.198 1659.304 2548.793 484.521 2474.508 −44.570 

3000 1139.683 2576.790 1689.247 2662.629 483.854 2543.157 −44.279 

3100 1142.128 2614.200 1718.483 2776.721 482.810 2611.741 −44.007 

3200 1144.365 2650.497 1747.045 2891.048 481.440 2680.452 −43.753 

3300 1146.415 2685.743 1774.959 3005.588 479.725 2749.257 −43.516 

3400 1148.300 2719.995 1802.252 3120.325 477.630 2818.016 −43.293 

3500 1150.036 2753.307 1828.952 3235.243 475.164 2886.822 −43.083 

3600 1151.637 2785.727 1855.080 3350.328 472.352 2955.808 −42.887 

3700 1153.118 2817.301 1880.662 3465.567 469.159 3024.893 −42.703 

3800 1154.490 2848.071 1905.717 3580.948 465.556 3094.004 −42.529 

3900 1155.763 2878.076 1930.266 3696.461 461.590 3163.149 −42.365 

4000 1156.946 2907.353 1954.329 3812.097 457.242 3232.566 −42.212 

4100 1158.048 2935.935 1977.923 3927.848 452.472 3302.011 −42.067 

4200 1159.076 2963.853 2001.066 4043.705 447.313 3371.566 −41.931 

4300 1160.036 2991.138 2023.775 4159.661 441.749 3441.144 −41.801 

4400 1160.934 3017.817 2046.065 4275.710 435.790 3510.962 −41.680 

4500 1161.775 3043.916 2067.951 4391.846 429.454 3580.983 −41.566 

4600 1162.564 3069.460 2089.446 4508.063 422.680 3651.164 −41.459 

4700 1163.305 3094.470 2110.564 4624.357 415.485 3721.362 −41.357 

4800 1164.002 3118.969 2131.318 4740.723 407.923 3791.842 −41.263 

4900 1164.658 3142.977 2151.720 4857.156 399.908 3862.324 −41.172 

5000 1165.276 3166.512 2171.782 4973.653 391.549 3933.189 −41.089 

1147
 
3.566. Phenanthro[2,1,10,9,8,7-tuvwxyz]hexaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120836-17-1 

Point Group: Cs 

Length: 18.01 Å 

Width: 10.45 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.724 

Cartesian coordinates:

C 6.4704 -1.6608 0.0000 C 0.5365 0.0049 0.0000 H 7.1573 -2.5134 0.0000

C 6.9987 -0.3497 0.0000 C -0.0157 -1.2947 0.0000 H 8.0850 -0.2124 0.0000

C 6.1604 0.7319 0.0000 C 0.8735 -2.4171 0.0000 H 6.5622 1.7516 0.0000

C 5.1163 -1.8596 0.0000 C 2.2203 -2.2478 0.0000 H 4.6884 -2.8738 0.0000

C 4.2208 -0.7572 0.0000 C 2.8022 -0.9400 0.0000 H 4.3115 2.6781 0.0000

C 4.7498 0.5509 0.0000 C 1.9581 0.1773 0.0000 H 2.0648 3.6347 0.0000

C 3.8797 1.6694 0.0000 C -4.5207 0.6589 0.0000 H -0.1825 4.6058 0.0000

C 2.5118 1.4979 0.0000 C -5.9083 0.4872 0.0000 H -2.6388 4.3130 0.0000

C 1.6213 2.6311 0.0000 C -6.4578 -0.7904 0.0000 H -4.5974 2.8387 0.0000

C 0.2709 2.4674 0.0000 C -5.6425 -1.9141 0.0000 H 0.4252 -3.4227 0.0000

C -0.6318 3.6058 0.0000 C -3.6804 -0.4806 0.0000 H 2.9046 -3.1102 0.0000

C -1.9669 3.4468 0.0000 C -4.2496 -1.7740 0.0000 H -6.5636 1.3656 0.0000

C -2.5756 2.1279 0.0000 C -3.3766 -2.9162 0.0000 H -7.5464 -0.9105 0.0000

C -3.9296 1.9683 0.0000 C -2.0309 -2.7628 0.0000 H -6.0858 -2.9163 0.0000

C -1.6986 0.9783 0.0000 C -1.4232 -1.4602 0.0000 H -3.8302 -3.9139 0.0000

C -0.3106 1.1410 0.0000 C -2.2571 -0.3248 0.0000 H -1.3571 -3.6336 0.0000

1148
 
Table 3.566: Table of thermodynamic data as a function of temperature for Phenanthro[2,1,10,9,8,7­

tuvwxyz]hexaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.824 499.983 499.983 ∞

100 117.388 363.476 850.940 −48.746 526.693 573.973 −299.807 

200 244.300 481.752 636.538 −30.957 512.498 626.931 −163.734 

250 316.704 544.001 611.768 −16.942 505.873 656.305 −137.125 

298.15 386.768 605.794 605.794 0.000 499.983 685.828 −120.152 

300 389.422 608.194 605.801 0.718 499.765 686.979 −119.611 

350 459.166 673.516 610.801 21.950 494.333 718.623 −107.246 

400 523.843 739.115 622.741 46.550 489.612 750.984 −98.066 

450 582.482 804.261 639.298 74.234 485.513 783.907 −90.992 

500 634.938 868.400 659.011 104.694 481.941 817.281 −85.379 

600 722.908 992.259 704.322 172.762 476.081 884.929 −77.038 

700 792.342 1109.116 753.890 248.659 471.738 953.441 −71.145 

800 847.812 1218.673 805.215 330.766 468.749 1022.463 −66.759 

900 892.799 1321.218 856.915 417.873 466.944 1091.780 −63.364 

1000 929.777 1417.259 908.199 509.060 466.163 1161.256 −60.657 

1100 960.510 1507.361 958.616 603.620 466.203 1230.781 −58.444 

1200 986.289 1592.074 1007.910 700.997 466.924 1300.250 −56.597 

1300 1008.079 1671.904 1055.946 800.745 468.136 1369.650 −55.032 

1400 1026.624 1747.307 1102.661 902.505 469.704 1438.948 −53.687 

1500 1042.505 1818.692 1148.038 1005.982 471.548 1508.126 −52.517 

1600 1056.184 1886.421 1192.089 1110.933 473.532 1577.165 −51.488 

1700 1068.030 1950.816 1234.841 1217.157 475.580 1646.050 −50.576 

1800 1078.341 2012.162 1276.335 1324.488 477.615 1714.888 −49.764 

1900 1087.360 2070.711 1316.615 1432.783 479.606 1783.554 −49.032 

2000 1095.285 2126.692 1355.730 1541.923 481.498 1852.147 −48.372 

2100 1102.279 2180.303 1393.728 1651.809 483.207 1920.634 −47.772 

2200 1108.477 2231.727 1430.658 1762.352 484.735 1989.044 −47.225 

2300 1113.992 2281.125 1466.568 1873.481 486.080 2057.392 −46.724 

2400 1118.917 2328.642 1501.504 1985.131 487.162 2125.627 −46.262 

2500 1123.331 2374.410 1535.511 2097.247 487.998 2193.954 −45.839 

2600 1127.300 2418.546 1568.630 2209.782 488.549 2262.118 −45.446 

2700 1130.881 2461.159 1600.902 2322.695 488.821 2330.353 −45.082 

2800 1134.122 2502.346 1632.365 2435.947 488.786 2398.604 −44.746 

2900 1137.062 2542.196 1663.055 2549.509 488.412 2466.803 −44.431 

3000 1139.739 2580.790 1693.006 2663.351 487.750 2535.052 −44.138 

3100 1142.181 2618.202 1722.251 2777.449 486.712 2603.236 −43.863 

3200 1144.414 2654.501 1750.820 2891.780 485.347 2671.546 −43.608 

3300 1146.462 2689.748 1778.740 3006.326 483.636 2739.951 −43.369 

3400 1148.344 2724.002 1806.041 3121.067 481.546 2808.309 −43.144 

3500 1150.078 2757.315 1832.746 3235.989 479.084 2876.714 −42.932 

3600 1151.677 2789.736 1858.881 3351.078 476.277 2945.300 −42.734 

3700 1153.156 2821.311 1884.468 3466.321 473.088 3013.983 −42.549 

3800 1154.526 2852.083 1909.528 3581.706 469.489 3082.693 −42.374 

3900 1155.797 2882.089 1934.083 3697.223 465.526 3151.438 −42.208 

4000 1156.979 2911.366 1958.150 3812.862 461.181 3220.454 −42.054 

4100 1158.079 2939.948 1981.749 3928.616 456.415 3289.497 −41.908 

4200 1159.106 2967.868 2004.897 4044.476 451.258 3358.651 −41.770 

4300 1160.064 2995.153 2027.610 4160.435 445.698 3427.827 −41.639 

4400 1160.961 3021.833 2049.904 4276.486 439.741 3497.244 −41.517 

4500 1161.801 3047.933 2071.794 4392.625 433.408 3566.863 −41.402 

4600 1162.589 3073.477 2093.293 4508.845 426.636 3636.642 −41.295 

4700 1163.329 3098.487 2114.415 4625.141 419.444 3706.439 −41.192 

4800 1164.025 3122.987 2135.172 4741.509 411.884 3776.517 −41.096 

4900 1164.680 3146.995 2155.578 4857.945 403.872 3846.597 −41.004 

5000 1165.297 3170.531 2175.642 4974.444 395.515 3917.060 −40.920 

1149
 
3.567. Dinaphtho[8,1,2-cde:7'

,8',1',2',3'-pqrst]pentaphene
 

Formula: C32H16 

Mass: 400.469 g/mol 

CAS Number: 120835-97-4 

Point Group: Cs 

Length: 17.93 Å 

Width: 10.36 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.731 

Cartesian coordinates:

C 4.3186 -2.2597 0.0000 C -1.6277 -0.6667 0.0000 H 5.0169 -3.1045 0.0000

C 2.9836 -2.4599 0.0000 C -2.1624 -1.9982 0.0000 H 2.5626 -3.4772 0.0000

C 2.0487 -1.3599 0.0000 C -1.2323 -3.1058 0.0000 H -0.2069 2.9812 0.0000

C 0.2874 0.8673 0.0000 C 0.0994 -2.8983 0.0000 H -2.5020 3.8808 0.0000

C -0.6218 1.9604 0.0000 C 0.6672 -1.5682 0.0000 H -4.9506 3.5006 0.0000

C -1.9812 1.7598 0.0000 C -0.2168 -0.4537 0.0000 H -6.8651 1.9470 0.0000

C -2.9157 2.8657 0.0000 C 4.8685 -0.9264 0.0000 H -7.7581 -0.3646 0.0000

C -4.2483 2.6590 0.0000 C 6.2448 -0.7076 0.0000 H -6.2229 -2.3141 0.0000

C -4.8025 1.3221 0.0000 C 6.7498 0.5918 0.0000 H -3.9304 -3.2202 0.0000

C -6.1707 1.0992 0.0000 C 5.8946 1.6811 0.0000 H -1.6456 -4.1211 0.0000

C -6.6739 -0.2098 0.0000 C 3.9817 0.1776 0.0000 H 0.8051 -3.7435 0.0000

C -5.8234 -1.2936 0.0000 C 4.5047 1.4889 0.0000 H 6.9318 -1.5614 0.0000

C -3.9119 0.2141 0.0000 C 3.5957 2.5994 0.0000 H 7.8335 0.7498 0.0000

C -4.4242 -1.1019 0.0000 C 2.2557 2.3965 0.0000 H 6.2980 2.7000 0.0000

C -3.5214 -2.2023 0.0000 C 1.6962 1.0746 0.0000 H 4.0128 3.6129 0.0000

C -2.5030 0.4265 0.0000 C 2.5621 -0.0318 0.0000 H 1.5546 3.2454 0.0000

1150
 
Table 3.567: Table of thermodynamic data as a function of temperature for Dinaphtho[8,1,2­

cde:7'

,8',1',2',3'-pqrst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −55.906 495.429 495.429 ∞

100 117.194 366.231 854.253 −48.802 522.083 569.088 −297.255 

200 244.615 484.493 639.553 −31.012 507.889 621.775 −162.388 

250 317.282 546.843 614.737 −16.974 501.288 651.009 −136.018 

298.15 387.508 608.752 608.752 0.000 495.429 680.392 −119.199 

300 390.167 611.157 608.759 0.719 495.213 681.537 −118.664 

350 460.005 676.601 613.768 21.992 489.821 713.031 −106.412 

400 524.724 742.316 625.731 46.634 485.143 745.234 −97.316 

450 583.370 807.567 642.317 74.362 481.088 777.995 −90.305 

500 635.809 871.798 662.064 104.867 477.560 811.201 −84.744 

600 723.705 995.810 707.445 173.019 471.784 878.501 −76.479 

700 793.044 1112.783 757.083 248.990 467.515 946.652 −70.639 

800 848.421 1222.428 808.474 331.163 464.592 1015.303 −66.291 

900 893.323 1325.039 860.232 418.326 462.843 1084.240 −62.926 

1000 930.229 1421.131 911.569 509.562 462.111 1153.332 −60.243 

1100 960.902 1511.274 962.033 604.165 462.194 1222.468 −58.049 

1200 986.630 1596.019 1011.370 701.578 462.951 1291.543 −56.218 

1300 1008.377 1675.874 1059.444 801.358 464.195 1360.548 −54.666 

1400 1026.887 1751.298 1106.194 903.146 465.791 1429.448 −53.332 

1500 1042.738 1822.700 1151.602 1006.647 467.660 1498.226 −52.172 

1600 1056.392 1890.444 1195.681 1111.620 469.666 1566.863 −51.152 

1700 1068.216 1954.850 1238.459 1217.865 471.734 1635.346 −50.247 

1800 1078.509 2016.206 1279.977 1325.213 473.786 1703.780 −49.441 

1900 1087.511 2074.764 1320.278 1433.523 475.793 1772.041 −48.716 

2000 1095.422 2130.752 1359.412 1542.679 477.700 1840.228 −48.061 

2100 1102.404 2184.370 1397.429 1652.577 479.422 1908.308 −47.466 

2200 1108.592 2235.799 1434.375 1763.133 480.962 1976.312 −46.923 

2300 1114.097 2285.202 1470.301 1874.273 482.318 2044.252 −46.425 

2400 1119.014 2332.723 1505.252 1985.933 483.410 2112.080 −45.967 

2500 1123.420 2378.495 1539.271 2098.058 484.256 2179.998 −45.548 

2600 1127.383 2422.635 1572.403 2210.602 484.815 2247.754 −45.157 

2700 1130.958 2465.251 1604.687 2323.522 485.095 2315.580 −44.797 

2800 1134.194 2506.440 1636.161 2436.782 485.067 2383.421 −44.462 

2900 1137.130 2546.293 1666.862 2550.351 484.700 2451.211 −44.150 

3000 1139.802 2584.889 1696.823 2664.199 484.045 2519.050 −43.860 

3100 1142.240 2622.303 1726.076 2778.303 483.013 2586.824 −43.587 

3200 1144.470 2658.604 1754.653 2892.640 481.654 2654.724 −43.333 

3300 1146.515 2693.853 1782.583 3007.191 479.948 2722.719 −43.096 

3400 1148.394 2728.108 1809.891 3121.938 477.863 2790.666 −42.872 

3500 1150.124 2761.422 1836.604 3236.865 475.406 2858.660 −42.662 

3600 1151.721 2793.845 1862.745 3351.958 472.603 2926.836 −42.466 

3700 1153.197 2825.421 1888.339 3467.205 469.418 2995.108 −42.282 

3800 1154.565 2856.193 1913.405 3582.594 465.823 3063.407 −42.109 

3900 1155.835 2886.200 1937.966 3698.115 461.864 3131.740 −41.944 

4000 1157.015 2915.479 1962.039 3813.758 457.523 3200.345 −41.791 

4100 1158.113 2944.062 1985.644 3929.515 452.760 3268.976 −41.646 

4200 1159.138 2971.982 2008.797 4045.378 447.607 3337.719 −41.510 

4300 1160.095 2999.269 2031.515 4161.340 442.050 3406.484 −41.380 

4400 1160.991 3025.949 2053.814 4277.395 436.096 3475.489 −41.258 

4500 1161.829 3052.049 2075.708 4393.537 429.766 3544.696 −41.145 

4600 1162.616 3077.594 2097.211 4509.759 422.997 3614.064 −41.038 

4700 1163.355 3102.605 2118.337 4626.058 415.808 3683.449 −40.936 

4800 1164.049 3127.105 2139.099 4742.429 408.250 3753.115 −40.841 

4900 1164.703 3151.114 2159.508 4858.867 400.240 3822.783 −40.751 

5000 1165.320 3174.650 2179.577 4975.368 391.886 3892.835 −40.667 

1151
 
3.568. Fluorantheno[8,9-b]triphenylene
 

Formula: C32H18 

Mass: 402.485 g/mol 

CAS Number: 24754-03-8 

Point Group: C2v 

Length: 17.61 Å 

Width: 11.59 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.518 

Cartesian coordinates:

C 5.9308 -2.7601 0.0000 C -0.2413 0.7047 0.0000 H 2.5771 -3.3552 0.0000

C 5.9095 -1.3781 0.0000 C -1.4877 1.4122 0.0000 H 4.7469 -4.5692 0.0000

C 3.5261 -2.7975 0.0000 C -1.4547 -1.4463 0.0000 H 6.8314 0.9678 0.0000

C 4.7310 -3.4746 0.0000 C -2.6266 -0.7594 0.0000 H 6.8076 3.4542 0.0000

C 3.4864 -1.3929 0.0000 C -2.6435 0.6985 0.0000 H 4.6400 4.6779 0.0000

C 4.6935 -0.6743 0.0000 C -4.0170 -1.2305 0.0000 H 2.4988 3.4141 0.0000

C 3.4532 1.4733 0.0000 C -6.8311 -1.3573 0.0000 H 0.9681 2.5057 0.0000

C 4.6767 0.7828 0.0000 C -6.0542 -2.4908 0.0000 H 1.0259 -2.4826 0.0000

C 5.8761 1.5145 0.0000 C -4.6315 -2.4519 0.0000 H -1.4893 2.5078 0.0000

C 5.8654 2.8967 0.0000 C -4.8303 -0.0559 0.0000 H -1.4308 -2.5415 0.0000

C 4.6494 3.5832 0.0000 C -4.0445 1.1372 0.0000 H -7.9242 -1.4251 0.0000

C 3.4604 2.8784 0.0000 C -4.6872 2.3440 0.0000 H -6.5377 -3.4740 0.0000

C 2.2113 -0.6855 0.0000 C -6.1104 2.3499 0.0000 H -4.0584 -3.3842 0.0000

C 2.1949 0.7366 0.0000 C -6.8608 1.1986 0.0000 H -4.1360 3.2894 0.0000

C 0.9794 1.4037 0.0000 C -6.2193 -0.0721 0.0000 H -6.6166 3.3216 0.0000

C 1.0116 -1.3806 0.0000 H 6.8856 -3.2956 0.0000 H -7.9551 1.2410 0.0000

C -0.2249 -0.7100 0.0000 H 6.8520 -0.8094 0.0000

1152
 
Table 3.568: Table of thermodynamic data as a function of temperature for Fluorantheno[8,9­

b]triphenylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.696 554.533 554.533 ∞

100 132.201 381.300 897.068 −51.577 583.880 639.450 −334.008 

200 257.811 509.254 671.256 −32.400 568.378 701.194 −183.129 

250 331.315 574.617 645.361 −17.686 561.056 735.244 −153.618 

298.15 403.154 639.128 639.128 0.000 554.533 769.401 −134.793 

300 405.883 641.630 639.135 0.748 554.292 770.732 −134.194 

350 477.690 709.644 644.343 22.855 548.286 807.295 −120.480 

400 544.341 777.847 656.770 48.431 543.084 844.649 −110.298 

450 604.757 845.512 673.990 77.185 538.593 882.620 −102.450 

500 658.782 912.081 694.482 108.800 534.714 921.082 −96.223 

600 749.396 1040.529 741.548 179.389 528.446 998.978 −86.967 

700 821.040 1161.640 793.001 258.047 523.927 1077.788 −80.424 

800 878.466 1275.159 846.254 343.124 520.955 1157.119 −75.551 

900 925.228 1381.418 899.878 433.386 519.330 1236.732 −71.777 

1000 963.828 1480.961 953.063 527.898 518.871 1316.478 −68.764 

1100 996.038 1574.380 1005.344 625.939 519.353 1396.233 −66.300 

1200 1023.151 1662.242 1056.461 726.936 520.616 1475.888 −64.242 

1300 1046.141 1745.070 1106.276 830.432 522.455 1555.427 −62.497 

1400 1065.759 1823.334 1154.725 936.052 524.719 1634.811 −60.994 

1500 1082.599 1897.453 1201.792 1043.491 527.318 1714.024 −59.686 

1600 1097.132 1967.797 1247.488 1152.495 530.103 1793.045 −58.536 

1700 1109.739 2034.698 1291.843 1262.854 532.991 1871.861 −57.514 

1800 1120.728 2098.447 1334.897 1374.389 535.897 1950.580 −56.603 

1900 1130.352 2159.305 1376.698 1486.954 538.785 2029.077 −55.782 

2000 1138.818 2217.504 1417.294 1600.421 541.595 2107.454 −55.040 

2100 1146.297 2273.252 1456.736 1714.685 544.236 2185.678 −54.365 

2200 1152.930 2326.734 1495.074 1829.653 546.709 2263.783 −53.748 

2300 1158.836 2378.117 1532.357 1945.247 549.008 2341.778 −53.182 

2400 1164.114 2427.550 1568.634 2061.399 551.051 2419.622 −52.661 

2500 1168.847 2475.169 1603.948 2178.051 552.854 2497.519 −52.182 

2600 1173.106 2521.096 1638.345 2295.153 554.373 2575.212 −51.736 

2700 1176.949 2565.443 1671.866 2412.659 555.615 2652.937 −51.323 

2800 1180.429 2608.310 1704.549 2530.530 556.550 2730.647 −50.940 

2900 1183.588 2649.789 1736.432 2648.734 557.143 2808.266 −50.581 

3000 1186.464 2689.963 1767.551 2767.239 557.447 2885.902 −50.247 

3100 1189.089 2728.911 1797.937 2886.018 557.371 2963.443 −49.933 

3200 1191.490 2766.701 1827.624 3005.049 556.963 3041.078 −49.639 

3300 1193.693 2803.400 1856.639 3124.310 556.204 3118.777 −49.365 

3400 1195.717 2839.065 1885.012 3243.782 555.060 3196.403 −49.106 

3500 1197.582 2873.754 1912.768 3363.448 553.537 3274.047 −48.861 

3600 1199.303 2907.515 1939.934 3483.293 551.662 3351.843 −48.633 

3700 1200.895 2940.397 1966.531 3603.304 549.397 3429.715 −48.418 

3800 1202.370 2972.442 1992.582 3723.468 546.712 3507.584 −48.214 

3900 1203.738 3003.692 2018.109 3843.774 543.655 3585.467 −48.021 

4000 1205.011 3034.184 2043.131 3964.213 540.207 3663.597 −47.841 

4100 1206.196 3063.954 2067.668 4084.774 536.327 3741.731 −47.669 

4200 1207.302 3093.034 2091.736 4205.449 532.048 3819.955 −47.507 

4300 1208.334 3121.455 2115.354 4326.232 527.352 3898.180 −47.353 

4400 1209.300 3149.245 2138.537 4447.114 522.251 3976.627 −47.208 

4500 1210.205 3176.431 2161.300 4568.090 516.762 4055.259 −47.071 

4600 1211.054 3203.040 2183.659 4689.153 510.824 4134.028 −46.942 

4700 1211.852 3229.094 2205.626 4810.299 504.453 4212.797 −46.819 

4800 1212.601 3254.615 2227.215 4931.522 497.705 4291.831 −46.704 

4900 1213.307 3279.625 2248.438 5052.818 490.493 4370.850 −46.593 

5000 1213.973 3304.144 2269.308 5174.182 482.927 4450.240 −46.490 

1153
 
3.569. Benzo[h]naphtho[1,2,3,4-rst]pentaphene
 

Formula: C32H18 

Mass: 402.485 g/mol 

CAS Number: 31541-02-3 

Point Group: C2 

Length: 16.01 Å 

Width: 14.12 Å 

Breadth: 4.780 Å 

L/B Ratio: 1.134 

Cartesian coordinates:

C -2.7856 -1.5712 -0.2829 C 0.6459 4.5659 0.2749 H -2.4651 -4.0534 -0.3139

C -1.4214 -1.5597 -0.1391 C -0.6458 4.5662 -0.2675 H -1.2351 -6.1997 -0.1598

C 1.4216 -1.5599 0.1385 C -1.3006 3.3704 -0.4485 H 1.2338 -6.1997 0.1697

C 2.7862 -1.5717 0.2783 C -3.5410 -0.3790 -0.1734 H 2.4646 -4.0536 0.3185

C -0.7216 -0.3091 -0.0451 C -2.8804 0.8517 0.0193 H 2.3226 3.3808 0.8571

C 0.7218 -0.3091 0.0462 C -3.6957 1.9631 0.3659 H 1.1333 5.5118 0.5314

C 1.4405 0.8922 0.0711 C -5.0633 1.8753 0.3936 H -1.1328 5.5125 -0.5236

C -1.4402 0.8923 -0.0696 C -5.7105 0.6631 0.0796 H -2.3220 3.3818 -0.8525

C 0.6951 -2.8255 0.0856 C -4.9594 -0.4498 -0.1854 H -3.2245 2.9171 0.6381

C -0.6954 -2.8255 -0.0837 C 2.8805 0.8517 -0.0205 H -5.6661 2.7475 0.6680

C -1.3737 -4.0513 -0.1739 C 3.5415 -0.3795 0.1679 H -6.8042 0.6191 0.0722

C -0.6915 -5.2522 -0.0874 C 4.9598 -0.4508 0.1756 H -5.4395 -1.4126 -0.3951

C 0.6905 -5.2522 0.0951 C 5.7106 0.6626 -0.0885 H 5.4403 -1.4142 0.3816

C 1.3731 -4.0513 0.1786 C 5.0628 1.8759 -0.3970 H 6.8042 0.6182 -0.0840

C -0.6933 2.1341 -0.1282 C 3.6954 1.9638 -0.3659 H 5.6652 2.7489 -0.6697

C 0.6935 2.1339 0.1322 H -3.3215 -2.5227 -0.4307 H 3.2239 2.9191 -0.6332

C 1.3006 3.3698 0.4545 H 3.3225 -2.5233 0.4240

1154
 
Table 3.569: Table of thermodynamic data as a function of temperature for Benzo[h]naphtho[1,2,3,4­

rst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.244 586.896 586.896 ∞

100 129.847 376.013 889.728 −51.371 616.449 672.548 −351.296 

200 256.972 503.064 664.648 −32.317 600.825 734.879 −191.927 

250 330.450 568.236 638.818 −17.645 593.461 769.244 −160.721 

298.15 402.342 632.598 632.598 0.000 586.896 803.711 −140.804 

300 405.075 635.095 632.606 0.747 586.654 805.055 −140.170 

350 477.034 702.995 637.804 22.817 580.611 841.947 −125.651 

400 543.877 771.123 650.213 48.364 575.381 879.636 −114.866 

450 604.478 838.745 667.412 77.100 570.872 917.944 −106.550 

500 658.654 905.292 687.883 108.705 566.983 956.745 −99.948 

600 749.449 1033.736 734.917 179.291 560.712 1035.320 −90.131 

700 821.149 1154.860 786.348 257.959 556.202 1114.809 −83.186 

800 878.560 1268.393 839.585 343.046 553.240 1194.817 −78.012 

900 925.279 1374.661 893.199 433.315 551.623 1275.106 −74.004 

1000 963.831 1474.207 946.376 527.831 551.167 1355.527 −70.804 

1100 995.998 1567.623 998.651 625.869 551.646 1435.959 −68.187 

1200 1023.076 1655.481 1049.763 726.861 552.904 1516.289 −66.001 

1300 1046.040 1738.302 1099.573 830.347 554.733 1596.504 −64.147 

1400 1065.641 1816.558 1148.017 935.957 556.987 1676.566 −62.552 

1500 1082.469 1890.668 1195.079 1043.383 559.573 1756.457 −61.164 

1600 1096.995 1961.004 1240.770 1152.374 562.345 1836.157 −59.943 

1700 1109.599 2027.896 1285.120 1262.718 565.219 1915.652 −58.860 

1800 1120.588 2091.637 1328.170 1374.240 568.111 1995.052 −57.894 

1900 1130.214 2152.487 1369.966 1486.791 570.986 2074.231 −57.023 

2000 1138.683 2210.680 1410.558 1600.244 573.781 2153.290 −56.237 

2100 1146.165 2266.421 1449.995 1714.494 576.409 2232.196 −55.522 

2200 1152.803 2319.897 1488.329 1829.449 578.869 2310.985 −54.869 

2300 1158.714 2371.274 1525.608 1945.031 581.156 2389.664 −54.270 

2400 1163.996 2420.702 1561.881 2061.171 583.187 2468.193 −53.718 

2500 1168.734 2468.316 1597.192 2177.812 584.978 2546.774 −53.211 

2600 1172.998 2514.240 1631.585 2294.902 586.486 2625.153 −52.739 

2700 1176.846 2558.582 1665.102 2412.398 587.718 2703.564 −52.303 

2800 1180.330 2601.445 1697.781 2530.259 588.642 2781.960 −51.897 

2900 1183.494 2642.921 1729.661 2648.453 589.226 2860.266 −51.518 

3000 1186.374 2683.092 1760.776 2766.949 589.521 2938.589 −51.164 

3100 1189.003 2722.037 1791.160 2885.719 589.435 3016.817 −50.832 

3200 1191.408 2759.825 1820.843 3004.742 589.020 3095.139 −50.522 

3300 1193.614 2796.520 1849.856 3123.994 588.252 3173.527 −50.232 

3400 1195.642 2832.184 1878.226 3243.459 587.101 3251.840 −49.957 

3500 1197.510 2866.870 1905.979 3363.117 585.570 3330.172 −49.699 

3600 1199.234 2900.629 1933.142 3482.956 583.688 3408.657 −49.457 

3700 1200.829 2933.509 1959.736 3602.960 581.416 3487.218 −49.230 

3800 1202.306 2965.553 1985.785 3723.118 578.725 3565.775 −49.014 

3900 1203.678 2996.801 2011.310 3843.418 575.662 3644.347 −48.810 

4000 1204.953 3027.292 2036.330 3963.850 572.208 3723.167 −48.619 

4100 1206.140 3057.060 2060.864 4084.405 568.322 3801.990 −48.437 

4200 1207.248 3086.139 2084.931 4205.075 564.037 3880.904 −48.265 

4300 1208.283 3114.558 2108.546 4325.852 559.336 3959.818 −48.101 

4400 1209.251 3142.347 2131.727 4446.730 554.231 4038.954 −47.947 

4500 1210.158 3169.533 2154.488 4567.701 548.737 4118.276 −47.803 

4600 1211.008 3196.140 2176.845 4688.759 542.793 4197.736 −47.666 

4700 1211.807 3222.193 2198.810 4809.900 536.418 4277.195 −47.535 

4800 1212.559 3247.714 2220.397 4931.119 529.666 4356.918 −47.412 

4900 1213.266 3272.723 2241.619 5052.411 522.450 4436.627 −47.294 

5000 1213.933 3297.241 2262.487 5173.771 514.879 4516.708 −47.185 

1155
 
3.570. Tribenzo[a,f,j]perylene
 

Formula: C32H18 

Mass: 402.485 g/mol 

CAS Number: 117440-50-3 

Point Group: C1 

Length: 15.27 Å 

Width: 12.65 Å 

Breadth: 6.939 Å 

L/B Ratio: 1.207 

Cartesian coordinates:

C 1.2374 -1.4342 -0.6455 C 5.3309 -0.8589 0.8463 H 3.0666 -2.1986 -1.4772

C 0.1510 -3.9283 -1.4186 C 5.7862 0.4593 1.1461 H -2.4100 -4.2749 -0.6307

C 1.4409 -3.6116 -1.7148 C 4.9316 1.5070 1.0483 H 3.0889 3.4121 0.7418

C 1.9965 -2.3729 -1.2985 C -1.3490 1.8171 -0.4553 H 0.8723 4.3288 0.3080

C -0.1721 -1.6796 -0.4833 C -0.8221 3.1371 -0.2952 H 3.7238 -2.0990 0.2119

C -1.0377 -0.6592 -0.0467 C -1.6692 4.2709 -0.5529 H 6.0320 -1.6930 0.9550

C -1.9994 -3.2838 -0.4023 C -2.9335 4.1015 -1.0131 H 6.8257 0.6019 1.4582

C -0.6872 -2.9738 -0.7602 C -3.4388 2.7878 -1.2525 H 5.2593 2.5268 1.2814

C 1.7742 -0.1867 -0.0967 C -2.6821 1.6944 -0.9800 H -1.2590 5.2722 -0.3791

C 2.7137 2.3985 0.5526 C -2.7771 -2.3473 0.2852 H -3.5802 4.9603 -1.2195

C 0.8616 0.9018 0.0014 C -2.2958 -1.0234 0.4848 H -4.4471 2.6817 -1.6659

C 1.3562 2.2154 0.2292 C -3.0859 -0.1372 1.2853 H -2.6914 0.8659 1.4940

C 0.4892 3.3201 0.1097 C -4.2865 -0.5285 1.7942 H -3.0691 0.6863 -1.1786

C -0.5416 0.7109 -0.1555 C -4.7964 -1.8291 1.5271 H -4.8752 0.1513 2.4190

C 3.5657 1.3106 0.6411 C -4.0641 -2.7128 0.7969 H -5.7766 -2.1066 1.9281

C 3.1060 -0.0033 0.3061 H -0.2709 -4.9049 -1.6809 H -4.4359 -3.7244 0.5977

C 4.0541 -1.0759 0.4401 H 2.0830 -4.3188 -2.2504

1156
 
Table 3.570: Table of thermodynamic data as a function of temperature for Tribenzo[a,f,j]perylene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.216 646.173 646.173 ∞

100 128.476 368.311 884.842 −51.653 675.444 732.314 −382.513 

200 258.703 495.396 658.273 −32.575 659.844 795.431 −207.741 

250 333.172 561.071 632.232 −17.790 652.593 830.167 −173.450 

298.15 405.576 625.961 625.961 0.000 646.173 864.967 −151.535 

300 408.322 628.479 625.969 0.753 645.937 866.323 −150.837 

350 480.470 696.897 631.208 22.991 640.062 903.532 −134.842 

400 547.297 765.484 643.708 48.710 635.004 941.515 −122.947 

450 607.770 833.502 661.026 77.614 630.663 980.095 −113.764 

500 661.769 900.387 681.629 109.379 626.934 1019.149 −106.468 

600 752.183 1029.364 728.934 180.258 620.956 1098.187 −95.604 

700 823.545 1150.884 780.625 259.181 616.701 1178.092 −87.908 

800 880.679 1264.719 834.101 344.494 613.965 1258.482 −82.169 

900 927.172 1371.222 887.929 434.964 612.549 1339.126 −77.719 

1000 965.534 1470.958 941.299 529.658 612.271 1419.882 −74.165 

1100 997.538 1564.529 993.748 627.859 612.913 1500.630 −71.257 

1200 1024.476 1652.514 1045.016 728.998 614.318 1581.263 −68.829 

1300 1047.315 1735.442 1094.967 832.618 616.281 1661.769 −66.769 

1400 1066.806 1813.788 1143.539 938.349 618.656 1742.112 −64.998 

1500 1083.536 1887.975 1190.717 1045.887 621.354 1822.276 −63.456 

1600 1097.974 1958.377 1236.515 1154.980 624.228 1902.242 −62.101 

1700 1110.499 2025.326 1280.963 1265.418 627.196 1981.997 −60.898 

1800 1121.417 2089.117 1324.102 1377.026 630.174 2061.652 −59.826 

1900 1130.980 2150.010 1365.981 1489.657 633.129 2141.080 −58.861 

2000 1139.391 2208.240 1406.649 1603.184 635.998 2220.385 −57.989 

2100 1146.822 2264.015 1446.157 1717.502 638.694 2299.534 −57.197 

2200 1153.413 2317.520 1484.557 1832.520 641.217 2378.561 −56.473 

2300 1159.282 2368.924 1521.897 1948.161 643.563 2457.477 −55.810 

2400 1164.526 2418.375 1558.227 2064.356 645.649 2536.239 −55.199 

2500 1169.230 2466.010 1593.591 2181.048 647.491 2615.053 −54.637 

2600 1173.461 2511.952 1628.034 2298.186 649.047 2693.661 −54.115 

2700 1177.281 2556.312 1661.598 2415.726 650.323 2772.300 −53.632 

2800 1180.739 2599.190 1694.322 2533.630 651.290 2850.922 −53.183 

2900 1183.878 2640.680 1726.244 2651.864 651.914 2929.453 −52.764 

3000 1186.736 2680.864 1757.398 2770.396 652.246 3007.999 −52.373 

3100 1189.344 2719.820 1787.819 2889.202 652.195 3086.449 −52.005 

3200 1191.731 2757.618 1817.538 3008.258 651.813 3164.993 −51.662 

3300 1193.920 2794.324 1846.584 3127.542 651.077 3243.601 −51.341 

3400 1195.931 2829.996 1874.986 3247.036 649.955 3322.134 −51.037 

3500 1197.785 2864.690 1902.769 3366.723 648.453 3400.684 −50.751 

3600 1199.495 2898.457 1929.961 3486.588 646.597 3479.386 −50.484 

3700 1201.077 2931.344 1956.583 3606.618 644.351 3558.163 −50.231 

3800 1202.542 2963.394 1982.658 3726.800 641.684 3636.937 −49.992 

3900 1203.903 2994.649 2008.207 3847.123 638.644 3715.725 −49.766 

4000 1205.168 3025.145 2033.251 3967.577 635.212 3794.760 −49.553 

4100 1206.345 3054.919 2057.808 4088.153 631.347 3873.797 −49.352 

4200 1207.444 3084.002 2081.896 4208.844 627.083 3952.925 −49.161 

4300 1208.470 3112.426 2105.533 4329.640 622.401 4032.052 −48.979 

4400 1209.431 3140.219 2128.734 4450.535 617.313 4111.402 −48.808 

4500 1210.330 3167.409 2151.514 4571.524 611.837 4190.936 −48.646 

4600 1211.174 3194.020 2173.889 4692.600 605.911 4270.608 −48.493 

4700 1211.966 3220.076 2195.872 4813.757 599.552 4350.279 −48.347 

4800 1212.711 3245.600 2217.477 4934.991 592.815 4430.214 −48.210 

4900 1213.413 3270.612 2238.715 5056.298 585.614 4510.135 −48.078 

5000 1214.074 3295.133 2259.599 5177.672 578.057 4590.426 −47.955 

1157
 
3.571. Tetrabenzo[a,c,hi,mn]naphthacene
 

Formula: C32H18 

Mass: 402.485 g/mol 

CAS Number: 109587-16-8 

Point Group: C2v 

Length: 15.36 Å 

Width: 11.65 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.318 

Cartesian coordinates:

C -4.5458 2.8198 0.0000 C 0.3772 1.3843 0.0000 H -3.3521 4.6094 0.0000

C -2.1348 2.8295 0.0000 C 1.5987 0.7050 0.0000 H -6.7180 1.2401 0.0000

C -3.3502 3.5144 0.0000 C 1.5989 -0.7045 0.0000 H -6.7176 -1.2424 0.0000

C -4.5445 1.4155 0.0000 C 2.8595 1.4317 0.0000 H -5.4986 -3.3608 0.0000

C -5.7785 0.6755 0.0000 C 4.0758 0.7284 0.0000 H -3.3502 -4.6105 0.0000

C -5.7783 -0.6775 0.0000 C 5.2834 1.4490 0.0000 H -1.1841 -3.3872 0.0000

C -4.5440 -1.4170 0.0000 C 5.2853 2.8301 0.0000 H 0.3754 -2.4913 0.0000

C -4.5447 -2.8213 0.0000 C 4.0750 3.5295 0.0000 H 0.3747 2.4915 0.0000

C -3.3489 -3.5155 0.0000 C 2.8798 2.8378 0.0000 H 6.2325 0.8915 0.0000

C -2.1337 -2.8301 0.0000 C 4.0760 -0.7272 0.0000 H 6.2324 3.3792 0.0000

C -3.3193 0.7182 0.0000 C 2.8599 -1.4308 0.0000 H 4.0777 4.6243 0.0000

C -3.3191 -0.7192 0.0000 C 2.8805 -2.8369 0.0000 H 1.9221 3.3807 0.0000

C -2.1006 -1.4384 0.0000 C 4.0759 -3.5283 0.0000 H 1.9230 -3.3800 0.0000

C -2.1011 1.4378 0.0000 C 5.2860 -2.8285 0.0000 H 4.0790 -4.6231 0.0000

C -0.8405 0.7059 0.0000 C 5.2838 -1.4475 0.0000 H 6.2333 -3.3774 0.0000

C -0.8403 -0.7061 0.0000 H -5.4998 3.3589 0.0000 H 6.2328 -0.8897 0.0000

C 0.3776 -1.3841 0.0000 H -1.1854 3.3870 0.0000

1158
 
Table 3.571: Table of thermodynamic data as a function of temperature for Tetrabenzo[a,c,hi,mn]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.293 502.690 502.690 ∞

100 130.547 377.492 890.490 −51.300 532.315 588.266 −307.272 

200 256.576 504.496 665.784 −32.258 516.679 650.446 −169.876 

250 329.860 569.562 640.003 −17.610 509.290 684.742 −143.066 

298.15 401.466 633.796 633.796 0.000 502.690 719.149 −125.989 

300 404.188 636.288 633.803 0.745 502.447 720.490 −125.446 

350 475.854 704.028 638.990 22.763 496.352 757.326 −113.022 

400 542.474 771.983 651.368 48.246 491.057 794.968 −103.810 

450 602.934 839.430 668.525 76.908 486.474 833.238 −96.718 

500 657.047 905.811 688.945 108.433 482.506 872.008 −91.096 

600 747.871 1033.961 735.863 178.859 476.075 950.547 −82.751 

700 819.710 1154.852 787.173 257.375 471.412 1030.025 −76.860 

800 877.294 1268.204 840.295 342.327 468.316 1110.043 −72.477 

900 924.183 1374.333 893.801 432.478 466.581 1190.359 −69.085 

1000 962.888 1473.772 946.880 526.892 466.022 1270.819 −66.379 

1100 995.186 1567.105 999.066 624.843 466.414 1351.298 −64.166 

1200 1022.375 1654.896 1050.097 725.759 467.597 1431.684 −62.318 

1300 1045.432 1737.665 1099.834 829.180 469.361 1511.960 −60.750 

1400 1065.110 1815.879 1148.212 934.733 471.557 1592.087 −59.400 

1500 1082.003 1889.954 1195.215 1042.110 474.094 1672.048 −58.225 

1600 1096.584 1960.262 1240.852 1151.057 476.822 1751.820 −57.190 

1700 1109.234 2027.131 1285.153 1261.362 479.658 1831.391 −56.271 

1800 1120.262 2090.852 1328.158 1372.850 482.515 1910.869 −55.451 

1900 1129.921 2151.686 1369.913 1485.369 485.359 1990.127 −54.711 

2000 1138.419 2209.864 1410.466 1598.795 488.127 2069.267 −54.043 

2100 1145.926 2265.593 1449.869 1713.020 490.729 2148.256 −53.434 

2200 1152.585 2319.058 1488.171 1827.952 493.167 2227.127 −52.878 

2300 1158.515 2370.426 1525.420 1943.513 495.432 2305.891 −52.367 

2400 1163.814 2419.846 1561.665 2059.634 497.444 2384.505 −51.896 

2500 1168.566 2467.453 1596.950 2176.257 499.218 2463.173 −51.464 

2600 1172.843 2513.370 1631.319 2293.331 500.710 2541.637 −51.061 

2700 1176.703 2557.707 1664.814 2410.812 501.926 2620.136 −50.689 

2800 1180.197 2600.565 1697.472 2528.660 502.837 2698.620 −50.342 

2900 1183.370 2642.036 1729.332 2646.841 503.408 2777.014 −50.018 

3000 1186.258 2682.203 1760.429 2765.324 503.691 2855.425 −49.716 

3100 1188.894 2721.144 1790.795 2884.084 503.594 2933.742 −49.432 

3200 1191.307 2758.929 1820.461 3003.096 503.168 3012.155 −49.167 

3300 1193.519 2795.622 1849.458 3122.339 502.391 3090.632 −48.920 

3400 1195.552 2831.282 1877.814 3241.794 501.230 3169.036 −48.685 

3500 1197.425 2865.966 1905.553 3361.444 499.691 3247.458 −48.465 

3600 1199.154 2899.723 1932.702 3481.274 497.800 3326.033 −48.258 

3700 1200.753 2932.601 1959.284 3601.270 495.521 3404.684 −48.065 

3800 1202.235 2964.642 1985.321 3721.421 492.822 3483.333 −47.881 

3900 1203.610 2995.889 2010.834 3841.714 489.752 3561.996 −47.707 

4000 1204.888 3026.378 2035.843 3962.139 486.292 3640.907 −47.544 

4100 1206.079 3056.145 2060.367 4082.688 482.400 3719.822 −47.390 

4200 1207.190 3085.222 2084.424 4203.352 478.109 3798.827 −47.244 

4300 1208.227 3113.640 2108.030 4324.124 473.402 3877.833 −47.105 

4400 1209.198 3141.428 2131.201 4444.996 468.291 3957.061 −46.975 

4500 1210.107 3168.612 2153.954 4565.961 462.792 4036.475 −46.853 

4600 1210.960 3195.218 2176.302 4687.015 456.844 4116.027 −46.738 

4700 1211.761 3221.270 2198.259 4808.152 450.464 4195.578 −46.628 

4800 1212.514 3246.790 2219.839 4929.366 443.707 4275.394 −46.525 

4900 1213.224 3271.798 2241.053 5050.653 436.486 4355.196 −46.426 

5000 1213.892 3296.316 2261.914 5172.009 428.912 4435.368 −46.335 

1159
 
3.572. Anthra[1,2,3,4-rst]pentaphene
 

Formula: C32H18 

Mass: 402.485 g/mol 

CAS Number: 31541-07-8 

Point Group: C2 

Length: 16.01 Å 

Width: 14.10 Å 

Breadth: 5.056 Å 

L/B Ratio: 1.136 

Cartesian coordinates:

C 4.9747 -1.8300 0.1141 C -1.3172 1.9533 -0.4793 H 2.2164 4.4490 1.0739

C 3.5527 -1.7630 0.1174 C 1.2278 4.4502 0.6014 H -2.2970 4.4083 -1.0741

C 2.8885 -0.5233 -0.0310 C 0.5879 5.6200 0.3092 H 2.3057 2.0102 0.8772

C 3.7057 0.5997 -0.3483 C -0.6899 5.6085 -0.3092 H -2.3424 1.9687 -0.8767

C 5.0703 0.5133 -0.3895 C -1.3085 4.4273 -0.6017 H -3.2631 -3.9732 -0.3273

C 5.7217 -0.7107 -0.1202 C -1.3818 -2.9528 -0.1048 H 3.3355 -3.9123 0.3286

C 1.4546 -0.4782 0.0700 C -2.7519 -3.0090 -0.2112 H 1.2828 -5.1078 0.1124

C 0.7392 -1.6792 0.0398 C -3.5199 -1.8282 -0.1163 H -1.1886 -5.1306 -0.1137

C 1.4357 -2.9269 0.1046 C -2.8786 -0.5763 0.0310 H -5.4037 -2.8998 -0.2870

C 2.8066 -2.9577 0.2122 C -0.6301 -4.1887 -0.0599 H -6.8009 -0.8785 0.1253

C -0.7085 -1.6924 -0.0404 C 0.7070 -4.1764 0.0592 H -5.6977 1.2881 0.6405

C -1.4459 -0.5047 -0.0707 C -4.9403 -1.9219 -0.1119 H -3.2616 1.5025 0.5852

C -0.7089 0.7521 -0.1459 C -5.7081 -0.8166 0.1220 H 3.2320 1.5614 -0.5883

C 0.6948 0.7649 0.1448 C -5.0795 0.4196 0.3895 H 5.6723 1.3928 -0.6413

C 1.2815 1.9768 0.4784 C -3.7168 0.5315 0.3474 H 6.8155 -0.7521 -0.1227

C 0.6148 3.2016 0.2874 H -1.1714 6.5634 -0.5440 H 5.4561 -2.7989 0.2902

C -0.6728 3.1900 -0.2881 H 1.0519 6.5835 0.5442

1160
 
Table 3.572: Table of thermodynamic data as a function of temperature for Anthra[1,2,3,4­

rst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −58.963 588.213 588.213 ∞

100 127.838 367.380 880.470 −51.309 617.828 674.790 −352.467 

200 256.807 493.514 655.392 −32.376 602.083 738.047 −192.754 

250 331.121 558.746 629.505 −17.690 594.733 772.888 −161.483 

298.15 403.471 623.269 623.269 0.000 588.213 807.809 −141.522 

300 406.216 625.774 623.277 0.749 587.973 809.170 −140.886 

350 478.371 693.867 628.490 22.882 581.993 846.523 −126.334 

400 545.248 762.177 640.933 48.497 576.831 884.664 −115.523 

450 605.801 829.958 658.178 77.301 572.389 923.416 −107.185 

500 659.898 896.640 678.701 108.970 568.564 962.653 −100.566 

600 750.529 1025.295 725.842 179.672 562.410 1042.082 −90.719 

700 822.104 1146.576 777.375 258.441 558.000 1122.406 −83.753 

800 879.427 1260.231 830.707 343.619 555.130 1203.236 −78.562 

900 926.083 1366.597 884.406 433.972 553.597 1284.337 −74.539 

1000 964.583 1466.225 937.660 528.565 553.217 1365.560 −71.328 

1100 996.703 1559.711 990.005 626.676 553.770 1446.786 −68.701 

1200 1023.738 1647.628 1041.181 727.736 555.096 1527.905 −66.507 

1300 1046.660 1730.500 1091.049 831.287 556.990 1608.903 −64.645 

1400 1066.221 1808.801 1139.546 936.956 559.303 1689.742 −63.044 

1500 1083.011 1882.949 1186.657 1044.439 561.946 1770.407 −61.650 

1600 1097.502 1953.319 1232.393 1153.482 564.770 1850.877 −60.424 

1700 1110.072 2020.241 1276.785 1263.875 567.693 1931.139 −59.335 

1800 1121.029 2084.008 1319.873 1375.443 570.631 2011.304 −58.365 

1900 1130.626 2144.882 1361.705 1488.036 573.548 2091.244 −57.491 

2000 1139.067 2203.094 1402.330 1601.529 576.383 2171.062 −56.701 

2100 1146.525 2258.854 1441.798 1715.817 579.048 2250.726 −55.983 

2200 1153.139 2312.346 1480.161 1830.806 581.543 2330.271 −55.327 

2300 1159.029 2363.737 1517.468 1946.420 583.862 2409.705 −54.725 

2400 1164.292 2413.178 1553.765 2062.591 585.924 2488.986 −54.170 

2500 1169.012 2460.805 1589.100 2179.261 587.743 2568.319 −53.661 

2600 1173.259 2506.738 1623.516 2296.378 589.279 2647.448 −53.187 

2700 1177.092 2551.091 1657.054 2413.899 590.535 2726.609 −52.748 

2800 1180.562 2593.962 1689.754 2531.784 591.484 2805.754 −52.341 

2900 1183.713 2635.446 1721.652 2650.000 592.090 2884.808 −51.960 

3000 1186.581 2675.624 1752.785 2768.517 592.406 2963.878 −51.605 

3100 1189.198 2714.576 1783.186 2887.308 592.341 3042.852 −51.271 

3200 1191.593 2752.369 1812.885 3006.350 591.944 3121.921 −50.959 

3300 1193.790 2789.071 1841.913 3125.620 591.195 3201.054 −50.667 

3400 1195.809 2824.739 1870.298 3245.102 590.060 3280.112 −50.392 

3500 1197.668 2859.430 1898.065 3364.777 588.546 3359.188 −50.132 

3600 1199.385 2893.194 1925.241 3484.631 586.679 3438.416 −49.889 

3700 1200.972 2926.078 1951.848 3604.649 584.422 3517.720 −49.660 

3800 1202.443 2958.125 1977.909 3724.821 581.745 3597.021 −49.443 

3900 1203.808 2989.377 2003.445 3845.135 578.695 3676.336 −49.238 

4000 1205.078 3019.871 2028.476 3965.580 575.254 3755.898 −49.046 

4100 1206.260 3049.642 2053.021 4086.147 571.381 3835.463 −48.863 

4200 1207.362 3078.724 2077.098 4206.829 567.108 3915.118 −48.691 

4300 1208.392 3107.146 2100.723 4327.617 562.418 3994.774 −48.526 

4400 1209.356 3134.937 2123.913 4448.505 557.323 4074.651 −48.371 

4500 1210.258 3162.125 2146.684 4569.486 551.839 4154.714 −48.226 

4600 1211.105 3188.735 2169.049 4690.555 545.906 4234.914 −48.088 

4700 1211.900 3214.790 2191.022 4811.706 539.540 4315.114 −47.956 

4800 1212.648 3240.312 2212.618 4932.933 532.797 4395.577 −47.833 

4900 1213.352 3265.323 2233.847 5054.234 525.589 4476.027 −47.714 

5000 1214.016 3289.843 2254.723 5175.602 518.027 4556.847 −47.604 

1161
 
3.573. Dibenzo[q,vwx]hexaphene
 

Formula: C32H18 

Mass: 402.485 g/mol 

CAS Number: 119000-39-4 

Point Group: Cs 

Length: 18.46 Å 

Width: 10.96 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.685 

Cartesian coordinates:

C 6.7263 -2.6395 0.0000 C -3.4391 2.9410 0.0000 H 3.3100 -2.6332 0.0000

C 6.9552 -1.2791 0.0000 C -3.7765 1.5297 0.0000 H 5.2428 -4.2144 0.0000

C 4.3462 -2.2613 0.0000 C -5.0807 1.1119 0.0000 H 7.1465 1.3963 0.0000

C 5.4145 -3.1331 0.0000 C -0.3139 0.0711 0.0000 H 5.2544 3.0010 0.0000

C 4.5583 -0.8694 0.0000 C -1.3528 1.0073 0.0000 H 2.8596 3.4401 0.0000

C 5.8744 -0.3768 0.0000 C -2.7095 0.5671 0.0000 H 1.9181 -1.4669 0.0000

C 6.1079 1.0458 0.0000 C -3.0008 -0.8033 0.0000 H 0.4748 3.9191 0.0000

C 5.0780 1.9191 0.0000 C -1.9287 -1.7373 0.0000 H -1.9145 4.4261 0.0000

C 3.4455 0.0629 0.0000 C -0.6309 -1.3148 0.0000 H -4.2675 3.6591 0.0000

C 3.7112 1.4574 0.0000 C -4.3721 -1.2385 0.0000 H -5.9007 1.8408 0.0000

C 2.6546 2.3622 0.0000 C -5.4015 -0.2778 0.0000 H -2.1787 -2.8095 0.0000

C 2.1271 -0.3797 0.0000 C -6.7527 -0.7046 0.0000 H 0.2021 -2.0347 0.0000

C 1.0562 0.5233 0.0000 C -7.0583 -2.0426 0.0000 H -7.5482 0.0493 0.0000

C 1.3253 1.9133 0.0000 C -6.0294 -3.0054 0.0000 H -8.1020 -2.3734 0.0000

C 0.2415 2.8470 0.0000 C -4.7146 -2.6121 0.0000 H -6.2894 -4.0690 0.0000

C -1.0558 2.4165 0.0000 H 7.5676 -3.3401 0.0000 H -3.8989 -3.3514 0.0000

C -2.1605 3.3577 0.0000 H 7.9796 -0.8895 0.0000

1162
 
Table 3.573: Table of 

Dibenzo[q,vwx]hexaphene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

128.364 

256.113 

329.937 

S ◦

0.0 

381.712 

507.734 

572.761 

− G◦−H◦(298 K) 

T

∞

893.414 

669.032 

643.242 

H◦(T) − H◦(Tr) 

−59.016 

−51.170 

−32.259 

−17.620 

Δf H◦

511.266 

541.020 

525.253 

517.856 

Δf G◦

511.266 

596.549 

658.372 

692.508 

log Kf

∞

−311.599 

−171.946 

−144.689 

298.15 401.764 637.031 637.031 0.000 511.266 726.760 −127.323 

300 

350 

400 

450 

500 

404.490 

476.179 

542.730 

603.101 

657.135 

639.525 

707.315 

775.310 

842.782 

909.176 

637.039 

642.229 

654.616 

671.783 

692.213 

0.746 

22.780 

48.277 

76.950 

108.482 

511.023 

504.944 

499.664 

495.092 

491.130 

728.095 

764.768 

802.245 

840.347 

878.950 

−126.770 

−114.133 

−104.760 

−97.543 

−91.821 

600 

700 

800 

900 

1000 

747.877 

819.716 

877.342 

924.285 

963.040 

1037.334 

1158.224 

1271.580 

1377.718 

1477.170 

739.148 

790.471 

843.603 

897.117 

950.203 

178.911 

257.427 

342.382 

432.541 

526.967 

484.702 

480.040 

476.946 

475.219 

474.673 

957.152 

1036.292 

1115.973 

1195.951 

1276.071 

−83.326 

−77.327 

−72.864 

−69.410 

−66.654 

1100 

1200 

1300 

1400 

1500 

995.377 

1022.594 

1045.668 

1065.355 

1082.251 

1570.519 

1658.328 

1741.116 

1819.347 

1893.440 

1002.396 

1053.435 

1103.180 

1151.567 

1198.577 

624.935 

725.872 

829.316 

934.893 

1042.294 

475.082 

476.285 

478.072 

480.293 

482.855 

1356.210 

1436.254 

1516.185 

1595.967 

1675.580 

−64.400 

−62.517 

−60.920 

−59.545 

−58.348 

1600 

1700 

1800 

1900 

2000 

1096.831 

1109.475 

1120.497 

1130.147 

1138.636 

1963.764 

2030.647 

2094.382 

2155.228 

2213.418 

1244.222 

1288.531 

1331.544 

1373.307 

1413.869 

1151.266 

1261.596 

1373.107 

1485.650 

1599.098 

485.607 

488.467 

491.348 

494.215 

497.005 

1755.003 

1834.223 

1913.349 

1992.253 

2071.038 

−57.294 

−56.358 

−55.523 

−54.770 

−54.089 

2100 

2200 

2300 

2400 

2500 

1146.133 

1152.783 

1158.703 

1163.993 

1168.737 

2269.157 

2322.632 

2374.008 

2423.436 

2471.050 

1453.279 

1491.588 

1528.844 

1565.096 

1600.387 

1713.344 

1828.296 

1943.876 

2060.016 

2176.657 

499.629 

502.086 

504.371 

506.402 

508.193 

2149.671 

2228.185 

2306.592 

2384.847 

2463.155 

−53.469 

−52.903 

−52.383 

−51.904 

−51.464 

2600 

2700 

2800 

2900 

3000 

1173.005 

1176.857 

1180.343 

1183.509 

1186.391 

2516.973 

2561.316 

2604.180 

2645.656 

2685.828 

1634.763 

1668.263 

1700.928 

1732.793 

1763.895 

2293.748 

2411.244 

2529.107 

2647.302 

2765.799 

509.702 

510.934 

511.860 

512.445 

512.741 

2541.260 

2619.398 

2697.520 

2775.553 

2853.602 

−51.053 

−50.674 

−50.322 

−49.992 

−49.685 

3100 

3200 

3300 

3400 

3500 

1189.020 

1191.427 

1193.633 

1195.661 

1197.530 

2724.773 

2762.561 

2799.258 

2834.922 

2869.609 

1794.266 

1823.938 

1852.940 

1881.299 

1909.044 

2884.572 

3003.596 

3122.850 

3242.316 

3361.977 

512.658 

512.244 

511.478 

510.328 

508.800 

2931.556 

3009.605 

3087.719 

3165.759 

3243.817 

−49.395 

−49.126 

−48.874 

−48.635 

−48.410 

3600 

3700 

3800 

3900 

4000 

1199.254 

1200.848 

1202.326 

1203.697 

1204.972 

2903.368 

2936.249 

2968.293 

2999.542 

3030.033 

1936.197 

1962.783 

1988.824 

2014.341 

2039.354 

3481.817 

3601.824 

3721.983 

3842.285 

3962.719 

506.920 

504.650 

501.960 

498.899 

495.447 

3322.028 

3400.315 

3478.598 

3556.896 

3635.442 

−48.200 

−48.003 

−47.816 

−47.638 

−47.473 

4100 

4200 

4300 

4400 

4500 

1206.159 

1207.266 

1208.301 

1209.268 

1210.175 

3059.802 

3088.881 

3117.301 

3145.090 

3172.276 

2063.881 

2087.941 

2111.550 

2134.725 

2157.481 

4083.277 

4203.949 

4324.727 

4445.606 

4566.579 

491.564 

487.281 

482.582 

477.478 

471.985 

3713.991 

3792.630 

3871.270 

3950.132 

4029.180 

−47.316 

−47.167 

−47.026 

−46.893 

−46.769 

4600 

4700 

4800 

4900 

5000 

1211.025 

1211.824 

1212.575 

1213.282 

1213.948 

3198.884 

3224.937 

3250.458 

3275.468 

3299.986 

2179.832 

2201.792 

2223.374 

2244.591 

2265.455 

4687.640 

4808.782 

4930.003 

5051.296 

5172.658 

466.044 

459.670 

452.920 

445.705 

438.136 

4108.365 

4187.550 

4266.999 

4346.434 

4426.239 

−46.651 

−46.538 

−46.433 

−46.333 

−46.240 

1163
 
3.574. Dibenzo[fg,st]hexacene
 

Formula: C32H18 

Mass: 402.485 g/mol 

CAS Number: 313-97-3 

Point Group: C2h 

Length: 19.12 Å 

Width: 10.22 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.870 

Cartesian coordinates:

C -7.2365 1.3770 0.0000 C 6.2804 0.8368 0.0000 H -6.3832 -1.9326 0.0000

C -7.3876 -0.0206 0.0000 C -2.5284 -0.5325 0.0000 H -5.8564 3.0258 0.0000

C -6.2804 -0.8366 0.0000 C -3.8040 -1.1252 0.0000 H -3.4356 2.7859 0.0000

C -5.9804 1.9369 0.0000 C -3.9116 -2.5316 0.0000 H 1.0065 -2.5852 0.0000

C -4.8315 1.1133 0.0000 C -2.7819 -3.3180 0.0000 H 3.4358 -2.7860 0.0000

C -4.9805 -0.2853 0.0000 C -1.5118 -2.7288 0.0000 H 5.8568 -3.0256 0.0000

C -3.5230 1.6923 0.0000 C -1.3681 -1.3485 0.0000 H 8.1268 -2.0141 0.0000

C -2.4080 0.9026 0.0000 C -1.0836 1.4850 0.0000 H 8.3930 0.4545 0.0000

C -0.0403 -0.7296 0.0000 C 0.0403 0.7293 0.0000 H 6.3830 1.9329 0.0000

C 1.0837 -1.4852 0.0000 C 1.3681 1.3483 0.0000 H -4.9166 -2.9807 0.0000

C 2.4080 -0.9027 0.0000 C 2.5284 0.5324 0.0000 H -2.8688 -4.4095 0.0000

C 3.5231 -1.6923 0.0000 C 3.8039 1.1252 0.0000 H -0.6125 -3.3639 0.0000

C 4.9805 0.2854 0.0000 C 3.9115 2.5316 0.0000 H -1.0062 2.5850 0.0000

C 4.8316 -1.1132 0.0000 C 2.7816 3.3179 0.0000 H 4.9164 2.9809 0.0000

C 5.9806 -1.9367 0.0000 C 1.5117 2.7286 0.0000 H 2.8686 4.4094 0.0000

C 7.2366 -1.3766 0.0000 H -8.1266 2.0145 0.0000 H 0.6125 3.3637 0.0000

C 7.3876 0.0210 0.0000 H -8.3931 -0.4540 0.0000

1164
 
Table 3.574: Table of thermodynamic data as a function of temperature for Dibenzo[fg,st]hexacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.641 553.250 553.250 ∞

100 131.417 382.062 897.934 −51.587 582.586 638.081 −333.292 

200 258.076 509.927 672.014 −32.418 567.078 699.759 −182.755 

250 331.504 575.344 646.108 −17.691 559.768 733.775 −153.311 

298.15 403.169 639.874 639.874 0.000 553.250 767.896 −134.529 

300 405.891 642.376 639.882 0.748 553.009 769.226 −133.931 

350 477.527 710.378 645.088 22.851 546.999 805.751 −120.249 

400 544.058 778.551 657.513 48.415 541.786 843.070 −110.091 

450 604.404 846.179 674.726 77.154 537.279 881.006 −102.262 

500 658.398 912.708 695.209 108.750 533.381 919.436 −96.051 

600 749.012 1041.085 742.252 179.300 527.074 997.273 −86.819 

700 820.692 1162.139 793.680 257.921 522.518 1076.030 −80.293 

800 878.161 1275.615 846.908 342.966 519.513 1155.313 −75.433 

900 924.963 1381.840 900.508 433.199 517.861 1234.882 −71.669 

1000 963.598 1481.357 953.670 527.687 517.377 1314.587 −68.666 

1100 995.836 1574.755 1005.932 625.706 517.837 1394.304 −66.209 

1200 1022.974 1662.601 1057.030 726.685 519.081 1473.923 −64.157 

1300 1045.984 1745.416 1106.829 830.163 520.903 1553.426 −62.416 

1400 1065.620 1823.669 1155.263 935.769 523.153 1632.776 −60.918 

1500 1082.474 1897.778 1202.315 1043.195 525.738 1711.956 −59.614 

1600 1097.019 1968.115 1247.999 1152.187 528.512 1790.945 −58.467 

1700 1109.637 2035.009 1292.342 1262.534 531.389 1869.729 −57.449 

1800 1120.636 2098.753 1335.386 1374.060 534.285 1948.418 −56.540 

1900 1130.268 2159.606 1377.177 1486.616 537.165 2026.884 −55.722 

2000 1138.741 2217.801 1417.764 1600.075 539.966 2105.232 −54.982 

2100 1146.226 2273.545 1457.197 1714.331 542.600 2183.426 −54.309 

2200 1152.865 2327.024 1495.528 1829.292 545.066 2261.501 −53.694 

2300 1158.776 2378.404 1532.804 1944.880 547.359 2339.468 −53.130 

2400 1164.058 2427.835 1569.074 2061.027 549.396 2417.283 −52.610 

2500 1168.795 2475.452 1604.382 2177.674 551.193 2495.152 −52.132 

2600 1173.058 2521.377 1638.773 2294.770 552.708 2572.816 −51.687 

2700 1176.904 2565.722 1672.288 2412.271 553.945 2650.514 −51.276 

2800 1180.387 2608.587 1704.966 2530.139 554.875 2728.195 −50.894 

2900 1183.549 2650.065 1736.845 2648.338 555.465 2805.787 −50.537 

3000 1186.427 2690.238 1767.958 2766.839 555.765 2883.396 −50.203 

3100 1189.054 2729.184 1798.341 2885.615 555.685 2960.909 −49.890 

3200 1191.458 2766.974 1828.023 3004.642 555.274 3038.517 −49.598 

3300 1193.662 2803.671 1857.035 3123.900 554.512 3116.189 −49.324 

3400 1195.688 2839.336 1885.404 3243.369 553.365 3193.788 −49.066 

3500 1197.554 2874.023 1913.157 3363.032 551.839 3271.405 −48.822 

3600 1199.277 2907.784 1940.319 3482.875 549.961 3349.173 −48.594 

3700 1200.870 2940.665 1966.913 3602.883 547.693 3427.019 −48.380 

3800 1202.346 2972.710 1992.961 3723.045 545.006 3504.861 −48.177 

3900 1203.716 3003.959 2018.485 3843.349 541.947 3582.717 −47.984 

4000 1204.990 3034.451 2043.505 3963.785 538.497 3660.821 −47.804 

4100 1206.176 3064.220 2068.039 4084.344 534.615 3738.929 −47.634 

4200 1207.282 3093.299 2092.105 4205.017 530.333 3817.126 −47.472 

4300 1208.316 3121.720 2115.720 4325.798 525.636 3895.324 −47.318 

4400 1209.283 3149.509 2138.901 4446.678 520.533 3973.744 −47.173 

4500 1210.188 3176.696 2161.662 4567.652 515.042 4052.350 −47.037 

4600 1211.038 3203.304 2184.018 4688.714 509.102 4131.093 −46.909 

4700 1211.836 3229.357 2205.983 4809.858 502.730 4209.836 −46.786 

4800 1212.586 3254.878 2227.570 4931.080 495.980 4288.843 −46.671 

4900 1213.293 3279.888 2248.792 5052.374 488.767 4367.836 −46.561 

5000 1213.959 3304.407 2269.659 5173.737 481.199 4447.199 −46.459 

1165
 
3.575. Naphtho[2,1,8-yza]hexacene
 

Formula: C32H18 

Mass: 402.485 g/mol 

CAS Number: 196-46-3 

Point Group: Cs 

Length: 20.75 Å 

Width: 9.641 Å 

Breadth: 3.885 Å 

L/B Ratio: 2.152 

Cartesian coordinates:

C 8.4454 -1.1843 0.0000 C -1.0572 1.3568 0.0000 H 7.6488 2.1496 0.0000

C 8.6102 0.2397 0.0000 C -2.2208 2.2035 0.0000 H 7.0731 -2.8241 0.0000

C 7.5329 1.0598 0.0000 C -3.4766 1.6770 0.0000 H 5.2097 2.4323 0.0000

C 7.2092 -1.7366 0.0000 C -4.6534 2.5272 0.0000 H 4.6340 -2.5422 0.0000

C 6.0307 -0.9058 0.0000 C -5.8962 2.0119 0.0000 H 2.7755 2.7127 0.0000

C 6.1957 0.5202 0.0000 C -6.1183 0.5792 0.0000 H 2.1998 -2.2591 0.0000

C 5.0894 1.3418 0.0000 C -7.3952 0.0454 0.0000 H 0.3400 2.9922 0.0000

C 4.7659 -1.4530 0.0000 C -7.5818 -1.3464 0.0000 H -0.2443 -1.9794 0.0000

C 3.6146 -0.6223 0.0000 C -6.5026 -2.2001 0.0000 H -2.0690 3.2903 0.0000

C 3.7787 0.7959 0.0000 C -4.9915 -0.2887 0.0000 H -4.4922 3.6117 0.0000

C 2.6489 1.6229 0.0000 C -5.1870 -1.6844 0.0000 H -6.7790 2.6617 0.0000

C 2.3256 -1.1693 0.0000 C -4.0479 -2.5437 0.0000 H -8.2683 0.7076 0.0000

C 1.1997 -0.3429 0.0000 C -2.7886 -2.0239 0.0000 H -8.6006 -1.7481 0.0000

C 1.3636 1.0756 0.0000 C -2.5706 -0.6146 0.0000 H -6.6502 -3.2860 0.0000

C 0.2076 1.9029 0.0000 C -3.6650 0.2432 0.0000 H -4.2078 -3.6279 0.0000

C -0.1144 -0.8849 0.0000 H 9.3429 -1.8113 0.0000 H -1.9037 -2.6791 0.0000

C -1.2244 -0.0716 0.0000 H 9.6272 0.6451 0.0000

1166
 
Table 3.575: Table of thermodynamic data as a function of temperature for Naphtho[2,1,8­

yza]hexacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.546 563.005 563.005 ∞

100 128.714 386.916 903.063 −51.615 592.315 647.324 −338.120 

200 258.434 513.715 676.617 −32.580 576.671 708.594 −185.062 

250 333.274 579.374 650.568 −17.799 569.417 742.415 −155.116 

298.15 405.780 644.295 644.295 0.000 563.005 776.333 −136.008 

300 408.526 646.813 644.302 0.753 562.770 777.655 −135.399 

350 480.589 715.258 649.543 23.000 556.903 813.947 −121.473 

400 547.262 783.851 662.047 48.722 551.848 851.012 −111.128 

450 607.586 851.856 679.367 77.620 547.501 888.673 −103.152 

500 661.472 918.716 699.971 109.373 543.760 926.811 −96.821 

600 751.785 1047.627 747.268 180.215 537.746 1004.019 −87.406 

700 823.167 1169.086 798.944 259.099 533.452 1082.101 −80.746 

800 880.378 1282.875 852.402 344.378 530.681 1160.673 −75.783 

900 926.962 1389.348 906.213 434.822 529.239 1239.504 −71.937 

1000 965.409 1489.066 959.566 529.500 528.945 1318.447 −68.867 

1100 997.485 1582.629 1012.000 627.692 529.578 1397.385 −66.355 

1200 1024.478 1670.611 1063.255 728.828 530.980 1476.209 −64.256 

1300 1047.359 1753.542 1113.195 832.450 532.946 1554.905 −62.476 

1400 1066.879 1831.892 1161.758 938.188 535.327 1633.437 −60.943 

1500 1083.630 1906.085 1208.929 1045.734 538.033 1711.791 −59.609 

1600 1098.082 1976.494 1254.720 1154.837 540.917 1789.945 −58.435 

1700 1110.615 2043.449 1299.163 1265.286 543.897 1867.889 −57.392 

1800 1121.538 2107.246 1342.299 1376.906 546.887 1945.731 −56.462 

1900 1131.102 2168.147 1384.174 1489.549 549.853 2023.345 −55.624 

2000 1139.514 2226.383 1424.839 1603.088 552.735 2100.837 −54.867 

2100 1146.943 2282.164 1464.345 1717.419 555.443 2178.171 −54.178 

2200 1153.531 2335.675 1502.743 1832.449 557.978 2255.383 −53.548 

2300 1159.397 2387.083 1540.083 1948.101 560.336 2332.483 −52.971 

2400 1164.638 2436.539 1576.411 2064.308 562.433 2409.429 −52.439 

2500 1169.337 2484.179 1611.775 2181.011 564.286 2486.426 −51.950 

2600 1173.565 2530.125 1646.218 2298.159 565.853 2563.217 −51.495 

2700 1177.380 2574.489 1679.781 2415.710 567.139 2640.038 −51.074 

2800 1180.834 2617.371 1712.505 2533.623 568.116 2716.843 −50.682 

2900 1183.970 2658.863 1744.427 2651.866 568.748 2793.555 −50.316 

3000 1186.824 2699.050 1775.581 2770.408 569.089 2870.283 −49.975 

3100 1189.428 2738.009 1806.002 2889.222 569.048 2946.914 −49.654 

3200 1191.811 2775.810 1835.721 3008.286 568.674 3023.639 −49.355 

3300 1193.997 2812.518 1864.767 3127.578 567.946 3100.428 −49.075 

3400 1196.005 2848.193 1893.169 3247.080 566.831 3177.141 −48.810 

3500 1197.855 2882.889 1920.954 3366.774 565.336 3253.872 −48.560 

3600 1199.563 2916.658 1948.145 3486.646 563.487 3330.753 −48.327 

3700 1201.142 2949.547 1974.768 3606.682 561.248 3407.711 −48.107 

3800 1202.605 2981.599 2000.843 3726.871 558.587 3484.664 −47.899 

3900 1203.963 3012.855 2026.393 3847.200 555.553 3561.632 −47.702 

4000 1205.225 3043.352 2051.437 3967.660 552.127 3638.846 −47.517 

4100 1206.401 3073.127 2075.995 4088.242 548.268 3716.063 −47.342 

4200 1207.497 3102.212 2100.084 4208.937 544.009 3793.369 −47.176 

4300 1208.522 3130.637 2123.721 4329.739 539.332 3870.676 −47.018 

4400 1209.480 3158.431 2146.922 4450.640 534.250 3948.204 −46.870 

4500 1210.377 3185.622 2169.704 4571.633 528.778 4025.917 −46.731 

4600 1211.219 3212.234 2192.079 4692.713 522.857 4103.767 −46.599 

4700 1212.010 3238.291 2214.063 4813.875 516.502 4181.617 −46.473 

4800 1212.754 3263.816 2235.668 4935.114 509.770 4259.730 −46.354 

4900 1213.454 3288.830 2256.906 5056.424 502.573 4337.829 −46.241 

5000 1214.114 3313.351 2277.791 5177.803 495.020 4416.299 −46.136 

1167
 
3.576. Benzo[tuv]naphtho[2,1-b]picene
 

Formula: C32H18 

Mass: 402.485 g/mol 

CAS Number: 119123-35-2 

Point Group: C2h 

Length: 20.16 Å 

Width: 9.195 Å 

Breadth: 3.885 Å 

L/B Ratio: 2.192 

Cartesian coordinates:

C 2.7187 1.4187 0.0000 C 2.9187 -1.0089 0.0000 H 1.4826 -3.2968 0.0000

C 1.5051 -1.1180 0.0000 C 3.7539 -2.1788 0.0000 H -3.2089 -2.4056 0.0000

C -0.5023 -2.5001 0.0000 C 5.1035 -2.0821 0.0000 H 0.9946 3.4795 0.0000

C 0.8456 -2.3990 0.0000 C -4.9670 -0.3709 0.0000 H -1.4826 3.2969 0.0000

C -1.3349 -1.3243 0.0000 C -5.7473 0.7981 0.0000 H -3.2554 3.1603 0.0000

C -2.7187 -1.4186 0.0000 C -7.1549 0.7006 0.0000 H -5.7338 2.9789 0.0000

C 0.7162 0.0460 0.0000 C -7.7657 -0.5332 0.0000 H 3.2552 -3.1602 0.0000

C 1.3349 1.3244 0.0000 C -6.9899 -1.7036 0.0000 H 5.7337 -2.9790 0.0000

C 0.5023 2.5002 0.0000 C -5.6157 -1.6242 0.0000 H -7.7544 1.6180 0.0000

C -0.8456 2.3991 0.0000 C 4.9670 0.3709 0.0000 H -8.8578 -0.6099 0.0000

C -1.5051 1.1181 0.0000 C 5.7473 -0.7982 0.0000 H -7.4858 -2.6797 0.0000

C -0.7162 -0.0459 0.0000 C 7.1549 -0.7007 0.0000 H -4.9980 -2.5353 0.0000

C -3.5215 -0.2660 0.0000 C 7.7657 0.5331 0.0000 H 7.7544 -1.6182 0.0000

C -2.9187 1.0090 0.0000 C 6.9899 1.7035 0.0000 H 8.8579 0.6098 0.0000

C -3.7540 2.1789 0.0000 C 5.6158 1.6242 0.0000 H 7.4860 2.6796 0.0000

C -5.1036 2.0821 0.0000 H 3.2089 2.4057 0.0000 H 4.9981 2.5353 0.0000

C 3.5215 0.2661 0.0000 H -0.9945 -3.4794 0.0000

1168
 
Table 3.576: Table of thermodynamic data as a function of temperature for Benzo[tuv]naphtho[2,1­

b]picene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.095 509.663 509.663 ∞

100 129.239 375.180 887.322 −51.214 539.373 595.556 −311.080 

200 256.248 501.575 662.846 −32.254 523.655 658.007 −171.850 

250 329.864 566.607 637.063 −17.614 516.259 692.450 −144.676 

298.15 401.587 630.855 630.855 0.000 509.663 726.998 −127.364 

300 404.310 633.347 630.862 0.745 509.420 728.345 −126.814 

350 475.957 701.106 636.050 22.770 503.331 765.328 −114.217 

400 542.500 769.070 648.432 48.255 498.040 803.116 −104.874 

450 602.878 836.516 665.591 76.916 493.456 841.531 −97.680 

500 656.922 902.887 686.012 108.437 489.483 880.448 −91.978 

600 747.672 1031.007 732.929 178.846 483.035 959.280 −83.511 

700 819.501 1151.865 784.235 257.342 478.352 1039.055 −77.534 

800 877.109 1265.191 837.349 342.274 475.235 1119.374 −73.086 

900 924.033 1371.300 890.846 432.408 473.484 1199.992 −69.644 

1000 962.773 1470.725 943.916 526.809 472.912 1280.755 −66.898 

1100 995.103 1564.048 996.094 624.750 473.294 1361.539 −64.653 

1200 1022.318 1651.834 1047.118 725.659 474.469 1442.231 −62.777 

1300 1045.396 1734.599 1096.848 829.076 476.229 1522.814 −61.186 

1400 1065.090 1812.811 1145.221 934.626 478.423 1603.248 −59.817 

1500 1081.996 1886.885 1192.218 1042.001 480.958 1683.515 −58.624 

1600 1096.585 1957.193 1237.851 1150.948 483.686 1763.595 −57.574 

1700 1109.242 2024.062 1282.148 1261.254 486.522 1843.473 −56.642 

1800 1120.275 2087.784 1325.149 1372.742 489.380 1923.258 −55.810 

1900 1129.937 2148.618 1366.901 1485.263 492.226 2002.822 −55.060 

2000 1138.437 2206.797 1407.452 1598.691 494.995 2082.269 −54.382 

2100 1145.946 2262.527 1446.852 1712.918 497.600 2161.564 −53.765 

2200 1152.606 2315.993 1485.152 1827.852 500.039 2240.742 −53.201 

2300 1158.536 2367.362 1522.399 1943.415 502.307 2319.813 −52.684 

2400 1163.836 2416.783 1558.642 2059.538 504.321 2398.733 −52.206 

2500 1168.588 2464.391 1593.926 2176.163 506.097 2477.706 −51.768 

2600 1172.864 2510.309 1628.293 2293.240 507.591 2556.478 −51.359 

2700 1176.724 2554.647 1661.786 2410.722 508.810 2635.282 −50.982 

2800 1180.218 2597.505 1694.444 2528.572 509.723 2714.072 −50.631 

2900 1183.390 2638.977 1726.303 2646.755 510.296 2792.772 −50.302 

3000 1186.278 2679.145 1757.398 2765.241 510.580 2871.489 −49.996 

3100 1188.913 2718.087 1787.763 2884.002 510.486 2950.112 −49.708 

3200 1191.325 2755.872 1817.429 3003.016 510.061 3028.830 −49.440 

3300 1193.537 2792.565 1846.426 3122.261 509.286 3107.613 −49.188 

3400 1195.569 2828.226 1874.780 3241.717 508.127 3186.322 −48.951 

3500 1197.442 2862.910 1902.519 3361.369 506.590 3265.050 −48.727 

3600 1199.170 2896.668 1929.668 3481.201 504.700 3343.931 −48.518 

3700 1200.769 2929.546 1956.249 3601.199 502.422 3422.888 −48.322 

3800 1202.250 2961.588 1982.286 3721.351 499.725 3501.842 −48.135 

3900 1203.624 2992.835 2007.798 3841.645 496.657 3580.810 −47.959 

4000 1204.902 3023.325 2032.807 3962.072 493.198 3660.027 −47.794 

4100 1206.092 3053.092 2057.330 4082.623 489.307 3739.247 −47.638 

4200 1207.203 3082.169 2081.386 4203.288 485.018 3818.557 −47.490 

4300 1208.240 3110.588 2104.992 4324.061 480.312 3897.868 −47.349 

4400 1209.210 3138.376 2128.163 4444.934 475.202 3977.402 −47.217 

4500 1210.119 3165.560 2150.916 4565.901 469.704 4057.121 −47.093 

4600 1210.971 3192.167 2173.263 4686.956 463.757 4136.978 −46.976 

4700 1211.772 3218.219 2195.220 4808.093 457.379 4216.834 −46.864 

4800 1212.525 3243.739 2216.799 4929.309 450.623 4296.955 −46.759 

4900 1213.234 3268.748 2238.013 5050.597 443.403 4377.062 −46.659 

5000 1213.902 3293.265 2258.874 5171.954 435.829 4457.540 −46.567 

1169
 
3.577. Benzo[p]naphtho[8,1,2-abc]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 75450-00-9 

Point Group: C1 

Length: 13.71 Å 

Width: 12.95 Å 

Breadth: 4.985 Å 

L/B Ratio: 1.059 

Cartesian coordinates:

C -0.1920 -1.0606 -0.0522 C -2.6127 -0.5761 0.0036 H -0.9968 -4.8801 -0.4278

C -0.7680 -3.8131 -0.3156 C 0.6231 3.1274 -0.0280 H -5.2499 -2.7538 -0.1692

C -1.8220 -2.8849 -0.2317 C 1.6836 2.2071 -0.1656 H -3.3917 -4.3865 -0.3792

C -1.5347 -1.5110 -0.0986 C 2.9432 2.7214 -0.5584 H -1.5872 4.6324 0.3898

C -4.2055 -2.4219 -0.1517 C 3.1651 4.0707 -0.6952 H -3.9322 3.8171 0.4962

C -3.1878 -3.3156 -0.2652 C 2.1290 4.9846 -0.4468 H -5.5431 1.9746 0.3651

C 0.1174 0.3464 0.0195 C 0.8780 4.5150 -0.1319 H -6.0300 -0.4491 0.1213

C 1.4383 0.7905 0.0205 C 2.4981 -0.1901 0.2025 H 3.7676 2.0269 -0.7708

C -0.9749 1.2808 0.0884 C 4.5320 -2.1470 0.4396 H 4.1494 4.4396 -1.0020

C -0.7257 2.6534 0.1478 C 4.8034 -0.8081 0.6937 H 2.3193 6.0597 -0.5242

C -1.8129 3.5577 0.3154 C 3.8066 0.1485 0.5801 H 0.0451 5.2159 0.0313

C -3.1013 3.1138 0.3698 C 3.2285 -2.5383 0.1376 H 5.3311 -2.8945 0.4966

C -2.3260 0.8161 0.1198 C 2.1996 -1.5682 0.0623 H 5.8148 -0.5046 0.9848

C -3.3874 1.7259 0.2513 C 0.8448 -2.0026 -0.0978 H 4.0619 1.1952 0.7953

C -4.7290 1.2487 0.2572 C 0.5482 -3.3878 -0.2374 H 1.3960 -5.3914 -0.4278

C -4.9968 -0.0833 0.1251 C 1.6377 -4.3348 -0.2647 H 3.7389 -4.6488 -0.0791

C -3.9379 -1.0243 -0.0076 C 2.9110 -3.9302 -0.0775

1170
 
Table 3.577: Table of thermodynamic data as a function of temperature for Benzo[p]naphtho[8,1,2­

abc]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.442 507.407 507.407 ∞

100 118.433 359.334 864.274 −50.494 534.351 582.236 −304.122 

200 253.189 480.730 641.778 −32.210 519.999 635.870 −166.069 

250 329.546 545.387 615.990 −17.651 513.326 665.608 −139.068 

298.15 403.364 609.764 609.764 0.000 507.407 695.490 −121.845 

300 406.160 612.268 609.772 0.749 507.187 696.655 −121.296 

350 479.606 680.451 614.989 22.912 501.744 728.676 −108.747 

400 547.681 749.005 627.457 48.619 497.028 761.414 −99.428 

450 609.359 817.138 644.754 77.573 492.941 794.713 −92.246 

500 664.485 884.250 665.359 109.446 489.386 828.463 −86.547 

600 756.780 1013.897 712.739 180.695 483.551 896.856 −78.077 

700 829.434 1136.230 764.591 260.147 479.218 966.110 −72.091 

800 887.309 1250.905 818.292 346.090 476.223 1035.874 −67.634 

900 934.114 1358.211 872.387 437.241 474.392 1105.932 −64.185 

1000 972.490 1458.681 926.048 532.633 473.570 1176.155 −61.435 

1100 1004.316 1552.908 978.797 631.522 473.550 1246.433 −59.187 

1200 1030.961 1641.470 1030.367 733.324 474.195 1316.659 −57.311 

1300 1053.449 1724.904 1080.615 837.576 475.312 1386.825 −55.722 

1400 1072.563 1803.691 1129.476 943.902 476.766 1456.896 −54.356 

1500 1088.914 1878.263 1176.932 1051.996 478.481 1526.857 −53.169 

1600 1102.985 1949.000 1222.995 1161.608 480.315 1596.687 −52.125 

1700 1115.161 2016.242 1267.695 1272.530 482.197 1666.373 −51.200 

1800 1125.753 2080.290 1311.074 1384.588 484.045 1736.025 −50.377 

1900 1135.012 2141.409 1353.180 1497.636 485.831 1805.511 −49.636 

2000 1143.144 2199.839 1394.063 1611.553 487.501 1874.939 −48.967 

2100 1150.318 2255.790 1433.775 1726.233 488.968 1944.271 −48.360 

2200 1156.674 2309.453 1472.367 1841.589 490.234 2013.538 −47.806 

2300 1162.327 2360.996 1509.890 1957.545 491.299 2082.756 −47.300 

2400 1167.374 2410.573 1546.392 2074.034 492.081 2151.870 −46.833 

2500 1171.896 2458.321 1581.920 2191.002 492.599 2221.096 −46.406 

2600 1175.962 2504.364 1616.519 2308.398 492.811 2290.165 −46.009 

2700 1179.630 2548.815 1650.230 2426.181 492.726 2359.324 −45.643 

2800 1182.948 2591.777 1683.093 2544.313 492.313 2428.512 −45.304 

2900 1185.959 2633.341 1715.148 2662.760 491.541 2497.659 −44.987 

3000 1188.699 2673.594 1746.429 2781.495 490.464 2566.872 −44.692 

3100 1191.198 2712.612 1776.970 2900.492 488.989 2636.029 −44.416 

3200 1193.484 2750.468 1806.803 3019.728 487.168 2705.331 −44.159 

3300 1195.580 2787.226 1835.959 3139.183 484.983 2774.747 −43.920 

3400 1197.506 2822.947 1864.465 3258.838 482.397 2844.123 −43.694 

3500 1199.279 2857.685 1892.349 3378.679 479.419 2913.559 −43.482 

3600 1200.915 2891.493 1919.635 3498.689 476.078 2983.200 −43.284 

3700 1202.428 2924.418 1946.348 3618.858 472.334 3052.951 −43.099 

3800 1203.829 2956.504 1972.511 3739.171 468.160 3122.743 −42.924 

3900 1205.130 2987.791 1998.144 3859.620 463.603 3192.578 −42.759 

4000 1206.339 3018.317 2023.269 3980.194 458.645 3262.712 −42.606 

4100 1207.464 3048.119 2047.903 4100.885 453.244 3332.883 −42.461 

4200 1208.514 3077.229 2072.066 4221.684 447.433 3403.180 −42.324 

4300 1209.494 3105.677 2095.774 4342.585 441.198 3473.510 −42.194 

4400 1210.411 3133.493 2119.043 4463.581 434.548 3544.100 −42.073 

4500 1211.270 3160.705 2141.890 4584.666 427.502 3614.913 −41.960 

4600 1212.076 3187.336 2164.329 4705.833 419.996 3685.904 −41.854 

4700 1212.832 3213.411 2186.373 4827.079 412.050 3756.921 −41.753 

4800 1213.544 3238.953 2208.037 4948.398 403.717 3828.243 −41.659 

4900 1214.213 3263.982 2229.332 5069.787 394.909 3899.573 −41.569 

5000 1214.845 3288.519 2250.271 5191.240 385.740 3971.314 −41.487 

1171
 
3.578. Tribenzo[a,ef,no]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 128345-68-6 

Point Group: C2v 

Length: 15.84 Å 

Width: 14.15 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.120 

Cartesian coordinates:

C 4.9513 -0.4624 0.0000 C -4.9633 1.8121 0.0000 H 5.5215 -1.3982 0.0000

C 5.6162 0.7588 0.0000 C -5.6356 0.5972 0.0000 H 6.7113 0.7777 0.0000

C 4.9092 1.9538 0.0000 C -4.9360 -0.6044 0.0000 H 5.4455 2.9095 0.0000

C 3.5085 1.9469 0.0000 C -2.8424 0.6274 0.0000 H 3.3014 4.1173 0.0000

C 2.7543 3.1664 0.0000 C -3.5374 -0.6047 0.0000 H 1.1607 5.3202 0.0000

C 1.3887 3.1468 0.0000 C -2.7863 -1.8263 0.0000 H -1.3129 5.2847 0.0000

C 0.6100 4.3723 0.0000 C -1.4140 0.6370 0.0000 H -3.4182 4.0208 0.0000

C -0.7352 4.3530 0.0000 C -0.6937 -0.5817 0.0000 H 3.4165 -2.6834 0.0000

C -1.4785 3.1056 0.0000 C -1.4210 -1.8298 0.0000 H -5.5268 2.7520 0.0000

C -2.8440 3.0861 0.0000 C 1.4730 -1.7882 0.0000 H -6.7308 0.5847 0.0000

C -0.7291 1.8725 0.0000 C 0.7101 -0.5615 0.0000 H -5.4791 -1.5562 0.0000

C 0.6750 1.8927 0.0000 C 0.7471 -3.0582 0.0000 H -3.3380 -2.7804 0.0000

C 1.3951 0.6774 0.0000 C -0.6590 -3.0784 0.0000 H -2.4253 -4.3210 0.0000

C 2.8375 -1.7455 0.0000 C -1.3244 -4.3119 0.0000 H -1.1527 -6.4587 0.0000

C 3.5533 -0.5029 0.0000 C -0.6175 -5.5036 0.0000 H 1.3377 -6.4229 0.0000

C 2.8232 0.7087 0.0000 C 0.7753 -5.4836 0.0000 H 2.5484 -4.2496 0.0000

C -3.5629 1.8454 0.0000 C 1.4476 -4.2721 0.0000

1172
 
Table 3.578: Table of 

Tribenzo[a,ef,no]coronene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

119.267 

253.578 

329.710 

S ◦

0.0 

355.809 

477.700 

542.419 

− G◦−H◦(298 K) 

T

∞

861.607 

638.835 

613.037 

H◦(T) − H◦(Tr) 

−57.582 

−50.580 

−32.227 

−17.655 

Δf H◦

521.704 

548.562 

534.279 

527.619 

Δf G◦

521.704 

596.799 

650.755 

680.643 

log Kf

∞

−311.730 

−169.956 

−142.210 

298.15 403.369 606.810 606.810 0.000 521.704 710.668 −124.504 

300 

350 

400 

450 

500 

406.159 

479.474 

547.445 

609.049 

664.127 

609.314 

677.487 

746.016 

814.117 

881.193 

606.818 

612.034 

624.500 

641.792 

662.389 

0.749 

22.908 

48.606 

77.546 

109.402 

521.485 

516.038 

511.312 

507.212 

503.640 

711.838 

744.007 

776.894 

810.343 

844.245 

−123.939 

−111.035 

−101.450 

−94.060 

−88.196 

600 

700 

800 

900 

1000 

756.392 

829.067 

886.985 

933.839 

972.260 

1010.771 

1133.046 

1247.674 

1354.945 

1455.388 

709.749 

761.577 

815.254 

869.326 

922.964 

180.614 

260.028 

345.936 

437.058 

532.424 

497.767 

493.396 

490.366 

488.505 

487.658 

912.947 

982.517 

1052.601 

1122.984 

1193.535 

−79.477 

−73.315 

−68.726 

−65.175 

−62.343 

1100 

1200 

1300 

1400 

1500 

1004.126 

1030.804 

1053.318 

1072.454 

1088.824 

1549.595 

1638.143 

1721.565 

1800.343 

1874.908 

975.694 

1027.246 

1077.477 

1126.324 

1173.766 

631.292 

733.077 

837.314 

943.628 

1051.713 

487.617 

488.244 

489.348 

490.790 

492.494 

1264.144 

1334.702 

1405.201 

1475.606 

1545.903 

−60.028 

−58.097 

−56.461 

−55.054 

−53.832 

1600 

1700 

1800 

1900 

2000 

1102.909 

1115.097 

1125.698 

1134.965 

1143.104 

1945.640 

2012.878 

2076.922 

2138.039 

2196.466 

1219.817 

1264.506 

1307.876 

1349.972 

1390.847 

1161.317 

1272.231 

1384.283 

1497.326 

1611.239 

494.320 

496.195 

498.037 

499.818 

501.484 

1616.068 

1686.090 

1756.079 

1825.903 

1895.668 

−52.758 

−51.806 

−50.959 

−50.197 

−49.509 

2100 

2200 

2300 

2400 

2500 

1150.283 

1156.643 

1162.300 

1167.350 

1171.875 

2252.416 

2306.077 

2357.619 

2407.195 

2454.941 

1430.551 

1469.137 

1506.653 

1543.150 

1578.672 

1725.915 

1841.268 

1957.220 

2073.708 

2190.673 

502.947 

504.210 

505.272 

506.051 

506.567 

1965.337 

2034.942 

2104.497 

2173.949 

2243.513 

−48.884 

−48.315 

−47.794 

−47.314 

−46.875 

2600 

2700 

2800 

2900 

3000 

1175.943 

1179.613 

1182.933 

1185.945 

1188.686 

2500.984 

2545.434 

2588.395 

2629.959 

2670.211 

1613.266 

1646.972 

1679.831 

1711.882 

1743.159 

2308.067 

2425.848 

2543.978 

2662.425 

2781.158 

506.777 

506.690 

506.276 

505.502 

504.424 

2312.919 

2382.417 

2451.943 

2521.428 

2590.980 

−46.466 

−46.090 

−45.741 

−45.415 

−45.112 

3100 

3200 

3300 

3400 

3500 

1191.187 

1193.474 

1195.571 

1197.497 

1199.271 

2709.230 

2747.085 

2783.843 

2819.563 

2854.301 

1773.696 

1803.526 

1832.678 

1861.182 

1889.062 

2900.154 

3019.389 

3138.842 

3258.497 

3378.337 

502.948 

501.126 

498.940 

496.353 

493.374 

2660.474 

2730.115 

2799.869 

2869.583 

2939.358 

−44.828 

−44.564 

−44.317 

−44.085 

−43.867 

3600 

3700 

3800 

3900 

4000 

1200.908 

1202.421 

1203.823 

1205.124 

1206.333 

2888.109 

2921.034 

2953.119 

2984.406 

3014.933 

1916.346 

1943.057 

1969.217 

1994.848 

2019.970 

3498.347 

3618.514 

3738.827 

3859.275 

3979.849 

490.032 

486.288 

482.113 

477.555 

472.597 

3009.337 

3079.426 

3149.557 

3219.731 

3290.203 

−43.663 

−43.473 

−43.293 

−43.123 

−42.965 

4100 

4200 

4300 

4400 

4500 

1207.459 

1208.509 

1209.490 

1210.407 

1211.266 

3044.734 

3073.844 

3102.292 

3130.108 

3157.319 

2044.603 

2068.763 

2092.469 

2115.737 

2138.582 

4100.539 

4221.338 

4342.239 

4463.234 

4584.318 

467.195 

461.384 

455.148 

448.498 

441.452 

3360.712 

3431.348 

3502.017 

3572.946 

3644.096 

−42.815 

−42.674 

−42.540 

−42.415 

−42.299 

4600 

4700 

4800 

4900 

5000 

1212.072 

1212.829 

1213.540 

1214.210 

1214.842 

3183.950 

3210.026 

3235.567 

3260.597 

3285.134 

2161.019 

2183.062 

2204.724 

2226.018 

2246.955 

4705.486 

4826.731 

4948.050 

5069.438 

5190.891 

433.945 

425.999 

417.666 

408.857 

399.688 

3715.427 

3786.782 

3858.442 

3930.111 

4002.191 

−42.189 

−42.084 

−41.988 

−41.895 

−41.810 

1173
 
3.579. Benzo[bc]naphtho[3,2,1-ef]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 128345-69-7 

Point Group: Cs 

Length: 15.90 Å 

Width: 12.89 Å 

Breadth: 3.893 Å 

L/B Ratio: 1.234 

Cartesian coordinates:

C 1.0380 2.4191 0.0000 C 3.2821 1.4034 0.0000 H 2.6289 3.8583 0.0000

C 1.5388 3.7035 0.0000 C 2.1841 -1.2043 0.0000 H 1.1100 5.8248 0.0000

C 0.6751 4.8197 0.0000 C 1.3464 -0.0668 0.0000 H -1.3568 5.5132 0.0000

C -0.6821 4.6496 0.0000 C -0.0549 -0.2347 0.0000 H -3.2994 4.0284 0.0000

C -0.9284 0.9150 0.0000 C 1.6164 -2.4878 0.0000 H -5.9016 -2.1819 0.0000

C -0.3772 2.2213 0.0000 C 0.2377 -2.6631 0.0000 H -4.4094 -4.1633 0.0000

C -1.2412 3.3411 0.0000 C -0.6098 -1.5261 0.0000 H -5.2579 2.5434 0.0000

C -2.6409 3.1509 0.0000 C -2.0323 -1.7061 0.0000 H -6.2146 0.2558 0.0000

C -4.8133 -2.0513 0.0000 C -2.5844 -2.9991 0.0000 H 3.7219 2.4143 0.0000

C -3.9835 -3.1534 0.0000 C -1.7014 -4.1360 0.0000 H 2.2870 -3.3624 0.0000

C -2.3166 0.7431 0.0000 C -0.3575 -3.9759 0.0000 H -2.1502 -5.1360 0.0000

C -3.1801 1.8772 0.0000 C 4.1568 0.2708 0.0000 H 0.3133 -4.8428 0.0000

C -4.6080 1.6606 0.0000 C 3.6209 -1.0289 0.0000 H 4.0713 -3.1455 0.0000

C -5.1299 0.4137 0.0000 C 4.5009 -2.1320 0.0000 H 6.5410 -2.8024 0.0000

C -4.2788 -0.7495 0.0000 C 5.8640 -1.9420 0.0000 H 7.4830 -0.5049 0.0000

C -2.8850 -0.5749 0.0000 C 6.3967 -0.6422 0.0000 H 5.9676 1.4654 0.0000

C 1.9244 1.2557 0.0000 C 5.5580 0.4488 0.0000

1174
 
Table 3.579: Table of thermodynamic data as a function of temperature for Benzo[bc]naphtho[3,2,1­

ef]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.895 504.021 504.021 ∞

100 120.666 369.143 875.670 −50.653 530.806 577.710 −301.758 

200 253.872 491.593 652.720 −32.225 516.597 630.295 −164.613 

250 329.673 556.340 626.928 −17.647 509.944 659.488 −137.790 

298.15 403.100 620.704 620.704 0.000 504.021 688.843 −120.680 

300 405.883 623.206 620.712 0.748 503.801 689.987 −120.135 

350 479.049 691.324 625.924 22.890 498.336 721.463 −107.670 

400 546.944 759.791 638.379 48.565 493.587 753.659 −98.416 

450 608.519 827.831 655.656 77.478 489.461 786.421 −91.284 

500 663.599 894.851 676.235 109.308 485.863 819.639 −85.625 

600 755.913 1024.337 723.556 180.469 479.939 886.980 −77.217 

700 828.656 1146.542 775.344 259.839 475.523 955.197 −71.276 

800 886.641 1261.120 828.984 345.709 472.456 1023.934 −66.855 

900 933.552 1368.354 883.022 436.799 470.563 1092.975 −63.433 

1000 972.021 1468.769 936.630 532.139 469.690 1162.186 −60.705 

1100 1003.925 1562.955 989.333 630.985 469.627 1231.457 −58.476 

1200 1030.634 1651.487 1040.861 732.751 470.236 1300.680 −56.616 

1300 1053.174 1734.897 1091.071 836.973 471.323 1369.846 −55.040 

1400 1072.331 1813.665 1139.898 943.273 472.752 1438.918 −53.686 

1500 1088.717 1888.221 1187.324 1051.347 474.445 1507.883 −52.508 

1600 1102.816 1958.947 1233.359 1160.941 476.261 1576.717 −51.473 

1700 1115.016 2026.180 1278.034 1271.847 478.127 1645.409 −50.556 

1800 1125.626 2090.219 1321.391 1383.891 479.962 1714.068 −49.740 

1900 1134.901 2151.333 1363.476 1496.928 481.736 1782.562 −49.005 

2000 1143.047 2209.757 1404.340 1610.834 483.396 1850.998 −48.342 

2100 1150.232 2265.704 1444.035 1725.505 484.853 1919.338 −47.740 

2200 1156.597 2319.363 1482.612 1840.853 486.111 1987.614 −47.191 

2300 1162.258 2370.903 1520.120 1956.801 487.169 2055.841 −46.689 

2400 1167.312 2420.477 1556.609 2073.284 487.945 2123.965 −46.226 

2500 1171.840 2468.222 1592.124 2190.246 488.456 2192.200 −45.803 

2600 1175.911 2514.263 1626.711 2307.637 488.663 2260.279 −45.409 

2700 1179.583 2558.713 1660.411 2425.415 488.573 2328.448 −45.046 

2800 1182.906 2601.672 1693.265 2543.542 488.156 2396.646 −44.709 

2900 1185.920 2643.236 1725.310 2661.986 487.380 2464.804 −44.395 

3000 1188.663 2683.487 1756.581 2780.717 486.299 2533.028 −44.103 

3100 1191.165 2722.505 1787.114 2899.710 484.821 2601.195 −43.829 

3200 1193.454 2760.359 1816.940 3018.943 482.997 2669.509 −43.574 

3300 1195.551 2797.116 1846.088 3138.394 480.809 2737.935 −43.337 

3400 1197.479 2832.836 1874.587 3258.047 478.220 2806.322 −43.113 

3500 1199.254 2867.574 1902.464 3377.885 475.240 2874.770 −42.903 

3600 1200.892 2901.381 1929.744 3497.894 471.896 2943.421 −42.707 

3700 1202.406 2934.305 1956.452 3618.060 468.150 3012.183 −42.524 

3800 1203.809 2966.390 1982.608 3738.371 463.974 3080.987 −42.350 

3900 1205.111 2997.677 2008.236 3858.818 459.415 3149.834 −42.186 

4000 1206.321 3028.203 2033.356 3979.390 454.455 3218.978 −42.035 

4100 1207.447 3058.004 2057.985 4100.079 449.052 3288.161 −41.891 

4200 1208.498 3087.114 2082.143 4220.877 443.240 3357.470 −41.755 

4300 1209.479 3115.562 2105.846 4341.776 437.003 3426.811 −41.627 

4400 1210.397 3143.378 2129.112 4462.771 430.351 3496.413 −41.507 

4500 1211.256 3170.589 2151.954 4583.854 423.304 3566.237 −41.395 

4600 1212.063 3197.220 2174.389 4705.020 415.797 3636.240 −41.290 

4700 1212.820 3223.295 2196.430 4826.265 407.849 3706.269 −41.190 

4800 1213.532 3248.836 2218.090 4947.583 399.515 3776.602 −41.097 

4900 1214.202 3273.865 2239.382 5068.970 390.706 3846.944 −41.008 

5000 1214.834 3298.402 2260.318 5190.422 381.536 3917.697 −40.927 

1175
 
3.580. Tribenzo[a,ef,hi]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 128345-70-0 

Point Group: Cs 

Length: 15.91 Å 

Width: 12.88 Å 

Breadth: 3.893 Å 

L/B Ratio: 1.235 

Cartesian coordinates:

C -5.0930 1.1538 0.0000 C -2.8687 -3.4745 0.0000 H -5.7740 2.0124 0.0000

C -5.5801 -0.1269 0.0000 C -1.9700 -4.5571 0.0000 H -6.6597 -0.3103 0.0000

C -4.7006 -1.2273 0.0000 C -0.6160 -4.3378 0.0000 H -5.1033 -2.2521 0.0000

C -3.6921 1.3875 0.0000 C -1.0051 -1.9249 0.0000 H -3.8743 3.5514 0.0000

C -3.1754 2.7058 0.0000 C -0.1079 -3.0138 0.0000 H 0.4714 5.4995 0.0000

C -1.8138 2.9290 0.0000 C 1.2884 -2.7683 0.0000 H -1.9769 5.1064 0.0000

C 0.0625 4.4825 0.0000 C -0.4893 -0.5970 0.0000 H 4.3426 2.7106 0.0000

C -1.2702 4.2684 0.0000 C 0.8901 -0.3752 0.0000 H 2.7626 4.6275 0.0000

C 0.9960 3.3815 0.0000 C 1.7904 -1.4858 0.0000 H -3.9539 -3.6610 0.0000

C 3.2561 2.5314 0.0000 C 2.7919 1.2104 0.0000 H -2.3667 -5.5777 0.0000

C 2.3770 3.6016 0.0000 C 1.4044 0.9676 0.0000 H 0.0878 -5.1778 0.0000

C 0.5042 2.0590 0.0000 C 3.7171 0.0850 0.0000 H 1.9824 -3.6244 0.0000

C -0.9102 1.8229 0.0000 C 3.2275 -1.2328 0.0000 H 3.7479 -3.3304 0.0000

C -1.4039 0.5156 0.0000 C 4.1388 -2.3012 0.0000 H 6.2013 -2.9150 0.0000

C -2.8067 0.2859 0.0000 C 5.5026 -2.0723 0.0000 H 7.0681 -0.5814 0.0000

C -3.3330 -1.0405 0.0000 C 5.9886 -0.7636 0.0000 H 5.4804 1.3349 0.0000

C -2.4093 -2.1713 0.0000 C 5.1050 0.3000 0.0000

1176
 
Table 3.580: Table of 

Tribenzo[a,ef,hi]coronene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

121.571 

254.318 

329.847 

S ◦

0.0 

370.727 

493.705 

558.520 

− G◦−H◦(298 K) 

T

∞

878.183 

654.929 

629.126 

H◦(T) − H◦(Tr) 

−58.067 

−50.746 

−32.245 

−17.651 

Δf H◦

506.746 

533.438 

519.303 

512.664 

Δf G◦

506.746 

580.184 

632.579 

661.663 

log Kf

∞

−303.051 

−165.209 

−138.244 

298.15 403.126 622.901 622.901 0.000 506.746 690.913 −121.043 

300 

350 

400 

450 

500 

405.905 

479.015 

546.903 

608.491 

663.586 

625.403 

693.519 

761.980 

830.016 

897.035 

622.908 

628.121 

640.575 

657.851 

678.429 

0.748 

22.889 

48.562 

77.474 

109.303 

506.526 

501.061 

496.310 

492.182 

488.582 

692.053 

723.419 

755.505 

788.158 

821.267 

−120.495 

−107.962 

−98.657 

−91.485 

−85.795 

600 

700 

800 

900 

1000 

755.912 

828.642 

886.602 

933.487 

971.933 

1026.519 

1148.724 

1263.298 

1370.526 

1470.934 

725.748 

777.535 

831.173 

885.210 

938.816 

180.463 

259.832 

345.700 

436.785 

532.117 

482.658 

478.242 

475.172 

473.274 

472.393 

888.390 

956.388 

1024.908 

1093.730 

1162.725 

−77.340 

−71.365 

−66.918 

−63.477 

−60.733 

1100 

1200 

1300 

1400 

1500 

1003.820 

1030.518 

1053.051 

1072.205 

1088.591 

1565.110 

1653.632 

1737.032 

1815.792 

1890.339 

991.516 

1043.042 

1093.249 

1142.073 

1189.494 

630.953 

732.709 

836.918 

943.207 

1051.267 

472.321 

472.918 

473.994 

475.410 

477.091 

1231.780 

1300.788 

1369.740 

1438.599 

1507.352 

−58.491 

−56.621 

−55.036 

−53.674 

−52.490 

1600 

1700 

1800 

1900 

2000 

1102.692 

1114.895 

1125.510 

1134.789 

1142.939 

1961.057 

2028.282 

2092.315 

2153.422 

2211.841 

1235.526 

1280.198 

1323.551 

1365.633 

1406.493 

1160.849 

1271.742 

1383.775 

1496.800 

1610.695 

478.894 

480.748 

482.570 

484.333 

485.982 

1575.975 

1644.456 

1712.905 

1781.190 

1849.417 

−51.449 

−50.527 

−49.706 

−48.967 

−48.301 

2100 

2200 

2300 

2400 

2500 

1150.129 

1156.499 

1162.165 

1167.224 

1171.757 

2267.783 

2321.437 

2372.972 

2422.543 

2470.285 

1446.185 

1484.758 

1522.263 

1558.748 

1594.261 

1725.356 

1840.694 

1956.632 

2073.106 

2190.059 

487.429 

488.677 

489.726 

490.492 

490.995 

1917.549 

1985.617 

2053.637 

2121.554 

2189.583 

−47.695 

−47.144 

−46.639 

−46.173 

−45.748 

2600 

2700 

2800 

2900 

3000 

1175.832 

1179.508 

1182.834 

1185.852 

1188.598 

2516.323 

2560.769 

2603.726 

2645.287 

2685.536 

1628.845 

1662.542 

1695.393 

1727.435 

1758.705 

2307.442 

2425.213 

2543.332 

2661.769 

2780.494 

491.194 

491.096 

490.672 

489.889 

488.801 

2257.456 

2325.420 

2393.412 

2461.365 

2529.384 

−45.352 

−44.987 

−44.649 

−44.333 

−44.040 

3100 

3200 

3300 

3400 

3500 

1191.104 

1193.395 

1195.496 

1197.426 

1199.203 

2724.551 

2762.404 

2799.159 

2834.878 

2869.614 

1789.235 

1819.058 

1848.204 

1876.701 

1904.576 

2899.481 

3018.707 

3138.153 

3257.801 

3377.634 

487.316 

485.487 

483.293 

480.698 

477.713 

2597.346 

2665.455 

2733.677 

2801.860 

2870.103 

−43.764 

−43.508 

−43.270 

−43.044 

−42.833 

3600 

3700 

3800 

3900 

4000 

1200.844 

1202.360 

1203.765 

1205.068 

1206.280 

2903.420 

2936.343 

2968.426 

2999.712 

3030.237 

1931.854 

1958.559 

1984.715 

2010.341 

2035.458 

3497.637 

3617.798 

3738.105 

3858.548 

3979.116 

474.364 

470.614 

466.433 

461.869 

456.905 

2938.551 

3007.109 

3075.709 

3144.352 

3213.293 

−42.636 

−42.452 

−42.278 

−42.113 

−41.960 

4100 

4200 

4300 

4400 

4500 

1207.408 

1208.460 

1209.443 

1210.362 

1211.223 

3060.037 

3089.146 

3117.593 

3145.408 

3172.618 

2060.086 

2084.242 

2107.944 

2131.208 

2154.049 

4099.801 

4220.595 

4341.491 

4462.482 

4583.561 

451.498 

445.683 

439.442 

432.787 

425.737 

3282.273 

3351.379 

3420.516 

3489.915 

3559.536 

−41.816 

−41.680 

−41.550 

−41.430 

−41.317 

4600 

4700 

4800 

4900 

5000 

1212.031 

1212.789 

1213.502 

1214.174 

1214.807 

3199.248 

3225.323 

3250.864 

3275.892 

3300.428 

2176.482 

2198.522 

2220.180 

2241.471 

2262.405 

4704.724 

4825.966 

4947.281 

5068.665 

5190.114 

418.226 

410.275 

401.938 

393.126 

383.954 

3629.337 

3699.162 

3769.293 

3839.432 

3909.982 

−41.212 

−41.111 

−41.017 

−40.928 

−40.846 

1177
 
3.581. Benzo[g]naphtho[8,1,2-abc]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 75449-86-4 

Point Group: Cs 

Length: 15.89 Å 

Width: 12.88 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.234 

Cartesian coordinates:

C 0.4055 -2.8125 0.0000 C -0.2779 2.2426 0.0000 H 0.8159 -3.8353 0.0000

C -0.6206 -0.2034 0.0000 C -3.4530 0.2102 0.0000 H -2.5868 4.7676 0.0000

C -2.5472 1.3459 0.0000 C -4.8392 0.3771 0.0000 H -4.1334 2.8150 0.0000

C -1.1634 1.1324 0.0000 C -5.6879 -0.7252 0.0000 H 4.9973 1.4830 0.0000

C -2.1896 3.7461 0.0000 C -5.1715 -2.0122 0.0000 H 4.0747 3.7914 0.0000

C -3.0419 2.6691 0.0000 C -2.9185 -1.0992 0.0000 H 2.1514 5.3132 0.0000

C 0.7727 -0.4130 0.0000 C -3.7858 -2.2136 0.0000 H -0.3059 5.6745 0.0000

C 1.2867 -1.7289 0.0000 C -3.2258 -3.5413 0.0000 H -5.2506 1.3983 0.0000

C 1.6707 0.7145 0.0000 C -1.8875 -3.7350 0.0000 H -6.7723 -0.5725 0.0000

C 3.0570 0.5234 0.0000 C -0.9764 -2.6188 0.0000 H -5.8449 -2.8768 0.0000

C 3.9091 1.6507 0.0000 C -1.4984 -1.3058 0.0000 H -3.9188 -4.3906 0.0000

C 3.4015 2.9265 0.0000 C 3.5959 -0.8253 0.0000 H -1.4630 -4.7455 0.0000

C 1.1401 2.0330 0.0000 C 2.7270 -1.9308 0.0000 H 2.5835 -4.0891 0.0000

C 2.0057 3.1403 0.0000 C 3.2708 -3.2291 0.0000 H 5.0470 -4.4409 0.0000

C 1.4575 4.4647 0.0000 C 4.6364 -3.4260 0.0000 H 6.5841 -2.4844 0.0000

C 0.1145 4.6623 0.0000 C 5.5009 -2.3257 0.0000 H 5.6586 -0.1738 0.0000

C -0.7911 3.5513 0.0000 C 4.9863 -1.0456 0.0000

1178
 
Table 3.581: Table of thermodynamic data as a function of temperature for Benzo[g]naphtho[8,1,2­

abc]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.920 474.639 474.639 ∞

100 121.087 370.438 876.666 −50.623 501.454 548.229 −286.359 

200 253.658 492.956 653.902 −32.189 487.252 600.677 −156.878 

250 329.289 557.635 628.140 −17.626 480.583 629.803 −131.587 

298.15 402.635 621.923 621.923 0.000 474.639 659.097 −115.469 

300 405.417 624.423 621.931 0.747 474.418 660.239 −114.956 

350 478.570 692.467 627.138 22.865 468.930 691.656 −103.222 

400 546.490 760.871 639.580 48.517 464.157 723.797 −94.516 

450 608.105 828.860 656.841 77.409 460.010 756.506 −87.811 

500 663.226 895.839 677.402 109.219 456.391 789.674 −82.495 

600 755.600 1025.263 724.687 180.345 450.434 856.919 −74.600 

700 828.374 1147.422 776.443 259.686 445.989 925.046 −69.026 

800 886.372 1261.964 830.053 345.529 442.894 993.697 −64.880 

900 933.288 1369.166 884.064 436.592 440.975 1062.655 −61.674 

1000 971.760 1469.554 937.648 531.906 440.075 1131.787 −59.117 

1100 1003.669 1563.715 990.328 630.726 439.986 1200.980 −57.029 

1200 1030.385 1652.225 1041.836 732.467 440.570 1270.129 −55.286 

1300 1052.934 1735.615 1092.027 836.664 441.633 1339.222 −53.809 

1400 1072.101 1814.366 1140.837 942.941 443.038 1408.223 −52.540 

1500 1088.498 1888.907 1188.246 1050.992 444.709 1477.118 −51.437 

1600 1102.609 1959.619 1234.266 1160.565 446.504 1545.885 −50.467 

1700 1114.819 2026.839 1278.927 1271.451 448.349 1614.510 −49.607 

1800 1125.441 2090.868 1322.270 1383.476 450.165 1683.103 −48.841 

1900 1134.727 2151.972 1364.343 1496.494 451.921 1751.533 −48.152 

2000 1142.883 2210.387 1405.196 1610.383 453.564 1819.905 −47.530 

2100 1150.078 2266.327 1444.880 1725.039 455.006 1888.183 −46.965 

2200 1156.452 2319.978 1483.446 1840.372 456.248 1956.397 −46.450 

2300 1162.121 2371.512 1520.944 1956.306 457.293 2024.563 −45.978 

2400 1167.183 2421.080 1557.424 2072.776 458.054 2092.626 −45.544 

2500 1171.719 2468.821 1592.931 2189.725 458.554 2160.802 −45.147 

2600 1175.797 2514.857 1627.510 2307.104 458.749 2228.820 −44.777 

2700 1179.475 2559.302 1661.202 2424.871 458.648 2296.931 −44.436 

2800 1182.803 2602.258 1694.048 2542.988 458.220 2365.070 −44.120 

2900 1185.823 2643.818 1726.086 2661.421 457.434 2433.169 −43.825 

3000 1188.571 2684.066 1757.352 2780.143 456.344 2501.335 −43.551 

3100 1191.078 2723.081 1787.878 2899.128 454.856 2569.445 −43.294 

3200 1193.371 2760.933 1817.698 3018.352 453.025 2637.701 −43.055 

3300 1195.473 2797.687 1846.840 3137.795 450.828 2706.070 −42.833 

3400 1197.405 2833.405 1875.334 3257.441 448.232 2774.400 −42.623 

3500 1199.183 2868.141 1903.206 3377.271 445.244 2842.791 −42.425 

3600 1200.825 2901.946 1930.481 3497.273 441.894 2911.385 −42.242 

3700 1202.342 2934.868 1957.184 3617.432 438.141 2980.091 −42.070 

3800 1203.748 2966.952 1983.337 3737.737 433.958 3048.838 −41.908 

3900 1205.052 2998.237 2008.960 3858.178 429.393 3117.629 −41.755 

4000 1206.265 3028.761 2034.075 3978.745 424.428 3186.718 −41.613 

4100 1207.394 3058.561 2058.701 4099.428 419.019 3255.845 −41.479 

4200 1208.446 3087.669 2082.855 4220.221 413.202 3325.099 −41.353 

4300 1209.430 3116.116 2106.555 4341.115 406.960 3394.384 −41.233 

4400 1210.350 3143.931 2129.816 4462.105 400.304 3463.931 −41.121 

4500 1211.211 3171.141 2152.656 4583.183 393.252 3533.699 −41.017 

4600 1212.019 3197.771 2175.087 4704.345 385.740 3603.647 −40.920 

4700 1212.778 3223.845 2197.125 4825.586 377.788 3673.621 −40.827 

4800 1213.492 3249.386 2218.782 4946.899 369.450 3743.899 −40.741 

4900 1214.163 3274.414 2240.071 5068.282 360.637 3814.186 −40.659 

5000 1214.796 3298.950 2261.004 5189.731 351.464 3884.884 −40.584 

1179
 
3.582. Benzo[bc]naphtho[1,2,3-ef]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 128345-72-2 

Point Group: C1 

Length: 15.26 Å 

Width: 11.77 Å 

Breadth: 4.949 Å 

L/B Ratio: 1.297 

Cartesian coordinates:

C 2.9668 0.2130 0.1255 C -2.8353 -2.6315 -0.2144 H 3.9981 -4.2818 -0.1545

C 2.5982 -1.1460 0.0045 C -5.1963 -2.1173 0.1299 H 1.6126 -4.9246 -0.3627

C 3.5965 -2.1415 0.0009 C -6.1786 -1.2377 0.4591 H -0.7607 -4.2868 -0.3907

C 4.9408 -1.7732 0.1314 C -5.8495 0.1235 0.7023 H -3.1000 -3.6891 -0.3393

C 5.3008 -0.4404 0.2584 C -4.5721 0.5669 0.5467 H -5.4216 -3.1772 -0.0364

C 4.3268 0.5651 0.2528 C 1.9549 1.2244 0.1000 H -7.2199 -1.5606 0.5575

C 1.2134 -1.4984 -0.1116 C 0.6054 0.8700 -0.0137 H -6.6411 0.8076 1.0256

C 0.8541 -2.8816 -0.2287 C -0.3932 1.8747 -0.1016 H -4.3429 1.6200 0.7599

C 1.9071 -3.8743 -0.2537 C -1.7758 1.5249 -0.2291 H 6.3573 -0.1668 0.3609

C 3.2053 -3.5250 -0.1408 C 0.0066 3.2316 -0.1256 H 5.7141 -2.5500 0.1318

C 0.2268 -0.5128 -0.1015 C -0.9630 4.2389 -0.3647 H -3.7175 2.3088 -0.7613

C -1.1610 -0.8628 -0.1490 C -2.2620 3.8841 -0.6116 H -3.0101 4.6481 -0.8486

C -1.4949 -2.2444 -0.2277 C -2.6631 2.5357 -0.5520 H -0.6528 5.2897 -0.3749

C -0.4693 -3.2330 -0.2988 C 2.3344 2.5988 0.1647 H 1.6506 4.6373 0.0699

C -2.1747 0.1221 -0.0791 C 1.3695 3.5770 0.0469 H 4.0044 3.9836 0.4038

C -3.5095 -0.3039 0.1386 C 4.6784 1.9601 0.3673 H 5.7384 2.2126 0.4863

C -3.8349 -1.6846 0.0069 C 3.7338 2.9244 0.3233

1180
 
Table 3.582: Table of thermodynamic data as a function of temperature for Benzo[bc]naphtho[1,2,3­

ef]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.364 545.260 545.260 ∞

100 117.792 358.434 863.179 −50.474 572.223 620.198 −323.952 

200 253.149 479.584 640.695 −32.222 557.840 673.940 −176.011 

250 329.692 544.254 614.895 −17.660 551.170 703.735 −147.034 

298.15 403.597 608.666 608.666 0.000 545.260 733.671 −128.533 

300 406.394 611.171 608.673 0.749 545.041 734.838 −127.944 

350 479.856 679.392 613.893 22.925 539.610 766.913 −114.453 

400 547.910 747.978 626.368 48.644 534.906 799.703 −104.428 

450 609.553 816.136 643.674 77.608 530.830 833.053 −96.696 

500 664.645 883.267 664.287 109.490 527.284 866.852 −90.558 

600 756.895 1012.939 711.684 180.753 521.462 935.342 −81.427 

700 829.532 1135.288 763.551 260.216 517.140 1004.691 −74.969 

800 887.407 1249.976 817.265 346.168 514.154 1074.548 −70.159 

900 934.219 1357.294 871.372 437.329 512.333 1144.699 −66.435 

1000 972.601 1457.775 925.043 532.732 511.522 1215.013 −63.464 

1100 1004.432 1552.012 977.802 631.632 511.514 1285.381 −61.036 

1200 1031.079 1640.585 1029.381 733.446 512.170 1355.696 −59.011 

1300 1053.567 1724.029 1079.637 837.709 513.299 1425.950 −57.294 

1400 1072.680 1802.825 1128.505 944.047 514.765 1496.108 −55.819 

1500 1089.028 1877.404 1175.968 1052.153 516.491 1566.156 −54.537 

1600 1103.095 1948.148 1222.038 1161.777 518.337 1636.071 −53.411 

1700 1115.267 2015.397 1266.744 1272.709 520.229 1705.842 −52.413 

1800 1125.854 2079.450 1310.130 1384.777 522.087 1775.578 −51.525 

1900 1135.108 2140.576 1352.241 1497.836 523.883 1845.148 −50.726 

2000 1143.235 2199.010 1393.129 1611.761 525.563 1914.659 −50.005 

2100 1150.404 2254.966 1432.846 1726.451 527.039 1984.074 −49.350 

2200 1156.755 2308.632 1471.443 1841.815 528.313 2053.423 −48.753 

2300 1162.404 2360.179 1508.971 1957.778 529.386 2122.723 −48.208 

2400 1167.447 2409.759 1545.477 2074.275 530.175 2191.919 −47.705 

2500 1171.965 2457.510 1581.010 2191.250 530.700 2261.226 −47.245 

2600 1176.027 2503.556 1615.612 2308.653 530.919 2330.375 −46.817 

2700 1179.692 2548.009 1649.327 2426.442 530.840 2399.615 −46.422 

2800 1183.007 2590.973 1682.194 2544.580 530.434 2468.884 −46.057 

2900 1186.014 2632.539 1714.252 2663.033 529.667 2538.111 −45.715 

3000 1188.751 2672.794 1745.536 2781.774 528.596 2607.405 −45.398 

3100 1191.248 2711.814 1776.080 2900.776 527.126 2676.641 −45.100 

3200 1193.532 2749.671 1805.916 3020.016 525.310 2746.023 −44.823 

3300 1195.625 2786.431 1835.074 3139.476 523.130 2815.519 −44.565 

3400 1197.549 2822.153 1863.583 3259.136 520.548 2884.974 −44.321 

3500 1199.320 2856.892 1891.469 3378.980 517.574 2954.490 −44.092 

3600 1200.954 2890.702 1918.758 3498.995 514.237 3024.209 −43.879 

3700 1202.465 2923.627 1945.474 3619.167 510.497 3094.039 −43.679 

3800 1203.865 2955.714 1971.639 3739.485 506.326 3163.910 −43.490 

3900 1205.164 2987.002 1997.274 3859.937 501.773 3233.825 −43.311 

4000 1206.371 3017.529 2022.401 3980.514 496.818 3304.037 −43.145 

4100 1207.496 3047.332 2047.037 4101.208 491.420 3374.287 −42.988 

4200 1208.544 3076.442 2071.201 4222.011 485.613 3444.663 −42.840 

4300 1209.523 3104.891 2094.911 4342.915 479.381 3515.072 −42.699 

4400 1210.439 3132.708 2118.183 4463.913 472.733 3585.741 −42.567 

4500 1211.297 3159.920 2141.031 4585.001 465.691 3656.631 −42.444 

4600 1212.101 3186.552 2163.471 4706.171 458.187 3727.701 −42.329 

4700 1212.857 3212.628 2185.517 4827.419 450.243 3798.797 −42.218 

4800 1213.567 3238.170 2207.182 4948.741 441.913 3870.197 −42.115 

4900 1214.236 3263.200 2228.479 5070.131 433.107 3941.605 −42.017 

5000 1214.867 3287.737 2249.420 5191.587 423.941 4013.425 −41.927 

1181
 
3.583. Tribenzo[a,hi,kl]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 128345-67-5 

Point Group: C2v 

Length: 15.31 Å 

Width: 11.68 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.310 

Cartesian coordinates:

C -6.2514 0.7138 0.0000 C -2.5548 -2.8528 0.0000 H -7.2044 1.2528 0.0000

C -6.2534 -0.6960 0.0000 C -1.3866 -3.5367 0.0000 H -7.2079 -1.2323 0.0000

C -5.0686 -1.3844 0.0000 C -0.1253 -2.8447 0.0000 H -5.0574 -2.4850 0.0000

C -5.0646 1.3988 0.0000 C 3.5670 0.7252 0.0000 H -5.0503 2.4994 0.0000

C -3.8238 0.7105 0.0000 C 4.7434 1.4414 0.0000 H 3.5250 -4.6468 0.0000

C -3.8258 -0.6996 0.0000 C 4.7335 2.8542 0.0000 H 5.6794 -3.4052 0.0000

C 3.5649 -0.7354 0.0000 C 3.5521 3.5409 0.0000 H 5.7006 -0.9180 0.0000

C 3.5420 -3.5510 0.0000 C 2.3177 1.4234 0.0000 H 1.0784 -4.6340 0.0000

C 4.7253 -2.8677 0.0000 C 2.3117 2.8394 0.0000 H -3.5208 -3.3808 0.0000

C 4.7392 -1.4549 0.0000 C 1.0871 3.5339 0.0000 H -1.3751 -4.6327 0.0000

C 2.3136 -1.4300 0.0000 C 1.0896 0.7205 0.0000 H 5.7032 0.9018 0.0000

C 1.0876 -0.7236 0.0000 C -0.1239 1.4213 0.0000 H 5.6891 3.3890 0.0000

C 1.0770 -3.5369 0.0000 C -0.1171 2.8451 0.0000 H 3.5382 4.6367 0.0000

C 2.3035 -2.8460 0.0000 C -1.3765 3.5406 0.0000 H 1.0916 4.6310 0.0000

C -0.1279 -1.4209 0.0000 C -2.5466 2.8601 0.0000 H -1.3619 4.6366 0.0000

C -1.3786 -0.7139 0.0000 C -2.5790 1.4235 0.0000 H -3.5112 3.3908 0.0000

C -2.5831 -1.4162 0.0000 C -1.3765 0.7178 0.0000

1182
 
Table 3.583: Table of 

Tribenzo[a,hi,kl]coronene. 

thermodynamic data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

119.927 

253.526 

329.328 

S ◦

0.0 

357.423 

479.529 

544.200 

− G◦−H◦(298 K) 

T

∞

863.136 

640.485 

614.720 

H◦(T) − H◦(Tr) 

−57.661 

−50.571 

−32.191 

−17.630 

Δf H◦

524.728 

551.595 

537.339 

530.668 

Δf G◦

524.728 

599.671 

653.450 

683.247 

log Kf

∞

−313.229 

−170.660 

−142.754 

298.15 402.743 608.501 608.501 0.000 524.728 713.188 −124.945 

300 

350 

400 

450 

500 

405.526 

478.692 

546.598 

608.189 

663.285 

611.001 

679.064 

747.484 

815.484 

882.471 

608.509 

613.717 

626.163 

643.427 

663.993 

0.748 

22.871 

48.529 

77.425 

109.239 

524.508 

519.025 

514.258 

510.115 

506.501 

714.355 

746.443 

779.253 

812.631 

846.468 

−124.378 

−111.398 

−101.758 

−94.326 

−88.428 

600 

700 

800 

900 

1000 

755.617 

828.362 

886.341 

933.246 

971.713 

1011.901 

1134.061 

1248.599 

1355.798 

1456.181 

711.285 

763.047 

816.661 

870.675 

924.261 

180.369 

259.710 

345.551 

436.610 

531.920 

500.547 

496.102 

493.005 

491.082 

490.178 

915.049 

984.512 

1054.500 

1124.794 

1195.263 

−79.660 

−73.464 

−68.850 

−65.280 

−62.433 

1100 

1200 

1300 

1400 

1500 

1003.619 

1030.334 

1052.884 

1072.052 

1088.451 

1550.337 

1638.842 

1722.228 

1800.976 

1875.513 

976.942 

1028.450 

1078.642 

1127.451 

1174.859 

630.735 

732.471 

836.663 

942.935 

1050.981 

490.084 

490.663 

491.721 

493.121 

494.787 

1265.794 

1336.281 

1406.712 

1477.052 

1547.287 

−60.106 

−58.166 

−56.521 

−55.108 

−53.880 

1600 

1700 

1800 

1900 

2000 

1102.564 

1114.777 

1125.401 

1134.689 

1142.847 

1946.222 

2013.440 

2077.466 

2138.568 

2196.982 

1220.879 

1265.540 

1308.882 

1350.954 

1391.806 

1160.549 

1271.431 

1383.452 

1496.466 

1610.352 

496.577 

498.419 

500.230 

501.982 

503.622 

1617.393 

1687.358 

1757.291 

1827.061 

1896.774 

−52.801 

−51.845 

−50.994 

−50.228 

−49.538 

2100 

2200 

2300 

2400 

2500 

1150.044 

1156.420 

1162.092 

1167.155 

1171.693 

2252.919 

2306.570 

2358.102 

2407.669 

2455.408 

1431.489 

1470.054 

1507.552 

1544.031 

1579.537 

1725.004 

1840.333 

1956.264 

2072.731 

2189.678 

505.060 

506.299 

507.340 

508.099 

508.596 

1966.392 

2035.947 

2105.454 

2174.858 

2244.375 

−48.910 

−48.339 

−47.815 

−47.334 

−46.893 

2600 

2700 

2800 

2900 

3000 

1175.772 

1179.452 

1182.781 

1185.803 

1188.552 

2501.444 

2545.888 

2588.843 

2630.402 

2670.650 

1614.115 

1647.807 

1680.653 

1712.690 

1743.955 

2307.055 

2424.819 

2542.933 

2661.365 

2780.085 

508.789 

508.685 

508.255 

507.467 

506.375 

2313.735 

2383.187 

2452.667 

2522.108 

2591.616 

−46.483 

−46.105 

−45.754 

−45.427 

−45.123 

3100 

3200 

3300 

3400 

3500 

1191.060 

1193.354 

1195.456 

1197.389 

1199.168 

2709.664 

2747.515 

2784.269 

2819.986 

2854.721 

1774.481 

1804.299 

1833.441 

1861.935 

1889.806 

2899.067 

3018.290 

3137.732 

3257.375 

3377.204 

504.885 

503.052 

500.854 

498.255 

495.266 

2661.067 

2730.664 

2800.376 

2870.047 

2939.780 

−44.838 

−44.573 

−44.325 

−44.092 

−43.873 

3600 

3700 

3800 

3900 

4000 

1200.810 

1202.328 

1203.735 

1205.039 

1206.253 

2888.526 

2921.448 

2953.531 

2984.816 

3015.340 

1917.081 

1943.783 

1969.935 

1995.558 

2020.673 

3497.204 

3617.362 

3737.666 

3858.106 

3978.671 

491.914 

488.160 

483.976 

479.410 

474.443 

3009.717 

3079.765 

3149.854 

3219.987 

3290.418 

−43.669 

−43.478 

−43.297 

−43.126 

−42.968 

4100 

4200 

4300 

4400 

4500 

1207.382 

1208.435 

1209.419 

1210.339 

1211.201 

3045.140 

3074.248 

3102.694 

3130.509 

3157.719 

2045.298 

2069.451 

2093.151 

2116.412 

2139.251 

4099.354 

4220.145 

4341.038 

4462.027 

4583.104 

469.033 

463.215 

456.972 

450.315 

443.262 

3360.887 

3431.482 

3502.110 

3572.999 

3644.110 

−42.817 

−42.676 

−42.541 

−42.416 

−42.299 

4600 

4700 

4800 

4900 

5000 

1212.010 

1212.769 

1213.483 

1214.155 

1214.788 

3184.348 

3210.422 

3235.963 

3260.991 

3285.527 

2161.682 

2183.719 

2205.376 

2226.665 

2247.597 

4704.265 

4825.505 

4946.818 

5068.200 

5189.647 

435.749 

427.797 

419.457 

410.644 

401.469 

3715.400 

3786.716 

3858.337 

3929.966 

4002.006 

−42.189 

−42.084 

−41.986 

−41.893 

−41.808 

1183
 
3.584. Anthra[9,1,2-abc]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 128345-73-3 

Point Group: C1 

Length: 15.53 Å 

Width: 11.61 Å 

Breadth: 4.916 Å 

L/B Ratio: 1.337 

Cartesian coordinates:

C 3.6924 -3.3108 0.1134 C 2.0945 2.6399 -0.1149 H 4.5624 -3.9769 0.0908

C 2.4371 -3.8079 0.2881 C 0.9904 3.5090 -0.0022 H 2.2718 -4.8841 0.4142

C 1.3025 -2.9401 0.3068 C 0.5692 0.7274 0.0315 H -2.0836 -3.0090 0.6693

C 1.4783 -1.5597 0.1309 C -2.0927 -0.3126 0.0692 H -0.1432 -4.5012 0.7317

C -1.0855 -2.5933 0.4740 C -4.2399 1.5370 0.2631 H 6.0640 -2.0570 -0.2173

C -0.0069 -3.4341 0.5213 C -0.5230 1.6000 0.1100 H 6.4154 0.3922 -0.4154

C 2.8030 -1.0394 -0.0168 C -0.2927 3.0063 0.1216 H 5.5096 2.6812 -0.4445

C 3.9055 -1.9060 -0.0354 C -1.4223 3.8980 0.2670 H 3.5726 4.2270 -0.3005

C 5.2118 -1.3682 -0.1907 C -2.6762 3.4154 0.3431 H 1.1594 4.5929 -0.0092

C 5.4057 -0.0184 -0.2998 C -2.9456 1.9953 0.2524 H -5.0784 2.2305 0.4047

C -0.9543 -1.2056 0.1957 C -1.8572 1.0701 0.1480 H -1.2230 4.9747 0.3161

C 0.3486 -0.6885 0.1076 C -3.4478 -0.7531 -0.1397 H -3.5342 4.0877 0.4614

C 3.0077 0.3652 -0.1272 C -4.5090 0.1661 0.0300 H -6.6610 0.4612 0.0987

C 4.3047 0.8784 -0.2582 C -5.8593 -0.2621 -0.0908 H -7.1893 -1.8828 -0.5511

C 4.4901 2.2947 -0.3325 C -6.1517 -1.5472 -0.4560 H -5.3400 -3.4546 -1.0878

C 3.4284 3.1414 -0.2560 C -5.1005 -2.4450 -0.7376 H -2.9991 -2.7729 -0.8321

C 1.8849 1.2491 -0.0751 C -3.7957 -2.0583 -0.5846

1184
 
Table 3.584: Table of thermodynamic data as a function of temperature for Anthra[9,1,2­

abc]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.194 502.477 502.477 ∞

100 117.009 357.988 861.308 −50.332 529.583 577.602 −301.702 

200 252.442 478.566 639.373 −32.161 515.117 631.421 −164.907 

250 329.081 543.090 613.618 −17.632 508.414 661.271 −138.162 

298.15 403.041 607.398 607.398 0.000 502.477 691.266 −121.104 

300 405.840 609.900 607.406 0.748 502.257 692.435 −120.561 

350 479.346 678.039 612.619 22.897 496.800 724.576 −108.135 

400 547.439 746.560 625.080 48.592 492.071 757.435 −98.909 

450 609.121 814.665 642.368 77.533 487.972 790.857 −91.798 

500 664.250 881.752 662.963 109.395 484.405 824.731 −86.157 

600 756.568 1011.357 710.322 180.621 478.548 893.376 −77.774 

700 829.262 1133.660 762.154 260.054 474.195 962.886 −71.850 

800 887.184 1248.315 815.837 345.983 471.185 1032.907 −67.441 

900 934.033 1355.610 869.917 437.123 469.344 1103.225 −64.028 

1000 972.446 1456.073 923.564 532.509 468.515 1173.709 −61.307 

1100 1004.302 1550.297 976.302 631.395 468.493 1244.247 −59.083 

1200 1030.969 1638.859 1027.862 733.197 469.137 1314.735 −57.228 

1300 1053.473 1722.294 1078.102 837.450 470.256 1385.162 −55.655 

1400 1072.598 1801.084 1126.956 943.779 471.713 1455.494 −54.304 

1500 1088.957 1875.658 1174.406 1051.877 473.432 1525.715 −53.129 

1600 1103.033 1946.398 1220.464 1161.494 475.271 1595.805 −52.097 

1700 1115.212 2013.643 1265.160 1272.421 477.157 1665.751 −51.181 

1800 1125.805 2077.693 1308.536 1384.484 479.010 1735.663 −50.367 

1900 1135.064 2138.816 1350.639 1497.537 480.802 1805.409 −49.633 

2000 1143.196 2197.249 1391.519 1611.459 482.477 1875.096 −48.971 

2100 1150.369 2253.202 1431.229 1726.144 483.949 1944.687 −48.370 

2200 1156.723 2306.867 1469.819 1841.505 485.220 2014.213 −47.823 

2300 1162.374 2358.413 1507.341 1957.466 486.290 2083.689 −47.321 

2400 1167.420 2407.991 1543.841 2073.960 487.077 2153.062 −46.859 

2500 1171.940 2455.741 1579.368 2190.932 487.599 2222.546 −46.437 

2600 1176.005 2501.786 1613.966 2308.333 487.815 2291.872 −46.043 

2700 1179.670 2546.239 1647.676 2426.120 487.734 2361.289 −45.681 

2800 1182.987 2589.202 1680.539 2544.255 487.326 2430.735 −45.345 

2900 1185.996 2630.767 1712.593 2662.707 486.557 2500.139 −45.031 

3000 1188.734 2671.021 1743.873 2781.445 485.484 2569.610 −44.740 

3100 1191.232 2710.041 1774.413 2900.446 484.012 2639.023 −44.466 

3200 1193.517 2747.898 1804.246 3019.685 482.195 2708.583 −44.212 

3300 1195.611 2784.657 1833.401 3139.143 480.013 2778.256 −43.975 

3400 1197.536 2820.378 1861.907 3258.801 477.430 2847.888 −43.752 

3500 1199.308 2855.118 1889.791 3378.645 474.455 2917.582 −43.542 

3600 1200.943 2888.927 1917.077 3498.658 471.117 2987.479 −43.346 

3700 1202.454 2921.852 1943.790 3618.829 467.376 3057.486 −43.163 

3800 1203.855 2953.938 1969.953 3739.146 463.204 3127.535 −42.990 

3900 1205.154 2985.226 1995.586 3859.597 458.649 3197.627 −42.827 

4000 1206.362 3015.753 2020.710 3980.173 453.694 3268.017 −42.675 

4100 1207.487 3045.556 2045.344 4100.866 448.295 3338.444 −42.531 

4200 1208.535 3074.666 2069.507 4221.668 442.487 3408.998 −42.396 

4300 1209.515 3103.115 2093.214 4342.571 436.254 3479.584 −42.268 

4400 1210.431 3130.932 2116.484 4463.569 429.606 3550.431 −42.148 

4500 1211.289 3158.143 2139.331 4584.655 422.562 3621.499 −42.036 

4600 1212.094 3184.775 2161.769 4705.825 415.058 3692.747 −41.932 

4700 1212.850 3210.851 2183.814 4827.073 407.113 3764.020 −41.832 

4800 1213.561 3236.393 2205.477 4948.394 398.782 3835.598 −41.739 

4900 1214.230 3261.422 2226.773 5069.783 389.976 3907.184 −41.650 

5000 1214.861 3285.960 2247.712 5191.238 380.809 3979.181 −41.569 

1185
 
3.585. Dibenzo[fg,ij]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 187-94-0 

Point Group: C2v 

Length: 15.88 Å 

Width: 11.66 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.362 

Cartesian coordinates:

C -0.6980 0.2183 0.0000 C -4.9533 -2.2386 0.0000 H 4.6245 2.6779 0.0000

C 0.6980 0.2185 0.0000 C -2.8444 -1.0144 0.0000 H 3.3798 4.8349 0.0000

C 1.4257 1.4638 0.0000 C -3.5458 -2.2373 0.0000 H 0.8907 4.8430 0.0000

C 2.8399 1.4683 0.0000 C -2.8099 -3.4674 0.0000 H -0.8919 4.8428 0.0000

C 3.5236 2.6834 0.0000 C -1.4545 -3.4619 0.0000 H -3.3810 4.8341 0.0000

C 2.8286 3.8889 0.0000 C -0.7128 -2.2341 0.0000 H -4.6252 2.6768 0.0000

C 1.4450 3.8920 0.0000 C -1.4084 -1.0165 0.0000 H -5.5167 1.1192 0.0000

C 0.7262 2.6875 0.0000 C 3.5681 0.2054 0.0000 H -6.7410 -1.0441 0.0000

C -2.8403 1.4677 0.0000 C 4.9538 -2.2374 0.0000 H -5.4903 -3.1939 0.0000

C -1.4260 1.4634 0.0000 C 5.6462 -1.0442 0.0000 H -3.3698 -4.4096 0.0000

C -0.7268 2.6874 0.0000 C 4.9575 0.1721 0.0000 H -0.8855 -4.4041 0.0000

C -1.4459 3.8917 0.0000 C 3.5464 -2.2364 0.0000 H 5.4911 -3.1926 0.0000

C -2.8295 3.8882 0.0000 C 2.8447 -1.0137 0.0000 H 6.7412 -1.0424 0.0000

C -3.5243 2.6826 0.0000 C 1.4086 -1.0162 0.0000 H 5.5164 1.1206 0.0000

C -3.5682 0.2045 0.0000 C 0.7134 -2.2339 0.0000 H 0.8865 -4.4039 0.0000

C -4.9575 0.1709 0.0000 C 1.4553 -3.4615 0.0000 H 3.3708 -4.4088 0.0000

C -5.6459 -1.0456 0.0000 C 2.8107 -3.4667 0.0000

1186
 
Table 3.585: Table of thermodynamic data as 

Dibenzo[fg,ij]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene. 

a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

120.527 

253.002 

328.478 

S ◦

0.0 

362.104 

484.265 

548.779 

− G◦−H◦(298 K) 

T

∞

867.031 

644.822 

619.121 

H◦(T) − H◦(Tr) 

−57.714 

−50.493 

−32.111 

−17.585 

Δf H◦

496.212 

523.157 

508.903 

502.197 

Δf G◦

496.212 

570.765 

624.066 

653.631 

log Kf

∞

−298.131 

−162.986 

−136.566 

298.15 401.767 612.918 612.918 0.000 496.212 683.355 −119.719 

300 

350 

400 

450 

500 

404.548 

477.721 

545.700 

607.386 

662.574 

615.412 

683.323 

751.618 

819.518 

886.425 

612.926 

618.122 

630.541 

647.773 

668.303 

0.746 

22.820 

48.431 

77.285 

109.061 

495.990 

490.458 

485.645 

481.459 

477.807 

684.514 

716.385 

748.986 

782.160 

815.796 

−119.182 

−106.912 

−97.805 

−90.789 

−85.224 

600 

700 

800 

900 

1000 

755.052 

827.889 

885.924 

932.864 

971.357 

1015.739 

1137.819 

1252.299 

1359.450 

1459.794 

715.526 

767.224 

820.782 

874.747 

928.288 

180.128 

259.417 

345.213 

436.233 

531.506 

471.790 

467.293 

464.151 

462.189 

461.247 

883.989 

953.072 

1022.687 

1092.614 

1162.720 

−76.957 

−71.118 

−66.773 

−63.412 

−60.733 

1100 

1200 

1300 

1400 

1500 

1003.284 

1030.020 

1052.588 

1071.774 

1088.190 

1553.918 

1642.395 

1725.756 

1804.482 

1879.001 

980.930 

1032.403 

1082.563 

1131.343 

1178.725 

630.286 

731.990 

836.151 

942.395 

1050.414 

461.120 

461.666 

462.693 

464.065 

465.704 

1232.891 

1303.021 

1373.099 

1443.087 

1512.972 

−58.544 

−56.718 

−55.171 

−53.841 

−52.685 

1600 

1700 

1800 

1900 

2000 

1102.320 

1114.548 

1125.187 

1134.489 

1142.660 

1949.694 

2016.897 

2080.911 

2142.001 

2200.405 

1224.721 

1269.359 

1312.681 

1354.734 

1395.569 

1159.957 

1270.814 

1382.813 

1495.807 

1609.673 

467.469 

469.286 

471.075 

472.807 

474.427 

1582.730 

1652.349 

1721.937 

1791.363 

1860.733 

−51.670 

−50.769 

−49.968 

−49.247 

−48.596 

2100 

2200 

2300 

2400 

2500 

1149.869 

1156.256 

1161.937 

1167.010 

1171.556 

2256.334 

2309.976 

2361.502 

2411.062 

2458.796 

1435.235 

1473.785 

1511.269 

1547.734 

1583.228 

1724.307 

1839.620 

1955.535 

2071.987 

2188.919 

475.847 

477.070 

478.095 

478.839 

479.321 

1930.009 

1999.223 

2068.390 

2137.454 

2206.632 

−48.005 

−47.467 

−46.974 

−46.520 

−46.104 

2600 

2700 

2800 

2900 

3000 

1175.644 

1179.331 

1182.668 

1185.695 

1188.450 

2504.826 

2549.266 

2592.217 

2633.772 

2674.016 

1617.794 

1651.475 

1684.310 

1716.338 

1747.593 

2306.283 

2424.035 

2542.138 

2660.558 

2779.268 

479.501 

479.385 

478.944 

478.144 

477.042 

2275.653 

2344.767 

2413.910 

2483.014 

2552.185 

−45.717 

−45.361 

−45.031 

−44.723 

−44.437 

3100 

3200 

3300 

3400 

3500 

1190.963 

1193.262 

1195.370 

1197.307 

1199.090 

2713.026 

2750.875 

2787.626 

2823.341 

2858.074 

1778.110 

1807.921 

1837.054 

1865.540 

1893.404 

2898.240 

3017.453 

3136.886 

3256.521 

3376.342 

475.542 

473.699 

471.492 

468.885 

465.888 

2621.299 

2690.561 

2759.937 

2829.272 

2898.670 

−44.168 

−43.918 

−43.685 

−43.466 

−43.259 

3600 

3700 

3800 

3900 

4000 

1200.736 

1202.257 

1203.667 

1204.975 

1206.191 

2891.876 

2924.796 

2956.877 

2988.160 

3018.683 

1920.672 

1947.368 

1973.514 

1999.131 

2024.240 

3496.335 

3616.485 

3736.783 

3857.215 

3977.774 

462.529 

458.767 

454.576 

450.003 

445.030 

2968.272 

3037.985 

3107.739 

3177.537 

3247.634 

−43.068 

−42.888 

−42.718 

−42.557 

−42.409 

4100 

4200 

4300 

4400 

4500 

1207.323 

1208.379 

1209.365 

1210.288 

1211.152 

3048.481 

3077.588 

3106.033 

3133.846 

3161.055 

2048.859 

2073.007 

2096.702 

2119.958 

2142.793 

4098.451 

4219.237 

4340.124 

4461.107 

4582.180 

439.615 

433.790 

427.542 

420.879 

413.822 

3317.769 

3388.030 

3458.324 

3528.879 

3599.656 

−42.268 

−42.135 

−42.009 

−41.892 

−41.783 

4600 

4700 

4800 

4900 

5000 

1211.962 

1212.723 

1213.439 

1214.113 

1214.748 

3187.684 

3213.757 

3239.296 

3264.323 

3288.858 

2165.219 

2187.252 

2208.905 

2230.189 

2251.118 

4703.336 

4824.571 

4945.879 

5067.257 

5188.700 

406.304 

398.347 

390.003 

381.185 

372.006 

3670.613 

3741.595 

3812.883 

3884.179 

3955.886 

−41.680 

−41.582 

−41.492 

−41.405 

−41.326 

1187
 
3.586. Perylo[3,2,1,12-pqrab]perylene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 187-95-1 

Point Group: C2h 

Length: 15.89 Å 

Width: 11.65 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.364 

Cartesian coordinates:

C -0.0832 -2.5641 0.0000 C -4.8118 -1.1881 0.0000 H -3.8620 -3.5315 0.0000

C -2.7957 -3.2574 0.0000 C -1.6785 0.8535 0.0000 H -2.1192 -5.3086 0.0000

C -1.8167 -4.2563 0.0000 C -1.3118 2.1989 0.0000 H 0.2935 -4.6973 0.0000

C -0.4826 -3.9169 0.0000 C -2.3293 3.2019 0.0000 H 3.8620 3.5315 0.0000

C 2.4404 1.9161 0.0000 C -3.6472 2.8691 0.0000 H 2.1194 5.3085 0.0000

C 2.7958 3.2573 0.0000 C -4.0496 1.4982 0.0000 H -0.2935 4.6973 0.0000

C 1.8168 4.2562 0.0000 C -3.0645 0.4902 0.0000 H -6.1744 1.9363 0.0000

C 0.4826 3.9169 0.0000 C 3.4619 0.8737 0.0000 H -6.8454 -0.4592 0.0000

C 0.6740 0.1733 0.0000 C 5.4166 -1.1446 0.0000 H -5.1176 -2.2458 0.0000

C 1.0668 1.5539 0.0000 C 5.7864 0.1804 0.0000 H -2.0140 4.2566 0.0000

C 0.0832 2.5641 0.0000 C 4.8118 1.1882 0.0000 H -4.4230 3.6434 0.0000

C -1.0668 -1.5540 0.0000 C 4.0496 -1.4982 0.0000 H 6.1743 -1.9363 0.0000

C -0.6740 -0.1733 0.0000 C 3.0644 -0.4902 0.0000 H 6.8453 0.4594 0.0000

C -2.4404 -1.9161 0.0000 C 1.6784 -0.8535 0.0000 H 5.1175 2.2458 0.0000

C -3.4619 -0.8737 0.0000 C 1.3118 -2.1990 0.0000 H 2.0141 -4.2566 0.0000

C -5.4166 1.1447 0.0000 C 2.3294 -3.2019 0.0000 H 4.4230 -3.6433 0.0000

C -5.7864 -0.1804 0.0000 C 3.6473 -2.8690 0.0000

1188
 
Table 3.586: Table of thermodynamic data as a function of temperature for Perylo[3,2,1,12­

pqrab]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.725 500.838 500.838 ∞

100 120.708 363.606 868.168 −50.456 527.820 575.277 −300.488 

200 252.756 485.712 646.139 −32.085 513.554 628.429 −164.125 

250 328.209 550.169 620.458 −17.572 506.836 657.922 −137.463 

298.15 401.489 614.260 614.260 0.000 500.838 687.581 −120.459 

300 404.270 616.752 614.267 0.745 500.615 688.737 −119.917 

350 477.430 684.619 619.460 22.806 495.069 720.542 −107.533 

400 545.397 752.874 631.871 48.401 490.241 753.079 −98.340 

450 607.074 820.738 649.093 77.240 486.040 786.192 −91.257 

500 662.260 887.611 669.611 109.000 482.372 819.768 −85.639 

600 754.745 1016.869 716.809 180.036 476.324 887.845 −77.292 

700 827.598 1138.903 768.482 259.295 471.797 956.818 −71.397 

800 885.653 1253.345 822.015 345.064 468.627 1026.326 −67.011 

900 932.614 1360.465 875.958 436.057 466.639 1096.150 −63.618 

1000 971.126 1460.784 929.479 531.306 465.673 1166.155 −60.912 

1100 1003.073 1554.887 982.101 630.064 465.524 1236.229 −58.702 

1200 1029.825 1643.346 1033.557 731.747 466.049 1306.263 −56.859 

1300 1052.409 1726.693 1083.700 835.890 467.058 1376.246 −55.297 

1400 1071.610 1805.406 1132.466 942.117 468.412 1446.141 −53.955 

1500 1088.039 1879.914 1179.834 1050.120 470.036 1515.934 −52.788 

1600 1102.181 1950.597 1225.817 1159.648 471.786 1585.602 −51.764 

1700 1114.420 2017.793 1270.444 1270.493 473.590 1655.130 −50.855 

1800 1125.069 2081.799 1313.755 1382.479 475.367 1724.629 −50.046 

1900 1134.380 2142.884 1355.799 1495.462 477.088 1793.967 −49.319 

2000 1142.559 2201.282 1396.623 1609.318 478.697 1863.249 −48.662 

2100 1149.775 2257.206 1436.282 1723.942 480.107 1932.438 −48.066 

2200 1156.169 2310.844 1474.824 1839.245 481.321 2001.565 −47.522 

2300 1161.856 2362.366 1512.300 1955.152 482.338 2070.644 −47.025 

2400 1166.935 2411.923 1548.758 2071.596 483.074 2139.623 −46.567 

2500 1171.486 2459.654 1584.245 2188.521 483.549 2208.714 −46.148 

2600 1175.578 2505.681 1618.805 2305.878 483.722 2277.650 −45.758 

2700 1179.269 2550.119 1652.480 2423.623 483.599 2346.679 −45.398 

2800 1182.609 2593.067 1685.310 2541.720 483.152 2415.737 −45.065 

2900 1185.640 2634.620 1717.332 2660.135 482.347 2484.756 −44.754 

3000 1188.398 2674.862 1748.583 2778.839 481.239 2553.842 −44.465 

3100 1190.914 2713.871 1779.095 2897.806 479.734 2622.872 −44.194 

3200 1193.216 2751.718 1808.901 3017.015 477.886 2692.049 −43.942 

3300 1195.326 2788.468 1838.031 3136.443 475.675 2761.340 −43.707 

3400 1197.265 2824.181 1866.513 3256.074 473.064 2830.592 −43.486 

3500 1199.051 2858.913 1894.373 3375.891 470.063 2899.905 −43.278 

3600 1200.698 2892.715 1921.637 3495.880 466.700 2969.423 −43.084 

3700 1202.222 2925.634 1948.329 3616.027 462.934 3039.052 −42.903 

3800 1203.633 2957.714 1974.472 3736.320 458.740 3108.723 −42.731 

3900 1204.943 2988.996 2000.086 3856.750 454.164 3178.438 −42.570 

4000 1206.160 3019.518 2025.192 3977.306 449.188 3248.450 −42.420 

4100 1207.294 3049.316 2049.809 4097.979 443.769 3318.502 −42.277 

4200 1208.351 3078.421 2073.954 4218.762 437.942 3388.680 −42.144 

4300 1209.338 3106.866 2097.646 4339.647 431.691 3458.890 −42.016 

4400 1210.262 3134.679 2120.900 4460.628 425.025 3529.362 −41.898 

4500 1211.127 3161.887 2143.732 4581.697 417.965 3600.056 −41.788 

4600 1211.938 3188.515 2166.156 4702.851 410.445 3670.930 −41.684 

4700 1212.700 3214.587 2188.187 4824.083 402.485 3741.829 −41.585 

4800 1213.417 3240.126 2209.837 4945.390 394.139 3813.033 −41.493 

4900 1214.092 3265.153 2231.119 5066.765 385.319 3884.246 −41.406 

5000 1214.727 3289.688 2252.046 5188.207 376.138 3955.870 −41.326 

1189
 
3.587. Benzo[m]naphtho[8,1,2-abc]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 75449-99-9 

Point Group: Cs 

Length: 15.93 Å 

Width: 11.64 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.368 

Cartesian coordinates:

C 1.2139 -2.9751 0.0000 C -0.6872 4.2586 0.0000 H 1.8389 -3.8814 0.0000

C -0.1586 -3.0746 0.0000 C -2.4157 -2.0243 0.0000 H -0.6508 -4.0596 0.0000

C -0.9661 -1.9217 0.0000 C -5.2207 -2.1855 0.0000 H -3.3446 3.7807 0.0000

C -0.3529 -0.6590 0.0000 C -4.4504 -3.3396 0.0000 H 4.7707 2.2165 0.0000

C 1.0624 -0.5556 0.0000 C -3.0620 -3.2627 0.0000 H 3.3670 4.2690 0.0000

C 1.8492 -1.7183 0.0000 C -3.1940 -0.8444 0.0000 H 1.1582 5.3353 0.0000

C -1.1575 0.5372 0.0000 C -2.5600 0.4435 0.0000 H -1.3170 5.1558 0.0000

C -2.7327 2.8702 0.0000 C -3.3486 1.6210 0.0000 H -6.3145 -2.2526 0.0000

C 1.6904 0.7417 0.0000 C -4.7857 1.4970 0.0000 H -4.9379 -4.3203 0.0000

C 3.0865 0.8578 0.0000 C -5.3819 0.2842 0.0000 H -2.4521 -4.1792 0.0000

C 3.6722 2.1432 0.0000 C -4.6036 -0.9296 0.0000 H -5.3800 2.4181 0.0000

C 2.8982 3.2784 0.0000 C 3.9053 -0.3400 0.0000 H -6.4742 0.1925 0.0000

C -1.3361 2.9757 0.0000 C 3.2962 -1.6073 0.0000 H 3.6213 -3.7461 0.0000

C -0.5429 1.8066 0.0000 C 4.1080 -2.7587 0.0000 H 6.1038 -3.5567 0.0000

C 0.8878 1.9137 0.0000 C 5.4828 -2.6551 0.0000 H 7.1815 -1.3144 0.0000

C 1.4906 3.1820 0.0000 C 6.0895 -1.3928 0.0000 H 5.7784 0.7423 0.0000

C 0.6644 4.3567 0.0000 C 5.3115 -0.2546 0.0000

1190
 
Table 3.587: Table of thermodynamic data as a function of temperature for Benzo[m]naphtho[8,1,2­

abc]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.522 475.091 475.091 ∞

100 119.725 365.666 869.274 −50.361 502.169 549.420 −286.982 

200 252.346 487.236 647.554 −32.064 487.830 602.399 −157.327 

250 328.012 551.627 621.887 −17.565 481.096 631.819 −132.009 

298.15 401.375 615.692 615.692 0.000 475.091 661.408 −115.874 

300 404.157 618.183 615.699 0.745 474.869 662.561 −115.360 

350 477.330 686.035 620.891 22.800 469.318 694.295 −103.616 

400 545.282 754.275 633.299 48.390 464.484 726.762 −94.903 

450 606.941 822.124 650.517 77.223 460.277 759.805 −88.194 

500 662.117 888.983 671.031 108.976 456.602 793.312 −82.875 

600 754.615 1018.215 718.218 179.998 450.539 861.253 −74.977 

700 827.512 1140.232 769.881 259.246 446.002 930.092 −69.403 

800 885.620 1254.666 823.405 345.009 442.826 999.468 −65.257 

900 932.631 1361.786 877.340 436.001 440.837 1069.160 −62.051 

1000 971.185 1462.109 930.855 531.254 439.875 1139.033 −59.496 

1100 1003.162 1556.218 983.473 630.020 439.733 1208.974 −57.408 

1200 1029.937 1644.686 1034.925 731.713 440.269 1278.874 −55.667 

1300 1052.535 1728.043 1085.067 835.868 441.290 1348.723 −54.191 

1400 1071.744 1806.766 1133.832 942.108 442.657 1418.483 −52.923 

1500 1088.177 1881.283 1181.200 1050.125 444.294 1488.139 −51.821 

1600 1102.319 1951.975 1227.183 1159.667 446.058 1557.669 −50.852 

1700 1114.557 2019.179 1271.811 1270.525 447.876 1627.060 −49.992 

1800 1125.202 2083.193 1315.124 1382.525 449.666 1696.420 −49.228 

1900 1134.509 2144.285 1357.169 1495.521 451.400 1765.617 −48.539 

2000 1142.683 2202.690 1397.995 1609.389 453.023 1834.759 −47.918 

2100 1149.894 2258.620 1437.655 1724.025 454.445 1903.807 −47.354 

2200 1156.282 2312.263 1476.199 1839.340 455.670 1972.792 −46.839 

2300 1161.965 2363.790 1513.677 1955.258 456.698 2041.730 −46.368 

2400 1167.038 2413.352 1550.138 2071.713 457.445 2110.566 −45.934 

2500 1171.584 2461.086 1585.627 2188.648 457.930 2179.514 −45.538 

2600 1175.671 2507.118 1620.189 2306.015 458.112 2248.307 −45.168 

2700 1179.358 2551.558 1653.866 2423.769 457.999 2317.191 −44.828 

2800 1182.694 2594.510 1686.698 2541.875 457.560 2386.105 −44.512 

2900 1185.721 2636.066 1718.722 2660.298 456.763 2454.980 −44.218 

3000 1188.475 2676.311 1749.974 2779.010 455.663 2523.921 −43.944 

3100 1190.988 2715.322 1780.488 2897.985 454.166 2592.806 −43.688 

3200 1193.286 2753.171 1810.296 3017.200 452.325 2661.838 −43.449 

3300 1195.393 2789.923 1839.428 3136.635 450.121 2730.984 −43.227 

3400 1197.329 2825.639 1867.911 3256.273 447.516 2800.090 −43.017 

3500 1199.111 2860.372 1895.773 3376.096 444.521 2869.257 −42.820 

3600 1200.756 2894.176 1923.039 3496.091 441.164 2938.629 −42.638 

3700 1202.277 2927.096 1949.733 3616.243 437.405 3008.112 −42.466 

3800 1203.686 2959.178 1975.877 3736.542 433.216 3077.637 −42.304 

3900 1204.993 2990.461 2001.493 3856.977 428.644 3147.205 −42.151 

4000 1206.209 3020.984 2026.600 3977.538 423.673 3217.071 −42.010 

4100 1207.340 3050.783 2051.218 4098.216 418.259 3286.976 −41.876 

4200 1208.395 3079.890 2075.365 4219.003 412.437 3357.007 −41.750 

4300 1209.381 3108.336 2099.058 4339.893 406.190 3427.071 −41.630 

4400 1210.303 3136.149 2122.314 4460.877 399.529 3497.396 −41.519 

4500 1211.166 3163.358 2145.147 4581.951 392.473 3567.942 −41.415 

4600 1211.976 3189.987 2167.572 4703.109 384.956 3638.669 −41.318 

4700 1212.737 3216.060 2189.604 4824.345 377.000 3709.421 −41.225 

4800 1213.452 3241.600 2211.255 4945.655 368.658 3780.478 −41.139 

4900 1214.125 3266.628 2232.539 5067.034 359.841 3851.544 −41.057 

5000 1214.760 3291.163 2253.467 5188.479 350.664 3923.020 −40.983 

1191
 
3.588. Phenanthro[10,1,2-abc]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 75459-01-7 

Point Group: Cs 

Length: 16.55 Å 

Width: 11.66 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.420 

Cartesian coordinates:

C -0.4520 -3.3696 0.0000 C -2.0238 2.9204 0.0000 H -0.3942 -4.4651 0.0000

C -0.5929 -0.5591 0.0000 C -3.3154 3.5415 0.0000 H 1.3175 3.6579 0.0000

C -0.6648 0.8824 0.0000 C -4.4503 2.7945 0.0000 H -0.9046 4.7779 0.0000

C 0.5000 1.6561 0.0000 C 1.8037 1.0054 0.0000 H -5.0581 -3.4666 0.0000

C 0.3902 3.0640 0.0000 C 2.9696 1.7370 0.0000 H -2.8485 -4.5941 0.0000

C -0.8367 3.6840 0.0000 C 3.1089 -1.0753 0.0000 H -6.5378 1.0714 0.0000

C -1.6992 -2.7419 0.0000 C 1.8701 -0.4258 0.0000 H -6.3969 -1.4061 0.0000

C -1.7718 -1.3278 0.0000 C 0.6614 -1.1995 0.0000 H -3.3636 4.6365 0.0000

C -4.1293 -2.8846 0.0000 C 0.7244 -2.6147 0.0000 H -5.4371 3.2714 0.0000

C -2.9217 -3.5004 0.0000 C 2.0128 -3.2490 0.0000 H 2.9196 2.8381 0.0000

C -4.2284 -1.4517 0.0000 C 3.1486 -2.5103 0.0000 H 2.0529 -4.3443 0.0000

C -3.0553 -0.6862 0.0000 C 4.2362 1.1005 0.0000 H 4.1399 -2.9895 0.0000

C -5.5625 0.5713 0.0000 C 4.3160 -0.3071 0.0000 H 5.6460 -2.0201 0.0000

C -5.4845 -0.7986 0.0000 C 5.5970 -0.9205 0.0000 H 7.7215 -0.6383 0.0000

C -4.3882 1.3631 0.0000 C 6.7360 -0.1612 0.0000 H 7.5761 1.8384 0.0000

C -3.1343 0.7332 0.0000 C 6.6531 1.2495 0.0000 H 5.3585 2.9620 0.0000

C -1.9355 1.5168 0.0000 C 5.4322 1.8685 0.0000

1192
 
Table 3.588: Table of thermodynamic data as a function of temperature for Phenanthro[10,1,2­

abc]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.447 478.525 478.525 ∞

100 118.839 363.688 867.501 −50.381 505.582 553.031 −288.868 

200 252.523 484.943 645.559 −32.123 491.203 606.232 −158.328 

250 328.658 549.427 619.841 −17.604 484.491 635.764 −132.833 

298.15 402.296 613.631 613.631 0.000 478.525 665.456 −116.583 

300 405.085 616.128 613.639 0.747 478.304 666.613 −116.065 

350 478.386 684.134 618.842 22.852 472.803 698.446 −104.235 

400 546.367 752.518 631.278 48.496 468.023 731.004 −95.457 

450 608.003 820.494 648.533 77.383 463.869 764.131 −88.696 

500 663.130 887.463 669.088 109.188 460.246 797.717 −83.335 

600 755.518 1016.870 716.361 180.305 454.280 865.801 −75.373 

700 828.318 1139.019 768.106 259.639 449.827 934.767 −69.752 

800 886.349 1253.555 821.707 345.478 446.729 1004.259 −65.570 

900 933.298 1360.756 875.712 436.540 444.809 1074.058 −62.335 

1000 971.799 1461.147 929.290 531.857 443.912 1144.031 −59.757 

1100 1003.730 1555.313 981.966 630.682 443.828 1214.065 −57.650 

1200 1030.461 1643.828 1033.470 732.430 444.419 1284.053 −55.892 

1300 1053.020 1727.225 1083.660 836.635 445.490 1353.986 −54.403 

1400 1072.193 1805.983 1132.468 942.921 446.904 1423.826 −53.122 

1500 1088.593 1880.530 1179.876 1050.981 448.584 1493.559 −52.009 

1600 1102.704 1951.248 1225.896 1160.564 450.388 1563.163 −51.031 

1700 1114.914 2018.474 1270.557 1271.459 452.244 1632.625 −50.163 

1800 1125.534 2082.508 1313.901 1383.493 454.068 1702.054 −49.391 

1900 1134.817 2143.617 1355.974 1496.521 455.834 1771.320 −48.696 

2000 1142.969 2202.037 1396.828 1610.419 457.486 1840.527 −48.069 

2100 1150.161 2257.981 1436.512 1725.083 458.936 1909.640 −47.499 

2200 1156.531 2311.636 1475.080 1840.424 460.187 1978.688 −46.979 

2300 1162.197 2363.173 1512.579 1956.366 461.239 2047.688 −46.504 

2400 1167.256 2412.745 1549.060 2072.843 462.008 2116.585 −46.065 

2500 1171.788 2460.488 1584.568 2189.799 462.514 2185.594 −45.665 

2600 1175.863 2506.527 1619.148 2307.185 462.716 2254.446 −45.291 

2700 1179.538 2550.975 1652.842 2424.959 462.621 2323.389 −44.948 

2800 1182.863 2593.933 1685.690 2543.081 462.200 2392.361 −44.629 

2900 1185.880 2635.495 1717.729 2661.521 461.420 2461.293 −44.332 

3000 1188.625 2675.745 1748.995 2780.248 460.335 2530.291 −44.055 

3100 1191.130 2714.761 1779.523 2899.238 458.853 2599.232 −43.796 

3200 1193.420 2752.614 1809.344 3018.467 457.026 2668.320 −43.555 

3300 1195.520 2789.371 1838.487 3137.916 454.834 2737.522 −43.330 

3400 1197.449 2825.089 1866.982 3257.565 452.242 2806.683 −43.119 

3500 1199.226 2859.827 1894.855 3377.400 449.259 2875.905 −42.920 

3600 1200.865 2893.633 1922.131 3497.406 445.913 2945.331 −42.735 

3700 1202.381 2926.556 1948.835 3617.569 442.164 3014.868 −42.561 

3800 1203.785 2958.641 1974.989 3737.878 437.985 3084.447 −42.398 

3900 1205.088 2989.927 2000.613 3858.323 433.424 3154.069 −42.243 

4000 1206.299 3020.452 2025.729 3978.893 428.462 3223.988 −42.100 

4100 1207.426 3050.253 2050.356 4099.580 423.057 3293.946 −41.965 

4200 1208.478 3079.362 2074.510 4220.376 417.242 3364.030 −41.837 

4300 1209.460 3107.810 2098.211 4341.273 411.004 3434.147 −41.716 

4400 1210.378 3135.625 2121.474 4462.265 404.350 3504.524 −41.603 

4500 1211.239 3162.835 2144.314 4583.347 397.302 3575.123 −41.498 

4600 1212.046 3189.466 2166.746 4704.511 389.792 3645.902 −41.400 

4700 1212.804 3215.541 2188.785 4825.754 381.843 3716.706 −41.306 

4800 1213.516 3241.082 2210.442 4947.071 373.508 3787.815 −41.219 

4900 1214.187 3266.111 2231.732 5068.456 364.697 3858.932 −41.136 

5000 1214.820 3290.647 2252.666 5189.907 355.526 3930.460 −41.060 

1193
 
3.589. Benzo[j]naphtho[8,1,2-abc]coronene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 75459-00-6 

Point Group: Cs 

Length: 16.55 Å 

Width: 11.66 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.419 

Cartesian coordinates:

C 2.3876 -2.9056 0.0000 C 0.4016 1.5876 0.0000 H 3.2933 -3.5316 0.0000

C 1.1492 -3.4701 0.0000 C -3.3535 1.2260 0.0000 H 1.0299 -4.5596 0.0000

C 1.4295 -0.6691 0.0000 C -4.5153 2.0088 0.0000 H -1.4092 -4.3214 0.0000

C 2.5570 -1.4884 0.0000 C -5.7690 1.4164 0.0000 H -0.5102 4.8907 0.0000

C -0.0231 -2.6544 0.0000 C -5.8967 0.0309 0.0000 H -2.7777 3.8575 0.0000

C 0.1215 -1.2506 0.0000 C -3.4763 -0.1812 0.0000 H 3.9564 3.2053 0.0000

C -1.3099 -3.2289 0.0000 C -4.7591 -0.7773 0.0000 H 1.9338 4.6533 0.0000

C -1.0325 -0.4280 0.0000 C -4.8657 -2.2175 0.0000 H -4.4140 3.1050 0.0000

C -2.0330 1.8230 0.0000 C -3.7664 -3.0008 0.0000 H -6.6664 2.0441 0.0000

C -0.9006 1.0057 0.0000 C -2.4399 -2.4283 0.0000 H -6.8915 -0.4288 0.0000

C -0.6267 3.8009 0.0000 C -2.3062 -1.0112 0.0000 H -5.8707 -2.6552 0.0000

C -1.8703 3.2337 0.0000 C 4.0111 0.5060 0.0000 H -3.8516 -4.0936 0.0000

C 1.5683 0.7618 0.0000 C 3.8731 -0.8947 0.0000 H 4.9154 -2.7933 0.0000

C 2.8362 1.3461 0.0000 C 5.0352 -1.6991 0.0000 H 7.1815 -1.7629 0.0000

C 2.9470 2.7659 0.0000 C 6.2872 -1.1313 0.0000 H 7.4253 0.7116 0.0000

C 1.8392 3.5614 0.0000 C 6.4250 0.2666 0.0000 H 5.4040 2.1645 0.0000

C 0.5369 2.9870 0.0000 C 5.3078 1.0679 0.0000

1194
 
Table 3.589: Table of thermodynamic data as a function of temperature for Benzo[j]naphtho[8,1,2­

abc]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.808 479.624 479.624 ∞

100 120.545 368.387 874.008 −50.562 506.500 553.480 −289.102 

200 253.363 490.581 651.450 −32.174 492.252 606.153 −158.308 

250 329.141 555.211 625.698 −17.622 485.572 635.399 −132.757 

298.15 402.586 619.482 619.482 0.000 479.624 664.810 −116.470 

300 405.370 621.981 619.490 0.747 479.403 665.957 −115.951 

350 478.583 690.023 624.696 22.864 473.914 697.496 −104.093 

400 546.533 758.432 637.138 48.517 469.143 729.759 −95.295 

450 608.159 826.426 654.400 77.412 464.998 762.590 −88.517 

500 663.280 893.411 674.962 109.224 461.382 795.879 −83.143 

600 755.642 1022.843 722.250 180.356 455.430 863.367 −75.161 

700 828.399 1145.008 774.009 259.700 450.988 931.735 −69.525 

800 886.381 1259.552 827.621 345.545 447.895 1000.627 −65.333 

900 933.285 1366.755 881.635 436.608 445.976 1069.826 −62.090 

1000 971.748 1467.142 935.221 531.921 445.075 1139.199 −59.504 

1100 1003.651 1561.302 987.902 630.739 444.985 1208.634 −57.392 

1200 1030.363 1649.809 1039.411 732.479 445.567 1278.024 −55.630 

1300 1052.909 1733.198 1089.603 836.673 446.627 1347.359 −54.136 

1400 1072.075 1811.947 1138.413 942.948 448.030 1416.602 −52.853 

1500 1088.471 1886.486 1185.822 1050.996 449.698 1485.739 −51.737 

1600 1102.582 1957.196 1231.842 1160.566 451.490 1554.748 −50.756 

1700 1114.793 2024.415 1276.503 1271.449 453.333 1623.616 −49.887 

1800 1125.416 2088.442 1319.847 1383.472 455.146 1692.451 −49.113 

1900 1134.703 2149.545 1361.919 1496.488 456.900 1761.124 −48.416 

2000 1142.859 2207.959 1402.772 1610.375 458.541 1829.739 −47.787 

2100 1150.055 2263.897 1442.455 1725.028 459.980 1898.259 −47.216 

2200 1156.430 2317.548 1481.021 1840.359 461.221 1966.716 −46.695 

2300 1162.101 2369.081 1518.519 1956.291 462.262 2035.125 −46.218 

2400 1167.164 2418.648 1554.999 2072.758 463.022 2103.432 −45.779 

2500 1171.701 2466.388 1590.505 2189.706 463.520 2171.851 −45.377 

2600 1175.779 2512.423 1625.084 2307.083 463.713 2240.113 −45.003 

2700 1179.459 2556.868 1658.776 2424.848 463.610 2308.466 −44.659 

2800 1182.788 2599.823 1691.622 2542.963 463.181 2376.849 −44.340 

2900 1185.808 2641.382 1723.660 2661.396 462.394 2445.192 −44.042 

3000 1188.557 2681.630 1754.925 2780.116 461.302 2513.602 −43.765 

3100 1191.065 2720.644 1785.451 2899.099 459.813 2581.954 −43.505 

3200 1193.358 2758.496 1815.270 3018.322 457.980 2650.454 −43.263 

3300 1195.461 2795.250 1844.412 3137.764 455.782 2719.067 −43.038 

3400 1197.393 2830.967 1872.906 3257.408 453.184 2787.641 −42.826 

3500 1199.172 2865.703 1900.778 3377.238 450.196 2856.276 −42.627 

3600 1200.814 2899.508 1928.053 3497.238 446.844 2925.114 −42.441 

3700 1202.332 2932.430 1954.755 3617.397 443.091 2994.064 −42.268 

3800 1203.738 2964.513 1980.907 3737.701 438.907 3063.055 −42.104 

3900 1205.043 2995.797 2006.531 3858.141 434.341 3132.090 −41.949 

4000 1206.256 3026.322 2031.645 3978.706 429.374 3201.422 −41.805 

4100 1207.385 3056.122 2056.271 4099.389 423.965 3270.793 −41.670 

4200 1208.438 3085.229 2080.424 4220.181 418.147 3340.291 −41.542 

4300 1209.422 3113.676 2104.124 4341.074 411.904 3409.820 −41.420 

4400 1210.342 3141.491 2127.386 4462.063 405.247 3479.611 −41.307 

4500 1211.204 3168.701 2150.225 4583.141 398.195 3549.623 −41.202 

4600 1212.012 3195.330 2172.656 4704.302 390.682 3619.816 −41.103 

4700 1212.771 3221.404 2194.693 4825.542 382.730 3690.033 −41.009 

4800 1213.485 3246.945 2216.350 4946.855 374.391 3760.556 −40.922 

4900 1214.157 3271.973 2237.639 5068.237 365.577 3831.087 −40.839 

5000 1214.790 3296.509 2258.572 5189.685 356.403 3902.029 −40.763 

1195
 
3.590. Benzo[pqr]dinaphtho[8,1,2-bcd:2'

,1',8'-lmn]perylene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 188-11-4 

Point Group: C2v 

Length: 15.94 Å 

Width: 10.41 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.531 

Cartesian coordinates:

C 2.8742 -1.6590 0.0000 C 1.4177 -1.6649 0.0000 H 3.0712 -3.8026 0.0000

C 3.6078 -2.8413 0.0000 C -0.7045 -0.4538 0.0000 H 5.5592 -3.7594 0.0000

C 5.0036 -2.8156 0.0000 C -1.4011 -1.6788 0.0000 H 6.7787 -1.5939 0.0000

C 5.6830 -1.6123 0.0000 C -1.4218 0.7967 0.0000 H 6.7535 0.8544 0.0000

C 3.5611 -0.4205 0.0000 C -0.7352 2.0178 0.0000 H 5.4907 2.9922 0.0000

C 4.9711 -0.4004 0.0000 C -1.4700 3.2245 0.0000 H 3.3592 4.1973 0.0000

C 5.6574 0.8617 0.0000 C -2.8432 3.2201 0.0000 H 0.8721 4.1836 0.0000

C 4.9682 2.0286 0.0000 C -2.8424 0.7887 0.0000 H -1.2297 -3.8293 0.0000

C 2.8344 0.8169 0.0000 C -3.5528 2.0002 0.0000 H 1.2676 -3.8169 0.0000

C 3.5327 2.0355 0.0000 C -4.9882 1.9790 0.0000 H -0.9138 4.1747 0.0000

C 2.8110 3.2483 0.0000 C -5.6658 0.8053 0.0000 H -3.4009 4.1636 0.0000

C 1.4378 3.2390 0.0000 C -3.5568 -0.4559 0.0000 H -5.5202 2.9373 0.0000

C 1.4138 0.8108 0.0000 C -4.9669 -0.4500 0.0000 H -6.7617 0.7870 0.0000

C 0.7150 2.0250 0.0000 C -5.6666 -1.6690 0.0000 H -6.7624 -1.6617 0.0000

C 0.7091 -0.4468 0.0000 C -4.9752 -2.8654 0.0000 H -5.5215 -3.8145 0.0000

C -0.6774 -2.8767 0.0000 C -3.5792 -2.8771 0.0000 H -3.0331 -3.8331 0.0000

C 0.7058 -2.8699 0.0000 C -2.8575 -1.6875 0.0000

1196
 
Table 3.590: Table of thermodynamic data 

Benzo[pqr]dinaphtho[8,1,2-bcd:2'

,1',8'-lmn]perylene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

118.729 

252.109 

328.148 

S ◦

0.0 

358.261 

479.347 

543.726 

− G◦−H◦(298 K) 

T

∞

861.327 

639.721 

614.040 

H◦(T) − H◦(Tr) 

−57.379 

−50.307 

−32.075 

−17.578 

Δf H◦

475.502 

502.633 

488.229 

481.493 

Δf G◦

475.502 

550.625 

604.376 

634.191 

log Kf

∞

−287.611 

−157.844 

−132.504 

298.15 401.778 607.839 607.839 0.000 475.502 664.159 −116.356 

300 

350 

400 

450 

500 

404.569 

477.930 

545.997 

607.719 

662.918 

610.333 

678.263 

746.592 

814.529 

881.472 

607.847 

613.044 

625.467 

642.707 

663.247 

0.746 

22.827 

48.450 

77.320 

109.113 

475.280 

469.754 

464.954 

460.784 

457.149 

665.327 

697.452 

730.305 

763.730 

797.614 

−115.841 

−104.087 

−95.366 

−88.650 

−83.324 

600 

700 

800 

900 

1000 

755.399 

828.241 

886.284 

933.231 

971.726 

1010.850 

1132.984 

1247.511 

1354.705 

1455.088 

710.492 

762.215 

815.797 

869.786 

923.352 

180.214 

259.538 

345.371 

436.427 

531.736 

451.166 

446.704 

443.598 

441.672 

440.768 

866.299 

935.868 

1005.964 

1076.368 

1146.946 

−75.416 

−69.834 

−65.681 

−62.469 

−59.909 

1100 

1200 

1300 

1400 

1500 

1003.651 

1030.378 

1052.935 

1072.107 

1088.508 

1549.247 

1637.755 

1721.145 

1799.896 

1874.438 

976.016 

1027.511 

1077.691 

1126.491 

1173.892 

630.553 

732.293 

836.490 

942.768 

1050.820 

440.677 

441.259 

442.322 

443.728 

445.399 

1217.587 

1288.182 

1358.722 

1429.170 

1499.512 

−57.817 

−56.072 

−54.593 

−53.322 

−52.217 

1600 

1700 

1800 

1900 

2000 

1102.621 

1114.833 

1125.456 

1134.742 

1142.898 

1945.150 

2012.371 

2076.401 

2137.506 

2195.922 

1219.904 

1264.559 

1307.897 

1349.965 

1390.813 

1160.393 

1271.280 

1383.307 

1496.327 

1610.218 

447.195 

449.042 

450.859 

452.617 

454.262 

1569.726 

1639.798 

1709.838 

1779.714 

1849.533 

−51.245 

−50.384 

−49.617 

−48.927 

−48.304 

2100 

2200 

2300 

2400 

2500 

1150.093 

1156.467 

1162.136 

1167.197 

1171.733 

2251.862 

2305.515 

2357.049 

2406.618 

2454.359 

1430.493 

1469.056 

1506.551 

1543.028 

1578.532 

1724.875 

1840.209 

1956.145 

2072.616 

2189.567 

455.704 

456.949 

457.994 

458.758 

459.258 

1919.257 

1988.918 

2058.530 

2128.039 

2197.661 

−47.738 

−47.222 

−46.750 

−46.315 

−45.917 

2600 

2700 

2800 

2900 

3000 

1175.810 

1179.488 

1182.816 

1185.835 

1188.583 

2500.396 

2544.842 

2587.798 

2629.358 

2669.607 

1613.109 

1646.799 

1679.643 

1711.679 

1742.943 

2306.947 

2424.715 

2542.833 

2661.268 

2779.991 

459.455 

459.355 

458.929 

458.144 

457.055 

2267.126 

2336.682 

2406.268 

2475.813 

2545.425 

−45.546 

−45.205 

−44.889 

−44.593 

−44.319 

3100 

3200 

3300 

3400 

3500 

1191.089 

1193.382 

1195.483 

1197.414 

1199.192 

2708.622 

2746.474 

2783.229 

2818.947 

2853.683 

1773.468 

1803.286 

1832.427 

1860.919 

1888.790 

2898.977 

3018.202 

3137.647 

3257.293 

3377.124 

455.568 

453.737 

451.542 

448.946 

445.960 

2614.980 

2684.682 

2754.498 

2824.273 

2894.110 

−44.061 

−43.822 

−43.599 

−43.389 

−43.191 

3600 

3700 

3800 

3900 

4000 

1200.833 

1202.350 

1203.756 

1205.060 

1206.272 

2887.488 

2920.411 

2952.494 

2983.779 

3014.304 

1916.064 

1942.766 

1968.917 

1994.540 

2019.654 

3497.127 

3617.287 

3737.593 

3858.035 

3978.602 

442.610 

438.859 

434.677 

430.112 

425.148 

2964.150 

3034.302 

3104.495 

3174.731 

3245.266 

−43.008 

−42.836 

−42.673 

−42.520 

−42.378 

4100 

4200 

4300 

4400 

4500 

1207.401 

1208.453 

1209.436 

1210.356 

1211.217 

3044.104 

3073.213 

3101.660 

3129.475 

3156.685 

2044.279 

2068.432 

2092.131 

2115.392 

2138.231 

4099.286 

4220.080 

4340.975 

4461.965 

4583.044 

419.740 

413.923 

407.682 

401.026 

393.975 

3315.839 

3386.538 

3457.269 

3528.261 

3599.475 

−42.243 

−42.117 

−41.997 

−41.885 

−41.781 

4600 

4700 

4800 

4900 

5000 

1212.025 

1212.784 

1213.497 

1214.169 

1214.802 

3183.315 

3209.389 

3234.930 

3259.958 

3284.494 

2160.661 

2182.698 

2204.355 

2225.643 

2246.575 

4704.206 

4825.447 

4946.762 

5068.145 

5189.594 

386.464 

378.513 

370.175 

361.363 

352.190 

3670.869 

3742.288 

3814.012 

3885.745 

3957.888 

−41.683 

−41.590 

−41.504 

−41.422 

−41.347 

1197
 
3.591. Naphtho[3,2,1,8,7-defgh]pyranthrene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 128345-71-1 

Point Group: Cs 

Length: 17.98 Å 

Width: 11.69 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.539 

Cartesian coordinates:

C 6.4708 -1.5081 0.0000 C 2.2163 -2.0443 0.0000 H 7.1470 -2.3692 0.0000

C 7.0135 -0.2044 0.0000 C 2.8074 -0.7485 0.0000 H 8.1011 -0.0784 0.0000

C 6.1864 0.8872 0.0000 C 1.9818 0.3867 0.0000 H 6.6003 1.9021 0.0000

C 5.1132 -1.6909 0.0000 C -4.4904 0.9173 0.0000 H 4.6746 -2.7006 0.0000

C 4.2315 -0.5795 0.0000 C -5.8752 0.7475 0.0000 H 4.3661 2.8567 0.0000

C 4.7750 0.7222 0.0000 C -6.4268 -0.5330 0.0000 H 2.1258 3.8439 0.0000

C 3.9191 1.8547 0.0000 C -5.6175 -1.6570 0.0000 H -0.1220 4.8398 0.0000

C 2.5506 1.7022 0.0000 C -3.6534 -0.2274 0.0000 H -2.5797 4.5659 0.0000

C 1.6707 2.8456 0.0000 C -4.2192 -1.5237 0.0000 H -4.5554 3.0979 0.0000

C 0.3180 2.6987 0.0000 C -3.3578 -2.6665 0.0000 H 2.8886 -2.9173 0.0000

C -0.5782 3.8428 0.0000 C -2.2357 -0.0727 0.0000 H -6.5315 1.6251 0.0000

C -1.9151 3.6940 0.0000 C -1.4068 -1.2097 0.0000 H -7.5160 -0.6486 0.0000

C -2.5364 2.3805 0.0000 C -1.9961 -2.5225 0.0000 H -6.0634 -2.6581 0.0000

C -3.8910 2.2249 0.0000 C -1.1035 -3.6664 0.0000 H -3.8137 -3.6642 0.0000

C -1.6648 1.2269 0.0000 C 0.2353 -3.5173 0.0000 H -1.5597 -4.6632 0.0000

C -0.2774 1.3789 0.0000 C 0.8533 -2.2053 0.0000 H 0.9000 -4.3890 0.0000

C 0.5641 0.2362 0.0000 C -0.0030 -1.0553 0.0000

1198
 
Table 3.591: Table of thermodynamic data as a function of temperature for Naphtho[3,2,1,8,7­

defgh]pyranthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.729 527.803 527.803 ∞

100 119.346 364.003 870.617 −50.661 554.580 601.998 −314.445 

200 254.083 486.009 647.454 −32.289 540.317 655.131 −171.099 

250 330.374 550.862 621.608 −17.686 533.687 684.601 −143.037 

298.15 404.004 615.369 615.369 0.000 527.803 714.216 −125.125 

300 406.791 617.877 615.377 0.750 527.585 715.370 −124.554 

350 479.978 686.138 620.601 22.938 522.168 747.109 −111.498 

400 547.800 754.725 633.081 48.658 517.463 779.561 −101.798 

450 609.269 822.860 650.389 77.612 513.377 812.574 −94.319 

500 664.244 889.954 671.002 109.476 509.814 846.039 −88.383 

600 756.387 1019.541 718.387 180.692 503.946 913.864 −79.557 

700 829.022 1141.811 770.234 260.104 499.571 982.557 −73.318 

800 886.942 1256.433 823.924 346.007 496.537 1051.765 −68.672 

900 933.813 1363.700 878.005 437.125 494.672 1121.272 −65.076 

1000 972.256 1464.141 931.651 532.490 493.823 1190.948 −62.207 

1100 1004.141 1558.349 984.387 631.358 493.784 1260.681 −59.864 

1200 1030.835 1646.898 1035.944 733.145 494.413 1330.364 −57.908 

1300 1053.362 1730.324 1086.180 837.386 495.520 1399.988 −56.251 

1400 1072.506 1809.106 1135.030 943.705 496.967 1469.517 −54.827 

1500 1088.881 1883.674 1182.477 1051.796 498.677 1538.937 −53.589 

1600 1102.970 1954.409 1228.531 1161.405 500.509 1608.225 −52.502 

1700 1115.159 2021.651 1273.224 1272.326 502.390 1677.370 −51.538 

1800 1125.760 2085.699 1316.596 1384.384 504.238 1746.481 −50.681 

1900 1135.027 2146.819 1358.696 1497.434 506.025 1815.427 −49.909 

2000 1143.164 2205.250 1399.574 1611.352 507.698 1884.314 −49.212 

2100 1150.342 2261.202 1439.281 1726.035 509.166 1953.105 −48.580 

2200 1156.700 2314.866 1477.869 1841.393 510.435 2021.831 −48.003 

2300 1162.355 2366.410 1515.388 1957.351 511.503 2090.507 −47.476 

2400 1167.403 2415.988 1551.887 2073.844 512.287 2159.080 −46.990 

2500 1171.926 2463.737 1587.412 2190.814 512.808 2227.764 −46.546 

2600 1175.992 2509.782 1622.007 2308.214 513.023 2296.291 −46.132 

2700 1179.659 2554.234 1655.716 2425.999 512.941 2364.909 −45.751 

2800 1182.977 2597.196 1688.577 2544.134 512.531 2433.554 −45.398 

2900 1185.988 2638.762 1720.629 2662.585 511.762 2502.160 −45.068 

3000 1188.727 2679.016 1751.908 2781.322 510.688 2570.831 −44.761 

3100 1191.225 2718.035 1782.448 2900.322 509.215 2639.445 −44.473 

3200 1193.511 2755.892 1812.279 3019.560 507.398 2708.205 −44.206 

3300 1195.606 2792.651 1841.433 3139.018 505.215 2777.079 −43.957 

3400 1197.531 2828.372 1869.938 3258.676 502.631 2845.912 −43.721 

3500 1199.303 2863.111 1897.820 3378.519 499.656 2914.806 −43.500 

3600 1200.939 2896.920 1925.106 3498.532 496.317 2983.903 −43.294 

3700 1202.451 2929.845 1951.818 3618.702 492.576 3053.112 −43.101 

3800 1203.851 2961.931 1977.979 3739.018 488.404 3122.361 −42.919 

3900 1205.151 2993.219 2003.612 3859.469 483.849 3191.654 −42.747 

4000 1206.359 3023.746 2028.735 3980.046 478.893 3261.244 −42.587 

4100 1207.484 3053.548 2053.368 4100.738 473.494 3330.872 −42.435 

4200 1208.533 3082.659 2077.530 4221.540 467.685 3400.627 −42.292 

4300 1209.513 3111.108 2101.237 4342.443 461.452 3470.414 −42.156 

4400 1210.429 3138.924 2124.506 4463.440 454.804 3540.461 −42.030 

4500 1211.288 3166.136 2147.352 4584.527 447.760 3610.730 −41.911 

4600 1212.093 3192.767 2169.790 4705.696 440.256 3681.179 −41.800 

4700 1212.849 3218.843 2191.834 4826.944 432.311 3751.652 −41.694 

4800 1213.560 3244.385 2213.497 4948.264 423.980 3822.431 −41.596 

4900 1214.229 3269.415 2234.792 5069.654 415.174 3893.218 −41.501 

5000 1214.859 3293.952 2255.730 5191.109 406.006 3964.416 −41.415 

1199
 
3.592. peri-Pentacenopentacene
 

Formula: C34H16 

Mass: 424.491 g/mol 

CAS Number: 74335-56-1 

Point Group: C2h 

Length: 17.73 Å 

Width: 9.554 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.856 

Cartesian coordinates:

C 6.7118 -0.1349 0.0000 C -4.3890 -1.4614 0.0000 H 7.6300 -0.7330 0.0000

C 6.8071 1.2766 0.0000 C -3.2228 -2.2431 0.0000 H 7.8010 1.7367 0.0000

C 5.6848 2.0568 0.0000 C -3.0219 0.5680 0.0000 H 5.7612 3.1501 0.0000

C 4.3890 1.4614 0.0000 C -1.8601 -0.2224 0.0000 H 3.3078 3.3367 0.0000

C 3.2228 2.2430 0.0000 C -1.9629 -1.6455 0.0000 H 0.8565 3.5196 0.0000

C 1.9629 1.6455 0.0000 C -0.7680 -2.4261 0.0000 H -1.5931 3.7009 0.0000

C 0.7680 2.4261 0.0000 C -0.5765 0.3943 0.0000 H -4.0430 3.8781 0.0000

C -0.4702 1.8287 0.0000 C 0.5766 -0.3942 0.0000 H -6.2652 2.7872 0.0000

C -1.6830 2.6075 0.0000 C 0.4702 -1.8286 0.0000 H -7.6301 0.7327 0.0000

C -2.9077 2.0105 0.0000 C 1.6829 -2.6074 0.0000 H -7.8011 -1.7366 0.0000

C -4.1356 2.7857 0.0000 C 1.8602 0.2224 0.0000 H -5.7610 -3.1502 0.0000

C -5.3440 2.1929 0.0000 C 3.0219 -0.5680 0.0000 H -3.3075 -3.3368 0.0000

C -5.4805 0.7486 0.0000 C 2.9077 -2.0105 0.0000 H -0.8562 -3.5196 0.0000

C -6.7117 0.1349 0.0000 C 4.1355 -2.7857 0.0000 H 1.5932 -3.7009 0.0000

C -6.8071 -1.2767 0.0000 C 5.3439 -2.1929 0.0000 H 4.0430 -3.8781 0.0000

C -5.6848 -2.0569 0.0000 C 5.4804 -0.7486 0.0000 H 6.2651 -2.7872 0.0000

C -4.2898 -0.0465 0.0000 C 4.2899 0.0465 0.0000

1200
 
Table 3.592: Table of thermodynamic data as a function of temperature for peri-Pentacenopentacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −57.618 557.259 557.259 ∞

100 117.846 356.280 863.096 −50.682 584.016 632.206 −330.224 

200 254.267 477.660 639.608 −32.390 569.672 686.156 −179.202 

250 331.464 542.656 613.672 −17.754 563.075 716.040 −149.605 

298.15 405.674 607.410 607.410 0.000 557.259 746.045 −130.701 

300 408.478 609.928 607.418 0.753 557.044 747.214 −130.099 

350 482.000 678.477 612.663 23.035 551.720 779.343 −116.308 

400 549.975 747.346 625.196 48.860 547.121 812.171 −106.056 

450 611.479 815.739 642.575 77.924 543.145 845.546 −98.146 

500 666.414 883.065 663.268 109.898 539.691 879.361 −91.864 

600 758.378 1013.033 710.828 181.323 534.032 947.855 −82.516 

700 830.793 1135.593 762.846 260.923 529.846 1017.184 −75.902 

800 888.504 1250.438 816.697 346.993 526.978 1087.002 −70.972 

900 935.191 1357.878 870.926 438.257 525.260 1157.100 −67.155 

1000 973.475 1458.456 924.704 533.752 524.541 1227.351 −64.109 

1100 1005.224 1552.773 977.560 632.735 524.616 1297.647 −61.619 

1200 1031.801 1641.412 1029.225 734.624 525.348 1367.882 −59.541 

1300 1054.227 1724.910 1079.559 838.957 526.546 1438.051 −57.780 

1400 1073.284 1803.753 1128.498 945.358 528.075 1508.118 −56.267 

1500 1089.584 1878.372 1176.024 1053.522 529.859 1578.071 −54.952 

1600 1103.607 1949.151 1222.152 1163.199 531.758 1647.887 −53.797 

1700 1115.738 2016.430 1266.912 1274.180 533.700 1717.556 −52.773 

1800 1126.289 2080.509 1310.346 1386.294 535.603 1787.188 −51.862 

1900 1135.511 2141.657 1352.502 1499.394 537.441 1856.651 −51.042 

2000 1143.609 2200.111 1393.432 1613.359 539.160 1926.053 −50.302 

2100 1150.752 2256.085 1433.188 1728.084 540.671 1995.357 −49.631 

2200 1157.079 2309.767 1471.820 1843.482 541.979 2064.593 −49.019 

2300 1162.705 2361.327 1509.381 1959.476 543.084 2133.779 −48.459 

2400 1167.728 2410.920 1545.919 2076.003 543.902 2202.859 −47.943 

2500 1172.229 2458.682 1581.480 2193.005 544.454 2272.050 −47.471 

2600 1176.274 2504.737 1616.109 2310.433 544.699 2341.082 −47.032 

2700 1179.923 2549.200 1649.850 2428.246 544.643 2410.203 −46.627 

2800 1183.224 2592.172 1682.741 2546.406 544.260 2479.352 −46.252 

2900 1186.220 2633.746 1714.821 2664.881 543.514 2548.459 −45.902 

3000 1188.945 2674.007 1746.127 2783.641 542.463 2617.631 −45.576 

3100 1191.431 2713.033 1776.691 2902.662 541.011 2686.746 −45.270 

3200 1193.704 2750.896 1806.546 3021.920 539.214 2756.006 −44.986 

3300 1195.789 2787.661 1835.723 3141.397 537.050 2825.379 −44.721 

3400 1197.704 2823.388 1864.249 3261.073 534.484 2894.711 −44.471 

3500 1199.467 2858.132 1892.151 3380.932 531.525 2964.103 −44.236 

3600 1201.094 2891.945 1919.456 3500.961 528.203 3033.698 −44.017 

3700 1202.598 2924.875 1946.186 3621.147 524.476 3103.404 −43.811 

3800 1203.992 2956.964 1972.365 3741.477 520.319 3173.150 −43.617 

3900 1205.285 2988.256 1998.014 3861.942 515.777 3242.939 −43.433 

4000 1206.487 3018.786 2023.153 3982.531 510.835 3313.026 −43.263 

4100 1207.606 3048.591 2047.802 4103.237 505.448 3383.150 −43.101 

4200 1208.649 3077.704 2071.978 4224.050 499.651 3453.400 −42.948 

4300 1209.624 3106.156 2095.699 4344.964 493.429 3523.682 −42.803 

4400 1210.536 3133.975 2118.982 4465.973 486.792 3594.225 −42.668 

4500 1211.389 3161.189 2141.840 4587.069 479.759 3664.988 −42.541 

4600 1212.190 3187.823 2164.291 4708.249 472.264 3735.932 −42.422 

4700 1212.942 3213.901 2186.346 4829.506 464.329 3806.900 −42.308 

4800 1213.649 3239.445 2208.021 4950.836 456.007 3878.172 −42.202 

4900 1214.315 3264.476 2229.326 5072.234 447.209 3949.453 −42.101 

5000 1214.942 3289.015 2250.276 5193.697 438.051 4021.145 −42.008 

1201
 
3.593. Benzo[a]pyranthrene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 191-12-8 

Point Group: Cs 

Length: 20.15 Å 

Width: 10.44 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.930 

Cartesian coordinates:

C 6.9317 -1.8534 0.0000 C -0.8451 -0.4714 0.0000 H 7.5216 1.5062 0.0000

C 7.6451 -0.6386 0.0000 C -1.5888 -1.6900 0.0000 H 4.9870 -2.7893 0.0000

C 6.9723 0.5578 0.0000 C -0.8687 -2.9464 0.0000 H 5.4381 2.7584 0.0000

C 5.5590 -1.8487 0.0000 C 0.4786 -2.9843 0.0000 H 3.3493 4.0412 0.0000

C 4.8409 -0.6292 0.0000 C 1.2645 -1.7686 0.0000 H 0.8745 4.1061 0.0000

C 5.5556 0.5843 0.0000 C 0.5802 -0.5148 0.0000 H -1.2849 2.9266 0.0000

C 4.8568 1.8280 0.0000 C -3.6599 -0.4163 0.0000 H 3.1848 -2.7582 0.0000

C 3.4875 1.8611 0.0000 C -2.9435 0.7901 0.0000 H -3.5534 -2.5821 0.0000

C 2.7605 3.1164 0.0000 C -3.6577 2.0326 0.0000 H -1.4594 -3.8699 0.0000

C 1.4147 3.1522 0.0000 C -5.0131 2.0659 0.0000 H 1.0175 -3.9388 0.0000

C 0.6270 1.9350 0.0000 C -5.1053 -0.3868 0.0000 H -3.0672 2.9617 0.0000

C -0.7453 1.9659 0.0000 C -5.7728 0.8510 0.0000 H -5.5536 3.0194 0.0000

C 1.3176 0.6787 0.0000 C -7.1857 0.8855 0.0000 H -7.6954 1.8557 0.0000

C 2.6424 -1.7988 0.0000 C -7.9084 -0.2839 0.0000 H -9.0030 -0.2591 0.0000

C 3.4010 -0.6027 0.0000 C -7.2450 -1.5239 0.0000 H -7.8319 -2.4483 0.0000

C 2.7381 0.6354 0.0000 C -5.8714 -1.5747 0.0000 H -5.3424 -2.5399 0.0000

C -1.5129 0.7664 0.0000 H 7.4823 -2.7997 0.0000

C -2.9652 -1.6502 0.0000 H 8.7398 -0.6596 0.0000

1202
 
Table 3.593: Table of thermodynamic data as a function of temperature for Benzo[a]pyranthrene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −61.042 532.974 532.974 ∞

100 131.040 379.523 911.835 −53.231 562.649 618.588 −323.110 

200 266.575 509.760 678.099 −33.668 546.882 680.830 −177.811 

250 344.380 577.550 651.173 −18.406 539.516 715.168 −149.423 

298.15 419.914 644.684 644.684 0.000 532.974 749.609 −131.326 

300 422.778 647.290 644.692 0.779 532.733 750.951 −130.749 

350 498.051 718.173 650.118 23.819 526.717 787.810 −117.572 

400 567.850 789.304 663.072 50.493 521.510 825.463 −107.792 

450 631.106 859.905 681.028 80.495 517.011 863.733 −100.257 

500 687.669 929.384 702.401 113.491 513.118 902.496 −94.281 

600 782.511 1063.489 751.506 187.189 506.803 980.998 −85.402 

700 857.416 1189.960 805.203 269.330 502.219 1060.424 −79.128 

800 917.343 1308.507 860.789 358.175 499.173 1140.380 −74.458 

900 966.033 1419.462 916.767 452.425 497.467 1220.627 −70.842 

1000 1006.131 1523.385 972.289 551.096 496.920 1301.017 −67.957 

1100 1039.519 1620.892 1026.867 653.428 497.305 1381.427 −65.597 

1200 1067.569 1712.580 1080.228 758.822 498.463 1461.745 −63.627 

1300 1091.312 1798.994 1132.226 866.798 500.185 1541.955 −61.955 

1400 1111.544 1880.629 1182.795 976.968 502.318 1622.021 −60.517 

1500 1128.888 1957.924 1231.917 1089.011 504.773 1701.926 −59.265 

1600 1143.840 2031.270 1279.604 1202.666 507.399 1781.649 −58.164 

1700 1156.799 2101.013 1325.888 1317.713 510.112 1861.175 −57.186 

1800 1168.085 2167.460 1370.811 1433.970 512.825 1940.620 −56.314 

1900 1177.963 2230.886 1414.421 1551.283 515.504 2019.850 −55.528 

2000 1186.646 2291.533 1456.772 1669.523 518.088 2098.974 −54.818 

2100 1194.313 2349.619 1497.915 1788.578 520.484 2177.955 −54.173 

2200 1201.110 2405.339 1537.904 1908.356 522.692 2256.828 −53.583 

2300 1207.160 2458.866 1576.790 2028.776 524.711 2335.606 −53.042 

2400 1212.564 2510.359 1614.623 2149.767 526.453 2414.241 −52.544 

2500 1217.409 2559.958 1651.450 2271.270 527.936 2492.949 −52.086 

2600 1221.767 2607.792 1687.318 2393.232 529.117 2571.458 −51.660 

2700 1225.699 2653.977 1722.270 2515.609 530.001 2650.020 −51.267 

2800 1229.258 2698.618 1756.347 2638.360 530.559 2728.578 −50.901 

2900 1232.488 2741.812 1789.588 2761.450 530.755 2807.059 −50.560 

3000 1235.428 2783.645 1822.029 2884.848 530.644 2885.571 −50.241 

3100 1238.111 2824.199 1853.707 3008.527 530.131 2963.997 −49.942 

3200 1240.566 2863.547 1884.652 3132.462 529.269 3042.536 −49.663 

3300 1242.817 2901.756 1914.897 3256.633 528.035 3121.159 −49.403 

3400 1244.885 2938.889 1944.471 3381.020 526.396 3199.714 −49.157 

3500 1246.790 2975.003 1973.402 3505.605 524.358 3278.302 −48.925 

3600 1248.548 3010.151 2001.714 3630.373 521.949 3357.064 −48.709 

3700 1250.174 3044.382 2029.434 3755.310 519.130 3435.916 −48.505 

3800 1251.680 3077.743 2056.584 3880.404 515.871 3514.779 −48.313 

3900 1253.078 3110.274 2083.186 4005.642 512.221 3593.665 −48.131 

4000 1254.378 3142.016 2109.262 4131.016 508.160 3672.825 −47.961 

4100 1255.588 3173.005 2134.830 4256.515 503.646 3752.000 −47.800 

4200 1256.717 3203.275 2159.910 4382.131 498.713 3831.279 −47.648 

4300 1257.771 3232.859 2184.520 4507.856 493.344 3910.569 −47.503 

4400 1258.757 3261.786 2208.676 4633.683 487.550 3990.101 −47.368 

4500 1259.681 3290.084 2232.394 4759.605 481.350 4069.839 −47.240 

4600 1260.548 3317.780 2255.689 4885.617 474.678 4149.733 −47.121 

4700 1261.362 3344.898 2278.576 5011.713 467.553 4229.634 −47.006 

4800 1262.127 3371.462 2301.069 5137.888 460.033 4309.823 −46.899 

4900 1262.848 3397.494 2323.180 5264.137 452.026 4390.004 −46.797 

5000 1263.527 3423.014 2344.923 5390.456 443.648 4470.584 −46.703 

1203
 
3.594. Tetrabenzo[a,cd,f,lm]perylene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 109278-10-6 

Point Group: C2 

Length: 15.88 Å 

Width: 13.94 Å 

Breadth: 5.495 Å 

L/B Ratio: 1.139 

Cartesian coordinates:

C 4.4470 -1.1936 -0.0450 C -3.3161 -2.2527 -0.9679 H 4.9948 2.1554 0.0394

C 5.1415 0.0056 -0.0183 C -1.9673 -2.2813 -0.8743 H -1.4210 3.1438 1.2627

C 4.4443 1.2029 0.0173 C -1.2115 -1.1883 -0.3163 H -3.8779 3.0758 1.4169

C 3.0455 1.2176 0.0092 C -1.9139 -0.0034 0.0029 H -6.0149 1.9740 0.8452

C 3.0484 -1.2116 -0.0211 C 2.3295 -2.4722 0.0487 H -7.2460 -0.0024 -0.0169

C 2.3284 0.0022 -0.0034 C 0.9231 -2.4785 0.0660 H -6.0095 -1.9800 -0.8676

C -1.9730 2.2728 0.8835 C 0.2779 -3.7040 0.3227 H -3.8691 -3.0863 -1.4158

C -3.3223 2.2437 0.9693 C 0.9843 -4.8824 0.4636 H -1.4136 -3.1545 -1.2459

C -1.2140 1.1825 0.3242 C 2.3763 -4.8787 0.3591 H -0.8162 -3.7354 0.4165

C 0.1838 -1.2300 -0.0921 C 3.0366 -3.6826 0.1657 H 0.4536 -5.8199 0.6595

C 0.8809 0.0004 0.0010 C 0.9164 2.4795 -0.0592 H 2.9375 -5.8144 0.4474

C 0.1807 1.2287 0.0976 C 2.3228 2.4766 -0.0486 H 4.1359 -3.6659 0.1150

C -4.0658 1.1173 0.4752 C 3.0264 3.6898 -0.1594 H 4.1258 3.6760 -0.1137

C -5.4637 1.1047 0.4693 C 2.3622 4.8857 -0.3408 H 2.9205 5.8236 -0.4232

C -6.1509 -0.0029 -0.0120 C 0.9699 4.8863 -0.4408 H 0.4361 5.8239 -0.6275

C -5.4606 -1.1111 -0.4872 C 0.2672 3.7050 -0.3063 H -0.8272 3.7336 -0.3978

C -3.3501 -0.0038 -0.0008 H 4.9993 -2.1450 -0.0718

C -4.0627 -1.1249 -0.4816 H 6.2364 0.0068 -0.0251

1204
 
Table 3.594: Table of thermodynamic data as a function of temperature for Tetrabenzo[a,cd,f,lm]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −60.944 586.041 586.041 ∞

100 130.540 372.167 903.817 −53.165 615.782 672.456 −351.248 

200 266.268 502.183 670.345 −33.632 599.985 735.447 −192.075 

250 343.998 569.895 643.447 −18.388 592.601 770.166 −160.914 

298.15 419.575 636.964 636.964 0.000 586.041 804.977 −141.026 

300 422.443 639.568 636.972 0.779 585.799 806.334 −140.392 

350 497.863 710.409 642.394 23.805 579.770 843.580 −125.895 

400 567.841 781.527 655.342 50.474 574.558 881.621 −115.126 

450 631.258 852.137 673.293 80.479 570.062 920.280 −106.821 

500 687.942 921.638 694.664 113.487 566.180 959.431 −100.229 

600 782.895 1055.805 743.773 187.219 559.899 1038.705 −90.425 

700 857.784 1182.335 797.481 269.398 555.354 1118.896 −83.491 

800 917.636 1300.927 853.082 358.276 552.341 1199.612 −78.325 

900 966.235 1411.911 909.076 452.551 550.660 1280.616 −74.323 

1000 1006.247 1515.851 964.613 551.238 550.129 1361.760 −71.130 

1100 1039.563 1613.366 1019.204 653.578 550.522 1442.923 −68.517 

1200 1067.556 1705.054 1072.576 758.973 551.681 1523.993 −66.336 

1300 1091.258 1791.466 1124.584 866.946 553.399 1604.956 −64.487 

1400 1111.460 1873.096 1175.161 977.109 555.525 1685.775 −62.896 

1500 1128.783 1950.384 1224.289 1089.142 557.971 1766.434 −61.511 

1600 1143.722 2023.723 1271.982 1202.786 560.586 1846.911 −60.294 

1700 1156.672 2093.458 1318.270 1317.821 563.286 1927.192 −59.214 

1800 1167.954 2159.899 1363.196 1434.065 565.986 2007.393 −58.252 

1900 1177.830 2223.317 1406.809 1551.364 568.652 2087.379 −57.385 

2000 1186.514 2283.957 1449.162 1669.591 571.223 2167.260 −56.602 

2100 1194.183 2342.037 1490.307 1788.633 573.605 2246.999 −55.890 

2200 1200.983 2397.750 1530.296 1908.398 575.801 2326.631 −55.240 

2300 1207.036 2451.272 1569.183 2028.805 577.807 2406.169 −54.645 

2400 1212.444 2502.760 1607.016 2149.784 579.537 2485.563 −54.096 

2500 1217.293 2552.354 1643.844 2271.275 581.008 2565.031 −53.592 

2600 1221.656 2600.184 1679.712 2393.227 582.178 2644.301 −53.124 

2700 1225.592 2646.364 1714.663 2515.592 583.051 2723.624 −52.691 

2800 1229.155 2691.002 1748.740 2638.333 583.599 2802.944 −52.288 

2900 1232.390 2734.192 1781.981 2761.413 583.784 2882.186 −51.913 

3000 1235.334 2776.022 1814.422 2884.801 583.664 2961.461 −51.563 

3100 1238.022 2816.573 1846.098 3008.471 583.142 3040.648 −51.234 

3200 1240.480 2855.918 1877.044 3132.398 582.271 3119.951 −50.927 

3300 1242.734 2894.125 1907.288 3256.560 581.029 3199.336 −50.640 

3400 1244.806 2931.255 1936.861 3380.938 579.381 3278.655 −50.369 

3500 1246.715 2967.367 1965.791 3505.516 577.336 3358.006 −50.114 

3600 1248.476 3002.513 1994.103 3630.276 574.919 3437.532 −49.876 

3700 1250.105 3036.742 2021.822 3755.207 572.093 3517.148 −49.652 

3800 1251.614 3070.101 2048.971 3880.293 568.827 3596.775 −49.440 

3900 1253.014 3102.630 2075.572 4005.526 565.171 3676.425 −49.239 

4000 1254.316 3134.371 2101.647 4130.893 561.104 3756.350 −49.052 

4100 1255.529 3165.358 2127.215 4256.386 556.584 3836.289 −48.874 

4200 1256.660 3195.627 2152.294 4381.996 551.645 3916.333 −48.706 

4300 1257.717 3225.209 2176.903 4507.716 546.270 3996.387 −48.545 

4400 1258.705 3254.135 2201.058 4633.537 540.471 4076.685 −48.395 

4500 1259.631 3282.432 2224.776 4759.454 534.265 4157.188 −48.254 

4600 1260.499 3310.127 2248.070 4885.461 527.588 4237.847 −48.121 

4700 1261.315 3337.244 2270.957 5011.552 520.459 4318.513 −47.994 

4800 1262.082 3363.808 2293.449 5137.723 512.935 4399.468 −47.875 

4900 1262.804 3389.838 2315.559 5263.967 504.923 4480.415 −47.761 

5000 1263.485 3415.357 2337.301 5390.282 496.541 4561.760 −47.655 

1205
 
3.595. Dibenzo[fgh,pqr]trinaphthylene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 110789-63-4 

Point Group: C2v 

Length: 15.91 Å 

Width: 14.12 Å 

Breadth: 3.894 Å 

L/B Ratio: 1.126 

Cartesian coordinates:

C -3.9445 3.5008 0.0000 C 1.3024 -5.8126 0.0000 H -6.9903 1.9987 0.0000

C -5.3120 3.3683 0.0000 C 1.8648 -4.5556 0.0000 H -5.5565 -0.0412 0.0000

C -5.8991 2.0892 0.0000 C 0.5775 1.5333 0.0000 H -1.2576 3.4925 0.0000

C -5.1097 0.9647 0.0000 C 1.1551 2.7740 0.0000 H -4.4991 -1.4896 0.0000

C -3.1166 2.3533 0.0000 C 2.8039 0.4938 0.0000 H -3.0336 -3.5056 0.0000

C -3.7000 1.0744 0.0000 C 1.4074 0.3572 0.0000 H -1.9944 -4.9440 0.0000

C -1.6954 2.4808 0.0000 C 0.8229 -0.9434 0.0000 H -0.5348 -6.9574 0.0000

C -2.8457 -0.0872 0.0000 C 1.6426 -2.0756 0.0000 H 1.9394 -6.7030 0.0000

C -3.4026 -1.3909 0.0000 C 3.0513 -1.9138 0.0000 H 2.9588 -4.4347 0.0000

C -2.5980 -2.4947 0.0000 C 3.6145 -0.6694 0.0000 H 0.5206 3.6753 0.0000

C -1.1858 -2.3665 0.0000 C 2.5725 2.9383 0.0000 H 3.6835 -2.8149 0.0000

C -0.6137 -1.0911 0.0000 C 3.4039 1.8049 0.0000 H 4.7081 -0.5427 0.0000

C -0.8775 1.3837 0.0000 C 4.8065 1.9844 0.0000 H 5.4486 1.0904 0.0000

C -1.4506 0.0633 0.0000 C 5.3505 3.2460 0.0000 H 6.4373 3.3794 0.0000

C 1.0558 -3.3999 0.0000 C 4.5154 4.3788 0.0000 H 4.9645 5.3774 0.0000

C -0.3418 -3.5436 0.0000 C 3.1495 4.2303 0.0000 H 2.4928 5.1076 0.0000

C -0.8987 -4.8398 0.0000 H -3.4800 4.4934 0.0000

C -0.0923 -5.9560 0.0000 H -5.9549 4.2546 0.0000

1206
 
Table 3.595: Table of thermodynamic 

Dibenzo[fgh,pqr]trinaphthylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

135.170 

267.295 

343.933 

S ◦

0.0 

389.282 

521.318 

589.134 

− G◦−H◦(298 K) 

T

∞

923.646 

689.486 

662.601 

H◦(T) − H◦(Tr) 

−61.758 

−53.436 

−33.633 

−18.367 

Δf H◦

531.366 

560.836 

545.309 

537.948 

Δf G◦

531.366 

615.799 

676.944 

710.703 

log Kf

∞

−321.654 

−176.796 

−148.490 

298.15 418.809 656.127 656.127 0.000 531.366 744.589 −130.446 

300 

350 

400 

450 

500 

421.655 

496.604 

566.293 

629.551 

686.169 

658.726 

729.408 

800.337 

870.755 

940.072 

656.135 

661.546 

674.463 

692.369 

713.685 

0.777 

23.752 

50.349 

80.273 

113.194 

531.123 

525.042 

519.759 

515.182 

511.212 

745.910 

782.203 

819.298 

857.021 

895.246 

−129.872 

−116.735 

−106.987 

−99.478 

−93.524 

600 

700 

800 

900 

1000 

781.157 

856.187 

916.210 

964.974 

1005.138 

1073.916 

1200.189 

1318.578 

1429.403 

1533.219 

762.668 

816.245 

871.719 

927.594 

983.022 

186.749 

268.760 

357.488 

451.628 

550.197 

504.754 

500.042 

496.878 

495.062 

494.413 

972.694 

1051.087 

1130.028 

1209.275 

1288.676 

−84.679 

−78.431 

−73.782 

−70.183 

−67.312 

1100 

1200 

1300 

1400 

1500 

1038.585 

1066.692 

1090.491 

1110.777 

1128.172 

1630.634 

1722.243 

1808.589 

1890.165 

1967.409 

1037.514 

1090.796 

1142.722 

1193.224 

1242.285 

652.432 

757.736 

865.627 

975.717 

1087.687 

494.702 

495.769 

497.406 

499.460 

501.841 

1368.108 

1447.455 

1526.702 

1605.812 

1684.766 

−64.965 

−63.005 

−61.342 

−59.912 

−58.668 

1600 

1700 

1800 

1900 

2000 

1143.172 

1156.176 

1167.504 

1177.421 

1186.140 

2040.710 

2110.414 

2176.827 

2240.223 

2300.843 

1289.915 

1336.147 

1381.021 

1424.587 

1466.895 

1201.272 

1316.255 

1432.451 

1549.708 

1667.896 

504.397 

507.046 

509.699 

512.322 

514.853 

1763.542 

1842.127 

1920.633 

1998.928 

2077.119 

−57.573 

−56.601 

−55.734 

−54.953 

−54.248 

2100 

2200 

2300 

2400 

2500 

1193.840 

1200.668 

1206.746 

1212.176 

1217.044 

2358.905 

2414.603 

2468.112 

2519.587 

2569.171 

1507.999 

1547.951 

1586.802 

1624.603 

1661.400 

1786.902 

1906.635 

2027.011 

2147.962 

2269.428 

517.200 

519.363 

521.338 

523.041 

524.486 

2155.171 

2233.117 

2310.969 

2388.680 

2466.466 

−53.606 

−53.020 

−52.483 

−51.987 

−51.533 

2600 

2700 

2800 

2900 

3000 

1221.424 

1225.376 

1228.954 

1232.201 

1235.157 

2616.991 

2663.163 

2707.793 

2750.976 

2792.801 

1697.239 

1732.164 

1766.216 

1799.432 

1831.851 

2391.355 

2513.698 

2636.418 

2759.478 

2882.848 

525.631 

526.482 

527.009 

527.175 

527.036 

2544.055 

2621.697 

2699.338 

2776.901 

2854.498 

−51.110 

−50.719 

−50.356 

−50.016 

−49.700 

3100 

3200 

3300 

3400 

3500 

1237.855 

1240.323 

1242.587 

1244.667 

1246.583 

2833.346 

2872.686 

2910.888 

2948.014 

2984.122 

1863.507 

1894.432 

1924.658 

1954.213 

1983.125 

3006.501 

3130.412 

3254.559 

3378.923 

3503.486 

526.497 

525.610 

524.353 

522.691 

520.632 

2932.008 

3009.633 

3087.342 

3164.985 

3242.660 

−49.403 

−49.126 

−48.868 

−48.623 

−48.393 

3600 

3700 

3800 

3900 

4000 

1248.351 

1249.986 

1251.501 

1252.907 

1254.215 

3019.264 

3053.490 

3086.845 

3119.372 

3151.110 

2011.421 

2039.125 

2066.259 

2092.847 

2118.908 

3628.234 

3753.152 

3878.228 

4003.449 

4128.806 

518.203 

515.365 

512.087 

508.419 

504.342 

3320.511 

3398.452 

3476.404 

3554.381 

3632.631 

−48.178 

−47.977 

−47.786 

−47.605 

−47.436 

4100 

4200 

4300 

4400 

4500 

1255.432 

1256.567 

1257.628 

1258.620 

1259.550 

3182.095 

3212.361 

3241.942 

3270.865 

3299.161 

2144.463 

2169.531 

2194.128 

2218.272 

2241.978 

4254.289 

4379.889 

4505.600 

4631.413 

4757.322 

499.812 

494.864 

489.480 

483.672 

477.458 

3710.896 

3789.266 

3867.648 

3946.272 

4025.102 

−47.276 

−47.125 

−46.982 

−46.847 

−46.721 

4600 

4700 

4800 

4900 

5000 

1260.421 

1261.240 

1262.010 

1262.735 

1263.419 

3326.854 

3353.970 

3380.531 

3406.560 

3432.078 

2265.262 

2288.139 

2310.621 

2332.723 

2354.455 

4883.321 

5009.404 

5135.567 

5261.805 

5388.113 

470.773 

463.637 

456.104 

448.086 

439.697 

4104.088 

4183.082 

4262.365 

4341.639 

4421.312 

−46.602 

−46.489 

−46.383 

−46.281 

−46.188 

1207
 
3.596. Tetrabenzo[a,cd,j,lm]perylene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 191-53-7 

Point Group: C2 

Length: 14.35 Å 

Width: 11.29 Å 

Breadth: 6.087 Å 

L/B Ratio: 1.271 

Cartesian coordinates:

C 4.9494 -1.1235 0.4691 C -3.7289 0.5055 0.2001 H 3.8877 -4.2852 1.1419

C 5.0067 -2.4716 0.8139 C -4.9495 1.1231 0.4694 H 1.4591 -4.4441 0.9663

C 3.8458 -3.2215 0.8819 C -5.0070 2.4712 0.8142 H -0.7214 -3.4037 0.5114

C 2.6054 -2.6209 0.6227 C -3.8462 3.2213 0.8818 H -1.4208 -3.2684 -1.1911

C 1.3912 -3.3833 0.6985 C -2.5321 1.2510 0.2963 H -3.5048 -4.4454 -1.7675

C 0.1966 -2.8027 0.4515 C -2.6057 2.6210 0.6223 H -5.7143 -3.3902 -1.3080

C 0.0724 -1.4021 0.1385 C -1.3917 3.3835 0.6978 H -5.8059 -1.0850 -0.3664

C 1.2519 -0.6165 0.1049 C -0.1970 2.8030 0.4509 H -5.8755 0.5329 0.3934

C 1.1822 0.7853 -0.0649 C -0.0724 1.4024 0.1383 H -5.9755 2.9364 1.0248

C 3.7289 -0.5058 0.1998 C -1.2520 0.6168 0.1048 H -3.8882 4.2852 1.1412

C 2.5319 -1.2510 0.2965 C 3.6585 0.8792 -0.2353 H -1.4597 4.4445 0.9648

C -1.1823 -0.7850 -0.0647 C 2.4075 1.5015 -0.4082 H 0.7207 3.4046 0.5101

C -3.6584 -0.8795 -0.2350 C 2.3860 2.7825 -0.9903 H 1.4216 3.2697 -1.1896

C -2.4073 -1.5015 -0.4079 C 3.5522 3.4493 -1.3149 H 3.5059 4.4462 -1.7655

C -2.3854 -2.7820 -0.9909 C 4.7907 2.8539 -1.0696 H 5.7150 3.3901 -1.3070

C -3.5515 -3.4490 -1.3159 C 4.8381 1.5783 -0.5430 H 5.8060 1.0844 -0.3662

C -4.7901 -2.8541 -1.0700 H 5.8755 -0.5334 0.3930

C -4.8378 -1.5788 -0.5429 H 5.9751 -2.9369 1.0248

1208
 
Table 3.596: Table of thermodynamic data as a function of temperature for Tetrabenzo[a,cd,j,lm]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −61.030 575.059 575.059 ∞

100 130.992 370.820 903.446 −53.263 604.703 661.512 −345.531 

200 266.785 501.213 669.589 −33.675 588.960 724.617 −189.247 

250 344.431 569.030 642.659 −18.407 581.600 759.382 −158.661 

298.15 419.947 636.170 636.170 0.000 575.059 794.232 −139.143 

300 422.813 638.776 636.178 0.780 574.818 795.590 −138.522 

350 498.186 709.671 641.605 23.823 568.806 832.875 −124.297 

400 568.127 780.829 654.562 50.507 563.609 870.952 −113.732 

450 631.513 851.471 672.524 80.526 559.127 909.645 −105.587 

500 688.170 920.998 693.906 113.546 555.257 948.829 −99.121 

600 783.083 1055.202 743.038 187.299 548.997 1028.165 −89.508 

700 857.947 1181.760 796.767 269.495 544.469 1108.414 −82.709 

800 917.783 1300.372 852.387 358.389 541.472 1189.187 −77.644 

900 966.369 1411.372 908.397 452.677 539.805 1270.245 −73.722 

1000 1006.372 1515.326 963.949 551.377 539.287 1351.443 −70.591 

1100 1039.680 1612.853 1018.553 653.729 539.692 1432.658 −68.030 

1200 1067.666 1704.551 1071.938 759.136 540.862 1513.778 −65.892 

1300 1091.360 1790.971 1123.956 867.120 542.591 1594.791 −64.078 

1400 1111.556 1872.608 1174.543 977.292 544.727 1675.659 −62.518 

1500 1128.873 1949.903 1223.680 1089.335 547.182 1756.366 −61.161 

1600 1143.805 2023.247 1271.381 1202.987 549.805 1836.891 −59.967 

1700 1156.750 2092.988 1317.676 1318.030 552.514 1917.220 −58.908 

1800 1168.027 2159.432 1362.609 1434.281 555.222 1997.468 −57.964 

1900 1177.898 2222.855 1406.229 1551.588 557.895 2077.500 −57.113 

2000 1186.578 2283.498 1448.588 1669.821 560.472 2157.427 −56.345 

2100 1194.242 2341.581 1489.738 1788.870 562.860 2237.212 −55.646 

2200 1201.039 2397.297 1529.733 1908.641 565.062 2316.889 −55.009 

2300 1207.088 2450.821 1568.624 2029.053 567.073 2396.472 −54.424 

2400 1212.493 2502.311 1606.462 2150.037 568.808 2475.911 −53.886 

2500 1217.339 2551.907 1643.294 2271.533 570.284 2555.424 −53.392 

2600 1221.699 2599.739 1679.166 2393.489 571.458 2634.739 −52.931 

2700 1225.633 2645.921 1714.121 2515.859 572.336 2714.106 −52.506 

2800 1229.194 2690.560 1748.201 2638.603 572.887 2793.470 −52.112 

2900 1232.426 2733.751 1781.445 2761.686 573.077 2872.757 −51.743 

3000 1235.369 2775.583 1813.890 2885.079 572.960 2952.075 −51.399 

3100 1238.054 2816.134 1845.569 3008.752 572.441 3031.307 −51.076 

3200 1240.511 2855.480 1876.517 3132.682 571.573 3110.653 −50.775 

3300 1242.763 2893.688 1906.765 3256.847 570.334 3190.082 −50.494 

3400 1244.834 2930.819 1936.340 3381.228 568.690 3269.444 −50.228 

3500 1246.741 2966.932 1965.272 3505.808 566.647 3348.839 −49.978 

3600 1248.501 3002.079 1993.587 3630.572 564.233 3428.408 −49.744 

3700 1250.128 3036.309 2021.308 3755.504 561.409 3508.068 −49.524 

3800 1251.636 3069.668 2048.459 3880.593 558.146 3587.738 −49.316 

3900 1253.036 3102.198 2075.063 4005.828 554.491 3667.432 −49.119 

4000 1254.337 3133.939 2101.139 4131.197 550.426 3747.400 −48.935 

4100 1255.549 3164.927 2126.709 4256.692 545.908 3827.382 −48.760 

4200 1256.679 3195.196 2151.790 4382.304 540.971 3907.469 −48.595 

4300 1257.735 3224.779 2176.401 4508.025 535.599 3987.567 −48.438 

4400 1258.722 3253.705 2200.557 4633.849 529.801 4067.907 −48.291 

4500 1259.647 3282.002 2224.276 4759.768 523.597 4148.453 −48.153 

4600 1260.515 3309.698 2247.572 4885.776 516.922 4229.155 −48.023 

4700 1261.330 3336.815 2270.460 5011.869 509.794 4309.864 −47.898 

4800 1262.097 3363.379 2292.954 5138.041 502.271 4390.862 −47.781 

4900 1262.818 3389.410 2315.066 5264.287 494.261 4471.851 −47.670 

5000 1263.498 3414.929 2336.809 5390.603 485.880 4553.239 −47.566 

1209
 
3.597. Dibenzo[fg,ij]naphtho[2,1,8-uva]pentaphene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 117726-84-8 

Point Group: C1 

Length: 16.19 Å 

Width: 12.31 Å 

Breadth: 5.398 Å 

L/B Ratio: 1.316 

Cartesian coordinates:

C 4.5665 -3.0870 -0.5396 C 0.0474 0.2791 -0.0175 H 6.7057 -3.2600 -0.3145

C 6.0175 -1.2621 0.0808 C -0.8355 2.6082 -0.0182 H 2.0238 -3.7617 -1.1179

C 5.8417 -2.5895 -0.2596 C -2.1792 2.0990 -0.2765 H 0.0595 -2.3151 -0.8892

C 3.4587 -2.2503 -0.4710 C -4.7843 1.1333 -0.5740 H 4.1165 2.8776 0.7910

C 2.1313 -2.7269 -0.7724 C -4.5228 2.4732 -0.7562 H 6.0821 1.3582 0.7082

C 1.0569 -1.9232 -0.6440 C -3.2241 2.9608 -0.5808 H -1.4664 4.6619 -0.0023

C 1.1552 -0.5438 -0.2146 C -2.4210 0.7093 -0.1637 H 0.8096 5.5517 0.4681

C 3.6175 -0.8883 -0.1145 C -1.3324 -0.2106 0.0814 H 2.7495 3.9951 0.6127

C 2.4783 -0.0194 -0.0255 C -1.6354 -1.4935 0.4432 H -5.8074 0.7378 -0.6679

C 2.6756 1.3308 0.2765 C -3.7456 0.2383 -0.2479 H -5.3301 3.1648 -1.0183

C 3.9982 1.8113 0.5445 C -4.0326 -1.1474 0.0450 H -3.0242 4.0399 -0.6663

C 5.0737 0.9859 0.4952 C -2.9792 -1.9876 0.4397 H -0.8417 -2.2042 0.7171

C 4.9121 -0.3953 0.1541 C -3.2520 -3.3274 0.7956 H -2.4276 -3.9746 1.1164

C 1.5520 2.2167 0.2779 C -4.5384 -3.8122 0.7371 H -4.7510 -4.8506 1.0115

C -0.6190 3.9672 0.1043 C -5.5904 -2.9783 0.3218 H -6.6083 -3.3784 0.2726

C 0.6678 4.4723 0.3523 C -5.3428 -1.6676 -0.0165 H -6.1573 -0.9993 -0.3351

C 1.7326 3.6140 0.4339 H 4.4399 -4.1398 -0.8162

C 0.2539 1.6938 0.0954 H 7.0193 -0.8735 0.2958

1210
 
Table 3.597: Table of thermodynamic 

Dibenzo[fg,ij]naphtho[2,1,8-uva]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

130.854 

266.674 

344.460 

S ◦

0.0 

379.021 

509.265 

577.075 

− G◦−H◦(298 K) 

T

∞

911.445 

677.647 

650.714 

H◦(T) − H◦(Tr) 

−61.049 

−53.242 

−33.676 

−18.410 

Δf H◦

574.235 

603.899 

588.135 

580.773 

Δf G◦

574.235 

659.888 

722.181 

756.544 

log Kf

∞

−344.683 

−188.610 

−158.068 

298.15 420.013 644.224 644.224 0.000 574.235 791.007 −138.578 

300 

350 

400 

450 

500 

422.879 

498.217 

568.096 

631.421 

688.031 

646.831 

717.733 

788.892 

859.526 

929.041 

644.232 

649.659 

662.618 

680.580 

701.962 

0.780 

23.826 

50.510 

80.526 

113.540 

573.994 

567.985 

562.788 

558.303 

554.427 

792.350 

829.232 

866.905 

905.195 

943.977 

−137.958 

−123.754 

−113.204 

−105.070 

−98.615 

600 

700 

800 

900 

1000 

782.899 

857.763 

917.622 

966.238 

1006.271 

1063.215 

1189.744 

1308.333 

1419.316 

1523.257 

751.089 

804.811 

860.421 

916.423 

971.965 

187.276 

269.453 

358.330 

452.604 

551.292 

548.150 

543.603 

540.589 

538.907 

538.377 

1022.510 

1101.960 

1181.935 

1262.198 

1342.602 

−89.016 

−82.228 

−77.171 

−73.255 

−70.129 

1100 

1200 

1300 

1400 

1500 

1039.605 

1067.612 

1091.324 

1111.532 

1128.859 

1620.776 

1712.469 

1798.885 

1880.520 

1957.814 

1026.562 

1079.939 

1131.951 

1182.531 

1231.664 

653.635 

759.036 

867.015 

977.184 

1089.225 

538.774 

539.938 

541.662 

543.795 

546.249 

1423.024 

1503.353 

1583.574 

1663.651 

1743.567 

−67.572 

−65.438 

−63.627 

−62.070 

−60.715 

1600 

1700 

1800 

1900 

2000 

1143.799 

1156.749 

1168.031 

1177.905 

1186.587 

2031.157 

2100.897 

2167.342 

2230.765 

2291.409 

1279.360 

1325.651 

1370.581 

1414.197 

1456.553 

1202.877 

1317.919 

1434.171 

1551.478 

1669.712 

548.871 

551.579 

554.287 

556.961 

559.538 

1823.301 

1902.839 

1982.295 

2061.537 

2140.673 

−59.523 

−58.466 

−57.524 

−56.674 

−55.907 

2100 

2200 

2300 

2400 

2500 

1194.253 

1201.051 

1207.101 

1212.506 

1217.353 

2349.492 

2405.208 

2458.733 

2510.223 

2559.820 

1497.700 

1537.693 

1576.582 

1614.418 

1651.248 

1788.762 

1908.534 

2028.947 

2149.932 

2271.430 

561.928 

564.131 

566.143 

567.880 

569.357 

2219.666 

2298.553 

2377.344 

2455.992 

2534.714 

−55.210 

−54.573 

−53.990 

−53.452 

−52.959 

2600 

2700 

2800 

2900 

3000 

1221.712 

1225.646 

1229.207 

1232.439 

1235.381 

2607.652 

2653.835 

2698.474 

2741.666 

2783.498 

1687.119 

1722.073 

1756.152 

1789.394 

1821.837 

2393.387 

2515.758 

2638.504 

2761.588 

2884.982 

570.532 

571.411 

571.964 

572.155 

572.039 

2613.237 

2691.813 

2770.386 

2848.881 

2927.408 

−52.499 

−52.075 

−51.681 

−51.313 

−50.970 

3100 

3200 

3300 

3400 

3500 

1238.066 

1240.522 

1242.775 

1244.845 

1246.752 

2824.050 

2863.397 

2901.605 

2938.736 

2974.849 

1853.516 

1884.463 

1914.710 

1944.284 

1973.216 

3008.656 

3132.587 

3256.754 

3381.136 

3505.717 

571.521 

570.654 

569.417 

567.773 

565.731 

3005.848 

3084.403 

3163.040 

3241.611 

3320.213 

−50.647 

−50.347 

−50.066 

−49.800 

−49.550 

3600 

3700 

3800 

3900 

4000 

1248.511 

1250.139 

1251.646 

1253.045 

1254.346 

3009.996 

3044.227 

3077.586 

3110.116 

3141.857 

2001.529 

2029.250 

2056.400 

2083.003 

2109.080 

3630.482 

3755.415 

3880.505 

4005.741 

4131.111 

563.319 

560.496 

557.233 

553.580 

549.516 

3398.991 

3477.859 

3556.737 

3635.639 

3714.815 

−49.317 

−49.098 

−48.890 

−48.693 

−48.510 

4100 

4200 

4300 

4400 

4500 

1255.558 

1256.687 

1257.743 

1258.730 

1259.655 

3172.845 

3203.115 

3232.698 

3261.624 

3289.922 

2134.649 

2159.729 

2184.339 

2208.496 

2232.214 

4256.607 

4382.220 

4507.942 

4633.766 

4759.686 

544.999 

540.063 

534.691 

528.894 

522.691 

3794.005 

3873.301 

3952.606 

4032.155 

4111.909 

−48.335 

−48.171 

−48.014 

−47.867 

−47.729 

4600 

4700 

4800 

4900 

5000 

1260.523 

1261.337 

1262.103 

1262.825 

1263.505 

3317.617 

3344.735 

3371.299 

3397.330 

3422.849 

2255.510 

2278.397 

2300.890 

2323.002 

2344.745 

4885.695 

5011.789 

5137.961 

5264.208 

5390.525 

516.016 

508.890 

501.367 

493.358 

484.978 

4191.819 

4271.736 

4351.942 

4432.139 

4512.735 

−47.599 

−47.474 

−47.358 

−47.246 

−47.143 

1211
 
3.598. Dibenzo[j,lm]naphtho[1,8-ab]perylene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 93122-98-6 

Point Group: C1 

Length: 15.53 Å 

Width: 11.36 Å 

Breadth: 5.914 Å 

L/B Ratio: 1.367 

Cartesian coordinates:

C 5.1225 1.1697 0.4934 C -1.0462 0.9541 -0.1721 H -3.9230 -3.7435 1.8140

C 3.8656 0.6081 0.2017 C -1.1387 -0.4535 0.0460 H -7.0444 -0.5374 0.1891

C 2.6999 1.3865 0.3365 C -2.4453 -1.0114 0.4017 H -6.8519 1.7562 -0.7605

C 2.8350 2.6839 0.8701 C -3.6230 -0.2464 0.1344 H -4.6215 2.8203 -1.0143

C 4.0715 3.2128 1.1803 C -3.5370 1.0953 -0.3345 H -3.0298 3.6469 -0.9517

C 5.2300 2.4597 0.9688 C -2.2234 1.7280 -0.4172 H -0.7989 4.7349 -1.1247

C 1.4024 0.8126 0.0045 C -2.5882 -2.2305 1.0346 H 1.2546 3.4526 -0.6608

C 1.2974 -0.5771 -0.1260 C -3.8601 -2.7693 1.3177 H 1.0274 -4.4471 -0.7923

C 2.4881 -1.3808 -0.2623 C -4.9960 -2.0936 0.9650 H -1.0103 -3.1271 -0.4098

C 3.7653 -0.7895 -0.1749 C -4.8960 -0.8089 0.3688 H 5.8959 -1.0964 -0.3301

C 2.3916 -2.7650 -0.5227 C -4.6913 1.7843 -0.6486 H 5.6967 -3.5201 -0.8540

C 3.5444 -3.5264 -0.7327 C -5.9568 1.1885 -0.4859 H 3.4567 -4.5987 -0.9410

C 4.7944 -2.9247 -0.6799 C -6.0633 -0.0761 0.0292 H 1.9369 3.2929 1.0418

C 4.9047 -1.5704 -0.3965 C 0.2753 2.9614 -0.5787 H 4.1469 4.2235 1.5947

C 0.0172 -1.2169 -0.1342 C -0.8602 3.6801 -0.8372 H 6.2119 2.8876 1.1946

C -0.0250 -2.6417 -0.3721 C -2.1193 3.0636 -0.7450 H 6.0225 0.5531 0.3451

C 1.0879 -3.3740 -0.5769 H -5.9883 -2.5202 1.1493

C 0.2196 1.5873 -0.2221 H -1.7025 -2.8204 1.3075

1212
 
Table 3.598: Table of thermodynamic 

Dibenzo[j,lm]naphtho[1,8-ab]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

129.747 

266.008 

343.778 

S ◦

0.0 

373.525 

503.222 

570.881 

− G◦−H◦(298 K) 

T

∞

904.527 

671.275 

644.393 

H◦(T) − H◦(Tr) 

−60.737 

−53.100 

−33.611 

−18.378 

Δf H◦

601.004 

630.810 

614.969 

607.574 

Δf G◦

601.004 

687.348 

750.224 

784.893 

log Kf

∞

−359.027 

−195.934 

−163.991 

298.15 419.379 637.913 637.913 0.000 601.004 819.657 −143.598 

300 

350 

400 

450 

500 

422.248 

497.687 

567.682 

631.114 

687.810 

640.516 

711.329 

782.424 

853.016 

922.503 

637.921 

643.341 

656.285 

674.230 

695.594 

0.779 

23.796 

50.456 

80.454 

113.455 

600.762 

594.724 

589.503 

585.000 

581.111 

821.012 

858.212 

896.208 

934.822 

973.930 

−142.948 

−128.079 

−117.030 

−108.509 

−101.744 

600 

700 

800 

900 

1000 

782.790 

857.706 

917.583 

966.201 

1006.230 

1056.648 

1183.164 

1301.748 

1412.726 

1516.663 

744.690 

798.387 

853.977 

909.963 

965.492 

187.175 

269.344 

358.216 

452.487 

551.171 

574.818 

570.263 

567.244 

565.559 

565.025 

1053.118 

1133.225 

1213.859 

1294.781 

1375.844 

−91.680 

−84.561 

−79.255 

−75.146 

−71.865 

1100 

1200 

1300 

1400 

1500 

1039.558 

1067.561 

1091.269 

1111.475 

1128.801 

1614.177 

1705.866 

1792.278 

1873.909 

1951.199 

1020.077 

1073.445 

1125.448 

1176.021 

1225.146 

653.510 

758.906 

866.879 

977.043 

1089.078 

565.417 

566.577 

568.295 

570.423 

572.870 

1456.926 

1537.914 

1618.796 

1699.534 

1780.111 

−69.182 

−66.942 

−65.043 

−63.409 

−61.988 

1600 

1700 

1800 

1900 

2000 

1143.742 

1156.693 

1167.976 

1177.852 

1186.536 

2024.539 

2094.275 

2160.717 

2224.136 

2284.778 

1272.836 

1319.122 

1364.046 

1407.658 

1450.009 

1202.724 

1317.761 

1434.007 

1551.309 

1669.537 

575.487 

578.190 

580.892 

583.560 

586.132 

1860.507 

1940.707 

2020.826 

2100.730 

2180.529 

−60.738 

−59.629 

−58.642 

−57.752 

−56.948 

2100 

2200 

2300 

2400 

2500 

1194.204 

1201.004 

1207.056 

1212.464 

1217.312 

2342.858 

2398.573 

2452.096 

2503.584 

2553.179 

1491.152 

1531.141 

1570.027 

1607.859 

1644.686 

1788.582 

1908.349 

2028.758 

2149.739 

2271.232 

588.517 

590.715 

592.723 

594.455 

595.928 

2260.186 

2339.736 

2419.191 

2498.503 

2577.888 

−56.218 

−55.551 

−54.940 

−54.377 

−53.861 

2600 

2700 

2800 

2900 

3000 

1221.673 

1225.609 

1229.172 

1232.406 

1235.349 

2601.009 

2647.191 

2691.829 

2735.019 

2776.850 

1680.553 

1715.505 

1749.581 

1782.821 

1815.261 

2393.185 

2515.553 

2638.295 

2761.376 

2884.766 

597.099 

597.975 

598.524 

598.711 

598.592 

2657.076 

2736.316 

2815.553 

2894.713 

2973.905 

−53.380 

−52.936 

−52.524 

−52.138 

−51.779 

3100 

3200 

3300 

3400 

3500 

1238.036 

1240.493 

1242.747 

1244.819 

1246.726 

2817.401 

2856.747 

2894.954 

2932.085 

2968.197 

1846.938 

1877.883 

1908.127 

1937.700 

1966.629 

3008.437 

3132.366 

3256.529 

3380.909 

3505.488 

598.071 

597.202 

595.961 

594.315 

592.271 

3053.010 

3132.229 

3211.532 

3290.767 

3370.035 

−51.442 

−51.127 

−50.833 

−50.555 

−50.294 

3600 

3700 

3800 

3900 

4000 

1248.487 

1250.116 

1251.624 

1253.024 

1254.326 

3003.343 

3037.573 

3070.932 

3103.462 

3135.202 

1994.941 

2022.659 

2049.808 

2076.410 

2102.485 

3630.249 

3755.181 

3880.269 

4005.502 

4130.870 

589.855 

587.031 

583.766 

580.110 

576.044 

3449.478 

3529.011 

3608.555 

3688.123 

3767.964 

−50.050 

−49.820 

−49.602 

−49.396 

−49.204 

4100 

4200 

4300 

4400 

4500 

1255.538 

1256.669 

1257.725 

1258.713 

1259.639 

3166.190 

3196.459 

3226.041 

3254.967 

3283.265 

2128.052 

2153.131 

2177.740 

2201.895 

2225.612 

4256.364 

4381.975 

4507.695 

4633.518 

4759.436 

571.525 

566.587 

561.213 

555.415 

549.210 

3847.820 

3927.781 

4007.752 

4087.967 

4168.386 

−49.021 

−48.848 

−48.684 

−48.529 

−48.384 

4600 

4700 

4800 

4900 

5000 

1260.507 

1261.322 

1262.089 

1262.811 

1263.491 

3310.960 

3338.077 

3364.641 

3390.671 

3416.191 

2248.907 

2271.793 

2294.285 

2316.396 

2338.137 

4885.444 

5011.536 

5137.707 

5263.952 

5390.267 

542.534 

535.406 

527.882 

519.871 

511.489 

4248.962 

4329.545 

4410.416 

4491.279 

4572.541 

−48.247 

−48.117 

−47.994 

−47.877 

−47.768 

1213
 
3.599. Tetrabenzo[de,h,kl,rst]pentaphene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 188-13-6 

Point Group: C2 

Length: 16.02 Å 

Width: 11.62 Å 

Breadth: 5.489 Å 

L/B Ratio: 1.379 

Cartesian coordinates:

C 5.0457 -1.6758 -0.8506 C -0.6946 -4.4363 -0.1496 H 3.1561 -2.6668 -1.1292

C 5.7138 -0.5667 -0.4095 C 0.6935 -4.4365 0.1478 H 6.7385 1.7647 0.4555

C 3.6391 -1.7449 -0.7778 C 1.3640 -3.2567 0.2176 H 5.4268 3.7925 1.0619

C 4.9782 0.5626 0.0354 C -0.7118 0.4329 -0.0063 H 2.9443 3.7796 0.8538

C 5.6431 1.7542 0.4269 C -1.3958 1.6908 -0.1329 H 1.2333 3.8273 0.2106

C 4.9210 2.8722 0.7521 C -1.4325 -0.7790 0.0661 H -1.2331 3.8274 -0.2120

C 3.5157 2.8582 0.6642 C -2.8865 -0.7081 0.2609 H -2.4408 -3.2644 -0.4407

C 2.8866 -0.7083 -0.2603 C -5.7136 -0.5665 0.4107 H -1.2086 -5.3890 -0.3115

C 3.5679 0.5113 0.0484 C -5.0453 -1.6754 0.8523 H 1.2073 -5.3896 0.3088

C 2.8424 1.7060 0.3106 C -3.6387 -1.7445 0.7792 H 2.4402 -3.2658 0.4390

C 1.3959 1.6908 0.1324 C -3.5678 0.5114 -0.0481 H -6.8083 -0.5228 0.4199

C 0.6975 2.8728 0.0931 C -2.8423 1.7060 -0.3109 H -5.5956 -2.5333 1.2531

C -0.6973 2.8728 -0.0940 C -3.5157 2.8580 -0.6648 H -3.1552 -2.6658 1.1313

C 0.7119 0.4328 0.0062 C -4.9210 2.8720 -0.7524 H -2.9443 3.7794 -0.8548

C 1.4326 -0.7792 -0.0659 C -5.6431 1.7541 -0.4266 H -5.4269 3.7922 -1.0623

C 0.7131 -1.9919 0.0251 C -4.9781 0.5627 -0.0348 H -6.7385 1.7647 -0.4551

C -0.7133 -1.9918 -0.0252 H 5.5961 -2.5340 -1.2508

C -1.3647 -3.2562 -0.2187 H 6.8085 -0.5230 -0.4185

1214
 
Table 3.599: Table of thermodynamic data as a function of temperature for Tetrabenzo[de,h,kl,rst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −61.076 647.790 647.790 ∞

100 130.853 369.679 903.352 −53.367 677.329 734.252 −383.526 

200 267.329 500.174 668.981 −33.762 661.605 797.469 −208.273 

250 345.329 568.152 641.980 −18.457 654.281 832.282 −173.892 

298.15 421.101 635.473 635.473 0.000 647.790 867.171 −151.922 

300 423.975 638.087 635.481 0.782 647.551 868.530 −151.221 

350 499.511 709.174 640.923 23.888 641.602 905.845 −135.187 

400 569.531 780.515 653.915 50.640 636.473 943.942 −123.264 

450 632.935 851.324 671.923 80.730 632.062 982.646 −114.060 

500 689.566 920.999 693.359 113.820 628.262 1021.833 −106.748 

600 784.360 1055.449 742.603 187.708 622.137 1101.156 −95.862 

700 859.073 1182.192 796.444 270.024 617.729 1181.372 −88.153 

800 918.759 1300.945 852.167 359.023 614.837 1262.094 −82.405 

900 967.213 1412.052 908.272 453.402 613.260 1343.089 −77.949 

1000 1007.102 1516.089 963.908 552.181 612.821 1424.214 −74.392 

1100 1040.314 1613.680 1018.589 654.601 613.294 1505.350 −71.482 

1200 1068.219 1705.430 1072.041 760.067 614.524 1586.385 −69.052 

1300 1091.846 1791.892 1124.121 868.102 616.304 1667.307 −66.992 

1400 1111.984 1873.563 1174.763 978.320 618.486 1748.082 −65.220 

1500 1129.254 1950.886 1223.950 1090.404 620.982 1828.692 −63.679 

1600 1144.145 2024.253 1271.696 1204.092 623.641 1909.117 −62.325 

1700 1157.055 2094.013 1318.033 1319.167 626.382 1989.345 −61.124 

1800 1168.302 2160.474 1363.003 1435.447 629.118 2069.489 −60.054 

1900 1178.147 2223.911 1406.658 1552.781 631.818 2149.417 −59.090 

2000 1186.804 2284.566 1449.048 1671.037 634.418 2229.237 −58.221 

2100 1194.449 2342.660 1490.227 1790.108 636.829 2308.915 −57.430 

2200 1201.228 2398.385 1530.249 1909.898 639.050 2388.484 −56.709 

2300 1207.263 2451.917 1569.166 2030.329 641.080 2467.957 −56.048 

2400 1212.654 2503.414 1607.027 2151.329 642.831 2547.286 −55.439 

2500 1217.488 2553.017 1643.880 2272.841 644.323 2626.688 −54.881 

2600 1221.837 2600.854 1679.773 2394.811 645.511 2705.892 −54.361 

2700 1225.761 2647.041 1714.747 2517.194 646.402 2785.147 −53.881 

2800 1229.314 2691.684 1748.845 2639.951 646.966 2864.399 −53.435 

2900 1232.538 2734.880 1782.105 2763.046 647.167 2943.573 −53.018 

3000 1235.474 2776.715 1814.565 2886.449 647.061 3022.779 −52.630 

3100 1238.152 2817.270 1846.260 3010.132 646.552 3101.897 −52.266 

3200 1240.603 2856.619 1877.222 3134.072 645.694 3181.130 −51.926 

3300 1242.850 2894.830 1907.482 3258.246 644.464 3260.445 −51.607 

3400 1244.916 2931.964 1937.071 3382.636 642.828 3339.692 −51.307 

3500 1246.818 2968.078 1966.014 3507.224 640.793 3418.973 −51.024 

3600 1248.574 3003.227 1994.340 3631.995 638.387 3498.427 −50.760 

3700 1250.198 3037.459 2022.072 3756.934 635.570 3577.972 −50.511 

3800 1251.703 3070.820 2049.233 3882.030 632.313 3657.527 −50.275 

3900 1253.099 3103.352 2075.847 4007.271 628.665 3737.105 −50.052 

4000 1254.397 3135.094 2101.933 4132.647 624.607 3816.957 −49.843 

4100 1255.606 3166.084 2127.511 4258.148 620.095 3896.824 −49.645 

4200 1256.733 3196.354 2152.601 4383.765 615.163 3976.795 −49.458 

4300 1257.787 3225.938 2177.219 4509.492 609.796 4056.777 −49.279 

4400 1258.772 3254.866 2201.384 4635.320 604.003 4137.002 −49.111 

4500 1259.695 3283.164 2225.110 4761.244 597.804 4217.431 −48.954 

4600 1260.561 3310.861 2248.413 4887.257 591.133 4298.017 −48.805 

4700 1261.374 3337.979 2271.308 5013.354 584.010 4378.610 −48.662 

4800 1262.138 3364.544 2293.808 5139.530 576.491 4459.491 −48.528 

4900 1262.858 3390.576 2315.926 5265.781 568.486 4540.364 −48.400 

5000 1263.537 3416.096 2337.675 5392.101 560.109 4621.636 −48.281 

1215
 
3.600. Tetrabenzo[de,jk,op,uv]pentacene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 109587-17-9 

Point Group: D2h 

Length: 16.59 Å 

Width: 11.63 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.427 

Cartesian coordinates:

C -4.9200 2.8262 0.0000 C 1.2200 0.7039 0.0000 H -3.7236 4.6142 0.0000

C -2.5089 2.8327 0.0000 C 1.2183 -0.7068 0.0000 H -7.0947 1.2496 0.0000

C -3.7232 3.5192 0.0000 C 2.4808 1.4349 0.0000 H -7.0976 -1.2329 0.0000

C -4.9209 1.4221 0.0000 C 4.9266 2.8147 0.0000 H -5.8810 -3.3532 0.0000

C -6.1560 0.6837 0.0000 C 3.7315 3.5104 0.0000 H -3.7343 -4.6055 0.0000

C -6.1576 -0.6692 0.0000 C 2.5156 2.8268 0.0000 H -1.5664 -3.3847 0.0000

C -4.9242 -1.4106 0.0000 C 2.4774 -1.4407 0.0000 H -0.0030 -2.4920 0.0000

C -4.9266 -2.8147 0.0000 C 2.5089 -2.8327 0.0000 H 0.0029 2.4921 0.0000

C -3.7314 -3.5104 0.0000 C 3.7231 -3.5192 0.0000 H 5.8811 3.3531 0.0000

C -2.5155 -2.8268 0.0000 C 4.9199 -2.8263 0.0000 H 3.7344 4.6055 0.0000

C -3.6967 0.7230 0.0000 C 3.6984 0.7143 0.0000 H 1.5665 3.3848 0.0000

C -3.6984 -0.7143 0.0000 C 3.6967 -0.7230 0.0000 H 1.5584 -3.3884 0.0000

C -2.4808 -1.4349 0.0000 C 4.9209 -1.4222 0.0000 H 3.7234 -4.6143 0.0000

C -2.4774 1.4407 0.0000 C 6.1560 -0.6838 0.0000 H 5.8731 -3.3670 0.0000

C -1.2184 0.7068 0.0000 C 6.1576 0.6692 0.0000 H 7.0947 -1.2496 0.0000

C -1.2200 -0.7039 0.0000 C 4.9243 1.4106 0.0000 H 7.0977 1.2328 0.0000

C -0.0016 -1.3847 0.0000 H -5.8731 3.3670 0.0000

C 0.0016 1.3847 0.0000 H -1.5585 3.3884 0.0000

1216
 
Table 3.600: Table of thermodynamic data as a function of temperature for Tetrabenzo[de,jk,op,uv]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −60.890 517.375 517.375 ∞

100 130.855 370.624 900.867 −53.024 547.257 604.086 −315.536 

200 265.468 500.385 668.059 −33.535 531.417 667.239 −174.261 

250 343.006 567.898 641.238 −18.335 523.989 702.053 −146.683 

298.15 418.364 634.773 634.773 0.000 517.375 736.965 −129.111 

300 421.223 637.370 634.781 0.777 517.131 738.325 −128.551 

350 496.419 708.006 640.188 23.736 511.036 775.687 −115.763 

400 566.224 778.919 653.099 50.328 505.746 813.853 −106.276 

450 629.537 849.332 670.998 80.250 501.167 852.647 −98.971 

500 686.180 918.649 692.309 113.170 497.198 891.944 −93.179 

600 781.198 1052.498 741.284 186.728 490.743 971.533 −84.578 

700 856.256 1178.779 794.857 268.745 486.035 1052.067 −78.505 

800 916.307 1297.180 850.329 357.481 482.880 1133.149 −73.986 

900 965.097 1408.018 906.204 451.632 481.076 1214.535 −70.488 

1000 1005.281 1511.847 961.633 550.214 480.440 1296.074 −67.699 

1100 1038.742 1609.277 1016.127 652.465 480.743 1377.642 −65.417 

1200 1066.857 1700.900 1069.412 757.785 481.827 1459.124 −63.513 

1300 1090.658 1787.259 1121.342 865.693 483.480 1540.506 −61.897 

1400 1110.943 1868.848 1171.848 975.799 485.551 1621.748 −60.507 

1500 1128.335 1946.103 1220.913 1087.785 487.948 1702.833 −59.297 

1600 1143.330 2019.415 1268.548 1201.386 490.521 1783.739 −58.232 

1700 1156.328 2089.128 1314.784 1316.384 493.185 1864.453 −57.286 

1800 1167.650 2155.549 1359.663 1432.596 495.853 1945.088 −56.444 

1900 1177.559 2218.952 1403.233 1549.867 498.490 2025.510 −55.684 

2000 1186.272 2279.579 1445.545 1668.068 501.035 2105.828 −54.997 

2100 1193.965 2337.648 1486.654 1787.088 503.394 2186.005 −54.373 

2200 1200.786 2393.352 1526.610 1906.832 505.570 2266.076 −53.802 

2300 1206.858 2446.865 1565.465 2027.220 507.557 2346.054 −53.279 

2400 1212.282 2498.345 1603.270 2148.182 509.270 2425.889 −52.797 

2500 1217.145 2547.934 1640.070 2269.658 510.725 2505.799 −52.355 

2600 1221.519 2595.758 1675.913 2391.595 511.880 2585.511 −51.942 

2700 1225.466 2641.933 1710.842 2513.947 512.741 2665.277 −51.562 

2800 1229.039 2686.566 1744.896 2636.676 513.276 2745.040 −51.208 

2900 1232.282 2729.752 1778.116 2759.744 513.451 2824.726 −50.878 

3000 1235.234 2771.579 1810.538 2883.122 513.320 2904.445 −50.570 

3100 1237.928 2812.127 1842.197 3006.782 512.788 2984.077 −50.280 

3200 1240.393 2851.469 1873.125 3130.700 511.908 3063.825 −50.011 

3300 1242.652 2889.673 1903.354 3254.854 510.658 3143.655 −49.759 

3400 1244.729 2926.801 1932.912 3379.225 509.002 3223.419 −49.521 

3500 1246.642 2962.911 1961.827 3503.795 506.949 3303.215 −49.297 

3600 1248.408 2998.055 1990.125 3628.548 504.526 3383.187 −49.088 

3700 1250.041 3032.282 2017.831 3753.472 501.693 3463.249 −48.891 

3800 1251.553 3065.639 2044.968 3878.552 498.421 3543.322 −48.705 

3900 1252.957 3098.167 2071.557 4003.779 494.758 3623.419 −48.529 

4000 1254.262 3129.906 2097.621 4129.140 490.686 3703.790 −48.366 

4100 1255.477 3160.892 2123.178 4254.628 486.161 3784.175 −48.210 

4200 1256.611 3191.160 2148.247 4380.233 481.217 3864.666 −48.063 

4300 1257.670 3220.741 2172.846 4505.948 475.837 3945.167 −47.923 

4400 1258.660 3249.666 2196.992 4631.765 470.033 4025.912 −47.793 

4500 1259.588 3277.962 2220.700 4757.678 463.823 4106.861 −47.670 

4600 1260.459 3305.656 2243.986 4883.681 457.142 4187.968 −47.555 

4700 1261.276 3332.772 2266.864 5009.768 450.009 4269.081 −47.445 

4800 1262.045 3359.335 2289.349 5135.934 442.481 4350.483 −47.342 

4900 1262.768 3385.365 2311.451 5262.175 434.466 4431.877 −47.243 

5000 1263.450 3410.883 2333.186 5388.486 426.080 4513.670 −47.153 

1217
 
3.601. Tetrabenzo[de,hi,op,st]pentacene
 

Other names: 1,9,5,10-Di(peri-naphthylene)anthracene 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 191-79-7 

Point Group: C2 

Length: 16.65 Å 

Width: 11.30 Å 

Breadth: 5.795 Å 

L/B Ratio: 1.473 

Cartesian coordinates:

C 5.2690 -1.9472 -0.8859 C -2.0446 -3.0520 0.6329 H 4.3112 -3.6934 -1.6783

C 2.8762 -2.2518 -0.9440 C -0.7390 -3.5889 0.6870 H 7.2059 -0.2315 -0.1609

C 4.1815 -2.7102 -1.2136 C 0.3397 -2.7884 0.4624 H 6.8566 2.0745 0.7102

C 5.0813 -0.6542 -0.3315 C -1.1186 -0.8428 0.1723 H 4.5574 2.9926 0.9287

C 6.1955 0.1674 -0.0166 C -1.3098 0.5437 -0.0059 H 2.9098 3.7095 0.8107

C 6.0026 1.4383 0.4558 C -2.2420 -1.7184 0.3740 H 0.6104 4.6520 0.9180

C 4.6990 1.9517 0.5996 C -3.5952 -1.1743 0.3127 H -1.3508 3.2161 0.5115

C 3.7724 -0.1730 -0.1134 C -6.1957 -0.1683 -0.0186 H -2.9098 -3.7088 0.8116

C 3.5952 1.1746 0.3107 C -6.0028 -1.4392 0.4537 H -0.6101 -4.6517 0.9167

C 2.6492 -1.0247 -0.3513 C -4.6993 -1.9520 0.5993 H 1.3505 -3.2167 0.5078

C 2.2419 1.7190 0.3714 C -3.7726 0.1732 -0.1114 H -7.2061 0.2299 -0.1648

C 2.0449 3.0526 0.6308 C -2.6495 1.0253 -0.3488 H -6.8569 -2.0762 0.7060

C 0.7393 3.5893 0.6873 C -2.8760 2.2517 -0.9431 H -4.5570 -2.9929 0.9283

C -0.3396 2.7888 0.4641 C -4.1811 2.7094 -1.2147 H -2.0329 2.9092 -1.1959

C 1.1186 0.8433 0.1701 C -5.2687 1.9466 -0.8866 H -4.3107 3.6919 -1.6808

C -0.1955 1.3932 0.1895 C -5.0813 0.6539 -0.3315 H -6.2875 2.3099 -1.0624

C 1.3096 -0.5432 -0.0083 H 6.2878 -2.3111 -1.0594

C 0.1955 -1.3927 0.1892 H 2.0335 -2.9103 -1.1958

1218
 
Table 3.601: Table of thermodynamic data as a function of temperature for Tetrabenzo[de,hi,op,st]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −61.046 634.924 634.924 ∞

100 130.573 371.776 904.750 −53.297 664.532 721.246 −376.732 

200 267.018 502.088 670.677 −33.718 648.782 784.263 −204.824 

250 344.880 569.982 643.712 −18.432 641.439 818.983 −171.114 

298.15 420.534 637.213 637.213 0.000 634.924 853.786 −149.577 

300 423.404 639.823 637.221 0.781 634.683 855.141 −148.890 

350 498.863 710.816 642.656 23.856 628.704 892.372 −133.176 

400 568.847 782.068 655.631 50.575 623.542 930.389 −121.494 

450 632.244 852.796 673.617 80.631 619.096 969.017 −112.478 

500 688.892 922.399 695.026 113.687 615.262 1008.133 −105.317 

600 783.751 1056.731 744.216 187.509 609.072 1087.322 −94.658 

700 858.542 1183.386 798.003 269.768 604.607 1167.414 −87.112 

800 918.304 1302.073 853.675 358.718 601.666 1248.020 −81.486 

900 966.825 1413.131 909.735 453.056 600.047 1328.905 −77.126 

1000 1006.770 1517.129 965.331 551.798 599.572 1409.925 −73.645 

1100 1040.029 1614.692 1019.976 654.188 600.014 1490.957 −70.798 

1200 1067.973 1706.418 1073.396 759.627 601.218 1571.892 −68.421 

1300 1091.632 1792.862 1125.447 867.640 602.975 1652.718 −66.406 

1400 1111.797 1874.518 1176.063 977.837 605.137 1733.396 −64.672 

1500 1129.089 1951.829 1225.226 1089.903 607.615 1813.911 −63.165 

1600 1143.999 2025.186 1272.951 1203.576 610.258 1894.242 −61.839 

1700 1156.925 2094.938 1319.269 1318.637 612.986 1974.377 −60.664 

1800 1168.185 2161.392 1364.222 1434.905 615.710 2054.429 −59.617 

1900 1178.042 2224.822 1407.860 1552.227 618.398 2134.266 −58.674 

2000 1186.709 2285.473 1450.236 1670.474 620.989 2213.995 −57.822 

2100 1194.363 2343.561 1491.402 1789.535 623.390 2293.582 −57.049 

2200 1201.149 2399.283 1531.411 1909.318 625.603 2373.061 −56.342 

2300 1207.190 2452.812 1570.316 2029.741 627.625 2452.445 −55.696 

2400 1212.588 2504.306 1608.166 2150.734 629.370 2531.685 −55.100 

2500 1217.427 2553.906 1645.010 2272.239 630.855 2610.998 −54.553 

2600 1221.780 2601.740 1680.893 2394.204 632.037 2690.113 −54.044 

2700 1225.709 2647.926 1715.859 2516.581 632.923 2769.280 −53.574 

2800 1229.265 2692.567 1749.948 2639.333 633.482 2848.443 −53.137 

2900 1232.493 2735.761 1783.201 2762.423 633.678 2927.529 −52.729 

3000 1235.431 2777.595 1815.654 2885.822 633.567 3006.647 −52.349 

3100 1238.112 2818.149 1847.342 3009.501 633.055 3085.677 −51.992 

3200 1240.565 2857.496 1878.297 3133.437 632.192 3164.822 −51.659 

3300 1242.815 2895.706 1908.552 3257.607 630.959 3244.049 −51.348 

3400 1244.883 2932.838 1938.134 3381.994 629.319 3323.209 −51.054 

3500 1246.787 2968.952 1967.073 3506.578 627.281 3402.402 −50.777 

3600 1248.545 3004.100 1995.393 3631.346 624.872 3481.769 −50.518 

3700 1250.170 3038.332 2023.120 3756.283 622.053 3561.227 −50.274 

3800 1251.676 3071.692 2050.277 3881.376 618.793 3640.694 −50.044 

3900 1253.073 3104.223 2076.886 4006.614 615.142 3720.186 −49.825 

4000 1254.373 3135.965 2102.968 4131.988 611.081 3799.951 −49.621 

4100 1255.583 3166.953 2128.542 4257.486 606.567 3879.731 −49.427 

4200 1256.712 3197.224 2153.628 4383.101 601.633 3959.615 −49.244 

4300 1257.766 3226.807 2178.243 4508.826 596.264 4039.510 −49.069 

4400 1258.752 3255.734 2202.404 4634.652 590.469 4119.648 −48.905 

4500 1259.676 3284.032 2226.127 4760.574 584.268 4199.990 −48.751 

4600 1260.542 3311.728 2249.427 4886.586 577.595 4280.489 −48.605 

4700 1261.356 3338.846 2272.318 5012.681 570.471 4360.996 −48.466 

4800 1262.122 3365.410 2294.815 5138.855 562.950 4441.790 −48.336 

4900 1262.842 3391.442 2316.931 5265.104 554.942 4522.576 −48.210 

5000 1263.521 3416.962 2338.677 5391.422 546.564 4603.761 −48.094 

1219
 
3.602. Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 191-46-8 

Point Group: C1 

Length: 17.96 Å 

Width: 11.60 Å 

Breadth: 5.098 Å 

L/B Ratio: 1.548 

Cartesian coordinates:

C 1.5601 2.9955 -0.6797 C -3.0378 -1.8219 -0.2865 H -7.0871 -1.5363 -0.2118

C 2.0928 1.7732 -0.2291 C -2.3057 -3.0447 -0.5165 H -4.5958 2.6960 0.6797

C 3.4808 1.7153 0.0058 C -0.9580 -3.0580 -0.4949 H -4.9765 -2.7370 -0.4566

C 4.2559 2.8852 -0.0720 C -2.9950 0.5734 0.1984 H -2.8781 -3.9613 -0.7008

C 3.6928 4.0874 -0.4511 C -4.4240 0.5843 0.2194 H -0.4002 -3.9937 -0.6521

C 2.3389 4.1322 -0.7870 C -5.1279 -0.6129 -0.0270 H -0.3380 2.6854 0.6061

C 4.1292 0.4368 0.2447 C -4.4154 -1.8117 -0.2756 H -2.7958 2.6722 0.7223

C 3.3670 -0.7447 0.1118 C -6.5502 -0.6011 -0.0164 H 1.3338 -4.0601 -0.3272

C 1.9381 -0.6777 -0.0667 C -7.2315 0.5586 0.2343 H 3.7868 -4.1579 0.0331

C 1.2741 0.5709 -0.0812 C -6.5277 1.7586 0.4880 H 5.8865 -3.0297 0.5431

C 1.2118 -1.8879 -0.1777 C -5.1595 1.7715 0.4815 H 7.1871 -0.9355 0.8774

C 1.9216 -3.1415 -0.1785 C -2.2389 1.7597 0.4582 H 6.0746 1.2757 0.6469

C 3.2569 -3.1987 0.0133 C -0.8858 1.7587 0.3863 H 5.3303 2.8235 0.1603

C 4.0183 -1.9935 0.2001 C 5.4915 0.3494 0.5309 H 4.3046 4.9932 -0.5084

C -0.1365 0.5801 0.0501 C 6.1170 -0.8884 0.6505 H 1.8943 5.0697 -1.1369

C -0.8666 -0.6285 -0.0959 C 5.3925 -2.0542 0.4706 H 0.4993 3.0567 -0.9586

C -0.1908 -1.8561 -0.2678 H -7.0920 2.6750 0.6896

C -2.3039 -0.6144 -0.0610 H -8.3263 0.5717 0.2426

1220
 
Table 3.602: Table of thermodynamic 

Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

131.548 

267.265 

344.983 

S ◦

0.0 

380.967 

511.655 

579.590 

− G◦−H◦(298 K) 

T

∞

914.541 

680.294 

653.323 

H◦(T) − H◦(Tr) 

−61.229 

−53.357 

−33.728 

−18.433 

Δf H◦

564.606 

594.155 

578.455 

571.121 

Δf G◦

564.606 

649.949 

712.023 

746.263 

log Kf

∞

−339.492 

−185.957 

−155.920 

298.15 420.464 646.825 646.825 0.000 564.606 780.603 −136.756 

300 

350 

400 

450 

500 

423.326 

498.590 

568.403 

631.672 

688.235 

649.435 

720.401 

791.604 

862.272 

931.810 

646.833 

652.265 

665.234 

683.210 

704.604 

0.781 

23.847 

50.548 

80.578 

113.603 

564.366 

558.378 

553.197 

548.726 

544.861 

781.941 

818.691 

856.230 

894.383 

933.027 

−136.145 

−122.180 

−111.810 

−103.815 

−97.471 

600 

700 

800 

900 

1000 

783.030 

857.844 

917.667 

966.259 

1006.274 

1066.015 

1192.560 

1311.158 

1422.144 

1526.087 

753.755 

807.498 

863.124 

919.140 

974.694 

187.356 

269.544 

358.427 

452.704 

551.393 

538.601 

534.065 

531.057 

529.378 

528.850 

1011.281 

1090.450 

1170.144 

1250.124 

1330.245 

−88.038 

−81.369 

−76.401 

−72.554 

−69.483 

1100 

1200 

1300 

1400 

1500 

1039.596 

1067.595 

1091.301 

1111.506 

1128.831 

1623.605 

1715.296 

1801.711 

1883.344 

1960.636 

1029.299 

1082.684 

1134.702 

1185.288 

1234.425 

653.736 

759.135 

867.112 

977.279 

1089.318 

529.246 

530.409 

532.131 

534.261 

536.712 

1410.384 

1490.430 

1570.369 

1650.163 

1729.797 

−66.972 

−64.875 

−63.097 

−61.567 

−60.236 

1600 

1700 

1800 

1900 

2000 

1143.771 

1156.721 

1168.002 

1177.877 

1186.560 

2033.978 

2103.716 

2170.159 

2233.580 

2294.223 

1282.124 

1328.419 

1373.351 

1416.970 

1459.328 

1202.966 

1318.006 

1434.255 

1551.559 

1669.790 

539.331 

542.037 

544.742 

547.413 

549.988 

1809.248 

1888.504 

1967.679 

2046.639 

2125.494 

−59.065 

−58.025 

−57.099 

−56.265 

−55.511 

2100 

2200 

2300 

2400 

2500 

1194.228 

1201.026 

1207.077 

1212.484 

1217.331 

2352.305 

2408.020 

2461.544 

2513.033 

2562.629 

1500.477 

1540.472 

1579.363 

1617.200 

1654.031 

1788.837 

1908.607 

2029.018 

2150.001 

2271.496 

552.375 

554.575 

556.585 

558.319 

559.794 

2204.206 

2282.811 

2361.321 

2439.688 

2518.129 

−54.825 

−54.200 

−53.626 

−53.097 

−52.612 

2600 

2700 

2800 

2900 

3000 

1221.692 

1225.626 

1229.188 

1232.421 

1235.364 

2610.460 

2656.642 

2701.281 

2744.472 

2786.304 

1689.902 

1724.857 

1758.937 

1792.180 

1824.624 

2393.451 

2515.820 

2638.564 

2761.647 

2885.038 

560.967 

561.844 

562.395 

562.584 

562.467 

2596.371 

2674.666 

2752.958 

2831.173 

2909.419 

−52.161 

−51.743 

−51.356 

−50.994 

−50.656 

3100 

3200 

3300 

3400 

3500 

1238.050 

1240.507 

1242.760 

1244.831 

1246.738 

2826.855 

2866.201 

2904.409 

2941.540 

2977.652 

1856.303 

1887.251 

1917.498 

1947.073 

1976.005 

3008.711 

3132.641 

3256.806 

3381.187 

3505.766 

561.947 

561.079 

559.840 

558.195 

556.152 

2987.579 

3065.853 

3144.210 

3222.500 

3300.823 

−50.339 

−50.044 

−49.768 

−49.507 

−49.261 

3600 

3700 

3800 

3900 

4000 

1248.499 

1250.126 

1251.635 

1253.034 

1254.336 

3012.799 

3047.029 

3080.388 

3112.918 

3144.659 

2004.319 

2032.039 

2059.191 

2085.794 

2111.870 

3630.529 

3755.462 

3880.551 

4005.785 

4131.154 

553.738 

550.914 

547.650 

543.995 

539.931 

3379.320 

3457.907 

3536.506 

3615.128 

3694.023 

−49.032 

−48.816 

−48.612 

−48.418 

−48.238 

4100 

4200 

4300 

4400 

4500 

1255.547 

1256.678 

1257.734 

1258.721 

1259.646 

3175.647 

3205.916 

3235.499 

3264.425 

3292.723 

2137.440 

2162.521 

2187.131 

2211.287 

2235.006 

4256.649 

4382.261 

4507.982 

4633.805 

4759.724 

535.413 

530.475 

525.103 

519.305 

513.101 

3772.933 

3851.948 

3930.974 

4010.243 

4089.716 

−48.067 

−47.905 

−47.751 

−47.607 

−47.471 

4600 

4700 

4800 

4900 

5000 

1260.514 

1261.329 

1262.096 

1262.817 

1263.498 

3320.418 

3347.536 

3374.099 

3400.130 

3425.649 

2258.302 

2281.190 

2303.683 

2325.795 

2347.537 

4885.733 

5011.825 

5137.997 

5264.243 

5390.559 

506.425 

499.298 

491.774 

483.764 

475.384 

4169.346 

4248.984 

4328.909 

4408.827 

4489.143 

−47.343 

−47.221 

−47.107 

−46.998 

−46.897 

1221
 
3.603. Benzo[rst]phenanthro[1,10,9-cde]pentaphene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 190-93-2 

Point Group: C1 

Length: 17.93 Å 

Width: 11.60 Å 

Breadth: 5.081 Å 

L/B Ratio: 1.545 

Cartesian coordinates:

C -4.8158 2.3012 -0.1134 C 3.2583 -0.8223 -0.1171 H 6.7401 2.1701 0.4472

C -3.8253 1.3111 -0.0158 C 4.6557 -0.5035 -0.0756 H 5.3270 -2.5175 -0.5149

C -2.4699 1.6510 -0.1957 C 5.0563 0.8198 0.1976 H 4.4059 2.8421 0.6634

C -2.1775 2.9619 -0.6102 C 4.0772 1.8200 0.4377 H 2.0667 3.5096 0.9661

C -3.1654 3.9224 -0.7366 C 6.4401 1.1376 0.2345 H -0.3226 3.0077 0.7721

C -4.4927 3.6003 -0.4573 C 7.3805 0.1679 0.0079 H 1.1502 -3.4866 -0.5750

C -1.4271 0.6361 -0.0295 C 6.9819 -1.1593 -0.2640 H 3.5802 -2.9282 -0.5468

C -1.8345 -0.7328 -0.0646 C 5.6525 -1.4872 -0.3044 H -6.2974 0.3491 0.5256

C -3.2247 -1.0822 0.0630 C 2.8156 -2.1551 -0.3744 H -6.9542 -2.0428 0.6871

C -4.2138 -0.0772 0.1843 C 1.4914 -2.4557 -0.3957 H -5.2535 -3.8303 0.3727

C -0.8858 -1.7639 -0.1582 C -3.6156 -2.4364 0.1116 H -2.9516 -4.5063 -0.0652

C 0.5001 -1.4472 -0.1862 C -4.9631 -2.7744 0.3311 H -0.5528 -3.9093 -0.3262

C 0.9033 -0.1184 0.0313 C -5.9073 -1.7821 0.4998 H -1.1408 3.2415 -0.8427

C -0.0695 0.9197 0.1640 C -5.5358 -0.4384 0.4193 H -2.9049 4.9368 -1.0561

C 2.3054 0.1806 0.0996 C -1.3203 -3.1312 -0.1952 H -5.2724 4.3650 -0.5302

C 2.7387 1.5135 0.3922 C -2.6261 -3.4599 -0.0567 H -5.8641 2.0215 0.0736

C 1.7303 2.5123 0.6589 H 7.7478 -1.9212 -0.4417

C 0.4189 2.2282 0.5475 H 8.4479 0.4097 0.0353

1222
 
Table 3.603: Table of thermodynamic 

Benzo[rst]phenanthro[1,10,9-cde]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

131.177 

266.685 

344.340 

S ◦

0.0 

380.502 

510.860 

578.658 

− G◦−H◦(298 K) 

T

∞

912.961 

679.186 

652.264 

H◦(T) − H◦(Tr) 

−61.097 

−53.246 

−33.665 

−18.401 

Δf H◦

562.471 

592.131 

576.382 

569.018 

Δf G◦

562.471 

647.972 

710.109 

744.392 

log Kf

∞

−338.459 

−185.458 

−155.529 

298.15 419.786 645.776 645.776 0.000 562.471 778.780 −136.436 

300 

350 

400 

450 

500 

422.648 

497.904 

567.729 

631.024 

687.622 

648.382 

719.243 

790.355 

860.945 

930.417 

645.784 

651.209 

664.159 

682.111 

703.479 

0.779 

23.812 

50.478 

80.475 

113.469 

562.229 

556.207 

550.993 

546.489 

542.592 

780.120 

816.926 

854.525 

892.743 

931.454 

−135.828 

−121.917 

−111.587 

−103.625 

−97.306 

600 

700 

800 

900 

1000 

782.494 

857.383 

917.271 

965.918 

1005.979 

1064.516 

1190.984 

1309.525 

1420.468 

1524.377 

752.576 

806.267 

861.847 

917.820 

973.337 

187.164 

269.302 

358.142 

452.383 

551.040 

536.274 

531.688 

528.637 

526.922 

526.362 

1009.854 

1089.176 

1169.030 

1249.176 

1329.466 

−87.914 

−81.274 

−76.328 

−72.499 

−69.443 

1100 

1200 

1300 

1400 

1500 

1039.339 

1067.369 

1091.102 

1111.329 

1128.674 

1621.869 

1713.540 

1799.938 

1881.557 

1958.837 

1027.909 

1081.264 

1133.256 

1183.818 

1232.933 

653.356 

758.731 

866.687 

976.835 

1088.857 

526.730 

527.869 

529.570 

531.682 

534.116 

1409.778 

1489.998 

1570.114 

1650.086 

1729.899 

−66.943 

−64.857 

−63.087 

−61.564 

−60.239 

1600 

1700 

1800 

1900 

2000 

1143.629 

1156.593 

1167.887 

1177.772 

1186.464 

2032.169 

2101.899 

2168.335 

2231.750 

2292.388 

1280.613 

1326.890 

1371.806 

1415.410 

1457.754 

1202.490 

1317.516 

1433.753 

1551.047 

1669.268 

536.720 

539.412 

542.105 

544.765 

547.330 

1809.531 

1888.969 

1968.325 

2047.468 

2126.506 

−59.074 

−58.040 

−57.118 

−56.288 

−55.537 

2100 

2200 

2300 

2400 

2500 

1194.139 

1200.945 

1207.003 

1212.415 

1217.267 

2350.465 

2406.177 

2459.697 

2511.183 

2560.777 

1498.891 

1538.874 

1577.754 

1615.581 

1652.403 

1788.306 

1908.066 

2028.470 

2149.445 

2270.934 

549.708 

551.900 

553.902 

555.629 

557.097 

2205.402 

2284.191 

2362.886 

2441.438 

2520.063 

−54.855 

−54.232 

−53.662 

−53.135 

−52.653 

2600 

2700 

2800 

2900 

3000 

1221.632 

1225.571 

1229.136 

1232.373 

1235.319 

2608.605 

2654.785 

2699.422 

2742.611 

2784.441 

1688.266 

1723.212 

1757.284 

1790.521 

1822.958 

2392.883 

2515.246 

2637.984 

2761.062 

2884.449 

558.264 

559.135 

559.681 

559.865 

559.742 

2598.491 

2676.972 

2755.450 

2833.850 

2912.283 

−52.203 

−51.788 

−51.402 

−51.042 

−50.706 

3100 

3200 

3300 

3400 

3500 

1238.007 

1240.467 

1242.722 

1244.795 

1246.704 

2824.991 

2864.336 

2902.542 

2939.672 

2975.784 

1854.631 

1885.572 

1915.813 

1945.383 

1974.310 

3008.118 

3132.043 

3256.204 

3380.581 

3505.158 

559.219 

558.346 

557.103 

555.455 

553.408 

2990.629 

3069.090 

3147.633 

3226.110 

3304.619 

−50.391 

−50.097 

−49.822 

−49.562 

−49.318 

3600 

3700 

3800 

3900 

4000 

1248.466 

1250.096 

1251.605 

1253.007 

1254.309 

3010.929 

3045.159 

3078.517 

3111.046 

3142.786 

2002.619 

2030.335 

2057.482 

2084.081 

2110.153 

3629.917 

3754.846 

3879.932 

4005.164 

4130.531 

550.990 

548.164 

544.897 

541.239 

537.172 

3383.304 

3462.078 

3540.863 

3619.673 

3698.755 

−49.089 

−48.875 

−48.672 

−48.479 

−48.300 

4100 

4200 

4300 

4400 

4500 

1255.522 

1256.654 

1257.711 

1258.699 

1259.625 

3173.773 

3204.042 

3233.624 

3262.550 

3290.847 

2135.719 

2160.796 

2185.403 

2209.556 

2233.272 

4256.023 

4381.632 

4507.351 

4633.172 

4759.089 

532.651 

527.711 

522.336 

516.536 

510.330 

3777.853 

3857.055 

3936.268 

4015.725 

4095.386 

−48.129 

−47.969 

−47.815 

−47.672 

−47.537 

4600 

4700 

4800 

4900 

5000 

1260.494 

1261.310 

1262.077 

1262.800 

1263.481 

3318.542 

3345.659 

3372.222 

3398.253 

3423.772 

2256.565 

2279.449 

2301.940 

2324.049 

2345.789 

4885.095 

5011.186 

5137.356 

5263.600 

5389.914 

503.652 

496.523 

488.998 

480.986 

472.603 

4175.203 

4255.028 

4335.142 

4415.247 

4495.751 

−47.410 

−47.288 

−47.175 

−47.066 

−46.966 

1223
 
3.604. Benzo[rst]phenanthro[10,1,2-cde]pentaphene
 

Other names: Dinaphtho[1,2,3-cd,1',2',3'-lm]perylene 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 188-84-1 

Point Group: C2h 

Length: 20.15 Å 

Width: 9.200 Å 

Breadth: 3.888 Å 

L/B Ratio: 2.190 

Cartesian coordinates:

C 7.3542 -1.4049 0.0000 C -1.7723 2.2319 0.0000 H 7.4060 2.0087 0.0000

C 7.8675 -0.0872 0.0000 C -3.1142 2.0445 0.0000 H 5.5880 -2.6392 0.0000

C 7.0169 0.9841 0.0000 C -3.6782 0.7267 0.0000 H 5.1414 2.9076 0.0000

C 6.0031 -1.6197 0.0000 C -4.7241 -1.8930 0.0000 H 2.8759 3.8315 0.0000

C 5.0935 -0.5276 0.0000 C -2.8187 -0.3779 0.0000 H 0.4183 3.4872 0.0000

C 5.6080 0.7863 0.0000 C -3.3594 -1.7019 0.0000 H 1.3424 -3.2452 0.0000

C 4.7240 1.8930 0.0000 C -2.4482 -2.8222 0.0000 H 3.8107 -2.8971 0.0000

C 3.3594 1.7019 0.0000 C -1.1126 -2.6329 0.0000 H -1.3424 3.2453 0.0000

C 2.4482 2.8221 0.0000 C -0.5343 -1.3106 0.0000 H -3.8107 2.8971 0.0000

C 1.1127 2.6329 0.0000 C -1.3944 -0.1906 0.0000 H -5.1413 -2.9077 0.0000

C 0.5344 1.3107 0.0000 C -5.6080 -0.7864 0.0000 H -2.8757 -3.8315 0.0000

C 1.3944 0.1906 0.0000 C -5.0935 0.5276 0.0000 H -0.4181 -3.4871 0.0000

C 0.8624 -1.1218 0.0000 C -6.0031 1.6197 0.0000 H -5.5879 2.6392 0.0000

C 1.7723 -2.2319 0.0000 C -7.3542 1.4049 0.0000 H -8.0515 2.2490 0.0000

C 3.1141 -2.0445 0.0000 C -7.8676 0.0872 0.0000 H -8.9522 -0.0622 0.0000

C 3.6781 -0.7267 0.0000 C -7.0169 -0.9842 0.0000 H -7.4059 -2.0088 0.0000

C 2.8187 0.3779 0.0000 H 8.0514 -2.2491 0.0000

C -0.8623 1.1219 0.0000 H 8.9521 0.0624 0.0000

1224
 
Table 3.604: Table of thermodynamic 

Benzo[rst]phenanthro[10,1,2-cde]pentaphene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

133.002 

267.771 

345.241 

S ◦

0.0 

382.094 

513.412 

581.434 

− G◦−H◦(298 K) 

T

∞

916.776 

682.177 

655.191 

H◦(T) − H◦(Tr) 

−61.544 

−53.468 

−33.753 

−18.439 

Δf H◦

547.261 

576.699 

561.084 

553.770 

Δf G◦

547.261 

632.381 

694.301 

728.451 

log Kf

∞

−330.315 

−181.329 

−152.198 

298.15 420.455 648.691 648.691 0.000 547.261 762.701 −133.619 

300 

350 

400 

450 

500 

423.308 

498.308 

567.908 

631.025 

687.493 

651.301 

722.244 

793.395 

863.995 

933.460 

648.699 

654.131 

667.094 

685.058 

706.436 

0.780 

23.840 

50.521 

80.522 

113.512 

547.021 

541.025 

535.825 

531.325 

527.425 

764.036 

800.693 

838.141 

876.207 

914.766 

−133.028 

−119.494 

−109.448 

−101.705 

−95.563 

600 

700 

800 

900 

1000 

782.224 

857.069 

916.962 

965.633 

1005.725 

1067.522 

1193.944 

1312.442 

1423.350 

1527.231 

755.545 

809.238 

864.814 

920.780 

976.287 

187.186 

269.294 

358.103 

452.314 

550.944 

521.087 

516.471 

513.389 

511.643 

511.056 

992.863 

1071.887 

1151.447 

1231.304 

1311.307 

−86.435 

−79.984 

−75.180 

−71.462 

−68.494 

1100 

1200 

1300 

1400 

1500 

1039.115 

1067.174 

1090.931 

1111.180 

1128.542 

1624.700 

1716.352 

1802.736 

1884.343 

1961.614 

1030.849 

1084.194 

1136.176 

1186.729 

1235.835 

653.236 

758.590 

866.528 

976.660 

1088.667 

511.400 

512.519 

514.201 

516.297 

518.717 

1391.334 

1471.272 

1551.107 

1630.800 

1710.335 

−66.068 

−64.042 

−62.323 

−60.845 

−59.558 

1600 

1700 

1800 

1900 

2000 

1143.513 

1156.490 

1167.795 

1177.690 

1186.390 

2034.938 

2104.661 

2171.092 

2234.502 

2295.136 

1283.508 

1329.777 

1374.686 

1418.283 

1460.621 

1202.288 

1317.304 

1433.531 

1550.816 

1669.029 

521.309 

523.990 

526.673 

529.324 

531.881 

1789.690 

1868.851 

1947.932 

2026.799 

2105.562 

−58.426 

−57.422 

−56.526 

−55.719 

−54.991 

2100 

2200 

2300 

2400 

2500 

1194.072 

1200.884 

1206.947 

1212.364 

1217.220 

2353.210 

2408.918 

2462.436 

2513.920 

2563.511 

1501.753 

1541.730 

1580.605 

1618.427 

1655.245 

1788.060 

1907.814 

2028.212 

2149.182 

2270.666 

534.252 

536.438 

538.434 

540.156 

541.619 

2184.183 

2262.698 

2341.119 

2419.397 

2497.749 

−54.327 

−53.722 

−53.167 

−52.656 

−52.187 

2600 

2700 

2800 

2900 

3000 

1221.589 

1225.531 

1229.099 

1232.339 

1235.287 

2611.338 

2657.516 

2702.151 

2745.340 

2787.168 

1691.103 

1726.046 

1760.114 

1793.347 

1825.781 

2392.610 

2514.969 

2637.704 

2760.778 

2884.162 

542.781 

543.649 

544.190 

544.371 

544.245 

2575.904 

2654.111 

2732.316 

2810.444 

2888.604 

−51.749 

−51.346 

−50.971 

−50.621 

−50.294 

3100 

3200 

3300 

3400 

3500 

1237.977 

1240.439 

1242.696 

1244.770 

1246.681 

2827.718 

2867.061 

2905.267 

2942.396 

2978.507 

1857.451 

1888.389 

1918.628 

1948.195 

1977.119 

3007.827 

3131.750 

3255.908 

3380.283 

3504.857 

543.718 

542.843 

541.597 

539.946 

537.897 

2966.677 

3044.865 

3123.136 

3201.340 

3279.577 

−49.987 

−49.701 

−49.434 

−49.182 

−48.944 

3600 

3700 

3800 

3900 

4000 

1248.445 

1250.075 

1251.586 

1252.988 

1254.292 

3013.652 

3047.880 

3081.238 

3113.767 

3145.507 

2005.426 

2033.140 

2060.284 

2086.881 

2112.952 

3629.614 

3754.541 

3879.625 

4004.855 

4130.219 

535.477 

532.648 

529.379 

525.720 

521.651 

3357.990 

3436.492 

3515.005 

3593.542 

3672.353 

−48.722 

−48.514 

−48.316 

−48.129 

−47.955 

4100 

4200 

4300 

4400 

4500 

1255.506 

1256.638 

1257.696 

1258.685 

1259.612 

3176.493 

3206.762 

3236.344 

3265.269 

3293.566 

2138.515 

2163.591 

2188.196 

2212.347 

2236.061 

4255.710 

4381.318 

4507.035 

4632.855 

4758.770 

517.128 

512.187 

506.811 

501.009 

494.801 

3751.178 

3830.108 

3909.050 

3988.234 

4067.623 

−47.790 

−47.633 

−47.485 

−47.345 

−47.215 

4600 

4700 

4800 

4900 

5000 

1260.481 

1261.297 

1262.065 

1262.788 

1263.469 

3321.260 

3348.377 

3374.940 

3400.970 

3426.489 

2259.353 

2282.236 

2304.725 

2326.832 

2348.571 

4884.775 

5010.864 

5137.033 

5263.276 

5389.589 

488.122 

480.992 

473.465 

465.452 

457.069 

4147.169 

4226.722 

4306.564 

4386.397 

4466.629 

−47.092 

−46.974 

−46.864 

−46.759 

−46.662 

1225
 
3.605. Anthra[9,1,2-cde]benzo[rst]pentaphene
 

Other names: Dinaphtho[1,2,3-cd,3',2',1'-lm]perylene 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 188-87-4 

Point Group: C2v 

Length: 20.16 Å 

Width: 9.209 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.189 

Cartesian coordinates:

C 7.1032 -2.0295 0.0000 C -1.4562 2.8097 0.0000 H 7.6064 1.3458 0.0000

C 7.7859 -0.7939 0.0000 C -2.8028 2.8159 0.0000 H 5.1866 -3.0175 0.0000

C 7.0838 0.3825 0.0000 C -3.5582 1.5821 0.0000 H 5.4828 2.5390 0.0000

C 5.7334 -2.0622 0.0000 C -4.9320 1.5897 0.0000 H 3.3631 3.7582 0.0000

C 4.9801 -0.8601 0.0000 C -2.8422 0.3406 0.0000 H 0.8855 3.7514 0.0000

C 5.6639 0.3723 0.0000 C -3.5460 -0.8696 0.0000 H 0.8922 -3.0452 0.0000

C 4.9318 1.5902 0.0000 C -2.8148 -2.0960 0.0000 H 3.3886 -3.0354 0.0000

C 3.5580 1.5824 0.0000 C -1.4555 -2.0996 0.0000 H -0.8858 3.7513 0.0000

C 2.8025 2.8161 0.0000 C -0.7127 -0.8793 0.0000 H -3.3635 3.7579 0.0000

C 1.4560 2.8098 0.0000 C -1.4090 0.3427 0.0000 H -5.4830 2.5384 0.0000

C 0.6970 1.5779 0.0000 C -4.9800 -0.8607 0.0000 H -3.3882 -3.0358 0.0000

C 1.4090 0.3428 0.0000 C -5.6639 0.3717 0.0000 H -0.8919 -3.0453 0.0000

C 0.7128 -0.8792 0.0000 C -7.0839 0.3818 0.0000 H -7.6066 1.3450 0.0000

C 1.4557 -2.0995 0.0000 C -7.7859 -0.7948 0.0000 H -8.8807 -0.7892 0.0000

C 2.8150 -2.0957 0.0000 C -7.1030 -2.0303 0.0000 H -7.6801 -2.9607 0.0000

C 3.5460 -0.8693 0.0000 C -5.7332 -2.0628 0.0000 H -5.1863 -3.0181 0.0000

C 2.8422 0.3409 0.0000 H 7.6804 -2.9599 0.0000

C -0.6972 1.5778 0.0000 H 8.8808 -0.7882 0.0000

1226
 
Table 3.605: Table of thermodynamic data as a function of temperature for Anthra[9,1,2­

cde]benzo[rst]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −61.246 543.143 543.143 ∞

100 131.880 375.644 909.053 −53.341 572.708 629.035 −328.567 

200 267.125 506.347 674.906 −33.712 557.007 691.637 −180.633 

250 344.824 574.249 647.948 −18.425 549.666 726.143 −151.716 

298.15 420.268 641.453 641.453 0.000 543.143 760.741 −133.276 

300 423.129 644.061 641.461 0.780 542.902 762.089 −132.689 

350 498.337 714.993 646.891 23.836 536.903 799.109 −119.258 

400 568.094 786.159 659.853 50.522 531.708 836.919 −109.288 

450 631.321 856.787 677.819 80.536 527.221 875.345 −101.605 

500 687.859 926.287 699.202 113.543 523.338 914.264 −95.511 

600 782.652 1060.423 748.327 187.257 517.039 993.075 −86.453 

700 857.505 1186.912 802.042 269.409 512.467 1072.806 −80.052 

800 917.381 1305.468 857.642 358.260 509.427 1153.066 −75.286 

900 966.027 1416.424 913.633 452.512 507.723 1233.617 −71.596 

1000 1006.091 1520.344 969.164 551.181 507.174 1314.311 −68.651 

1100 1039.453 1617.847 1023.749 653.507 507.553 1395.026 −66.243 

1200 1067.485 1709.527 1077.116 758.894 508.704 1475.648 −64.232 

1300 1091.217 1795.935 1129.118 866.861 510.416 1556.164 −62.526 

1400 1111.442 1877.562 1179.691 977.021 512.539 1636.536 −61.059 

1500 1128.783 1954.850 1228.815 1089.054 514.985 1716.748 −59.781 

1600 1143.735 2028.189 1276.503 1202.698 517.600 1796.778 −58.658 

1700 1156.695 2097.926 1322.788 1317.734 520.302 1876.613 −57.660 

1800 1167.984 2164.368 1367.711 1433.981 523.005 1956.367 −56.771 

1900 1177.864 2227.788 1411.322 1551.284 525.674 2035.907 −55.970 

2000 1186.552 2288.430 1453.673 1669.514 528.248 2115.340 −55.246 

2100 1194.222 2346.511 1494.816 1788.561 530.635 2194.632 −54.587 

2200 1201.023 2402.227 1534.804 1908.330 532.835 2273.816 −53.986 

2300 1207.077 2455.750 1573.689 2028.740 534.844 2352.906 −53.435 

2400 1212.485 2507.240 1611.521 2149.724 536.578 2431.852 −52.927 

2500 1217.334 2556.836 1648.348 2271.219 538.054 2510.872 −52.461 

2600 1221.695 2604.667 1684.215 2393.174 539.227 2589.694 −52.027 

2700 1225.631 2650.849 1719.166 2515.544 540.105 2668.568 −51.625 

2800 1229.193 2695.488 1753.242 2638.288 540.656 2747.440 −51.253 

2900 1232.426 2738.679 1786.482 2761.371 540.845 2826.233 −50.905 

3000 1235.370 2780.511 1818.923 2884.763 540.728 2905.059 −50.581 

3100 1238.056 2821.063 1850.599 3008.437 540.210 2983.798 −50.276 

3200 1240.513 2860.409 1881.544 3132.367 539.342 3062.652 −49.992 

3300 1242.766 2898.616 1911.788 3256.532 538.103 3141.588 −49.726 

3400 1244.837 2935.748 1941.361 3380.914 536.459 3220.457 −49.475 

3500 1246.744 2971.860 1970.291 3505.494 534.416 3299.359 −49.239 

3600 1248.504 3007.007 1998.602 3630.258 532.003 3378.436 −49.019 

3700 1250.132 3041.237 2026.321 3755.191 529.180 3457.602 −48.812 

3800 1251.640 3074.597 2053.470 3880.280 525.916 3536.780 −48.615 

3900 1253.040 3107.127 2080.072 4005.515 522.262 3615.981 −48.430 

4000 1254.341 3138.868 2106.146 4130.885 518.198 3695.455 −48.257 

4100 1255.553 3169.856 2131.714 4256.380 513.680 3774.945 −48.092 

4200 1256.683 3200.125 2156.794 4381.993 508.744 3854.539 −47.937 

4300 1257.738 3229.708 2181.402 4507.714 503.371 3934.143 −47.789 

4400 1258.726 3258.634 2205.557 4633.538 497.574 4013.991 −47.651 

4500 1259.651 3286.932 2229.275 4759.458 491.370 4094.044 −47.521 

4600 1260.519 3314.627 2252.569 4885.466 484.695 4174.253 −47.399 

4700 1261.334 3341.745 2275.456 5011.560 477.568 4254.469 −47.282 

4800 1262.100 3368.309 2297.948 5137.732 470.046 4334.974 −47.173 

4900 1262.822 3394.340 2320.058 5263.978 462.036 4415.470 −47.069 

5000 1263.502 3419.859 2341.800 5390.295 453.655 4496.366 −46.972 

1227
 
3.606. Dinaphtho[2,1,8-jkl:2'

,1',8'-uva]pentacene
 

Formula: C34H18 

Mass: 426.507 g/mol 

CAS Number: 123795-83-5 

Point Group: C2h 

Length: 20.12 Å 

Width: 9.625 Å 

Breadth: 3.888 Å 

L/B Ratio: 2.090 

Cartesian coordinates:

C 5.6833 -2.3317 0.0000 C -3.7240 0.2712 0.0000 H 1.7075 -3.0529 0.0000

C 4.3787 -2.6662 0.0000 C -5.1132 -0.0710 0.0000 H 0.6468 2.4137 0.0000

C 3.3373 -1.6573 0.0000 C -5.5022 -1.4259 0.0000 H -0.6467 -2.4137 0.0000

C 2.0125 -1.9990 0.0000 C -4.4916 -2.4378 0.0000 H -1.7075 3.0529 0.0000

C 0.9958 -0.9941 0.0000 C -3.1740 -2.1013 0.0000 H -4.0655 3.7167 0.0000

C 1.3598 0.3802 0.0000 C -2.7579 -0.7338 0.0000 H -6.4648 3.1003 0.0000

C 0.3560 1.3505 0.0000 C 6.1044 -0.9460 0.0000 H -8.2166 1.3752 0.0000

C -0.3559 -1.3506 0.0000 C 7.4462 -0.5957 0.0000 H -8.8893 -1.0103 0.0000

C -1.3597 -0.3803 0.0000 C 7.8247 0.7534 0.0000 H -7.1739 -2.8057 0.0000

C -0.9957 0.9940 0.0000 C 6.8738 1.7518 0.0000 H -4.8037 -3.4884 0.0000

C -2.0125 1.9990 0.0000 C 5.1132 0.0710 0.0000 H -2.3886 -2.8729 0.0000

C -3.3373 1.6573 0.0000 C 5.5021 1.4259 0.0000 H 8.2166 -1.3751 0.0000

C -4.3787 2.6661 0.0000 C 4.4916 2.4379 0.0000 H 8.8892 1.0105 0.0000

C -5.6833 2.3317 0.0000 C 3.1740 2.1014 0.0000 H 7.1739 2.8057 0.0000

C -6.1044 0.9460 0.0000 C 2.7579 0.7338 0.0000 H 4.8037 3.4884 0.0000

C -7.4462 0.5958 0.0000 C 3.7240 -0.2712 0.0000 H 2.3885 2.8729 0.0000

C -7.8247 -0.7533 0.0000 H 6.4649 -3.1003 0.0000

C -6.8739 -1.7517 0.0000 H 4.0656 -3.7168 0.0000

1228
 
Table 3.606: Table of thermodynamic data as a function of temperature for Dinaphtho[2,1,8­

jkl:2'

,1',8'-uva]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −60.668 537.677 537.677 ∞

100 128.543 374.610 904.122 −52.951 567.632 624.062 −325.970 

200 265.272 503.341 671.329 −33.598 551.656 686.887 −179.393 

250 343.728 570.916 644.448 −18.383 544.243 721.552 −150.757 

298.15 419.580 637.966 637.966 0.000 537.677 756.315 −132.501 

300 422.452 640.571 637.974 0.779 537.435 757.669 −131.919 

350 497.849 711.414 643.397 23.806 531.407 794.866 −118.625 

400 567.679 782.521 656.345 50.470 526.191 832.857 −108.758 

450 630.932 853.102 674.294 80.464 521.683 871.466 −101.155 

500 687.486 922.562 695.659 113.452 517.781 910.571 −95.125 

600 782.325 1056.633 744.748 187.131 511.447 989.757 −86.164 

700 857.249 1183.077 798.429 269.253 506.846 1069.869 −79.833 

800 917.208 1301.604 853.999 358.083 503.785 1150.515 −75.119 

900 965.931 1412.544 909.964 452.322 502.067 1231.453 −71.470 

1000 1006.060 1516.458 965.474 550.984 501.512 1312.535 −68.558 

1100 1039.472 1613.960 1020.042 653.310 501.891 1393.639 −66.177 

1200 1067.542 1705.644 1073.393 758.701 503.045 1474.649 −64.188 

1300 1091.300 1792.057 1125.384 866.675 504.765 1555.553 −62.502 

1400 1111.543 1873.692 1175.946 976.844 506.897 1636.313 −61.050 

1500 1128.896 1950.987 1225.062 1088.888 509.353 1716.912 −59.787 

1600 1143.854 2024.333 1272.744 1202.543 511.980 1797.328 −58.676 

1700 1156.816 2094.077 1319.023 1317.592 514.694 1877.548 −57.689 

1800 1168.106 2160.526 1363.942 1433.851 517.409 1957.687 −56.809 

1900 1177.985 2223.953 1407.549 1551.166 520.091 2037.610 −56.017 

2000 1186.669 2284.601 1449.897 1669.408 522.676 2117.427 −55.300 

2100 1194.337 2342.688 1491.037 1788.466 525.075 2197.101 −54.649 

2200 1201.134 2398.409 1531.024 1908.246 527.286 2276.667 −54.054 

2300 1207.183 2451.937 1569.908 2028.668 529.307 2356.139 −53.508 

2400 1212.587 2503.431 1607.738 2149.662 531.051 2435.466 −53.005 

2500 1217.432 2553.031 1644.564 2271.167 532.536 2514.867 −52.544 

2600 1221.789 2600.866 1680.431 2393.132 533.719 2594.069 −52.114 

2700 1225.720 2647.051 1715.381 2515.510 534.606 2673.323 −51.717 

2800 1229.278 2691.693 1749.457 2638.263 535.166 2752.574 −51.349 

2900 1232.508 2734.888 1782.696 2761.355 535.364 2831.747 −51.004 

3000 1235.448 2776.722 1815.137 2884.755 535.255 2910.952 −50.683 

3100 1238.130 2817.276 1846.813 3008.436 534.744 2990.069 −50.381 

3200 1240.584 2856.625 1877.758 3132.374 533.883 3069.301 −50.100 

3300 1242.834 2894.835 1908.002 3256.546 532.652 3148.616 −49.837 

3400 1244.902 2931.968 1937.575 3380.934 531.014 3227.863 −49.589 

3500 1246.806 2968.082 1966.505 3505.521 528.977 3307.143 −49.355 

3600 1248.564 3003.231 1994.817 3630.291 526.570 3386.597 −49.137 

3700 1250.189 3037.463 2022.536 3755.229 523.753 3466.142 −48.932 

3800 1251.695 3070.823 2049.685 3880.324 520.495 3545.696 −48.738 

3900 1253.092 3103.355 2076.287 4005.565 516.846 3625.275 −48.554 

4000 1254.391 3135.097 2102.362 4130.940 512.787 3705.126 −48.383 

4100 1255.601 3166.086 2127.930 4256.440 508.274 3784.993 −48.220 

4200 1256.729 3196.357 2153.010 4382.057 503.343 3864.964 −48.067 

4300 1257.783 3225.941 2177.619 4507.783 497.975 3944.945 −47.921 

4400 1258.769 3254.868 2201.775 4633.611 492.182 4025.170 −47.784 

4500 1259.692 3283.167 2225.492 4759.535 485.982 4105.599 −47.656 

4600 1260.558 3310.863 2248.787 4885.548 479.311 4186.184 −47.535 

4700 1261.372 3337.982 2271.674 5011.645 472.188 4266.777 −47.419 

4800 1262.137 3364.546 2294.167 5137.821 464.669 4347.658 −47.311 

4900 1262.857 3390.578 2316.278 5264.071 456.663 4428.531 −47.208 

5000 1263.536 3416.098 2338.020 5390.391 448.286 4509.802 −47.113 

1229
 
3.607. Naphtho[2,1-c:7,8-c'

]diphenanthrene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 20495-12-9 

Point Group: C2 

Length: 11.42 Å 

Width: 10.52 Å 

Breadth: 8.497 Å 

L/B Ratio: 1.085 

Cartesian coordinates:

C -0.0243 1.0355 -2.2537 C 0.5774 2.0620 -2.9420 H 0.6976 4.5748 0.8434

C 0.1112 1.1998 1.1194 C 2.8219 -1.3594 -1.9420 H -1.7667 4.5646 0.4641

C 0.7185 0.0854 1.8154 C 1.9535 2.0191 -3.2255 H -3.8409 3.3613 0.2453

C -0.0254 -1.0355 2.2536 C 0.1316 3.6365 0.8254 H -5.0845 1.2048 0.0800

C 0.1099 -1.2001 -1.1198 C -1.2087 3.6295 0.5874 H -5.0857 -1.1997 -0.0810

C 0.7185 -0.0862 -1.8157 C -1.9011 2.3927 0.4501 H -3.8442 -3.3574 -0.2449

C 2.0773 0.1587 2.1848 C -1.1999 1.1746 0.5191 H -1.7713 -4.5629 -0.4637

C 2.6896 -0.9221 2.8602 C -3.3140 2.4003 0.2498 H 0.6930 -4.5756 -0.8430

C 1.9509 -2.0203 3.2272 C -3.9899 1.2271 0.1279 H 2.4204 -2.8575 3.7535

C 0.5749 -2.0620 2.9432 C -3.2710 0.0017 -0.0004 H 3.8920 -1.3719 -2.1771

C 2.0773 -0.1608 -2.1848 C -1.8662 0.0009 -0.0002 H -1.1021 -1.0794 2.0456

C 0.8024 -2.4197 -1.1295 C -3.9912 -1.2231 -0.1286 H -0.0173 -2.9208 3.2758

C 2.1889 -2.4671 -1.4842 C -3.3163 -2.3970 -0.2498 H 2.7246 -3.4159 -1.3650

C 0.1279 -3.6369 -0.8254 C -1.9035 -2.3908 -0.4500 H 3.7572 -0.8629 3.1006

C 0.8049 2.4187 1.1291 C -1.2011 -1.1735 -0.5193 H 3.8936 1.3675 2.1760

C 2.1916 2.4645 1.4833 C -1.2124 -3.6284 -0.5872 H 2.4241 2.8562 -3.7509

C 2.8234 1.3562 1.9414 H 2.7285 3.4125 1.3633 H -0.0135 2.9220 -3.2739

C 2.6909 0.9198 -2.8592 H 3.7585 0.8597 -3.0993 H -1.1011 1.0798 -2.0466

1230
 
Table 3.607: Table of thermodynamic data as a function of temperature for Naphtho[2,1-c:7,8­

c'

]diphenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −64.200 664.356 664.356 ∞

100 140.304 378.745 936.679 −55.793 696.936 763.026 −398.555 

200 279.252 516.265 692.064 −35.160 679.546 836.074 −218.356 

250 359.614 587.153 663.958 −19.201 671.480 876.141 −183.056 

298.15 437.715 657.190 657.190 0.000 664.356 916.224 −160.515 

300 440.676 659.907 657.199 0.813 664.094 917.785 −159.797 

350 518.444 733.739 662.852 24.811 657.588 960.597 −143.358 

400 590.432 807.740 676.341 52.560 651.999 1004.264 −131.141 

450 655.551 881.112 695.026 83.739 647.216 1048.590 −121.715 

500 713.689 953.250 717.254 117.998 643.124 1093.438 −114.228 

600 811.064 1092.333 768.282 194.431 636.614 1184.150 −103.087 

700 888.004 1223.363 824.033 279.531 632.052 1275.800 −95.199 

800 949.700 1346.112 881.706 371.525 629.202 1367.964 −89.317 

900 999.991 1460.972 939.759 469.092 627.839 1460.387 −84.757 

1000 1041.554 1568.550 997.317 571.233 627.759 1552.907 −81.114 

1100 1076.278 1669.497 1053.883 677.175 628.715 1645.395 −78.132 

1200 1105.539 1764.436 1109.180 786.307 630.532 1737.735 −75.640 

1300 1130.373 1853.933 1163.060 898.136 632.985 1829.909 −73.525 

1400 1151.584 1938.499 1215.456 1012.261 635.910 1921.881 −71.705 

1500 1169.802 2018.587 1266.352 1128.353 639.206 2013.634 −70.120 

1600 1185.535 2094.599 1315.762 1246.138 642.712 2105.146 −68.725 

1700 1199.189 2166.891 1363.720 1365.390 646.336 2196.405 −67.486 

1800 1211.096 2235.779 1410.269 1485.918 649.986 2287.530 −66.381 

1900 1221.527 2301.545 1455.461 1607.560 653.622 2378.386 −65.385 

2000 1230.707 2364.440 1499.349 1730.182 657.177 2469.086 −64.485 

2100 1238.818 2424.687 1541.988 1853.666 660.556 2559.593 −63.665 

2200 1246.013 2482.486 1583.433 1977.915 663.756 2649.948 −62.916 

2300 1252.422 2538.017 1623.738 2102.843 666.772 2740.160 −62.230 

2400 1258.149 2591.443 1662.953 2228.376 669.516 2830.186 −61.596 

2500 1263.287 2642.909 1701.128 2354.453 672.003 2920.244 −61.014 

2600 1267.910 2692.548 1738.311 2481.017 674.186 3010.063 −60.472 

2700 1272.083 2740.479 1774.546 2608.020 676.073 3099.894 −59.970 

2800 1275.861 2786.811 1809.875 2735.420 677.632 3189.688 −59.503 

2900 1279.291 2831.643 1844.340 2863.180 678.824 3279.366 −59.067 

3000 1282.414 2875.067 1877.977 2991.268 679.706 3369.042 −58.659 

3100 1285.265 2917.164 1910.824 3119.654 680.180 3458.598 −58.276 

3200 1287.874 2958.011 1942.914 3248.313 680.299 3548.237 −57.918 

3300 1290.266 2997.678 1974.278 3377.222 680.039 3637.927 −57.582 

3400 1292.465 3036.230 2004.948 3506.360 679.367 3727.522 −57.265 

3500 1294.491 3073.725 2034.951 3635.709 678.289 3817.121 −56.966 

3600 1296.361 3110.218 2064.315 3765.253 676.831 3906.864 −56.686 

3700 1298.090 3145.761 2093.065 3894.977 674.954 3996.676 −56.422 

3800 1299.693 3180.401 2121.225 4024.867 672.626 4086.468 −56.171 

3900 1301.180 3214.180 2148.818 4154.911 669.899 4176.263 −55.934 

4000 1302.563 3247.141 2175.866 4285.099 666.751 4266.307 −55.711 

4100 1303.851 3279.321 2202.389 4415.421 663.138 4356.342 −55.499 

4200 1305.052 3310.755 2228.406 4545.867 659.096 4446.460 −55.299 

4300 1306.174 3341.477 2253.935 4676.429 654.606 4536.566 −55.107 

4400 1307.224 3371.517 2278.995 4807.099 649.681 4626.898 −54.927 

4500 1308.208 3400.905 2303.601 4937.871 644.337 4717.416 −54.757 

4600 1309.130 3429.668 2327.769 5068.739 638.510 4808.068 −54.596 

4700 1309.997 3457.832 2351.514 5199.695 632.219 4898.709 −54.442 

4800 1310.812 3485.421 2374.851 5330.736 625.522 4989.620 −54.297 

4900 1311.579 3512.457 2397.792 5461.856 618.326 5080.507 −54.158 

5000 1312.303 3538.962 2420.351 5593.051 610.748 5171.780 −54.028 

1231
 
3.608. Phenanthro[2,1-f]picene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 111381-82-9 

Point Group: C2 

Length: 16.09 Å 

Width: 13.72 Å 

Breadth: 6.264 Å 

L/B Ratio: 1.172 

Cartesian coordinates:

C 5.0557 1.4663 0.4702 C -1.5530 0.2477 0.1931 H -3.5896 4.4961 1.4687

C 3.7264 1.4037 -0.0061 C -2.8986 0.2379 -0.2071 H -5.4598 0.5953 -1.0120

C 3.2036 2.5033 -0.7079 C -3.4482 -0.9371 -0.7781 H -1.4946 3.2791 1.8124

C 4.0059 3.6471 -0.9181 C -2.7123 -2.0867 -0.8218 H 0.0564 1.3231 -1.3626

C 5.2942 3.6873 -0.4392 C -1.0773 1.3660 0.9593 H -3.1582 -3.0295 -1.1738

C 5.8228 2.5873 0.2597 C -1.8654 2.4395 1.2130 H -4.4895 -0.9113 -1.1339

C 1.8648 2.4402 -1.2137 C -3.2045 2.5018 0.7080 H 2.2825 -4.5710 0.9990

C 1.0773 1.3661 -0.9606 C -3.7267 1.4023 0.0056 H 1.1306 -6.7263 0.5206

C 1.5533 0.2481 -0.1942 C -4.0076 3.6449 0.9196 H -1.1294 -6.7267 -0.5171

C 2.8988 0.2388 0.2062 C -5.2959 3.6844 0.4408 H -2.2814 -4.5719 -0.9976

C 0.7255 -0.8920 0.0695 C -5.8240 2.5848 -0.2592 H 4.4900 -0.9099 1.1334

C 1.3558 -2.0941 0.4110 C -5.0561 1.4643 -0.4705 H 3.1595 -3.0284 1.1730

C 2.7132 -2.0857 0.8210 C 1.2732 -4.5819 0.5600 H -0.0563 1.3234 1.3612

C 3.4489 -0.9361 0.7771 C 0.6385 -5.7757 0.2905 H 1.4937 3.2797 -1.8129

C -0.7249 -0.8922 -0.0704 C -0.6373 -5.7760 -0.2880 H 3.5870 4.4990 -1.4657

C -1.3549 -2.0946 -0.4118 C -1.2721 -4.5824 -0.5586 H 5.9173 4.5732 -0.5988

C -0.6495 -3.3533 -0.2657 H -6.8518 2.6286 -0.6337 H 6.8507 2.6314 0.6342

C 0.6506 -3.3530 0.2659 H -5.9199 4.5696 0.6015 H 5.4596 0.5975 1.0120

1232
 
Table 3.608: Table of thermodynamic data as a function of temperature for Phenanthro[2,1-f]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −64.408 598.460 598.460 ∞

100 142.457 389.000 947.224 −55.822 631.012 696.076 −363.585 

200 279.275 527.450 702.787 −35.068 613.743 768.034 −200.586 

250 358.606 598.227 674.766 −19.135 605.651 807.544 −168.724 

298.15 436.004 668.023 668.023 0.000 598.460 847.099 −148.405 

300 438.943 670.729 668.031 0.809 598.195 848.639 −147.758 

350 516.264 744.257 673.661 24.709 591.591 890.918 −132.959 

400 588.018 817.950 687.094 52.342 585.886 934.067 −121.974 

450 653.046 891.031 705.702 83.398 580.980 977.890 −113.508 

500 711.187 962.904 727.841 117.532 576.762 1022.249 −106.791 

600 808.697 1101.541 778.675 193.720 570.008 1112.018 −96.808 

700 885.827 1232.221 834.231 278.592 565.218 1202.765 −89.750 

800 947.711 1354.692 891.719 370.378 562.160 1294.058 −84.492 

900 998.173 1469.327 949.599 467.755 560.607 1385.635 −80.418 

1000 1039.891 1576.721 1006.999 569.722 560.352 1477.329 −77.166 

1100 1074.754 1677.517 1063.421 675.505 561.149 1569.008 −74.504 

1200 1104.142 1772.328 1118.586 784.491 562.821 1660.552 −72.280 

1300 1129.092 1861.719 1172.345 896.186 565.140 1751.943 −70.392 

1400 1150.407 1946.194 1224.631 1010.188 567.943 1843.141 −68.767 

1500 1168.721 2026.204 1275.426 1126.168 571.126 1934.128 −67.351 

1600 1184.539 2102.149 1324.743 1243.850 574.528 2024.882 −66.104 

1700 1198.270 2174.382 1372.614 1363.006 578.056 2115.389 −64.997 

1800 1210.248 2243.220 1419.084 1483.445 581.617 2205.767 −64.008 

1900 1220.743 2308.942 1464.202 1605.006 585.172 2295.882 −63.117 

2000 1229.979 2371.798 1508.022 1727.552 588.652 2385.844 −62.311 

2100 1238.142 2432.011 1550.598 1850.966 591.960 2475.617 −61.576 

2200 1245.385 2489.780 1591.984 1975.150 595.096 2565.241 −60.905 

2300 1251.836 2545.284 1632.233 2100.017 598.051 2654.724 −60.289 

2400 1257.603 2598.686 1671.397 2225.494 600.738 2744.025 −59.721 

2500 1262.776 2650.131 1709.523 2351.518 603.172 2833.361 −59.199 

2600 1267.431 2699.750 1746.660 2478.032 605.306 2922.458 −58.712 

2700 1271.634 2747.663 1782.852 2604.989 607.147 3011.569 −58.261 

2800 1275.439 2793.979 1818.142 2732.346 608.662 3100.647 −57.842 

2900 1278.894 2838.797 1852.568 2860.065 609.813 3189.608 −57.450 

3000 1282.040 2882.208 1886.170 2988.114 610.656 3278.569 −57.084 

3100 1284.912 2924.293 1918.982 3116.464 611.094 3367.412 −56.739 

3200 1287.540 2965.130 1951.039 3245.088 611.179 3456.338 −56.418 

3300 1289.950 3004.787 1982.373 3373.965 610.887 3545.317 −56.117 

3400 1292.166 3043.329 2013.014 3503.072 610.184 3634.202 −55.832 

3500 1294.207 3080.815 2042.989 3632.392 609.076 3723.091 −55.563 

3600 1296.091 3117.301 2072.327 3761.908 607.590 3812.126 −55.311 

3700 1297.833 3152.837 2101.052 3891.605 605.688 3901.230 −55.074 

3800 1299.448 3187.469 2129.188 4021.471 603.335 3990.315 −54.850 

3900 1300.947 3221.243 2156.758 4151.491 600.583 4079.403 −54.636 

4000 1302.340 3254.198 2183.784 4281.656 597.412 4168.741 −54.437 

4100 1303.638 3286.372 2210.285 4411.956 593.778 4258.071 −54.247 

4200 1304.849 3317.801 2236.282 4542.381 589.715 4347.483 −54.068 

4300 1305.980 3348.518 2261.792 4672.923 585.205 4436.885 −53.896 

4400 1307.038 3378.555 2286.833 4803.575 580.261 4526.513 −53.735 

4500 1308.029 3407.939 2311.421 4934.329 574.899 4616.328 −53.584 

4600 1308.959 3436.698 2335.572 5065.178 569.055 4706.276 −53.440 

4700 1309.832 3464.858 2359.301 5196.118 562.747 4796.214 −53.303 

4800 1310.654 3492.443 2382.622 5327.143 556.033 4886.424 −53.174 

4900 1311.427 3519.476 2405.548 5458.248 548.822 4976.608 −53.050 

5000 1312.156 3545.978 2428.092 5589.427 541.229 5067.180 −52.935 

1233
 
3.609. Benzo[j]benzo[2,1-a:3,4-a'

]dianthracene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 122961-15-3 

Point Group: C1 

Length: 14.13 Å 

Width: 12.26 Å 

Breadth: 7.882 Å 

L/B Ratio: 1.152 

Cartesian coordinates:

C -0.0136 4.8094 0.6815 C -0.5965 -1.8408 0.2360 H 2.0700 3.8879 3.1990

C -0.6569 3.5594 0.4301 C -0.2408 -3.0430 0.8989 H 0.9898 1.6850 2.7936

C -0.2856 2.4261 1.1913 C -1.2672 -3.9684 1.2979 H 3.7390 -3.7959 1.3493

C 0.7107 2.5669 2.2055 C -2.5481 -3.7613 0.9210 H 5.5381 -2.4115 0.3449

C 1.3036 3.7748 2.4252 C 0.4250 -1.0793 -0.3409 H 0.1785 -0.1853 -0.9401

C 0.9392 4.9097 1.6515 C 1.7695 -1.4205 -0.1890 H 1.3660 -4.2877 1.6339

C -0.8926 1.1845 0.9332 C 2.1150 -2.5684 0.5635 H -3.3301 -4.4964 1.1443

C -1.8462 1.0406 -0.0672 C 1.1041 -3.3728 1.0876 H -0.9754 -4.8604 1.8636

C -2.2852 2.2091 -0.7582 C 2.8255 -0.6217 -0.7832 H -5.6067 -1.2323 -1.4100

C -1.6725 3.4340 -0.5319 C 4.1671 -0.9907 -0.5837 H -4.9477 -3.2678 -0.1334

C -2.5029 -0.2319 -0.3394 C 4.4818 -2.1547 0.2044 H -3.7172 3.0223 -2.1960

C -3.7544 -0.1845 -0.9706 C 3.5027 -2.9081 0.7515 H -5.0972 0.9535 -2.2593

C -4.1741 1.0031 -1.6701 C 2.5357 0.5206 -1.5550 H -0.5992 0.3172 1.5414

C -3.4356 2.1313 -1.6235 C 3.5523 1.2669 -2.1112 H -1.9993 4.3219 -1.0873

C -2.0032 -1.5120 0.0661 C 4.8898 0.8962 -1.9116 H 1.4811 0.8031 -1.6990

C -2.9291 -2.5540 0.2384 C 5.1950 -0.2171 -1.1578 H 3.3198 2.1530 -2.7107

C -4.2492 -2.4326 -0.2589 H 6.2390 -0.5102 -0.9987 H 1.4365 5.8648 1.8498

C -4.6228 -1.3020 -0.9322 H 5.6893 1.4967 -2.3575 H -0.3045 5.6796 0.0825

1234
 
Table 3.609: Table of thermodynamic data as a function of temperature for Benzo[j]benzo[2,1-a:3,4­

a'

]dianthracene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −64.306 604.781 604.781 ∞

100 140.683 396.866 953.931 −55.706 637.448 701.726 −366.536 

200 278.820 534.445 709.791 −35.069 620.062 772.954 −201.871 

250 358.670 605.181 681.761 −19.145 611.962 812.116 −169.679 

298.15 436.334 675.014 675.014 0.000 604.781 851.335 −149.147 

300 439.280 677.722 675.022 0.810 604.517 852.863 −148.494 

350 516.695 751.311 680.657 24.729 597.932 894.790 −133.537 

400 588.449 825.062 694.101 52.384 592.249 937.585 −122.434 

450 653.441 898.192 712.724 83.461 587.363 981.051 −113.875 

500 711.539 970.105 734.878 117.613 583.164 1025.051 −107.084 

600 808.999 1108.801 785.745 193.833 576.442 1114.097 −96.989 

700 886.130 1239.526 841.332 278.736 571.683 1204.116 −89.850 

800 948.042 1362.039 898.847 370.554 568.657 1294.676 −84.532 

900 998.538 1476.715 956.754 467.965 567.138 1385.516 −80.412 

1000 1040.284 1584.150 1014.180 569.970 566.921 1476.469 −77.121 

1100 1075.166 1684.984 1070.626 675.794 567.759 1567.403 −74.428 

1200 1104.562 1779.832 1125.814 784.821 569.472 1658.199 −72.178 

1300 1129.511 1869.256 1179.596 896.558 571.833 1748.838 −70.268 

1400 1150.819 1953.762 1231.903 1010.602 574.677 1839.281 −68.623 

1500 1169.121 2033.800 1282.719 1126.622 577.901 1929.509 −67.190 

1600 1184.924 2109.770 1332.055 1244.343 581.342 2019.502 −65.929 

1700 1198.639 2182.027 1379.946 1363.537 584.908 2109.246 −64.808 

1800 1210.599 2250.885 1426.434 1484.013 588.505 2198.859 −63.808 

1900 1221.076 2316.626 1471.569 1605.608 592.095 2288.206 −62.906 

2000 1230.296 2379.498 1515.405 1728.186 595.607 2377.399 −62.090 

2100 1238.441 2439.726 1557.996 1851.631 598.946 2466.401 −61.347 

2200 1245.668 2497.508 1599.397 1975.844 602.110 2555.253 −60.668 

2300 1252.104 2553.025 1639.660 2100.738 605.093 2643.963 −60.045 

2400 1257.856 2606.438 1678.837 2226.242 607.806 2732.489 −59.470 

2500 1263.015 2657.892 1716.976 2352.290 610.265 2821.049 −58.941 

2600 1267.657 2707.521 1754.126 2478.827 612.422 2909.370 −58.449 

2700 1271.847 2755.442 1790.329 2605.806 614.285 2997.704 −57.993 

2800 1275.641 2801.766 1825.629 2733.184 615.820 3086.003 −57.569 

2900 1279.086 2846.591 1860.066 2860.923 616.992 3174.185 −57.172 

3000 1282.222 2890.008 1893.678 2988.991 617.853 3262.366 −56.802 

3100 1285.085 2932.099 1926.500 3117.358 618.309 3350.429 −56.453 

3200 1287.704 2972.941 1958.566 3245.999 618.410 3438.574 −56.128 

3300 1290.106 3012.603 1989.908 3374.892 618.134 3526.772 −55.823 

3400 1292.314 3051.150 2020.557 3504.014 617.447 3614.875 −55.535 

3500 1294.348 3088.640 2050.541 3633.349 616.354 3702.981 −55.263 

3600 1296.226 3125.130 2079.886 3762.879 614.881 3791.234 −55.008 

3700 1297.962 3160.669 2108.618 3892.589 612.992 3879.555 −54.768 

3800 1299.571 3195.305 2136.761 4022.467 610.652 3967.856 −54.541 

3900 1301.064 3229.082 2164.338 4152.499 607.912 4056.161 −54.325 

4000 1302.453 3262.040 2191.370 4282.676 604.753 4144.715 −54.123 

4100 1303.746 3294.217 2217.878 4412.987 601.130 4233.260 −53.931 

4200 1304.952 3325.648 2243.881 4543.422 597.077 4321.888 −53.749 

4300 1306.079 3356.368 2269.397 4673.975 592.578 4410.505 −53.576 

4400 1307.133 3386.406 2294.443 4804.636 587.643 4499.348 −53.413 

4500 1308.120 3415.792 2319.037 4935.399 582.290 4588.377 −53.259 

4600 1309.047 3444.554 2343.193 5066.258 576.455 4677.540 −53.114 

4700 1309.917 3472.716 2366.927 5197.206 570.155 4766.693 −52.975 

4800 1310.735 3500.303 2390.253 5328.239 563.450 4856.116 −52.844 

4900 1311.505 3527.337 2413.184 5459.352 556.247 4945.515 −52.719 

5000 1312.231 3553.840 2435.732 5590.539 548.662 5035.300 −52.602 

1235
 
3.610. Tetrabenzo[a,c,j,l]naphthacene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 215-95-2 

Point Group: D2h 

Length: 16.57 Å 

Width: 11.66 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.422 

Cartesian coordinates:

C 6.1357 -2.8261 0.0000 C -1.2356 1.3950 0.0000 H 2.7765 -3.3854 0.0000

C 6.1286 -1.4433 0.0000 C -1.2345 -1.3959 0.0000 H 4.9328 -4.6223 0.0000

C 3.7310 -2.8371 0.0000 C -2.4356 -0.7157 0.0000 H 7.0767 0.8909 0.0000

C 4.9292 -3.5276 0.0000 C -2.4362 0.7138 0.0000 H 7.0825 3.3768 0.0000

C 3.7060 -1.4329 0.0000 C -3.7048 -1.4360 0.0000 H 4.9290 4.6264 0.0000

C 4.9206 -0.7271 0.0000 C -4.9200 -0.7312 0.0000 H 2.7738 3.3878 0.0000

C 3.7049 1.4360 0.0000 C -6.1274 -1.4483 0.0000 H 1.2316 2.4979 0.0000

C 4.9201 0.7312 0.0000 C -6.1333 -2.8312 0.0000 H 1.2337 -2.4968 0.0000

C 6.1274 1.4483 0.0000 C -4.9263 -3.5316 0.0000 H -1.2336 2.4969 0.0000

C 6.1334 2.8312 0.0000 C -3.7287 -2.8402 0.0000 H -1.2315 -2.4979 0.0000

C 4.9263 3.5316 0.0000 C -4.9206 0.7271 0.0000 H -7.0766 -0.8909 0.0000

C 3.7287 2.8402 0.0000 C -3.7060 1.4330 0.0000 H -7.0825 -3.3768 0.0000

C 2.4362 -0.7137 0.0000 C -3.7312 2.8372 0.0000 H -4.9290 -4.6264 0.0000

C 2.4356 0.7158 0.0000 C -4.9294 3.5275 0.0000 H -2.7737 -3.3877 0.0000

C 1.2345 1.3960 0.0000 C -6.1359 2.8260 0.0000 H -2.7767 3.3856 0.0000

C 1.2357 -1.3949 0.0000 C -6.1286 1.4431 0.0000 H -4.9331 4.6223 0.0000

C 0.0003 -0.7062 0.0000 H 7.0853 -3.3710 0.0000 H -7.0855 3.3707 0.0000

C -0.0003 0.7063 0.0000 H 7.0773 -0.8851 0.0000 H -7.0773 0.8849 0.0000

1236
 
Table 3.610: Table of thermodynamic data as a function of temperature for Tetrabenzo[a,c,j,l]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −65.036 565.468 565.468 ∞

100 145.842 397.040 956.986 −55.995 597.847 662.107 −345.842 

200 279.940 536.937 712.169 −35.046 580.771 733.165 −191.479 

250 358.325 607.755 684.176 −19.105 572.688 772.199 −161.339 

298.15 435.115 677.445 677.445 0.000 565.468 811.297 −142.133 

300 438.036 680.145 677.453 0.808 565.201 812.820 −141.522 

350 514.985 753.503 683.071 24.651 558.541 854.632 −127.544 

400 586.544 827.011 696.472 52.216 552.767 897.324 −117.176 

450 651.495 899.913 715.035 83.195 547.785 940.698 −109.191 

500 709.629 971.622 737.120 117.251 543.489 984.617 −102.860 

600 807.235 1109.982 787.837 193.287 536.583 1073.529 −93.457 

700 884.512 1240.447 843.274 278.021 531.655 1163.443 −86.815 

800 946.544 1362.752 900.649 369.683 528.473 1253.922 −81.871 

900 997.141 1477.258 958.425 466.950 526.810 1344.699 −78.043 

1000 1038.977 1584.550 1015.730 568.820 526.458 1435.606 −74.987 

1100 1073.942 1685.263 1072.066 674.517 527.168 1526.506 −72.486 

1200 1103.418 1780.008 1127.153 783.426 528.763 1617.279 −70.397 

1300 1128.443 1869.343 1180.842 895.052 531.014 1707.905 −68.623 

1400 1149.823 1953.773 1233.064 1008.993 533.755 1798.343 −67.096 

1500 1168.193 2033.745 1283.800 1124.917 536.882 1888.573 −65.765 

1600 1184.061 2109.657 1333.064 1242.548 540.234 1978.575 −64.593 

1700 1197.836 2181.863 1380.887 1361.659 543.717 2068.333 −63.551 

1800 1209.851 2250.677 1427.312 1482.057 547.237 2157.964 −62.621 

1900 1220.380 2316.379 1472.389 1603.580 550.754 2247.334 −61.782 

2000 1229.646 2379.217 1516.171 1726.091 554.199 2336.553 −61.023 

2100 1237.835 2439.414 1558.712 1849.473 557.475 2425.585 −60.332 

2200 1245.102 2497.169 1600.065 1973.627 560.581 2514.470 −59.700 

2300 1251.574 2552.661 1640.284 2098.467 563.509 2603.215 −59.120 

2400 1257.359 2606.052 1679.419 2223.919 566.171 2691.778 −58.584 

2500 1262.549 2657.487 1717.520 2349.919 568.581 2780.378 −58.092 

2600 1267.220 2707.098 1754.632 2476.412 570.693 2868.740 −57.633 

2700 1271.436 2755.004 1790.801 2603.348 572.514 2957.117 −57.208 

2800 1275.254 2801.313 1826.068 2730.686 574.009 3045.461 −56.813 

2900 1278.721 2846.125 1860.474 2858.387 575.143 3133.689 −56.443 

3000 1281.877 2889.529 1894.056 2986.419 575.969 3221.917 −56.097 

3100 1284.758 2931.609 1926.850 3114.753 576.391 3310.028 −55.772 

3200 1287.395 2972.441 1958.890 3243.363 576.461 3398.223 −55.469 

3300 1289.813 3012.094 1990.208 3372.225 576.155 3486.471 −55.185 

3400 1292.036 3050.632 2020.832 3501.319 575.439 3574.626 −54.916 

3500 1294.084 3088.115 2050.793 3630.627 574.318 3662.785 −54.663 

3600 1295.975 3124.597 2080.117 3760.131 572.820 3751.090 −54.426 

3700 1297.723 3160.130 2108.828 3889.817 570.906 3839.464 −54.202 

3800 1299.343 3194.760 2136.952 4019.671 568.543 3927.820 −53.991 

3900 1300.847 3228.530 2164.510 4149.681 565.781 4016.180 −53.790 

4000 1302.245 3261.483 2191.524 4279.837 562.601 4104.789 −53.602 

4100 1303.547 3293.655 2218.014 4410.127 558.957 4193.390 −53.423 

4200 1304.762 3325.082 2244.000 4540.543 554.885 4282.075 −53.254 

4300 1305.897 3355.797 2269.500 4671.077 550.367 4370.749 −53.093 

4400 1306.959 3385.831 2294.531 4801.720 545.414 4459.648 −52.942 

4500 1307.953 3415.214 2319.110 4932.467 540.044 4548.736 −52.799 

4600 1308.886 3443.971 2343.252 5063.309 534.193 4637.957 −52.665 

4700 1309.763 3472.130 2366.972 5194.242 527.878 4727.167 −52.535 

4800 1310.587 3499.714 2390.285 5325.260 521.157 4816.650 −52.415 

4900 1311.363 3526.745 2413.203 5456.358 513.939 4906.107 −52.299 

5000 1312.094 3553.246 2435.740 5587.531 506.340 4995.952 −52.191 

1237
 
3.611. Benzo[6,7]phenanthro[4,3-b]chrysene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 119123-34-1 

Point Group: C1 

Length: 18.87 Å 

Width: 12.04 Å 

Breadth: 5.147 Å 

L/B Ratio: 1.567 

Cartesian coordinates:

C 4.8883 4.0552 -0.6469 C -1.3822 -2.1015 -0.2856 H 7.4871 2.1048 0.4268

C 6.1998 3.6872 -0.2356 C 0.3457 -0.0190 0.3549 H 2.8783 3.4045 -1.0083

C 6.4800 2.4004 0.1121 C -1.0303 0.2102 0.3182 H 6.7410 -0.2397 0.6400

C 3.8908 3.1288 -0.6921 C -1.9150 -0.8379 -0.0356 H 2.1283 1.1252 -0.6665

C 4.1474 1.7705 -0.3234 C -2.9007 1.7346 0.5735 H 6.0689 -2.5377 0.7791

C 5.4565 1.4029 0.0702 C -1.5679 1.5057 0.6329 H 4.3486 -4.2931 0.4174

C 5.7187 0.0625 0.3796 C -3.8198 0.6962 0.1996 H 2.1792 -4.9635 -0.1879

C 3.1290 0.8067 -0.3397 C -3.3367 -0.5754 -0.0997 H -0.2256 -4.4746 -0.5811

C 3.3607 -0.5157 0.0322 C -4.2479 -1.6109 -0.4666 H -2.0697 -2.9297 -0.5232

C 4.7053 -0.8904 0.3335 C -5.5858 -1.3760 -0.5330 H 1.0000 0.8145 0.6502

C 5.0357 -2.2761 0.5233 C -5.2327 0.9565 0.1333 H -3.3208 2.7245 0.8098

C 4.0955 -3.2291 0.3410 C -6.1096 -0.0818 -0.2341 H -0.8715 2.3021 0.9201

C 2.3255 -1.5394 0.0506 C -7.5025 0.1687 -0.3023 H -3.8314 -2.6049 -0.6920

C 2.7303 -2.8714 0.0768 C -7.9977 1.4147 -0.0124 H -6.2832 -2.1729 -0.8155

C 1.7989 -3.9358 -0.1537 C -7.1230 2.4569 0.3566 H -8.1752 -0.6474 -0.5897

C 0.4865 -3.6733 -0.3531 C -5.7717 2.2337 0.4281 H -9.0735 1.6111 -0.0643

C 0.8988 -1.2662 0.0430 H 4.6974 5.0966 -0.9258 H -7.5341 3.4456 0.5852

C -0.0056 -2.3332 -0.2187 H 6.9777 4.4571 -0.2065 H -5.0785 3.0389 0.7152

1238
 
Table 3.611: Table of thermodynamic 

Benzo[6,7]phenanthro[4,3-b]chrysene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

141.664 

279.211 

358.860 

S ◦

0.0 

400.868 

538.945 

609.746 

− G◦−H◦(298 K) 

T

∞

958.814 

714.390 

686.348 

H◦(T) − H◦(Tr) 

−64.440 

−55.795 

−35.089 

−19.151 

Δf H◦

584.210 

616.789 

599.471 

591.385 

Δf G◦

584.210 

680.666 

751.464 

790.398 

log Kf

∞

−355.536 

−196.258 

−165.141 

298.15 436.387 679.599 679.599 0.000 584.210 829.397 −145.304 

300 

350 

400 

450 

500 

439.328 

516.647 

588.338 

653.290 

711.365 

682.308 

755.897 

829.636 

902.751 

974.647 

679.608 

685.243 

698.686 

717.307 

739.458 

0.810 

24.729 

52.380 

83.450 

117.594 

583.946 

577.361 

571.674 

566.782 

562.574 

830.916 

872.614 

915.180 

958.418 

1002.190 

−144.672 

−130.228 

−119.508 

−111.248 

−104.696 

600 

700 

800 

900 

1000 

808.801 

885.922 

947.831 

998.328 

1040.078 

1113.308 

1244.002 

1366.488 

1481.139 

1588.552 

790.316 

845.891 

903.394 

961.289 

1018.702 

193.796 

278.678 

370.475 

467.865 

569.850 

555.834 

551.054 

548.007 

546.467 

546.230 

1090.784 

1180.354 

1270.468 

1360.864 

1451.376 

−94.959 

−88.077 

−82.951 

−78.981 

−75.811 

1100 

1200 

1300 

1400 

1500 

1074.966 

1104.370 

1129.328 

1150.646 

1168.958 

1689.366 

1784.197 

1873.606 

1958.099 

2038.125 

1075.137 

1130.313 

1184.084 

1236.381 

1287.187 

675.653 

784.660 

896.379 

1010.405 

1126.408 

547.047 

548.740 

551.083 

553.909 

557.116 

1541.871 

1632.229 

1722.432 

1812.441 

1902.236 

−73.216 

−71.048 

−69.207 

−67.622 

−66.240 

1600 

1700 

1800 

1900 

2000 

1184.771 

1198.495 

1210.464 

1220.950 

1230.177 

2114.085 

2186.333 

2255.183 

2320.917 

2383.783 

1336.514 

1384.396 

1430.876 

1476.003 

1519.832 

1244.113 

1363.292 

1483.754 

1605.336 

1727.902 

560.541 

564.092 

567.676 

571.252 

574.752 

1991.797 

2081.110 

2170.293 

2259.210 

2347.974 

−65.024 

−63.943 

−62.979 

−62.109 

−61.322 

2100 

2200 

2300 

2400 

2500 

1238.331 

1245.564 

1252.006 

1257.764 

1262.929 

2444.005 

2501.782 

2557.295 

2610.703 

2662.154 

1562.416 

1603.811 

1644.068 

1683.238 

1721.372 

1851.336 

1975.538 

2100.422 

2225.916 

2351.955 

578.080 

581.233 

584.206 

586.910 

589.359 

2436.549 

2524.973 

2613.256 

2701.355 

2789.488 

−60.605 

−59.949 

−59.348 

−58.792 

−58.282 

2600 

2700 

2800 

2900 

3000 

1267.576 

1271.771 

1275.570 

1279.018 

1282.158 

2711.780 

2759.698 

2806.019 

2850.842 

2894.256 

1758.516 

1794.715 

1830.010 

1864.443 

1898.050 

2478.485 

2605.455 

2732.826 

2860.558 

2988.619 

591.509 

593.363 

594.892 

596.056 

596.911 

2877.383 

2965.291 

3053.165 

3140.922 

3228.678 

−57.806 

−57.366 

−56.956 

−56.573 

−56.215 

3100 

3200 

3300 

3400 

3500 

1285.024 

1287.646 

1290.052 

1292.262 

1294.299 

2936.346 

2977.185 

3016.846 

3055.391 

3092.880 

1930.868 

1962.930 

1994.269 

2024.915 

2054.895 

3116.980 

3245.616 

3374.502 

3503.619 

3632.949 

597.360 

597.456 

597.174 

596.481 

595.383 

3316.316 

3404.037 

3491.810 

3579.489 

3667.171 

−55.878 

−55.564 

−55.270 

−54.991 

−54.728 

3600 

3700 

3800 

3900 

4000 

1296.179 

1297.918 

1299.528 

1301.024 

1302.414 

3129.368 

3164.906 

3199.541 

3233.317 

3266.274 

2084.237 

2112.966 

2141.106 

2168.680 

2195.710 

3762.474 

3892.180 

4022.053 

4152.082 

4282.255 

593.906 

592.012 

589.667 

586.924 

583.761 

3755.000 

3842.897 

3930.775 

4018.656 

4106.787 

−54.483 

−54.251 

−54.031 

−53.823 

−53.628 

4100 

4200 

4300 

4400 

4500 

1303.709 

1304.917 

1306.045 

1307.100 

1308.089 

3298.450 

3329.880 

3360.599 

3390.637 

3420.022 

2222.215 

2248.215 

2273.729 

2298.773 

2323.364 

4412.561 

4542.993 

4673.542 

4804.200 

4934.960 

580.133 

576.077 

571.574 

566.636 

561.280 

4194.908 

4283.113 

4371.307 

4459.726 

4548.333 

−53.443 

−53.267 

−53.100 

−52.943 

−52.795 

4600 

4700 

4800 

4900 

5000 

1309.017 

1309.888 

1310.707 

1311.479 

1312.206 

3448.783 

3476.944 

3504.531 

3531.564 

3558.067 

2347.519 

2371.250 

2394.574 

2417.503 

2440.050 

5065.816 

5196.761 

5327.792 

5458.901 

5590.086 

555.442 

549.139 

542.431 

535.225 

527.638 

4637.073 

4725.803 

4814.803 

4903.779 

4993.142 

−52.655 

−52.520 

−52.395 

−52.274 

−52.162 

1239
 
3.612. Dinaphtho[2,1-a:1'

,2'-l]naphthacene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 126762-84-3 

Point Group: C2v 

Length: 21.49 Å 

Width: 9.528 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.255 

Cartesian coordinates:

C -8.5881 1.6744 0.0000 C 1.2337 -2.5185 0.0000 H -7.3767 -1.5228 0.0000

C -8.5809 0.2638 0.0000 C 1.2309 0.2843 0.0000 H -7.4021 3.4655 0.0000

C -7.3943 -0.4223 0.0000 C 2.4348 -0.3965 0.0000 H -2.7918 2.2667 0.0000

C -7.4064 2.3696 0.0000 C 2.4307 -1.8265 0.0000 H -4.9606 3.4890 0.0000

C -6.1685 1.6785 0.0000 C 3.6892 -2.5303 0.0000 H -5.8217 -2.3971 0.0000

C -6.1565 0.2703 0.0000 C 4.8605 -1.8588 0.0000 H -3.6633 -3.6297 0.0000

C -3.7495 1.7236 0.0000 C 3.7091 0.3019 0.0000 H -1.2275 -3.6168 0.0000

C -4.9346 2.3933 0.0000 C 4.8990 -0.4190 0.0000 H -1.2332 1.3850 0.0000

C -3.7094 0.2984 0.0000 C 4.9323 2.3981 0.0000 H 1.2309 -3.6156 0.0000

C -4.8986 -0.4236 0.0000 C 3.7478 1.7272 0.0000 H 1.2318 1.3862 0.0000

C -4.8588 -1.8635 0.0000 C 6.1669 1.6844 0.0000 H 3.6668 -3.6262 0.0000

C -3.6867 -2.5338 0.0000 C 6.1563 0.2762 0.0000 H 5.8240 -2.3915 0.0000

C -2.4344 -0.3988 0.0000 C 7.3947 -0.4153 0.0000 H 4.9572 3.4938 0.0000

C -2.4290 -1.8288 0.0000 C 8.5808 0.2720 0.0000 H 2.7896 2.2693 0.0000

C -1.2312 -2.5197 0.0000 C 8.5865 1.6826 0.0000 H 7.3782 -1.5157 0.0000

C -1.2312 0.2831 0.0000 C 7.4042 2.3767 0.0000 H 9.5336 -0.2674 0.0000

C 0.0002 -0.4088 0.0000 H -9.5456 2.2053 0.0000 H 9.5436 2.2144 0.0000

C 0.0009 -1.8284 0.0000 H -9.5333 -0.2764 0.0000 H 7.3988 3.4726 0.0000

1240
 
Table 3.612: Table of thermodynamic data as a function of temperature for Dinaphtho[2,1-a:1'

,2'­

l]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −64.443 567.875 567.875 ∞

100 142.345 393.292 951.275 −55.798 600.451 665.085 −347.398 

200 279.212 531.607 706.919 −35.062 583.163 736.623 −192.382 

250 358.587 602.379 678.901 −19.131 575.070 775.925 −162.117 

298.15 435.830 672.160 672.160 0.000 567.875 815.280 −142.831 

300 438.761 674.865 672.168 0.809 567.610 816.813 −142.217 

350 515.816 748.346 677.796 24.693 560.990 858.886 −128.179 

400 587.308 821.961 691.218 52.297 555.256 901.833 −117.765 

450 652.133 894.946 709.809 83.312 550.309 945.457 −109.744 

500 710.140 966.716 731.923 117.396 546.042 989.623 −103.383 

600 807.565 1105.151 782.695 193.474 539.177 1079.021 −93.935 

700 884.760 1235.660 838.180 278.236 534.277 1169.416 −87.261 

800 946.773 1357.997 895.595 369.921 531.118 1260.372 −82.292 

900 997.377 1472.529 953.406 467.211 529.478 1351.624 −78.445 

1000 1039.227 1579.847 1010.741 569.106 529.151 1443.002 −75.373 

1100 1074.206 1680.585 1067.105 674.828 529.887 1534.371 −72.860 

1200 1103.690 1775.353 1122.216 783.764 531.509 1625.610 −70.760 

1300 1128.718 1864.710 1175.927 895.418 533.787 1716.701 −68.976 

1400 1150.097 1949.160 1228.170 1009.386 536.555 1807.601 −67.441 

1500 1168.461 2029.151 1278.926 1125.337 539.710 1898.292 −66.103 

1600 1184.321 2105.080 1328.208 1242.995 543.088 1988.752 −64.925 

1700 1198.087 2177.302 1376.048 1362.131 546.596 2078.967 −63.878 

1800 1210.091 2246.130 1422.489 1482.554 550.141 2169.054 −62.943 

1900 1220.609 2311.844 1467.581 1604.100 553.681 2258.878 −62.100 

2000 1229.864 2374.693 1511.377 1726.633 557.149 2348.550 −61.337 

2100 1238.043 2434.901 1553.931 1850.037 560.446 2438.034 −60.642 

2200 1245.298 2492.665 1595.296 1974.211 563.572 2527.369 −60.006 

2300 1251.760 2548.166 1635.527 2099.070 566.519 2616.564 −59.423 

2400 1257.536 2601.565 1674.673 2224.540 569.199 2705.577 −58.884 

2500 1262.716 2653.007 1712.784 2350.558 571.627 2794.625 −58.389 

2600 1267.378 2702.624 1749.906 2477.066 573.755 2883.434 −57.928 

2700 1271.586 2750.535 1786.084 2604.018 575.591 2972.259 −57.501 

2800 1275.396 2796.850 1821.361 2731.370 577.101 3061.049 −57.103 

2900 1278.856 2841.667 1855.775 2859.086 578.249 3149.723 −56.731 

3000 1282.005 2885.076 1889.365 2987.131 579.088 3238.397 −56.384 

3100 1284.880 2927.160 1922.167 3115.478 579.523 3326.953 −56.058 

3200 1287.511 2967.996 1954.215 3244.099 579.604 3415.593 −55.753 

3300 1289.924 3007.652 1985.539 3372.973 579.310 3504.285 −55.467 

3400 1292.142 3046.193 2016.171 3502.077 578.604 3592.884 −55.197 

3500 1294.185 3083.679 2046.138 3631.395 577.494 3681.486 −54.942 

3600 1296.070 3120.164 2075.467 3760.909 576.006 3770.235 −54.704 

3700 1297.814 3155.699 2104.185 3890.604 574.102 3859.053 −54.479 

3800 1299.430 3190.331 2132.314 4020.468 571.747 3947.851 −54.266 

3900 1300.930 3224.104 2159.877 4150.487 568.994 4036.654 −54.064 

4000 1302.325 3257.059 2186.896 4280.650 565.821 4125.706 −53.875 

4100 1303.624 3289.233 2213.392 4410.948 562.186 4214.749 −53.695 

4200 1304.836 3320.662 2239.383 4541.372 558.121 4303.875 −53.525 

4300 1305.967 3351.379 2264.887 4671.913 553.610 4392.991 −53.363 

4400 1307.026 3381.414 2289.923 4802.563 548.664 4482.333 −53.211 

4500 1308.018 3410.798 2314.506 4933.316 543.301 4571.862 −53.068 

4600 1308.949 3439.557 2338.652 5064.165 537.456 4661.524 −52.932 

4700 1309.823 3467.717 2362.376 5195.104 531.147 4751.177 −52.802 

4800 1310.645 3495.302 2385.692 5326.128 524.433 4841.100 −52.681 

4900 1311.418 3522.335 2408.614 5457.231 517.220 4930.999 −52.564 

5000 1312.148 3548.836 2431.155 5588.410 509.627 5021.284 −52.456 

1241
 
3.613. Benzo[c]naphtho[2,1-m]pentaphene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 119000-41-8 

Point Group: Cs 

Length: 22.31 Å 

Width: 9.169 Å 

Breadth: 3.885 Å 

L/B Ratio: 2.433 

Cartesian coordinates:

C 8.1110 -1.2664 0.0000 C -1.6719 1.6096 0.0000 H 8.8408 2.0521 0.0000

C 8.8638 -0.1120 0.0000 C -0.4254 -0.8875 0.0000 H 6.3483 2.2006 0.0000

C 8.2333 1.1414 0.0000 C -1.8259 -0.8125 0.0000 H 3.9559 -3.2557 0.0000

C 6.8582 1.2249 0.0000 C -2.4620 0.4499 0.0000 H 6.4357 -3.3624 0.0000

C 6.7031 -1.1976 0.0000 C -3.9763 -1.9305 0.0000 H 4.5386 2.2791 0.0000

C 6.0692 0.0570 0.0000 C -2.6229 -2.0045 0.0000 H 1.8870 -1.9536 0.0000

C 4.5607 -2.3417 0.0000 C -4.6508 -0.6656 0.0000 H 2.4743 3.5824 0.0000

C 5.9116 -2.3998 0.0000 C -3.9056 0.5129 0.0000 H -0.0022 3.6973 0.0000

C 3.8748 -1.0758 0.0000 C -4.5779 1.7733 0.0000 H -2.1729 2.5911 0.0000

C 4.6213 0.1241 0.0000 C -5.9352 1.8450 0.0000 H 0.0744 -1.8698 0.0000

C 3.9461 1.3497 0.0000 C -6.0887 -0.6017 0.0000 H -4.5968 -2.8400 0.0000

C 2.4767 -1.0225 0.0000 C -6.7243 0.6541 0.0000 H -2.1112 -2.9737 0.0000

C 1.8061 0.1984 0.0000 C -8.1389 0.7237 0.0000 H -3.9606 2.6849 0.0000

C 2.5544 1.4006 0.0000 C -8.8894 -0.4252 0.0000 H -6.4473 2.8140 0.0000

C 1.8660 2.6706 0.0000 C -8.2570 -1.6845 0.0000 H -8.6225 1.7072 0.0000

C 0.5190 2.7330 0.0000 C -6.8878 -1.7715 0.0000 H -9.9831 -0.3742 0.0000

C 0.3526 0.2640 0.0000 H 8.5994 -2.2475 0.0000 H -8.8694 -2.5921 0.0000

C -0.2845 1.5321 0.0000 H 9.9573 -0.1661 0.0000 H -6.3825 -2.7493 0.0000

1242
 
Table 3.613: Table of thermodynamic data as a function of temperature for Benzo[c]naphtho[2,1­

m]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −64.404 544.663 544.663 ∞

100 142.292 401.674 958.710 −55.704 577.333 641.130 −334.885 

200 278.665 539.801 714.789 −34.998 560.015 711.837 −185.909 

250 357.902 610.433 686.822 −19.097 551.892 750.732 −156.854 

298.15 435.150 680.093 680.093 0.000 544.663 789.703 −138.350 

300 438.083 682.793 680.101 0.808 544.397 791.221 −137.761 

350 515.228 756.176 685.720 24.660 537.745 832.900 −124.301 

400 586.836 829.720 699.126 52.237 531.985 875.457 −114.321 

450 651.772 902.656 717.697 83.231 527.016 918.696 −106.637 

500 709.876 974.393 739.792 117.301 522.734 962.476 −100.547 

600 807.445 1112.794 790.529 193.359 515.850 1051.109 −91.505 

700 884.732 1243.291 845.986 278.114 510.943 1140.741 −85.121 

800 946.804 1365.629 903.379 369.800 507.785 1230.933 −80.370 

900 997.446 1480.167 961.173 467.095 506.150 1321.421 −76.692 

1000 1039.319 1587.494 1018.496 568.998 505.831 1412.035 −73.756 

1100 1074.311 1688.241 1074.850 674.730 506.577 1502.639 −71.353 

1200 1103.801 1783.018 1129.954 783.677 508.210 1593.113 −69.345 

1300 1128.831 1872.385 1183.660 895.342 510.499 1683.436 −67.640 

1400 1150.209 1956.843 1235.899 1009.321 513.279 1773.568 −66.171 

1500 1168.571 2036.841 1286.652 1125.283 516.444 1863.491 −64.891 

1600 1184.427 2112.777 1335.932 1242.952 519.833 1953.182 −63.764 

1700 1198.188 2185.005 1383.771 1362.099 523.352 2042.626 −62.761 

1800 1210.188 2253.839 1430.211 1482.531 526.906 2131.942 −61.866 

1900 1220.701 2319.559 1475.302 1604.087 530.456 2220.995 −61.058 

2000 1229.951 2382.413 1519.098 1726.629 533.932 2309.895 −60.327 

2100 1238.125 2442.624 1561.652 1850.041 537.239 2398.607 −59.661 

2200 1245.376 2500.392 1603.018 1974.224 540.373 2487.170 −59.052 

2300 1251.833 2555.896 1643.249 2099.090 543.327 2575.592 −58.492 

2400 1257.605 2609.298 1682.395 2224.567 546.015 2663.832 −57.976 

2500 1262.782 2660.743 1720.506 2350.591 548.448 2752.106 −57.501 

2600 1267.440 2710.363 1757.629 2477.106 550.584 2840.142 −57.058 

2700 1271.645 2758.276 1793.808 2604.064 552.425 2928.192 −56.648 

2800 1275.451 2804.593 1829.085 2731.422 553.941 3016.208 −56.267 

2900 1278.908 2849.411 1863.500 2859.143 555.094 3104.108 −55.910 

3000 1282.055 2892.822 1897.091 2987.193 555.938 3192.008 −55.577 

3100 1284.927 2934.908 1929.894 3115.545 556.378 3279.789 −55.263 

3200 1287.556 2975.745 1961.942 3244.171 556.464 3367.654 −54.970 

3300 1289.966 3015.403 1993.267 3373.049 556.174 3455.571 −54.696 

3400 1292.182 3053.945 2023.899 3502.157 555.473 3543.395 −54.437 

3500 1294.223 3091.432 2053.867 3631.479 554.366 3631.222 −54.192 

3600 1296.107 3127.919 2083.197 3760.997 552.882 3719.195 −53.963 

3700 1297.849 3163.455 2111.915 3890.696 550.981 3807.237 −53.747 

3800 1299.464 3198.088 2140.045 4020.562 548.630 3895.260 −53.543 

3900 1300.962 3231.862 2167.609 4150.585 545.880 3983.287 −53.349 

4000 1302.356 3264.817 2194.629 4280.751 542.710 4071.563 −53.168 

4100 1303.653 3296.992 2221.125 4411.053 539.078 4159.831 −52.996 

4200 1304.863 3328.421 2247.117 4541.479 535.016 4248.181 −52.833 

4300 1305.994 3359.139 2272.622 4672.023 530.508 4336.521 −52.677 

4400 1307.052 3389.175 2297.658 4802.676 525.565 4425.087 −52.531 

4500 1308.043 3418.559 2322.241 4933.431 520.204 4513.840 −52.394 

4600 1308.972 3447.319 2346.388 5064.282 514.361 4602.726 −52.265 

4700 1309.845 3475.480 2370.113 5195.223 508.054 4691.602 −52.140 

4800 1310.666 3503.065 2393.430 5326.249 501.342 4780.749 −52.024 

4900 1311.439 3530.098 2416.352 5457.355 494.132 4869.872 −51.912 

5000 1312.168 3556.600 2438.893 5588.536 486.541 4959.381 −51.809 

1243
 
3.614. Dinaphtho[2,1-a:2'

,1'-j]naphthacene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 119000-43-0 

Point Group: C2h 

Length: 22.53 Å 

Width: 9.019 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.497 

Cartesian coordinates:

C 8.6380 -0.9690 0.0000 C -0.8110 1.6800 0.0000 H 8.3607 2.4316 0.0000

C 9.0230 0.3880 0.0000 C -1.5626 -1.0201 0.0000 H 6.9988 -2.3673 0.0000

C 8.0710 1.3746 0.0000 C -2.5388 -0.0406 0.0000 H 6.0149 3.1088 0.0000

C 7.3108 -1.3118 0.0000 C -2.1501 1.3356 0.0000 H 3.5978 2.5128 0.0000

C 6.3040 -0.3127 0.0000 C -3.1728 2.3520 0.0000 H 2.8564 -3.4015 0.0000

C 6.6932 1.0408 0.0000 C -4.4817 2.0204 0.0000 H 5.2663 -2.7926 0.0000

C 5.6961 2.0602 0.0000 C -3.9540 -0.3705 0.0000 H 1.8597 2.0813 0.0000

C 4.3748 1.7328 0.0000 C -4.9061 0.6439 0.0000 H 0.5134 -2.7359 0.0000

C 4.9061 -0.6439 0.0000 C -5.6960 -2.0603 0.0000 H -0.5134 2.7360 0.0000

C 3.9541 0.3705 0.0000 C -4.3747 -1.7328 0.0000 H -1.8597 -2.0812 0.0000

C 3.1728 -2.3519 0.0000 C -6.6931 -1.0408 0.0000 H -2.8565 3.4015 0.0000

C 4.4817 -2.0203 0.0000 C -6.3040 0.3127 0.0000 H -5.2664 2.7926 0.0000

C 2.1501 -1.3355 0.0000 C -7.3108 1.3118 0.0000 H -6.0147 -3.1089 0.0000

C 2.5388 0.0407 0.0000 C -8.6380 0.9689 0.0000 H -3.5976 -2.5127 0.0000

C 1.5625 1.0202 0.0000 C -9.0231 -0.3881 0.0000 H -6.9988 2.3672 0.0000

C 0.8110 -1.6799 0.0000 C -8.0710 -1.3747 0.0000 H -9.4106 1.7447 0.0000

C -0.1908 -0.6836 0.0000 H 9.4106 -1.7448 0.0000 H -10.0879 -0.6429 0.0000

C 0.1908 0.6837 0.0000 H 10.0878 0.6427 0.0000 H -8.3607 -2.4317 0.0000

1244
 
Table 3.614: Table of thermodynamic data as a function of temperature for Dinaphtho[2,1-a:2'

,1'­

j]naphthacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −64.605 565.940 565.940 ∞

100 142.665 398.246 956.808 −55.856 598.458 662.597 −346.098 

200 279.430 536.712 712.207 −35.099 581.191 733.631 −191.601 

250 358.958 607.548 684.159 −19.153 573.114 772.676 −161.438 

298.15 436.385 677.410 677.410 0.000 565.940 811.780 −142.218 

300 439.322 680.119 677.419 0.810 565.676 813.303 −141.606 

350 516.544 753.699 683.053 24.726 559.089 855.111 −127.616 

400 588.151 827.420 696.494 52.370 553.394 897.787 −117.237 

450 653.039 900.508 715.111 83.429 548.491 941.137 −109.242 

500 711.068 972.375 737.256 117.559 544.270 985.021 −102.902 

600 808.460 1110.978 788.097 193.728 537.497 1073.845 −93.485 

700 885.574 1241.618 843.652 278.576 532.683 1163.651 −86.831 

800 947.494 1364.058 901.135 370.338 529.601 1254.006 −81.876 

900 998.010 1478.670 959.008 467.696 528.028 1344.647 −78.040 

1000 1039.781 1586.050 1016.401 569.650 527.760 1435.408 −74.976 

1100 1074.692 1686.838 1072.816 675.424 528.549 1526.154 −72.470 

1200 1104.118 1781.646 1127.974 784.406 530.216 1616.766 −70.375 

1300 1129.096 1871.035 1181.728 896.100 532.534 1707.225 −68.596 

1400 1150.433 1955.511 1234.009 1010.104 535.338 1797.492 −67.064 

1500 1168.762 2035.524 1284.800 1126.086 538.525 1887.547 −65.729 

1600 1184.591 2111.472 1334.114 1243.773 541.931 1977.369 −64.553 

1700 1198.330 2183.709 1381.983 1362.935 545.465 2066.943 −63.508 

1800 1210.311 2252.550 1428.450 1483.380 549.033 2156.389 −62.575 

1900 1220.809 2318.276 1473.567 1604.948 552.594 2245.570 −61.734 

2000 1230.047 2381.135 1517.385 1727.500 556.080 2334.598 −60.972 

2100 1238.210 2441.351 1559.960 1850.921 559.396 2423.438 −60.278 

2200 1245.452 2499.123 1601.345 1975.111 562.538 2512.128 −59.644 

2300 1251.902 2554.630 1641.593 2099.985 565.500 2600.677 −59.062 

2400 1257.667 2608.035 1680.756 2225.469 568.193 2689.042 −58.524 

2500 1262.838 2659.482 1718.883 2351.499 570.633 2777.443 −58.030 

2600 1267.491 2709.104 1756.019 2478.019 572.773 2865.605 −57.570 

2700 1271.691 2757.019 1792.211 2604.982 574.620 2953.781 −57.143 

2800 1275.494 2803.337 1827.500 2732.344 576.140 3041.923 −56.747 

2900 1278.947 2848.157 1861.927 2860.069 577.297 3129.948 −56.375 

3000 1282.091 2891.570 1895.528 2988.123 578.146 3217.973 −56.029 

3100 1284.961 2933.657 1928.341 3116.478 578.588 3305.880 −55.703 

3200 1287.587 2974.495 1960.398 3245.107 578.678 3393.870 −55.398 

3300 1289.995 3014.153 1991.732 3373.988 578.391 3481.912 −55.113 

3400 1292.209 3052.697 2022.373 3503.100 577.692 3569.860 −54.843 

3500 1294.248 3090.184 2052.349 3632.424 576.589 3657.812 −54.589 

3600 1296.131 3126.671 2081.687 3761.944 575.107 3745.910 −54.351 

3700 1297.872 3162.208 2110.412 3891.646 573.208 3834.077 −54.126 

3800 1299.485 3196.842 2138.548 4021.515 570.859 3922.225 −53.914 

3900 1300.982 3230.616 2166.119 4151.539 568.111 4010.376 −53.712 

4000 1302.374 3263.572 2193.145 4281.707 564.944 4098.777 −53.523 

4100 1303.671 3295.747 2219.647 4412.011 561.313 4187.169 −53.344 

4200 1304.880 3327.177 2245.644 4542.439 557.253 4275.644 −53.174 

4300 1306.010 3357.895 2271.154 4672.984 552.746 4364.108 −53.012 

4400 1307.067 3387.932 2296.196 4803.638 547.805 4452.798 −52.860 

4500 1308.057 3417.316 2320.784 4934.395 542.446 4541.675 −52.717 

4600 1308.986 3446.076 2344.935 5065.248 536.604 4630.686 −52.582 

4700 1309.859 3474.237 2368.665 5196.191 530.299 4719.686 −52.452 

4800 1310.679 3501.823 2391.986 5327.218 523.588 4808.958 −52.331 

4900 1311.452 3528.856 2414.912 5458.325 516.379 4898.204 −52.214 

5000 1312.180 3555.358 2437.457 5589.507 508.789 4987.838 −52.107 

1245
 
3.615. Benzo[a]heptacene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 93289-29-3 

Point Group: C1 

Length: 23.10 Å 

Width: 9.265 Å 

Breadth: 3.885 Å 

L/B Ratio: 2.493 

Cartesian coordinates:

C -9.5173 1.1201 0.0000 C 1.2738 -1.8165 0.0000 H -8.5881 -2.1811 0.0000

C -9.6241 -0.3122 0.0000 C 1.4832 0.9913 0.0000 H -8.2155 2.8147 0.0000

C -8.5166 -1.0875 0.0000 C 2.6223 0.2153 0.0000 H -6.1403 -2.3646 0.0000

C -8.3070 1.7226 0.0000 C 2.5156 -1.2184 0.0000 H -5.7676 2.6332 0.0000

C -7.0911 0.9418 0.0000 C 3.7212 -1.9975 0.0000 H -3.6974 -2.5444 0.0000

C -7.1983 -0.4957 0.0000 C 3.9293 0.8070 0.0000 H -3.3250 2.4486 0.0000

C -6.0663 -1.2700 0.0000 C 5.0599 0.0411 0.0000 H -1.2557 -2.7260 0.0000

C -5.8567 1.5397 0.0000 C 4.9496 -1.4009 0.0000 H -0.8834 2.2661 0.0000

C -4.6616 0.7571 0.0000 C 6.1617 -2.1970 0.0000 H 1.1862 -2.9101 0.0000

C -4.7683 -0.6733 0.0000 C 7.3785 -1.6232 0.0000 H 1.5592 2.0857 0.0000

C -3.6196 -1.4500 0.0000 C 6.3906 0.6410 0.0000 H 3.6309 -3.0911 0.0000

C -3.4104 1.3548 0.0000 C 7.5289 -0.1829 0.0000 H 4.0144 1.9060 0.0000

C -2.2339 0.5739 0.0000 C 8.8069 0.3956 0.0000 H 6.0515 -3.2878 0.0000

C -2.3402 -0.8522 0.0000 C 8.9502 1.7722 0.0000 H 8.2913 -2.2304 0.0000

C -1.1726 -1.6320 0.0000 C 7.8209 2.5939 0.0000 H 9.6919 -0.2508 0.0000

C -0.9635 1.1719 0.0000 C 6.5555 2.0344 0.0000 H 9.9491 2.2204 0.0000

C 0.1935 0.3938 0.0000 H -10.4408 1.7083 0.0000 H 7.9391 3.6823 0.0000

C 0.0870 -1.0342 0.0000 H -10.6246 -0.7568 0.0000 H 5.6577 2.6715 0.0000

1246
 
Table 3.615: Table of thermodynamic data as a function of temperature for Benzo[a]heptacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −65.052 644.564 644.564 ∞

100 142.935 406.702 969.422 −56.272 676.666 739.959 −386.507 

200 281.639 545.949 722.904 −35.391 659.523 810.115 −211.576 

250 361.991 617.370 694.622 −19.313 651.577 848.683 −177.319 

298.15 439.953 687.816 687.816 0.000 644.564 887.301 −155.448 

300 442.905 690.547 687.825 0.817 644.307 888.805 −154.752 

350 520.400 764.703 693.504 24.920 637.906 930.077 −138.803 

400 592.073 838.945 707.048 52.759 632.407 972.190 −126.952 

450 656.895 912.492 725.798 84.012 627.698 1014.951 −117.810 

500 714.785 984.759 748.094 118.333 623.666 1058.226 −110.550 

600 811.818 1124.008 799.249 194.856 617.248 1145.778 −99.747 

700 888.577 1255.139 855.109 280.021 612.751 1234.255 −92.099 

800 950.184 1377.959 912.874 372.068 609.954 1323.238 −86.397 

900 1000.431 1492.872 971.005 469.681 608.636 1412.473 −81.976 

1000 1041.971 1600.495 1028.631 571.864 608.598 1501.801 −78.444 

1100 1076.678 1701.482 1085.257 677.848 609.595 1591.093 −75.553 

1200 1105.925 1796.454 1140.606 787.018 611.452 1680.232 −73.137 

1300 1130.744 1885.982 1194.532 898.885 613.943 1769.203 −71.086 

1400 1151.938 1970.575 1246.970 1013.047 616.904 1857.969 −69.320 

1500 1170.140 2050.687 1297.905 1129.173 620.235 1946.512 −67.782 

1600 1185.855 2126.720 1347.350 1246.992 623.774 2034.814 −66.428 

1700 1199.492 2199.031 1395.340 1366.275 627.429 2122.860 −65.226 

1800 1211.382 2267.936 1441.918 1486.832 631.108 2210.770 −64.154 

1900 1221.798 2333.717 1487.137 1608.502 634.772 2298.410 −63.186 

2000 1230.961 2396.625 1531.050 1731.150 638.354 2385.891 −62.312 

2100 1239.057 2456.884 1573.713 1854.659 641.757 2473.180 −61.516 

2200 1246.239 2514.694 1615.180 1978.931 644.981 2560.314 −60.788 

2300 1252.635 2570.235 1655.505 2103.881 648.019 2647.304 −60.121 

2400 1258.350 2623.670 1694.739 2229.435 650.783 2734.108 −59.505 

2500 1263.476 2675.144 1732.932 2355.531 653.289 2820.944 −58.939 

2600 1268.088 2724.790 1770.131 2482.113 655.491 2907.539 −58.412 

2700 1272.251 2772.727 1806.382 2609.134 657.396 2994.145 −57.924 

2800 1276.020 2819.065 1841.726 2736.550 658.970 3080.714 −57.470 

2900 1279.442 2863.903 1876.205 2864.326 660.178 3167.166 −57.046 

3000 1282.558 2907.332 1909.855 2992.429 661.075 3253.615 −56.649 

3100 1285.401 2949.434 1942.715 3120.829 661.563 3339.945 −56.277 

3200 1288.003 2990.285 1974.816 3249.501 661.695 3426.357 −55.928 

3300 1290.389 3029.956 2006.192 3378.422 661.448 3512.819 −55.602 

3400 1292.582 3068.511 2036.872 3507.572 660.788 3599.187 −55.294 

3500 1294.602 3106.009 2066.886 3636.933 659.721 3685.557 −55.003 

3600 1296.467 3142.506 2096.259 3766.487 658.273 3772.072 −54.730 

3700 1298.191 3178.052 2125.019 3896.221 656.407 3858.655 −54.473 

3800 1299.789 3212.694 2153.188 4026.121 654.089 3945.218 −54.230 

3900 1301.272 3246.476 2180.790 4156.175 651.371 4031.783 −53.999 

4000 1302.651 3279.439 2207.846 4286.372 648.232 4118.598 −53.782 

4100 1303.935 3311.620 2234.376 4416.702 644.628 4205.403 −53.576 

4200 1305.133 3343.057 2260.400 4547.156 640.594 4292.290 −53.381 

4300 1306.252 3373.780 2285.937 4677.726 636.112 4379.166 −53.195 

4400 1307.298 3403.823 2311.003 4808.404 631.194 4466.267 −53.020 

4500 1308.279 3433.212 2335.616 4939.184 625.858 4553.555 −52.855 

4600 1309.199 3461.977 2359.790 5070.058 620.038 4640.976 −52.699 

4700 1310.063 3490.142 2383.542 5201.022 613.754 4728.386 −52.549 

4800 1310.875 3517.732 2406.884 5332.069 607.063 4816.067 −52.408 

4900 1311.640 3544.769 2429.832 5463.195 599.873 4903.722 −52.273 

5000 1312.361 3571.275 2452.396 5594.396 592.301 4991.764 −52.148 

1247
 
3.616. Dinaphtho[1,2-b:1'

,2'-k]chrysene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 214-13-1 

Point Group: C2h 

Length: 22.21 Å 

Width: 8.734 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.542 

Cartesian coordinates:

C 8.3337 -0.5616 0.0000 C -1.4488 -2.0872 0.0000 H 8.4138 2.8357 0.0000

C 8.8517 0.7169 0.0000 C -0.1097 -1.8740 0.0000 H 5.9392 2.5023 0.0000

C 7.9934 1.8248 0.0000 C -2.3641 -0.9839 0.0000 H 4.6420 -3.3151 0.0000

C 6.6265 1.6423 0.0000 C -1.8595 0.3384 0.0000 H 7.0944 -2.9402 0.0000

C 6.9402 -0.7635 0.0000 C -2.7631 1.4103 0.0000 H 4.1460 2.2299 0.0000

C 6.0774 0.3458 0.0000 C -3.7481 -1.2020 0.0000 H 2.3664 -2.4383 0.0000

C 5.0587 -2.3013 0.0000 C -4.6409 -0.1352 0.0000 H 1.8576 3.1042 0.0000

C 6.3936 -2.0973 0.0000 C -4.1369 1.1917 0.0000 H -0.6005 2.7152 0.0000

C 4.1369 -1.1917 0.0000 C -5.0587 2.3013 0.0000 H -1.8576 -3.1041 0.0000

C 4.6409 0.1351 0.0000 C -6.3936 2.0973 0.0000 H 0.6005 -2.7152 0.0000

C 3.7481 1.2020 0.0000 C -6.0775 -0.3459 0.0000 H -2.3664 2.4384 0.0000

C 2.7631 -1.4102 0.0000 C -6.9402 0.7635 0.0000 H -4.1459 -2.2299 0.0000

C 1.8595 -0.3383 0.0000 C -8.3337 0.5616 0.0000 H -4.6420 3.3151 0.0000

C 2.3641 0.9839 0.0000 C -8.8518 -0.7169 0.0000 H -7.0944 2.9402 0.0000

C 1.4488 2.0873 0.0000 C -7.9934 -1.8248 0.0000 H -9.0018 1.4304 0.0000

C 0.1098 1.8740 0.0000 C -6.6266 -1.6423 0.0000 H -9.9356 -0.8725 0.0000

C 0.4301 -0.5468 0.0000 H 9.0017 -1.4304 0.0000 H -8.4138 -2.8357 0.0000

C -0.4301 0.5469 0.0000 H 9.9355 0.8725 0.0000 H -5.9393 -2.5024 0.0000

1248
 
Table 3.616: Table of thermodynamic data as a function of temperature for Dinaphtho[1,2-b:1'

,2'­

k]chrysene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −64.524 547.798 547.798 ∞

100 142.694 396.873 954.798 −55.792 580.380 644.656 −336.727 

200 279.108 535.278 710.509 −35.046 563.102 715.828 −186.951 

250 358.401 606.015 682.504 −19.122 555.002 754.947 −157.734 

298.15 435.685 675.766 675.766 0.000 547.798 794.128 −139.125 

300 438.618 678.470 675.774 0.809 547.533 795.654 −138.533 

350 515.779 751.937 681.400 24.688 540.908 837.547 −124.995 

400 587.383 825.554 694.821 52.293 535.175 880.315 −114.955 

450 652.302 898.554 713.411 83.314 530.234 923.759 −107.225 

500 710.381 970.345 735.527 117.409 525.977 967.744 −101.097 

600 807.890 1108.833 786.308 193.515 519.141 1056.777 −91.999 

700 885.119 1239.395 841.806 278.312 514.276 1146.801 −85.574 

800 947.138 1361.780 899.238 370.034 511.154 1237.381 −80.791 

900 997.735 1476.355 957.067 467.360 509.550 1328.252 −77.088 

1000 1039.571 1583.710 1014.421 569.289 509.258 1419.245 −74.132 

1100 1074.532 1684.480 1070.802 675.046 510.028 1510.227 −71.713 

1200 1103.996 1779.276 1125.931 784.013 511.681 1601.075 −69.692 

1300 1129.005 1868.657 1179.659 895.697 513.989 1691.772 −67.975 

1400 1150.364 1953.127 1231.918 1009.693 516.785 1782.277 −66.496 

1500 1168.710 2033.135 1282.689 1125.669 519.965 1872.570 −65.207 

1600 1184.552 2109.080 1331.986 1243.351 523.367 1962.631 −64.072 

1700 1198.301 2181.315 1379.839 1362.510 526.898 2052.445 −63.063 

1800 1210.291 2250.155 1426.293 1482.953 530.463 2142.130 −62.162 

1900 1220.795 2315.880 1471.397 1604.519 534.023 2231.551 −61.348 

2000 1230.037 2378.739 1515.204 1727.070 537.508 2320.819 −60.612 

2100 1238.203 2438.954 1557.768 1850.490 540.822 2409.898 −59.942 

2200 1245.448 2496.726 1599.144 1974.680 543.964 2498.827 −59.328 

2300 1251.900 2552.233 1639.384 2099.553 546.925 2587.616 −58.765 

2400 1257.667 2605.638 1678.539 2225.037 549.619 2676.222 −58.245 

2500 1262.839 2657.085 1716.658 2351.067 552.059 2764.862 −57.767 

2600 1267.493 2706.707 1753.788 2477.588 554.200 2853.264 −57.322 

2700 1271.695 2754.622 1789.974 2604.551 556.047 2941.679 −56.909 

2800 1275.498 2800.941 1825.257 2731.913 557.567 3030.061 −56.525 

2900 1278.952 2845.761 1859.679 2859.639 558.725 3118.326 −56.166 

3000 1282.096 2889.173 1893.275 2987.693 559.574 3206.590 −55.831 

3100 1284.966 2931.260 1926.083 3116.049 560.017 3294.737 −55.515 

3200 1287.592 2972.098 1958.136 3244.678 560.107 3382.966 −55.220 

3300 1290.001 3011.757 1989.466 3373.560 559.820 3471.248 −54.944 

3400 1292.214 3050.301 2020.103 3502.672 559.122 3559.436 −54.683 

3500 1294.254 3087.789 2050.075 3631.997 558.019 3647.627 −54.437 

3600 1296.136 3124.276 2079.410 3761.518 556.538 3735.965 −54.206 

3700 1297.877 3159.813 2108.132 3891.219 554.640 3824.372 −53.989 

3800 1299.490 3194.446 2136.265 4021.089 552.291 3912.759 −53.784 

3900 1300.987 3228.221 2163.833 4151.114 549.544 4001.149 −53.588 

4000 1302.379 3261.177 2190.856 4281.283 546.377 4089.790 −53.406 

4100 1303.676 3293.352 2217.355 4411.586 542.746 4178.421 −53.233 

4200 1304.885 3324.782 2243.350 4542.015 538.687 4267.136 −53.069 

4300 1306.015 3355.500 2268.858 4672.561 534.181 4355.840 −52.912 

4400 1307.072 3385.537 2293.897 4803.216 529.240 4444.769 −52.765 

4500 1308.062 3414.922 2318.483 4933.973 523.881 4533.886 −52.627 

4600 1308.991 3443.682 2342.633 5064.826 518.040 4623.136 −52.496 

4700 1309.863 3471.843 2366.360 5195.769 511.735 4712.375 −52.371 

4800 1310.683 3499.429 2389.679 5326.797 505.025 4801.886 −52.254 

4900 1311.456 3526.462 2412.604 5457.904 497.816 4891.372 −52.142 

5000 1312.184 3552.964 2435.147 5589.086 490.227 4981.245 −52.038 

1249
 
3.617. Octacene
 

Formula: C34H20 

Mass: 428.523 g/mol 

CAS Number: 258-33-3 

Point Group: D2h 

Length: 23.83 Å 

Width: 7.438 Å 

Breadth: 3.882 Å 

L/B Ratio: 3.203 

Cartesian coordinates:

C -9.7454 0.7199 0.0000 C 1.2258 -1.4064 0.0000 H -8.5750 -2.5046 0.0000

C -9.7456 -0.7177 0.0000 C 1.2261 1.4061 0.0000 H -8.5744 2.5066 0.0000

C -8.5847 -1.4087 0.0000 C 2.4358 0.7168 0.0000 H -6.1210 -2.5064 0.0000

C -8.5843 1.4106 0.0000 C 2.4356 -0.7173 0.0000 H -6.1205 2.5078 0.0000

C -7.3117 0.7232 0.0000 C 3.6774 -1.4081 0.0000 H -3.6721 -2.5044 0.0000

C -7.3118 -0.7215 0.0000 C 3.6777 1.4072 0.0000 H -3.6715 2.5053 0.0000

C -6.1291 -1.4093 0.0000 C 4.8732 0.7191 0.0000 H -1.2241 -2.5033 0.0000

C -6.1287 1.4107 0.0000 C 4.8730 -0.7202 0.0000 H -1.2235 2.5036 0.0000

C -4.8730 0.7202 0.0000 C 6.1287 -1.4107 0.0000 H 1.2235 -2.5036 0.0000

C -4.8731 -0.7191 0.0000 C 6.1290 1.4093 0.0000 H 1.2241 2.5033 0.0000

C -3.6779 -1.4073 0.0000 C 7.3119 0.7215 0.0000 H 3.6715 -2.5052 0.0000

C -3.6775 1.4081 0.0000 C 7.3117 -0.7231 0.0000 H 3.6720 2.5044 0.0000

C -2.4355 0.7174 0.0000 C 8.5843 -1.4106 0.0000 H 6.1204 -2.5077 0.0000

C -2.4356 -0.7168 0.0000 C 9.7455 -0.7199 0.0000 H 6.1210 2.5064 0.0000

C -1.2262 -1.4061 0.0000 C 9.7456 0.7177 0.0000 H 8.5744 -2.5065 0.0000

C -1.2259 1.4064 0.0000 C 8.5846 1.4087 0.0000 H 10.7105 -1.2370 0.0000

C 0.0002 0.7159 0.0000 H -10.7105 1.2370 0.0000 H 10.7108 1.2346 0.0000

C 0.0000 -0.7159 0.0000 H -10.7108 -1.2346 0.0000 H 8.5750 2.5046 0.0000

1250
 
Table 3.617: Table of thermodynamic data as a function of temperature for Octacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −64.530 690.564 690.564 ∞

100 140.895 382.461 943.150 −56.069 722.869 788.587 −411.907 

200 280.779 520.710 697.335 −35.325 705.589 861.228 −224.925 

250 361.354 591.968 669.101 −19.283 697.607 901.064 −188.263 

298.15 439.330 662.306 662.306 0.000 690.564 940.907 −164.840 

300 442.281 665.033 662.314 0.815 690.305 942.458 −164.093 

350 519.692 739.087 667.986 24.885 683.871 985.008 −147.001 

400 591.272 813.228 681.511 52.687 678.335 1028.404 −134.293 

450 656.028 886.677 700.236 83.898 673.584 1072.454 −124.485 

500 713.887 958.850 722.501 118.174 669.508 1117.022 −116.692 

600 810.944 1097.936 773.590 194.608 663.000 1207.173 −105.092 

700 887.787 1228.939 829.381 279.690 658.420 1298.264 −96.876 

800 949.497 1351.660 887.081 371.663 655.549 1389.872 −90.747 

900 999.844 1466.498 945.151 469.212 654.168 1481.742 −85.996 

1000 1041.471 1574.064 1002.722 571.342 654.076 1573.710 −82.200 

1100 1076.253 1675.006 1059.298 677.279 655.027 1665.647 −79.093 

1200 1105.561 1769.944 1114.603 786.410 656.844 1757.436 −76.498 

1300 1130.432 1859.445 1168.489 898.243 659.301 1849.059 −74.295 

1400 1151.669 1944.017 1220.891 1012.376 662.234 1940.480 −72.399 

1500 1169.906 2024.111 1271.793 1128.477 665.539 2031.680 −70.748 

1600 1185.650 2100.130 1321.209 1246.274 669.056 2122.640 −69.296 

1700 1199.311 2172.429 1369.172 1365.538 672.692 2213.345 −68.006 

1800 1211.222 2241.325 1415.726 1486.078 676.354 2303.916 −66.857 

1900 1221.654 2307.098 1460.923 1607.733 680.003 2394.217 −65.820 

2000 1230.833 2369.999 1504.815 1730.367 683.571 2484.361 −64.884 

2100 1238.942 2430.251 1547.459 1853.864 686.962 2574.313 −64.031 

2200 1246.134 2488.056 1588.909 1978.125 690.175 2664.111 −63.253 

2300 1252.539 2543.593 1629.217 2103.064 693.202 2753.765 −62.539 

2400 1258.263 2597.024 1668.437 2228.610 695.958 2843.233 −61.880 

2500 1263.396 2648.495 1706.616 2354.697 698.455 2932.733 −61.275 

2600 1268.015 2698.138 1743.802 2481.272 700.650 3021.993 −60.711 

2700 1272.184 2746.072 1780.041 2608.285 702.547 3111.265 −60.190 

2800 1275.958 2792.408 1815.374 2735.695 704.115 3200.500 −59.705 

2900 1279.384 2837.244 1849.842 2863.465 705.317 3289.618 −59.251 

3000 1282.503 2880.670 1883.483 2991.562 706.208 3378.733 −58.828 

3100 1285.350 2922.770 1916.333 3119.957 706.691 3467.729 −58.430 

3200 1287.955 2963.620 1948.425 3248.624 706.818 3556.807 −58.058 

3300 1290.344 3003.290 1979.793 3377.541 706.567 3645.936 −57.709 

3400 1292.540 3041.844 2010.465 3506.687 705.902 3734.970 −57.380 

3500 1294.563 3079.341 2040.471 3636.043 704.831 3824.007 −57.069 

3600 1296.430 3115.836 2069.838 3765.594 703.380 3913.189 −56.778 

3700 1298.156 3151.381 2098.591 3895.324 701.510 4002.439 −56.503 

3800 1299.756 3186.022 2126.753 4025.221 699.189 4091.669 −56.243 

3900 1301.241 3219.803 2154.349 4155.272 696.468 4180.902 −55.996 

4000 1302.621 3252.765 2181.399 4285.466 693.325 4270.384 −55.764 

4100 1303.907 3284.947 2207.924 4415.793 689.719 4359.856 −55.544 

4200 1305.106 3316.382 2233.943 4546.244 685.682 4449.411 −55.335 

4300 1306.226 3347.105 2259.475 4676.811 681.197 4538.954 −55.136 

4400 1307.274 3377.147 2284.536 4807.487 676.277 4628.723 −54.949 

4500 1308.256 3406.536 2309.144 4938.264 670.938 4718.678 −54.772 

4600 1309.177 3435.300 2333.314 5069.136 665.116 4808.767 −54.604 

4700 1310.041 3463.465 2357.061 5200.097 658.829 4898.844 −54.443 

4800 1310.855 3491.055 2380.400 5331.143 652.137 4989.193 −54.292 

4900 1311.621 3518.091 2403.343 5462.267 644.945 5079.516 −54.147 

5000 1312.342 3544.597 2425.904 5593.465 637.371 5170.226 −54.012 

1251
 
3.618. Dinaphtho[8,1,2-abc:2'

,1',8'-nop]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128395-02-8 

Point Group: C2 

Length: 14.16 Å 

Width: 13.62 Å 

Breadth: 5.014 Å 

L/B Ratio: 1.040 

Cartesian coordinates:

C 5.0677 -0.9444 0.0694 C 1.9790 4.3500 0.2263 H 2.8691 4.9824 0.3238

C 3.9316 -1.8126 -0.1343 C 0.7404 4.9045 0.1210 H 0.6101 5.9927 0.1286

C 2.6214 -1.2776 -0.0569 C -0.4187 4.0802 -0.0001 H -3.8212 4.2959 -0.3239

C 2.4565 0.1356 0.0941 C -2.7036 2.4322 -0.2058 H -1.8145 5.7439 -0.1288

C 3.5955 0.9828 0.2188 C -2.8213 3.8574 -0.2264 H -4.8346 2.0698 -0.3838

C 4.9093 0.3834 0.2453 C -1.7210 4.6519 -0.1211 H 4.3135 3.0085 0.3837

C 1.4905 -2.1216 -0.1861 C -2.4328 -0.3661 -0.0941 H -0.0226 -4.2149 0.7706

C 1.7252 -3.4561 -0.5576 C -3.7201 0.2321 -0.2188 H -2.0668 -5.5495 0.9577

C 3.0074 -3.9664 -0.6722 C -3.8442 1.6086 -0.2845 H -4.2920 -4.5469 0.4851

C 4.1151 -3.1619 -0.4268 C 3.4374 2.3558 0.2845 H -5.6538 -2.6029 -0.0718

C 1.1693 0.6873 0.0555 C -2.3073 -1.7834 0.0569 H -5.8628 -0.1512 -0.3989

C 0.0183 -0.1784 0.0000 C -1.0285 -2.3801 0.1862 H 5.1260 -3.5805 -0.4850

C 0.1605 -1.5645 0.0000 C -3.4815 -2.5733 0.1344 H 3.1508 -5.0141 -0.9575

C -1.2845 0.4355 -0.0555 C -3.3872 -3.9317 0.4269 H 0.8781 -4.1225 -0.7705

C -1.4261 1.8467 -0.0917 C -2.1392 -4.4945 0.6723 H 5.7714 1.0426 0.3988

C -0.2760 2.6900 -0.0000 C -0.9874 -3.7344 0.5577 H 6.0646 -1.4004 0.0719

C 1.0214 2.0978 0.0917 C -4.8848 -0.6217 -0.2453

C 2.1533 2.9307 0.2057 C -4.7703 -1.9539 -0.0694

1252
 
Table 3.618: Table of thermodynamic data as a function of temperature for Dinaphtho[8,1,2­

abc:2'

,1',8'-nop]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.113 528.305 528.305 ∞

100 119.435 353.813 876.029 −52.222 555.503 604.131 −315.559 

200 262.034 478.230 645.511 −33.456 540.980 658.584 −172.001 

250 342.359 545.291 618.711 −18.355 534.258 688.761 −143.906 

298.15 419.757 612.235 612.235 0.000 528.305 719.074 −125.976 

300 422.686 614.840 612.243 0.779 528.084 720.255 −125.405 

350 499.565 685.832 617.674 23.855 522.612 752.730 −112.336 

400 570.780 757.260 630.658 50.641 517.869 785.924 −102.629 

450 635.297 828.281 648.678 80.821 513.754 819.683 −95.144 

500 692.963 898.259 670.148 114.056 510.165 853.899 −89.204 

600 789.501 1033.490 719.533 188.374 504.243 923.231 −80.373 

700 865.437 1161.124 773.596 271.270 499.806 993.441 −74.130 

800 925.841 1280.779 829.598 360.945 496.702 1064.175 −69.482 

900 974.603 1392.741 886.018 456.051 494.756 1135.216 −65.885 

1000 1014.505 1497.559 941.988 555.571 493.816 1206.436 −63.016 

1100 1047.536 1595.849 997.009 658.724 493.672 1277.725 −60.673 

1200 1075.142 1688.215 1050.801 764.898 494.186 1348.971 −58.718 

1300 1098.405 1775.217 1103.211 873.608 495.164 1420.170 −57.062 

1400 1118.152 1857.360 1154.173 984.462 496.466 1491.284 −55.639 

1500 1135.026 1935.095 1203.667 1097.142 498.019 1562.301 −54.403 

1600 1149.531 2008.822 1251.705 1211.388 499.677 1633.196 −53.317 

1700 1162.073 2078.898 1298.319 1326.983 501.368 1703.959 −52.355 

1800 1172.974 2145.636 1343.553 1443.748 503.009 1774.702 −51.499 

1900 1182.498 2209.316 1387.457 1561.532 504.573 1845.289 −50.729 

2000 1190.858 2270.187 1430.083 1680.209 506.006 1915.831 −50.035 

2100 1198.229 2328.471 1471.485 1799.671 507.216 1986.289 −49.405 

2200 1204.756 2384.367 1511.718 1919.827 508.207 2056.693 −48.831 

2300 1210.559 2438.051 1550.834 2040.598 508.983 2127.063 −48.306 

2400 1215.739 2489.683 1588.884 2161.918 509.454 2197.338 −47.823 

2500 1220.379 2539.408 1625.917 2283.728 509.644 2267.745 −47.381 

2600 1224.549 2587.355 1661.979 2405.978 509.511 2338.000 −46.970 

2700 1228.310 2633.641 1697.114 2528.624 509.061 2408.367 −46.592 

2800 1231.712 2678.375 1731.365 2651.628 508.265 2478.774 −46.241 

2900 1234.798 2721.652 1764.770 2774.956 507.089 2549.154 −45.914 

3000 1237.606 2763.561 1797.369 2898.578 505.591 2619.615 −45.611 

3100 1240.167 2804.185 1829.195 3022.469 503.674 2690.027 −45.326 

3200 1242.509 2843.596 1860.282 3146.604 501.393 2760.607 −45.061 

3300 1244.656 2881.863 1890.662 3270.964 498.729 2831.317 −44.815 

3400 1246.628 2919.050 1920.364 3395.530 495.642 2901.994 −44.583 

3500 1248.444 2955.213 1949.417 3520.285 492.145 2972.747 −44.365 

3600 1250.120 2990.406 1977.847 3645.214 488.267 3043.725 −44.162 

3700 1251.669 3024.680 2005.679 3770.304 483.965 3114.829 −43.973 

3800 1253.104 3058.079 2032.936 3895.544 479.213 3185.987 −43.794 

3900 1254.435 3090.646 2059.641 4020.922 474.058 3257.199 −43.624 

4000 1255.672 3122.422 2085.815 4146.428 468.484 3328.734 −43.468 

4100 1256.824 3153.442 2111.478 4272.053 462.446 3400.318 −43.320 

4200 1257.899 3183.741 2136.648 4397.790 455.979 3472.044 −43.180 

4300 1258.902 3213.352 2161.345 4523.631 449.067 3543.812 −43.048 

4400 1259.840 3242.304 2185.584 4649.568 441.721 3615.861 −42.925 

4500 1260.719 3270.627 2209.383 4775.597 433.961 3688.152 −42.810 

4600 1261.544 3298.345 2232.756 4901.710 425.719 3760.641 −42.703 

4700 1262.318 3325.484 2255.718 5027.904 417.016 3833.163 −42.600 

4800 1263.046 3352.068 2278.282 5154.172 407.909 3906.014 −42.505 

4900 1263.731 3378.118 2300.463 5280.512 398.304 3978.879 −42.414 

5000 1264.377 3403.656 2322.272 5406.917 388.322 4052.183 −42.332 

1253
 
3.619. Dibenzo[ef,no]naphtho[8,1,2-abc]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128515-16-2 

Point Group: Cs 

Length: 15.85 Å 

Width: 14.14 Å 

Breadth: 3.892 Å 

L/B Ratio: 1.121 

Cartesian coordinates:

C 2.4526 -3.9352 0.0000 C -4.7551 -2.8160 0.0000 H 3.3200 -4.6057 0.0000

C 1.1991 -4.4241 0.0000 C -3.6724 -3.6769 0.0000 H 1.0148 -5.5048 0.0000

C 2.7114 -2.5067 0.0000 C -3.2791 -0.8933 0.0000 H 4.8494 -2.6854 0.0000

C 3.9849 -2.0101 0.0000 C -2.1631 -1.7666 0.0000 H 6.3818 -0.7589 0.0000

C 4.2237 -0.5977 0.0000 C -0.8316 -1.2417 0.0000 H 6.7500 1.6934 0.0000

C 5.5255 -0.0750 0.0000 C -0.6185 0.1580 0.0000 H 4.8279 3.2598 0.0000

C 5.7291 1.2966 0.0000 C 0.6854 0.6700 0.0000 H -1.4114 -5.1262 0.0000

C 4.6514 2.1783 0.0000 C 0.9312 2.0949 0.0000 H 2.3886 3.6585 0.0000

C 0.0413 -3.5484 0.0000 C -0.2177 2.9990 0.0000 H -5.4294 -0.7559 0.0000

C -1.2320 -4.0438 0.0000 C -0.0470 4.3712 0.0000 H -5.7738 -3.2182 0.0000

C 0.2670 -2.1252 0.0000 C -1.1539 5.2381 0.0000 H -3.8282 -4.7616 0.0000

C 1.5796 -1.6140 0.0000 C -2.4303 4.7342 0.0000 H 0.9730 4.7860 0.0000

C 1.7894 -0.2200 0.0000 C -1.5363 2.4595 0.0000 H -0.9839 6.3198 0.0000

C 3.1233 0.2908 0.0000 C -2.6419 3.3339 0.0000 H -3.2975 5.4042 0.0000

C 3.3431 1.6894 0.0000 C -3.9599 2.7932 0.0000 H -4.8121 3.4824 0.0000

C 2.2101 2.5708 0.0000 C -4.1548 1.4440 0.0000 H -5.1703 1.0185 0.0000

C -2.3637 -3.1659 0.0000 C -3.0538 0.5417 0.0000

C -4.5632 -1.4353 0.0000 C -1.7571 1.0468 0.0000

1254
 
Table 3.619: Table of thermodynamic 

Dibenzo[ef,no]naphtho[8,1,2-abc]coronene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

123.033 

264.104 

343.759 

S ◦

0.0 

370.425 

496.920 

564.367 

− G◦−H◦(298 K) 

T

∞

896.967 

664.911 

638.012 

H◦(T) − H◦(Tr) 

−59.908 

−52.654 

−33.598 

−18.411 

Δf H◦

537.328 

564.094 

549.862 

543.225 

Δf G◦

537.328 

611.060 

663.727 

692.959 

log Kf

∞

−319.178 

−173.344 

−144.783 

298.15 420.721 631.517 631.517 0.000 537.328 722.349 −126.550 

300 

350 

400 

450 

500 

423.636 

500.223 

571.249 

635.640 

693.219 

634.129 

705.244 

776.746 

847.814 

917.824 

631.525 

636.967 

649.971 

668.012 

689.504 

0.781 

23.897 

50.710 

80.911 

114.160 

537.109 

531.677 

526.962 

522.867 

519.292 

723.494 

755.001 

787.222 

820.006 

853.244 

−125.969 

−112.675 

−102.799 

−95.182 

−89.136 

600 

700 

800 

900 

1000 

789.650 

865.524 

925.889 

974.624 

1014.509 

1053.091 

1180.743 

1300.407 

1412.373 

1517.192 

738.928 

793.021 

849.048 

905.488 

961.475 

188.498 

271.405 

361.087 

456.197 

555.718 

513.390 

508.965 

505.867 

503.925 

502.986 

920.618 

988.866 

1057.638 

1126.716 

1195.973 

−80.145 

−73.789 

−69.055 

−65.392 

−62.470 

1100 

1200 

1300 

1400 

1500 

1047.528 

1075.126 

1098.384 

1118.128 

1135.000 

1615.482 

1707.847 

1794.848 

1876.989 

1954.722 

1016.509 

1070.311 

1122.731 

1173.701 

1223.201 

658.870 

765.043 

873.751 

984.603 

1097.281 

502.842 

503.355 

504.331 

505.631 

507.181 

1265.298 

1334.582 

1403.817 

1472.968 

1542.022 

−60.083 

−58.092 

−56.405 

−54.956 

−53.697 

1600 

1700 

1800 

1900 

2000 

1149.505 

1162.047 

1172.948 

1182.473 

1190.833 

2028.448 

2098.521 

2165.258 

2228.937 

2289.807 

1271.245 

1317.864 

1363.103 

1407.010 

1449.639 

1211.524 

1327.117 

1443.879 

1561.661 

1680.335 

508.836 

510.525 

512.163 

513.725 

515.155 

1610.955 

1679.755 

1748.536 

1817.161 

1885.741 

−52.591 

−51.612 

−50.740 

−49.956 

−49.249 

2100 

2200 

2300 

2400 

2500 

1198.205 

1204.733 

1210.538 

1215.718 

1220.359 

2348.090 

2403.984 

2457.667 

2509.299 

2559.022 

1491.045 

1531.281 

1570.399 

1608.451 

1645.485 

1799.794 

1919.948 

2040.717 

2162.035 

2283.843 

516.362 

517.352 

518.125 

518.594 

518.782 

1954.237 

2022.680 

2091.088 

2159.401 

2227.846 

−48.608 

−48.024 

−47.489 

−46.997 

−46.547 

2600 

2700 

2800 

2900 

3000 

1224.531 

1228.292 

1231.695 

1234.782 

1237.591 

2606.969 

2653.254 

2697.987 

2741.264 

2783.173 

1681.549 

1716.686 

1750.938 

1784.345 

1816.945 

2406.091 

2528.735 

2651.737 

2775.064 

2898.684 

518.647 

518.195 

517.397 

516.219 

514.720 

2296.140 

2364.545 

2432.992 

2501.410 

2569.910 

−46.129 

−45.744 

−45.387 

−45.054 

−44.745 

3100 

3200 

3300 

3400 

3500 

1240.152 

1242.495 

1244.642 

1246.615 

1248.432 

2823.795 

2863.206 

2901.473 

2938.659 

2974.822 

1848.772 

1879.860 

1910.241 

1939.944 

1968.998 

3022.573 

3146.708 

3271.066 

3395.630 

3520.384 

512.801 

510.519 

507.854 

504.766 

501.268 

2638.361 

2706.979 

2775.729 

2844.445 

2913.236 

−44.455 

−44.186 

−43.935 

−43.699 

−43.477 

3600 

3700 

3800 

3900 

4000 

1250.108 

1251.658 

1253.093 

1254.425 

1255.662 

3010.015 

3044.288 

3077.687 

3110.254 

3142.029 

1997.429 

2025.261 

2052.519 

2079.225 

2105.399 

3645.312 

3770.401 

3895.640 

4021.016 

4146.521 

497.388 

493.085 

488.332 

483.176 

477.601 

2982.254 

3051.397 

3120.595 

3189.845 

3259.420 

−43.270 

−43.077 

−42.895 

−42.722 

−42.563 

4100 

4200 

4300 

4400 

4500 

1256.815 

1257.890 

1258.893 

1259.832 

1260.711 

3173.049 

3203.349 

3232.959 

3261.911 

3290.233 

2131.063 

2156.234 

2180.931 

2205.171 

2228.970 

4272.146 

4397.882 

4523.722 

4649.658 

4775.686 

471.562 

465.094 

458.181 

450.834 

443.074 

3329.043 

3398.808 

3468.615 

3538.704 

3609.034 

−42.412 

−42.269 

−42.134 

−42.009 

−41.892 

4600 

4700 

4800 

4900 

5000 

1261.536 

1262.311 

1263.039 

1263.724 

1264.370 

3317.952 

3345.091 

3371.674 

3397.725 

3423.262 

2252.343 

2275.305 

2297.870 

2320.052 

2341.861 

4901.799 

5027.992 

5154.259 

5280.598 

5407.003 

434.831 

426.127 

417.019 

407.414 

397.431 

3679.562 

3750.123 

3821.014 

3891.919 

3963.262 

−41.782 

−41.677 

−41.580 

−41.488 

−41.403 

1255
 
3.620. Anthra[1,9,8-abcd]benzo[hi]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128345-78-8 

Point Group: Cs 

Length: 14.76 Å 

Width: 12.73 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.160 

Cartesian coordinates:

C -0.2380 -4.3805 0.0000 C -5.3450 -1.8362 0.0000 H -0.1749 -5.4746 0.0000

C -1.4875 -3.7612 0.0000 C -4.0783 -2.4696 0.0000 H -2.4036 -4.3726 0.0000

C -1.6069 -2.3752 0.0000 C -0.7357 2.7137 0.0000 H 2.2793 -5.3274 0.0000

C -0.4378 -1.5746 0.0000 C -0.8638 4.0813 0.0000 H 4.3454 -3.9587 0.0000

C 0.8292 -2.2013 0.0000 C -2.1414 4.6970 0.0000 H 5.4321 -1.7566 0.0000

C 0.9232 -3.6176 0.0000 C -3.2739 3.9412 0.0000 H 1.6658 3.9101 0.0000

C 2.2315 -4.2322 0.0000 C -1.8200 0.4877 0.0000 H -6.4160 0.0215 0.0000

C 3.3557 -3.4873 0.0000 C -1.9127 1.8912 0.0000 H -6.2452 -2.4597 0.0000

C 2.0137 -1.4092 0.0000 C -3.1915 2.5121 0.0000 H -4.0225 -3.5692 0.0000

C 3.3005 -2.0408 0.0000 C -4.3460 1.7273 0.0000 H 0.0397 4.7107 0.0000

C 4.4449 -1.2783 0.0000 C -4.2600 0.3310 0.0000 H -2.1974 5.7906 0.0000

C 1.9194 -0.0110 0.0000 C -2.9874 -0.2996 0.0000 H -4.2653 4.4083 0.0000

C 1.7235 2.8093 0.0000 C 3.1076 0.7736 0.0000 H -5.3314 2.2097 0.0000

C 0.6361 0.6237 0.0000 C 4.3718 0.1424 0.0000 H 6.5185 0.4528 0.0000

C 0.5778 2.0727 0.0000 C 5.5371 0.9404 0.0000 H 6.3478 2.9279 0.0000

C -0.5177 -0.1461 0.0000 C 5.4400 2.3152 0.0000 H 4.1341 4.0416 0.0000

C -2.9176 -1.7332 0.0000 C 4.1894 2.9472 0.0000

C -5.4396 -0.4763 0.0000 C 3.0242 2.1923 0.0000

1256
 
Table 3.620: Table of thermodynamic data as a function of temperature for Anthra[1,9,8­

abcd]benzo[hi]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.739 571.903 571.903 ∞

100 122.528 368.830 894.190 −52.536 598.787 645.913 −337.383 

200 263.480 494.926 662.617 −33.538 584.497 698.761 −182.494 

250 343.144 562.234 635.763 −18.382 577.829 728.096 −152.124 

298.15 420.142 629.279 629.279 0.000 571.903 757.591 −132.724 

300 423.059 631.887 629.287 0.780 571.683 758.741 −132.106 

350 499.700 702.917 634.721 23.868 566.223 790.362 −117.953 

400 570.785 774.353 647.711 50.657 561.484 822.701 −107.432 

450 635.235 845.370 665.735 80.836 557.367 855.606 −99.314 

500 692.867 915.340 687.208 114.066 553.773 888.967 −92.868 

600 789.386 1050.551 736.595 188.373 547.840 956.592 −83.277 

700 865.323 1178.167 790.656 271.258 543.393 1025.097 −76.492 

800 925.733 1297.807 846.655 360.922 540.277 1094.127 −71.438 

900 974.500 1409.757 903.071 456.017 538.320 1163.467 −67.524 

1000 1014.409 1514.565 959.037 555.527 537.370 1232.986 −64.403 

1100 1047.444 1612.846 1014.054 658.671 537.218 1302.574 −61.853 

1200 1075.056 1705.204 1067.841 764.836 537.723 1372.121 −59.726 

1300 1098.324 1792.199 1120.247 873.537 538.692 1441.621 −57.924 

1400 1118.077 1874.336 1171.205 984.384 539.987 1511.038 −56.376 

1500 1134.955 1952.066 1220.695 1097.057 541.532 1580.357 −55.032 

1600 1149.465 2025.789 1268.729 1211.296 543.183 1649.556 −53.851 

1700 1162.011 2095.860 1315.340 1326.885 544.868 1718.622 −52.806 

1800 1172.917 2162.595 1360.571 1443.644 546.503 1787.669 −51.876 

1900 1182.444 2226.272 1404.471 1561.422 548.061 1856.560 −51.039 

2000 1190.807 2287.141 1447.094 1680.094 549.489 1925.407 −50.285 

2100 1198.182 2345.423 1488.494 1799.551 550.694 1994.169 −49.601 

2200 1204.712 2401.316 1528.724 1919.702 551.681 2062.878 −48.978 

2300 1210.518 2454.998 1567.838 2040.469 552.452 2131.553 −48.408 

2400 1215.700 2506.629 1605.885 2161.785 552.920 2200.134 −47.884 

2500 1220.343 2556.352 1642.916 2283.591 553.106 2268.846 −47.404 

2600 1224.515 2604.297 1678.975 2405.838 552.969 2337.407 −46.958 

2700 1228.278 2650.583 1714.109 2528.480 552.515 2406.080 −46.547 

2800 1231.682 2695.315 1748.357 2651.481 551.716 2474.793 −46.167 

2900 1234.770 2738.591 1781.761 2774.806 550.537 2543.478 −45.812 

3000 1237.579 2780.500 1814.358 2898.426 549.037 2612.246 −45.482 

3100 1240.141 2821.122 1846.182 3022.314 547.117 2680.964 −45.173 

3200 1242.485 2860.532 1877.268 3146.447 544.834 2749.850 −44.886 

3300 1244.633 2898.799 1907.646 3270.804 542.167 2818.866 −44.618 

3400 1246.606 2935.985 1937.347 3395.367 539.078 2887.850 −44.365 

3500 1248.423 2972.147 1966.399 3520.120 535.579 2956.909 −44.129 

3600 1250.100 3007.340 1994.827 3645.048 531.699 3026.194 −43.908 

3700 1251.650 3041.613 2022.658 3770.136 527.395 3095.605 −43.701 

3800 1253.086 3075.012 2049.914 3895.374 522.641 3165.070 −43.506 

3900 1254.418 3107.579 2076.617 4020.750 517.485 3234.588 −43.322 

4000 1255.656 3139.354 2102.790 4146.254 511.909 3304.430 −43.151 

4100 1256.809 3170.374 2128.452 4271.878 505.869 3374.321 −42.988 

4200 1257.884 3200.673 2153.622 4397.613 499.400 3444.354 −42.836 

4300 1258.888 3230.283 2178.317 4523.452 492.487 3514.428 −42.691 

4400 1259.827 3259.235 2202.556 4649.389 485.140 3584.785 −42.556 

4500 1260.706 3287.557 2226.354 4775.416 477.379 3655.382 −42.430 

4600 1261.531 3315.275 2249.726 4901.528 469.135 3726.178 −42.311 

4700 1262.306 3342.414 2272.687 5027.720 460.431 3797.007 −42.198 

4800 1263.034 3368.998 2295.250 5153.988 451.323 3868.165 −42.093 

4900 1263.720 3395.048 2317.430 5280.326 441.717 3939.338 −41.993 

5000 1264.366 3420.585 2339.239 5406.730 431.733 4010.949 −41.901 

1257
 
3.621. Tetrabenzo[bc,ef,kl,no]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128345-80-2 

Point Group: D2h 

Length: 14.07 Å 

Width: 11.71 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.202 

Cartesian coordinates:

C -4.8649 -1.4719 0.0000 C -3.7067 0.7109 0.0000 H -5.8304 -0.9426 0.0000

C -4.8461 -2.8931 0.0000 C -3.7049 3.5329 0.0000 H -5.8013 -3.4284 0.0000

C -3.6679 -3.5713 0.0000 C -4.8760 2.8424 0.0000 H -3.6459 -4.6670 0.0000

C -2.4190 -2.8641 0.0000 C -4.8800 1.4211 0.0000 H -1.2000 -4.6430 0.0000

C -1.2098 -3.5459 0.0000 C -2.4488 2.8387 0.0000 H 1.2483 -4.6302 0.0000

C 0.0148 -2.8470 0.0000 C -2.4503 1.4115 0.0000 H 3.6943 -4.6288 0.0000

C 1.2467 -3.5331 0.0000 C -1.2358 0.7165 0.0000 H 5.8368 -3.3677 0.0000

C 2.4488 -2.8387 0.0000 C -1.2467 3.5331 0.0000 H 5.8398 -0.8817 0.0000

C 3.7049 -3.5329 0.0000 C -0.0148 2.8470 0.0000 H -3.6943 4.6288 0.0000

C 4.8760 -2.8424 0.0000 C -0.0074 1.4231 0.0000 H -5.8368 3.3677 0.0000

C 4.8800 -1.4211 0.0000 C 1.2283 0.7293 0.0000 H -5.8399 0.8818 0.0000

C -3.6990 -0.7495 0.0000 C 1.2098 3.5459 0.0000 H -1.2483 4.6302 0.0000

C -2.4354 -1.4370 0.0000 C 2.4191 2.8641 0.0000 H 1.2000 4.6430 0.0000

C -1.2283 -0.7293 0.0000 C 2.4354 1.4370 0.0000 H 5.8303 0.9426 0.0000

C 0.0074 -1.4231 0.0000 C 3.6990 0.7495 0.0000 H 5.8014 3.4283 0.0000

C 1.2358 -0.7165 0.0000 C 4.8649 1.4719 0.0000 H 3.6459 4.6670 0.0000

C 2.4503 -1.4115 0.0000 C 4.8461 2.8930 0.0000

C 3.7066 -0.7109 0.0000 C 3.6679 3.5713 0.0000

1258
 
Table 3.621: Table of thermodynamic data as a function of temperature for Tetrabenzo[bc,ef,kl,no]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.827 624.638 624.638 ∞

100 122.573 354.224 881.183 −52.696 651.362 699.949 −365.608 

200 264.369 480.673 648.885 −33.642 637.128 754.243 −196.984 

250 344.216 548.200 621.949 −18.437 630.509 784.285 −163.864 

298.15 421.343 615.445 615.445 0.000 624.638 814.451 −142.685 

300 424.264 618.061 615.453 0.782 624.420 815.626 −142.010 

350 500.997 689.284 620.903 23.933 619.023 847.933 −126.545 

400 572.131 760.897 633.927 50.788 614.350 880.950 −115.038 

450 636.590 832.073 651.996 81.035 610.301 914.524 −106.153 

500 694.203 902.185 673.520 114.332 606.775 948.546 −99.092 

600 790.623 1037.632 723.017 188.769 600.971 1017.474 −88.577 

700 866.429 1165.429 777.186 271.770 596.640 1087.261 −81.131 

800 926.705 1285.208 833.285 361.538 593.628 1157.558 −75.579 

900 975.350 1397.265 889.793 456.725 591.763 1228.152 −71.279 

1000 1015.151 1502.157 945.842 556.314 590.893 1298.916 −67.847 

1100 1048.095 1600.504 1000.934 659.527 590.809 1369.741 −65.042 

1200 1075.628 1692.916 1054.788 765.753 591.376 1440.520 −62.703 

1300 1098.831 1779.954 1107.255 874.509 592.399 1511.247 −60.721 

1400 1118.527 1862.126 1158.267 985.403 593.741 1581.886 −59.020 

1500 1135.357 1939.886 1207.806 1098.119 595.329 1652.425 −57.541 

1600 1149.826 2013.633 1255.886 1212.396 597.018 1722.840 −56.244 

1700 1162.336 2083.725 1302.538 1328.019 598.737 1793.121 −55.095 

1800 1173.211 2150.478 1347.806 1444.808 600.403 1863.381 −54.073 

1900 1182.712 2214.170 1391.741 1562.615 601.989 1933.483 −53.154 

2000 1191.051 2275.052 1434.396 1681.312 603.442 2003.539 −52.326 

2100 1198.405 2333.345 1475.825 1800.793 604.671 2073.509 −51.575 

2200 1204.917 2389.248 1516.082 1920.965 605.679 2143.426 −50.890 

2300 1210.707 2442.939 1555.221 2041.752 606.470 2213.307 −50.265 

2400 1215.875 2494.578 1593.292 2163.086 606.956 2283.093 −49.689 

2500 1220.505 2544.308 1630.344 2284.909 607.159 2353.010 −49.162 

2600 1224.666 2592.259 1666.424 2407.171 607.037 2422.776 −48.673 

2700 1228.418 2638.550 1701.576 2529.829 606.599 2492.651 −48.222 

2800 1231.813 2683.287 1735.843 2652.843 605.813 2562.568 −47.804 

2900 1234.892 2726.568 1769.264 2776.181 604.647 2632.456 −47.415 

3000 1237.694 2768.480 1801.876 2899.812 603.158 2702.425 −47.052 

3100 1240.249 2809.106 1833.716 3023.711 601.249 2772.346 −46.713 

3200 1242.586 2848.520 1864.815 3147.855 598.977 2842.433 −46.397 

3300 1244.729 2886.790 1895.207 3272.222 596.320 2912.650 −46.102 

3400 1246.697 2923.978 1924.921 3396.795 593.241 2982.835 −45.825 

3500 1248.509 2960.143 1953.985 3521.556 589.750 3053.094 −45.564 

3600 1250.181 2995.339 1982.424 3646.492 585.878 3123.580 −45.321 

3700 1251.727 3029.614 2010.266 3771.588 581.582 3194.190 −45.093 

3800 1253.159 3063.014 2037.532 3896.833 576.835 3264.855 −44.878 

3900 1254.487 3095.583 2064.246 4022.216 571.687 3335.573 −44.674 

4000 1255.722 3127.360 2090.428 4147.728 566.118 3406.614 −44.485 

4100 1256.872 3158.381 2116.099 4273.358 560.084 3477.705 −44.306 

4200 1257.944 3188.682 2141.277 4399.099 553.622 3548.937 −44.137 

4300 1258.945 3218.294 2165.981 4524.944 546.715 3620.210 −43.976 

4400 1259.882 3247.247 2190.227 4650.886 539.372 3691.765 −43.826 

4500 1260.759 3275.570 2214.033 4776.919 531.617 3763.561 −43.685 

4600 1261.581 3303.289 2237.412 4903.036 523.378 3835.556 −43.553 

4700 1262.354 3330.429 2260.380 5029.233 514.679 3907.584 −43.427 

4800 1263.080 3357.014 2282.950 5155.505 505.576 3979.940 −43.310 

4900 1263.764 3383.065 2305.137 5281.848 495.974 4052.311 −43.197 

5000 1264.409 3408.603 2326.952 5408.257 485.995 4125.120 −43.094 

1259
 
3.622. Benzo[ef]phenaleno[9,1,2-abc]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128345-76-6 

Point Group: Cs 

Length: 15.88 Å 

Width: 12.90 Å 

Breadth: 3.889 Å 

L/B Ratio: 1.231 

Cartesian coordinates:

C 5.3276 -0.2036 0.0000 C -1.1331 0.3132 0.0000 H 6.3754 -0.5255 0.0000

C 5.0028 1.1092 0.0000 C 0.2127 -0.0686 0.0000 H 5.7801 1.8821 0.0000

C 3.6255 1.5388 0.0000 C 0.5611 -1.4423 0.0000 H 4.0736 3.6474 0.0000

C 3.2875 2.8821 0.0000 C -0.4401 -2.4351 0.0000 H 2.3831 5.4125 0.0000

C 1.9357 3.2831 0.0000 C -0.0457 -3.8151 0.0000 H -0.0064 6.0995 0.0000

C 1.5834 4.6632 0.0000 C 1.2609 -4.1793 0.0000 H -1.8094 4.3888 0.0000

C 0.2694 5.0397 0.0000 C 2.2972 -3.1891 0.0000 H 3.9279 -4.6167 0.0000

C -0.7560 4.0685 0.0000 C 1.9418 -1.8296 0.0000 H 5.7017 -2.8807 0.0000

C 4.3084 -1.2207 0.0000 C -3.8729 1.0763 0.0000 H -3.1113 3.1282 0.0000

C 3.6619 -3.5534 0.0000 C -5.2215 1.4430 0.0000 H -0.8459 -4.5712 0.0000

C 4.6444 -2.5918 0.0000 C -6.2133 0.4676 0.0000 H 1.5507 -5.2363 0.0000

C 2.9595 -0.8391 0.0000 C -5.8819 -0.8800 0.0000 H -5.4957 2.5040 0.0000

C 2.5998 0.5512 0.0000 C -3.5226 -0.2946 0.0000 H -7.2666 0.7676 0.0000

C 1.2539 0.9336 0.0000 C -4.5387 -1.2761 0.0000 H -6.6702 -1.6413 0.0000

C 0.9100 2.3079 0.0000 C -4.1631 -2.6632 0.0000 H -4.9597 -3.4160 0.0000

C -0.4583 2.7231 0.0000 C -2.8590 -3.0278 0.0000 H -2.5655 -4.0890 0.0000

C -1.5124 1.7097 0.0000 C -1.8041 -2.0513 0.0000

C -2.8301 2.0623 0.0000 C -2.1438 -0.6834 0.0000

1260
 
Table 3.622: Table of thermodynamic 

Benzo[ef]phenaleno[9,1,2-abc]coronene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

121.065 

262.073 

341.907 

S ◦

0.0 

364.761 

489.797 

556.810 

− G◦−H◦(298 K) 

T

∞

887.368 

656.874 

630.112 

H◦(T) − H◦(Tr) 

−59.330 

−52.261 

−33.415 

−18.325 

Δf H◦

525.597 

552.756 

538.313 

531.579 

Δf G◦

525.597 

600.289 

653.604 

683.203 

log Kf

∞

−313.552 

−170.700 

−142.744 

298.15 419.008 623.646 623.646 0.000 525.597 712.964 −124.906 

300 

350 

400 

450 

500 

421.928 

498.632 

569.761 

634.252 

691.928 

626.247 

697.108 

768.404 

839.303 

909.172 

623.655 

629.076 

642.036 

660.023 

681.455 

0.778 

23.811 

50.547 

80.676 

113.859 

525.375 

519.860 

515.068 

510.901 

507.260 

714.124 

746.032 

778.665 

811.870 

845.537 

−124.337 

−111.337 

−101.681 

−94.238 

−88.331 

600 

700 

800 

900 

1000 

788.544 

864.581 

925.084 

973.934 

1013.914 

1044.220 

1171.714 

1291.261 

1403.140 

1507.892 

730.759 

784.740 

840.666 

897.016 

952.923 

188.077 

270.882 

360.477 

455.512 

554.969 

501.238 

496.711 

493.525 

491.508 

490.505 

913.788 

982.932 

1052.612 

1122.610 

1192.794 

−79.551 

−73.346 

−68.727 

−65.153 

−62.304 

1100 

1200 

1300 

1400 

1500 

1047.011 

1074.674 

1097.986 

1117.775 

1134.686 

1606.128 

1698.451 

1785.418 

1867.531 

1945.241 

1007.887 

1061.626 

1113.990 

1164.910 

1214.365 

658.065 

764.190 

872.855 

983.670 

1096.315 

490.306 

490.771 

491.704 

492.967 

494.483 

1263.052 

1333.272 

1403.449 

1473.545 

1543.546 

−59.976 

−58.035 

−56.390 

−54.978 

−53.750 

1600 

1700 

1800 

1900 

2000 

1149.223 

1161.793 

1172.719 

1182.264 

1190.643 

2018.948 

2089.005 

2155.728 

2219.395 

2280.255 

1262.368 

1308.950 

1354.154 

1398.031 

1440.632 

1210.528 

1326.094 

1442.832 

1560.592 

1679.246 

496.109 

497.771 

499.385 

500.924 

502.335 

1613.428 

1683.179 

1752.912 

1822.491 

1892.025 

−52.672 

−51.717 

−50.867 

−50.103 

−49.414 

2100 

2200 

2300 

2400 

2500 

1198.031 

1204.573 

1210.390 

1215.582 

1220.233 

2338.529 

2394.415 

2448.092 

2499.717 

2549.436 

1482.011 

1522.223 

1561.319 

1599.350 

1636.365 

1798.687 

1918.824 

2039.578 

2160.881 

2282.676 

503.524 

504.497 

505.255 

505.710 

505.885 

1961.477 

2030.876 

2100.241 

2169.512 

2238.916 

−48.788 

−48.218 

−47.697 

−47.217 

−46.779 

2600 

2700 

2800 

2900 

3000 

1224.413 

1228.183 

1231.593 

1234.687 

1237.501 

2597.377 

2643.658 

2688.387 

2731.660 

2773.566 

1672.411 

1707.531 

1741.767 

1775.159 

1807.745 

2404.912 

2527.545 

2650.537 

2773.853 

2897.465 

505.737 

505.274 

504.466 

503.278 

501.770 

2308.169 

2377.534 

2446.940 

2516.318 

2585.779 

−46.371 

−45.995 

−45.647 

−45.323 

−45.021 

3100 

3200 

3300 

3400 

3500 

1240.068 

1242.416 

1244.568 

1246.545 

1248.365 

2814.186 

2853.594 

2891.859 

2929.043 

2965.204 

1839.559 

1870.635 

1901.004 

1930.696 

1959.739 

3021.345 

3145.471 

3269.822 

3394.379 

3519.126 

499.842 

497.552 

494.879 

491.784 

488.278 

2655.191 

2724.770 

2794.480 

2864.158 

2933.912 

−44.739 

−44.476 

−44.232 

−44.002 

−43.785 

3600 

3700 

3800 

3900 

4000 

1250.045 

1251.598 

1253.036 

1254.371 

1255.611 

3000.395 

3034.666 

3068.064 

3100.629 

3132.403 

1988.160 

2015.983 

2043.231 

2069.928 

2096.095 

3644.047 

3769.130 

3894.363 

4019.734 

4145.234 

484.392 

480.083 

475.324 

470.163 

464.583 

3003.891 

3073.996 

3144.156 

3214.369 

3284.906 

−43.584 

−43.396 

−43.219 

−43.051 

−42.896 

4100 

4200 

4300 

4400 

4500 

1256.766 

1257.843 

1258.849 

1259.789 

1260.671 

3163.422 

3193.720 

3223.329 

3252.281 

3280.602 

2121.750 

2146.914 

2171.604 

2195.837 

2219.629 

4270.853 

4396.584 

4522.420 

4648.352 

4774.376 

458.538 

452.065 

445.148 

437.797 

430.032 

3355.492 

3426.220 

3496.990 

3568.042 

3639.335 

−42.749 

−42.610 

−42.479 

−42.357 

−42.243 

4600 

4700 

4800 

4900 

5000 

1261.497 

1262.273 

1263.003 

1263.690 

1264.337 

3308.319 

3335.457 

3362.040 

3388.090 

3413.626 

2242.996 

2265.952 

2288.512 

2310.687 

2332.491 

4900.484 

5026.673 

5152.937 

5279.272 

5405.674 

421.785 

413.078 

403.966 

394.357 

384.371 

3710.826 

3782.351 

3854.205 

3926.073 

3998.380 

−42.137 

−42.035 

−41.941 

−41.852 

−41.770 

1261
 
3.623. Tetrabenzo[bc,ef,hi,kl]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128366-79-0 

Point Group: C2v 

Length: 15.87 Å 

Width: 12.89 Å 

Breadth: 3.893 Å 

L/B Ratio: 1.231 

Cartesian coordinates:

C 2.8466 1.7185 0.0000 C 3.5272 -1.9970 0.0000 H 4.6355 2.9198 0.0000

C 3.5346 2.9305 0.0000 C 2.8383 -0.7653 0.0000 H 3.3989 5.0827 0.0000

C 2.8435 4.1391 0.0000 C 1.4082 -0.7559 0.0000 H 0.9090 5.1020 0.0000

C 1.4601 4.1491 0.0000 C 2.7913 -3.2195 0.0000 H -0.8781 5.1074 0.0000

C 0.6989 0.4809 0.0000 C -3.5671 0.4732 0.0000 H -3.3680 5.1032 0.0000

C 1.4317 1.7220 0.0000 C -4.9538 0.4382 0.0000 H -4.6177 2.9479 0.0000

C 0.7355 2.9476 0.0000 C -5.6414 -0.7824 0.0000 H 5.4703 -2.9619 0.0000

C -0.7177 2.9520 0.0000 C -4.9510 -1.9736 0.0000 H 6.7317 -0.8202 0.0000

C -1.4349 4.1578 0.0000 C -2.8429 -0.7482 0.0000 H 5.5228 1.3524 0.0000

C -2.8183 4.1562 0.0000 C -3.5392 -1.9757 0.0000 H 3.3455 -4.1663 0.0000

C -3.5168 2.9519 0.0000 C -2.8107 -3.2026 0.0000 H -5.5146 1.3856 0.0000

C -1.4213 1.7306 0.0000 C -1.4128 -0.7474 0.0000 H -6.7365 -0.7797 0.0000

C -2.8361 1.7357 0.0000 C -0.7164 -1.9643 0.0000 H -5.4881 -2.9289 0.0000

C -0.6960 0.4851 0.0000 C -1.4407 -3.2051 0.0000 H -3.3706 -4.1461 0.0000

C 3.5698 0.4516 0.0000 C -0.6862 -4.4443 0.0000 H -1.2540 -5.3821 0.0000

C 4.9389 -2.0035 0.0000 C 0.6594 -4.4483 0.0000 H 1.2215 -5.3895 0.0000

C 5.6366 -0.8164 0.0000 C 1.4213 -3.2137 0.0000

C 4.9563 0.4083 0.0000 C 0.7046 -1.9686 0.0000

1262
 
Table 3.623: Table of thermodynamic data as a function of temperature for Tetrabenzo[bc,ef,hi,kl]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.578 524.358 524.358 ∞

100 122.227 361.319 885.411 −52.409 551.369 599.246 −313.008 

200 262.832 487.141 654.405 −33.453 537.037 652.859 −170.506 

250 342.251 554.276 627.620 −18.336 530.330 682.587 −142.616 

298.15 419.130 621.151 621.151 0.000 524.358 712.470 −124.819 

300 422.045 623.753 621.159 0.778 524.136 713.634 −124.252 

350 498.666 694.624 626.581 23.815 518.625 745.666 −111.282 

400 569.788 765.924 639.543 50.552 513.835 778.424 −101.650 

450 634.297 836.827 657.531 80.683 509.669 811.753 −94.224 

500 691.995 906.702 678.965 113.868 506.031 845.544 −88.332 

600 788.631 1041.764 728.274 188.094 500.017 914.041 −79.573 

700 864.657 1169.271 782.260 270.908 495.498 983.430 −73.383 

800 925.133 1288.827 838.191 360.509 492.319 1053.354 −68.776 

900 973.953 1400.709 894.546 455.547 490.305 1123.595 −65.210 

1000 1013.905 1505.461 950.457 555.005 489.303 1194.022 −62.368 

1100 1046.979 1603.696 1005.424 658.099 489.102 1264.522 −60.046 

1200 1074.626 1696.016 1059.166 764.220 489.562 1334.987 −58.109 

1300 1097.927 1782.978 1111.532 872.880 490.490 1405.407 −56.469 

1400 1117.709 1865.086 1162.452 983.688 491.746 1475.747 −55.060 

1500 1134.614 1942.792 1211.908 1096.326 493.256 1545.993 −53.835 

1600 1149.150 2016.494 1259.911 1210.532 494.874 1616.120 −52.760 

1700 1161.719 2086.547 1306.493 1326.091 496.529 1686.117 −51.807 

1800 1172.646 2153.265 1351.698 1442.821 498.136 1756.096 −50.960 

1900 1182.192 2216.928 1395.574 1560.574 499.668 1825.921 −50.197 

2000 1190.573 2277.784 1438.174 1679.221 501.071 1895.702 −49.510 

2100 1197.964 2336.055 1479.553 1798.655 502.254 1965.401 −48.886 

2200 1204.509 2391.939 1519.763 1918.785 503.220 2035.048 −48.317 

2300 1210.328 2445.612 1558.859 2039.533 503.971 2104.661 −47.797 

2400 1215.523 2497.235 1596.889 2160.830 504.421 2174.180 −47.319 

2500 1220.176 2546.951 1633.903 2282.619 504.590 2243.832 −46.881 

2600 1224.359 2594.890 1669.948 2404.850 504.436 2313.334 −46.474 

2700 1228.131 2641.170 1705.067 2527.478 503.968 2382.947 −46.100 

2800 1231.544 2685.897 1739.302 2650.464 503.154 2452.602 −45.753 

2900 1234.639 2729.168 1772.694 2773.776 501.962 2522.230 −45.429 

3000 1237.456 2771.072 1805.278 2897.383 500.449 2591.940 −45.129 

3100 1240.025 2811.691 1837.091 3021.259 498.517 2661.601 −44.847 

3200 1242.375 2851.098 1868.166 3145.380 496.223 2731.430 −44.585 

3300 1244.529 2889.361 1898.535 3269.727 493.545 2801.390 −44.341 

3400 1246.508 2926.544 1928.226 3394.280 490.447 2871.318 −44.112 

3500 1248.330 2962.704 1957.268 3519.023 486.938 2941.321 −43.896 

3600 1250.011 2997.894 1985.688 3643.942 483.048 3011.551 −43.696 

3700 1251.565 3032.165 2013.510 3769.021 478.736 3081.906 −43.508 

3800 1253.005 3065.561 2040.758 3894.251 473.973 3152.316 −43.331 

3900 1254.341 3098.126 2067.454 4019.619 468.809 3222.779 −43.163 

4000 1255.582 3129.899 2093.620 4145.116 463.226 3293.567 −43.009 

4100 1256.738 3160.917 2119.275 4270.732 457.179 3364.403 −42.862 

4200 1257.816 3191.214 2144.438 4396.461 450.703 3435.382 −42.724 

4300 1258.823 3220.823 2169.127 4522.293 443.784 3506.402 −42.593 

4400 1259.765 3249.774 2193.359 4648.223 436.430 3577.705 −42.472 

4500 1260.647 3278.094 2217.151 4774.244 428.663 3649.248 −42.358 

4600 1261.474 3305.811 2240.517 4900.351 420.413 3720.991 −42.252 

4700 1262.251 3332.949 2263.473 5026.538 411.704 3792.766 −42.151 

4800 1262.982 3359.532 2286.032 5152.800 402.590 3864.871 −42.057 

4900 1263.669 3385.580 2308.206 5279.133 392.979 3936.990 −41.968 

5000 1264.317 3411.117 2330.010 5405.532 382.990 4009.548 −41.887 

1263
 
3.624. Dinaphtho[8,1,2-abc:2'

,1',8'-efg]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 122677-68-3 

Point Group: C2v 

Length: 15.88 Å 

Width: 12.88 Å 

Breadth: 3.893 Å 

L/B Ratio: 1.233 

Cartesian coordinates:

C -0.7001 -0.0591 0.0000 C -5.6660 -1.2194 0.0000 H 4.6531 2.3285 0.0000

C 0.6977 -0.0831 0.0000 C -4.9960 -2.4282 0.0000 H 3.4442 4.5044 0.0000

C 1.4504 1.1472 0.0000 C -2.8658 -1.2455 0.0000 H 1.3408 5.7697 0.0000

C 2.8512 1.1353 0.0000 C -3.5913 -2.4555 0.0000 H -1.1422 5.8122 0.0000

C 3.5523 2.3584 0.0000 C -2.8767 -3.7003 0.0000 H -3.2877 4.6198 0.0000

C 2.8851 3.5617 0.0000 C -1.5221 -3.7226 0.0000 H -4.5705 2.4866 0.0000

C 0.7576 2.3856 0.0000 C -0.7543 -2.5095 0.0000 H -5.4941 0.9425 0.0000

C 1.4764 3.5954 0.0000 C -1.4305 -1.2777 0.0000 H -6.7609 -1.1984 0.0000

C 0.7613 4.8394 0.0000 C 3.5616 -0.1340 0.0000 H -5.5535 -3.3717 0.0000

C -0.5949 4.8626 0.0000 C 4.9098 -2.5981 0.0000 H -3.4554 -4.6312 0.0000

C -0.6754 2.4101 0.0000 C 5.6209 -1.4129 0.0000 H -0.9700 -4.6750 0.0000

C -1.3523 3.6439 0.0000 C 4.9528 -0.1880 0.0000 H 5.4347 -3.5600 0.0000

C -2.7612 3.6585 0.0000 C 3.5050 -2.5772 0.0000 H 6.7158 -1.4295 0.0000

C -3.4693 2.4788 0.0000 C 2.8214 -1.3430 0.0000 H 5.5231 0.7537 0.0000

C -2.8106 1.2324 0.0000 C 1.3859 -1.3260 0.0000 H 0.8092 -4.7055 0.0000

C -1.4102 1.1962 0.0000 C 0.6678 -2.5339 0.0000 H 3.2946 -4.7469 0.0000

C -3.5641 -0.0118 0.0000 C 1.3936 -3.7726 0.0000

C -4.9563 -0.0181 0.0000 C 2.7481 -3.7967 0.0000

1264
 
Table 3.624: Table of thermodynamic data as a function of temperature for Dinaphtho[8,1,2­

abc:2'

,1',8'-efg]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.396 497.714 497.714 ∞

100 121.603 359.840 882.536 −52.270 524.865 572.889 −299.240 

200 262.078 485.095 652.074 −33.396 510.450 626.681 −163.669 

250 341.684 552.083 625.329 −18.312 503.710 656.516 −137.169 

298.15 418.679 618.869 618.869 0.000 497.714 686.506 −120.271 

300 421.596 621.468 618.877 0.777 497.491 687.675 −119.732 

350 498.284 692.275 624.294 23.793 491.960 719.822 −107.425 

400 569.446 763.527 637.245 50.513 487.151 752.699 −98.290 

450 633.986 834.392 655.220 80.627 482.969 786.149 −91.252 

500 691.710 904.235 676.640 113.798 479.316 820.062 −85.670 

600 788.391 1039.250 725.921 187.997 473.275 888.808 −77.376 

700 864.457 1166.723 779.881 270.789 468.735 958.450 −71.519 

800 924.966 1286.254 835.789 360.372 465.538 1028.631 −67.161 

900 973.813 1398.118 892.124 455.395 463.509 1099.130 −63.791 

1000 1013.787 1502.857 948.017 554.839 462.493 1169.817 −61.104 

1100 1046.879 1601.081 1002.969 657.923 462.281 1240.578 −58.909 

1200 1074.540 1693.393 1056.697 764.034 462.733 1311.305 −57.078 

1300 1097.852 1780.348 1109.051 872.687 463.653 1381.988 −55.528 

1400 1117.644 1862.452 1159.960 983.488 464.902 1452.591 −54.196 

1500 1134.557 1940.153 1209.407 1096.120 466.406 1523.100 −53.038 

1600 1149.100 2013.851 1257.401 1210.320 468.018 1593.491 −52.021 

1700 1161.674 2083.901 1303.976 1325.874 469.668 1663.752 −51.120 

1800 1172.605 2150.617 1349.173 1442.600 471.270 1733.997 −50.318 

1900 1182.156 2214.279 1393.042 1560.349 472.799 1804.086 −49.597 

2000 1190.540 2275.133 1435.637 1678.993 474.199 1874.133 −48.946 

2100 1197.934 2333.402 1477.010 1798.424 475.378 1944.097 −48.356 

2200 1204.481 2389.284 1517.216 1918.551 476.341 2014.009 −47.818 

2300 1210.303 2442.957 1556.306 2039.296 477.090 2083.887 −47.326 

2400 1215.500 2494.579 1594.332 2160.591 477.537 2153.672 −46.872 

2500 1220.155 2544.294 1631.342 2282.378 477.704 2223.590 −46.458 

2600 1224.339 2592.232 1667.383 2404.607 477.549 2293.357 −46.073 

2700 1228.113 2638.511 1702.499 2527.232 477.079 2363.236 −45.719 

2800 1231.527 2683.237 1736.731 2650.217 476.263 2433.157 −45.390 

2900 1234.624 2726.508 1770.119 2773.527 475.069 2503.051 −45.084 

3000 1237.441 2768.412 1802.701 2897.133 473.555 2573.027 −44.799 

3100 1240.012 2809.030 1834.512 3021.007 471.621 2642.954 −44.533 

3200 1242.362 2848.436 1865.584 3145.128 469.326 2713.049 −44.285 

3300 1244.517 2886.699 1895.950 3269.473 466.647 2783.276 −44.055 

3400 1246.496 2923.882 1925.639 3394.025 463.547 2853.469 −43.837 

3500 1248.319 2960.041 1954.679 3518.767 460.037 2923.739 −43.634 

3600 1250.001 2995.231 1983.097 3643.684 456.146 2994.235 −43.444 

3700 1251.556 3029.502 2010.917 3768.763 451.833 3064.856 −43.267 

3800 1252.996 3062.898 2038.163 3893.992 447.070 3135.533 −43.100 

3900 1254.332 3095.462 2064.858 4019.359 441.905 3206.262 −42.942 

4000 1255.574 3127.235 2091.021 4144.855 436.321 3277.316 −42.796 

4100 1256.731 3158.253 2116.675 4270.471 430.273 3348.419 −42.659 

4200 1257.809 3188.550 2141.836 4396.198 423.796 3419.664 −42.529 

4300 1258.816 3218.159 2166.524 4522.030 416.876 3490.951 −42.406 

4400 1259.758 3247.109 2190.755 4647.959 409.521 3562.520 −42.292 

4500 1260.641 3275.430 2214.545 4773.980 401.754 3634.330 −42.185 

4600 1261.468 3303.146 2237.910 4900.086 393.504 3706.339 −42.086 

4700 1262.245 3330.284 2260.865 5026.272 384.794 3778.380 −41.991 

4800 1262.976 3356.867 2283.422 5152.533 375.679 3850.752 −41.904 

4900 1263.664 3382.915 2305.596 5278.866 366.068 3923.137 −41.820 

5000 1264.312 3408.451 2327.398 5405.265 356.079 3995.962 −41.745 

1265
 
3.625. Dibenzo[ef,hi]naphtho[8,1,2-abc]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128395-03-9 

Point Group: Cs 

Length: 15.89 Å 

Width: 12.89 Å 

Breadth: 3.891 Å 

L/B Ratio: 1.233 

Cartesian coordinates:

C 2.2067 -4.1507 0.0000 C 1.3271 4.6618 0.0000 H 3.0534 -4.8469 0.0000

C 0.9352 -4.6022 0.0000 C 0.0296 4.2037 0.0000 H 0.7168 -5.6764 0.0000

C 2.5003 -2.7346 0.0000 C 0.8271 1.9044 0.0000 H 4.6386 -2.9756 0.0000

C 3.7981 -2.2705 0.0000 C -0.2460 2.8193 0.0000 H 6.2289 -1.1199 0.0000

C 4.0692 -0.8793 0.0000 C 0.5622 0.4956 0.0000 H 6.6812 1.3248 0.0000

C 5.4041 -0.3983 0.0000 C -0.7476 0.0263 0.0000 H 4.8034 2.9530 0.0000

C 5.6522 0.9501 0.0000 C -2.3387 -1.8758 0.0000 H -3.5961 -3.6250 0.0000

C 4.5896 1.8729 0.0000 C -1.0158 -1.3853 0.0000 H -1.6959 -5.2306 0.0000

C -0.1827 -3.6883 0.0000 C -3.4536 -0.9367 0.0000 H 3.4316 4.1259 0.0000

C -2.5585 -3.2559 0.0000 C -5.5889 0.8897 0.0000 H 1.5335 5.7371 0.0000

C -1.4993 -4.1524 0.0000 C -5.8324 -0.4654 0.0000 H -0.8153 4.9091 0.0000

C 0.0645 -2.2968 0.0000 C -4.7688 -1.3771 0.0000 H -6.4185 1.6056 0.0000

C 1.4111 -1.8089 0.0000 C -4.2624 1.3707 0.0000 H -6.8608 -0.8417 0.0000

C 1.6603 -0.4328 0.0000 C -3.1869 0.4592 0.0000 H -4.9715 -2.4593 0.0000

C 3.0002 0.0447 0.0000 C -1.8419 0.9533 0.0000 H -2.4929 4.3097 0.0000

C 3.2766 1.4431 0.0000 C -1.6006 2.3278 0.0000 H -4.8344 3.4716 0.0000

C 2.1637 2.3887 0.0000 C -2.7088 3.2302 0.0000

C 2.3946 3.7560 0.0000 C -3.9891 2.7740 0.0000

1266
 
Table 3.625: Table of thermodynamic 

Dibenzo[ef,hi]naphtho[8,1,2-abc]coronene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

123.271 

263.436 

342.751 

S ◦

0.0 

371.094 

497.458 

564.716 

− G◦−H◦(298 K) 

T

∞

896.434 

664.967 

638.146 

H◦(T) − H◦(Tr) 

−59.839 

−52.534 

−33.502 

−18.357 

Δf H◦

523.252 

550.138 

535.882 

529.203 

Δf G◦

523.252 

597.038 

649.640 

678.850 

log Kf

∞

−311.854 

−169.665 

−141.835 

298.15 419.525 631.671 631.671 0.000 523.252 708.227 −124.076 

300 

350 

400 

450 

500 

422.435 

498.962 

570.011 

634.468 

692.130 

634.275 

705.199 

776.533 

847.459 

917.350 

631.679 

637.105 

650.076 

668.074 

689.518 

0.779 

23.833 

50.583 

80.723 

113.916 

523.031 

517.537 

512.759 

508.604 

504.972 

709.372 

740.877 

773.104 

805.903 

839.161 

−123.510 

−110.567 

−100.955 

−93.545 

−87.665 

600 

700 

800 

900 

1000 

788.722 

864.725 

925.186 

973.997 

1013.942 

1052.433 

1179.952 

1299.516 

1411.404 

1516.160 

738.844 

792.845 

848.788 

905.154 

961.074 

188.153 

270.975 

360.582 

455.625 

555.086 

498.970 

494.459 

491.286 

489.277 

488.279 

906.592 

974.914 

1043.769 

1112.941 

1182.298 

−78.924 

−72.747 

−68.150 

−64.592 

−61.756 

1100 

1200 

1300 

1400 

1500 

1047.011 

1074.653 

1097.950 

1117.729 

1134.632 

1614.398 

1706.720 

1793.684 

1875.794 

1953.501 

1016.049 

1069.797 

1122.168 

1173.094 

1222.554 

658.185 

764.308 

872.971 

983.781 

1096.421 

488.081 

488.544 

489.475 

490.733 

492.245 

1251.729 

1321.123 

1390.473 

1459.742 

1528.917 

−59.438 

−57.506 

−55.869 

−54.463 

−53.241 

1600 

1700 

1800 

1900 

2000 

1149.166 

1161.733 

1172.658 

1182.204 

1190.584 

2027.204 

2097.258 

2163.977 

2227.641 

2288.498 

1270.561 

1317.147 

1362.355 

1406.234 

1448.837 

1210.628 

1326.188 

1442.920 

1560.674 

1679.322 

493.865 

495.521 

497.129 

498.662 

500.067 

1597.973 

1666.899 

1735.807 

1804.561 

1873.271 

−52.167 

−51.217 

−50.371 

−49.610 

−48.924 

2100 

2200 

2300 

2400 

2500 

1197.973 

1204.517 

1210.336 

1215.530 

1220.183 

2346.769 

2402.653 

2456.327 

2507.950 

2557.666 

1490.218 

1530.431 

1569.528 

1607.560 

1644.576 

1798.758 

1918.889 

2039.637 

2160.935 

2282.725 

501.250 

502.217 

502.969 

503.420 

503.589 

1941.898 

2010.473 

2079.015 

2147.463 

2216.043 

−48.301 

−47.734 

−47.215 

−46.737 

−46.301 

2600 

2700 

2800 

2900 

3000 

1224.365 

1228.137 

1231.549 

1234.645 

1237.461 

2605.606 

2651.886 

2696.613 

2739.884 

2781.789 

1680.623 

1715.743 

1749.980 

1783.373 

1815.958 

2404.956 

2527.585 

2650.572 

2773.884 

2897.491 

503.437 

502.969 

502.156 

500.964 

499.452 

2284.474 

2353.015 

2421.599 

2490.154 

2558.793 

−45.895 

−45.521 

−45.175 

−44.852 

−44.552 

3100 

3200 

3300 

3400 

3500 

1240.030 

1242.379 

1244.533 

1246.511 

1248.333 

2822.408 

2861.815 

2900.078 

2937.261 

2973.421 

1847.773 

1878.849 

1909.218 

1938.911 

1967.954 

3021.368 

3145.490 

3269.837 

3394.391 

3519.134 

497.520 

495.226 

492.549 

489.451 

485.942 

2627.383 

2696.140 

2765.028 

2833.884 

2902.816 

−44.270 

−44.009 

−43.766 

−43.536 

−43.321 

3600 

3700 

3800 

3900 

4000 

1250.014 

1251.568 

1253.008 

1254.343 

1255.585 

3008.611 

3042.882 

3076.278 

3108.843 

3140.616 

1996.374 

2024.197 

2051.446 

2078.143 

2104.309 

3644.053 

3769.133 

3894.363 

4019.731 

4145.228 

482.053 

477.741 

472.979 

467.815 

462.232 

2971.974 

3041.257 

3110.595 

3179.987 

3249.703 

−43.121 

−42.934 

−42.757 

−42.590 

−42.436 

4100 

4200 

4300 

4400 

4500 

1256.741 

1257.819 

1258.826 

1259.767 

1260.649 

3171.634 

3201.932 

3231.541 

3260.492 

3288.812 

2129.965 

2155.129 

2179.819 

2204.051 

2227.844 

4270.845 

4396.574 

4522.406 

4648.337 

4774.358 

456.185 

449.710 

442.791 

435.437 

427.670 

3319.468 

3389.374 

3459.323 

3529.554 

3600.025 

−42.290 

−42.152 

−42.022 

−41.900 

−41.787 

4600 

4700 

4800 

4900 

5000 

1261.476 

1262.253 

1262.984 

1263.671 

1264.319 

3316.529 

3343.667 

3370.249 

3396.298 

3421.835 

2251.211 

2274.167 

2296.726 

2318.901 

2340.705 

4900.465 

5026.652 

5152.914 

5279.247 

5405.647 

419.421 

410.712 

401.598 

391.987 

381.999 

3670.696 

3741.400 

3812.432 

3883.480 

3954.966 

−41.681 

−41.580 

−41.487 

−41.398 

−41.316 

1267
 
3.626. Dibenzo[kl,no]naphtho[8,1,2-abc]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128345-75-5 

Point Group: Cs 

Length: 15.92 Å 

Width: 12.88 Å 

Breadth: 3.893 Å 

L/B Ratio: 1.235 

Cartesian coordinates:

C 4.7074 -2.0504 0.0000 C -3.7297 0.7087 0.0000 H 5.1941 -3.0325 0.0000

C 5.4394 -0.9099 0.0000 C -5.1120 0.7231 0.0000 H 6.5350 -0.9440 0.0000

C 2.7568 1.7187 0.0000 C -5.8451 -0.4769 0.0000 H 6.6567 1.5002 0.0000

C 3.3960 0.4536 0.0000 C -5.2003 -1.6884 0.0000 H 5.5220 3.7119 0.0000

C 4.8027 0.3780 0.0000 C -3.0446 -0.5407 0.0000 H 3.0372 3.8513 0.0000

C 5.5626 1.5624 0.0000 C -3.7839 -1.7439 0.0000 H 1.2277 3.9328 0.0000

C 4.9314 2.7898 0.0000 C -3.1033 -2.9906 0.0000 H -0.8517 5.2399 0.0000

C 3.5355 2.8695 0.0000 C -1.6209 -0.5936 0.0000 H -3.3364 5.3317 0.0000

C 0.5403 0.5744 0.0000 C 3.2716 -2.0051 0.0000 H -4.6739 3.2325 0.0000

C 1.2979 1.7905 0.0000 C 2.6249 -0.7574 0.0000 H -5.6386 1.6901 0.0000

C 0.6425 2.9987 0.0000 C 1.2083 -0.6946 0.0000 H -6.9393 -0.4318 0.0000

C -0.7771 3.0697 0.0000 C 2.5108 -3.1917 0.0000 H -5.7694 -2.6250 0.0000

C -1.4445 4.3183 0.0000 C 1.1277 -3.1418 0.0000 H -3.6929 -3.9158 0.0000

C -2.8172 4.3675 0.0000 C 0.4617 -1.8842 0.0000 H 3.0270 -4.1597 0.0000

C -3.5739 3.1837 0.0000 C -0.9683 -1.8294 0.0000 H -1.6135 -5.2225 0.0000

C -1.5329 1.8788 0.0000 C -1.7282 -3.0416 0.0000 H 0.8616 -5.3092 0.0000

C -2.9550 1.9462 0.0000 C -1.0166 -4.3030 0.0000

C -0.8561 0.6226 0.0000 C 0.3304 -4.3502 0.0000

1268
 
Table 3.626: Table of thermodynamic 

Dibenzo[kl,no]naphtho[8,1,2-abc]coronene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

121.543 

262.664 

342.394 

S ◦

0.0 

365.370 

490.836 

557.970 

− G◦−H◦(298 K) 

T

∞

889.095 

658.159 

631.361 

H◦(T) − H◦(Tr) 

−59.468 

−52.372 

−33.464 

−18.348 

Δf H◦

519.400 

546.447 

532.067 

525.360 

Δf G◦

519.400 

593.919 

647.150 

676.694 

log Kf

∞

−310.225 

−169.015 

−141.384 

298.15 419.459 624.887 624.887 0.000 519.400 706.397 −123.755 

300 

350 

400 

450 

500 

422.378 

499.087 

570.233 

634.735 

692.414 

627.491 

698.421 

769.779 

840.735 

910.655 

624.896 

630.322 

643.295 

661.297 

682.748 

0.779 

23.835 

50.594 

80.747 

113.953 

519.178 

513.686 

508.918 

504.775 

501.157 

707.555 

739.398 

771.964 

805.100 

838.694 

−123.194 

−110.347 

−100.806 

−93.452 

−87.616 

600 

700 

800 

900 

1000 

789.011 

865.013 

925.478 

974.291 

1014.236 

1045.790 

1173.354 

1292.956 

1404.879 

1509.666 

732.091 

786.111 

842.074 

898.459 

954.397 

188.219 

271.070 

360.705 

455.778 

555.269 

495.183 

490.701 

487.557 

485.578 

484.609 

906.792 

975.775 

1045.288 

1115.114 

1185.123 

−78.942 

−72.812 

−68.249 

−64.718 

−61.903 

1100 

1200 

1300 

1400 

1500 

1047.302 

1074.937 

1098.225 

1117.993 

1134.884 

1607.932 

1700.279 

1787.265 

1869.396 

1947.120 

1009.390 

1063.155 

1115.543 

1166.484 

1215.959 

658.396 

764.549 

873.239 

984.077 

1096.742 

484.440 

484.932 

485.891 

487.176 

488.714 

1255.201 

1325.241 

1395.234 

1465.144 

1534.957 

−59.603 

−57.685 

−56.060 

−54.664 

−53.451 

1600 

1700 

1800 

1900 

2000 

1149.404 

1161.959 

1172.871 

1182.404 

1190.772 

2020.839 

2090.907 

2157.639 

2221.314 

2282.180 

1263.980 

1310.579 

1355.799 

1399.690 

1442.304 

1210.974 

1326.557 

1443.311 

1561.086 

1679.754 

490.358 

492.037 

493.667 

495.222 

496.645 

1604.651 

1674.212 

1743.755 

1813.142 

1882.484 

−52.385 

−51.441 

−50.601 

−49.846 

−49.164 

2100 

2200 

2300 

2400 

2500 

1198.150 

1204.684 

1210.493 

1215.678 

1220.322 

2340.461 

2396.352 

2450.033 

2501.663 

2551.385 

1483.695 

1523.918 

1563.025 

1601.066 

1638.090 

1799.207 

1919.355 

2040.120 

2161.433 

2283.238 

497.847 

498.831 

499.600 

500.065 

500.249 

1951.743 

2020.949 

2090.120 

2159.197 

2228.406 

−48.546 

−47.982 

−47.467 

−46.993 

−46.559 

2600 

2700 

2800 

2900 

3000 

1224.497 

1228.261 

1231.666 

1234.755 

1237.566 

2599.330 

2645.615 

2690.346 

2733.622 

2775.530 

1674.145 

1709.273 

1743.517 

1776.916 

1809.509 

2405.482 

2528.123 

2651.122 

2774.446 

2898.064 

500.110 

499.655 

498.854 

497.674 

496.172 

2297.464 

2366.633 

2435.843 

2505.025 

2574.290 

−46.156 

−45.784 

−45.440 

−45.119 

−44.821 

3100 

3200 

3300 

3400 

3500 

1240.129 

1242.474 

1244.622 

1246.597 

1248.414 

2816.152 

2855.562 

2893.829 

2931.014 

2967.176 

1841.329 

1872.411 

1902.786 

1932.484 

1961.533 

3021.951 

3146.083 

3270.439 

3395.001 

3519.753 

494.251 

491.967 

489.299 

486.209 

482.709 

2643.505 

2712.887 

2782.401 

2851.882 

2921.438 

−44.542 

−44.282 

−44.041 

−43.813 

−43.599 

3600 

3700 

3800 

3900 

4000 

1250.092 

1251.642 

1253.078 

1254.411 

1255.649 

3002.369 

3036.642 

3070.040 

3102.607 

3134.382 

1989.958 

2017.786 

2045.039 

2071.740 

2097.911 

3644.680 

3769.767 

3895.004 

4020.380 

4145.883 

478.827 

474.523 

469.768 

464.611 

459.035 

2991.220 

3061.128 

3131.090 

3201.105 

3271.445 

−43.401 

−43.214 

−43.039 

−42.873 

−42.720 

4100 

4200 

4300 

4400 

4500 

1256.802 

1257.878 

1258.882 

1259.821 

1260.701 

3165.401 

3195.700 

3225.310 

3254.262 

3282.584 

2123.570 

2148.738 

2173.431 

2197.668 

2221.464 

4271.507 

4397.241 

4523.080 

4649.015 

4775.042 

452.994 

446.525 

439.611 

432.263 

424.502 

3341.833 

3412.363 

3482.934 

3553.788 

3624.883 

−42.575 

−42.438 

−42.308 

−42.188 

−42.076 

4600 

4700 

4800 

4900 

5000 

1261.526 

1262.301 

1263.030 

1263.716 

1264.362 

3310.302 

3337.441 

3364.025 

3390.075 

3415.612 

2244.834 

2267.793 

2290.355 

2312.534 

2334.341 

4901.154 

5027.346 

5153.612 

5279.950 

5406.354 

416.258 

407.553 

398.444 

388.838 

378.854 

3696.176 

3767.502 

3839.158 

3910.828 

3982.936 

−41.971 

−41.870 

−41.778 

−41.689 

−41.609 

1269
 
3.627. Benz[a]ovalene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 75449-88-6 

Point Group: Cs 

Length: 15.91 Å 

Width: 12.88 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.235 

Cartesian coordinates:

C 1.0783 -2.8227 0.0000 C -2.4215 0.8832 0.0000 H 1.6234 -3.7804 0.0000

C -0.2959 -0.3793 0.0000 C -3.1192 2.1126 0.0000 H -2.9469 4.2693 0.0000

C 1.1086 -0.3944 0.0000 C -4.5564 2.0910 0.0000 H 5.0245 2.0723 0.0000

C 1.7991 -1.6328 0.0000 C -5.2413 0.9196 0.0000 H 3.7883 4.2284 0.0000

C -1.0111 0.8708 0.0000 C -4.5533 -0.3401 0.0000 H 1.6677 5.4693 0.0000

C -2.4034 3.3164 0.0000 C -3.1513 -0.3499 0.0000 H -0.8123 5.4870 0.0000

C 1.8379 0.8470 0.0000 C -0.3247 -2.8233 0.0000 H -6.3503 -1.5540 0.0000

C 3.2413 0.8518 0.0000 C -1.0174 -1.5952 0.0000 H -5.1267 -3.7125 0.0000

C 3.9235 2.0826 0.0000 C -2.4497 -1.5862 0.0000 H -5.0861 3.0507 0.0000

C 3.2393 3.2798 0.0000 C -3.1620 -2.7947 0.0000 H -6.3373 0.9097 0.0000

C -1.0088 3.3145 0.0000 C -2.4358 -4.0316 0.0000 H -3.0069 -4.9671 0.0000

C -0.3032 2.0849 0.0000 C -1.0781 -4.0455 0.0000 H -0.5264 -4.9926 0.0000

C 1.1310 2.0770 0.0000 C 3.9611 -0.4120 0.0000 H 3.4132 -3.7846 0.0000

C 1.8337 3.2960 0.0000 C 3.2553 -1.6285 0.0000 H 5.9024 -3.7898 0.0000

C 1.0979 4.5329 0.0000 C 3.9741 -2.8372 0.0000 H 7.1514 -1.6372 0.0000

C -0.2557 4.5427 0.0000 C 5.3550 -2.8417 0.0000 H 5.9114 0.5212 0.0000

C -5.2543 -1.5696 0.0000 C 6.0566 -1.6324 0.0000

C -4.5771 -2.7641 0.0000 C 5.3674 -0.4359 0.0000

1270
 
Table 3.627: Table of thermodynamic data as a function of temperature for Benz[a]ovalene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.239 484.917 484.917 ∞

100 120.680 363.317 885.354 −52.204 512.134 559.811 −292.409 

200 261.789 488.096 655.069 −33.395 497.655 613.285 −160.170 

250 341.694 555.053 628.322 −18.317 490.908 642.971 −134.339 

298.15 418.881 621.859 621.859 0.000 484.917 672.818 −117.872 

300 421.805 624.459 621.867 0.778 484.695 673.981 −117.348 

350 498.606 695.308 627.287 23.807 479.177 705.978 −105.359 

400 569.824 766.607 640.246 50.545 474.386 738.702 −96.463 

450 634.385 837.517 658.232 80.678 470.224 771.997 −89.609 

500 692.114 907.403 679.666 113.869 466.590 805.753 −84.175 

600 788.787 1042.491 728.976 188.109 460.590 874.178 −76.102 

700 864.844 1170.024 782.968 270.939 456.089 943.493 −70.403 

800 925.347 1289.607 838.906 360.561 452.930 1013.341 −66.163 

900 974.188 1401.516 895.270 455.621 450.939 1083.502 −62.884 

1000 1014.154 1506.293 951.190 555.103 449.961 1153.847 −60.270 

1100 1047.235 1604.552 1006.168 658.223 449.785 1224.264 −58.134 

1200 1074.882 1696.894 1059.920 764.370 450.271 1294.641 −56.353 

1300 1098.179 1783.877 1112.296 873.055 451.224 1364.973 −54.844 

1400 1117.954 1866.004 1163.226 983.888 452.506 1435.222 −53.548 

1500 1134.850 1943.726 1212.692 1096.550 454.039 1505.375 −52.421 

1600 1149.375 2017.442 1260.705 1210.779 455.681 1575.408 −51.431 

1700 1161.933 2087.509 1307.297 1326.359 457.357 1645.309 −50.553 

1800 1172.848 2154.239 1352.511 1443.111 458.984 1715.192 −49.773 

1900 1182.384 2217.913 1396.395 1560.883 460.537 1784.918 −49.070 

2000 1190.754 2278.779 1439.004 1679.549 461.958 1854.601 −48.436 

2100 1198.134 2337.058 1480.391 1799.001 463.158 1924.200 −47.861 

2200 1204.669 2392.949 1520.609 1919.148 464.141 1993.746 −47.337 

2300 1210.480 2446.629 1559.712 2039.911 464.908 2063.258 −46.857 

2400 1215.666 2498.259 1597.749 2161.223 465.372 2132.675 −46.415 

2500 1220.311 2547.980 1634.770 2283.026 465.555 2202.224 −46.012 

2600 1224.486 2595.925 1670.821 2405.269 465.415 2271.623 −45.637 

2700 1228.252 2642.209 1705.946 2527.910 464.959 2341.132 −45.291 

2800 1231.657 2686.940 1740.187 2650.908 464.157 2410.683 −44.971 

2900 1234.747 2730.215 1773.584 2774.230 462.976 2480.206 −44.672 

3000 1237.558 2772.123 1806.174 2897.848 461.473 2549.811 −44.395 

3100 1240.122 2812.745 1837.992 3021.734 459.551 2619.367 −44.135 

3200 1242.467 2852.155 1869.072 3145.865 457.266 2689.090 −43.894 

3300 1244.616 2890.421 1899.445 3270.221 454.598 2758.945 −43.670 

3400 1246.591 2927.606 1929.141 3394.782 451.508 2828.766 −43.458 

3500 1248.409 2963.769 1958.188 3519.534 448.007 2898.663 −43.259 

3600 1250.086 2998.961 1986.611 3644.460 444.125 2968.786 −43.075 

3700 1251.637 3033.234 2014.437 3769.547 439.820 3039.034 −42.903 

3800 1253.073 3066.632 2041.689 3894.783 435.065 3109.338 −42.740 

3900 1254.406 3099.199 2068.389 4020.158 429.907 3179.694 −42.586 

4000 1255.645 3130.973 2094.558 4145.661 424.331 3250.374 −42.445 

4100 1256.798 3161.993 2120.216 4271.284 418.289 3321.103 −42.310 

4200 1257.874 3192.292 2145.382 4397.018 411.820 3391.974 −42.184 

4300 1258.878 3221.902 2170.075 4522.856 404.906 3462.886 −42.065 

4400 1259.818 3250.854 2194.310 4648.792 397.557 3534.081 −41.954 

4500 1260.698 3279.175 2218.105 4774.818 389.796 3605.516 −41.851 

4600 1261.523 3306.893 2241.474 4900.930 381.551 3677.151 −41.754 

4700 1262.298 3334.032 2264.432 5027.121 372.846 3748.818 −41.663 

4800 1263.027 3360.616 2286.993 5153.388 363.737 3820.814 −41.578 

4900 1263.713 3386.665 2309.171 5279.725 354.130 3892.825 −41.497 

5000 1264.359 3412.202 2330.977 5406.129 344.146 3965.274 −41.424 

1271
 
3.628. Dinaphtho[8,1,2-abc:8'

,1',2'-ghi]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 75459-02-8 

Point Group: Cs 

Length: 16.12 Å 

Width: 12.75 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.264 

Cartesian coordinates:

C 0.0098 -2.8619 0.0000 C -4.2218 -3.6036 0.0000 H -0.3638 -3.8989 0.0000

C -0.9091 -1.8148 0.0000 C -2.8482 -3.3726 0.0000 H 4.3282 2.9390 0.0000

C -0.4436 -0.4780 0.0000 C -4.6375 -1.2249 0.0000 H 2.7056 4.8287 0.0000

C 0.9381 -0.2147 0.0000 C -3.2473 -0.9848 0.0000 H 0.3882 5.6463 0.0000

C 1.4265 1.1412 0.0000 C -2.7626 0.3675 0.0000 H -2.0508 5.1913 0.0000

C 2.8037 1.4095 0.0000 C -3.6757 1.4479 0.0000 H -3.9136 3.5962 0.0000

C 3.2436 2.7477 0.0000 C -5.0890 1.1658 0.0000 H -6.1933 -2.7293 0.0000

C 2.3466 3.7931 0.0000 C -5.5461 -0.1067 0.0000 H -4.5960 -4.6327 0.0000

C 0.5006 2.2149 0.0000 C 3.7526 0.3079 0.0000 H -2.1422 -4.2174 0.0000

C 0.9613 3.5436 0.0000 C 5.5562 -1.8465 0.0000 H -5.7825 2.0147 0.0000

C 0.0066 4.6188 0.0000 C 6.0216 -0.5416 0.0000 H -6.6214 -0.3196 0.0000

C -1.3246 4.3702 0.0000 C 5.1298 0.5281 0.0000 H 6.2620 -2.6848 0.0000

C -0.9090 1.9473 0.0000 C 4.1779 -2.1020 0.0000 H 7.0991 -0.3459 0.0000

C -1.8291 3.0221 0.0000 C 3.2689 -1.0222 0.0000 H 5.5017 1.5644 0.0000

C -3.2019 2.7613 0.0000 C 1.8583 -1.2851 0.0000 H 1.9542 -4.7209 0.0000

C -1.3779 0.6186 0.0000 C 1.3871 -2.6148 0.0000 H 4.3947 -4.2716 0.0000

C -2.3430 -2.0728 0.0000 C 2.3392 -3.6946 0.0000

C -5.1133 -2.5434 0.0000 C 3.6699 -3.4493 0.0000

1272
 
Table 3.628: Table of thermodynamic data as a function of temperature for Dinaphtho[8,1,2­

abc:8'

,1',2'-ghi]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.695 493.978 493.978 ∞

100 122.261 368.343 893.355 −52.501 520.896 568.071 −296.724 

200 263.313 494.226 661.892 −33.533 506.576 620.981 −162.180 

250 343.106 561.512 635.041 −18.382 499.903 650.351 −135.881 

298.15 420.173 628.556 628.556 0.000 493.978 679.881 −119.110 

300 423.091 631.164 628.564 0.780 493.758 681.032 −118.576 

350 499.768 702.202 633.999 23.871 488.301 712.689 −106.361 

400 570.869 773.648 646.990 50.663 483.565 745.064 −97.293 

450 635.323 844.676 665.016 80.847 479.452 778.004 −90.306 

500 692.954 914.655 686.492 114.081 475.863 811.400 −84.765 

600 789.466 1049.881 735.886 188.397 469.939 879.092 −76.530 

700 865.398 1177.509 789.954 271.289 465.499 947.663 −70.714 

800 925.805 1297.159 845.959 360.961 462.390 1016.759 −66.386 

900 974.572 1409.118 902.381 456.063 460.441 1086.163 −63.038 

1000 1014.479 1513.933 958.352 555.580 459.498 1155.745 −60.369 

1100 1047.514 1612.220 1013.374 658.731 459.352 1225.396 −58.188 

1200 1075.123 1704.585 1067.166 764.903 459.864 1295.006 −56.369 

1300 1098.390 1791.585 1119.577 873.611 460.840 1364.568 −54.828 

1400 1118.139 1873.727 1170.539 984.464 462.141 1434.045 −53.504 

1500 1135.015 1951.461 1220.032 1097.143 463.693 1503.425 −52.353 

1600 1149.522 2025.188 1268.070 1211.388 465.349 1572.684 −51.342 

1700 1162.065 2095.263 1314.685 1326.982 467.040 1641.810 −50.446 

1800 1172.968 2162.000 1359.919 1443.746 468.680 1710.917 −49.649 

1900 1182.492 2225.680 1403.822 1561.530 470.243 1779.868 −48.931 

2000 1190.852 2286.551 1446.448 1680.206 471.676 1848.773 −48.284 

2100 1198.224 2344.835 1487.851 1799.667 472.885 1917.594 −47.697 

2200 1204.752 2400.730 1528.084 1919.823 473.876 1986.363 −47.161 

2300 1210.556 2454.414 1567.199 2040.594 474.651 2055.096 −46.672 

2400 1215.736 2506.046 1605.249 2161.913 475.123 2123.735 −46.221 

2500 1220.376 2555.771 1642.282 2283.723 475.312 2192.505 −45.809 

2600 1224.547 2603.718 1678.344 2405.973 475.178 2261.124 −45.426 

2700 1228.308 2650.004 1713.479 2528.619 474.728 2329.855 −45.073 

2800 1231.710 2694.737 1747.729 2651.622 473.932 2398.626 −44.746 

2900 1234.796 2738.014 1781.135 2774.950 472.756 2467.369 −44.441 

3000 1237.604 2779.924 1813.733 2898.572 471.258 2536.194 −44.158 

3100 1240.165 2820.547 1845.559 3022.463 469.340 2604.970 −43.893 

3200 1242.508 2859.958 1876.646 3146.598 467.060 2673.913 −43.646 

3300 1244.654 2898.226 1907.026 3270.958 464.395 2742.987 −43.417 

3400 1246.627 2935.412 1936.729 3395.523 461.309 2812.028 −43.201 

3500 1248.443 2971.575 1965.782 3520.278 457.811 2881.144 −42.998 

3600 1250.119 3006.769 1994.211 3645.207 453.933 2950.487 −42.810 

3700 1251.668 3041.042 2022.043 3770.297 449.631 3019.954 −42.633 

3800 1253.103 3074.441 2049.300 3895.537 444.878 3089.476 −42.467 

3900 1254.434 3107.009 2076.005 4020.914 439.724 3159.051 −42.310 

4000 1255.671 3138.784 2102.179 4146.420 434.150 3228.951 −42.165 

4100 1256.823 3169.804 2127.842 4272.046 428.111 3298.899 −42.028 

4200 1257.898 3200.103 2153.012 4397.782 421.644 3368.988 −41.899 

4300 1258.901 3229.714 2177.709 4523.623 414.733 3439.119 −41.776 

4400 1259.840 3258.667 2201.948 4649.561 407.386 3509.533 −41.663 

4500 1260.719 3286.989 2225.747 4775.589 399.627 3580.187 −41.557 

4600 1261.543 3314.707 2249.120 4901.702 391.384 3651.040 −41.458 

4700 1262.317 3341.847 2272.081 5027.896 382.682 3721.926 −41.364 

4800 1263.045 3368.430 2294.646 5154.164 373.574 3793.140 −41.277 

4900 1263.730 3394.481 2316.827 5280.504 363.969 3864.370 −41.194 

5000 1264.376 3420.018 2338.636 5406.909 353.987 3936.037 −41.119 

1273
 
3.629. Dibenzo[hi,kl]naphtho[8,1,2-abc]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128345-77-7 

Point Group: Cs 

Length: 15.31 Å 

Width: 11.69 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.310 

Cartesian coordinates:

C 5.0427 2.1329 0.0000 C 0.0296 1.2456 0.0000 H 6.0562 2.5506 0.0000

C 3.9612 2.9355 0.0000 C -1.2602 0.6892 0.0000 H 4.0672 4.0266 0.0000

C 2.6174 2.3921 0.0000 C -2.3939 1.5288 0.0000 H 1.6306 4.2979 0.0000

C 1.5165 3.2067 0.0000 C -3.7178 0.9805 0.0000 H -0.8055 4.5742 0.0000

C 0.1945 2.6599 0.0000 C -3.8843 -0.4708 0.0000 H -3.2342 4.8639 0.0000

C -0.9290 3.4841 0.0000 C -5.1336 -1.0498 0.0000 H -5.5143 3.8733 0.0000

C -2.2212 2.9368 0.0000 C -5.2828 -2.4552 0.0000 H -5.8178 1.4047 0.0000

C -3.3752 3.7771 0.0000 C -4.1869 -3.2709 0.0000 H 4.4976 -3.1873 0.0000

C -4.6265 3.2321 0.0000 C -2.7215 -1.3060 0.0000 H 6.7670 -2.1624 0.0000

C -4.8014 1.8280 0.0000 C -2.8745 -2.7143 0.0000 H 7.0337 0.3043 0.0000

C 4.9126 0.6904 0.0000 C -1.7368 -3.5423 0.0000 H -6.0264 -0.4054 0.0000

C 4.6216 -2.0935 0.0000 C -1.4230 -0.7461 0.0000 H -6.2928 -2.8785 0.0000

C 5.8765 -1.5249 0.0000 C -0.2961 -1.5804 0.0000 H -4.2969 -4.3612 0.0000

C 6.0285 -0.1324 0.0000 C -0.4613 -2.9940 0.0000 H -1.8649 -4.6319 0.0000

C 3.4634 -1.2874 0.0000 C 0.7123 -3.8254 0.0000 H 0.5757 -4.9129 0.0000

C 3.6119 0.1169 0.0000 C 1.9523 -3.2799 0.0000 H 2.8541 -3.9118 0.0000

C 2.4614 0.9621 0.0000 C 2.1437 -1.8572 0.0000

C 1.1839 0.4015 0.0000 C 1.0272 -1.0228 0.0000

1274
 
Table 3.629: Table of thermodynamic 

Dibenzo[hi,kl]naphtho[8,1,2-abc]coronene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

123.028 

264.327 

344.127 

S ◦

0.0 

369.360 

495.888 

563.401 

− G◦−H◦(298 K) 

T

∞

896.316 

664.054 

637.126 

H◦(T) − H◦(Tr) 

−59.941 

−52.696 

−33.633 

−18.431 

Δf H◦

550.538 

577.262 

563.037 

556.414 

Δf G◦

550.538 

624.335 

677.109 

706.390 

log Kf

∞

−326.112 

−176.839 

−147.589 

298.15 421.188 630.624 630.624 0.000 550.538 735.825 −128.911 

300 

350 

400 

450 

500 

424.106 

500.760 

571.821 

636.222 

693.794 

633.239 

704.432 

776.008 

847.144 

917.216 

630.632 

636.080 

649.098 

667.158 

688.672 

0.782 

23.923 

50.764 

80.994 

114.272 

550.320 

544.913 

540.226 

536.159 

532.614 

736.972 

768.521 

800.781 

833.600 

866.870 

−128.316 

−114.693 

−104.569 

−96.760 

−90.559 

600 

700 

800 

900 

1000 

790.179 

865.992 

926.295 

974.976 

1014.813 

1052.584 

1180.313 

1300.035 

1412.046 

1516.900 

738.141 

792.280 

848.350 

904.829 

960.850 

188.665 

271.623 

361.348 

456.495 

556.049 

526.767 

522.392 

519.338 

517.433 

516.527 

934.299 

1002.595 

1071.406 

1140.519 

1209.807 

−81.336 

−74.813 

−69.954 

−66.193 

−63.193 

1100 

1200 

1300 

1400 

1500 

1047.791 

1075.356 

1098.586 

1118.306 

1135.158 

1615.216 

1707.603 

1794.621 

1876.776 

1954.520 

1015.916 

1069.747 

1122.192 

1173.184 

1222.705 

659.230 

765.427 

874.157 

985.028 

1097.723 

516.412 

516.949 

517.947 

519.266 

520.832 

1279.160 

1348.469 

1417.728 

1486.901 

1555.976 

−60.741 

−58.696 

−56.964 

−55.476 

−54.183 

1600 

1700 

1800 

1900 

2000 

1149.646 

1162.172 

1173.062 

1182.575 

1190.926 

2028.256 

2098.338 

2165.081 

2228.766 

2289.641 

1270.768 

1317.404 

1362.658 

1406.580 

1449.222 

1211.981 

1327.586 

1444.361 

1562.153 

1680.837 

522.502 

524.204 

525.854 

527.427 

528.867 

1624.928 

1693.747 

1762.546 

1831.188 

1899.785 

−53.047 

−52.041 

−51.147 

−50.342 

−49.616 

2100 

2200 

2300 

2400 

2500 

1198.290 

1204.811 

1210.609 

1215.785 

1220.420 

2347.928 

2403.826 

2457.512 

2509.147 

2558.873 

1490.640 

1530.887 

1570.015 

1608.077 

1645.120 

1800.305 

1920.467 

2041.244 

2162.568 

2284.382 

530.083 

531.081 

531.861 

532.338 

532.532 

1968.297 

2036.756 

2105.180 

2173.508 

2241.969 

−48.958 

−48.358 

−47.809 

−47.304 

−46.842 

2600 

2700 

2800 

2900 

3000 

1224.587 

1228.345 

1231.744 

1234.828 

1237.633 

2606.822 

2653.110 

2697.844 

2741.122 

2783.033 

1681.192 

1716.337 

1750.596 

1784.010 

1816.616 

2406.636 

2529.286 

2652.294 

2775.625 

2899.250 

532.402 

531.956 

531.163 

529.990 

528.496 

2310.278 

2378.697 

2447.158 

2515.590 

2584.105 

−46.413 

−46.018 

−45.651 

−45.310 

−44.992 

3100 

3200 

3300 

3400 

3500 

1240.193 

1242.533 

1244.678 

1246.649 

1248.464 

2823.657 

2863.069 

2901.337 

2938.524 

2974.688 

1848.450 

1879.544 

1909.930 

1939.639 

1968.697 

3023.143 

3147.281 

3271.643 

3396.211 

3520.968 

526.581 

524.303 

521.641 

518.557 

515.061 

2652.570 

2721.202 

2789.965 

2858.694 

2927.499 

−44.695 

−44.418 

−44.161 

−43.918 

−43.690 

3600 

3700 

3800 

3900 

4000 

1250.138 

1251.686 

1253.120 

1254.450 

1255.687 

3009.882 

3044.156 

3077.556 

3110.123 

3141.899 

1997.132 

2024.969 

2052.231 

2078.941 

2105.119 

3645.899 

3770.991 

3896.232 

4021.612 

4147.119 

511.185 

506.885 

502.134 

496.981 

491.409 

2996.531 

3065.686 

3134.897 

3204.161 

3273.749 

−43.478 

−43.279 

−43.091 

−42.914 

−42.750 

4100 

4200 

4300 

4400 

4500 

1256.838 

1257.912 

1258.915 

1259.852 

1260.731 

3172.920 

3203.219 

3232.831 

3261.783 

3290.106 

2130.786 

2155.961 

2180.662 

2204.905 

2228.707 

4272.746 

4398.484 

4524.326 

4650.265 

4776.295 

485.372 

478.906 

471.996 

464.651 

456.892 

3343.385 

3413.163 

3482.983 

3553.085 

3623.427 

−42.594 

−42.448 

−42.309 

−42.180 

−42.059 

4600 

4700 

4800 

4900 

5000 

1261.555 

1262.328 

1263.056 

1263.741 

1264.386 

3317.824 

3344.964 

3371.548 

3397.598 

3423.136 

2252.083 

2275.048 

2297.616 

2319.800 

2341.612 

4902.409 

5028.604 

5154.874 

5281.214 

5407.620 

448.651 

439.950 

430.843 

421.239 

411.258 

3693.968 

3764.542 

3835.445 

3906.363 

3977.719 

−41.945 

−41.837 

−41.737 

−41.641 

−41.554 

1275
 
3.630. Benz[4,10]anthra[1,9,8-abcd]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 117726-83-7 

Point Group: Cs 

Length: 15.90 Å 

Width: 11.65 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.364 

Cartesian coordinates:

C -0.7871 -3.6747 0.0000 C -3.2545 -0.2404 0.0000 H -0.1276 -4.5562 0.0000

C -2.1420 -3.8163 0.0000 C 0.7359 2.6628 0.0000 H -2.6014 -4.8113 0.0000

C -2.9905 -2.6710 0.0000 C 3.5200 2.9540 0.0000 H -6.3019 -1.7987 0.0000

C -2.4137 -1.3932 0.0000 C 2.6980 4.0818 0.0000 H -4.8424 -3.8075 0.0000

C -5.2106 -1.6965 0.0000 C 1.3253 3.9400 0.0000 H -1.1074 4.6351 0.0000

C -4.4080 -2.8012 0.0000 C 1.2494 -2.2328 0.0000 H -3.5802 4.3659 0.0000

C -0.9911 -1.2448 0.0000 C 2.1133 -3.3748 0.0000 H -5.5624 2.9128 0.0000

C -0.1747 -2.3853 0.0000 C 3.4634 -3.2369 0.0000 H -6.5639 0.6406 0.0000

C -0.4108 0.0604 0.0000 C 4.0645 -1.9373 0.0000 H 4.6150 3.0678 0.0000

C -1.2579 1.2229 0.0000 C 5.4659 -1.7885 0.0000 H 3.1482 5.0800 0.0000

C -0.7023 2.5058 0.0000 C 6.0269 -0.5298 0.0000 H 0.6701 4.8245 0.0000

C -1.5648 3.6336 0.0000 C 5.2125 0.6084 0.0000 H 1.6445 -4.3709 0.0000

C -2.9249 3.4875 0.0000 C 3.2383 -0.7953 0.0000 H 4.1190 -4.1153 0.0000

C -2.6745 1.0663 0.0000 C 3.8289 0.4951 0.0000 H 6.1009 -2.6816 0.0000

C -3.5092 2.1948 0.0000 C 2.9720 1.6758 0.0000 H 7.1155 -0.4111 0.0000

C -4.9267 2.0200 0.0000 C 1.5631 1.5201 0.0000 H 5.6685 1.6105 0.0000

C -5.4759 0.7738 0.0000 C 0.9758 0.2073 0.0000

C -4.6476 -0.3893 0.0000 C 1.8123 -0.9512 0.0000

1276
 
Table 3.630: Table of thermodynamic data as a function of temperature for Benz[4,10]anthra[1,9,8­

abcd]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.617 492.935 492.935 ∞

100 122.605 371.942 895.014 −52.307 520.048 566.863 −296.093 

200 262.223 497.592 664.497 −33.381 505.686 619.417 −161.772 

250 341.517 564.578 637.769 −18.298 498.946 648.627 −135.520 

298.15 418.279 631.314 631.314 0.000 492.935 678.017 −118.783 

300 421.189 633.910 631.322 0.777 492.712 679.162 −118.250 

350 497.716 704.642 636.733 23.768 487.155 710.690 −106.062 

400 568.784 775.811 649.670 50.456 482.316 742.950 −97.017 

450 633.280 846.595 667.625 80.536 478.100 775.788 −90.049 

500 690.993 916.363 689.021 113.671 474.410 809.093 −84.524 

600 787.707 1051.249 738.248 187.800 468.300 876.633 −76.316 

700 863.833 1178.621 792.154 270.527 463.694 945.080 −70.521 

800 924.407 1298.073 848.010 360.050 460.437 1014.075 −66.211 

900 973.313 1409.875 904.297 455.020 458.356 1083.395 −62.877 

1000 1013.340 1514.564 960.146 554.418 457.293 1152.909 −60.221 

1100 1046.479 1612.748 1015.058 657.459 457.039 1222.502 −58.051 

1200 1074.180 1705.026 1068.749 763.533 457.452 1292.063 −56.241 

1300 1097.528 1791.955 1121.070 872.150 458.338 1361.585 −54.708 

1400 1117.350 1874.035 1171.949 982.921 459.556 1431.028 −53.391 

1500 1134.291 1951.717 1221.367 1095.525 461.032 1500.380 −52.247 

1600 1148.857 2025.399 1269.337 1209.700 462.619 1569.616 −51.242 

1700 1161.453 2095.435 1315.888 1325.230 464.246 1638.723 −50.351 

1800 1172.402 2162.139 1361.064 1441.936 465.827 1707.814 −49.558 

1900 1181.970 2225.790 1404.913 1559.665 467.336 1776.752 −48.845 

2000 1190.369 2286.635 1447.489 1678.291 468.718 1845.648 −48.202 

2100 1197.775 2344.896 1488.846 1797.706 469.881 1914.462 −47.619 

2200 1204.335 2400.771 1529.036 1917.818 470.829 1983.225 −47.087 

2300 1210.167 2454.437 1568.112 2038.548 471.564 2051.956 −46.600 

2400 1215.373 2506.053 1606.124 2159.830 471.997 2120.593 −46.153 

2500 1220.037 2555.764 1643.122 2281.605 472.152 2189.363 −45.743 

2600 1224.229 2603.697 1679.150 2403.822 471.985 2257.984 −45.363 

2700 1228.010 2649.972 1714.255 2526.437 471.504 2326.717 −45.012 

2800 1231.430 2694.695 1748.476 2649.412 470.679 2395.492 −44.688 

2900 1234.533 2737.962 1781.855 2772.712 469.476 2464.239 −44.385 

3000 1237.356 2779.863 1814.427 2896.309 467.952 2533.070 −44.104 

3100 1239.931 2820.479 1846.229 3020.175 466.011 2601.853 −43.840 

3200 1242.286 2859.883 1877.293 3144.288 463.707 2670.803 −43.595 

3300 1244.445 2898.143 1907.651 3268.626 461.021 2739.885 −43.368 

3400 1246.428 2935.324 1937.332 3393.171 457.914 2808.934 −43.153 

3500 1248.255 2971.481 1966.365 3517.907 454.398 2878.060 −42.952 

3600 1249.940 3006.670 1994.776 3642.817 450.501 2947.412 −42.765 

3700 1251.498 3040.938 2022.589 3767.890 446.182 3016.889 −42.590 

3800 1252.940 3074.333 2049.829 3893.113 441.412 3086.422 −42.425 

3900 1254.279 3106.896 2076.518 4018.475 436.242 3156.008 −42.269 

4000 1255.524 3138.667 2102.676 4143.966 430.653 3225.919 −42.125 

4100 1256.683 3169.684 2128.324 4269.577 424.600 3295.879 −41.989 

4200 1257.763 3199.980 2153.480 4395.300 418.119 3365.981 −41.861 

4300 1258.772 3229.588 2178.163 4521.127 411.194 3436.124 −41.740 

4400 1259.716 3258.537 2202.389 4647.052 403.835 3506.551 −41.627 

4500 1260.601 3286.857 2226.175 4773.068 396.064 3577.218 −41.522 

4600 1261.430 3314.573 2249.536 4899.170 387.810 3648.084 −41.424 

4700 1262.208 3341.710 2272.486 5025.353 379.096 3718.983 −41.331 

4800 1262.941 3368.291 2295.039 5151.610 369.978 3790.212 −41.245 

4900 1263.630 3394.339 2317.209 5277.939 360.363 3861.455 −41.163 

5000 1264.279 3419.875 2339.008 5404.335 350.370 3933.137 −41.088 

1277
 
3.631. Pyreno[1,10,9-abc]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 75459-04-0 

Point Group: Cs 

Length: 15.93 Å 

Width: 11.64 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.368 

Cartesian coordinates:

C -1.1388 -3.5432 0.0000 C -4.8490 -0.0841 0.0000 H -0.5207 -4.4544 0.0000

C -2.5050 -3.6239 0.0000 C -3.4496 -0.0028 0.0000 H -3.0053 -4.5990 0.0000

C -3.2963 -2.4467 0.0000 C 0.9672 -2.1984 0.0000 H -6.5673 -1.4187 0.0000

C -2.6603 -1.1954 0.0000 C 1.7727 -3.3646 0.0000 H -5.2033 -3.4930 0.0000

C -5.4724 -1.3695 0.0000 C 3.1397 -3.2815 0.0000 H 1.1403 3.6739 0.0000

C -4.7240 -2.5072 0.0000 C 1.5857 -0.9402 0.0000 H -1.0689 4.7685 0.0000

C -1.2374 -1.1154 0.0000 C 1.4256 1.5440 0.0000 H -3.5462 4.6162 0.0000

C -0.4749 -2.2885 0.0000 C 0.8007 0.2632 0.0000 H -5.5977 3.2572 0.0000

C -0.5974 0.1720 0.0000 C 2.8830 1.6259 0.0000 H -6.7086 1.0379 0.0000

C 0.6481 2.6878 0.0000 C 5.6896 1.7605 0.0000 H 1.2679 -4.3431 0.0000

C -1.3847 1.3541 0.0000 C 4.9356 2.9157 0.0000 H 3.7525 -4.1902 0.0000

C -0.7608 2.6139 0.0000 C 3.5387 2.8506 0.0000 H 6.7843 1.8110 0.0000

C -1.5706 3.7940 0.0000 C 5.0557 0.5033 0.0000 H 5.4276 3.8941 0.0000

C -2.9287 3.7106 0.0000 C 3.6482 0.4323 0.0000 H 2.9429 3.7764 0.0000

C -2.8128 1.2716 0.0000 C 3.0066 -0.8516 0.0000 H 5.7968 -2.8471 0.0000

C -3.5854 2.4403 0.0000 C 3.7816 -2.0195 0.0000 H 6.9165 -0.6303 0.0000

C -5.0029 2.3366 0.0000 C 5.2120 -1.9201 0.0000

C -5.6151 1.1134 0.0000 C 5.8233 -0.7095 0.0000

1278
 
Table 3.631: Table of thermodynamic data as a function of temperature for Pyreno[1,10,9­

abc]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.158 480.645 480.645 ∞

100 120.483 365.376 886.241 −52.086 507.978 555.449 −290.131 

200 261.174 489.844 656.467 −33.325 493.452 608.733 −158.981 

250 340.980 556.654 629.775 −18.280 486.672 638.335 −133.370 

298.15 418.064 623.325 623.325 0.000 480.645 668.108 −117.047 

300 420.984 625.920 623.333 0.776 480.421 669.268 −116.528 

350 497.698 696.635 628.742 23.763 474.859 701.196 −104.646 

400 568.865 767.809 641.677 50.453 470.021 733.856 −95.830 

450 633.410 838.606 659.632 80.538 465.811 767.094 −89.040 

500 691.150 908.389 681.029 113.680 462.129 800.798 −83.657 

600 787.892 1043.307 730.262 187.827 456.035 869.134 −75.663 

700 864.043 1170.709 784.177 270.573 451.449 938.374 −70.021 

800 924.641 1290.191 840.043 360.118 448.215 1008.158 −65.825 

900 973.567 1402.022 896.341 455.113 446.158 1078.265 −62.580 

1000 1013.607 1506.738 952.201 554.536 445.121 1148.563 −59.994 

1100 1046.752 1604.948 1007.125 657.605 444.894 1218.938 −57.881 

1200 1074.454 1697.250 1060.828 763.706 445.334 1289.278 −56.120 

1300 1097.798 1784.200 1113.161 872.351 446.248 1359.576 −54.627 

1400 1117.613 1866.300 1164.052 983.148 447.493 1429.794 −53.345 

1500 1134.544 1944.000 1213.482 1095.778 448.994 1499.918 −52.231 

1600 1149.099 2017.698 1261.462 1209.978 450.606 1569.925 −51.252 

1700 1161.683 2087.748 1308.024 1325.532 452.256 1639.801 −50.384 

1800 1172.621 2154.465 1353.210 1442.259 453.860 1709.660 −49.612 

1900 1182.176 2218.127 1397.069 1560.010 455.390 1779.365 −48.917 

2000 1190.564 2278.983 1439.655 1678.656 456.792 1849.027 −48.291 

2100 1197.959 2337.253 1481.020 1798.090 457.974 1918.606 −47.722 

2200 1204.508 2393.136 1521.219 1918.219 458.940 1988.133 −47.203 

2300 1210.331 2446.810 1560.303 2038.967 459.692 2057.626 −46.729 

2400 1215.528 2498.433 1598.323 2160.265 460.141 2127.025 −46.293 

2500 1220.183 2548.149 1635.328 2282.054 460.311 2196.558 −45.894 

2600 1224.367 2596.089 1671.364 2404.286 460.158 2265.939 −45.522 

2700 1228.140 2642.369 1706.475 2526.914 459.691 2335.433 −45.181 

2800 1231.553 2687.096 1740.703 2649.902 458.878 2404.968 −44.864 

2900 1234.650 2730.368 1774.087 2773.214 457.687 2474.475 −44.569 

3000 1237.467 2772.272 1806.665 2896.822 456.175 2544.065 −44.295 

3100 1240.036 2812.891 1838.472 3020.699 454.244 2613.607 −44.038 

3200 1242.386 2852.299 1869.542 3144.822 451.951 2683.316 −43.800 

3300 1244.539 2890.562 1899.905 3269.170 449.275 2753.156 −43.578 

3400 1246.518 2927.745 1929.591 3393.724 446.177 2822.963 −43.369 

3500 1248.340 2963.905 1958.629 3518.468 442.669 2892.846 −43.172 

3600 1250.021 2999.096 1987.044 3643.388 438.780 2962.956 −42.990 

3700 1251.575 3033.367 2014.862 3768.468 434.469 3033.191 −42.820 

3800 1253.015 3066.764 2042.106 3893.699 429.707 3103.481 −42.659 

3900 1254.350 3099.329 2068.798 4019.068 424.545 3173.824 −42.508 

4000 1255.592 3131.102 2094.960 4144.566 418.962 3244.491 −42.368 

4100 1256.748 3162.120 2120.612 4270.183 412.916 3315.207 −42.235 

4200 1257.826 3192.418 2145.772 4395.913 406.441 3386.065 −42.111 

4300 1258.832 3222.027 2170.458 4521.746 399.523 3456.965 −41.993 

4400 1259.774 3250.978 2194.688 4647.677 392.170 3528.147 −41.884 

4500 1260.656 3279.298 2218.476 4773.699 384.404 3599.570 −41.782 

4600 1261.483 3307.015 2241.840 4899.806 376.155 3671.193 −41.687 

4700 1262.259 3334.154 2264.793 5025.994 367.446 3742.847 −41.596 

4800 1262.989 3360.736 2287.349 5152.257 358.333 3814.832 −41.513 

4900 1263.677 3386.785 2309.522 5278.590 348.723 3886.830 −41.433 

5000 1264.325 3412.322 2331.323 5404.991 338.735 3959.268 −41.361 

1279
 
3.632. Dinaphtho[8,1,2-abc:2'

,1',8'-klm]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 53086-28-5 

Point Group: C2v 

Length: 15.94 Å 

Width: 11.65 Å 

Breadth: 3.891 Å 

L/B Ratio: 1.369 

Cartesian coordinates:

C 0.6661 -3.1345 0.0000 C -5.0154 -3.0422 0.0000 H 1.2194 -4.0866 0.0000

C -0.7137 -3.1241 0.0000 C -3.6238 -3.0780 0.0000 H -1.2814 -4.0676 0.0000

C -1.4260 -1.9137 0.0000 C -2.8256 0.5762 0.0000 H 3.3947 3.9148 0.0000

C -0.7135 -0.7013 0.0000 C -3.5142 1.8113 0.0000 H 1.2786 5.1549 0.0000

C 0.7028 -0.7120 0.0000 C -4.9552 1.8056 0.0000 H -1.2001 5.1737 0.0000

C 1.3967 -1.9351 0.0000 C -5.6484 0.6444 0.0000 H -3.3348 3.9659 0.0000

C 1.4255 0.5346 0.0000 C -4.9714 -0.6274 0.0000 H -6.7846 -1.8082 0.0000

C 2.8419 2.9672 0.0000 C -3.5603 -0.6570 0.0000 H -5.5798 -3.9806 0.0000

C 0.7311 1.7597 0.0000 C 2.8509 -1.9408 0.0000 H -3.0903 -4.0411 0.0000

C 1.4458 2.9800 0.0000 C 3.5766 -3.1327 0.0000 H -5.4730 2.7717 0.0000

C 0.7083 4.2187 0.0000 C 4.9685 -3.1181 0.0000 H -6.7446 0.6421 0.0000

C -0.6440 4.2290 0.0000 C 5.6605 -1.9170 0.0000 H 3.0285 -4.0876 0.0000

C -0.7042 1.7706 0.0000 C 2.8341 0.5332 0.0000 H 5.5186 -4.0650 0.0000

C -1.4003 3.0016 0.0000 C 3.5499 -0.7110 0.0000 H 6.7563 -1.9111 0.0000

C -2.7965 3.0100 0.0000 C 4.9613 -0.7029 0.0000 H 6.7536 0.5395 0.0000

C -1.4172 0.5562 0.0000 C 5.6576 0.5584 0.0000 H 5.5146 2.6882 0.0000

C -2.8801 -1.8973 0.0000 C 4.9821 1.7301 0.0000

C -5.6889 -1.8307 0.0000 C 3.5414 1.7577 0.0000

1280
 
Table 3.632: Table of thermodynamic data as a function of temperature for Dinaphtho[8,1,2­

abc:2'

,1',8'-klm]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.235 493.638 493.638 ∞

100 120.456 357.475 879.649 −52.217 520.840 569.102 −297.262 

200 261.908 482.220 649.276 −33.411 506.359 623.164 −162.750 

250 341.871 549.211 622.515 −18.326 499.620 653.143 −136.464 

298.15 419.071 616.049 616.049 0.000 493.638 683.270 −119.704 

300 421.994 618.651 616.057 0.778 493.416 684.444 −119.170 

350 498.786 689.528 621.480 23.817 487.907 716.731 −106.964 

400 569.985 760.850 634.443 50.563 483.125 749.743 −97.904 

450 634.524 831.778 652.436 80.704 478.970 783.325 −90.924 

500 692.231 901.678 673.876 113.901 475.343 817.368 −85.388 

600 788.870 1036.783 723.199 188.151 469.353 886.365 −77.163 

700 864.904 1164.328 777.202 270.988 464.858 956.250 −71.355 

800 925.394 1283.917 833.149 360.615 461.705 1026.667 −67.033 

900 974.226 1395.831 889.520 455.680 459.718 1097.397 −63.690 

1000 1014.186 1500.613 945.448 555.165 458.743 1168.310 −61.025 

1100 1047.263 1598.874 1000.431 658.288 458.570 1239.295 −58.848 

1200 1074.907 1691.219 1054.188 764.437 459.059 1310.240 −57.032 

1300 1098.202 1778.203 1106.568 873.125 460.015 1381.139 −55.494 

1400 1117.975 1860.332 1157.503 983.960 461.298 1451.955 −54.172 

1500 1134.870 1938.055 1206.972 1096.624 462.834 1522.675 −53.023 

1600 1149.393 2011.773 1254.988 1210.855 464.477 1593.275 −52.014 

1700 1161.950 2081.840 1301.583 1326.437 466.155 1663.743 −51.120 

1800 1172.864 2148.572 1346.799 1443.191 467.784 1734.193 −50.324 

1900 1182.399 2212.246 1390.686 1560.964 469.338 1804.486 −49.608 

2000 1190.768 2273.113 1433.297 1679.631 470.761 1874.736 −48.962 

2100 1198.147 2331.393 1474.686 1799.085 471.963 1944.901 −48.376 

2200 1204.681 2387.285 1514.906 1919.233 472.947 2015.013 −47.842 

2300 1210.491 2440.965 1554.010 2039.997 473.715 2085.092 −47.353 

2400 1215.676 2492.595 1592.049 2161.310 474.180 2155.075 −46.903 

2500 1220.321 2542.317 1629.072 2283.114 474.364 2225.191 −46.492 

2600 1224.496 2590.262 1665.124 2405.359 474.225 2295.156 −46.109 

2700 1228.260 2636.547 1700.250 2528.000 473.770 2365.232 −45.757 

2800 1231.666 2681.278 1734.493 2650.999 472.969 2435.349 −45.431 

2900 1234.755 2724.554 1767.891 2774.322 471.788 2505.438 −45.127 

3000 1237.566 2766.462 1800.482 2897.941 470.286 2575.609 −44.844 

3100 1240.129 2807.084 1832.301 3021.827 468.365 2645.731 −44.579 

3200 1242.474 2846.494 1863.382 3145.959 466.081 2716.021 −44.334 

3300 1244.623 2884.760 1893.755 3270.315 463.413 2786.441 −44.105 

3400 1246.597 2921.946 1923.452 3394.878 460.324 2856.829 −43.889 

3500 1248.415 2958.108 1952.499 3519.630 456.823 2927.292 −43.687 

3600 1250.092 2993.301 1980.924 3644.556 452.942 2997.981 −43.499 

3700 1251.642 3027.573 2008.751 3769.644 448.638 3068.795 −43.323 

3800 1253.078 3060.972 2036.003 3894.881 443.883 3139.664 −43.157 

3900 1254.411 3093.539 2062.704 4020.256 438.726 3210.586 −43.000 

4000 1255.650 3125.313 2088.873 4145.760 433.150 3281.833 −42.855 

4100 1256.803 3156.333 2114.532 4271.383 427.109 3353.128 −42.718 

4200 1257.878 3186.632 2139.699 4397.118 420.640 3424.564 −42.590 

4300 1258.882 3216.242 2164.392 4522.956 413.726 3496.043 −42.468 

4400 1259.822 3245.194 2188.628 4648.892 406.378 3567.804 −42.354 

4500 1260.702 3273.516 2212.423 4774.919 398.617 3639.805 −42.249 

4600 1261.527 3301.234 2235.792 4901.031 390.372 3712.005 −42.150 

4700 1262.302 3328.373 2258.751 5027.222 381.668 3784.238 −42.056 

4800 1263.030 3354.956 2281.313 5153.489 372.559 3856.800 −41.970 

4900 1263.716 3381.006 2303.491 5279.827 362.953 3929.377 −41.887 

5000 1264.362 3406.543 2325.297 5406.231 352.969 4002.392 −41.812 

1281
 
3.633. Pyreno[10,1,2-abc]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 75449-90-0 

Point Group: Cs 

Length: 16.55 Å 

Width: 11.67 Å 

Breadth: 3.887 Å 

L/B Ratio: 1.417 

Cartesian coordinates:

C -0.4610 -3.2595 0.0000 C -4.7695 1.1369 0.0000 H -0.3129 -4.3466 0.0000

C -1.7506 -2.7363 0.0000 C -3.4676 0.6116 0.0000 H -5.0411 -3.7318 0.0000

C -1.9409 -1.3298 0.0000 C 1.4324 1.2891 0.0000 H -2.7477 -4.6755 0.0000

C -4.1626 -3.0763 0.0000 C 2.5367 2.1088 0.0000 H -6.8872 0.6701 0.0000

C -2.9098 -3.5914 0.0000 C 1.6058 -0.1357 0.0000 H -6.5439 -1.7874 0.0000

C -4.3796 -1.6551 0.0000 C 0.4730 -1.0049 0.0000 H 0.7306 3.8906 0.0000

C -3.2732 -0.7959 0.0000 C 0.6574 -2.4105 0.0000 H -1.5768 4.8257 0.0000

C -5.8740 0.2522 0.0000 C 1.9827 -2.9404 0.0000 H -4.0161 4.4836 0.0000

C -5.6839 -1.1078 0.0000 C 3.8538 1.5740 0.0000 H -5.9708 2.9533 0.0000

C -0.8328 -0.4685 0.0000 C 6.4390 0.4749 0.0000 H 2.4006 3.2025 0.0000

C -1.0192 0.9629 0.0000 C 6.2559 1.8665 0.0000 H 2.1132 -4.0297 0.0000

C 0.0789 1.8303 0.0000 C 4.9920 2.4120 0.0000 H 7.4542 0.0624 0.0000

C -0.1455 3.2234 0.0000 C 2.8936 -0.6826 0.0000 H 7.1350 2.5197 0.0000

C -1.4200 3.7410 0.0000 C 3.0727 -2.1084 0.0000 H 4.8545 3.4991 0.0000

C -2.3369 1.4911 0.0000 C 4.4247 -2.6309 0.0000 H 4.5466 -3.7204 0.0000

C -2.5397 2.8832 0.0000 C 5.4960 -1.8136 0.0000 H 6.5153 -2.2169 0.0000

C -3.8785 3.3962 0.0000 C 5.3443 -0.3737 0.0000

C -4.9481 2.5590 0.0000 C 4.0318 0.1737 0.0000

1282
 
Table 3.633: Table of thermodynamic data as a function of temperature for Pyreno[10,1,2­

abc]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.612 505.757 505.757 ∞

100 121.317 367.856 892.577 −52.472 532.705 579.928 −302.917 

200 263.227 493.273 661.104 −33.566 518.323 632.918 −165.298 

250 343.480 560.593 634.221 −18.407 511.658 662.336 −138.385 

298.15 420.804 627.727 627.727 0.000 505.757 691.908 −121.217 

300 423.729 630.339 627.735 0.781 505.538 693.060 −120.670 

350 500.522 701.486 633.179 23.907 500.117 724.756 −108.162 

400 571.651 773.035 646.190 50.738 495.420 757.164 −98.873 

450 636.087 844.154 664.242 80.961 491.346 790.132 −91.714 

500 693.682 914.212 685.747 114.233 487.794 823.552 −86.034 

600 790.109 1049.563 735.202 188.617 481.938 891.282 −77.591 

700 865.969 1177.285 789.329 271.570 477.559 959.880 −71.626 

800 926.320 1297.008 845.389 361.295 474.504 1028.994 −67.185 

900 975.041 1409.024 901.861 456.447 472.604 1098.410 −63.749 

1000 1014.911 1513.887 957.877 556.009 471.707 1168.000 −61.009 

1100 1047.913 1612.214 1012.940 659.201 471.602 1237.653 −58.770 

1200 1075.492 1704.612 1066.769 765.411 472.153 1307.262 −56.902 

1300 1098.731 1791.640 1119.214 874.155 473.164 1376.820 −55.320 

1400 1118.455 1873.806 1170.206 985.041 474.498 1446.290 −53.961 

1500 1135.307 1951.561 1219.728 1097.750 476.080 1515.661 −52.779 

1600 1149.793 2025.306 1267.792 1212.023 477.764 1584.909 −51.741 

1700 1162.316 2095.397 1314.430 1327.644 479.481 1654.023 −50.821 

1800 1173.200 2162.148 1359.686 1444.432 481.145 1723.116 −50.002 

1900 1182.708 2225.840 1403.610 1562.238 482.731 1792.051 −49.266 

2000 1191.053 2286.722 1446.255 1680.935 484.184 1860.940 −48.602 

2100 1198.411 2345.016 1487.675 1800.415 485.413 1929.743 −47.999 

2200 1204.926 2400.919 1527.924 1920.589 486.422 1998.493 −47.449 

2300 1210.719 2454.611 1567.055 2041.377 487.214 2067.207 −46.947 

2400 1215.888 2506.250 1605.120 2162.712 487.701 2135.826 −46.484 

2500 1220.519 2555.980 1642.166 2284.536 487.906 2204.575 −46.061 

2600 1224.681 2603.932 1678.240 2406.800 487.785 2273.174 −45.668 

2700 1228.434 2650.224 1713.387 2529.459 487.348 2341.882 −45.305 

2800 1231.828 2694.961 1747.649 2652.475 486.564 2410.631 −44.970 

2900 1234.908 2738.242 1781.065 2775.814 485.399 2479.351 −44.657 

3000 1237.710 2780.156 1813.673 2899.447 483.913 2548.154 −44.366 

3100 1240.265 2820.782 1845.509 3023.348 482.005 2616.906 −44.094 

3200 1242.602 2860.196 1876.605 3147.493 479.734 2685.826 −43.841 

3300 1244.744 2898.467 1906.993 3271.862 477.079 2754.876 −43.605 

3400 1246.712 2935.656 1936.704 3396.436 474.001 2823.892 −43.383 

3500 1248.524 2971.821 1965.764 3521.199 470.512 2892.984 −43.175 

3600 1250.195 3007.017 1994.201 3646.136 466.641 2962.302 −42.981 

3700 1251.741 3041.292 2022.040 3771.234 462.347 3031.744 −42.800 

3800 1253.172 3074.693 2049.304 3896.480 457.602 3101.242 −42.629 

3900 1254.500 3107.262 2076.015 4021.865 452.454 3170.791 −42.467 

4000 1255.735 3139.039 2102.195 4147.377 446.886 3240.665 −42.318 

4100 1256.884 3170.061 2127.864 4273.009 440.854 3310.588 −42.177 

4200 1257.956 3200.362 2153.040 4398.751 434.393 3380.651 −42.044 

4300 1258.957 3229.974 2177.742 4524.598 427.487 3450.757 −41.918 

4400 1259.893 3258.928 2201.987 4650.541 420.146 3521.144 −41.800 

4500 1260.770 3287.251 2225.790 4776.574 412.391 3591.772 −41.691 

4600 1261.592 3314.970 2249.168 4902.693 404.154 3662.599 −41.589 

4700 1262.364 3342.111 2272.134 5028.891 395.456 3733.458 −41.492 

4800 1263.090 3368.696 2294.703 5155.164 386.353 3804.646 −41.402 

4900 1263.774 3394.747 2316.888 5281.507 376.753 3875.849 −41.316 

5000 1264.418 3420.285 2338.701 5407.917 366.775 3947.490 −41.238 

1283
 
3.634. Benz[d]ovalene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 75449-89-7 

Point Group: C2v 

Length: 16.53 Å 

Width: 11.66 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.418 

Cartesian coordinates:

C 0.7849 3.5298 0.0000 C -2.9044 1.4349 0.0000 H 0.7863 4.6268 0.0000

C 1.9894 2.8348 0.0000 C -1.7048 0.7247 0.0000 H 5.3880 3.3571 0.0000

C 1.9823 1.4148 0.0000 C -0.4566 1.4280 0.0000 H 3.2510 4.6138 0.0000

C 4.4261 2.8315 0.0000 C -0.4399 2.8418 0.0000 H 0.7504 -4.6328 0.0000

C 3.2589 3.5176 0.0000 C -1.6877 3.5426 0.0000 H 3.2151 -4.6388 0.0000

C 0.7641 0.7171 0.0000 C -2.8661 2.8646 0.0000 H 5.3618 -3.3988 0.0000

C 0.7585 -0.7229 0.0000 C -1.7104 -0.7114 0.0000 H 6.5921 -1.2657 0.0000

C 0.7575 -3.5358 0.0000 C -2.9155 -1.4123 0.0000 H 6.6017 1.2144 0.0000

C 1.9713 -1.4301 0.0000 C -2.8882 -2.8422 0.0000 H -1.6714 4.6385 0.0000

C 1.9673 -2.8501 0.0000 C -1.7152 -3.5294 0.0000 H -3.8271 3.4017 0.0000

C 3.2315 -3.5428 0.0000 C -0.4619 -2.8383 0.0000 H -3.8534 -3.3719 0.0000

C 4.4040 -2.8658 0.0000 C -0.4677 -1.4244 0.0000 H -1.7073 -4.6254 0.0000

C 4.4438 1.3922 0.0000 C -4.1610 -0.6882 0.0000 H -5.3732 2.5125 0.0000

C 3.2232 0.6966 0.0000 C -4.1556 0.7205 0.0000 H -7.5323 1.2723 0.0000

C 3.2177 -0.7216 0.0000 C -5.3904 1.4118 0.0000 H -7.5419 -1.2138 0.0000

C 4.4328 -1.4267 0.0000 C -6.5818 0.7288 0.0000 H -5.3925 -2.4707 0.0000

C 5.6465 -0.7112 0.0000 C -6.5873 -0.6777 0.0000

C 5.6519 0.6673 0.0000 C -5.4012 -1.3699 0.0000

1284
 
Table 3.634: Table of thermodynamic data as a function of temperature for Benz[d]ovalene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.222 495.988 495.988 ∞

100 120.510 357.069 879.085 −52.202 523.207 571.509 −298.519 

200 261.847 481.791 648.787 −33.399 508.721 625.612 −163.390 

250 341.754 548.764 622.037 −18.318 501.978 655.613 −136.980 

298.15 418.858 615.574 615.574 0.000 495.988 685.763 −120.140 

300 421.777 618.174 615.582 0.778 495.766 686.937 −119.604 

350 498.465 689.010 621.001 23.803 490.243 719.249 −107.340 

400 569.580 760.283 633.957 50.531 485.443 752.288 −98.237 

450 634.064 831.160 651.938 80.650 481.266 785.900 −91.223 

500 691.741 901.009 673.363 113.823 477.615 819.975 −85.660 

600 788.370 1036.024 722.652 188.023 471.575 889.043 −77.396 

700 864.428 1163.493 776.619 270.812 467.032 959.008 −71.561 

800 924.953 1283.021 832.531 360.392 463.833 1029.512 −67.219 

900 973.823 1394.886 888.869 455.415 461.804 1100.334 −63.860 

1000 1013.819 1499.626 944.764 554.862 460.790 1171.344 −61.183 

1100 1046.930 1597.855 999.718 657.950 460.582 1242.429 −58.997 

1200 1074.604 1690.171 1053.449 764.067 461.039 1313.477 −57.173 

1300 1097.926 1777.132 1105.804 872.726 461.966 1384.482 −55.628 

1400 1117.723 1859.241 1156.716 983.535 463.223 1455.407 −54.301 

1500 1134.640 1936.948 1206.165 1096.175 464.735 1526.237 −53.147 

1600 1149.183 2010.652 1254.162 1210.384 466.356 1596.948 −52.134 

1700 1161.757 2080.707 1300.739 1325.946 468.014 1667.529 −51.236 

1800 1172.686 2147.428 1345.939 1442.681 469.625 1738.092 −50.437 

1900 1182.235 2211.093 1389.811 1560.437 471.162 1808.501 −49.718 

2000 1190.617 2271.952 1432.407 1679.089 472.569 1878.866 −49.070 

2100 1198.007 2330.225 1473.783 1798.528 473.756 1949.147 −48.481 

2200 1204.552 2386.110 1513.991 1918.662 474.726 2019.377 −47.945 

2300 1210.370 2439.785 1553.084 2039.414 475.482 2089.573 −47.455 

2400 1215.564 2491.410 1591.112 2160.715 475.936 2159.675 −47.003 

2500 1220.216 2541.128 1628.124 2282.508 476.109 2229.909 −46.590 

2600 1224.398 2589.068 1664.167 2404.743 475.959 2299.993 −46.206 

2700 1228.168 2635.350 1699.285 2527.374 475.495 2370.188 −45.853 

2800 1231.579 2680.078 1733.519 2650.365 474.685 2440.425 −45.526 

2900 1234.674 2723.350 1766.909 2773.680 473.496 2510.635 −45.220 

3000 1237.489 2765.256 1799.493 2897.290 471.986 2580.926 −44.937 

3100 1240.057 2805.876 1831.305 3021.169 470.058 2651.169 −44.671 

3200 1242.406 2845.283 1862.379 3145.294 467.766 2721.580 −44.424 

3300 1244.558 2883.548 1892.746 3269.644 465.092 2792.121 −44.195 

3400 1246.536 2920.731 1922.437 3394.200 461.996 2862.630 −43.978 

3500 1248.357 2956.892 1951.479 3518.946 458.490 2933.215 −43.775 

3600 1250.037 2992.083 1979.898 3643.867 454.603 3004.026 −43.586 

3700 1251.590 3026.354 2007.719 3768.949 450.293 3074.962 −43.410 

3800 1253.029 3059.751 2034.967 3894.181 445.533 3145.953 −43.243 

3900 1254.364 3092.317 2061.663 4019.551 440.372 3216.997 −43.086 

4000 1255.604 3124.090 2087.828 4145.050 434.791 3288.366 −42.941 

4100 1256.760 3155.109 2113.482 4270.669 428.746 3359.783 −42.803 

4200 1257.837 3185.407 2138.645 4396.400 422.272 3431.342 −42.674 

4300 1258.843 3215.016 2163.334 4522.234 415.355 3502.943 −42.551 

4400 1259.784 3243.967 2187.566 4648.166 408.002 3574.826 −42.438 

4500 1260.665 3272.288 2211.357 4774.189 400.237 3646.951 −42.332 

4600 1261.492 3300.005 2234.723 4900.297 391.990 3719.274 −42.233 

4700 1262.268 3327.144 2257.679 5026.486 383.282 3791.630 −42.138 

4800 1262.998 3353.726 2280.237 5152.750 374.170 3864.315 −42.051 

4900 1263.685 3379.776 2302.412 5279.084 364.560 3937.014 −41.968 

5000 1264.333 3405.312 2324.215 5405.485 354.574 4010.153 −41.893 

1285
 
3.635. Dinaphtho[8,1,2-abc:2'

,1',8'-hij]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128345-74-4 

Point Group: C2v 

Length: 16.56 Å 

Width: 11.68 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.418 

Cartesian coordinates:

C 1.2435 -3.1682 0.0000 C -6.1261 0.9986 0.0000 H 1.2380 -4.2653 0.0000

C 0.0077 -2.4756 0.0000 C -6.1128 -0.3948 0.0000 H -1.2117 -4.2729 0.0000

C 0.0033 -1.0611 0.0000 C -3.6840 -0.3597 0.0000 H 3.3737 3.7508 0.0000

C -1.2238 -3.1758 0.0000 C -4.9010 -1.0828 0.0000 H 1.2142 4.9941 0.0000

C 1.2342 -0.3505 0.0000 C -4.8604 -2.5278 0.0000 H -1.2451 4.9865 0.0000

C 1.2364 1.0882 0.0000 C -3.6888 -3.1963 0.0000 H -3.3969 3.7298 0.0000

C 2.4410 1.7949 0.0000 C -2.4240 -2.4945 0.0000 H -4.9494 2.8150 0.0000

C 2.4111 3.2162 0.0000 C -2.4366 -1.0665 0.0000 H -7.0831 1.5310 0.0000

C 1.2276 3.8982 0.0000 C 3.6970 1.0753 0.0000 H -7.0567 -0.9516 0.0000

C -0.0055 1.7921 0.0000 C 6.1151 -0.3570 0.0000 H -5.8164 -3.0641 0.0000

C -0.0099 3.1982 0.0000 C 6.1198 1.0364 0.0000 H -3.6638 -4.2922 0.0000

C -1.2517 3.8905 0.0000 C 4.9300 1.7447 0.0000 H 7.0625 -0.9078 0.0000

C -2.4309 3.2012 0.0000 C 4.9076 -1.0525 0.0000 H 7.0736 1.5746 0.0000

C -1.2431 1.0806 0.0000 C 3.6862 -0.3368 0.0000 H 4.9318 2.8456 0.0000

C -2.4521 1.7797 0.0000 C 2.4432 -1.0514 0.0000 H 3.6902 -4.2694 0.0000

C -1.2320 -0.3582 0.0000 C 2.4394 -2.4794 0.0000 H 5.8352 -3.0281 0.0000

C -3.7036 1.0524 0.0000 C 3.7085 -3.1734 0.0000

C -4.9406 1.7142 0.0000 C 4.8759 -2.4977 0.0000

1286
 
Table 3.635: Table of thermodynamic data as a function of temperature for Dinaphtho[8,1,2­

abc:2'

,1',8'-hij]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.227 504.188 504.188 ∞

100 120.476 356.950 879.205 −52.226 531.382 579.696 −302.796 

200 261.969 481.729 648.800 −33.414 516.905 633.809 −165.531 

250 341.907 548.733 622.038 −18.326 510.169 663.812 −138.693 

298.15 419.041 615.572 615.572 0.000 504.188 693.962 −121.577 

300 421.961 618.173 615.580 0.778 503.966 695.137 −121.032 

350 498.668 689.039 621.002 23.813 498.453 727.448 −108.563 

400 569.790 760.340 633.963 50.551 493.663 760.485 −99.307 

450 634.272 831.242 651.951 80.681 489.497 794.094 −92.174 

500 691.940 901.113 673.384 113.864 485.856 828.164 −86.516 

600 788.545 1036.162 722.690 188.083 479.835 897.220 −78.108 

700 864.578 1163.656 776.673 270.888 475.308 967.170 −72.170 

800 925.080 1283.202 832.599 360.482 472.122 1037.656 −67.751 

900 973.932 1395.081 888.951 455.517 470.105 1108.460 −64.332 

1000 1013.913 1499.832 944.858 554.974 469.101 1179.450 −61.607 

1100 1047.011 1598.069 999.823 658.071 468.902 1250.513 −59.381 

1200 1074.676 1690.392 1053.562 764.195 469.367 1321.540 −57.524 

1300 1097.989 1777.358 1105.927 872.861 470.301 1392.523 −55.951 

1400 1117.779 1859.472 1156.846 983.676 471.564 1463.425 −54.600 

1500 1134.690 1937.182 1206.302 1096.321 473.081 1534.231 −53.426 

1600 1149.228 2010.889 1254.305 1210.535 474.707 1604.919 −52.394 

1700 1161.798 2080.947 1300.887 1326.101 476.369 1675.476 −51.480 

1800 1172.724 2147.670 1346.092 1442.840 477.983 1746.015 −50.667 

1900 1182.269 2211.337 1389.969 1560.600 479.524 1816.399 −49.935 

2000 1190.648 2272.197 1432.570 1679.255 480.934 1886.740 −49.276 

2100 1198.036 2330.472 1473.949 1798.697 482.124 1956.997 −48.677 

2200 1204.578 2386.358 1514.161 1918.834 483.097 2027.202 −48.131 

2300 1210.395 2440.035 1553.257 2039.588 483.856 2097.373 −47.632 

2400 1215.587 2491.660 1591.289 2160.892 484.312 2167.450 −47.172 

2500 1220.237 2541.379 1628.304 2282.687 484.487 2237.659 −46.752 

2600 1224.417 2589.321 1664.350 2404.924 484.339 2307.718 −46.362 

2700 1228.187 2635.602 1699.470 2527.557 483.877 2377.888 −46.002 

2800 1231.597 2680.331 1733.707 2650.549 483.069 2448.100 −45.669 

2900 1234.690 2723.604 1767.099 2773.866 481.881 2518.283 −45.358 

3000 1237.504 2765.511 1799.685 2897.478 480.373 2588.550 −45.070 

3100 1240.071 2806.131 1831.499 3021.358 478.446 2658.767 −44.799 

3200 1242.419 2845.539 1862.575 3145.485 476.156 2729.152 −44.548 

3300 1244.571 2883.804 1892.944 3269.836 473.483 2799.668 −44.314 

3400 1246.548 2920.987 1922.637 3394.393 470.389 2870.151 −44.094 

3500 1248.368 2957.148 1951.680 3519.140 466.884 2940.710 −43.887 

3600 1250.048 2992.340 1980.100 3644.062 462.998 3011.496 −43.695 

3700 1251.600 3026.611 2007.923 3769.145 458.689 3082.406 −43.515 

3800 1253.038 3060.009 2035.172 3894.378 453.930 3153.371 −43.345 

3900 1254.373 3092.574 2061.869 4019.750 448.769 3224.390 −43.185 

4000 1255.613 3124.348 2088.036 4145.250 443.189 3295.732 −43.037 

4100 1256.768 3155.367 2113.691 4270.869 437.145 3367.124 −42.897 

4200 1257.845 3185.665 2138.855 4396.601 430.672 3438.658 −42.765 

4300 1258.851 3215.275 2163.545 4522.436 423.756 3510.233 −42.640 

4400 1259.791 3244.226 2187.779 4648.369 416.404 3582.090 −42.524 

4500 1260.672 3272.547 2211.571 4774.392 408.640 3654.188 −42.416 

4600 1261.499 3300.264 2234.938 4900.501 400.393 3726.486 −42.315 

4700 1262.275 3327.403 2257.894 5026.690 391.686 3798.816 −42.218 

4800 1263.004 3353.986 2280.454 5152.955 382.574 3871.475 −42.129 

4900 1263.691 3380.035 2302.629 5279.290 372.965 3944.149 −42.044 

5000 1264.338 3405.572 2324.433 5405.691 362.979 4017.261 −41.967 

1287
 
3.636. Dinaphtho[8,1,2-abc:8'

,1',2'-jkl]coronene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 190-47-6 

Point Group: C2h 

Length: 16.55 Å 

Width: 11.67 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.418 

Cartesian coordinates:

C 1.8330 -3.2550 0.0000 C -5.8863 1.8076 0.0000 H 2.6798 -3.9590 0.0000

C 0.5459 -3.7035 0.0000 C -6.1432 0.4389 0.0000 H 0.3277 -4.7776 0.0000

C -0.5454 -2.7846 0.0000 C -3.7534 0.0019 0.0000 H -2.0830 -4.3146 0.0000

C -0.2725 -1.4002 0.0000 C -5.0873 -0.4717 0.0000 H 2.0829 4.3146 0.0000

C -1.8825 -3.2360 0.0000 C -5.3275 -1.8962 0.0000 H -0.3278 4.7776 0.0000

C 1.0819 -0.9429 0.0000 C -4.3067 -2.7790 0.0000 H -2.6798 3.9590 0.0000

C 2.1304 -1.8615 0.0000 C -2.9317 -2.3340 0.0000 H -4.3796 3.3619 0.0000

C 1.3452 0.4718 0.0000 C -2.6672 -0.9338 0.0000 H -6.7217 2.5158 0.0000

C 1.8826 3.2360 0.0000 C 3.4992 -1.3915 0.0000 H -7.1770 0.0752 0.0000

C 0.2725 1.4002 0.0000 C 4.5840 -2.2802 0.0000 H -6.3691 -2.2378 0.0000

C 0.5454 2.7846 0.0000 C 5.8863 -1.8076 0.0000 H -4.4939 -3.8590 0.0000

C -0.5458 3.7035 0.0000 C 6.1432 -0.4388 0.0000 H 4.3796 -3.3619 0.0000

C -1.8330 3.2550 0.0000 C 3.7534 -0.0019 0.0000 H 6.7217 -2.5157 0.0000

C -1.0819 0.9429 0.0000 C 5.0873 0.4717 0.0000 H 7.1770 -0.0752 0.0000

C -2.1304 1.8615 0.0000 C 5.3275 1.8962 0.0000 H 6.3691 2.2377 0.0000

C -1.3452 -0.4718 0.0000 C 4.3067 2.7790 0.0000 H 4.4939 3.8591 0.0000

C -3.4992 1.3915 0.0000 C 2.9317 2.3340 0.0000

C -4.5840 2.2802 0.0000 C 2.6672 0.9338 0.0000

1288
 
Table 3.636: Table of thermodynamic data as a function of temperature for Dinaphtho[8,1,2­

abc:8'

,1',2'-jkl]coronene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −59.505 502.450 502.450 ∞

100 121.476 360.269 884.145 −52.388 529.483 577.464 −301.630 

200 262.796 485.683 653.111 −33.486 515.097 631.210 −164.852 

250 342.629 552.860 626.296 −18.359 508.399 661.010 −138.108 

298.15 419.677 619.819 619.819 0.000 502.450 690.959 −121.051 

300 422.594 622.424 619.827 0.779 502.229 692.126 −120.507 

350 499.233 693.382 625.256 23.844 496.746 724.222 −108.082 

400 570.305 764.755 638.233 50.609 491.983 757.039 −98.857 

450 634.744 835.715 656.240 80.764 487.842 790.426 −91.748 

500 692.376 905.634 677.694 113.970 484.224 824.271 −86.109 

600 788.918 1040.756 727.042 188.229 478.243 892.871 −77.730 

700 864.898 1168.304 781.063 271.068 473.750 962.359 −71.811 

800 925.357 1287.890 837.025 360.692 470.594 1032.378 −67.406 

900 974.171 1399.799 893.407 455.753 468.603 1102.711 −63.998 

1000 1014.122 1504.574 949.342 555.232 467.622 1173.228 −61.282 

1100 1047.194 1602.829 1004.331 658.348 467.443 1243.817 −59.063 

1200 1074.837 1695.167 1058.092 764.490 467.924 1314.367 −57.212 

1300 1098.132 1782.146 1110.476 873.171 468.873 1384.871 −55.644 

1400 1117.907 1864.270 1161.413 984.000 470.150 1455.294 −54.297 

1500 1134.804 1941.988 1210.884 1096.657 471.679 1525.620 −53.126 

1600 1149.331 2015.702 1258.901 1210.882 473.316 1595.827 −52.097 

1700 1161.891 2085.766 1305.497 1326.458 474.988 1665.902 −51.186 

1800 1172.808 2152.494 1350.713 1443.205 476.611 1735.959 −50.375 

1900 1182.346 2216.166 1394.601 1560.973 478.160 1805.861 −49.646 

2000 1190.718 2277.030 1437.212 1679.635 479.578 1875.718 −48.988 

2100 1198.101 2335.307 1478.601 1799.084 480.774 1945.492 −48.390 

2200 1204.638 2391.197 1518.821 1919.227 481.754 2015.213 −47.846 

2300 1210.450 2444.876 1557.925 2039.987 482.518 2084.900 −47.349 

2400 1215.638 2496.504 1595.964 2161.297 482.979 2154.493 −46.890 

2500 1220.284 2546.225 1632.986 2283.097 483.159 2224.218 −46.472 

2600 1224.461 2594.168 1669.038 2405.338 483.016 2293.792 −46.082 

2700 1228.228 2640.451 1704.164 2527.976 482.558 2363.477 −45.723 

2800 1231.635 2685.182 1738.406 2650.972 481.754 2433.204 −45.391 

2900 1234.726 2728.456 1771.804 2774.292 480.570 2502.903 −45.081 

3000 1237.538 2770.363 1804.394 2897.907 479.066 2572.684 −44.793 

3100 1240.103 2810.984 1836.213 3021.791 477.142 2642.416 −44.523 

3200 1242.449 2850.394 1867.293 3145.921 474.855 2712.315 −44.273 

3300 1244.599 2888.659 1897.667 3270.275 472.185 2782.346 −44.040 

3400 1246.574 2925.844 1927.363 3394.835 469.093 2852.343 −43.820 

3500 1248.393 2962.006 1956.410 3519.584 465.591 2922.417 −43.614 

3600 1250.072 2997.198 1984.834 3644.509 461.707 2992.716 −43.422 

3700 1251.623 3031.470 2012.661 3769.594 457.401 3063.141 −43.243 

3800 1253.060 3064.868 2039.913 3894.830 452.644 3133.620 −43.074 

3900 1254.393 3097.434 2066.613 4020.203 447.485 3204.153 −42.914 

4000 1255.633 3129.208 2092.782 4145.705 441.907 3275.009 −42.766 

4100 1256.787 3160.228 2118.441 4271.327 435.865 3345.915 −42.627 

4200 1257.863 3190.526 2143.607 4397.060 429.394 3416.962 −42.495 

4300 1258.868 3220.136 2168.300 4522.897 422.479 3488.051 −42.371 

4400 1259.808 3249.088 2192.535 4648.831 415.129 3559.423 −42.255 

4500 1260.688 3277.409 2216.330 4774.856 407.367 3631.035 −42.147 

4600 1261.514 3305.127 2239.699 4900.967 399.121 3702.846 −42.046 

4700 1262.289 3332.266 2262.658 5027.157 390.416 3774.689 −41.950 

4800 1263.018 3358.849 2285.219 5153.423 381.305 3846.862 −41.862 

4900 1263.704 3384.899 2307.397 5279.760 371.698 3919.050 −41.777 

5000 1264.351 3410.435 2329.203 5406.163 361.713 3991.676 −41.700 

1289
 
3.637. Benzo[qrs]naphtho[3,2,1,8,7-defgh]pyranthrene
 

Formula: C36H16 

Mass: 448.512 g/mol 

CAS Number: 128345-79-9 

Point Group: Cs 

Length: 17.97 Å 

Width: 11.69 Å 

Breadth: 3.888 Å 

L/B Ratio: 1.537 

Cartesian coordinates:

C 6.3233 -0.9621 0.0000 C 3.1187 -2.8173 0.0000 H 7.0407 -1.7906 0.0000

C 6.7865 0.3582 0.0000 C 4.4467 -2.5750 0.0000 H 7.8653 0.5474 0.0000

C 5.9019 1.4172 0.0000 C 4.9592 -1.2253 0.0000 H 6.2724 2.4486 0.0000

C 4.5110 1.1848 0.0000 C 4.0357 -0.1470 0.0000 H 3.9657 3.2906 0.0000

C 3.5808 2.2633 0.0000 C -4.7511 0.7939 0.0000 H 1.6633 4.1361 0.0000

C 2.2265 2.0261 0.0000 C -6.1203 0.5397 0.0000 H -0.6402 4.9849 0.0000

C 1.2739 3.1103 0.0000 C -6.5936 -0.7747 0.0000 H -3.0759 4.5557 0.0000

C -0.0660 2.8756 0.0000 C -5.7185 -1.8444 0.0000 H -4.9528 2.9667 0.0000

C -1.0325 3.9611 0.0000 C -3.8419 -0.2969 0.0000 H 2.7259 -3.8460 0.0000

C -2.3571 3.7278 0.0000 C -4.3278 -1.6249 0.0000 H 5.1708 -3.3979 0.0000

C -2.8934 2.3773 0.0000 C -3.4011 -2.7099 0.0000 H -6.8306 1.3742 0.0000

C -4.2346 2.1374 0.0000 C -2.4375 -0.0559 0.0000 H -7.6740 -0.9550 0.0000

C -1.9493 1.2810 0.0000 C -1.5395 -1.1377 0.0000 H -6.1000 -2.8717 0.0000

C -0.5784 1.5203 0.0000 C -2.0478 -2.4809 0.0000 H -3.7923 -3.7347 0.0000

C 0.3375 0.4314 0.0000 C -1.0916 -3.5676 0.0000 H -1.4833 -4.5914 0.0000

C 1.7329 0.6768 0.0000 C 0.2362 -3.3332 0.0000 H 0.9620 -4.1614 0.0000

C 2.6321 -0.4035 0.0000 C 0.7762 -1.9915 0.0000

C 2.1499 -1.7465 0.0000 C -0.1407 -0.9000 0.0000

1290
 
Table 3.637: Table of thermodynamic 

Benzo[qrs]naphtho[3,2,1,8,7-defgh]pyranthrene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

122.115 

265.262 

345.735 

S ◦

0.0 

366.786 

493.224 

561.025 

− G◦−H◦(298 K) 

T

∞

895.236 

662.147 

635.095 

H◦(T) − H◦(Tr) 

−59.978 

−52.845 

−33.785 

−18.518 

Δf H◦

556.959 

583.534 

569.307 

562.750 

Δf G◦

556.959 

630.865 

683.912 

713.320 

log Kf

∞

−329.523 

−178.616 

−149.037 

298.15 423.116 628.563 628.563 0.000 556.959 742.861 −130.143 

300 

350 

400 

450 

500 

426.041 

502.777 

573.783 

638.067 

695.499 

631.190 

702.689 

774.533 

845.894 

916.152 

628.571 

634.043 

647.115 

665.245 

686.834 

0.785 

24.026 

50.967 

81.292 

114.659 

556.745 

551.438 

546.850 

542.879 

539.423 

744.012 

775.656 

807.996 

840.883 

874.210 

−129.541 

−115.758 

−105.511 

−97.605 

−91.326 

600 

700 

800 

900 

1000 

791.617 

867.213 

927.350 

975.901 

1015.634 

1051.807 

1179.741 

1299.615 

1411.742 

1516.688 

736.458 

790.742 

846.942 

903.538 

959.663 

189.209 

272.299 

362.138 

457.384 

557.025 

533.733 

529.490 

526.549 

524.744 

523.925 

941.731 

1010.093 

1078.954 

1148.103 

1217.417 

−81.983 

−75.373 

−70.447 

−66.633 

−63.590 

1100 

1200 

1300 

1400 

1500 

1048.527 

1076.018 

1099.186 

1118.852 

1135.655 

1615.079 

1707.526 

1794.594 

1876.792 

1954.572 

1014.821 

1068.734 

1121.253 

1172.312 

1221.893 

660.284 

766.551 

875.343 

986.271 

1099.018 

523.887 

524.494 

525.555 

526.931 

528.550 

1286.787 

1356.106 

1425.371 

1494.544 

1563.615 

−61.103 

−59.029 

−57.271 

−55.761 

−54.449 

1600 

1700 

1800 

1900 

2000 

1150.101 

1162.590 

1173.446 

1182.929 

1191.253 

2028.338 

2098.447 

2165.213 

2228.917 

2289.810 

1270.011 

1316.698 

1361.997 

1405.961 

1448.643 

1213.324 

1328.973 

1445.788 

1563.617 

1682.335 

530.267 

532.013 

533.703 

535.312 

536.786 

1632.561 

1701.370 

1770.158 

1838.785 

1907.366 

−53.297 

−52.276 

−51.368 

−50.551 

−49.814 

2100 

2200 

2300 

2400 

2500 

1198.593 

1205.092 

1210.871 

1216.028 

1220.648 

2348.113 

2404.024 

2457.723 

2509.368 

2559.104 

1490.096 

1530.376 

1569.536 

1607.627 

1644.697 

1801.835 

1922.025 

2042.829 

2164.179 

2286.017 

538.034 

539.061 

539.869 

540.370 

540.588 

1975.861 

2044.300 

2112.703 

2181.010 

2249.448 

−49.146 

−48.537 

−47.980 

−47.467 

−46.999 

2600 

2700 

2800 

2900 

3000 

1224.800 

1228.544 

1231.931 

1235.004 

1237.799 

2607.061 

2653.357 

2698.098 

2741.383 

2783.299 

1680.795 

1715.963 

1750.245 

1783.680 

1816.305 

2408.293 

2530.963 

2653.990 

2777.339 

2900.981 

540.480 

540.055 

539.281 

538.126 

536.649 

2317.734 

2386.129 

2454.565 

2522.971 

2591.459 

−46.563 

−46.161 

−45.790 

−45.443 

−45.120 

3100 

3200 

3300 

3400 

3500 

1240.349 

1242.681 

1244.818 

1246.782 

1248.589 

2823.929 

2863.345 

2901.618 

2938.809 

2974.977 

1848.157 

1879.269 

1909.672 

1939.397 

1968.470 

3024.891 

3149.044 

3273.420 

3398.002 

3522.772 

534.750 

532.487 

529.840 

526.769 

523.287 

2659.897 

2728.502 

2797.237 

2865.938 

2934.715 

−44.818 

−44.537 

−44.276 

−44.029 

−43.797 

3600 

3700 

3800 

3900 

4000 

1250.258 

1251.800 

1253.228 

1254.553 

1255.785 

3010.174 

3044.451 

3077.854 

3110.424 

3142.203 

1996.920 

2024.771 

2052.046 

2078.768 

2104.958 

3647.715 

3772.819 

3898.071 

4023.461 

4148.979 

519.422 

515.134 

510.395 

505.252 

499.690 

3003.717 

3072.843 

3142.025 

3211.258 

3280.816 

−43.582 

−43.380 

−43.189 

−43.009 

−42.842 

4100 

4200 

4300 

4400 

4500 

1256.932 

1258.001 

1259.000 

1259.935 

1260.810 

3173.225 

3203.527 

3233.141 

3262.095 

3290.420 

2130.636 

2155.822 

2180.533 

2204.786 

2228.598 

4274.615 

4400.362 

4526.213 

4652.160 

4778.198 

493.663 

487.206 

480.305 

472.968 

465.217 

3350.422 

3420.169 

3489.958 

3560.028 

3630.340 

−42.684 

−42.535 

−42.394 

−42.262 

−42.139 

4600 

4700 

4800 

4900 

5000 

1261.630 

1262.401 

1263.125 

1263.807 

1264.450 

3318.140 

3345.281 

3371.867 

3397.918 

3423.457 

2251.983 

2274.957 

2297.533 

2319.725 

2341.545 

4904.320 

5030.522 

5156.799 

5283.146 

5409.559 

456.984 

448.290 

439.190 

429.593 

419.619 

3700.849 

3771.392 

3842.263 

3913.149 

3984.472 

−42.024 

−41.913 

−41.811 

−41.714 

−41.625 

1291
 
3.638. Decayclene
 

Other names: Benzo[1,2-a,3,4-a',5,6-a'']triacenaphthylene 

Trinaphthylenebenzene 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 191-48-0 

Point Group: D3 

Length: 14.99 Å 

Width: 14.41 Å 

Breadth: 4.969 Å 

L/B Ratio: 1.040 

Cartesian coordinates:

C 1.3308 0.4764 -0.0600 C -0.8288 -2.7454 -0.1168 C 1.1275 3.8188 -0.6288

C 1.0509 -0.9530 0.0161 C -2.6310 -4.9229 -0.2941 C 0.6825 5.1685 -0.6660

C -0.2464 -1.3970 -0.0157 C -1.2735 -5.0964 -0.3932 C -0.6020 5.5340 -0.3497

C -1.3434 -0.4390 0.0616 C -0.3556 -4.0134 -0.3238 C -1.5529 4.5356 -0.0023

C -1.0739 0.9047 0.0954 C -2.2457 -2.5725 -0.0450 H 6.6667 0.0451 0.1434

C 0.2944 1.3732 -0.0936 C -2.6076 -1.1932 0.0492 H 5.7289 2.3360 0.0059

C 2.7920 0.6550 -0.0470 C -3.9419 -0.8862 0.0404 H 3.3113 2.7548 -0.0492

C 5.5844 0.2059 0.0975 C -4.8975 -1.9368 -0.0155 H 2.0266 -3.7748 0.4583

C 5.0573 1.4704 0.0200 C -4.5393 -3.2589 -0.0958 H 4.4247 -4.2933 0.5315

C 3.6583 1.7152 -0.0357 C -3.1631 -3.6139 -0.1350 H 6.1598 -2.5321 0.3467

C 3.3512 -0.6570 0.0449 C -1.9347 2.0880 0.2593 H -3.3167 -5.7748 -0.3503

C 2.3374 -1.6618 0.1158 C -2.9160 4.7421 0.3461 H -0.8663 -6.1035 -0.5362

C 2.7404 -2.9541 0.3215 C -3.7064 3.6665 0.6654 H 0.7113 -4.2248 -0.4605

C 4.1294 -3.2477 0.3900 C -3.2306 2.3273 0.6302 H -4.3047 0.1480 0.0563

C 5.0959 -2.2787 0.2918 C -1.1027 3.2200 -0.0021 H -5.9587 -1.6643 -0.0003

C 4.7144 -0.9180 0.1346 C 0.2492 2.8354 -0.2604 H -5.2962 -4.0490 -0.1429

1292
 
H -3.3138 5.7622 0.3641 H -3.9149 1.5204 0.9181 H 1.4075 5.9378 -0.9543
 

H -4.7501 3.8305 0.9559 H 2.1638 3.6007 -0.9130 H -0.9126 6.5840 -0.3678
 

1293
 
Table 3.638: Table of thermodynamic data as a function of temperature for Decayclene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −64.199 742.150 742.150 ∞

100 140.498 380.666 939.707 −55.904 771.134 827.148 −432.049 

200 279.504 518.450 694.619 −35.234 755.822 889.264 −232.247 

250 360.315 589.432 666.447 −19.254 748.582 923.460 −192.942 

298.15 439.231 659.659 659.659 0.000 742.150 957.742 −167.789 

300 442.228 662.385 659.668 0.815 741.912 959.077 −166.987 

350 521.023 736.533 665.344 24.916 736.016 995.752 −148.605 

400 594.078 810.948 678.895 52.821 730.936 1033.201 −134.919 

450 660.214 884.809 697.679 84.208 726.566 1071.253 −124.345 

500 719.266 957.486 720.038 118.724 722.796 1109.785 −115.936 

600 818.042 1097.719 771.404 195.789 716.692 1187.789 −103.404 

700 895.792 1229.893 827.561 281.632 712.265 1266.685 −94.519 

800 957.802 1353.707 885.677 374.425 709.324 1346.093 −87.889 

900 1008.049 1469.521 944.186 472.802 707.675 1425.780 −82.748 

1000 1049.341 1577.936 1002.199 575.737 707.146 1505.607 −78.643 

1100 1083.666 1679.607 1059.209 682.438 707.513 1585.455 −75.285 

1200 1112.465 1775.169 1114.931 792.286 708.623 1665.211 −72.483 

1300 1136.820 1865.202 1169.215 904.784 710.267 1744.867 −70.108 

1400 1157.557 1950.229 1221.993 1019.530 712.297 1824.385 −68.067 

1500 1175.324 2030.713 1273.249 1136.196 714.628 1903.751 −66.293 

1600 1190.634 2107.068 1322.997 1254.513 717.105 1982.943 −64.735 

1700 1203.899 2179.657 1371.272 1374.255 719.650 2061.948 −63.355 

1800 1215.449 2248.804 1418.118 1495.235 722.172 2140.885 −62.126 

1900 1225.554 2314.797 1463.588 1617.297 724.641 2219.615 −61.020 

2000 1234.437 2377.890 1507.737 1740.305 726.996 2298.252 −60.023 

2100 1242.279 2438.312 1550.622 1864.149 729.142 2376.757 −59.117 

2200 1249.231 2496.267 1592.298 1988.732 731.081 2455.167 −58.292 

2300 1255.417 2551.936 1632.819 2113.970 732.813 2533.496 −57.536 

2400 1260.943 2605.485 1672.238 2239.793 734.247 2611.689 −56.841 

2500 1265.896 2657.062 1710.606 2366.139 735.403 2689.976 −56.203 

2600 1270.352 2706.799 1747.970 2492.956 736.237 2768.071 −55.610 

2700 1274.372 2754.820 1784.377 2620.195 736.757 2846.238 −55.063 

2800 1278.011 2801.232 1819.869 2747.817 736.930 2924.415 −54.555 

2900 1281.313 2846.138 1854.488 2875.786 736.721 3002.526 −54.080 

3000 1284.319 2889.628 1888.271 3004.070 736.188 3080.685 −53.638 

3100 1287.062 2931.786 1921.256 3132.641 735.231 3158.765 −53.224 

3200 1289.571 2972.689 1953.478 3261.475 733.906 3236.980 −52.837 

3300 1291.871 3012.407 1984.968 3390.548 732.192 3315.295 −52.476 

3400 1293.986 3051.005 2015.757 3519.843 730.050 3393.551 −52.134 

3500 1295.933 3088.543 2045.874 3649.340 727.491 3471.853 −51.813 

3600 1297.730 3125.076 2075.347 3779.024 724.542 3550.353 −51.513 

3700 1299.392 3160.655 2104.201 3908.882 721.163 3628.956 −51.231 

3800 1300.932 3195.328 2132.460 4038.899 717.323 3707.584 −50.963 

3900 1302.361 3229.139 2160.148 4169.064 713.074 3786.245 −50.710 

4000 1303.689 3262.129 2187.287 4299.368 708.395 3865.206 −50.473 

4100 1304.926 3294.336 2213.897 4429.799 703.242 3944.193 −50.249 

4200 1306.080 3325.796 2239.998 4560.350 697.650 4023.300 −50.036 

4300 1307.158 3356.541 2265.608 4691.013 691.602 4102.426 −49.834 

4400 1308.166 3386.604 2290.745 4821.779 685.110 4181.818 −49.643 

4500 1309.110 3416.013 2315.425 4952.644 678.193 4261.433 −49.464 

4600 1309.996 3444.795 2339.665 5083.599 670.783 4341.223 −49.295 

4700 1310.828 3472.977 2363.479 5214.641 662.901 4421.029 −49.133 

4800 1311.610 3500.583 2386.882 5345.763 654.604 4501.147 −48.981 

4900 1312.346 3527.635 2409.888 5476.961 645.798 4581.262 −48.836 

5000 1313.040 3554.155 2432.509 5608.231 636.605 4661.804 −48.701 

1294
 
3.639. Dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene
 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 188-00-1 

Point Group: C2v 

Length: 15.91 Å 

Width: 14.11 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.128 

Cartesian coordinates:

C 1.2147 2.8687 0.0000 C 2.5016 -3.5329 0.0000 H 2.1485 4.8163 0.0000

C 1.1946 4.2671 0.0000 C 3.6968 -4.2249 0.0000 H -0.0103 6.0529 0.0000

C -0.0084 4.9580 0.0000 C 4.9071 -3.5259 0.0000 H -2.1647 4.8091 0.0000

C -1.2090 4.2630 0.0000 C 4.9050 -2.1448 0.0000 H 0.0054 -3.1869 0.0000

C -0.0037 2.1563 0.0000 C -2.4841 2.1349 0.0000 H 5.8514 0.1937 0.0000

C -1.2244 2.8646 0.0000 C -3.7060 2.8152 0.0000 H 5.8456 2.6818 0.0000

C -0.0012 0.7127 0.0000 C -4.9049 2.1171 0.0000 H 3.6927 3.9286 0.0000

C 0.0036 -2.0801 0.0000 C -4.9020 0.7297 0.0000 H 1.5448 -4.0774 0.0000

C 1.2230 0.0115 0.0000 C -2.4751 0.7239 0.0000 H 3.6991 -5.3197 0.0000

C 1.2203 -1.3988 0.0000 C -3.6981 0.0186 0.0000 H 5.8542 -4.0751 0.0000

C 2.4768 2.1434 0.0000 C -1.2155 -1.4030 0.0000 H 5.8542 -1.5874 0.0000

C 2.4727 0.7323 0.0000 C -1.2230 0.0073 0.0000 H -3.7062 3.9159 0.0000

C 3.6980 0.0312 0.0000 C -2.4737 -2.1352 0.0000 H -5.8547 2.6618 0.0000

C 4.8995 0.7464 0.0000 C -3.6925 -1.4371 0.0000 H -5.8520 0.1737 0.0000

C 4.8976 2.1339 0.0000 C -4.8977 -2.1615 0.0000 H -5.8488 -1.6072 0.0000

C 3.6964 2.8278 0.0000 C -4.8952 -3.5425 0.0000 H -5.8404 -4.0949 0.0000

C 3.6974 -1.4245 0.0000 C -3.6824 -4.2375 0.0000 H -3.6811 -5.3323 0.0000

C 2.4810 -2.1268 0.0000 C -2.4896 -3.5414 0.0000 H -1.5310 -4.0827 0.0000

1295
 
Table 3.639: Table of thermodynamic data 

Dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

137.333 

276.439 

356.536 

S ◦

0.0 

387.160 

522.841 

593.068 

− G◦−H◦(298 K) 

T

∞

939.491 

697.162 

669.284 

H◦(T) − H◦(Tr) 

−63.505 

−55.233 

−34.864 

−19.054 

Δf H◦

544.892 

574.547 

558.934 

551.524 

Δf G◦

544.892 

629.912 

691.498 

725.493 

log Kf

∞

−329.026 

−180.597 

−151.580 

298.15 434.748 662.566 662.566 0.000 544.892 759.618 −133.079 

300 

350 

400 

450 

500 

437.722 

516.054 

588.937 

655.122 

714.363 

665.265 

738.679 

812.416 

885.672 

957.823 

662.575 

668.194 

681.614 

700.225 

722.389 

0.807 

24.670 

52.321 

83.451 

117.717 

544.646 

538.512 

533.178 

528.551 

524.531 

760.948 

797.497 

834.856 

872.850 

911.352 

−132.490 

−119.017 

−109.019 

−101.316 

−95.206 

600 

700 

800 

900 

1000 

813.701 

892.045 

954.584 

1005.276 

1046.938 

1097.209 

1228.759 

1352.109 

1467.570 

1575.712 

773.344 

829.105 

886.855 

945.035 

1002.754 

194.319 

279.758 

372.203 

470.281 

572.958 

517.964 

513.133 

509.845 

507.897 

507.110 

989.367 

1068.347 

1147.892 

1227.758 

1307.794 

−86.130 

−79.719 

−74.948 

−71.256 

−68.311 

1100 

1200 

1300 

1400 

1500 

1081.567 

1110.621 

1135.188 

1156.104 

1174.024 

1677.169 

1772.560 

1862.454 

1947.366 

2027.756 

1059.501 

1114.988 

1169.062 

1221.650 

1272.735 

679.435 

789.086 

901.410 

1016.002 

1132.531 

507.252 

508.165 

509.636 

511.512 

513.705 

1387.875 

1467.884 

1547.808 

1627.607 

1707.264 

−65.903 

−63.894 

−62.190 

−60.726 

−59.451 

1600 

1700 

1800 

1900 

2000 

1189.465 

1202.842 

1214.490 

1224.681 

1233.638 

2104.030 

2176.552 

2245.642 

2311.585 

2374.636 

1322.328 

1370.461 

1417.178 

1462.530 

1506.571 

1250.724 

1370.355 

1491.235 

1613.205 

1736.130 

516.059 

518.492 

520.914 

523.292 

525.563 

1786.756 

1866.068 

1945.319 

2024.367 

2103.328 

−58.330 

−57.336 

−56.451 

−55.653 

−54.932 

2100 

2200 

2300 

2400 

2500 

1241.546 

1248.556 

1254.794 

1260.366 

1265.361 

2435.020 

2492.942 

2548.583 

2602.106 

2653.660 

1549.355 

1590.938 

1631.373 

1670.712 

1709.005 

1859.897 

1984.409 

2109.583 

2235.346 

2361.637 

527.632 

529.501 

531.168 

532.542 

533.643 

2182.161 

2260.901 

2339.564 

2418.094 

2496.720 

−54.277 

−53.680 

−53.132 

−52.627 

−52.165 

2600 

2700 

2800 

2900 

3000 

1269.853 

1273.907 

1277.576 

1280.906 

1283.937 

2703.378 

2751.380 

2797.776 

2842.667 

2886.143 

1746.300 

1782.641 

1818.072 

1852.633 

1886.363 

2488.401 

2615.593 

2743.170 

2871.097 

2999.341 

534.425 

534.897 

535.025 

534.774 

534.201 

2575.156 

2653.666 

2732.188 

2810.645 

2889.152 

−51.734 

−51.337 

−50.969 

−50.624 

−50.304 

3100 

3200 

3300 

3400 

3500 

1286.702 

1289.232 

1291.552 

1293.684 

1295.648 

2928.289 

2969.181 

3008.889 

3047.477 

3085.007 

1919.297 

1951.470 

1982.915 

2013.660 

2043.737 

3127.875 

3256.674 

3385.715 

3514.978 

3644.446 

533.207 

531.848 

530.101 

527.928 

525.339 

2967.581 

3046.146 

3124.813 

3203.420 

3282.076 

−50.002 

−49.722 

−49.461 

−49.214 

−48.981 

3600 

3700 

3800 

3900 

4000 

1297.460 

1299.136 

1300.688 

1302.129 

1303.468 

3121.532 

3157.104 

3191.771 

3225.576 

3258.560 

2073.170 

2101.987 

2130.212 

2157.866 

2184.973 

3774.102 

3903.933 

4033.925 

4164.067 

4294.348 

522.363 

518.957 

515.093 

510.819 

506.118 

3360.930 

3439.888 

3518.871 

3597.889 

3677.206 

−48.765 

−48.562 

−48.369 

−48.187 

−48.018 

4100 

4200 

4300 

4400 

4500 

1304.715 

1305.879 

1306.965 

1307.982 

1308.934 

3290.761 

3322.216 

3352.957 

3383.015 

3412.420 

2211.552 

2237.624 

2263.206 

2288.315 

2312.970 

4424.758 

4555.288 

4685.931 

4816.679 

4947.525 

500.943 

495.330 

489.263 

482.752 

475.817 

3756.550 

3836.014 

3915.499 

3995.249 

4075.223 

−47.858 

−47.707 

−47.563 

−47.429 

−47.303 

4600 

4700 

4800 

4900 

5000 

1309.827 

1310.666 

1311.454 

1312.197 

1312.897 

3441.199 

3469.377 

3496.980 

3524.029 

3550.546 

2337.185 

2360.975 

2384.356 

2407.339 

2429.939 

5078.464 

5209.489 

5340.595 

5471.778 

5603.033 

468.390 

460.491 

452.178 

443.357 

434.149 

4155.373 

4235.539 

4316.017 

4396.493 

4477.396 

−47.185 

−47.072 

−46.967 

−46.866 

−46.774 

1296
 
3.640. Tribenzo[fgh,pqr,za1b1]trinaphthylene
 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 97269-75-5 

Point Group: D3h 

Length: 15.91 Å 

Width: 14.11 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.128 

Cartesian coordinates:

C -0.4455 -3.7054 0.0000 C -3.4679 -1.4907 0.0000 H -0.1988 -4.7783 0.0000

C -1.7561 -3.2931 0.0000 C -3.7728 -0.1195 0.0000 H -2.5726 -4.0315 0.0000

C -2.0825 -1.9229 0.0000 C -5.1227 0.2835 0.0000 H 4.7778 -0.2122 0.0000

C -1.0500 -0.9724 0.0000 C -6.1392 -0.6480 0.0000 H 4.2376 2.2169 0.0000

C 0.3042 -1.3984 0.0000 C -5.8353 -2.0149 0.0000 H -2.2051 4.2438 0.0000

C 0.6066 -2.7688 0.0000 C -4.5197 -2.4278 0.0000 H -4.0387 2.5613 0.0000

C 1.3671 -0.4231 0.0000 C 3.0249 -2.2580 0.0000 H -5.3527 1.3600 0.0000

C 2.7066 -0.8421 0.0000 C 1.9898 -3.2076 0.0000 H -7.1848 -0.3235 0.0000

C 3.7300 0.1257 0.0000 C 2.3157 -4.5782 0.0000 H -6.6448 -2.7519 0.0000

C 3.4318 1.4669 0.0000 C 3.6307 -4.9928 0.0000 H -4.2718 -3.5003 0.0000

C 1.0590 0.9626 0.0000 C 4.6625 -4.0461 0.0000 H 1.4985 -5.3155 0.0000

C 2.0946 1.9098 0.0000 C 4.3624 -2.7004 0.0000 H 3.8725 -6.0605 0.0000

C -0.3171 1.3955 0.0000 C 0.4430 3.7487 0.0000 H 5.7055 -4.3787 0.0000

C -0.6240 2.7650 0.0000 C 1.7830 3.3271 0.0000 H 5.1672 -1.9495 0.0000

C -1.9739 3.1675 0.0000 C 2.8069 4.2947 0.0000 H 3.8542 3.9557 0.0000

C -2.9863 2.2386 0.0000 C 2.5084 5.6408 0.0000 H 3.3122 6.3841 0.0000

C -2.7012 0.8591 0.0000 C 1.1727 6.0610 0.0000 H 0.9391 7.1306 0.0000

C -1.3631 0.4358 0.0000 C 0.1573 5.1281 0.0000 H -0.8954 5.4497 0.0000

1297
 
Table 3.640: Table of thermodynamic 

Tribenzo[fgh,pqr,za1b1]trinaphthylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

137.408 

276.272 

356.487 

S ◦

0.0 

379.239 

514.789 

584.992 

− G◦−H◦(298 K) 

T

∞

931.309 

689.079 

661.204 

H◦(T) − H◦(Tr) 

−63.567 

−55.207 

−34.858 

−19.053 

Δf H◦

530.359 

560.040 

544.407 

536.992 

Δf G◦

530.359 

616.197 

678.581 

712.980 

log Kf

∞

−321.862 

−177.223 

−148.966 

298.15 434.743 654.487 654.487 0.000 530.359 747.493 −130.955 

300 

350 

400 

450 

500 

437.718 

516.042 

588.896 

655.049 

714.264 

657.185 

730.599 

804.333 

877.582 

949.723 

654.495 

660.114 

673.534 

692.145 

714.307 

0.807 

24.670 

52.319 

83.447 

117.708 

530.113 

523.978 

518.643 

514.014 

509.989 

748.838 

785.792 

823.555 

861.953 

900.860 

−130.382 

−117.271 

−107.543 

−100.051 

−94.110 

600 

700 

800 

900 

1000 

813.571 

891.906 

954.449 

1005.151 

1046.824 

1089.088 

1220.617 

1343.948 

1459.394 

1567.524 

765.258 

821.012 

878.755 

936.928 

994.639 

194.298 

279.724 

372.155 

470.220 

572.885 

503.410 

498.565 

495.263 

493.303 

492.503 

979.686 

1059.479 

1139.839 

1220.521 

1301.376 

−85.287 

−79.058 

−74.422 

−70.836 

−67.975 

1100 

1200 

1300 

1400 

1500 

1081.465 

1110.529 

1135.106 

1156.031 

1173.958 

1668.971 

1764.353 

1854.240 

1939.146 

2019.531 

1051.379 

1106.859 

1160.926 

1213.509 

1264.589 

679.351 

788.992 

901.307 

1015.892 

1132.414 

492.635 

493.538 

495.000 

496.868 

499.055 

1382.276 

1463.106 

1543.851 

1624.471 

1704.951 

−65.637 

−63.686 

−62.031 

−60.609 

−59.370 

1600 

1700 

1800 

1900 

2000 

1189.406 

1202.788 

1214.441 

1224.637 

1233.598 

2095.802 

2168.320 

2237.407 

2303.348 

2366.396 

1314.176 

1362.305 

1409.018 

1454.366 

1498.403 

1250.601 

1370.226 

1491.101 

1613.066 

1735.987 

501.403 

503.830 

506.247 

508.620 

510.887 

1785.265 

1865.400 

1945.474 

2025.346 

2105.131 

−58.282 

−57.316 

−56.455 

−55.680 

−54.979 

2100 

2200 

2300 

2400 

2500 

1241.509 

1248.522 

1254.762 

1260.337 

1265.334 

2426.779 

2484.699 

2540.338 

2593.861 

2645.413 

1541.183 

1582.763 

1623.195 

1662.532 

1700.822 

1859.751 

1984.259 

2109.429 

2235.189 

2361.477 

512.952 

514.818 

516.481 

517.852 

518.950 

2184.788 

2264.352 

2343.839 

2423.194 

2502.645 

−54.342 

−53.761 

−53.229 

−52.738 

−52.289 

2600 

2700 

2800 

2900 

3000 

1269.828 

1273.884 

1277.554 

1280.886 

1283.918 

2695.130 

2743.131 

2789.526 

2834.416 

2877.892 

1738.114 

1774.453 

1809.882 

1844.441 

1878.169 

2488.239 

2615.428 

2743.003 

2870.928 

2999.171 

519.730 

520.199 

520.325 

520.072 

519.497 

2581.906 

2661.241 

2740.587 

2819.869 

2899.201 

−51.870 

−51.484 

−51.125 

−50.790 

−50.479 

3100 

3200 

3300 

3400 

3500 

1286.684 

1289.215 

1291.536 

1293.669 

1295.634 

2920.037 

2960.929 

3000.636 

3039.224 

3076.753 

1911.101 

1943.272 

1974.715 

2005.459 

2035.534 

3127.703 

3256.500 

3385.539 

3514.801 

3644.267 

518.501 

517.140 

515.391 

513.217 

510.627 

2978.455 

3057.846 

3137.337 

3216.771 

3296.251 

−50.186 

−49.913 

−49.659 

−49.419 

−49.193 

3600 

3700 

3800 

3900 

4000 

1297.446 

1299.123 

1300.676 

1302.117 

1303.457 

3113.278 

3148.850 

3183.516 

3217.321 

3250.305 

2064.966 

2093.782 

2122.005 

2149.658 

2176.764 

3773.922 

3903.752 

4033.743 

4163.883 

4294.163 

507.649 

504.242 

500.376 

496.102 

491.399 

3375.931 

3455.714 

3535.523 

3615.366 

3695.509 

−48.982 

−48.785 

−48.598 

−48.421 

−48.257 

4100 

4200 

4300 

4400 

4500 

1304.705 

1305.869 

1306.956 

1307.973 

1308.925 

3282.506 

3313.960 

3344.701 

3374.759 

3404.164 

2203.342 

2229.412 

2254.993 

2280.102 

2304.756 

4424.572 

4555.101 

4685.743 

4816.490 

4947.335 

486.223 

480.610 

474.541 

468.029 

461.094 

3775.678 

3855.968 

3936.279 

4016.854 

4097.654 

−48.102 

−47.955 

−47.815 

−47.685 

−47.563 

4600 

4700 

4800 

4900 

5000 

1309.819 

1310.658 

1311.447 

1312.190 

1312.890 

3432.942 

3461.120 

3488.723 

3515.771 

3542.288 

2328.970 

2352.759 

2376.139 

2399.121 

2421.721 

5078.273 

5209.297 

5340.403 

5471.585 

5602.839 

453.666 

445.766 

437.452 

428.631 

419.422 

4178.630 

4259.621 

4340.924 

4422.226 

4503.955 

−47.449 

−47.339 

−47.238 

−47.141 

−47.052 

1298
 
3.641. Dibenzo[j,lm]phenanthro[5,4,3-abcd]perylene
 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 117726-80-4 

Point Group: C1 

Length: 15.51 Å 

Width: 11.33 Å 

Breadth: 5.978 Å 

L/B Ratio: 1.369 

Cartesian coordinates:

C 2.0877 -1.4695 -0.4037 C -0.2812 1.4148 0.1548 H 1.1560 -3.2611 -1.1752

C 2.1017 -2.7454 -0.9588 C -0.3918 -1.3920 0.1357 H 3.2669 -4.4152 -1.6687

C 3.3006 -3.4084 -1.2390 C -1.6907 -3.3946 0.6724 H 5.4531 -3.3402 -1.1623

C 4.5132 -2.8104 -0.9707 C -0.5028 -2.7973 0.4378 H 6.7193 -1.4062 -0.3729

C 3.3358 -0.8143 -0.2222 C -2.9153 -2.6475 0.5943 H 6.7839 0.9571 0.3918

C 4.5447 -1.4975 -0.4669 C -5.2778 -1.1807 0.4400 H 5.6225 3.0494 0.8923

C 5.7947 -0.8383 -0.2173 C -5.3196 -2.5323 0.7677 H 3.5132 4.3476 1.0949

C 5.8307 0.4526 0.1967 C -4.1482 -3.2676 0.8364 H 1.0772 4.4661 0.9893

C 3.3841 0.5628 0.1670 C -1.5842 -0.6185 0.1080 H -1.0969 3.3984 0.5622

C 4.6181 1.1965 0.3714 C -1.5330 0.7816 -0.0500 H -1.7466 -4.4581 0.9322

C 4.6527 2.5686 0.7208 C -4.0626 -0.5428 0.1874 H 0.4217 -3.3881 0.5015

C 3.4900 3.2838 0.8319 C -2.8572 -1.2728 0.2840 H -6.2109 -0.6017 0.3642

C 2.1736 1.2992 0.2883 C -4.0084 0.8479 -0.2289 H -6.2831 -3.0136 0.9649

C 2.2371 2.6619 0.6075 C -2.7644 1.4879 -0.3879 H -4.1779 -4.3348 1.0834

C 1.0209 3.4067 0.7139 C -2.7570 2.7775 -0.9523 H -1.7984 3.2800 -1.1412

C -0.1728 2.8092 0.4817 C -3.9297 3.4336 -1.2734 H -3.8939 4.4366 -1.7111

C 0.8523 -0.7624 -0.0676 C -5.1621 2.8195 -1.0412 H -6.0921 3.3470 -1.2757

C 0.9056 0.6438 0.1067 C -5.1956 1.5368 -0.5321 H -6.1581 1.0284 -0.3669

1299
 
Table 3.641: Table of thermodynamic 

Dibenzo[j,lm]phenanthro[5,4,3-abcd]perylene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

131.661 

275.729 

357.564 

S ◦

0.0 

376.804 

510.079 

580.348 

− G◦−H◦(298 K) 

T

∞

926.833 

684.838 

656.870 

H◦(T) − H◦(Tr) 

−62.706 

−55.003 

−34.952 

−19.130 

Δf H◦

585.844 

615.729 

599.798 

592.399 

Δf G◦

585.844 

672.130 

734.914 

769.548 

log Kf

∞

−351.077 

−191.936 

−160.785 

298.15 436.800 650.123 650.123 0.000 585.844 804.279 −140.903 

300 

350 

400 

450 

500 

439.802 

518.693 

591.818 

658.059 

717.254 

652.835 

726.617 

800.725 

874.325 

946.783 

650.132 

655.779 

669.266 

687.970 

710.240 

0.811 

24.793 

52.583 

83.860 

118.271 

585.601 

579.587 

574.392 

569.911 

566.037 

805.632 

842.794 

880.747 

919.316 

958.378 

−140.270 

−125.778 

−115.011 

−106.709 

−100.119 

600 

700 

800 

900 

1000 

816.370 

894.459 

956.764 

1007.253 

1048.735 

1086.678 

1218.620 

1342.276 

1457.983 

1566.323 

761.425 

817.413 

875.377 

933.754 

991.653 

195.152 

280.845 

373.519 

471.805 

574.671 

559.749 

555.172 

552.113 

550.373 

549.774 

1037.470 

1117.483 

1198.026 

1278.862 

1359.847 

−90.318 

−83.386 

−78.221 

−74.222 

−71.030 

1100 

1200 

1300 

1400 

1500 

1083.206 

1112.118 

1136.558 

1157.360 

1175.177 

1667.944 

1763.471 

1853.480 

1938.490 

2018.962 

1048.563 

1104.199 

1158.408 

1211.120 

1262.318 

681.319 

791.127 

903.594 

1018.317 

1134.967 

550.088 

551.157 

552.772 

554.779 

557.092 

1440.859 

1521.783 

1602.610 

1683.301 

1763.842 

−68.419 

−66.240 

−64.392 

−62.803 

−61.421 

1600 

1700 

1800 

1900 

2000 

1190.526 

1203.819 

1215.391 

1225.514 

1234.410 

2095.309 

2167.892 

2237.036 

2303.026 

2366.117 

1312.014 

1360.243 

1407.048 

1452.482 

1496.598 

1253.271 

1373.004 

1493.977 

1616.033 

1739.039 

559.557 

562.092 

564.608 

567.072 

569.424 

1844.209 

1924.390 

2004.504 

2084.411 

2164.225 

−60.206 

−59.128 

−58.168 

−57.303 

−56.523 

2100 

2200 

2300 

2400 

2500 

1242.263 

1249.222 

1255.414 

1260.945 

1265.902 

2426.538 

2484.492 

2540.161 

2593.710 

2645.287 

1539.452 

1581.100 

1621.596 

1660.993 

1699.339 

1862.881 

1987.462 

2112.700 

2238.523 

2364.870 

571.567 

573.505 

575.236 

576.670 

577.827 

2243.908 

2323.495 

2403.001 

2482.372 

2561.837 

−55.813 

−55.166 

−54.573 

−54.026 

−53.526 

2600 

2700 

2800 

2900 

3000 

1270.360 

1274.383 

1278.023 

1281.327 

1284.333 

2695.025 

2743.046 

2789.459 

2834.365 

2877.855 

1736.684 

1773.073 

1808.548 

1843.151 

1876.920 

2491.687 

2618.927 

2746.550 

2874.520 

3002.806 

578.662 

579.183 

579.357 

579.149 

578.617 

2641.109 

2720.454 

2799.808 

2879.096 

2958.433 

−53.059 

−52.629 

−52.230 

−51.857 

−51.510 

3100 

3200 

3300 

3400 

3500 

1287.077 

1289.586 

1291.887 

1294.001 

1295.949 

2920.014 

2960.917 

3000.635 

3039.234 

3076.772 

1909.892 

1942.100 

1973.578 

2004.356 

2034.463 

3131.378 

3260.213 

3389.289 

3518.584 

3648.083 

577.662 

576.339 

574.626 

572.486 

569.928 

3037.690 

3117.082 

3196.574 

3276.007 

3355.486 

−51.184 

−50.880 

−50.597 

−50.329 

−50.077 

3600 

3700 

3800 

3900 

4000 

1297.746 

1299.408 

1300.947 

1302.376 

1303.704 

3113.306 

3148.886 

3183.559 

3217.371 

3250.361 

2063.925 

2092.770 

2121.021 

2148.700 

2175.831 

3777.769 

3907.628 

4037.647 

4167.814 

4298.118 

566.981 

563.604 

559.765 

555.517 

550.840 

3435.163 

3514.943 

3594.748 

3674.586 

3754.724 

−49.842 

−49.621 

−49.412 

−49.215 

−49.031 

4100 

4200 

4300 

4400 

4500 

1304.940 

1306.094 

1307.171 

1308.179 

1309.123 

3282.568 

3314.028 

3344.774 

3374.837 

3404.246 

2202.434 

2228.527 

2254.130 

2279.260 

2303.935 

4428.551 

4559.104 

4689.768 

4820.536 

4951.401 

545.688 

540.097 

534.051 

527.560 

520.645 

3834.888 

3915.171 

3995.475 

4076.043 

4156.834 

−48.856 

−48.691 

−48.534 

−48.388 

−48.250 

4600 

4700 

4800 

4900 

5000 

1310.008 

1310.840 

1311.622 

1312.358 

1313.052 

3433.029 

3461.211 

3488.817 

3515.869 

3542.390 

2328.168 

2351.977 

2375.374 

2398.375 

2420.991 

5082.358 

5213.401 

5344.525 

5475.724 

5606.995 

513.236 

505.355 

497.059 

488.255 

479.062 

4237.802 

4318.784 

4400.078 

4481.370 

4563.089 

−48.121 

−47.997 

−47.882 

−47.771 

−47.669 

1300
 
3.642. Tribenzo[jk,qr,uv]naphtho[2,1,8,7-defg]pentacene
 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 117726-82-6 

Point Group: C1 

Length: 16.64 Å 

Width: 11.33 Å 

Breadth: 5.823 Å 

L/B Ratio: 1.469 

Cartesian coordinates:

C -5.0652 -1.7281 -0.6349 C 2.0909 2.7133 -0.5009 H 0.7610 4.4167 -0.7955

C -3.9002 -1.0543 -0.3272 C 0.8035 3.3436 -0.5763 H -1.3017 3.1278 -0.4372

C -3.9652 0.2925 0.1301 C -0.3251 2.6265 -0.3840 H 5.4209 3.4413 -0.7404

C -5.2293 0.8769 0.3594 C 4.6019 1.4790 -0.3140 H 3.1958 4.5360 -0.8936

C -6.4080 0.1596 0.0258 C 4.5037 2.8584 -0.5984 H 6.9420 -0.9415 0.3314

C -6.3213 -1.1109 -0.4782 C 3.2734 3.4629 -0.6837 H 6.7813 1.4479 -0.3307

C -2.7755 1.0411 0.3901 C 4.7856 -1.2452 0.4104 H 1.5801 -3.3506 1.0334

C -1.4783 0.4587 0.0397 C 5.9678 -0.4579 0.1948 H 3.7907 -4.3141 1.4934

C -1.4059 -0.9473 -0.1706 C 5.8808 0.8460 -0.1631 H 5.8643 -3.0177 1.0378

C -2.5966 -1.7079 -0.4051 C 2.4725 -2.7395 0.8399 H -3.4333 -3.6201 -0.9147

C -0.3065 1.2056 -0.1378 C 3.7267 -3.2937 1.1007 H -1.2201 -4.7431 -1.0836

C 0.9605 0.5453 -0.1199 C 4.8791 -2.5715 0.8619 H 0.8530 -3.4908 -0.6393

C 1.0441 -0.8487 0.0115 C -2.5142 -3.0472 -0.7171 H -2.0046 2.8457 1.2812

C -0.1483 -1.6019 -0.2142 C -1.2634 -3.6847 -0.8063 H -4.2103 3.8076 1.7801

C 2.1593 1.3366 -0.2501 C -0.1176 -2.9824 -0.5575 H -6.2944 2.6119 1.1253

C 3.4323 0.7184 -0.1480 C -5.3091 2.1680 0.9441 H -7.3818 0.6375 0.1814

C 3.5163 -0.6715 0.1849 C -4.1625 2.8285 1.2917 H -7.2252 -1.6669 -0.7479

C 2.3365 -1.4486 0.3320 C -2.8995 2.2680 1.0123 H -5.0118 -2.7685 -0.9907

1301
 
Table 3.642: Table of thermodynamic data 

Tribenzo[jk,qr,uv]naphtho[2,1,8,7-defg]pentacene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

131.095 

275.434 

357.359 

S ◦

0.0 

376.085 

509.059 

579.272 

− G◦−H◦(298 K) 

T

∞

925.489 

683.714 

655.761 

H◦(T) − H◦(Tr) 

−62.598 

−54.940 

−34.931 

−19.122 

Δf H◦

612.828 

642.776 

626.803 

619.392 

Δf G◦

612.828 

699.249 

762.123 

796.810 

log Kf

∞

−365.243 

−199.042 

−166.481 

298.15 436.660 649.017 649.017 0.000 612.828 831.594 −145.689 

300 

350 

400 

450 

500 

439.665 

518.607 

591.771 

658.040 

717.255 

651.728 

725.492 

799.592 

873.188 

945.645 

649.026 

654.671 

668.156 

686.857 

709.124 

0.811 

24.788 

52.574 

83.849 

118.260 

612.586 

606.566 

601.368 

596.885 

593.011 

832.949 

870.166 

908.176 

946.802 

985.921 

−145.026 

−129.863 

−118.593 

−109.900 

−102.996 

600 

700 

800 

900 

1000 

816.396 

894.496 

956.804 

1007.293 

1048.774 

1085.543 

1217.490 

1341.151 

1456.862 

1565.207 

760.306 

816.292 

874.256 

932.632 

990.531 

195.142 

280.839 

373.517 

471.807 

574.676 

586.724 

582.150 

579.095 

577.359 

576.764 

1065.127 

1145.253 

1225.908 

1306.857 

1387.953 

−92.726 

−85.458 

−80.042 

−75.846 

−72.498 

1100 

1200 

1300 

1400 

1500 

1083.243 

1112.152 

1136.589 

1157.389 

1175.204 

1666.832 

1762.362 

1852.373 

1937.385 

2017.860 

1047.442 

1103.079 

1157.289 

1210.002 

1261.201 

681.328 

791.140 

903.610 

1018.336 

1134.989 

577.082 

578.155 

579.772 

581.783 

584.099 

1469.076 

1550.112 

1631.050 

1711.851 

1792.502 

−69.759 

−67.473 

−65.535 

−63.869 

−62.419 

1600 

1700 

1800 

1900 

2000 

1190.550 

1203.841 

1215.412 

1225.533 

1234.428 

2094.207 

2166.792 

2235.937 

2301.928 

2365.021 

1310.898 

1359.128 

1405.934 

1451.368 

1495.485 

1253.295 

1373.030 

1494.006 

1616.064 

1739.072 

586.566 

589.103 

591.621 

594.088 

596.441 

1872.980 

1953.271 

2033.495 

2113.511 

2193.435 

−61.145 

−60.015 

−59.009 

−58.103 

−57.285 

2100 

2200 

2300 

2400 

2500 

1242.279 

1249.237 

1255.428 

1260.958 

1265.914 

2425.443 

2483.397 

2539.067 

2592.617 

2644.194 

1538.340 

1579.989 

1620.486 

1659.883 

1698.230 

1862.915 

1987.498 

2112.737 

2238.561 

2364.909 

598.586 

600.526 

602.258 

603.694 

604.852 

2273.228 

2352.924 

2432.540 

2512.020 

2591.594 

−56.542 

−55.864 

−55.244 

−54.672 

−54.147 

2600 

2700 

2800 

2900 

3000 

1270.372 

1274.393 

1278.033 

1281.336 

1284.342 

2693.932 

2741.953 

2788.367 

2833.273 

2876.764 

1735.576 

1771.965 

1807.441 

1842.044 

1875.814 

2491.728 

2618.969 

2746.594 

2874.565 

3002.851 

605.688 

606.210 

606.385 

606.178 

605.647 

2670.976 

2750.430 

2829.893 

2909.290 

2988.736 

−53.659 

−53.209 

−52.791 

−52.401 

−52.037 

3100 

3200 

3300 

3400 

3500 

1287.085 

1289.594 

1291.894 

1294.008 

1295.955 

2918.923 

2959.826 

2999.545 

3038.144 

3075.682 

1908.786 

1940.995 

1972.473 

2003.252 

2033.359 

3131.424 

3260.260 

3389.336 

3518.633 

3648.132 

604.693 

603.370 

601.658 

599.519 

596.962 

3068.102 

3147.603 

3227.205 

3306.747 

3386.335 

−51.696 

−51.378 

−51.081 

−50.801 

−50.537 

3600 

3700 

3800 

3900 

4000 

1297.752 

1299.414 

1300.953 

1302.381 

1303.709 

3112.216 

3147.796 

3182.470 

3216.281 

3249.272 

2062.822 

2091.667 

2119.918 

2147.598 

2174.729 

3777.819 

3907.678 

4037.697 

4167.865 

4298.170 

594.015 

590.638 

586.801 

582.553 

577.877 

3466.121 

3546.010 

3625.924 

3705.871 

3786.118 

−50.291 

−50.060 

−49.841 

−49.634 

−49.441 

4100 

4200 

4300 

4400 

4500 

1304.945 

1306.099 

1307.176 

1308.183 

1309.127 

3281.479 

3312.939 

3343.685 

3373.748 

3403.157 

2201.332 

2227.426 

2253.029 

2278.159 

2302.834 

4428.604 

4559.157 

4689.821 

4820.589 

4951.455 

572.725 

567.135 

561.089 

554.599 

547.684 

3866.390 

3946.783 

4027.195 

4107.872 

4188.772 

−49.257 

−49.084 

−48.920 

−48.766 

−48.621 

4600 

4700 

4800 

4900 

5000 

1310.012 

1310.844 

1311.625 

1312.361 

1313.055 

3431.940 

3460.123 

3487.729 

3514.781 

3541.301 

2327.068 

2350.877 

2374.274 

2397.275 

2419.891 

5082.413 

5213.456 

5344.580 

5475.780 

5607.051 

540.275 

532.394 

524.099 

515.295 

506.103 

4269.849 

4350.940 

4432.343 

4513.744 

4595.572 

−48.485 

−48.354 

−48.233 

−48.116 

−48.009 

1302
 
3.643. Dibenzo[rs,vwx]naphtho[2,1,8,7-klmn]hexaphene
 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 117726-81-5 

Point Group: C1 

Length: 18.04 Å 

Width: 11.62 Å 

Breadth: 5.004 Å 

L/B Ratio: 1.552 

Cartesian coordinates:

C -1.2391 -0.6797 -0.0840 C 4.9481 -2.4674 0.3849 H 0.3596 2.9417 -0.9730

C -0.6446 -1.9471 -0.2370 C 5.7474 -1.3603 0.4974 H 1.8785 4.8571 -1.1102

C 0.7587 -2.0647 -0.1593 C 1.3879 -3.3560 -0.1383 H 4.2780 4.6291 -0.4899

C 1.5571 -0.8998 -0.0831 C 2.7249 -3.4912 0.0264 H 6.1510 3.2224 0.1951

C 0.9693 0.3908 -0.1084 C -2.6735 -0.5745 -0.0478 H 7.0985 0.9660 0.6288

C -0.4329 0.4863 0.0370 C -3.4813 -1.7372 -0.2496 H 6.8234 -1.4647 0.6779

C 2.9798 -1.0582 0.0671 C -2.8287 -3.0075 -0.4550 H 5.3757 -3.4731 0.4694

C 3.8177 0.0864 0.1507 C -1.4837 -3.1037 -0.4360 H 3.1945 -4.4807 0.0619

C 3.2539 1.3866 -0.0546 C -3.2891 0.6586 0.1903 H 0.7431 -4.2413 -0.2481

C 1.8572 1.5439 -0.2730 C -4.7132 0.7597 0.2105 H -0.9851 -4.0752 -0.5738

C 4.1171 2.5007 -0.1023 C -5.4915 -0.3956 -0.0138 H -3.4578 -3.8901 -0.6182

C 3.6076 3.7631 -0.4556 C -4.8567 -1.6403 -0.2389 H -5.4750 -2.5319 -0.4021

C 2.2753 3.8895 -0.7849 C -6.9110 -0.2936 -0.0039 H -7.5056 -1.1968 -0.1821

C 1.4129 2.7922 -0.6990 C -7.5174 0.9107 0.2245 H -8.6091 0.9933 0.2320

C 5.1957 -0.0633 0.3651 C -6.7388 2.0691 0.4562 H -7.2446 3.0226 0.6404

C 6.0320 1.0996 0.4146 C -5.3731 1.9960 0.4502 H -4.7521 2.8866 0.6316

C 5.5139 2.3306 0.1806 C -1.1097 1.7135 0.3599 H -2.9580 2.7480 0.6861

C 3.5564 -2.3325 0.1597 C -2.4588 1.7996 0.4328 H -0.5054 2.6065 0.5717

1303
 
Table 3.643: Table of thermodynamic data 

Dibenzo[rs,vwx]naphtho[2,1,8,7-klmn]hexaphene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

131.605 

275.384 

357.233 

S ◦

0.0 

379.246 

512.323 

582.518 

− G◦−H◦(298 K) 

T

∞

928.634 

686.912 

658.970 

H◦(T) − H◦(Tr) 

−62.686 

−54.939 

−34.918 

−19.113 

Δf H◦

574.472 

604.421 

588.460 

581.045 

Δf G◦

574.472 

660.578 

723.128 

757.651 

log Kf

∞

−345.043 

−188.858 

−158.299 

298.15 436.402 652.230 652.230 0.000 574.472 792.279 −138.801 

300 

350 

400 

450 

500 

439.401 

518.175 

591.187 

657.342 

716.483 

654.939 

728.650 

802.682 

876.202 

948.581 

652.238 

657.880 

671.355 

690.039 

712.286 

0.810 

24.770 

52.531 

83.774 

118.148 

574.229 

568.192 

562.968 

558.453 

554.542 

793.628 

830.687 

868.540 

907.013 

945.984 

−138.180 

−123.971 

−113.417 

−105.281 

−98.824 

600 

700 

800 

900 

1000 

815.579 

893.716 

956.097 

1006.666 

1048.223 

1088.333 

1220.156 

1343.718 

1459.350 

1567.633 

763.417 

819.348 

877.257 

935.581 

993.430 

194.949 

280.566 

373.169 

471.392 

574.203 

548.174 

543.520 

540.391 

538.588 

537.935 

1024.903 

1104.757 

1185.151 

1265.847 

1346.697 

−89.224 

−82.436 

−77.381 

−73.466 

−70.343 

1100 

1200 

1300 

1400 

1500 

1082.761 

1111.731 

1136.219 

1157.063 

1174.915 

1669.209 

1764.699 

1854.679 

1939.665 

2020.118 

1050.296 

1105.891 

1160.063 

1212.742 

1263.909 

680.804 

790.570 

903.001 

1017.692 

1134.314 

538.201 

539.229 

540.807 

542.782 

545.068 

1427.581 

1508.381 

1589.086 

1669.659 

1750.083 

−67.789 

−65.657 

−63.849 

−62.294 

−60.942 

1600 

1700 

1800 

1900 

2000 

1190.293 

1203.611 

1215.205 

1225.346 

1234.259 

2096.449 

2169.019 

2238.151 

2304.132 

2367.215 

1313.578 

1361.781 

1408.564 

1453.976 

1498.072 

1252.593 

1372.304 

1493.258 

1615.296 

1738.286 

547.508 

550.021 

552.517 

554.963 

557.299 

1830.335 

1910.403 

1990.405 

2070.201 

2149.905 

−59.753 

−58.698 

−57.759 

−56.913 

−56.149 

2100 

2200 

2300 

2400 

2500 

1242.124 

1249.096 

1255.299 

1260.839 

1265.804 

2427.629 

2485.577 

2541.241 

2594.785 

2646.358 

1540.908 

1582.540 

1623.020 

1662.402 

1700.735 

1862.113 

1986.681 

2111.907 

2237.719 

2364.055 

559.428 

561.353 

563.072 

564.495 

565.641 

2229.478 

2308.957 

2388.355 

2467.618 

2546.975 

−55.454 

−54.820 

−54.240 

−53.705 

−53.215 

2600 

2700 

2800 

2900 

3000 

1270.270 

1274.299 

1277.945 

1281.254 

1284.265 

2696.092 

2744.109 

2790.519 

2835.423 

2878.911 

1738.068 

1774.444 

1809.908 

1844.501 

1878.260 

2490.863 

2618.095 

2745.710 

2873.673 

3001.951 

566.467 

566.979 

567.145 

566.930 

566.391 

2626.141 

2705.379 

2784.627 

2863.809 

2943.040 

−52.759 

−52.338 

−51.947 

−51.582 

−51.242 

3100 

3200 

3300 

3400 

3500 

1287.013 

1289.526 

1291.831 

1293.949 

1295.899 

2921.067 

2961.968 

3001.685 

3040.282 

3077.819 

1911.223 

1943.423 

1974.892 

2005.662 

2035.762 

3130.517 

3259.346 

3388.415 

3517.706 

3647.199 

565.429 

564.100 

562.381 

560.236 

557.672 

3022.191 

3101.478 

3180.865 

3260.193 

3339.568 

−50.923 

−50.625 

−50.348 

−50.086 

−49.839 

3600 

3700 

3800 

3900 

4000 

1297.699 

1299.363 

1300.905 

1302.335 

1303.666 

3114.351 

3149.929 

3184.602 

3218.412 

3251.402 

2065.217 

2094.055 

2122.300 

2149.973 

2177.098 

3776.880 

3906.735 

4036.749 

4166.912 

4297.213 

554.720 

551.339 

547.496 

543.244 

538.563 

3419.140 

3498.816 

3578.517 

3658.251 

3738.285 

−49.609 

−49.393 

−49.189 

−48.996 

−48.816 

4100 

4200 

4300 

4400 

4500 

1304.904 

1306.059 

1307.138 

1308.147 

1309.093 

3283.608 

3315.067 

3345.812 

3375.874 

3405.283 

2203.695 

2229.783 

2255.381 

2280.507 

2305.176 

4427.642 

4558.191 

4688.851 

4819.616 

4950.479 

533.407 

527.813 

521.763 

515.269 

508.351 

3818.344 

3898.523 

3978.723 

4059.187 

4139.875 

−48.645 

−48.484 

−48.331 

−48.188 

−48.053 

4600 

4700 

4800 

4900 

5000 

1309.979 

1310.812 

1311.595 

1312.333 

1313.027 

3434.065 

3462.246 

3489.852 

3516.904 

3543.423 

2329.406 

2353.210 

2376.603 

2399.600 

2422.212 

5081.433 

5212.473 

5343.593 

5474.790 

5606.059 

500.939 

493.055 

484.756 

475.949 

466.755 

4220.739 

4301.617 

4382.808 

4463.997 

4545.613 

−47.927 

−47.806 

−47.694 

−47.586 

−47.487 

1304
 
3.644. Benzo[rst]pyreno[1,10,9-cde]pentaphene
 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 117740-28-0 

Point Group: C1 

Length: 18.36 Å 

Width: 11.84 Å 

Breadth: 5.054 Å 

L/B Ratio: 1.551 

Cartesian coordinates:

C 6.7478 -1.3102 0.2116 C -2.1694 -1.5115 -0.2279 H -0.9175 -3.1633 -0.8481

C 5.3772 -0.9417 0.1835 C -3.5239 -1.1071 -0.0605 H -2.7429 -4.7880 -1.0097

C 5.0243 0.3999 -0.0635 C -3.8587 0.2753 0.1047 H -5.0846 -4.1310 -0.4805

C 6.0550 1.3510 -0.2750 C -2.8299 1.2570 0.0322 H -6.7027 -2.4048 0.1135

C 7.3723 0.9746 -0.2435 C -4.5660 -2.0541 -0.1209 H -7.2544 -0.0088 0.4798

C 7.7228 -0.3705 0.0017 C -4.2737 -3.3953 -0.4364 H -6.5635 2.3351 0.5049

C 3.6382 0.7698 -0.0968 C -2.9761 -3.7590 -0.7158 H -4.7837 4.0591 0.3170

C 2.6497 -0.2025 0.1017 C -1.9370 -2.8254 -0.6168 H -2.4463 4.6632 -0.0221

C 3.0363 -1.5554 0.3703 C -5.1935 0.6658 0.2687 H -0.0629 3.9905 -0.2407

C 4.3619 -1.9107 0.4074 C -6.2212 -0.3305 0.3061 H 1.6260 3.5143 -0.5023

C 1.2602 0.1477 0.0388 C -5.9189 -1.6385 0.1089 H 4.0355 2.8704 -0.4835

C 0.9061 1.4917 -0.1566 C -3.1788 2.6144 0.0865 H 4.6549 -2.9476 0.6140

C 1.9304 2.4686 -0.3438 C -4.5366 2.9926 0.2619 H 2.2940 -3.5326 0.9224

C 3.2443 2.1211 -0.3273 C -5.5163 2.0449 0.3629 H -0.0747 -2.9440 0.7429

C 0.2484 -0.8600 0.1511 C -0.8575 3.2345 -0.1462 H 5.7669 2.3963 -0.4649

C -1.0948 -0.5298 -0.0503 C -2.1587 3.6057 -0.0307 H 8.1644 1.7123 -0.4080

C -1.4555 0.8566 -0.0710 C 0.6923 -2.1888 0.5206 H 8.7807 -0.6519 0.0224

C -0.4719 1.8572 -0.1334 C 1.9925 -2.5209 0.6261 H 7.0111 -2.3565 0.4037

1305
 
Table 3.644: Table of thermodynamic data as a function of temperature for Benzo[rst]pyreno[1,10,9­

cde]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −62.846 572.044 572.044 ∞

100 132.163 381.907 932.080 −55.017 601.915 657.805 −343.595 

200 275.759 515.294 690.057 −34.953 585.997 720.071 −188.059 

250 357.583 585.570 662.089 −19.130 578.600 754.444 −157.629 

298.15 436.742 655.343 655.343 0.000 572.044 788.923 −138.213 

300 439.741 658.054 655.351 0.811 571.802 790.267 −137.595 

350 518.508 731.817 660.997 24.787 565.781 827.168 −123.446 

400 591.511 805.893 674.481 52.565 560.574 864.862 −112.937 

450 657.654 879.451 693.177 83.823 556.075 903.174 −104.835 

500 716.780 951.862 715.436 118.213 552.179 941.980 −98.406 

600 815.841 1091.665 766.594 195.043 545.839 1020.569 −88.847 

700 893.943 1223.525 822.550 280.683 541.210 1100.088 −82.088 

800 956.291 1347.115 880.481 373.307 538.101 1180.143 −77.054 

900 1006.833 1462.769 938.826 471.549 536.317 1260.498 −73.156 

1000 1048.368 1571.068 996.693 574.375 535.679 1341.006 −70.046 

1100 1082.887 1672.657 1053.575 680.989 535.958 1421.546 −67.502 

1200 1111.840 1768.157 1109.185 790.767 536.998 1502.000 −65.379 

1300 1136.316 1858.145 1163.370 903.208 538.586 1582.360 −63.579 

1400 1157.148 1943.138 1216.060 1017.909 540.571 1662.585 −62.031 

1500 1174.991 2023.597 1267.238 1134.538 542.864 1742.662 −60.684 

1600 1190.361 2099.932 1316.917 1252.825 545.312 1822.566 −59.499 

1700 1203.672 2172.506 1365.128 1372.542 547.831 1902.285 −58.449 

1800 1215.260 2241.642 1411.918 1493.502 550.333 1981.938 −57.513 

1900 1225.397 2307.625 1457.338 1615.546 552.785 2061.385 −56.670 

2000 1234.304 2370.711 1501.441 1738.540 555.125 2140.739 −55.909 

2100 1242.166 2431.127 1544.283 1862.372 557.259 2219.963 −55.217 

2200 1249.134 2489.077 1585.920 1986.944 559.188 2299.091 −54.586 

2300 1255.334 2544.742 1626.406 2112.173 560.910 2378.139 −54.008 

2400 1260.872 2598.288 1665.793 2237.988 562.336 2457.052 −53.475 

2500 1265.835 2649.862 1704.130 2364.328 563.486 2536.059 −52.987 

2600 1270.298 2699.597 1741.467 2491.139 564.315 2614.875 −52.532 

2700 1274.325 2747.615 1777.847 2618.373 564.829 2693.762 −52.113 

2800 1277.969 2794.027 1813.315 2745.991 564.998 2772.659 −51.724 

2900 1281.277 2838.931 1847.911 2873.956 564.785 2851.491 −51.360 

3000 1284.287 2882.420 1881.674 3002.236 564.248 2930.371 −51.021 

3100 1287.033 2924.577 1914.640 3130.804 563.288 3009.171 −50.703 

3200 1289.545 2965.478 1946.842 3259.635 561.961 3088.107 −50.407 

3300 1291.849 3005.196 1978.315 3388.707 560.245 3167.143 −50.131 

3400 1293.965 3043.793 2009.088 3517.999 558.101 3246.120 −49.870 

3500 1295.915 3081.330 2039.189 3647.494 555.539 3325.144 −49.624 

3600 1297.714 3117.863 2068.647 3777.177 552.589 3404.365 −49.395 

3700 1299.377 3153.442 2097.487 3907.032 549.208 3483.689 −49.180 

3800 1300.918 3188.115 2125.734 4037.048 545.367 3563.039 −48.976 

3900 1302.348 3221.926 2153.410 4167.212 541.116 3642.421 −48.784 

4000 1303.678 3254.915 2180.537 4297.514 536.436 3722.104 −48.605 

4100 1304.916 3287.122 2207.135 4427.945 531.282 3801.812 −48.435 

4200 1306.070 3318.581 2233.225 4558.495 525.689 3881.640 −48.274 

4300 1307.149 3349.326 2258.825 4689.156 519.640 3961.488 −48.122 

4400 1308.158 3379.389 2283.952 4819.922 513.147 4041.601 −47.979 

4500 1309.103 3408.797 2308.623 4950.786 506.230 4121.937 −47.845 

4600 1309.989 3437.580 2332.854 5081.741 498.819 4202.450 −47.719 

4700 1310.821 3465.762 2356.659 5212.782 490.936 4282.977 −47.599 

4800 1311.604 3493.367 2380.054 5343.903 482.638 4363.816 −47.487 

4900 1312.341 3520.419 2403.052 5475.101 473.832 4444.653 −47.380 

5000 1313.035 3546.939 2425.665 5606.370 464.638 4525.917 −47.281 

1306
 
3.645. Anthra[2,3-a]coronene
 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 5869-17-0 

Point Group: C2v 

Length: 18.99 Å 

Width: 11.66 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.629 

Cartesian coordinates:

C 0.2724 2.8479 0.0000 C 0.2384 -1.4339 0.0000 H -0.6841 3.3932 0.0000

C 1.4620 3.5324 0.0000 C 1.4401 -0.7229 0.0000 H 1.4724 4.6283 0.0000

C 2.6891 2.8318 0.0000 C 1.4400 0.7231 0.0000 H 6.0764 3.3719 0.0000

C 2.6757 1.4261 0.0000 C 0.2382 1.4340 0.0000 H 3.9297 4.6202 0.0000

C 5.1175 2.8410 0.0000 C -1.0308 -0.7183 0.0000 H 7.2971 -1.2406 0.0000

C 3.9422 3.5242 0.0000 C -1.0309 0.7182 0.0000 H 7.2970 1.2416 0.0000

C 5.1322 1.4101 0.0000 C -2.2282 1.3969 0.0000 H 3.9303 -4.6196 0.0000

C 3.9173 0.7122 0.0000 C -2.2280 -1.3972 0.0000 H 6.0769 -3.3710 0.0000

C 6.3530 -0.6838 0.0000 C -3.4713 -0.7105 0.0000 H -0.6837 -3.3932 0.0000

C 6.3530 0.6847 0.0000 C -3.4714 0.7101 0.0000 H 1.4730 -4.6281 0.0000

C 5.1324 -1.4094 0.0000 C -4.6912 1.4049 0.0000 H -2.2297 2.4990 0.0000

C 3.9174 -0.7116 0.0000 C -4.6910 -1.4056 0.0000 H -2.2293 -2.4993 0.0000

C 3.9427 -3.5236 0.0000 C -5.8976 -0.7132 0.0000 H -4.6891 2.5018 0.0000

C 5.1179 -2.8404 0.0000 C -5.8977 0.7124 0.0000 H -4.6887 -2.5025 0.0000

C 2.6894 -2.8314 0.0000 C -7.1558 1.4045 0.0000 H -7.1459 2.5004 0.0000

C 2.6759 -1.4257 0.0000 C -8.3248 0.7133 0.0000 H -9.2865 1.2365 0.0000

C 0.2728 -2.8479 0.0000 C -8.3247 -0.7145 0.0000 H -9.2863 -1.2379 0.0000

C 1.4624 -3.5322 0.0000 C -7.1556 -1.4056 0.0000 H -7.1455 -2.5014 0.0000

1307
 
Table 3.645: Table of thermodynamic data as a function of temperature for Anthra[2,3-a]coronene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −62.679 541.801 541.801 ∞

100 131.794 375.974 924.593 −54.862 571.827 628.311 −328.189 

200 274.918 508.897 683.231 −34.867 555.840 691.193 −180.517 

250 356.713 578.982 655.329 −19.087 548.400 725.891 −151.663 

298.15 435.825 648.598 648.598 0.000 541.801 760.691 −133.267 

300 438.821 651.303 648.606 0.809 541.557 762.047 −132.681 

350 517.525 724.920 654.240 24.738 535.489 799.290 −119.285 

400 590.476 798.860 667.698 52.465 530.231 837.331 −109.342 

450 656.596 872.295 686.359 83.671 525.680 875.998 −101.681 

500 715.731 944.595 708.579 118.008 521.731 915.166 −95.605 

600 814.882 1084.213 759.652 194.736 515.290 994.491 −86.576 

700 893.124 1215.936 815.525 280.288 510.572 1074.762 −80.198 

800 955.622 1339.427 873.379 372.838 507.389 1155.582 −75.450 

900 1006.301 1455.009 931.654 471.020 505.544 1236.709 −71.775 

1000 1047.951 1563.259 989.461 573.798 504.859 1317.996 −68.844 

1100 1082.564 1664.812 1046.289 680.376 505.102 1399.318 −66.447 

1200 1111.592 1760.288 1101.851 790.125 506.113 1480.558 −64.446 

1300 1136.125 1850.259 1155.994 902.545 507.679 1561.706 −62.749 

1400 1157.003 1935.239 1208.647 1017.229 509.647 1642.720 −61.289 

1500 1174.881 2015.689 1259.792 1133.845 511.928 1723.587 −60.019 

1600 1190.278 2092.018 1309.442 1252.122 514.366 1804.283 −58.903 

1700 1203.610 2164.588 1357.628 1371.832 516.878 1884.794 −57.911 

1800 1215.214 2233.720 1404.394 1492.787 519.374 1965.239 −57.029 

1900 1225.363 2299.701 1449.793 1614.827 521.822 2045.477 −56.233 

2000 1234.281 2362.786 1493.877 1737.818 524.160 2125.624 −55.514 

2100 1242.151 2423.201 1536.702 1861.648 526.292 2205.641 −54.861 

2200 1249.125 2481.150 1578.323 1986.219 528.219 2285.562 −54.265 

2300 1255.329 2536.815 1618.795 2111.447 529.941 2365.402 −53.719 

2400 1260.870 2590.361 1658.168 2237.262 531.367 2445.108 −53.215 

2500 1265.836 2641.935 1696.494 2363.602 532.517 2524.908 −52.754 

2600 1270.302 2691.670 1733.819 2490.413 533.346 2604.516 −52.324 

2700 1274.331 2739.689 1770.189 2617.648 533.861 2684.196 −51.928 

2800 1277.976 2786.100 1805.648 2745.266 534.030 2763.886 −51.560 

2900 1281.285 2831.004 1840.235 2873.232 533.818 2843.510 −51.216 

3000 1284.295 2874.493 1873.989 3001.513 533.282 2923.183 −50.896 

3100 1287.042 2916.651 1906.947 3130.082 532.323 3002.776 −50.595 

3200 1289.555 2957.553 1939.142 3258.914 530.997 3082.504 −50.316 

3300 1291.858 2997.270 1970.608 3387.986 529.281 3162.333 −50.055 

3400 1293.975 3035.868 2001.374 3517.279 527.138 3242.102 −49.808 

3500 1295.925 3073.406 2031.470 3646.776 524.577 3321.918 −49.576 

3600 1297.724 3109.939 2060.922 3776.459 521.628 3401.932 −49.360 

3700 1299.387 3145.518 2089.757 3906.316 518.249 3482.049 −49.157 

3800 1300.928 3180.191 2117.998 4036.333 514.408 3562.191 −48.965 

3900 1302.358 3214.002 2145.669 4166.498 510.159 3642.366 −48.783 

4000 1303.687 3246.992 2172.792 4296.801 505.480 3722.840 −48.614 

4100 1304.925 3279.199 2199.386 4427.232 500.326 3803.341 −48.454 

4200 1306.080 3310.658 2225.472 4557.783 494.734 3883.961 −48.303 

4300 1307.158 3341.404 2251.067 4688.446 488.686 3964.601 −48.159 

4400 1308.166 3371.466 2276.191 4819.212 482.194 4045.507 −48.025 

4500 1309.111 3400.875 2300.858 4950.077 475.278 4126.635 −47.900 

4600 1309.997 3429.658 2325.086 5081.033 467.867 4207.940 −47.782 

4700 1310.829 3457.840 2348.888 5212.074 459.985 4289.259 −47.669 

4800 1311.612 3485.446 2372.280 5343.197 451.689 4370.890 −47.564 

4900 1312.349 3512.498 2395.274 5474.395 442.883 4452.520 −47.463 

5000 1313.043 3539.018 2417.885 5605.665 433.690 4534.576 −47.371 

1308
 
3.646. Dibenzo[ij,rst]phenanthro[9,10,1,2-defg]pentaphene
 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 313-65-5 

Point Group: C2h 

Length: 18.06 Å 

Width: 10.41 Å 

Breadth: 3.890 Å 

L/B Ratio: 1.735 

Cartesian coordinates:

C 4.1607 2.6835 0.0000 C 5.1449 -2.1231 0.0000 H 5.2423 2.8881 0.0000

C 3.2513 3.7305 0.0000 C 6.5010 -1.8654 0.0000 H 3.6087 4.7655 0.0000

C 1.8882 3.4688 0.0000 C 6.9605 -0.5445 0.0000 H 1.1654 4.2988 0.0000

C 3.7204 1.3556 0.0000 C 6.0570 0.4992 0.0000 H 0.5831 -3.9612 0.0000

C 2.7817 -1.3437 0.0000 C -1.4143 -2.1535 0.0000 H 3.0258 -3.4925 0.0000

C 0.9484 -2.9227 0.0000 C -4.1607 -2.6835 0.0000 H -0.5831 3.9612 0.0000

C 2.3017 -2.6632 0.0000 C -3.2513 -3.7305 0.0000 H -3.0257 3.4925 0.0000

C 0.0136 -1.8747 0.0000 C -1.8883 -3.4688 0.0000 H 4.7754 -3.1600 0.0000

C -0.9483 2.9226 0.0000 C -2.3354 -1.0836 0.0000 H 7.2188 -2.6920 0.0000

C -2.3017 2.6632 0.0000 C -1.8633 0.2795 0.0000 H 8.0364 -0.3418 0.0000

C 2.3354 1.0836 0.0000 C -2.7817 1.3437 0.0000 H 6.4104 1.5417 0.0000

C 1.4143 2.1535 0.0000 C -3.7204 -1.3556 0.0000 H -5.2423 -2.8881 0.0000

C -0.0136 1.8746 0.0000 C -4.6716 -0.2549 0.0000 H -3.6088 -4.7655 0.0000

C -0.4715 0.5466 0.0000 C -4.2099 1.0716 0.0000 H -1.1654 -4.2989 0.0000

C 0.4715 -0.5466 0.0000 C -5.1449 2.1231 0.0000 H -4.7754 3.1600 0.0000

C 1.8633 -0.2795 0.0000 C -6.5010 1.8654 0.0000 H -7.2188 2.6921 0.0000

C 4.6715 0.2549 0.0000 C -6.9605 0.5446 0.0000 H -8.0364 0.3419 0.0000

C 4.2099 -1.0716 0.0000 C -6.0570 -0.4991 0.0000 H -6.4105 -1.5416 0.0000

1309
 
Table 3.646: Table of thermodynamic data 

Dibenzo[ij,rst]phenanthro[9,10,1,2-defg]pentaphene. 

as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

137.645 

276.864 

357.221 

S ◦

0.0 

396.028 

531.835 

602.187 

− G◦−H◦(298 K) 

T

∞

949.203 

706.482 

678.550 

H◦(T) − H◦(Tr) 

−63.798 

−55.318 

−34.929 

−19.091 

Δf H◦

537.488 

567.058 

551.464 

544.083 

Δf G◦

537.488 

621.537 

682.229 

715.772 

log Kf

∞

−324.651 

−178.176 

−149.549 

298.15 435.573 671.820 671.820 0.000 537.488 749.454 −131.299 

300 

350 

400 

450 

500 

438.550 

516.936 

589.816 

655.967 

715.159 

674.523 

748.070 

821.925 

895.283 

967.520 

671.828 

677.457 

690.901 

709.543 

731.740 

0.809 

24.714 

52.410 

83.583 

117.890 

537.243 

531.152 

525.862 

521.279 

517.300 

750.767 

786.850 

823.737 

861.252 

899.272 

−130.717 

−117.429 

−107.567 

−99.970 

−93.944 

600 

700 

800 

900 

1000 

814.386 

892.625 

955.074 

1005.694 

1047.296 

1107.042 

1238.689 

1362.110 

1477.625 

1585.808 

782.765 

838.592 

896.403 

954.636 

1012.403 

194.566 

280.068 

372.566 

470.690 

573.405 

510.806 

506.039 

502.804 

500.901 

500.153 

976.310 

1054.302 

1132.850 

1211.712 

1290.741 

−84.994 

−78.671 

−73.966 

−70.325 

−67.420 

1100 

1200 

1300 

1400 

1500 

1081.877 

1110.891 

1135.425 

1156.314 

1174.211 

1687.297 

1782.713 

1872.627 

1957.556 

2037.959 

1069.192 

1124.716 

1178.823 

1231.442 

1282.554 

679.916 

789.595 

901.945 

1016.559 

1133.108 

500.328 

501.270 

502.766 

504.665 

506.878 

1369.811 

1448.806 

1527.714 

1606.494 

1685.132 

−65.046 

−63.064 

−61.383 

−59.938 

−58.680 

1600 

1700 

1800 

1900 

2000 

1189.633 

1202.993 

1214.626 

1224.805 

1233.751 

2114.245 

2186.777 

2255.875 

2321.825 

2384.882 

1332.171 

1380.326 

1427.064 

1472.434 

1516.492 

1251.319 

1370.966 

1491.860 

1613.843 

1736.780 

509.250 

511.698 

514.135 

516.525 

518.808 

1763.602 

1841.893 

1920.120 

1998.145 

2076.081 

−57.575 

−56.593 

−55.719 

−54.932 

−54.221 

2100 

2200 

2300 

2400 

2500 

1241.649 

1248.651 

1254.881 

1260.447 

1265.436 

2445.272 

2503.198 

2558.843 

2612.370 

2663.927 

1559.292 

1600.889 

1641.337 

1680.689 

1718.994 

1860.558 

1985.080 

2110.262 

2236.034 

2362.333 

520.889 

522.767 

524.443 

525.825 

526.934 

2153.889 

2231.604 

2309.241 

2386.745 

2464.345 

−53.574 

−52.984 

−52.443 

−51.945 

−51.489 

2600 

2700 

2800 

2900 

3000 

1269.923 

1273.972 

1277.636 

1280.963 

1283.990 

2713.647 

2761.651 

2808.050 

2852.943 

2896.421 

1756.299 

1792.650 

1828.091 

1862.661 

1896.399 

2489.104 

2616.303 

2743.886 

2871.819 

3000.069 

527.724 

528.202 

528.337 

528.091 

527.524 

2541.754 

2619.238 

2696.732 

2774.161 

2851.641 

−51.063 

−50.671 

−50.307 

−49.967 

−49.650 

3100 

3200 

3300 

3400 

3500 

1286.752 

1289.279 

1291.596 

1293.726 

1295.687 

2938.569 

2979.462 

3019.171 

3057.761 

3095.292 

1929.341 

1961.521 

1992.972 

2023.725 

2053.807 

3128.608 

3257.411 

3386.457 

3515.724 

3645.196 

526.535 

525.181 

523.438 

521.270 

518.685 

2929.042 

3006.579 

3084.217 

3161.797 

3239.424 

−49.353 

−49.076 

−48.818 

−48.574 

−48.345 

3600 

3700 

3800 

3900 

4000 

1297.497 

1299.171 

1300.722 

1302.161 

1303.499 

3131.818 

3167.392 

3202.059 

3235.865 

3268.850 

2083.247 

2112.070 

2140.299 

2167.959 

2195.071 

3774.857 

3904.691 

4034.687 

4164.832 

4295.115 

515.712 

512.311 

508.449 

504.179 

499.481 

3317.249 

3395.178 

3473.133 

3551.121 

3629.410 

−48.131 

−47.930 

−47.741 

−47.561 

−47.394 

4100 

4200 

4300 

4400 

4500 

1304.744 

1305.906 

1306.992 

1308.007 

1308.958 

3301.052 

3332.507 

3363.249 

3393.308 

3422.713 

2221.655 

2247.731 

2273.317 

2298.431 

2323.089 

4425.528 

4556.062 

4686.707 

4817.458 

4948.306 

494.309 

488.699 

482.635 

476.126 

469.194 

3707.725 

3786.160 

3864.616 

3943.337 

4022.281 

−47.236 

−47.087 

−46.945 

−46.812 

−46.688 

4600 

4700 

4800 

4900 

5000 

1309.850 

1310.688 

1311.476 

1312.218 

1312.917 

3451.492 

3479.671 

3507.274 

3534.324 

3560.841 

2347.308 

2371.102 

2394.486 

2417.473 

2440.076 

5079.247 

5210.275 

5341.383 

5472.568 

5603.825 

461.769 

453.872 

445.562 

436.743 

427.537 

4101.402 

4180.538 

4259.987 

4339.433 

4419.307 

−46.572 

−46.461 

−46.357 

−46.258 

−46.167 

1310
 
3.647. Benzo[rst]dinaphtho[8,1,2-cde:2'

,1',8'-klm]pentaphene
 

Formula: C36H18 

Mass: 450.528 g/mol 

CAS Number: 56181-09-0 

Point Group: D2h 

Length: 20.12 Å 

Width: 9.199 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.188 

Cartesian coordinates:

C 7.0777 -1.2136 0.0000 C -1.4257 -1.2251 0.0000 H 7.6284 -2.1612 0.0000

C 7.7667 -0.0071 0.0000 C -0.6782 -2.4529 0.0000 H 8.8619 -0.0080 0.0000

C 7.0798 1.2007 0.0000 C 0.6736 -2.4542 0.0000 H 7.6324 2.1471 0.0000

C 5.6817 1.2161 0.0000 C 1.4235 -1.2278 0.0000 H 5.5083 3.3908 0.0000

C 4.9436 2.4514 0.0000 C 0.7192 -0.0007 0.0000 H 3.0246 3.3949 0.0000

C 3.5913 2.4511 0.0000 C -2.8330 1.2305 0.0000 H 3.0185 -3.4005 0.0000

C 2.8352 1.2253 0.0000 C -3.5868 2.4577 0.0000 H 5.5021 -3.4009 0.0000

C 3.5339 -0.0033 0.0000 C -4.9391 2.4605 0.0000 H 1.2464 3.3957 0.0000

C 2.8330 -1.2306 0.0000 C -5.6795 1.2266 0.0000 H -1.2402 3.3980 0.0000

C 3.5868 -2.4577 0.0000 C -7.0776 1.2137 0.0000 H -1.2464 -3.3957 0.0000

C 4.9392 -2.4605 0.0000 C -7.7667 0.0071 0.0000 H 1.2402 -3.3980 0.0000

C 5.6795 -1.2265 0.0000 C -7.0799 -1.2007 0.0000 H -3.0183 3.4005 0.0000

C 4.9690 -0.0046 0.0000 C -4.9690 0.0046 0.0000 H -5.5021 3.4009 0.0000

C 1.4258 1.2251 0.0000 C -5.6817 -1.2161 0.0000 H -7.6284 2.1611 0.0000

C 0.6781 2.4529 0.0000 C -4.9437 -2.4514 0.0000 H -8.8619 0.0083 0.0000

C -0.6736 2.4541 0.0000 C -3.5913 -2.4511 0.0000 H -7.6323 -2.1471 0.0000

C -1.4235 1.2277 0.0000 C -2.8353 -1.2253 0.0000 H -5.5083 -3.3908 0.0000

C -0.7192 0.0006 0.0000 C -3.5339 0.0032 0.0000 H -3.0247 -3.3949 0.0000

1311
 
Table 3.647: Table of thermodynamic data as 

Benzo[rst]dinaphtho[8,1,2-cde:2'

,1',8'-klm]pentaphene. 

a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

133.257 

276.311 

358.071 

S ◦

0.0 

373.417 

507.336 

577.728 

− G◦−H◦(298 K) 

T

∞

924.805 

682.338 

654.335 

H◦(T) − H◦(Tr) 

−63.086 

−55.139 

−35.000 

−19.152 

Δf H◦

558.783 

588.532 

572.688 

565.317 

Δf G◦

558.783 

645.272 

708.353 

743.121 

log Kf

∞

−337.048 

−184.999 

−155.263 

298.15 437.164 647.581 647.581 0.000 558.783 777.976 −136.295 

300 

350 

400 

450 

500 

440.160 

518.859 

591.801 

657.892 

716.975 

650.295 

724.118 

798.236 

871.825 

944.259 

647.590 

653.240 

666.734 

685.442 

707.713 

0.812 

24.807 

52.601 

83.872 

118.273 

558.541 

552.540 

547.348 

542.863 

538.978 

779.334 

816.622 

854.699 

893.393 

932.581 

−135.691 

−121.872 

−111.610 

−103.700 

−97.424 

600 

700 

800 

900 

1000 

815.971 

894.026 

956.340 

1006.856 

1048.373 

1084.091 

1215.968 

1339.567 

1455.225 

1563.526 

758.894 

814.869 

872.816 

931.174 

989.053 

195.119 

280.770 

373.401 

471.646 

574.473 

532.654 

528.035 

524.933 

523.152 

522.515 

1011.928 

1092.203 

1173.014 

1254.124 

1335.386 

−88.094 

−81.499 

−76.588 

−72.786 

−69.752 

1100 

1200 

1300 

1400 

1500 

1082.879 

1111.823 

1136.293 

1157.122 

1174.962 

1665.114 

1760.613 

1850.600 

1935.591 

2016.048 

1045.944 

1101.561 

1155.752 

1208.447 

1259.629 

681.087 

790.863 

903.303 

1018.001 

1134.628 

522.795 

523.833 

525.419 

527.402 

529.692 

1416.679 

1497.888 

1579.002 

1659.982 

1740.814 

−67.271 

−65.200 

−63.444 

−61.933 

−60.619 

1600 

1700 

1800 

1900 

2000 

1190.331 

1203.642 

1215.230 

1225.367 

1234.276 

2092.381 

2164.953 

2234.087 

2300.069 

2363.153 

1309.311 

1357.526 

1404.319 

1449.741 

1493.846 

1252.911 

1372.625 

1493.582 

1615.623 

1738.615 

532.137 

534.653 

537.152 

539.601 

541.938 

1821.473 

1901.948 

1982.356 

2062.558 

2142.668 

−59.464 

−58.439 

−57.525 

−56.702 

−55.960 

2100 

2200 

2300 

2400 

2500 

1242.139 

1249.108 

1255.309 

1260.847 

1265.812 

2423.568 

2481.516 

2537.181 

2590.725 

2642.298 

1536.690 

1578.329 

1618.816 

1658.203 

1696.542 

1862.443 

1987.013 

2112.239 

2238.052 

2364.390 

544.069 

545.995 

547.715 

549.139 

550.286 

2222.648 

2302.532 

2382.336 

2462.006 

2541.769 

−55.284 

−54.668 

−54.103 

−53.583 

−53.106 

2600 

2700 

2800 

2900 

3000 

1270.276 

1274.304 

1277.949 

1281.258 

1284.268 

2692.033 

2740.050 

2786.460 

2831.364 

2874.852 

1733.880 

1770.261 

1805.730 

1840.326 

1874.090 

2491.198 

2618.430 

2746.046 

2874.009 

3002.288 

551.113 

551.625 

551.792 

551.577 

551.038 

2621.340 

2700.984 

2780.638 

2860.226 

2939.863 

−52.662 

−52.253 

−51.872 

−51.517 

−51.187 

3100 

3200 

3300 

3400 

3500 

1287.016 

1289.529 

1291.833 

1293.950 

1295.900 

2917.009 

2957.910 

2997.627 

3036.223 

3073.760 

1907.056 

1939.259 

1970.732 

2001.505 

2031.607 

3130.854 

3259.683 

3388.753 

3518.043 

3647.537 

550.077 

548.748 

547.029 

544.884 

542.321 

3019.420 

3099.113 

3178.906 

3258.640 

3338.420 

−50.876 

−50.587 

−50.317 

−50.062 

−49.822 

3600 

3700 

3800 

3900 

4000 

1297.700 

1299.364 

1300.906 

1302.336 

1303.666 

3110.293 

3145.871 

3180.544 

3214.354 

3247.343 

2061.065 

2089.906 

2118.152 

2145.829 

2172.956 

3777.218 

3907.073 

4037.087 

4167.250 

4297.551 

539.369 

535.987 

532.145 

527.893 

523.212 

3418.398 

3498.480 

3578.587 

3658.726 

3739.166 

−49.599 

−49.389 

−49.190 

−49.002 

−48.827 

4100 

4200 

4300 

4400 

4500 

1304.905 

1306.060 

1307.139 

1308.148 

1309.093 

3279.550 

3311.009 

3341.754 

3371.816 

3401.224 

2199.555 

2225.645 

2251.245 

2276.372 

2301.043 

4427.980 

4558.529 

4689.190 

4819.954 

4950.817 

518.056 

512.462 

506.412 

499.918 

493.000 

3819.631 

3900.216 

3980.822 

4061.692 

4142.786 

−48.662 

−48.505 

−48.356 

−48.217 

−48.087 

4600 

4700 

4800 

4900 

5000 

1309.980 

1310.812 

1311.595 

1312.333 

1313.027 

3430.007 

3458.188 

3485.794 

3512.846 

3539.365 

2325.274 

2349.080 

2372.475 

2395.472 

2418.086 

5081.771 

5212.811 

5343.932 

5475.129 

5606.397 

485.588 

477.704 

469.406 

460.598 

451.404 

4224.055 

4305.340 

4386.936 

4468.531 

4550.552 

−47.965 

−47.847 

−47.739 

−47.634 

−47.538 

1312
 
3.648. Tetrabenzo[a,f,k,n]perylene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 128746-59-8 

Point Group: C2 

Length: 14.50 Å 

Width: 13.98 Å 

Breadth: 5.765 Å 

L/B Ratio: 1.037 

Cartesian coordinates:

C -2.3396 -4.7907 0.3810 C 0.9292 -2.3868 -0.2315 H -5.1840 -3.5095 -1.0003

C -3.6463 -4.7561 -0.1905 C 0.9351 0.0118 0.0247 H -0.5877 -3.7187 0.9123

C -4.1688 -3.5719 -0.5916 C 0.2108 1.2532 -0.0143 H -5.0662 -1.1001 -1.0554

C -1.5781 -3.6686 0.4392 C 0.9040 2.4181 -0.2179 H -5.0822 1.2964 -0.7481

C -2.0393 -2.4011 -0.0625 C 2.3409 0.0154 0.0422 H -5.2158 3.6284 -0.1222

C -3.4102 -2.3544 -0.4732 C 3.0500 1.2406 -0.2406 H -4.1791 5.6426 0.9123

C -4.0210 -1.1407 -0.7245 C 2.3162 2.4360 -0.3587 H -1.8326 5.5497 1.7137

C -3.3223 0.0565 -0.4782 C 2.9686 3.6624 -0.6464 H -0.4481 3.5520 1.3402

C -4.0258 1.2753 -0.4526 C 4.3222 3.6958 -0.8552 H 0.4427 -3.3338 -0.5069

C -2.0131 2.3989 0.3397 C 5.0614 2.4988 -0.7993 H 0.3786 3.3813 -0.3000

C -3.4063 2.4191 0.0171 C 4.4428 1.3102 -0.5043 H 2.3718 4.5798 -0.7084

C -4.1675 3.6262 0.1978 C 2.3276 -2.4312 0.0270 H 4.8326 4.6383 -1.0774

C -3.6059 4.7218 0.7652 C 3.0264 -1.2368 0.2773 H 6.1375 2.5243 -1.0005

C -2.2479 4.6763 1.2000 C 4.3429 -1.3445 0.7860 H 5.0468 0.3929 -0.4865

C -1.4896 3.5700 0.9904 C 4.9575 -2.5664 0.9206 H 4.8809 -0.4355 1.0877

C -1.2566 -1.2313 -0.1200 C 4.2877 -3.7464 0.5503 H 5.9753 -2.6293 1.3198

C -1.9249 0.0251 -0.2078 C 2.9863 -3.6813 0.1191 H 4.8027 -4.7091 0.6288

C -1.2506 1.2519 0.0522 H -1.9691 -5.7392 0.7838 H 2.4366 -4.5940 -0.1383

C 0.2079 -1.2322 -0.0682 H -4.2148 -5.6876 -0.2746

1313
 
Table 3.648: Table of thermodynamic data as a function of temperature for Tetrabenzo[a,f,k,n]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.633 726.320 726.320 ∞

100 145.909 387.099 967.875 −58.078 758.598 824.043 −430.427 

200 290.762 530.514 713.318 −36.561 741.439 896.351 −234.098 

250 373.903 604.263 684.097 −19.958 733.426 936.006 −195.564 

298.15 454.899 677.063 677.063 0.000 726.320 975.686 −170.933 

300 457.973 679.886 677.072 0.844 726.058 977.231 −170.147 

350 538.799 756.615 682.947 25.784 719.552 1019.623 −152.167 

400 613.742 833.529 696.965 54.625 713.951 1062.871 −138.794 

450 681.607 909.807 716.386 87.040 709.147 1106.781 −128.469 

500 742.236 984.822 739.491 122.665 705.025 1151.215 −120.264 

600 843.786 1129.494 792.545 202.170 698.432 1241.110 −108.046 

700 923.940 1265.821 850.521 290.710 693.764 1331.959 −99.390 

800 988.094 1393.537 910.504 386.426 690.794 1423.337 −92.932 

900 1040.278 1513.032 970.886 487.931 689.299 1514.990 −87.926 

1000 1083.319 1624.934 1030.756 594.178 689.078 1606.755 −83.927 

1100 1119.212 1729.919 1089.595 704.357 689.883 1698.505 −80.654 

1200 1149.413 1828.635 1147.110 817.831 691.541 1790.118 −77.920 

1300 1175.013 1921.676 1203.148 934.087 693.823 1881.581 −75.601 

1400 1196.854 2009.574 1257.639 1052.708 696.564 1972.855 −73.607 

1500 1215.598 2092.804 1310.568 1173.354 699.666 2063.923 −71.871 

1600 1231.773 2171.786 1361.947 1295.743 702.964 2154.763 −70.344 

1700 1245.802 2246.892 1411.811 1419.638 706.367 2245.363 −68.990 

1800 1258.031 2318.454 1460.208 1544.843 709.781 2335.846 −67.783 

1900 1268.740 2386.766 1507.190 1671.193 713.167 2426.071 −66.696 

2000 1278.159 2452.088 1552.814 1798.548 716.458 2516.153 −65.714 

2100 1286.480 2514.655 1597.137 1926.788 719.554 2606.057 −64.821 

2200 1293.860 2574.676 1640.216 2055.813 722.457 2695.821 −64.006 

2300 1300.431 2632.338 1682.106 2185.534 725.159 2785.458 −63.258 

2400 1306.303 2687.810 1722.862 2315.876 727.572 2874.918 −62.570 

2500 1311.569 2741.245 1762.535 2446.774 729.710 2964.432 −61.937 

2600 1316.307 2792.780 1801.175 2578.172 731.528 3053.714 −61.349 

2700 1320.583 2842.539 1838.828 2710.020 733.032 3143.028 −60.804 

2800 1324.454 2890.637 1875.538 2842.275 734.189 3232.319 −60.298 

2900 1327.968 2937.176 1911.348 2974.899 734.961 3321.507 −59.826 

3000 1331.168 2982.251 1946.298 3107.858 735.406 3410.708 −59.384 

3100 1334.088 3025.948 1980.424 3241.123 735.423 3499.799 −58.970 

3200 1336.759 3068.346 2013.762 3374.667 735.067 3588.994 −58.583 

3300 1339.210 3109.518 2046.346 3508.468 734.315 3678.257 −58.221 

3400 1341.462 3149.532 2078.207 3642.503 733.131 3767.435 −57.878 

3500 1343.536 3188.448 2109.375 3776.754 731.520 3856.629 −57.556 

3600 1345.451 3226.323 2139.878 3911.205 729.513 3945.992 −57.254 

3700 1347.222 3263.212 2169.742 4045.839 727.067 4035.437 −56.969 

3800 1348.862 3299.162 2198.992 4180.645 724.150 4124.877 −56.699 

3900 1350.385 3334.219 2227.653 4315.608 720.816 4214.329 −56.443 

4000 1351.801 3368.426 2255.747 4450.718 717.042 4304.057 −56.204 

4100 1353.119 3401.822 2283.294 4585.965 712.783 4393.787 −55.976 

4200 1354.349 3434.444 2310.315 4721.339 708.075 4483.615 −55.761 

4300 1355.498 3466.326 2336.830 4856.832 702.900 4573.442 −55.555 

4400 1356.572 3497.501 2362.856 4992.436 697.270 4663.515 −55.362 

4500 1357.579 3527.998 2388.410 5128.144 691.204 4753.795 −55.179 

4600 1358.523 3557.847 2413.510 5263.950 684.634 4844.227 −55.007 

4700 1359.410 3587.073 2438.169 5399.847 677.579 4934.656 −54.841 

4800 1360.245 3615.702 2462.404 5535.830 670.100 5025.380 −54.686 

4900 1361.030 3643.757 2486.228 5671.894 662.100 5116.086 −54.537 

5000 1361.770 3671.261 2509.654 5808.034 653.702 5207.206 −54.398 

1314
 
3.649. Tetrabenzo[a,e,j,o]perylene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 128721-01-7 

Point Group: C1 

Length: 15.03 Å 

Width: 13.47 Å 

Breadth: 6.510 Å 

L/B Ratio: 1.116 

Cartesian coordinates:

C 2.5247 -4.1975 0.5333 C -4.2878 2.8596 0.6693 H -4.5929 3.8874 0.4423

C 2.1467 -2.8630 0.2945 C -5.1257 2.0023 1.3045 H -3.1420 -0.7818 1.4622

C 3.1373 -1.8811 0.1650 C -4.6953 0.6768 1.6124 H -2.3825 4.3762 -0.4804

C 4.4962 -2.2443 0.2560 C -0.7137 2.9904 -0.4019 H -0.0848 4.9647 -1.0508

C 4.8484 -3.5566 0.4923 C -2.0645 3.3537 -0.2425 H 2.2210 5.6668 -1.2333

C 3.8574 -4.5377 0.6364 C 2.0098 2.4006 -0.0995 H 4.6053 5.3345 -0.5830

C 2.7586 -0.5124 -0.0398 C 1.5871 3.6939 -0.5513 H 5.2631 3.2678 0.6292

C 1.4634 -0.0837 0.0145 C 0.2447 3.9707 -0.7242 H 3.6755 1.4340 0.9469

C 0.4118 -1.0904 0.0500 C 2.5609 4.7307 -0.7756 H 0.0522 -4.5042 0.1482

C 0.7597 -2.4714 0.1317 C 3.8547 4.5562 -0.4134 H 3.5868 0.1809 -0.2447

C 1.0924 1.3316 -0.1028 C 4.2434 3.3474 0.2377 H -2.2034 -5.1584 -0.5267

C -0.2968 1.6470 -0.1810 C 3.3613 2.3271 0.3895 H -4.4285 -4.5446 -1.4628

C -1.2991 0.6666 0.0634 C -1.5242 -3.0970 -0.3714 H -4.9646 -2.1642 -1.9192

C -0.9336 -0.7345 -0.1027 C -0.2181 -3.4448 0.0090 H -3.3797 -0.3748 -1.2989

C -1.8738 -1.7317 -0.4967 C -4.0082 -2.4127 -1.4473 H 5.2684 -1.4750 0.1414

C -3.1318 -1.4255 -1.0995 C -3.6931 -3.7744 -1.2091 H 5.9035 -3.8389 0.5690

C -3.4716 0.2370 1.2205 C -2.4777 -4.1101 -0.6900 H 4.1472 -5.5760 0.8275

C -2.5633 1.0918 0.5058 H -5.3705 0.0228 2.1739 H 1.7360 -4.9594 0.6273

C -2.9616 2.4475 0.2983 H -6.1330 2.3118 1.6008

1315
 
Table 3.649: Table of thermodynamic data as a function of temperature for Tetrabenzo[a,e,j,o]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.551 735.966 735.966 ∞

100 145.489 392.456 972.721 −58.026 768.295 833.204 −435.212 

200 290.512 535.610 718.342 −36.546 751.099 904.992 −236.355 

250 373.767 609.317 689.130 −19.953 743.076 944.393 −197.316 

298.15 454.817 682.098 682.098 0.000 735.966 983.830 −172.359 

300 457.892 684.921 682.107 0.844 735.704 985.366 −171.564 

350 538.733 761.639 687.981 25.780 729.194 1027.507 −153.344 

400 613.671 838.543 701.997 54.618 723.590 1070.504 −139.791 

450 681.527 914.812 721.415 87.029 718.782 1114.163 −129.326 

500 742.148 989.818 744.518 122.650 714.656 1158.348 −121.009 

600 843.690 1134.474 797.565 202.145 708.053 1247.744 −108.623 

700 923.844 1270.786 855.534 290.676 703.376 1338.095 −99.848 

800 988.004 1398.489 915.511 386.383 700.396 1428.978 −93.301 

900 1040.196 1517.974 975.886 487.879 698.893 1520.135 −88.225 

1000 1083.243 1629.868 1035.750 594.118 698.664 1611.408 −84.170 

1100 1119.144 1734.846 1094.582 704.290 699.462 1702.664 −80.851 

1200 1149.351 1833.557 1152.092 817.757 701.113 1793.784 −78.080 

1300 1174.957 1926.593 1208.125 934.007 703.389 1884.755 −75.729 

1400 1196.803 2014.487 1262.613 1052.624 706.125 1975.538 −73.707 

1500 1215.552 2097.713 1315.537 1173.265 709.222 2066.115 −71.947 

1600 1231.731 2176.692 1366.912 1295.648 712.516 2156.465 −70.400 

1700 1245.764 2251.796 1416.773 1419.540 715.915 2246.574 −69.027 

1800 1257.996 2323.356 1465.167 1544.741 719.325 2336.567 −67.804 

1900 1268.707 2391.666 1512.146 1671.088 722.708 2426.301 −66.702 

2000 1278.130 2456.987 1557.767 1798.440 725.996 2515.894 −65.707 

2100 1286.453 2519.552 1602.087 1926.677 729.089 2605.308 −64.802 

2200 1293.835 2579.572 1645.163 2055.699 731.989 2694.582 −63.976 

2300 1300.408 2637.233 1687.051 2185.417 734.689 2783.729 −63.219 

2400 1306.281 2692.704 1727.805 2315.757 737.099 2872.700 −62.521 

2500 1311.549 2746.138 1767.477 2446.654 739.235 2961.725 −61.881 

2600 1316.288 2797.672 1806.114 2578.050 741.051 3050.517 −61.284 

2700 1320.565 2847.430 1843.765 2709.896 742.553 3139.342 −60.733 

2800 1324.437 2895.527 1880.474 2842.149 743.709 3228.145 −60.221 

2900 1327.953 2942.066 1916.283 2974.771 744.479 3316.843 −59.742 

3000 1331.153 2987.140 1951.231 3107.729 744.923 3405.555 −59.295 

3100 1334.074 3030.837 1985.356 3240.993 744.938 3494.158 −58.875 

3200 1336.746 3073.235 2018.693 3374.536 744.581 3582.863 −58.483 

3300 1339.197 3114.407 2051.275 3508.335 743.828 3671.638 −58.116 

3400 1341.450 3154.420 2083.135 3642.369 742.642 3760.326 −57.769 

3500 1343.525 3193.336 2114.302 3776.619 741.030 3849.032 −57.442 

3600 1345.440 3231.211 2144.803 3911.068 739.022 3937.906 −57.136 

3700 1347.212 3268.099 2174.666 4045.702 736.576 4026.863 −56.848 

3800 1348.853 3304.049 2203.916 4180.506 733.658 4115.814 −56.575 

3900 1350.376 3339.106 2232.576 4315.469 730.322 4204.777 −56.316 

4000 1351.792 3373.313 2260.668 4450.578 726.547 4294.017 −56.073 

4100 1353.111 3406.708 2288.215 4585.824 722.287 4383.258 −55.842 

4200 1354.341 3439.330 2315.235 4721.197 717.579 4472.597 −55.624 

4300 1355.490 3471.212 2341.749 4856.689 712.403 4561.935 −55.415 

4400 1356.565 3502.386 2367.774 4992.293 706.772 4651.520 −55.219 

4500 1357.572 3532.884 2393.328 5128.000 700.706 4741.311 −55.035 

4600 1358.517 3562.732 2418.427 5263.805 694.135 4831.255 −54.859 

4700 1359.404 3591.958 2443.086 5399.701 687.079 4921.195 −54.692 

4800 1360.239 3620.587 2467.320 5535.684 679.600 5011.431 −54.534 

4900 1361.024 3648.643 2491.143 5671.748 671.599 5101.648 −54.383 

5000 1361.765 3676.146 2514.569 5807.887 663.201 5192.279 −54.242 

1316
 
3.650. Dinaphtho[3,2,1-fg:3'

,2',1'-qr]pentacene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 128721-00-6 

Point Group: C2 

Length: 15.85 Å 

Width: 13.64 Å 

Breadth: 6.654 Å 

L/B Ratio: 1.162 

Cartesian coordinates:

C 2.0582 4.5875 0.9960 C -1.7926 -3.2437 0.5977 H -3.8832 -2.8041 0.1801

C 1.7929 3.2449 0.5897 C -0.4602 -2.7613 0.5594 H -1.9981 2.7438 -0.7221

C 0.4607 2.7616 0.5547 C -3.7280 -0.2068 -0.4742 H -5.2415 -1.7463 -0.3615

C -0.5688 3.6511 0.9886 C -3.4613 1.1381 -0.7728 H -7.0735 -0.2472 -1.1510

C -0.2898 4.9234 1.3951 C -2.1396 1.6635 -0.5693 H -6.5892 2.1222 -1.7185

C 1.0422 5.4074 1.3880 C -5.0421 -0.6922 -0.6083 H -4.2847 3.0190 -1.4688

C 0.2228 1.4186 0.1446 C -6.0537 0.1371 -1.0465 H 1.6090 -3.2954 0.9981

C 1.3094 0.5523 -0.0178 C -5.7808 1.4745 -1.3638 H 1.0934 -5.5859 1.7391

C 2.6343 1.0711 -0.0722 C -4.5014 1.9722 -1.2271 H -1.2388 -6.4358 1.7119

C 2.8569 2.4058 0.2181 C 0.5694 -3.6515 0.9921 H -3.0960 -4.9383 1.0032

C 1.1090 -0.8804 -0.1498 C 0.2903 -4.9235 1.3992 H 5.2406 1.7477 -0.3751

C -0.2222 -1.4188 0.1474 C -1.0419 -5.4069 1.3943 H 7.0721 0.2472 -1.1629

C -1.3091 -0.5525 -0.0146 C -2.0580 -4.5861 1.0045 H 6.5880 -2.1241 -1.7229

C -1.1087 0.8799 -0.1502 C 5.0413 0.6928 -0.6185 H 4.2843 -3.0212 -1.4673

C 3.7276 0.2071 -0.4809 C 6.0526 -0.1373 -1.0558 H -1.6083 3.2947 0.9967

C 3.4611 -1.1388 -0.7752 C 5.7799 -1.4758 -1.3688 H -1.0927 5.5857 1.7358

C 2.1401 -1.6645 -0.5677 C 4.5010 -1.9737 -1.2287 H 1.2390 6.4363 1.7059

C -2.6343 -1.0705 -0.0656 H 3.8826 2.8060 0.1667 H 3.0959 4.9405 0.9924

C -2.8571 -2.4045 0.2276 H 1.9996 -2.7455 -0.7164

1317
 
Table 3.650: Table of thermodynamic data as a function of temperature for Dinaphtho[3,2,1­

fg:3'

,2',1'-qr]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.762 653.626 653.626 ∞

100 147.172 391.257 971.824 −58.057 685.925 750.954 −392.250 

200 290.535 535.060 717.523 −36.493 668.813 822.816 −214.893 

250 373.174 608.701 688.361 −19.915 660.775 862.246 −180.153 

298.15 453.841 681.342 681.342 0.000 653.626 901.716 −157.974 

300 456.905 684.159 681.351 0.842 653.362 903.253 −157.267 

350 537.525 760.706 687.212 25.723 646.797 945.436 −141.096 

400 612.362 837.442 701.198 54.498 641.130 988.484 −129.080 

450 680.195 913.555 720.573 86.842 636.256 1032.202 −119.812 

500 740.840 988.422 743.627 122.397 632.063 1076.453 −112.454 

600 842.502 1132.849 796.570 201.767 625.335 1166.001 −101.507 

700 922.809 1268.989 854.437 290.186 620.546 1256.524 −93.761 

800 987.117 1396.564 914.317 385.797 617.471 1347.593 −87.987 

900 1039.439 1515.952 974.606 487.212 615.885 1438.948 −83.513 

1000 1082.597 1627.772 1034.392 593.380 615.586 1530.426 −79.940 

1100 1118.590 1732.693 1093.154 703.493 616.325 1621.895 −77.016 

1200 1148.874 1831.359 1150.602 816.909 617.924 1713.233 −74.574 

1300 1174.543 1924.359 1206.579 933.114 620.156 1804.426 −72.501 

1400 1196.441 2012.224 1261.016 1051.692 622.853 1895.433 −70.718 

1500 1215.234 2095.427 1313.895 1172.299 625.917 1986.238 −69.166 

1600 1231.450 2174.387 1365.229 1294.653 629.180 2076.817 −67.800 

1700 1245.514 2249.475 1415.053 1418.517 632.553 2167.158 −66.587 

1800 1257.772 2321.022 1463.413 1543.695 635.939 2257.383 −65.506 

1900 1268.506 2389.320 1510.361 1670.021 639.301 2347.352 −64.532 

2000 1277.947 2454.631 1555.954 1797.353 642.569 2437.180 −63.651 

2100 1286.287 2517.188 1600.248 1925.574 645.645 2526.830 −62.850 

2200 1293.684 2577.200 1643.300 2054.579 648.529 2616.341 −62.119 

2300 1300.270 2634.855 1685.166 2184.283 651.215 2705.725 −61.448 

2400 1306.155 2690.320 1725.900 2314.610 653.612 2794.934 −60.829 

2500 1311.432 2743.749 1765.551 2445.494 655.736 2884.198 −60.261 

2600 1316.180 2795.279 1804.171 2576.879 657.541 2973.229 −59.732 

2700 1320.465 2845.033 1841.806 2708.715 659.033 3062.293 −59.242 

2800 1324.344 2893.127 1878.499 2840.958 660.178 3151.336 −58.788 

2900 1327.866 2939.662 1914.293 2973.572 660.939 3240.274 −58.362 

3000 1331.072 2984.734 1949.227 3106.521 661.375 3329.227 −57.966 

3100 1333.998 3028.428 1983.339 3239.777 661.383 3418.070 −57.593 

3200 1336.675 3070.823 2016.663 3373.312 661.018 3507.017 −57.245 

3300 1339.130 3111.993 2049.234 3507.104 660.258 3596.033 −56.919 

3400 1341.387 3152.004 2081.083 3641.132 659.066 3684.963 −56.611 

3500 1343.466 3190.918 2112.239 3775.376 657.448 3773.910 −56.321 

3600 1345.384 3228.792 2142.731 3909.820 655.433 3863.026 −56.050 

3700 1347.158 3265.679 2172.585 4044.448 652.982 3952.225 −55.794 

3800 1348.802 3301.627 2201.825 4179.247 650.059 4041.418 −55.552 

3900 1350.328 3336.683 2230.477 4314.204 646.718 4130.624 −55.322 

4000 1351.747 3370.888 2258.561 4449.309 642.939 4220.105 −55.108 

4100 1353.068 3404.283 2286.100 4584.551 638.674 4309.589 −54.904 

4200 1354.300 3436.904 2313.113 4719.920 633.961 4399.171 −54.711 

4300 1355.451 3468.785 2339.620 4855.408 628.782 4488.752 −54.526 

4400 1356.528 3499.958 2365.638 4991.007 623.147 4578.579 −54.354 

4500 1357.536 3530.455 2391.185 5126.711 617.077 4668.613 −54.191 

4600 1358.483 3560.302 2416.278 5262.513 610.502 4758.800 −54.037 

4700 1359.371 3589.528 2440.931 5398.406 603.444 4848.983 −53.889 

4800 1360.207 3618.156 2465.159 5534.385 595.961 4939.462 −53.751 

4900 1360.994 3646.211 2488.977 5670.445 587.957 5029.922 −53.619 

5000 1361.736 3673.714 2512.397 5806.582 579.556 5120.797 −53.495 

1318
 
3.651. Tetrabenzo[a,f,j,o]perylene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 191-03-7 

Point Group: D2 

Length: 13.11 Å 

Width: 11.63 Å 

Breadth: 7.628 Å 

L/B Ratio: 1.127 

Cartesian coordinates:

C -3.4021 -3.5137 -1.3946 C -0.0002 -1.4081 0.0008 H -3.3671 4.6098 1.4227

C -2.2695 -2.8144 -0.8497 C -0.0001 -2.8294 0.0011 H -3.4699 0.3833 -1.2762

C -2.3113 -1.3876 -0.7507 C -1.1574 -3.5175 -0.4132 H -1.1600 4.6147 0.4101

C -3.4592 -0.7145 -1.2930 C 2.3111 1.3861 -0.7534 H 1.1631 4.6136 -0.4135

C -4.4933 -1.4070 -1.8356 C 2.2702 2.8129 -0.8524 H 3.3696 4.6063 -1.4279

C -4.4759 -2.8339 -1.8683 C 1.1587 3.5166 -0.4157 H 5.3380 3.3572 -2.2942

C -1.2218 -0.7053 -0.1909 C 2.3106 -1.3868 0.7530 H 5.3520 0.8787 -2.2689

C -1.2215 0.7056 0.1912 C 3.4575 -0.7128 1.2961 H 3.4676 0.3850 1.2784

C -2.3105 1.3882 0.7513 C 3.4579 0.7119 -1.2965 H -1.1608 -4.6144 -0.4121

C -3.4578 0.7153 1.2952 C 4.4918 1.4035 -1.8406 H 1.1613 -4.6139 0.4142

C -2.2689 2.8151 0.8489 C 4.4760 2.8305 -1.8724 H 3.4677 -0.3859 -1.2789

C -3.4018 3.5147 1.3927 C 3.4034 3.5112 -1.3973 H 5.3515 -0.8799 2.2689

C -4.4753 2.8352 1.8674 C 1.1575 -3.5170 0.4158 H 5.3365 -3.3584 2.2952

C -4.4920 1.4082 1.8373 C 2.2691 -2.8135 0.8527 H 3.3674 -4.6071 1.4298

C -1.1567 3.5178 0.4121 C 3.4018 -3.5121 1.3984 H -3.3666 -4.6086 -1.4269

C 0.0007 2.8293 -0.0016 C 4.4747 -2.8315 1.8730 H -5.3375 -3.3614 -2.2901

C 0.0002 1.4080 -0.0012 C 4.4912 -1.4046 1.8405 H -5.3550 -0.8828 -2.2618

C 1.2216 0.7048 -0.1926 H -5.3529 0.8843 2.2655 H -3.4679 -0.3825 1.2801

C 1.2214 -0.7053 0.1919 H -5.3373 3.3630 2.2879

1319
 
Table 3.651: Table of thermodynamic data as a function of temperature for Tetrabenzo[a,f,j,o]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.786 749.224 749.224 ∞

100 145.682 376.519 959.971 −58.345 781.235 847.738 −442.804 

200 292.285 520.354 704.142 −36.758 764.147 921.091 −240.559 

250 375.956 594.505 674.764 −20.065 756.224 961.244 −200.837 

298.15 457.226 667.693 667.693 0.000 749.224 1001.384 −175.435 

300 460.307 670.530 667.701 0.849 748.967 1002.946 −174.625 

350 541.231 747.628 673.605 25.908 742.580 1045.797 −156.073 

400 616.152 824.866 687.689 54.871 737.101 1089.486 −142.269 

450 683.929 901.424 707.193 87.404 732.416 1133.822 −131.608 

500 744.436 976.677 730.392 123.142 728.407 1178.669 −123.132 

600 845.715 1121.726 783.638 202.853 722.020 1269.359 −110.505 

700 925.617 1258.331 841.797 291.573 717.532 1360.970 −101.555 

800 989.557 1386.256 901.948 387.446 714.719 1453.086 −94.875 

900 1041.563 1505.913 962.482 489.088 713.361 1545.458 −89.694 

1000 1084.454 1617.943 1022.487 595.456 713.260 1637.929 −85.555 

1100 1120.222 1723.030 1081.446 705.742 714.173 1730.372 −82.167 

1200 1150.316 1821.829 1139.070 819.312 715.926 1822.670 −79.337 

1300 1175.824 1914.939 1195.206 935.653 718.294 1914.810 −76.936 

1400 1197.586 2002.894 1249.785 1054.352 721.112 2006.755 −74.871 

1500 1216.261 2086.172 1302.793 1175.068 724.284 2098.488 −73.074 

1600 1232.375 2165.194 1354.245 1297.519 727.645 2189.990 −71.494 

1700 1246.352 2240.336 1404.176 1421.471 731.106 2281.248 −70.093 

1800 1258.534 2311.928 1452.634 1546.729 734.572 2372.384 −68.843 

1900 1269.201 2380.266 1499.672 1673.128 738.006 2463.260 −67.718 

2000 1278.584 2445.611 1545.347 1800.527 741.341 2553.992 −66.702 

2100 1286.872 2508.198 1589.718 1928.808 744.479 2644.542 −65.778 

2200 1294.223 2568.236 1632.841 2057.870 747.419 2734.951 −64.935 

2300 1300.767 2625.914 1674.772 2187.626 750.156 2825.231 −64.162 

2400 1306.616 2681.400 1715.566 2318.000 752.601 2915.333 −63.449 

2500 1311.860 2734.847 1755.275 2448.929 754.769 3005.488 −62.795 

2600 1316.579 2786.392 1793.948 2580.355 756.615 3095.408 −62.186 

2700 1320.837 2836.162 1831.632 2712.229 758.146 3185.361 −61.623 

2800 1324.692 2884.268 1868.372 2844.509 759.327 3275.290 −61.100 

2900 1328.192 2930.815 1904.210 2977.156 760.122 3365.113 −60.611 

3000 1331.378 2975.898 1939.185 3110.137 760.589 3454.950 −60.155 

3100 1334.286 3019.601 1973.336 3243.422 760.627 3544.677 −59.726 

3200 1336.947 3062.006 2006.698 3376.986 760.290 3634.505 −59.326 

3300 1339.386 3103.184 2039.304 3510.804 759.557 3724.403 −58.951 

3400 1341.629 3143.202 2071.186 3644.857 758.389 3814.213 −58.597 

3500 1343.695 3182.123 2102.373 3779.124 756.795 3904.040 −58.263 

3600 1345.601 3220.003 2132.895 3913.590 754.803 3994.035 −57.951 

3700 1347.365 3256.896 2162.777 4048.240 752.372 4084.113 −57.656 

3800 1348.998 3292.849 2192.044 4183.059 749.469 4174.184 −57.377 

3900 1350.514 3327.910 2220.722 4318.035 746.148 4264.267 −57.112 

4000 1351.924 3362.120 2248.831 4453.158 742.387 4354.626 −56.864 

4100 1353.237 3395.519 2276.393 4588.417 738.139 4444.986 −56.629 

4200 1354.461 3428.144 2303.429 4723.803 733.443 4535.444 −56.405 

4300 1355.605 3460.028 2329.957 4859.307 728.279 4625.901 −56.192 

4400 1356.675 3491.205 2355.996 4994.921 722.660 4716.604 −55.992 

4500 1357.678 3521.705 2381.563 5130.639 716.604 4807.513 −55.803 

4600 1358.618 3551.556 2406.674 5266.455 710.043 4898.574 −55.624 

4700 1359.501 3580.784 2431.346 5402.361 702.998 4989.632 −55.452 

4800 1360.332 3609.415 2455.591 5538.353 695.528 5080.985 −55.291 

4900 1361.114 3637.472 2479.426 5674.426 687.536 5172.319 −55.136 

5000 1361.851 3664.978 2502.863 5810.574 679.147 5264.068 −54.992 

1320
 
3.652. Dibenzo[f,j]naphtho[1,2,3,4-pqr]picene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 133156-50-0 

Point Group: C1 

Length: 15.65 Å 

Width: 13.88 Å 

Breadth: 6.872 Å 

L/B Ratio: 1.127 

Cartesian coordinates:

C 2.6948 3.2705 0.6722 C -3.8183 -2.6394 -0.2356 H -5.9079 -2.3688 -0.6834

C 2.6006 1.9234 0.2797 C -4.9485 -1.8776 -0.4907 H -3.8784 -3.7379 -0.1999

C 3.7780 1.1854 0.0834 C -4.8685 -0.4911 -0.4867 H -2.5145 -4.6481 0.5466

C 5.0226 1.7937 0.3216 C -0.1674 -2.1612 0.5120 H -0.5819 -5.9207 1.4809

C 5.0963 3.1110 0.7296 C -1.4150 -2.7958 0.3797 H 1.5680 -4.7460 1.9270

C 3.9251 3.8565 0.8969 C 2.3533 -2.0131 -1.2476 H 1.3706 -2.4697 -1.4236

C 3.6863 -0.1724 -0.4265 C 0.8863 -2.8776 1.1112 H -1.2864 4.1193 0.1600

C 2.4307 -0.7955 -0.5448 C 0.7367 -4.2049 1.4633 H -3.3505 5.4924 -0.0779

C 1.2311 -0.1189 -0.0636 C -0.4755 -4.8607 1.2291 H -5.5492 4.3821 -0.4302

C 1.3060 1.2756 0.1274 C -1.5412 -4.1583 0.7042 H -5.6888 1.8981 -0.5251

C -0.0205 -0.7558 0.1482 C -2.2646 3.6371 0.0095 H 1.8403 -2.3692 1.3024

C -1.1957 0.0198 0.0731 C -3.4088 4.4002 -0.1240 H 3.4105 -3.5852 -2.2637

C -1.1146 1.4323 0.0693 C -4.6438 3.7766 -0.3198 H 5.6492 -2.5722 -1.8617

C 0.1309 2.0322 0.1974 C -4.7199 2.3979 -0.3724 H 5.8171 -0.3525 -0.7355

C -2.4859 -0.6172 -0.0477 C 3.4908 -2.6374 -1.7213 H 5.9369 1.2012 0.1641

C -3.6496 0.1536 -0.2596 C 4.7469 -2.0616 -1.5104 H 6.0697 3.5757 0.9168

C -3.5670 1.6070 -0.2309 C 4.8392 -0.8373 -0.8799 H 3.9863 4.9042 1.2084

C -2.3243 2.2340 -0.0453 H 0.1995 3.1298 0.3208 H 1.7679 3.8501 0.8015

C -2.5859 -2.0223 0.0020 H -5.7693 0.1170 -0.6619

1321
 
Table 3.652: Table of thermodynamic 

Dibenzo[f,j]naphtho[1,2,3,4-pqr]picene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

147.471 

289.866 

372.154 

S ◦

0.0 

399.112 

542.799 

616.252 

− G◦−H◦(298 K) 

T

∞

978.489 

724.778 

695.694 

H◦(T) − H◦(Tr) 

−66.720 

−57.938 

−36.396 

−19.861 

Δf H◦

623.655 

656.073 

638.939 

630.858 

Δf G◦

623.655 

720.316 

791.394 

830.441 

log Kf

∞

−376.247 

−206.687 

−173.508 

298.15 452.640 688.695 688.695 0.000 623.655 869.553 −152.339 

300 

350 

400 

450 

500 

455.701 

536.284 

611.171 

679.090 

739.827 

691.504 

767.862 

844.434 

920.412 

995.167 

688.704 

694.550 

708.502 

727.835 

750.843 

0.840 

25.659 

54.373 

86.659 

122.162 

623.389 

616.762 

611.034 

606.102 

601.857 

871.076 

912.897 

955.591 

998.963 

1042.874 

−151.665 

−136.240 

−124.785 

−115.954 

−108.946 

600 

700 

800 

900 

1000 

841.640 

922.042 

986.405 

1038.762 

1081.949 

1139.423 

1275.438 

1402.914 

1522.221 

1633.971 

803.692 

861.471 

921.272 

981.489 

1041.210 

201.438 

289.777 

385.314 

486.659 

592.761 

595.035 

590.166 

587.017 

585.362 

584.996 

1131.756 

1221.629 

1312.058 

1402.782 

1493.637 

−98.526 

−91.157 

−85.667 

−81.414 

−78.018 

1100 

1200 

1300 

1400 

1500 

1117.969 

1148.281 

1173.980 

1195.909 

1214.732 

1738.832 

1837.445 

1930.399 

2018.223 

2101.391 

1099.913 

1157.307 

1213.235 

1267.626 

1320.463 

702.810 

816.165 

932.313 

1050.836 

1171.391 

585.671 

587.210 

589.384 

592.027 

595.038 

1584.489 

1675.216 

1765.803 

1856.208 

1946.414 

−75.240 

−72.919 

−70.949 

−69.255 

−67.779 

1600 

1700 

1800 

1900 

2000 

1230.977 

1245.070 

1257.356 

1268.116 

1277.582 

2180.319 

2255.379 

2326.901 

2395.177 

2460.469 

1371.759 

1421.547 

1469.873 

1516.790 

1562.354 

1293.696 

1417.515 

1542.650 

1668.935 

1796.230 

598.253 

601.580 

604.923 

608.244 

611.475 

2036.399 

2126.148 

2215.784 

2305.166 

2394.409 

−66.480 

−65.327 

−64.299 

−63.372 

−62.534 

2100 

2200 

2300 

2400 

2500 

1285.944 

1293.362 

1299.967 

1305.871 

1311.165 

2523.009 

2583.006 

2640.646 

2696.100 

2749.517 

1606.621 

1649.648 

1691.490 

1732.200 

1771.831 

1924.415 

2053.388 

2183.060 

2313.358 

2444.214 

614.516 

617.367 

620.021 

622.389 

624.485 

2483.476 

2572.406 

2661.211 

2749.841 

2838.528 

−61.772 

−61.075 

−60.437 

−59.847 

−59.307 

2600 

2700 

2800 

2900 

3000 

1315.928 

1320.228 

1324.120 

1327.654 

1330.872 

2801.036 

2850.782 

2898.867 

2945.395 

2990.459 

1810.431 

1848.047 

1884.722 

1920.499 

1955.417 

2575.573 

2707.384 

2839.605 

2972.197 

3105.125 

626.264 

627.731 

628.854 

629.593 

630.008 

2926.982 

3015.471 

3103.939 

3192.304 

3280.684 

−58.803 

−58.337 

−57.904 

−57.498 

−57.121 

3100 

3200 

3300 

3400 

3500 

1333.809 

1336.496 

1338.960 

1341.225 

1343.312 

3034.147 

3076.537 

3117.701 

3157.707 

3196.616 

1989.514 

2022.825 

2055.382 

2087.218 

2118.362 

3238.362 

3371.879 

3505.653 

3639.664 

3773.892 

629.997 

629.614 

628.836 

627.627 

625.993 

3368.955 

3457.330 

3545.775 

3634.134 

3722.512 

−56.765 

−56.434 

−56.124 

−55.831 

−55.554 

3600 

3700 

3800 

3900 

4000 

1345.237 

1347.019 

1348.669 

1350.201 

1351.625 

3234.486 

3271.369 

3307.314 

3342.366 

3376.568 

2148.841 

2178.684 

2207.914 

2236.555 

2264.629 

3908.321 

4042.935 

4177.720 

4312.665 

4447.757 

623.964 

621.498 

618.561 

615.208 

611.416 

3811.058 

3899.688 

3988.312 

4076.949 

4165.863 

−55.296 

−55.053 

−54.822 

−54.603 

−54.399 

4100 

4200 

4300 

4400 

4500 

1352.951 

1354.188 

1355.344 

1356.425 

1357.438 

3409.960 

3442.578 

3474.456 

3505.627 

3536.122 

2292.158 

2319.162 

2345.660 

2371.670 

2397.210 

4582.987 

4718.344 

4853.822 

4989.411 

5125.104 

607.139 

602.415 

597.224 

591.580 

585.499 

4254.779 

4343.793 

4432.806 

4522.067 

4611.534 

−54.205 

−54.022 

−53.847 

−53.683 

−53.528 

4600 

4700 

4800 

4900 

5000 

1358.388 

1359.281 

1360.120 

1360.910 

1361.655 

3565.967 

3595.191 

3623.817 

3651.870 

3679.372 

2422.294 

2446.940 

2471.161 

2494.971 

2518.385 

5260.896 

5396.780 

5532.751 

5668.802 

5804.931 

578.915 

571.847 

564.355 

556.343 

547.934 

4701.154 

4790.771 

4880.684 

4970.578 

5060.886 

−53.382 

−53.242 

−53.112 

−52.986 

−52.870 

1322
 
3.653. Dinaphtho[1,2,3-fg:3'

,2',1'-qr]pentacene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 128720-98-9 

Point Group: C1 

Length: 15.69 Å 

Width: 12.86 Å 

Breadth: 5.374 Å 

L/B Ratio: 1.220 

Cartesian coordinates:

C -5.3742 3.5339 -0.4242 C -3.7443 -1.2905 -0.0109 H -5.8119 0.1483 -0.3220

C -6.0295 2.2951 -0.4344 C -1.5789 -2.4029 0.2328 H -3.4842 4.5557 -0.2854

C -5.3066 1.1262 -0.3173 C -2.9948 -2.4612 0.1872 H -1.3424 3.4384 0.0393

C -4.0021 3.5900 -0.2953 C -3.6710 -3.7066 0.3640 H 0.7924 -3.0100 -1.0025

C -3.2527 2.4033 -0.1765 C -2.9717 -4.8433 0.6395 H 2.8990 -4.0686 -1.3708

C -3.9050 1.1607 -0.1896 C -1.5610 -4.7858 0.7613 H 5.3476 -4.1741 -0.9281

C -1.8260 2.4503 -0.0304 C -0.8935 -3.6128 0.5616 H 6.4739 -2.2624 0.1942

C -1.0735 1.3174 0.0422 C 0.3776 1.4007 0.2035 H 5.2434 -0.1957 0.6866

C 0.5223 -1.0327 -0.1972 C 1.1850 0.2287 0.0269 H -4.8422 -1.3470 -0.0908

C 1.2703 -2.0792 -0.6637 C 2.5853 0.3271 0.0139 H -4.7641 -3.7245 0.2845

C 3.3521 -0.8910 -0.1429 C 0.9691 2.6025 0.4826 H -3.4830 -5.8009 0.7800

C 2.6928 -2.0422 -0.6177 C 2.3821 2.7439 0.4460 H -1.0142 -5.6975 1.0241

C 3.4265 -3.2113 -0.9367 C 3.1923 1.6362 0.1206 H 0.2001 -3.5936 0.6654

C 4.7732 -3.2749 -0.6834 C 4.5597 1.9036 -0.1461 H 0.3472 3.4934 0.6685

C 5.4150 -2.1821 -0.0732 C 5.0974 3.1553 0.0210 H 5.2108 1.0986 -0.5124

C 4.7220 -1.0258 0.1910 C 4.2952 4.2260 0.4577 H 6.1572 3.3318 -0.1911

C -0.9269 -1.1542 0.0081 C 2.9535 4.0250 0.6517 H 4.7446 5.2111 0.6178

C -1.6989 0.0133 -0.0162 H -5.9577 4.4555 -0.5187 H 2.3029 4.8533 0.9552

C -3.1207 -0.0565 -0.0690 H -7.1191 2.2600 -0.5359

1323
 
Table 3.653: Table of thermodynamic data as a function of temperature for Dinaphtho[1,2,3­

fg:3'

,2',1'-qr]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.621 655.773 655.773 ∞

100 146.500 397.783 977.264 −57.948 688.181 752.557 −393.087 

200 289.954 541.147 723.382 −36.447 671.006 823.791 −215.148 

250 372.705 614.671 694.253 −19.895 662.942 862.920 −180.294 

298.15 453.509 687.241 687.241 0.000 655.773 902.104 −158.042 

300 456.578 690.055 687.249 0.842 655.509 903.631 −157.333 

350 537.335 766.563 693.107 25.710 648.931 945.520 −141.108 

400 612.285 843.281 707.086 54.478 643.257 988.276 −129.053 

450 680.200 919.390 726.456 86.820 638.381 1031.702 −119.754 

500 740.902 994.260 749.505 122.377 634.190 1075.661 −112.371 

600 842.620 1138.704 802.443 201.757 627.472 1164.624 −101.387 

700 922.935 1274.863 860.308 290.188 622.696 1254.561 −93.615 

800 987.231 1402.454 920.190 385.811 619.632 1345.042 −87.820 

900 1039.534 1521.855 980.482 487.236 618.057 1435.807 −83.330 

1000 1082.673 1633.684 1040.271 593.414 617.767 1526.694 −79.745 

1100 1118.648 1738.612 1099.037 703.533 618.512 1617.572 −76.810 

1200 1148.917 1837.282 1156.487 816.953 620.117 1708.318 −74.360 

1300 1174.575 1930.285 1212.467 933.163 622.352 1798.918 −72.280 

1400 1196.464 2018.152 1266.907 1051.743 625.052 1889.333 −70.490 

1500 1215.250 2101.357 1319.789 1172.352 628.117 1979.544 −68.932 

1600 1231.460 2180.317 1371.125 1294.707 631.382 2069.531 −67.562 

1700 1245.520 2255.406 1420.951 1418.573 634.756 2159.279 −66.345 

1800 1257.775 2326.952 1469.313 1543.751 638.142 2248.911 −65.260 

1900 1268.506 2395.251 1516.263 1670.077 641.504 2338.286 −64.283 

2000 1277.946 2460.562 1561.857 1797.409 644.772 2427.521 −63.399 

2100 1286.285 2523.119 1606.152 1925.629 647.848 2516.578 −62.595 

2200 1293.680 2583.131 1649.206 2054.635 650.732 2605.496 −61.861 

2300 1300.265 2640.785 1691.073 2184.338 653.417 2694.288 −61.188 

2400 1306.150 2696.251 1731.807 2314.664 655.814 2782.903 −60.567 

2500 1311.426 2749.679 1771.460 2445.548 657.937 2871.574 −59.997 

2600 1316.174 2801.208 1810.081 2576.932 659.741 2960.012 −59.466 

2700 1320.459 2850.963 1847.716 2708.767 661.232 3048.484 −58.975 

2800 1324.338 2899.056 1884.410 2841.010 662.377 3136.933 −58.519 

2900 1327.860 2945.591 1920.204 2973.623 663.138 3225.279 −58.092 

3000 1331.066 2990.663 1955.139 3106.572 663.573 3313.639 −57.694 

3100 1333.992 3034.357 1989.251 3239.827 663.580 3401.889 −57.320 

3200 1336.670 3076.752 2022.576 3373.362 663.215 3490.243 −56.971 

3300 1339.125 3117.922 2055.148 3507.154 662.455 3578.666 −56.644 

3400 1341.382 3157.932 2086.997 3641.180 661.262 3667.003 −56.335 

3500 1343.460 3196.846 2118.154 3775.424 659.643 3755.357 −56.044 

3600 1345.379 3234.720 2148.646 3909.867 657.628 3843.881 −55.772 

3700 1347.153 3271.606 2178.500 4044.495 655.176 3932.486 −55.516 

3800 1348.797 3307.555 2207.741 4179.294 652.253 4021.087 −55.273 

3900 1350.323 3342.610 2236.392 4314.251 648.912 4109.700 −55.042 

4000 1351.742 3376.816 2264.477 4449.355 645.132 4198.589 −54.827 

4100 1353.063 3410.210 2292.016 4584.596 640.867 4287.480 −54.622 

4200 1354.296 3442.831 2319.030 4719.964 636.153 4376.469 −54.428 

4300 1355.447 3474.712 2345.537 4855.452 630.973 4465.457 −54.243 

4400 1356.524 3505.885 2371.555 4991.051 625.338 4554.692 −54.070 

4500 1357.532 3536.381 2397.103 5126.755 619.268 4644.133 −53.907 

4600 1358.479 3566.229 2422.195 5262.556 612.693 4733.727 −53.752 

4700 1359.368 3595.454 2446.848 5398.448 605.633 4823.318 −53.604 

4800 1360.203 3624.083 2471.077 5534.427 598.150 4913.204 −53.465 

4900 1360.990 3652.137 2494.895 5670.487 590.147 5003.071 −53.332 

5000 1361.732 3679.640 2518.316 5806.624 581.745 5093.353 −53.209 

1324
 
3.654. Dinaphtho[1,2-b,2'

,1'-n]perylene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 197-67-1 

Point Group: C2v 

Length: 15.97 Å 

Width: 12.87 Å 

Breadth: 3.886 Å 

L/B Ratio: 1.241 

Cartesian coordinates:

C 0.7306 0.6142 0.0000 C -5.6773 -0.5870 0.0000 H 3.3735 5.2468 0.0000

C 1.4356 -0.5602 0.0000 C -3.5704 -1.8408 0.0000 H 0.8886 5.2448 0.0000

C 0.7284 3.0992 0.0000 C -4.9773 -1.8339 0.0000 H -0.8959 -1.5304 0.0000

C 1.4344 1.8653 0.0000 C -5.6839 -3.0602 0.0000 H -0.8991 5.2430 0.0000

C 2.8442 1.8692 0.0000 C -5.0031 -4.2527 0.0000 H -3.3840 5.2400 0.0000

C 3.5304 3.1059 0.0000 C -3.5949 -4.2639 0.0000 H -4.6371 3.0884 0.0000

C 2.8378 4.2918 0.0000 C -2.8932 -3.0838 0.0000 H -5.5295 1.5511 0.0000

C 1.4356 4.2894 0.0000 C 3.5651 0.6219 0.0000 H -6.7732 -0.6017 0.0000

C -0.7318 0.6128 0.0000 C 2.8589 -0.5821 0.0000 H -6.7797 -3.0428 0.0000

C -1.4345 -0.5631 0.0000 C 5.6784 -0.5757 0.0000 H -5.5474 -5.2026 0.0000

C -1.4381 1.8624 0.0000 C 4.9949 0.5981 0.0000 H -3.0656 -5.2223 0.0000

C -0.7346 3.0977 0.0000 C 4.9809 -1.8240 0.0000 H -1.7925 -3.0798 0.0000

C -1.4441 4.2865 0.0000 C 3.5740 -1.8337 0.0000 H 6.7744 -0.5883 0.0000

C -2.8463 4.2861 0.0000 C 2.8993 -3.0780 0.0000 H 5.5264 1.5620 0.0000

C -3.5366 3.0988 0.0000 C 3.6033 -4.2567 0.0000 H 1.7986 -3.0762 0.0000

C -2.8479 1.8635 0.0000 C 5.0115 -4.2427 0.0000 H 3.0760 -5.2162 0.0000

C -2.8578 -0.5878 0.0000 C 5.6899 -3.0489 0.0000 H 5.5577 -5.1916 0.0000

C -3.5663 0.6148 0.0000 H 0.8989 -1.5287 0.0000 H 6.7857 -3.0293 0.0000

C -4.9961 0.5882 0.0000 H 4.6310 3.0976 0.0000

1325
 
Table 3.654: Table of thermodynamic data as a function of temperature for Dinaphtho[1,2-b,2'

,1'­

n]perylene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.973 595.024 595.024 ∞

100 148.455 403.957 983.795 −57.984 627.396 691.154 −361.015 

200 290.037 547.971 729.968 −36.399 610.304 761.725 −198.938 

250 372.205 621.450 700.884 −19.858 602.229 800.513 −167.255 

298.15 452.481 693.886 693.886 0.000 595.024 839.374 −147.052 

300 455.532 696.694 693.895 0.840 594.758 840.888 −146.409 

350 535.851 773.006 699.738 25.644 588.116 882.450 −131.696 

400 610.497 849.504 713.680 54.330 582.359 924.889 −120.776 

450 678.235 925.391 732.996 86.578 577.390 968.010 −112.361 

500 738.855 1000.049 755.981 122.034 573.098 1011.674 −105.687 

600 840.588 1144.119 808.772 201.208 566.174 1100.077 −95.768 

700 921.033 1279.974 866.484 289.443 561.200 1189.488 −88.759 

800 985.491 1407.321 926.217 384.883 557.955 1279.471 −83.539 

900 1037.958 1526.527 986.368 486.143 556.214 1369.760 −79.497 

1000 1081.249 1638.198 1046.028 592.170 555.774 1460.188 −76.271 

1100 1117.363 1742.996 1104.675 702.154 556.384 1550.620 −73.631 

1200 1147.755 1841.560 1162.016 815.452 557.866 1640.934 −71.427 

1300 1173.522 1934.474 1217.897 931.551 559.991 1731.111 −69.555 

1400 1195.509 2022.268 1272.245 1050.031 562.591 1821.110 −67.945 

1500 1214.380 2105.409 1325.043 1170.549 565.565 1910.913 −66.543 

1600 1230.666 2184.316 1376.303 1292.821 568.747 2000.498 −65.308 

1700 1244.794 2259.358 1426.058 1416.610 572.044 2089.848 −64.212 

1800 1257.109 2330.865 1474.354 1541.719 575.361 2179.087 −63.234 

1900 1267.894 2399.129 1521.244 1667.981 578.659 2268.073 −62.352 

2000 1277.382 2464.410 1566.782 1795.255 581.869 2356.921 −61.555 

2100 1285.763 2526.940 1611.026 1923.421 584.891 2445.595 −60.830 

2200 1293.198 2586.929 1654.031 2052.376 587.724 2534.132 −60.167 

2300 1299.817 2644.563 1695.853 2182.033 590.363 2622.544 −59.559 

2400 1305.733 2700.010 1736.545 2312.316 592.716 2710.783 −58.997 

2500 1311.038 2753.422 1776.158 2443.159 594.799 2799.079 −58.482 

2600 1315.811 2804.936 1814.742 2574.506 596.566 2887.144 −58.002 

2700 1320.119 2854.678 1852.342 2706.306 598.022 2975.243 −57.558 

2800 1324.020 2902.759 1889.003 2838.516 599.134 3063.322 −57.146 

2900 1327.561 2949.283 1924.767 2971.098 599.864 3151.297 −56.760 

3000 1330.785 2994.345 1959.672 3104.018 600.270 3239.289 −56.400 

3100 1333.727 3038.030 1993.757 3237.246 600.249 3327.171 −56.061 

3200 1336.419 3080.417 2027.056 3370.755 599.859 3415.158 −55.746 

3300 1338.888 3121.579 2059.603 3504.522 599.074 3503.215 −55.450 

3400 1341.157 3161.583 2091.428 3638.526 597.858 3591.187 −55.171 

3500 1343.248 3200.491 2122.563 3772.747 596.217 3679.176 −54.908 

3600 1345.177 3238.358 2153.033 3907.170 594.182 3767.336 −54.661 

3700 1346.962 3275.240 2182.867 4041.778 591.710 3855.578 −54.430 

3800 1348.615 3311.183 2212.089 4176.558 588.768 3943.815 −54.210 

3900 1350.150 3346.234 2240.722 4311.497 585.409 4032.066 −54.002 

4000 1351.576 3380.435 2268.789 4446.584 581.612 4120.592 −53.808 

4100 1352.905 3413.825 2296.311 4581.809 577.331 4209.122 −53.624 

4200 1354.144 3446.442 2323.308 4717.162 572.602 4297.750 −53.449 

4300 1355.302 3478.320 2349.800 4852.635 567.407 4386.377 −53.283 

4400 1356.385 3509.490 2375.803 4988.220 561.758 4475.251 −53.127 

4500 1357.400 3539.983 2401.336 5123.910 555.674 4564.332 −52.980 

4600 1358.352 3569.828 2426.415 5259.698 549.086 4653.565 −52.842 

4700 1359.246 3599.051 2451.055 5395.579 542.014 4742.797 −52.709 

4800 1360.086 3627.676 2475.271 5531.546 534.519 4832.323 −52.585 

4900 1360.878 3655.728 2499.077 5667.594 526.504 4921.831 −52.466 

5000 1361.624 3683.229 2522.486 5803.720 518.091 5011.754 −52.356 

1326
 
3.655. Dinaphtho[3,2,1-fg:1'

,2',3'-ij]pentaphene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 128720-99-0 

Point Group: C2 

Length: 15.81 Å 

Width: 12.60 Å 

Breadth: 7.358 Å 

L/B Ratio: 1.255 

Cartesian coordinates:

C -3.5104 3.8855 0.7917 C 1.4094 -2.0651 0.6754 H 4.6296 -0.9103 0.2620

C -2.8290 2.6918 0.4855 C 2.8258 -2.0507 0.7072 H 0.8627 3.6373 -0.3684

C -3.5544 1.5015 0.3092 C 3.5283 -0.9023 0.3005 H 2.9498 4.8032 -0.9304

C -4.9558 1.5280 0.4328 C 2.8468 0.2650 0.0006 H 5.4254 4.8035 -1.1586

C -5.6108 2.7041 0.7348 C 3.5582 1.4938 -0.3081 H 6.7078 2.7016 -0.8331

C -4.8844 3.8884 0.9170 C 2.8356 2.6856 -0.4852 H 5.5153 0.5787 -0.2803

C -2.8460 0.2711 0.0005 C 1.4074 2.6801 -0.3308 H 4.6306 -3.1801 1.1559

C -1.4227 0.2647 0.0016 C 3.5198 3.8776 -0.7916 H 3.3985 -5.1419 2.0657

C -0.7208 1.5258 0.1058 C 4.8938 3.8773 -0.9171 H 0.9212 -5.0969 2.2019

C -1.4009 2.6831 0.3300 C 5.6174 2.6914 -0.7343 H -0.3542 -3.1745 1.3093

C -0.7169 -0.9342 -0.1586 C 4.9597 1.5170 -0.4315 H 0.3465 -3.1789 -1.3052

C 0.7150 -0.9359 0.1561 C 1.4439 -4.2480 1.7489 H -0.9341 -5.0978 -2.1977

C 1.4235 0.2615 -0.0031 C 2.8605 -4.2655 1.6902 H -3.4119 -5.1324 -2.0693

C 0.7245 1.5241 -0.1075 C 3.5352 -3.1927 1.1870 H -4.6386 -3.1677 -1.1588

C -3.5303 -0.8950 -0.2978 C -1.4546 -4.2461 -1.7474 H -5.5136 0.5908 0.2824

C -2.8308 -2.0443 -0.7073 C -2.8714 -4.2585 -1.6917 H -6.7011 2.7168 0.8334

C -1.4144 -2.0621 -0.6764 C -3.5432 -3.1838 -1.1885 H -5.4139 4.8160 1.1580

C -0.7500 -3.1875 -1.2521 H -4.6315 -0.9014 -0.2559 H -2.9383 4.8098 0.9301

C 0.7421 -3.1874 1.2535 H -0.8542 3.6391 0.3675

1327
 
Table 3.655: Table of thermodynamic data as a function of temperature for Dinaphtho[3,2,1­

fg:1'

,2',3'-ij]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.893 660.045 660.045 ∞

100 147.523 391.137 972.914 −58.178 692.223 757.264 −395.546 

200 291.161 535.281 718.095 −36.563 675.162 829.120 −216.540 

250 373.899 609.073 688.878 −19.951 667.158 868.535 −181.467 

298.15 454.623 681.847 681.847 0.000 660.045 907.984 −159.072 

300 457.688 684.669 681.856 0.844 659.783 909.520 −158.358 

350 538.325 761.339 687.727 25.764 653.257 951.675 −142.027 

400 613.146 838.180 701.734 54.579 647.630 994.689 −129.890 

450 680.943 914.384 721.137 86.961 642.794 1038.367 −120.528 

500 741.544 989.327 744.222 122.553 638.638 1082.575 −113.094 

600 843.111 1133.874 797.227 201.988 631.975 1172.026 −102.032 

700 923.333 1270.101 855.152 290.464 627.243 1262.442 −94.203 

800 987.570 1397.741 915.087 386.124 624.216 1353.396 −88.366 

900 1039.834 1517.179 975.424 487.580 622.673 1444.631 −83.842 

1000 1082.945 1629.039 1035.252 593.786 622.411 1535.984 −80.230 

1100 1118.898 1733.991 1094.053 703.931 623.182 1627.325 −77.274 

1200 1149.149 1832.682 1151.535 817.376 624.811 1718.532 −74.804 

1300 1174.789 1925.703 1207.543 933.607 627.068 1809.592 −72.709 

1400 1196.663 2013.586 1262.008 1052.209 629.789 1900.464 −70.906 

1500 1215.435 2096.803 1314.912 1172.837 632.874 1991.131 −69.336 

1600 1231.632 2175.775 1366.269 1295.210 636.157 2081.572 −67.955 

1700 1245.680 2250.874 1416.114 1419.092 639.547 2171.774 −66.729 

1800 1257.924 2322.429 1464.493 1544.286 642.949 2261.859 −65.636 

1900 1268.645 2390.735 1511.459 1670.626 646.325 2351.686 −64.651 

2000 1278.076 2456.053 1557.067 1797.972 649.607 2441.372 −63.761 

2100 1286.406 2518.616 1601.376 1926.204 652.695 2530.880 −62.951 

2200 1293.794 2578.634 1644.442 2055.222 655.591 2620.248 −62.211 

2300 1300.371 2636.293 1686.321 2184.936 658.287 2709.488 −61.533 

2400 1306.249 2691.763 1727.066 2315.273 660.693 2798.553 −60.908 

2500 1311.520 2745.196 1766.729 2446.166 662.827 2887.673 −60.333 

2600 1316.262 2796.728 1805.359 2577.559 664.640 2976.559 −59.799 

2700 1320.542 2846.486 1843.004 2709.403 666.140 3065.478 −59.304 

2800 1324.416 2894.582 1879.706 2841.654 667.293 3154.375 −58.844 

2900 1327.934 2941.120 1915.508 2974.274 668.061 3243.168 −58.415 

3000 1331.136 2986.194 1950.451 3107.230 668.503 3331.975 −58.014 

3100 1334.058 3029.890 1984.570 3240.492 668.517 3420.672 −57.637 

3200 1336.732 3072.287 2017.902 3374.033 668.158 3509.472 −57.285 

3300 1339.184 3113.459 2050.480 3507.831 667.404 3598.342 −56.956 

3400 1341.438 3153.471 2082.335 3641.863 666.216 3687.125 −56.645 

3500 1343.514 3192.387 2113.498 3776.112 664.603 3775.926 −56.351 

3600 1345.430 3230.262 2143.995 3910.561 662.594 3864.895 −56.077 

3700 1347.202 3267.150 2173.854 4045.194 660.146 3953.946 −55.819 

3800 1348.843 3303.099 2203.100 4179.997 657.228 4042.992 −55.574 

3900 1350.367 3338.156 2231.757 4314.958 653.891 4132.051 −55.341 

4000 1351.784 3372.363 2259.846 4450.067 650.116 4221.385 −55.124 

4100 1353.103 3405.758 2287.389 4585.312 645.855 4310.721 −54.918 

4200 1354.334 3438.380 2314.407 4720.684 641.145 4400.156 −54.723 

4300 1355.483 3470.261 2340.918 4856.176 635.969 4489.589 −54.537 

4400 1356.559 3501.436 2366.941 4991.779 630.337 4579.269 −54.362 

4500 1357.566 3531.933 2392.492 5127.485 624.270 4669.155 −54.197 

4600 1358.511 3561.781 2417.588 5263.290 617.699 4759.193 −54.041 

4700 1359.399 3591.007 2442.244 5399.186 610.643 4849.229 −53.892 

4800 1360.233 3619.636 2466.476 5535.168 603.163 4939.560 −53.752 

4900 1361.019 3647.691 2490.297 5671.231 595.162 5029.872 −53.618 

5000 1361.760 3675.195 2513.721 5807.370 586.763 5120.598 −53.493 

1328
 
3.656. Dinaphtho[1,2,3-fg:1'

,2',3'-qr]pentacene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 36474-85-8 

Point Group: D2 

Length: 15.53 Å 

Width: 11.59 Å 

Breadth: 6.148 Å 

L/B Ratio: 1.340 

Cartesian coordinates:

C 0.7290 1.2339 0.0716 C -2.8124 2.4190 -0.4541 H -0.8611 3.3686 -0.2399

C 1.4059 2.4106 0.2393 C -3.4559 3.6368 -0.7857 H -0.8611 -3.3687 0.2399

C 1.4592 0.0000 0.0000 C -4.7881 3.6524 -1.1109 H -5.4892 -0.3350 0.8230

C 0.7290 -1.2339 -0.0715 C -5.5106 2.4455 -1.1324 H -6.5623 -2.4553 1.4373

C 1.4058 -2.4106 -0.2393 C -4.9049 1.2643 -0.7812 H -5.2909 -4.5897 1.3700

C 2.8624 0.0000 -0.0000 C 2.8123 2.4190 0.4548 H -2.8694 -4.5628 0.7918

C -0.7292 1.2339 -0.0707 C 3.5447 1.2162 0.3855 H -2.8695 4.5628 -0.7918

C -1.4061 2.4107 -0.2381 C 4.9049 1.2642 0.7808 H -5.2909 4.5897 -1.3700

C -0.7292 -1.2339 0.0707 C 5.5110 2.4455 1.1312 H -6.5624 2.4553 -1.4373

C -1.4593 0.0000 0.0000 C 4.7885 3.6524 1.1101 H -5.4892 0.3350 -0.8230

C -2.8626 -0.0000 0.0000 C 3.4560 3.6368 0.7861 H 5.4895 0.3351 0.8230

C -1.4060 -2.4107 0.2381 C 3.5447 -1.2162 -0.3855 H 6.5628 2.4554 1.4357

C -2.8124 -2.4190 0.4541 C 2.8123 -2.4190 -0.4548 H 5.2914 4.5897 1.3685

C -3.5448 -1.2162 0.3854 C 3.4560 -3.6368 -0.7861 H 2.8694 4.5627 0.7927

C -4.9049 -1.2643 0.7812 C 4.7885 -3.6524 -1.1101 H 2.8694 -4.5627 -0.7927

C -5.5106 -2.4455 1.1324 C 5.5110 -2.4455 -1.1312 H 5.2914 -4.5897 -1.3685

C -4.7881 -3.6524 1.1109 C 4.9049 -1.2642 -0.7808 H 6.5628 -2.4554 -1.4357

C -3.4559 -3.6368 0.7857 H 0.8608 3.3685 0.2420 H 5.4895 -0.3351 -0.8230

C -3.5448 1.2162 -0.3854 H 0.8608 -3.3685 -0.2420

1329
 
Table 3.656: Table of thermodynamic data as a function of temperature for Dinaphtho[1,2,3­

fg:1'

,2',3'-qr]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.374 646.385 646.385 ∞

100 146.002 381.915 960.337 −57.842 678.899 744.861 −389.068 

200 289.433 524.997 706.907 −36.382 661.683 817.698 −213.556 

250 372.033 598.387 677.830 −19.861 653.588 857.637 −179.190 

298.15 452.744 670.830 670.830 0.000 646.385 897.609 −157.254 

300 455.811 673.640 670.839 0.840 646.119 899.166 −156.555 

350 536.527 750.025 676.687 25.669 639.501 941.879 −140.565 

400 611.475 826.635 690.644 54.396 633.787 985.464 −128.686 

450 679.415 902.650 709.986 86.699 628.871 1029.725 −119.525 

500 740.154 977.439 733.004 122.217 624.642 1074.524 −112.252 

600 841.962 1121.755 785.877 201.526 617.853 1165.175 −101.435 

700 922.365 1257.819 843.681 289.897 613.016 1256.812 −93.783 

800 986.737 1385.339 903.506 385.467 609.899 1349.001 −88.079 

900 1039.103 1504.686 963.746 486.845 608.278 1441.480 −83.660 

1000 1082.295 1616.472 1023.490 592.982 607.947 1534.087 −80.131 

1100 1118.315 1721.366 1082.215 703.066 608.657 1626.687 −77.243 

1200 1148.621 1820.008 1139.629 816.455 610.230 1719.159 −74.832 

1300 1174.310 1912.989 1195.576 932.636 612.437 1811.488 −72.785 

1400 1196.227 2000.838 1249.987 1051.192 615.112 1903.633 −71.024 

1500 1215.036 2084.027 1302.841 1171.778 618.155 1995.577 −69.491 

1600 1231.266 2162.974 1354.153 1294.113 621.400 2087.297 −68.142 

1700 1245.343 2238.051 1403.957 1417.960 624.755 2178.780 −66.944 

1800 1257.614 2309.588 1452.299 1543.121 628.124 2270.148 −65.877 

1900 1268.359 2377.878 1499.230 1669.432 631.471 2361.260 −64.914 

2000 1277.811 2443.182 1544.807 1796.750 634.725 2452.233 −64.044 

2100 1286.160 2505.733 1589.086 1924.957 637.788 2543.028 −63.253 

2200 1293.566 2565.739 1632.125 2053.951 640.660 2633.685 −62.530 

2300 1300.159 2623.389 1673.979 2183.643 643.334 2724.216 −61.868 

2400 1306.051 2678.850 1714.700 2313.959 645.720 2814.571 −61.256 

2500 1311.335 2732.275 1754.341 2444.833 647.834 2904.983 −60.695 

2600 1316.088 2783.800 1792.951 2576.209 649.629 2995.161 −60.172 

2700 1320.379 2833.552 1830.576 2708.036 651.112 3085.374 −59.689 

2800 1324.263 2881.642 1867.260 2840.271 652.250 3175.564 −59.240 

2900 1327.790 2928.175 1903.045 2972.876 653.003 3265.651 −58.820 

3000 1331.000 2973.244 1937.971 3105.818 653.431 3355.753 −58.428 

3100 1333.930 3016.936 1972.075 3239.067 653.432 3445.746 −58.059 

3200 1336.611 3059.329 2005.393 3372.596 653.061 3535.841 −57.715 

3300 1339.069 3100.497 2037.957 3506.382 652.295 3626.007 −57.394 

3400 1341.329 3140.506 2069.799 3640.403 651.096 3716.086 −57.090 

3500 1343.411 3179.418 2100.949 3774.642 649.472 3806.184 −56.803 

3600 1345.332 3217.291 2131.435 3909.080 647.453 3896.450 −56.535 

3700 1347.109 3254.176 2161.283 4043.703 644.996 3986.799 −56.282 

3800 1348.755 3290.123 2190.519 4178.497 642.068 4077.142 −56.043 

3900 1350.283 3325.178 2219.165 4313.450 638.723 4167.498 −55.816 

4000 1351.703 3359.382 2247.245 4448.550 634.939 4258.131 −55.604 

4100 1353.026 3392.776 2274.779 4583.788 630.670 4348.765 −55.403 

4200 1354.260 3425.395 2301.787 4719.153 625.954 4439.498 −55.212 

4300 1355.413 3457.275 2328.290 4854.637 620.770 4530.229 −55.030 

4400 1356.492 3488.448 2354.304 4990.233 615.132 4621.208 −54.860 

4500 1357.502 3518.944 2379.848 5125.933 609.058 4712.393 −54.699 

4600 1358.449 3548.791 2404.936 5261.731 602.480 4803.730 −54.547 

4700 1359.339 3578.015 2429.585 5397.621 595.418 4895.065 −54.401 

4800 1360.176 3606.643 2453.810 5533.597 587.932 4986.695 −54.265 

4900 1360.964 3634.697 2477.625 5669.655 579.925 5078.306 −54.134 

5000 1361.707 3662.200 2501.042 5805.789 571.521 5170.332 −54.013 

1330
 
3.657. Tetrabenzo[a,c,hi,qr]pentacene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 192-58-5 

Point Group: C2v 

Length: 17.82 Å 

Width: 11.65 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.529 

Cartesian coordinates:

C -3.6759 2.8293 0.0000 C 0.0090 -0.7052 0.0000 H -2.4756 4.6176 0.0000

C -1.2721 2.8303 0.0000 C 1.2285 -1.3830 0.0000 H -4.6292 -3.3787 0.0000

C -2.4752 3.5227 0.0000 C 1.2276 1.3838 0.0000 H -2.4725 -4.6191 0.0000

C -3.6927 1.4300 0.0000 C 2.4486 0.7058 0.0000 H -0.3154 -3.3788 0.0000

C -3.6918 -1.4323 0.0000 C 2.4490 -0.7043 0.0000 H -6.1734 2.4866 0.0000

C -3.6740 -2.8316 0.0000 C 3.7096 1.4326 0.0000 H -8.3268 1.2419 0.0000

C -2.4729 -3.5242 0.0000 C 4.9259 0.7294 0.0000 H -8.3261 -1.2469 0.0000

C -1.2702 -2.8310 0.0000 C 6.1334 1.4499 0.0000 H -6.1720 -2.4903 0.0000

C -2.4728 0.7214 0.0000 C 6.1354 2.8310 0.0000 H 1.2296 -2.4900 0.0000

C -2.4724 -0.7230 0.0000 C 4.9253 3.5304 0.0000 H 1.2281 2.4908 0.0000

C -1.2526 -1.4336 0.0000 C 3.7300 2.8386 0.0000 H 7.0826 0.8924 0.0000

C -1.2535 1.4329 0.0000 C 4.9264 -0.7264 0.0000 H 7.0826 3.3801 0.0000

C -4.9521 -0.7038 0.0000 C 3.7105 -1.4304 0.0000 H 4.9279 4.6252 0.0000

C -4.9525 0.7007 0.0000 C 3.7317 -2.8363 0.0000 H 2.7724 3.3818 0.0000

C -6.1807 1.3858 0.0000 C 4.9274 -3.5274 0.0000 H 2.7745 -3.3801 0.0000

C -7.3775 0.6966 0.0000 C 6.1371 -2.8273 0.0000 H 4.9306 -4.6222 0.0000

C -7.3770 -0.7011 0.0000 C 6.1343 -1.4462 0.0000 H 7.0846 -3.3758 0.0000

C -6.1799 -1.3896 0.0000 H -4.6314 3.3757 0.0000 H 7.0831 -0.8881 0.0000

C 0.0086 0.7053 0.0000 H -0.3176 3.3787 0.0000

1331
 
Table 3.657: Table of thermodynamic data as a function of temperature for Tetrabenzo[a,c,hi,qr]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.994 575.892 575.892 ∞

100 148.932 405.220 984.287 −57.907 608.341 671.973 −350.995 

200 289.614 549.247 730.872 −36.325 591.247 742.411 −193.894 

250 371.419 622.591 701.850 −19.815 583.141 781.139 −163.207 

298.15 451.478 694.868 694.868 0.000 575.892 819.949 −143.649 

300 454.523 697.670 694.876 0.838 575.624 821.461 −143.026 

350 534.756 773.818 700.707 25.589 568.928 862.979 −128.790 

400 609.408 850.170 714.620 54.220 563.117 905.381 −118.228 

450 677.195 925.931 733.899 86.415 558.094 948.471 −110.093 

500 737.882 1000.483 756.842 121.821 553.752 992.112 −103.643 

600 839.745 1144.387 809.547 200.904 546.738 1080.480 −94.062 

700 920.288 1280.120 867.178 289.059 541.685 1169.871 −87.295 

800 984.817 1407.373 926.836 384.429 538.369 1259.844 −82.258 

900 1037.336 1526.502 986.920 485.624 536.563 1350.131 −78.358 

1000 1080.671 1638.110 1046.518 591.591 536.063 1440.565 −75.246 

1100 1116.823 1742.855 1105.110 701.519 536.617 1531.009 −72.700 

1200 1147.251 1841.373 1162.402 814.766 538.047 1621.339 −70.574 

1300 1173.052 1934.249 1218.237 930.815 540.123 1711.537 −68.769 

1400 1195.070 2022.008 1272.544 1049.250 542.678 1801.560 −67.216 

1500 1213.971 2105.120 1325.303 1169.726 545.609 1891.391 −65.863 

1600 1230.286 2184.001 1376.528 1291.958 548.752 1981.005 −64.672 

1700 1244.439 2259.022 1426.251 1415.711 552.012 2070.388 −63.614 

1800 1256.779 2330.509 1474.517 1540.786 555.295 2159.662 −62.670 

1900 1267.586 2398.756 1521.379 1667.016 558.561 2248.684 −61.819 

2000 1277.094 2464.021 1566.891 1794.260 561.741 2337.571 −61.050 

2100 1285.495 2526.538 1611.111 1922.398 564.735 2426.284 −60.349 

2200 1292.947 2586.515 1654.093 2051.327 567.543 2514.862 −59.709 

2300 1299.582 2644.138 1695.894 2180.960 570.157 2603.316 −59.122 

2400 1305.512 2699.575 1736.567 2311.220 572.487 2691.598 −58.580 

2500 1310.831 2752.978 1776.162 2442.042 574.549 2779.938 −58.082 

2600 1315.617 2804.485 1814.728 2573.368 576.296 2868.048 −57.619 

2700 1319.937 2854.219 1852.312 2705.150 577.733 2956.192 −57.190 

2800 1323.847 2902.294 1888.958 2837.342 578.828 3044.317 −56.791 

2900 1327.398 2948.813 1924.707 2969.907 579.541 3132.340 −56.418 

3000 1330.631 2993.869 1959.598 3102.811 579.931 3220.378 −56.071 

3100 1333.582 3037.549 1993.670 3236.024 579.896 3308.309 −55.743 

3200 1336.282 3079.931 2026.957 3369.519 579.491 3396.344 −55.438 

3300 1338.758 3121.090 2059.492 3503.273 578.692 3484.450 −55.153 

3400 1341.034 3161.090 2091.306 3637.264 577.464 3572.470 −54.883 

3500 1343.130 3199.994 2122.430 3771.474 575.811 3660.510 −54.629 

3600 1345.065 3237.858 2152.890 3905.885 573.764 3748.719 −54.391 

3700 1346.855 3274.736 2182.714 4040.482 571.281 3837.011 −54.168 

3800 1348.514 3310.677 2211.927 4175.251 568.329 3925.298 −53.956 

3900 1350.053 3345.725 2240.551 4310.181 564.960 4013.600 −53.755 

4000 1351.484 3379.924 2268.609 4445.258 561.154 4102.178 −53.568 

4100 1352.817 3413.312 2296.123 4580.474 556.864 4190.758 −53.390 

4200 1354.060 3445.927 2323.113 4715.819 552.126 4279.437 −53.221 

4300 1355.221 3477.802 2349.597 4851.283 546.923 4368.116 −53.061 

4400 1356.308 3508.971 2375.594 4986.860 541.266 4457.042 −52.911 

4500 1357.325 3539.462 2401.120 5122.543 535.174 4546.175 −52.770 

4600 1358.280 3569.306 2426.192 5258.323 528.579 4635.461 −52.636 

4700 1359.177 3598.527 2450.825 5394.197 521.500 4724.744 −52.509 

4800 1360.020 3627.151 2475.035 5530.157 513.999 4814.323 −52.389 

4900 1360.814 3655.202 2498.835 5666.199 505.977 4903.884 −52.275 

5000 1361.563 3682.702 2522.238 5802.318 497.558 4993.860 −52.169 

1332
 
3.658. Dinaphtho[1,8-bc:1'

,8'-mn]picene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 128721-02-8 

Point Group: C2v 

Length: 20.29 Å 

Width: 9.188 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.209 

Cartesian coordinates:

C -5.0287 -1.4957 0.0000 C 5.7372 -0.2607 0.0000 H 5.2139 3.1198 0.0000

C -3.5859 -1.4701 0.0000 C 5.0283 -1.4969 0.0000 H 5.1875 -3.6445 0.0000

C -2.8856 -0.3040 0.0000 C 3.5856 -1.4710 0.0000 H 7.6650 -3.6483 0.0000

C -3.5756 0.9777 0.0000 C 5.7545 2.1606 0.0000 H 8.9304 -1.5107 0.0000

C -5.0358 0.9824 0.0000 C 7.1638 2.1491 0.0000 H 3.0482 -2.4337 0.0000

C -5.7373 -0.2594 0.0000 C 7.8515 0.9644 0.0000 H 3.3951 3.1039 0.0000

C -2.8636 2.1398 0.0000 C 7.1478 -0.2695 0.0000 H 0.9069 3.1018 0.0000

C -1.4386 2.1383 0.0000 C 5.7261 -2.6902 0.0000 H -1.2420 -2.4333 0.0000

C -0.7291 0.9710 0.0000 C 7.1339 -2.6905 0.0000 H 1.2414 -2.4336 0.0000

C -1.4248 -0.3025 0.0000 C 7.8346 -1.5109 0.0000 H -0.9061 3.1021 0.0000

C 0.7293 0.9708 0.0000 C -7.1479 -0.2678 0.0000 H -3.3943 3.1048 0.0000

C 1.4247 -0.3029 0.0000 C -7.8514 0.9662 0.0000 H -3.0487 -2.4329 0.0000

C 0.7118 -1.4681 0.0000 C -7.1634 2.1508 0.0000 H -5.2134 3.1211 0.0000

C -0.7122 -1.4680 0.0000 C -5.7541 2.1620 0.0000 H -7.7008 3.1049 0.0000

C 1.4392 2.1379 0.0000 C -5.7267 -2.6888 0.0000 H -8.9470 0.9522 0.0000

C 2.8641 2.1391 0.0000 C -7.1344 -2.6889 0.0000 H -8.9307 -1.5087 0.0000

C 3.5759 0.9768 0.0000 C -7.8349 -1.5091 0.0000 H -7.6658 -3.6465 0.0000

C 2.8855 -0.3048 0.0000 H 8.9472 0.9502 0.0000 H -5.1883 -3.6433 0.0000

C 5.0361 0.9812 0.0000 H 7.7014 3.1032 0.0000

1333
 
Table 3.658: Table of thermodynamic data as a function of temperature for Dinaphtho[1,8-bc:1'

,8'­

mn]picene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −67.241 736.558 736.558 ∞

100 147.206 404.051 986.726 −58.268 768.646 832.395 −434.790 

200 291.700 547.997 731.374 −36.675 751.563 902.978 −235.829 

250 375.103 621.989 702.062 −20.018 743.603 941.752 −196.764 

298.15 456.171 695.008 695.008 0.000 736.558 980.573 −171.789 

300 459.246 697.839 695.016 0.847 736.299 982.085 −170.993 

350 540.054 774.763 700.907 25.850 729.856 1023.575 −152.757 

400 614.950 851.841 714.959 54.753 724.317 1065.911 −139.191 

450 682.761 928.259 734.423 87.226 719.572 1108.902 −128.715 

500 743.335 1003.392 757.576 122.908 715.506 1152.411 −120.389 

600 844.774 1148.255 810.727 202.517 709.017 1240.438 −107.988 

700 924.820 1284.726 868.797 291.150 704.442 1329.404 −99.199 

800 988.874 1412.553 928.866 386.950 701.555 1418.886 −92.642 

900 1040.967 1532.135 989.326 488.528 700.134 1508.632 −87.557 

1000 1083.928 1644.105 1049.266 594.839 699.977 1598.484 −83.495 

1100 1119.752 1749.145 1108.167 705.076 700.840 1688.313 −80.170 

1200 1149.893 1847.905 1165.738 818.601 702.549 1778.001 −77.393 

1300 1175.441 1940.982 1221.827 934.902 704.876 1867.536 −75.037 

1400 1197.238 2028.911 1276.365 1053.564 707.658 1956.877 −73.010 

1500 1215.943 2112.165 1329.334 1174.247 710.796 2046.010 −71.247 

1600 1232.085 2191.168 1380.751 1296.668 714.127 2134.914 −69.696 

1700 1246.085 2266.293 1430.651 1420.592 717.560 2223.575 −68.321 

1800 1258.288 2337.871 1479.079 1545.825 721.001 2312.117 −67.094 

1900 1268.975 2406.195 1526.090 1672.199 724.411 2400.399 −65.990 

2000 1278.374 2471.529 1571.741 1799.577 727.725 2488.538 −64.993 

2100 1286.678 2534.106 1616.088 1927.838 730.842 2576.497 −64.086 

2200 1294.043 2594.136 1659.190 2056.881 733.763 2664.316 −63.258 

2300 1300.600 2651.806 1701.102 2186.619 736.483 2752.006 −62.499 

2400 1306.459 2707.285 1741.878 2316.978 738.912 2839.519 −61.799 

2500 1311.714 2760.726 1781.569 2447.891 741.065 2927.085 −61.157 

2600 1316.442 2812.266 1820.226 2579.303 742.897 3014.418 −60.559 

2700 1320.709 2862.030 1857.895 2711.164 744.414 3101.783 −60.006 

2800 1324.572 2910.132 1894.621 2843.431 745.583 3189.126 −59.493 

2900 1328.079 2956.675 1930.445 2976.067 746.367 3276.363 −59.012 

3000 1331.272 3001.754 1965.408 3109.037 746.823 3363.615 −58.565 

3100 1334.185 3045.454 1999.547 3242.312 746.850 3450.755 −58.144 

3200 1336.851 3087.856 2032.898 3375.866 746.503 3537.999 −57.751 

3300 1339.296 3129.031 2065.493 3509.675 745.760 3625.311 −57.383 

3400 1341.544 3169.047 2097.365 3643.718 744.584 3712.537 −57.035 

3500 1343.614 3207.965 2128.543 3777.977 742.981 3799.780 −56.707 

3600 1345.524 3245.843 2159.055 3912.436 740.981 3887.191 −56.401 

3700 1347.291 3282.733 2188.928 4047.078 738.543 3974.685 −56.111 

3800 1348.929 3318.685 2218.188 4181.890 735.633 4062.172 −55.837 

3900 1350.448 3353.744 2246.857 4316.859 732.305 4149.672 −55.577 

4000 1351.861 3387.953 2274.959 4451.976 728.537 4237.447 −55.334 

4100 1353.176 3421.350 2302.514 4587.228 724.284 4325.225 −55.103 

4200 1354.404 3453.973 2329.543 4722.608 719.582 4413.100 −54.884 

4300 1355.550 3485.856 2356.064 4858.106 714.412 4500.973 −54.675 

4400 1356.622 3517.032 2382.097 4993.716 708.787 4589.094 −54.478 

4500 1357.627 3547.531 2407.658 5129.429 702.726 4677.420 −54.293 

4600 1358.569 3577.380 2432.763 5265.239 696.161 4765.899 −54.117 

4700 1359.455 3606.608 2457.429 5401.141 689.110 4854.374 −53.949 

4800 1360.287 3635.238 2481.669 5537.128 681.636 4943.145 −53.791 

4900 1361.071 3663.294 2505.499 5673.196 673.640 5031.897 −53.640 

5000 1361.809 3690.799 2528.931 5809.341 665.247 5121.063 −53.498 

1334
 
3.659. Pyreno[2,1-b]picene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 119000-35-0 

Point Group: Cs 

Length: 22.18 Å 

Width: 9.539 Å 

Breadth: 3.885 Å 

L/B Ratio: 2.325 

Cartesian coordinates:

C 8.0819 -1.0704 0.0000 C -0.1263 1.4451 0.0000 H 8.1880 2.3400 0.0000

C 8.6072 0.2277 0.0000 C -1.0402 2.5573 0.0000 H 5.9082 3.2819 0.0000

C 7.7724 1.3260 0.0000 C -2.3766 2.3572 0.0000 H 3.4396 2.9384 0.0000

C 6.3740 1.1542 0.0000 C -2.0821 -0.0738 0.0000 H 2.1039 -2.8733 0.0000

C 5.4810 2.2726 0.0000 C -2.9378 1.0312 0.0000 H 4.3743 -3.7961 0.0000

C 4.1350 2.0847 0.0000 C -3.9833 -1.5736 0.0000 H 6.8276 -3.4506 0.0000

C 3.5688 0.7710 0.0000 C -2.6308 -1.3819 0.0000 H 1.6569 2.6765 0.0000

C 2.5242 -1.8599 0.0000 C -4.8734 -0.4688 0.0000 H -0.1623 -1.9773 0.0000

C 4.4183 -0.3358 0.0000 C -4.3544 0.8332 0.0000 H -0.6211 3.5701 0.0000

C 3.8808 -1.6684 0.0000 C -5.2591 1.9466 0.0000 H -3.0759 3.2071 0.0000

C 4.8025 -2.7870 0.0000 C -6.6021 1.7632 0.0000 H -4.4121 -2.5876 0.0000

C 6.1366 -2.5997 0.0000 C -6.3033 -0.6719 0.0000 H -1.9383 -2.2377 0.0000

C 6.7087 -1.2698 0.0000 C -7.1598 0.4431 0.0000 H -4.8276 2.9591 0.0000

C 5.8373 -0.1493 0.0000 C -8.5599 0.2508 0.0000 H -7.2875 2.6185 0.0000

C 1.6294 -0.7482 0.0000 C -9.0855 -1.0195 0.0000 H -9.2186 1.1267 0.0000

C 2.1434 0.5733 0.0000 C -8.2321 -2.1375 0.0000 H -10.1699 -1.1706 0.0000

C 1.2483 1.6530 0.0000 C -6.8681 -1.9677 0.0000 H -8.6635 -3.1438 0.0000

C 0.2404 -0.9514 0.0000 H 8.7608 -1.9307 0.0000 H -6.1896 -2.8345 0.0000

C -0.6441 0.1215 0.0000 H 9.6937 0.3658 0.0000

1335
 
Table 3.659: Table of thermodynamic data as a function of temperature for Pyreno[2,1-b]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −66.420 576.943 576.943 ∞

100 144.411 404.300 981.073 −57.677 609.622 673.346 −351.713 

200 288.773 546.233 728.113 −36.376 592.247 744.015 −194.313 

250 372.071 619.562 699.032 −19.868 584.140 782.895 −163.574 

298.15 452.924 692.030 692.030 0.000 576.943 821.847 −143.981 

300 455.989 694.841 692.039 0.841 576.678 823.364 −143.357 

350 536.549 771.244 697.889 25.675 570.066 865.017 −129.094 

400 611.253 847.841 711.848 54.397 564.346 907.541 −118.510 

450 678.966 923.817 731.188 86.683 559.414 950.743 −110.357 

500 739.534 998.549 754.200 122.174 555.158 994.484 −103.891 

600 841.171 1142.733 807.048 201.411 548.296 1083.031 −94.284 

700 921.564 1278.674 864.815 289.701 543.378 1172.576 −87.497 

800 986.002 1406.090 924.598 385.194 540.185 1262.685 −82.443 

900 1038.462 1525.356 984.796 486.504 538.495 1353.094 −78.530 

1000 1081.749 1637.079 1044.498 592.581 538.104 1443.637 −75.406 

1100 1117.855 1741.925 1103.185 702.615 538.764 1534.179 −72.851 

1200 1148.236 1840.531 1160.563 815.962 540.295 1624.597 −70.715 

1300 1173.987 1933.484 1216.478 932.108 542.467 1714.875 −68.903 

1400 1195.955 2021.310 1270.858 1050.633 545.113 1804.972 −67.343 

1500 1214.806 2104.482 1323.685 1171.195 548.130 1894.869 −65.984 

1600 1231.071 2183.416 1374.973 1293.509 551.354 1984.545 −64.787 

1700 1245.177 2258.482 1424.754 1417.337 554.690 2073.984 −63.724 

1800 1257.471 2330.010 1473.075 1542.484 558.045 2163.309 −62.776 

1900 1268.235 2398.293 1519.987 1668.781 561.378 2252.380 −61.921 

2000 1277.703 2463.591 1565.547 1796.087 564.621 2341.311 −61.148 

2100 1286.066 2526.137 1609.811 1924.284 567.673 2430.066 −60.443 

2200 1293.482 2586.139 1652.835 2053.269 570.536 2518.682 −59.800 

2300 1300.085 2643.785 1694.675 2182.954 573.203 2607.173 −59.210 

2400 1305.985 2699.243 1735.384 2313.263 575.582 2695.490 −58.665 

2500 1311.276 2752.665 1775.013 2444.130 577.690 2783.862 −58.164 

2600 1316.036 2804.189 1813.612 2575.500 579.479 2872.001 −57.698 

2700 1320.331 2853.938 1851.226 2707.322 580.957 2960.175 −57.267 

2800 1324.220 2902.027 1887.901 2839.553 582.090 3048.327 −56.866 

2900 1327.750 2948.558 1923.677 2972.154 582.839 3136.376 −56.491 

3000 1330.964 2993.626 1958.595 3105.092 583.263 3224.439 −56.141 

3100 1333.897 3037.317 1992.692 3238.338 583.261 3312.393 −55.812 

3200 1336.581 3079.709 2026.002 3371.863 582.887 3400.451 −55.506 

3300 1339.041 3120.876 2058.559 3505.646 582.117 3488.579 −55.218 

3400 1341.303 3160.885 2090.395 3639.665 580.916 3576.620 −54.947 

3500 1343.387 3199.796 2121.539 3773.901 579.290 3664.680 −54.691 

3600 1345.310 3237.668 2152.019 3908.337 577.268 3752.908 −54.452 

3700 1347.088 3274.552 2181.861 4042.958 574.809 3841.219 −54.227 

3800 1348.735 3310.499 2211.091 4177.750 571.879 3929.525 −54.014 

3900 1350.265 3345.553 2239.732 4312.701 568.532 4017.844 −53.812 

4000 1351.686 3379.757 2267.807 4447.800 564.747 4106.439 −53.623 

4100 1353.010 3413.150 2295.337 4583.035 560.476 4195.036 −53.444 

4200 1354.245 3445.769 2322.341 4718.399 555.758 4283.731 −53.275 

4300 1355.399 3477.649 2348.839 4853.882 550.573 4372.425 −53.113 

4400 1356.478 3508.822 2374.850 4989.476 544.933 4461.366 −52.962 

4500 1357.489 3539.317 2400.389 5125.175 538.858 4550.514 −52.820 

4600 1358.437 3569.164 2425.474 5260.972 532.279 4639.814 −52.686 

4700 1359.328 3598.388 2450.120 5396.861 525.216 4729.112 −52.557 

4800 1360.165 3627.015 2474.341 5532.836 517.729 4818.704 −52.437 

4900 1360.954 3655.069 2498.153 5668.892 509.721 4908.278 −52.322 

5000 1361.697 3682.572 2521.567 5805.025 501.316 4998.267 −52.215 

1336
 
3.660. Dibenzo[b,tuv]naphtho[2,1-m]picene
 

Formula: C36H20 

Mass: 452.544 g/mol 

CAS Number: 13354-54-6 

Point Group: Cs 

Length: 22.29 Å 

Width: 9.202 Å 

Breadth: 3.886 Å 

L/B Ratio: 2.423 

Cartesian coordinates:

C 8.1787 -1.7800 0.0000 C 0.0918 1.1290 0.0000 H 8.3998 1.6275 0.0000

C 8.7568 -0.4880 0.0000 C -0.7632 2.2802 0.0000 H 6.3546 -2.9258 0.0000

C 7.9608 0.6232 0.0000 C -2.1117 2.1546 0.0000 H 6.1840 2.6380 0.0000

C 6.8198 -1.9281 0.0000 C -1.9358 -0.2816 0.0000 H 3.9574 3.6708 0.0000

C 5.9634 -0.7921 0.0000 C -2.7379 0.8645 0.0000 H 1.4852 3.4411 0.0000

C 6.5424 0.4963 0.0000 C -3.9129 -1.6839 0.0000 H -0.1381 -2.2911 0.0000

C 5.7173 1.6451 0.0000 C -2.5543 -1.5614 0.0000 H 2.0884 -3.3257 0.0000

C 4.3430 1.5222 0.0000 C -4.7484 -0.5347 0.0000 H 4.5676 -3.0970 0.0000

C 3.4838 2.6822 0.0000 C -4.1650 0.7380 0.0000 H -0.2861 3.2722 0.0000

C 2.1397 2.5560 0.0000 C -5.0105 1.8959 0.0000 H -2.7623 3.0425 0.0000

C 1.5024 1.2616 0.0000 C -6.3617 1.7808 0.0000 H -4.3933 -2.6745 0.0000

C 0.3304 -1.2938 0.0000 C -6.1858 -0.6658 0.0000 H -1.9095 -2.4535 0.0000

C 2.3111 0.1122 0.0000 C -6.9850 0.4912 0.0000 H -4.5275 2.8849 0.0000

C 1.7135 -1.1763 0.0000 C -8.3935 0.3694 0.0000 H -7.0026 2.6700 0.0000

C 2.5635 -2.3380 0.0000 C -8.9822 -0.8725 0.0000 H -9.0070 1.2775 0.0000

C 3.9107 -2.2133 0.0000 C -8.1860 -2.0325 0.0000 H -10.0728 -0.9690 0.0000

C 4.5427 -0.9216 0.0000 C -6.8156 -1.9319 0.0000 H -8.6679 -3.0156 0.0000

C 3.7424 0.2266 0.0000 H 8.8343 -2.6569 0.0000 H -6.1814 -2.8315 0.0000

C -0.4936 -0.1565 0.0000 H 9.8475 -0.3929 0.0000

1337
 
Table 3.660: Table of thermodynamic 

Dibenzo[b,tuv]naphtho[2,1-m]picene. 

data as a function of temperature for 

[J mol−1 K−1] [kJ mol−1] 

T [K] 

0 

100 

200 

250 

C◦

p

0.0 

145.802 

288.886 

371.604 

S ◦

0.0 

408.382 

550.920 

624.209 

− G◦−H◦(298 K) 

T

∞

985.530 

732.589 

703.549 

H◦(T) − H◦(Tr) 

−66.586 

−57.715 

−36.334 

−19.835 

Δf H◦

582.311 

614.952 

597.657 

589.540 

Δf G◦

582.311 

678.268 

748.487 

787.134 

log Kf

∞

−354.284 

−195.481 

−164.459 

298.15 452.060 696.559 696.559 0.000 582.311 825.864 −144.685 

300 

350 

400 

450 

500 

455.114 

535.420 

609.987 

677.644 

738.205 

699.364 

775.612 

852.048 

927.870 

1002.463 

696.567 

702.406 

716.336 

735.636 

758.602 

0.839 

25.622 

54.285 

86.505 

121.931 

582.044 

575.381 

569.601 

564.604 

560.281 

827.373 

868.804 

911.114 

954.109 

997.651 

−144.055 

−129.659 

−118.977 

−110.748 

−104.222 

600 

700 

800 

900 

1000 

839.901 

920.381 

984.908 

1037.451 

1080.814 

1146.409 

1282.160 

1409.425 

1528.566 

1640.187 

811.348 

869.011 

928.696 

988.802 

1048.420 

201.037 

289.204 

384.583 

485.787 

591.768 

553.290 

548.249 

544.942 

543.146 

542.659 

1085.819 

1175.006 

1264.775 

1354.856 

1445.083 

−94.527 

−87.678 

−82.580 

−78.632 

−75.482 

1100 

1200 

1300 

1400 

1500 

1116.992 

1147.438 

1173.251 

1195.275 

1214.178 

1744.947 

1843.481 

1936.372 

2024.147 

2107.273 

1107.028 

1164.335 

1220.184 

1274.504 

1327.276 

701.711 

814.976 

931.045 

1049.500 

1169.996 

543.228 

544.676 

546.772 

549.346 

552.299 

1535.319 

1625.438 

1715.425 

1805.235 

1894.851 

−72.905 

−70.752 

−68.925 

−67.353 

−65.983 

1600 

1700 

1800 

1900 

2000 

1230.490 

1244.639 

1256.973 

1267.773 

1277.274 

2186.168 

2261.200 

2332.699 

2400.955 

2466.230 

1378.512 

1428.246 

1476.523 

1523.395 

1568.916 

1292.249 

1416.022 

1541.116 

1667.365 

1794.628 

555.462 

558.743 

562.045 

565.330 

568.529 

1984.250 

2073.415 

2162.471 

2251.274 

2339.940 

−64.778 

−63.707 

−62.752 

−61.891 

−61.112 

2100 

2200 

2300 

2400 

2500 

1285.667 

1293.110 

1299.738 

1305.661 

1310.972 

2528.756 

2588.740 

2646.371 

2701.814 

2755.224 

1613.145 

1656.136 

1697.945 

1738.625 

1778.228 

1922.783 

2051.730 

2181.378 

2311.654 

2442.490 

571.540 

574.364 

576.995 

579.341 

581.417 

2428.431 

2516.787 

2605.019 

2693.077 

2781.193 

−60.403 

−59.755 

−59.161 

−58.612 

−58.109 

2600 

2700 

2800 

2900 

3000 

1315.751 

1320.064 

1323.969 

1327.514 

1330.741 

2806.736 

2856.475 

2904.554 

2951.077 

2996.137 

1816.801 

1854.392 

1891.044 

1926.799 

1961.696 

2573.830 

2705.625 

2837.830 

2970.407 

3103.322 

583.177 

584.628 

585.734 

586.459 

586.861 

2869.077 

2956.997 

3044.896 

3132.692 

3220.504 

−57.639 

−57.205 

−56.802 

−56.425 

−56.073 

3100 

3200 

3300 

3400 

3500 

1333.686 

1336.381 

1338.853 

1341.124 

1343.217 

3039.820 

3082.206 

3123.367 

3163.370 

3202.277 

1995.773 

2029.065 

2061.605 

2093.425 

2124.553 

3236.545 

3370.051 

3503.814 

3637.815 

3772.033 

586.836 

586.442 

585.653 

584.433 

582.790 

3308.207 

3396.015 

3483.893 

3571.686 

3659.497 

−55.742 

−55.433 

−55.144 

−54.871 

−54.614 

3600 

3700 

3800 

3900 

4000 

1345.148 

1346.934 

1348.589 

1350.125 

1351.553 

3240.144 

3277.024 

3312.967 

3348.017 

3382.217 

2155.018 

2184.846 

2214.063 

2242.691 

2270.753 

3906.453 

4041.058 

4175.835 

4310.772 

4445.856 

580.751 

578.277 

575.332 

571.970 

568.171 

3747.478 

3835.542 

3923.600 

4011.673 

4100.021 

−54.373 

−54.147 

−53.933 

−53.729 

−53.540 

4100 

4200 

4300 

4400 

4500 

1352.883 

1354.123 

1355.282 

1356.366 

1357.382 

3415.607 

3448.224 

3480.101 

3511.270 

3541.763 

2298.271 

2325.264 

2351.752 

2377.751 

2403.281 

4581.079 

4716.430 

4851.901 

4987.484 

5123.172 

563.888 

559.157 

553.960 

548.309 

542.223 

4188.372 

4276.822 

4365.271 

4453.967 

4542.870 

−53.359 

−53.189 

−53.026 

−52.874 

−52.731 

4600 

4700 

4800 

4900 

5000 

1358.334 

1359.229 

1360.071 

1360.863 

1361.609 

3571.608 

3600.830 

3629.455 

3657.507 

3685.008 

2428.356 

2452.992 

2477.205 

2501.007 

2524.413 

5258.958 

5394.837 

5530.802 

5666.849 

5802.973 

535.633 

528.560 

521.063 

513.046 

504.632 

4631.926 

4720.979 

4810.327 

4899.658 

4989.403 

−52.596 

−52.467 

−52.346 

−52.230 

−52.123 

1338
 
3.661. Diphenanthro[3,4-c:4'

,3'-g]phenanthrene
 

Formula: C38H22 

Mass: 478.581 g/mol 

CAS Number: 20495-14-1 

Point Group: C2 

Length: 12.83 Å 

Width: 11.44 Å 

Breadth: 8.253 Å 

L/B Ratio: 1.121 

Cartesian coordinates:

C 2.4422 0.6637 -1.3699 C 0.9495 2.8832 1.0234 H 1.9485 -2.8243 2.9740

C 1.7285 -0.5575 -1.4100 C 0.3759 1.6657 0.6170 H 3.1954 -0.6982 3.3529

C 2.4733 -1.7548 -1.3914 C 2.0007 2.8959 1.9882 H 3.3367 1.7013 3.1623

C 3.8752 -1.7177 -1.2112 C 2.4595 1.7257 2.5060 H 2.4560 3.8546 2.2607

C 4.5335 -0.5154 -1.1256 C 1.7600 0.5083 2.2488 H 0.9297 5.0517 0.8320

C 3.8098 0.6848 -1.2328 C 0.5949 0.5123 1.4605 H -0.9234 5.0519 -0.8379

C 0.2936 -0.6163 -1.5938 C -0.2940 -0.6154 1.5938 H -2.4550 3.8545 -2.2610

C -0.2462 -1.8258 -2.0551 C 0.2454 -1.8251 2.0550 H -3.3366 1.7012 -3.1618

C 0.5201 -3.0342 -1.9996 C 1.5479 -1.8641 2.6301 H -3.1968 -0.6984 -3.3512

C 1.8228 -3.0084 -1.6260 C 2.2438 -0.7079 2.8097 H -4.4312 -2.6585 1.1590

C -1.5489 -1.8645 -2.6297 C -0.5214 -3.0331 1.9995 H -1.8924 1.6115 1.4594

C -2.2449 -0.7083 -2.8085 C -1.8243 -3.0067 1.6269 H -4.3439 1.6427 1.2063

C -1.7606 0.5078 -2.2478 C -2.4743 -1.7528 1.3923 H -5.6195 -0.4790 0.9907

C -0.5950 0.5115 -1.4600 C -1.7289 -0.5559 1.4104 H -1.9496 -2.8247 -2.9738

C -2.4594 1.7254 -2.5055 C -2.4419 0.6657 1.3700 H 0.0247 -3.9772 -2.2577

C -1.9995 2.8957 -1.9890 C -3.8094 0.6874 1.2328 H 2.4091 -3.9303 -1.5425

C -0.9473 2.8831 -1.0251 C -4.5338 -0.5124 1.1260 H 4.4295 -2.6615 -1.1571

C -0.3749 1.6655 -0.6176 C -3.8762 -1.7150 1.2122 H 5.6192 -0.4825 -0.9902

C -0.4926 4.1144 -0.4687 H -0.0259 -3.9763 2.2568 H 4.3448 1.6397 -1.2066

C 0.4969 4.1143 0.4649 H -2.4114 -3.9282 1.5451 H 1.8933 1.6098 -1.4593

1339
 
Table 3.661: Table of thermodynamic data as a function of temperature for Diphenanthro[3,4-c:4'

,3'­

g]phenanthrene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −71.500 755.233 755.233 ∞

100 156.011 396.560 1019.400 −62.284 790.755 865.516 −452.090 

200 311.865 549.907 746.259 −39.270 771.746 947.895 −247.560 

250 401.681 629.085 714.866 −21.445 762.967 992.949 −207.461 

298.15 488.812 707.308 707.308 0.000 755.233 1037.966 −181.844 

300 492.113 710.342 707.317 0.907 754.949 1039.718 −181.027 

350 578.770 792.779 713.630 27.702 747.907 1087.754 −162.335 

400 658.932 875.377 728.689 58.675 741.877 1136.714 −148.437 

450 731.413 957.251 749.547 93.467 736.733 1186.384 −137.709 

500 796.103 1037.727 774.355 131.686 732.347 1236.615 −129.186 

600 904.407 1192.843 831.295 216.929 725.407 1338.161 −116.495 

700 989.933 1338.933 893.491 311.809 720.595 1440.704 −107.504 

800 1058.471 1475.756 957.817 414.351 717.656 1543.784 −100.797 

900 1114.301 1603.758 1022.556 523.081 716.342 1647.123 −95.595 

1000 1160.413 1723.622 1086.734 636.888 716.431 1750.550 −91.437 

1100 1198.915 1836.081 1149.798 754.911 717.653 1853.925 −88.034 

1200 1231.344 1941.830 1211.439 876.469 719.815 1957.120 −85.189 

1300 1258.856 2041.506 1271.494 1001.016 722.669 2060.122 −82.775 

1400 1282.345 2135.679 1329.889 1128.107 726.035 2162.888 −80.697 

1500 1302.514 2224.857 1386.607 1257.375 729.803 2265.402 −78.887 

1600 1319.926 2309.489 1441.665 1388.517 733.795 2367.643 −77.294 

1700 1335.034 2389.973 1495.100 1521.283 737.911 2469.597 −75.880 

1800 1348.207 2466.663 1546.963 1655.460 742.047 2571.397 −74.618 

1900 1359.745 2539.872 1597.309 1790.870 746.164 2672.894 −73.481 

2000 1369.897 2609.882 1646.200 1927.363 750.184 2774.213 −72.454 

2100 1378.866 2676.941 1693.698 2064.810 754.004 2875.315 −71.518 

2200 1386.823 2741.273 1739.863 2203.102 757.621 2976.244 −70.664 

2300 1393.908 2803.079 1784.755 2342.146 761.029 3077.012 −69.880 

2400 1400.240 2862.539 1828.431 2481.859 764.131 3177.571 −69.157 

2500 1405.918 2919.817 1870.948 2622.172 766.944 3278.164 −68.492 

2600 1411.028 2975.059 1912.358 2763.023 769.418 3378.489 −67.873 

2700 1415.640 3028.400 1952.711 2904.361 771.559 3478.825 −67.301 

2800 1419.816 3079.960 1992.054 3046.137 773.333 3579.120 −66.768 

2900 1423.607 3129.851 2030.433 3188.311 774.697 3679.283 −66.270 

3000 1427.059 3178.172 2067.890 3330.847 775.714 3779.442 −65.805 

3100 1430.209 3225.017 2104.465 3473.713 776.275 3879.468 −65.367 

3200 1433.091 3270.471 2140.196 3616.880 776.441 3979.584 −64.959 

3300 1435.735 3314.610 2175.119 3760.323 776.184 4079.756 −64.576 

3400 1438.165 3357.508 2209.267 3904.020 775.467 4179.822 −64.214 

3500 1440.403 3399.230 2242.672 4047.950 774.295 4279.890 −63.873 

3600 1442.469 3439.836 2275.366 4192.095 772.701 4380.120 −63.553 

3700 1444.380 3479.385 2307.374 4336.438 770.641 4480.424 −63.251 

3800 1446.150 3517.928 2338.726 4480.966 768.078 4580.706 −62.965 

3900 1447.793 3555.514 2369.446 4625.664 765.069 4680.990 −62.694 

4000 1449.321 3592.188 2399.558 4770.521 761.592 4781.551 −62.439 

4100 1450.744 3627.993 2429.085 4915.525 757.597 4882.101 −62.197 

4200 1452.071 3662.969 2458.048 5060.667 753.123 4982.742 −61.968 

4300 1453.311 3697.152 2486.469 5205.936 748.151 5083.370 −61.749 

4400 1454.471 3730.576 2514.365 5351.326 742.694 5184.248 −61.544 

4500 1455.557 3763.274 2541.757 5496.828 736.771 5285.333 −61.349 

4600 1456.577 3795.277 2568.661 5642.435 730.310 5386.567 −61.165 

4700 1457.534 3826.613 2595.093 5788.141 723.332 5487.788 −60.989 

4800 1458.434 3857.309 2621.071 5933.940 715.902 5589.311 −60.823 

4900 1459.282 3887.389 2646.608 6079.826 707.916 5690.804 −60.663 

5000 1460.081 3916.879 2671.720 6225.795 699.506 5792.727 −60.515 

1340
 
3.662. Tetrabenzo[a,c,l,n]pentacene
 

Formula: C38H22 

Mass: 478.581 g/mol 

CAS Number: 216-07-9 

Point Group: D2h 

Length: 19.02 Å 

Width: 11.66 Å 

Breadth: 3.885 Å 

L/B Ratio: 1.631 

Cartesian coordinates:

C -7.3595 2.8249 0.0000 C 1.2125 0.7119 0.0000 H -4.0015 3.3870 0.0000

C -7.3506 1.4412 0.0000 C 1.2132 -0.7106 0.0000 H -6.1586 4.6219 0.0000

C -4.9552 2.8371 0.0000 C 2.4630 -1.3956 0.0000 H -8.2985 -0.8913 0.0000

C -6.1545 3.5271 0.0000 C 2.4616 1.3981 0.0000 H -8.3066 -3.3765 0.0000

C -4.9288 1.4337 0.0000 C 3.6552 0.7209 0.0000 H -6.1539 -4.6280 0.0000

C -6.1427 0.7267 0.0000 C 3.6559 -0.7172 0.0000 H -3.9981 -3.3910 0.0000

C -4.9273 -1.4386 0.0000 C 4.9273 1.4387 0.0000 H -2.4567 -2.5002 0.0000

C -6.1420 -0.7328 0.0000 C 6.1420 0.7328 0.0000 H -2.4592 2.4977 0.0000

C -7.3492 -1.4485 0.0000 C 7.3492 1.4486 0.0000 H 0.0012 -2.5028 0.0000

C -7.3567 -2.8322 0.0000 C 7.3567 2.8323 0.0000 H -0.0013 2.5028 0.0000

C -6.1510 -3.5333 0.0000 C 6.1510 3.5333 0.0000 H 2.4592 -2.4977 0.0000

C -4.9523 -2.8420 0.0000 C 4.9523 2.8420 0.0000 H 2.4567 2.5002 0.0000

C -3.6559 0.7172 0.0000 C 6.1427 -0.7267 0.0000 H 8.2985 0.8914 0.0000

C -3.6552 -0.7209 0.0000 C 4.9287 -1.4337 0.0000 H 8.3066 3.3765 0.0000

C -2.4616 -1.3981 0.0000 C 4.9552 -2.8371 0.0000 H 6.1539 4.6280 0.0000

C -2.4630 1.3956 0.0000 C 6.1545 -3.5271 0.0000 H 3.9982 3.3910 0.0000

C -1.2132 0.7107 0.0000 C 7.3595 -2.8249 0.0000 H 4.0015 -3.3870 0.0000

C -1.2125 -0.7119 0.0000 C 7.3506 -1.4412 0.0000 H 6.1585 -4.6219 0.0000

C 0.0007 -1.4059 0.0000 H -8.3100 3.3682 0.0000 H 8.3099 -3.3682 0.0000

C -0.0007 1.4059 0.0000 H -8.2993 0.8830 0.0000 H 8.2994 -0.8831 0.0000

1341
 
Table 3.662: Table of thermodynamic data as a function of temperature for Tetrabenzo[a,c,l,n]pentacene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −72.415 650.937 650.937 ∞

100 161.785 420.213 1045.000 −62.479 686.264 758.660 −396.275 

200 312.511 576.014 771.719 −39.141 667.580 838.506 −218.991 

250 400.227 655.099 740.454 −21.339 658.778 882.256 −184.333 

298.15 485.933 732.936 732.936 0.000 650.937 926.029 −162.233 

300 489.190 735.952 732.945 0.902 650.648 927.734 −161.529 

350 574.926 817.863 739.219 27.526 643.434 974.502 −145.433 

400 654.583 899.911 754.180 58.292 637.198 1022.221 −133.486 

450 726.848 981.257 774.902 92.860 631.831 1070.678 −124.279 

500 791.512 1061.251 799.551 130.850 627.215 1119.721 −116.974 

600 900.055 1215.546 856.141 215.643 619.825 1218.958 −106.118 

700 985.959 1360.993 917.983 310.107 614.597 1319.264 −98.443 

800 1054.885 1497.311 981.973 412.271 611.279 1420.163 −92.725 

900 1111.073 1624.911 1046.399 520.661 609.625 1521.368 −88.296 

1000 1157.505 1744.453 1110.292 634.161 609.408 1622.697 −84.759 

1100 1196.290 1856.648 1173.095 751.908 610.353 1724.002 −81.864 

1200 1228.969 1962.179 1234.499 873.216 612.266 1825.152 −79.445 

1300 1256.702 2061.674 1294.338 997.537 614.893 1926.128 −77.391 

1400 1280.386 2155.695 1352.537 1124.422 618.054 2026.885 −75.622 

1500 1300.728 2244.744 1409.075 1253.503 621.635 2127.404 −74.081 

1600 1318.294 2329.265 1463.969 1384.475 625.457 2227.662 −72.724 

1700 1333.539 2409.655 1517.252 1517.084 629.416 2327.643 −71.518 

1800 1346.834 2486.263 1568.975 1651.118 633.409 2427.479 −70.442 

1900 1358.482 2559.401 1619.192 1786.396 637.394 2527.020 −69.471 

2000 1368.731 2629.348 1667.964 1922.768 641.293 2626.389 −68.593 

2100 1377.787 2696.352 1715.351 2060.103 645.000 2725.547 −67.793 

2200 1385.822 2760.636 1761.413 2198.291 648.514 2824.538 −67.062 

2300 1392.978 2822.399 1806.209 2337.238 651.825 2923.372 −66.390 

2400 1399.374 2881.821 1849.796 2476.861 654.838 3022.000 −65.771 

2500 1405.111 2939.065 1892.229 2617.091 657.567 3120.667 −65.201 

2600 1410.273 2994.277 1933.560 2757.864 659.963 3219.068 −64.671 

2700 1414.933 3047.590 1973.839 2899.129 662.031 3317.484 −64.179 

2800 1419.153 3099.125 2013.112 3040.836 663.736 3415.861 −63.722 

2900 1422.984 3148.993 2051.425 3182.946 665.036 3514.109 −63.295 

3000 1426.472 3197.294 2088.820 3325.422 665.992 3612.355 −62.895 

3100 1429.656 3244.121 2125.336 3468.231 666.497 3710.469 −62.520 

3200 1432.569 3289.557 2161.012 3611.344 666.609 3808.676 −62.169 

3300 1435.241 3333.681 2195.882 3754.736 666.301 3906.941 −61.840 

3400 1437.697 3376.564 2229.980 3898.385 665.536 4005.100 −61.530 

3500 1439.960 3418.273 2263.338 4042.269 664.319 4103.263 −61.237 

3600 1442.048 3458.867 2295.986 4186.371 662.682 4201.589 −60.962 

3700 1443.980 3498.404 2327.952 4330.674 660.580 4299.991 −60.704 

3800 1445.769 3536.937 2359.263 4475.162 657.978 4398.371 −60.459 

3900 1447.431 3574.513 2389.943 4619.823 654.932 4496.755 −60.226 

4000 1448.975 3611.179 2420.018 4764.645 651.419 4595.416 −60.009 

4100 1450.414 3646.976 2449.509 4909.615 647.390 4694.068 −59.802 

4200 1451.756 3681.943 2478.438 5054.724 642.885 4792.811 −59.606 

4300 1453.009 3716.119 2506.825 5199.963 637.882 4891.542 −59.419 

4400 1454.182 3749.536 2534.690 5345.323 632.395 4990.523 −59.244 

4500 1455.280 3782.228 2562.051 5490.797 626.443 5089.713 −59.079 

4600 1456.311 3814.225 2588.926 5636.377 619.956 5189.052 −58.922 

4700 1457.279 3845.555 2615.330 5782.057 612.952 5288.378 −58.773 

4800 1458.189 3876.246 2641.281 5927.831 605.496 5388.007 −58.632 

4900 1459.046 3906.321 2666.792 6073.693 597.487 5487.606 −58.497 

5000 1459.854 3935.806 2691.879 6219.638 589.053 5587.637 −58.372 

1342
 
3.663. Dinaphtho[2,3-c:2'

,3'-m]pentaphene
 

Formula: C38H22 

Mass: 478.581 g/mol 

CAS Number: 133979-16-5 

Point Group: C2v 

Length: 24.45 Å 

Width: 9.180 Å 

Breadth: 3.884 Å 

L/B Ratio: 2.663 

Cartesian coordinates:

C -9.2402 2.1960 0.0000 C 1.4172 1.0204 0.0000 H -9.7644 -1.1834 0.0000

C -9.9303 0.9555 0.0000 C 0.7259 -0.2113 0.0000 H -7.3352 3.1826 0.0000

C -9.2397 -0.2213 0.0000 C 1.4555 -1.4044 0.0000 H -7.6151 -2.3779 0.0000

C -7.8761 2.2296 0.0000 C 2.8155 1.0307 0.0000 H -5.1757 1.9855 0.0000

C -7.1256 1.0163 0.0000 C 3.5416 -0.1588 0.0000 H -5.5021 -3.5768 0.0000

C -7.8130 -0.2196 0.0000 C 2.8486 -1.3924 0.0000 H -3.0238 -3.5697 0.0000

C -7.0778 -1.4214 0.0000 C 3.5927 -2.6313 0.0000 H -0.9057 -2.3603 0.0000

C -5.7174 1.0258 0.0000 C 4.9404 -2.6344 0.0000 H -3.3628 1.9868 0.0000

C -4.9979 -0.1576 0.0000 C 4.9979 -0.1561 0.0000 H 1.2402 3.1954 0.0000

C -5.6929 -1.4013 0.0000 C 5.6934 -1.3997 0.0000 H -1.2411 3.1951 0.0000

C -4.9396 -2.6358 0.0000 C 7.0782 -1.4194 0.0000 H 0.9063 -2.3600 0.0000

C -3.5920 -2.6323 0.0000 C 5.7171 1.0274 0.0000 H 3.3622 1.9877 0.0000

C -3.5416 -0.1598 0.0000 C 7.1253 1.0184 0.0000 H 3.0247 -3.5689 0.0000

C -2.8482 -1.3932 0.0000 C 7.8131 -0.2173 0.0000 H 5.5032 -3.5753 0.0000

C -1.4551 -1.4048 0.0000 C 9.2398 -0.2186 0.0000 H 7.6159 -2.3757 0.0000

C -2.8158 1.0299 0.0000 C 9.9301 0.9585 0.0000 H 5.1751 1.9869 0.0000

C -1.4176 1.0200 0.0000 C 9.2396 2.1987 0.0000 H 9.7649 -1.1805 0.0000

C -0.7258 -0.2114 0.0000 C 7.8754 2.2319 0.0000 H 11.0250 0.9633 0.0000

C 0.6750 2.2562 0.0000 H -9.8213 3.1240 0.0000 H 9.8204 3.1269 0.0000

C -0.6757 2.2560 0.0000 H -11.0252 0.9600 0.0000 H 7.3342 3.1847 0.0000

1343
 
Table 3.663: Table of thermodynamic data as a function of temperature for Dinaphtho[2,3-c:2'

,3'­

m]pentaphene. 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −71.628 622.074 622.074 ∞

100 157.229 412.818 1034.800 −62.198 657.682 730.817 −381.732 

200 311.367 566.591 762.258 −39.133 638.724 811.536 −211.947 

250 400.236 645.552 730.983 −21.358 629.896 855.761 −178.798 

298.15 486.655 723.457 723.457 0.000 622.074 899.992 −157.672 

300 489.933 726.477 723.466 0.903 621.786 901.714 −156.999 

350 576.061 808.536 729.750 27.575 614.621 948.953 −141.621 

400 655.887 890.749 744.740 58.404 608.446 997.135 −130.210 

450 728.197 972.252 765.501 93.038 603.146 1046.046 −121.419 

500 792.848 1052.387 790.196 131.095 598.597 1095.535 −114.447 

600 901.319 1206.920 846.889 216.019 591.337 1195.646 −104.088 

700 987.168 1352.557 908.834 310.606 586.232 1296.805 −96.767 

800 1056.062 1489.034 972.923 412.889 583.034 1398.540 −91.313 

900 1112.228 1616.772 1037.444 521.395 581.497 1500.566 −87.089 

1000 1158.634 1736.434 1101.424 635.010 581.394 1602.702 −83.715 

1100 1197.387 1848.735 1164.310 752.868 582.450 1704.804 −80.953 

1200 1230.026 1954.360 1225.790 874.284 584.471 1806.740 −78.644 

1300 1257.712 2053.938 1285.701 998.708 587.202 1908.493 −76.683 

1400 1281.346 2148.032 1343.967 1125.692 590.461 2010.021 −74.993 

1500 1301.637 2237.145 1400.568 1254.866 594.136 2111.303 −73.521 

1600 1319.151 2321.724 1455.520 1385.927 598.045 2212.318 −72.223 

1700 1334.345 2402.163 1508.858 1518.619 602.088 2313.051 −71.070 

1800 1347.592 2478.816 1560.632 1652.731 606.160 2413.633 −70.040 

1900 1359.193 2551.994 1610.898 1788.083 610.217 2513.917 −69.111 

2000 1369.398 2621.976 1659.715 1924.523 614.186 2614.025 −68.270 

2100 1378.414 2689.012 1707.144 2061.923 617.957 2713.919 −67.504 

2200 1386.411 2753.324 1753.246 2200.172 621.531 2813.642 −66.803 

2300 1393.531 2815.113 1798.080 2339.176 624.900 2913.205 −66.160 

2400 1399.894 2874.558 1841.703 2478.853 627.966 3012.561 −65.565 

2500 1405.600 2931.822 1884.169 2619.132 630.746 3111.954 −65.019 

2600 1410.734 2987.052 1925.532 2759.954 633.189 3211.078 −64.510 

2700 1415.368 3040.382 1965.841 2901.263 635.302 3310.216 −64.039 

2800 1419.563 3091.933 2005.143 3043.013 637.049 3409.312 −63.600 

2900 1423.372 3141.815 2043.483 3185.162 638.389 3508.279 −63.190 

3000 1426.839 3190.129 2080.904 3327.675 639.383 3607.242 −62.806 

3100 1430.003 3236.967 2117.444 3470.520 639.924 3706.072 −62.446 

3200 1432.898 3282.414 2153.143 3613.667 640.069 3804.994 −62.109 

3300 1435.554 3326.548 2188.035 3757.092 639.793 3903.972 −61.793 

3400 1437.994 3369.440 2222.155 3900.771 639.058 4002.844 −61.495 

3500 1440.242 3411.157 2255.533 4044.684 637.871 4101.719 −61.214 

3600 1442.317 3451.759 2288.200 4188.813 636.261 4200.757 −60.950 

3700 1444.236 3491.304 2320.184 4333.142 634.186 4299.869 −60.702 

3800 1446.014 3529.843 2351.512 4477.656 631.609 4398.959 −60.467 

3900 1447.664 3567.426 2382.210 4622.341 628.587 4498.051 −60.243 

4000 1449.198 3604.097 2412.301 4767.185 625.097 4597.422 −60.035 

4100 1450.627 3639.899 2441.807 4912.177 621.090 4696.781 −59.836 

4200 1451.960 3674.872 2470.751 5057.307 616.605 4796.232 −59.649 

4300 1453.205 3709.052 2499.153 5202.566 611.622 4895.669 −59.469 

4400 1454.370 3742.474 2527.032 5347.945 606.154 4995.357 −59.301 

4500 1455.461 3775.170 2554.406 5493.438 600.221 5095.253 −59.143 

4600 1456.484 3807.171 2581.294 5639.035 593.751 5195.298 −58.993 

4700 1457.445 3838.505 2607.711 5784.732 586.764 5295.329 −58.850 

4800 1458.349 3869.198 2633.673 5930.522 579.325 5395.662 −58.716 

4900 1459.200 3899.277 2659.196 6076.400 571.331 5495.967 −58.587 

5000 1460.002 3928.765 2684.293 6222.361 562.913 5596.701 −58.467 

1344
 
3.664. Chryseno[2,1-b]picene
 

Formula: C38H22 

Mass: 478.581 g/mol 

CAS Number: 119000-37-2 

Point Group: C2h 

Length: 24.31 Å 

Width: 8.909 Å 

Breadth: 3.885 Å 

L/B Ratio: 2.728 

Cartesian coordinates:

C 9.1407 -1.8023 0.0000 C -0.7913 -1.1573 0.0000 H 9.8794 1.5268 0.0000

C 9.9078 -0.6233 0.0000 C -1.4064 0.1189 0.0000 H 7.1565 -2.6508 0.0000

C 9.2884 0.6039 0.0000 C -2.9640 -2.2382 0.0000 H 7.8416 2.8694 0.0000

C 7.7680 -1.7355 0.0000 C -1.6150 -2.3356 0.0000 H 5.3627 3.0239 0.0000

C 7.1072 -0.4856 0.0000 C -3.6231 -0.9599 0.0000 H 2.8723 -2.3757 0.0000

C 7.8776 0.6906 0.0000 C -2.8527 0.2068 0.0000 H 5.3656 -2.5383 0.0000

C 7.2226 1.9649 0.0000 C -3.4990 1.4706 0.0000 H 3.5964 3.1392 0.0000

C 5.8693 2.0467 0.0000 C -4.8613 1.5597 0.0000 H 1.1202 3.3137 0.0000

C 5.6664 -0.3904 0.0000 C -5.0515 -0.8686 0.0000 H -1.0813 2.2515 0.0000

C 5.0515 0.8686 0.0000 C -5.6665 0.3904 0.0000 H 1.0814 -2.2514 0.0000

C 3.4990 -1.4706 0.0000 C -7.2225 -1.9649 0.0000 H -3.5963 -3.1392 0.0000

C 4.8613 -1.5597 0.0000 C -5.8693 -2.0468 0.0000 H -1.1201 -3.3137 0.0000

C 2.8527 -0.2068 0.0000 C -7.8776 -0.6907 0.0000 H -2.8723 2.3758 0.0000

C 3.6231 0.9599 0.0000 C -7.1073 0.4856 0.0000 H -5.3657 2.5383 0.0000

C 2.9641 2.2382 0.0000 C -7.7680 1.7355 0.0000 H -7.8415 -2.8694 0.0000

C 1.6150 2.3357 0.0000 C -9.1407 1.8022 0.0000 H -5.3627 -3.0239 0.0000

C 1.4065 -0.1188 0.0000 C -9.9078 0.6232 0.0000 H -7.1566 2.6507 0.0000

C 0.7913 1.1574 0.0000 C -9.2884 -0.6040 0.0000 H -9.6467 2.7732 0.0000

C -0.6009 1.2597 0.0000 H 9.6466 -2.7733 0.0000 H -11.0005 0.6924 0.0000

C 0.6009 -1.2596 0.0000 H 11.0005 -0.6926 0.0000 H -9.8793 -1.5269 0.0000

1345
 
Table 3.664: Table of thermodynamic data as a function of temperature for Chryseno[2,1-b]picene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −71.894 615.545 615.545 ∞

100 159.416 420.922 1042.913 −62.199 651.152 723.477 −377.898 

200 311.209 575.383 770.626 −39.049 632.281 803.334 −209.805 

250 399.334 654.226 739.427 −21.300 623.425 847.122 −176.993 

298.15 485.191 731.922 731.922 0.000 615.545 890.940 −156.086 

300 488.450 734.933 731.931 0.901 615.255 892.647 −155.420 

350 574.190 816.731 738.195 27.488 608.005 939.469 −140.205 

400 653.799 898.679 753.137 58.217 601.731 987.248 −128.919 

450 726.014 979.929 773.832 92.744 596.323 1035.768 −120.226 

500 790.646 1059.833 798.450 130.691 591.665 1084.880 −113.334 

600 899.188 1213.969 854.974 215.397 584.188 1184.267 −103.097 

700 985.148 1359.286 916.748 309.777 578.875 1284.737 −95.866 

800 1054.154 1495.501 980.672 411.863 575.481 1385.813 −90.482 

900 1110.425 1623.020 1045.037 520.185 573.758 1487.203 −86.313 

1000 1156.935 1742.498 1108.874 633.624 573.480 1588.724 −82.985 

1100 1195.790 1854.642 1171.626 751.317 574.371 1690.227 −80.261 

1200 1228.529 1960.132 1232.983 872.579 576.237 1791.580 −77.984 

1300 1256.313 2059.594 1292.780 996.858 578.823 1892.762 −76.051 

1400 1280.041 2153.588 1350.941 1123.706 581.948 1993.729 −74.385 

1500 1300.421 2242.614 1407.444 1252.755 585.496 2094.460 −72.934 

1600 1318.019 2327.117 1462.305 1383.698 589.288 2194.932 −71.656 

1700 1333.292 2407.490 1515.560 1516.281 593.221 2295.129 −70.519 

1800 1346.611 2484.084 1567.256 1650.291 597.191 2395.182 −69.505 

1900 1358.279 2557.211 1617.449 1785.548 601.155 2494.941 −68.589 

2000 1368.546 2627.148 1666.198 1921.900 605.035 2594.530 −67.761 

2100 1377.619 2694.144 1713.564 2059.218 608.724 2693.908 −67.006 

2200 1385.668 2758.420 1759.607 2197.390 612.221 2793.120 −66.316 

2300 1392.836 2820.177 1804.385 2336.322 615.518 2892.176 −65.682 

2400 1399.243 2879.593 1847.955 2475.932 618.517 2991.027 −65.097 

2500 1404.990 2936.832 1890.372 2616.148 621.234 3089.917 −64.559 

2600 1410.161 2992.039 1931.689 2756.910 623.618 3188.541 −64.057 

2700 1414.829 3045.348 1971.954 2898.164 625.675 3287.181 −63.593 

2800 1419.055 3096.880 2011.215 3039.861 627.370 3385.783 −63.161 

2900 1422.893 3146.744 2049.516 3181.962 628.660 3484.255 −62.757 

3000 1426.386 3195.042 2086.899 3324.429 629.608 3582.726 −62.380 

3100 1429.576 3241.866 2123.405 3467.229 630.105 3681.066 −62.024 

3200 1432.494 3287.300 2159.070 3610.335 630.208 3779.498 −61.693 

3300 1435.170 3331.422 2193.931 3753.720 629.893 3877.989 −61.382 

3400 1437.630 3374.303 2228.020 3897.361 629.121 3976.374 −61.088 

3500 1439.896 3416.009 2261.369 4041.239 627.898 4074.763 −60.811 

3600 1441.988 3456.602 2294.009 4185.335 626.254 4173.316 −60.552 

3700 1443.923 3496.138 2325.967 4329.632 624.147 4271.945 −60.308 

3800 1445.715 3534.669 2357.270 4474.115 621.539 4370.552 −60.076 

3900 1447.379 3572.244 2387.944 4618.770 618.488 4469.162 −59.856 

4000 1448.926 3608.908 2418.011 4763.587 614.970 4568.050 −59.651 

4100 1450.367 3644.704 2447.496 4908.552 610.937 4666.929 −59.456 

4200 1451.711 3679.670 2476.419 5053.657 606.426 4765.900 −59.271 

4300 1452.967 3713.845 2504.800 5198.892 601.419 4864.858 −59.095 

4400 1454.141 3747.261 2532.660 5344.248 595.928 4964.067 −58.930 

4500 1455.242 3779.952 2560.015 5489.717 589.973 5063.484 −58.774 

4600 1456.274 3811.948 2586.885 5635.294 583.481 5163.051 −58.627 

4700 1457.243 3843.278 2613.284 5780.970 576.473 5262.604 −58.486 

4800 1458.155 3873.967 2639.230 5926.740 569.015 5362.461 −58.354 

4900 1459.013 3904.042 2664.737 6072.599 561.002 5462.288 −58.228 

5000 1459.823 3933.527 2689.818 6218.541 552.565 5562.546 −58.110 

1346
 
3.665. Nonacene
 

Formula: C38H22 

Mass: 478.581 g/mol 

CAS Number: 258-36-6 

Point Group: D2h 

Length: 26.27 Å 

Width: 7.442 Å 

Breadth: 3.882 Å 

L/B Ratio: 3.530 

Cartesian coordinates:

C -10.9676 0.7201 0.0000 C 1.2182 0.7165 0.0000 H -9.7977 -2.5050 0.0000

C -10.9677 -0.7181 0.0000 C 1.2181 -0.7167 0.0000 H -9.7972 2.5068 0.0000

C -9.8072 -1.4091 0.0000 C 2.4509 -1.4071 0.0000 H -7.3440 -2.5070 0.0000

C -9.8069 1.4108 0.0000 C 2.4512 1.4066 0.0000 H -7.3435 2.5083 0.0000

C -8.5334 0.7238 0.0000 C 3.6551 0.7180 0.0000 H -4.8953 -2.5052 0.0000

C -8.5335 -0.7223 0.0000 C 3.6550 -0.7187 0.0000 H -4.8948 2.5061 0.0000

C -7.3522 -1.4099 0.0000 C 4.9015 -1.4089 0.0000 H -2.4475 -2.5039 0.0000

C -7.3519 1.4112 0.0000 C 4.9017 1.4080 0.0000 H -2.4470 2.5043 0.0000

C -6.0937 0.7213 0.0000 C 6.0939 0.7202 0.0000 H -0.0002 -2.5034 0.0000

C -6.0938 -0.7203 0.0000 C 6.0938 -0.7212 0.0000 H 0.0002 2.5034 0.0000

C -4.9019 -1.4081 0.0000 C 7.3518 -1.4111 0.0000 H 2.4470 -2.5043 0.0000

C -4.9016 1.4089 0.0000 C 7.3521 1.4099 0.0000 H 2.4475 2.5038 0.0000

C -3.6548 0.7188 0.0000 C 8.5336 0.7222 0.0000 H 4.8948 -2.5060 0.0000

C -3.6549 -0.7181 0.0000 C 8.5334 -0.7237 0.0000 H 4.8952 2.5052 0.0000

C -2.4514 -1.4067 0.0000 C 9.8069 -1.4108 0.0000 H 7.3435 -2.5082 0.0000

C -2.4511 1.4071 0.0000 C 10.9676 -0.7200 0.0000 H 7.3439 2.5070 0.0000

C -1.2178 0.7167 0.0000 C 10.9677 0.7181 0.0000 H 9.7972 -2.5067 0.0000

C -1.2179 -0.7166 0.0000 C 9.8071 1.4091 0.0000 H 11.9328 -1.2368 0.0000

C -0.0002 -1.4062 0.0000 H -11.9328 1.2368 0.0000 H 11.9330 1.2348 0.0000

C -0.0000 1.4062 0.0000 H -11.9331 -1.2347 0.0000 H 9.7976 2.5050 0.0000

1347
 
Table 3.665: Table of thermodynamic data as a function of temperature for Nonacene.
 

[J mol−1 K−1] [kJ mol−1] 

T [K] C◦

p S ◦ − G◦−H◦(298 K) 

T H◦(T) − H◦(Tr) Δf H◦ Δf G◦ log Kf

0 0.0 0.0 ∞ −71.884 784.472 784.472 ∞

100 156.767 403.210 1028.918 −62.571 819.707 893.803 −466.865 

200 313.443 557.364 754.545 −39.436 800.820 975.476 −254.763 

250 403.431 636.919 723.025 −21.527 792.125 1020.149 −213.144 

298.15 490.389 715.440 715.440 0.000 784.472 1064.781 −186.541 

300 493.678 718.483 715.449 0.910 784.191 1066.518 −185.693 

350 579.929 801.133 721.779 27.774 777.218 1114.141 −166.273 

400 659.642 883.856 736.873 58.793 771.234 1162.680 −151.827 

450 731.733 965.790 757.767 93.610 766.116 1211.924 −140.674 

500 796.130 1046.284 782.608 131.838 761.738 1261.727 −131.809 

600 904.112 1201.371 839.597 217.065 754.781 1362.419 −118.607 

700 989.554 1347.407 901.821 311.910 749.935 1464.112 −109.251 

800 1058.122 1484.181 966.163 414.415 746.959 1566.346 −102.270 

900 1114.026 1612.146 1030.908 523.114 745.614 1668.846 −96.855 

1000 1160.219 1731.986 1095.089 636.897 745.679 1771.435 −92.528 

1100 1198.794 1844.429 1158.153 754.904 746.885 1873.975 −88.986 

1200 1231.282 1950.170 1219.793 876.453 749.038 1976.335 −86.026 

1300 1258.840 2049.843 1279.846 1000.997 751.888 2078.503 −83.514 

1400 1282.364 2144.017 1338.240 1128.087 755.255 2180.436 −81.351 

1500 1302.558 2233.197 1394.958 1257.358 759.026 2282.116 −79.469 

1600 1319.988 2317.832 1450.015 1388.507 763.024 2383.523 −77.812 

1700 1335.109 2398.320 1503.450 1521.279 767.146 2484.642 −76.342 

1800 1348.290 2475.014 1555.312 1655.464 771.291 2585.607 −75.031 

1900 1359.834 2548.229 1605.659 1790.883 775.416 2686.269 −73.849 

2000 1369.988 2618.243 1654.551 1927.385 779.445 2786.752 −72.781 

2100 1378.958 2685.306 1702.049 2064.841 783.274 2887.018 −71.809 

2200 1386.914 2749.643 1748.214 2203.142 786.900 2987.110 −70.922 

2300 1393.998 2811.453 1793.107 2342.195 790.318 3087.041 −70.107 

2400 1400.328 2870.917 1836.785 2481.917 793.429 3186.762 −69.357 

2500 1406.005 2928.198 1879.303 2622.239 796.251 3286.517 −68.667 

2600 1411.112 2983.444 1920.714 2763.099 798.733 3386.003 −68.024 

2700 1415.721 3036.788 1961.068 2904.444 800.882 3485.501 −67.430 

2800 1419.894 3088.351 2000.412 3046.229 802.664 3584.956 −66.877 

2900 1423.683 3138.244 2038.792 3188.411 804.035 3684.280 −66.360 

3000 1427.131 3186.568 2076.250 3330.954 805.060 3783.600 −65.877 

3100 1430.279 3233.416 2112.826 3473.827 805.629 3882.786 −65.423 

3200 1433.159 3278.871 2148.559 3617.001 805.801 3982.062 −64.999 

3300 1435.800 3323.013 2183.482 3760.450 805.550 4081.395 −64.602 

3400 1438.227 3365.912 2217.632 3904.153 804.839 4180.620 −64.226 

3500 1440.463 3407.636 2251.039 4048.089 803.674 4279.848 −63.872 

3600 1442.526 3448.244 2283.733 4192.240 802.086 4379.237 −63.540 

3700 1444.435 3487.794 2315.743 4336.590 800.031 4478.700 −63.227 

3800 1446.203 3526.339 2347.096 4481.123 797.473 4578.141 −62.930 

3900 1447.844 3563.926 2377.817 4625.826 794.470 4677.584 −62.648 

4000 1449.370 3600.602 2407.930 4770.688 790.997 4777.303 −62.384 

4100 1450.791 3636.408 2437.458 4915.697 787.007 4877.012 −62.133 

4200 1452.116 3671.385 2466.422 5060.843 782.539 4976.812 −61.894 

4300 1453.355 3705.568 2494.843 5206.117 777.571 5076.598 −61.667 

4400 1454.513 3738.994 2522.741 5351.511 772.118 5176.634 −61.453 

4500 1455.598 3771.693 2550.134 5497.017 766.199 5276.878 −61.251 

4600 1456.616 3803.697 2577.038 5642.628 759.742 5377.270 −61.060 

4700 1457.571 3835.033 2603.472 5788.338 752.768 5477.649 −60.876 

4800 1458.470 3865.730 2629.450 5934.141 745.341 5578.329 −60.703 

4900 1459.317 3895.811 2654.988 6080.030 737.359 5678.980 −60.537 

5000 1460.114 3925.301 2680.101 6226.002 728.952 5780.061 −60.383 

1348
 
Index
 

[6] Annulene, 16 

[6] Helicene, 566 

[Phenanthreno-9'

,10':9,10]phenanthrene-1,1'methylene, 640 

1'

,2'-Naphtha-2,3-fluorene, 210 

1'

,2'-Naphtho-1,2-fluoranthene, 452 

1'

,3'-Naphtha-3,4-pyrene, 326 

1'

,9-Methylene-1,2,5,6-dibenzanthracene, 314 

1'

,9-Methylene-1,2-benzanthracene, 116 

1,10-(1,2-Phenylene)pyrene, 248 

1,10-(o-Phenylene)pyrene, 248 

1,10-(peri)-Benzo-1,5-dihydropyrene, 120 

1,12-Benzoperylene, 262 

1,2,3,4,5,6-Tribenzanthracene, 590 

1,2,3,4-Dibenznaphthalene, 94 

1,2,3,4-Dibenzofluorene, 190 

1,2,5,6-Dibenzoanthracene, 282 

1,2,5,6-Dibenzofluorene, 202 

1,2,5,6-Dibenzophenanthrene, 274 

1,2,6,7-Dibenzanthracene, 280 

1,2,7,8-Dibenzanthracene, 276 

1,2,7,8-Dibenzo-4,5-phenanthrylenemethane, 322 

1,2,7,8-Dibenzofluorene, 206 

1,2-(1,8-Naphthalenediyl)benzene, 56 

1,2-Benzanthracene, 98 

1,2-Benzanthrene, 98 

1,2-Benzoacenaphthylene, 56 

1,2-Benzofluorene, 80 

1,2-Benzoperylene, 488 

1,2-Benzophenanthrene, 100 

1,2-Benzperylene, 488 

1,2-Benzpyrene, 170 

1,2-Cyclo-δ 1'

,3'-pentadienophenanthrene, 74 

1,2-Cyclo-δ 1'

,4'-pentadienophenanthrene, 72 

1349
 
1,2-Dihydroacenaphthylene, 36 

1,2-Dihydrobenz[j]aceanthrylene, 172 

1,2:3,4-Dibenzanthracene, 268 

1,2:3,4-Dibenzpyrene, 486 

1,2:3,4:5,6:7,8-Tetrabenzonaphthalene, 570 

1,2:4,5-Dibenzopyrene, 490 

1,2:5,6-Benz[a]anthracene, 282 

1,2:5,6-Benzanthracene, 282 

1,2:6,7-Dibenzpyrene, 496 

1,2:7,8-Dibenzphenanthrene, 286 

1,2:7,8-Dibenzpyrene, 508 

1,2:9,10-Dibenzopyrene, 486 

1,8,9-Naphthanthrene, 124 

1,8-Ethylenenaphthalene, 36 

1,9,5,10-Di(peri-naphthylene)anthracene, 1216 

1,9,8-(diperi)-Naphth-2,9-dihydroanthracene, 120 

1,9-Phenyleneanthracene, 158 

1.12,2.3-Dibenzoperylene, 556 

1.12,4.5-Dibenzoperylene, 554 

1.2,5.6-Dibenzotetraphene, 598 

1.2,7.8-Dibenzotetracene, 624 

1.2,9.10-Dibenzotetracene, 618 

10,11-Benzofluoranthene, 162 

10,11-Phenylenenaphthacene, 454 

10,15-Dihydrotribenzo[a,f,k]trindene, 646 

1H-Benz[g]indeno[2,1-a]phenanthrene, 518 

11,12-Benzofluoranthene, 164 

1H-Benz[bc]aceanthrylene, 116 

1H-Benzo[a]fluorene, 80 

1H-Benzo[b]fluorene, 82 

1H-Cyclopenta[a]triphenylene, 182 

1H-Cyclopenta[ghi]perylene, 178 

1H-Indeno[1,2-a]triphenylene, 520 

1H-Indeno[2,1,7-cde]pyrene, 176 

1H-Indeno[2,1-a]phenanthrene, 212 

1H-Indeno[2,1-a]pyrene, 296 

1H-Naphtho[2,1-a]fluorene, 212 

1H-Dibenzo[b,h]fluorene, 214 

1H-Indeno[1,2-b]phenanthrene, 210 

1H-Naphtho[1,2-b]fluorene, 210 

1H-Acenaphtho[1,8-ab]phenanthrene, 314 

1H-Benzo[b]cyclopenta[def]triphenylene, 302 

1H-Cyclopenta[pqr]picene, 318 

1H-Cyclopenta[rst]pentaphene, 310 

1H-Dibenz[bc,j]aceanthrylene, 314 

1350
 
1H-Dibenz[bc,l]aceanthrylene, 306 

1H-Dibenzo[a,c]fluorene, 190 

1H-Dibenzo[a,de]naphth[2,3-h]anthracene, 762 

1H-Dibenzo[a,g]fluorene, 202 

1H-Dibenzo[a,h]fluorene, 216 

1H-Dibenzo[a,i]fluorene, 206 

1H-Dibenzo[b,mn]phenanthrene, 224 

1H-Dibenzo[c,uv]pentaphene, 762 

1H-Indeno[1,2-b]anthracene, 218 

1H-Indeno[1,2-c]phenanthrene, 194 

1H-Indeno[1,2-l]phenanthrene, 190 

1H-Indeno[2,1,7-qra]naphthacene, 312 

1H-Indeno[2,1-a]anthracene, 208 

1H-Naphtho[2,3-a]fluorene, 208 

1H-meso-α-Naphthanthrene, 224 

15,16-Benzodehydrocholanthrene, 466 

1H-Benz[4,5]indeno[1,2-l]phenanthrene, 516 

1H-Cyclopenta[a]phenanthrene, 74 

1H-Cyclopenta[a]phenanthrene, 72 

1H-Benz[de]anthracene, 84 

1H-Benz[e]indene, 40 

1H-Benz[f]indene, 44 

1H-Benz[fg]aceanthrylene, 108 

1H-Benzo[a]cyclopent[h]anthracene, 184 

1H-Benzo[cd]fluoranthene, 112 

1H-Benzo[ghi]cyclopenta[pqr]perylene, 290 

1H-Benzonaphthene, 46 

1H-Cyclopent[a]anthracene, 70 

1H-Cyclopent[b]anthracene, 76 

1H-Cyclopenta[a]pyrene, 106 

1H-Cyclopenta[e]pyrene, 104 

1H-Cyclopenta[l]phenanthrene, 64 

1H-Dibenz[a,kl]anthracene, 230 

1H-Indene, 20 

1H-Indeno[6,7,1-mna]anthracene, 110 

1H-Phenalene, 46 

1H-α-Naphthindene, 40 

1H-β-Naphthindene, 44 

1H-meso-Benzanthrene, 84 

2'

,1'-Naphtha-1,2-fluorene, 212 

2'

,3'-Phenanthra-1,2-anthracene, 622 

2'

,3'-Phenanthra-2,3-phenanthrene, 618 

2,13-Benzofluoranthene, 90 

2,2'

-Methylenebiphenyl, 42 

2,3,10,11-Dibenzoperylene, 728 

1351
 
2,3,3'

,2'-Dipyrenylene, 1140 

2,3,4,5-Dibenzocoronene, 774 

2,3,5,6-Dibenzofluoranthene, 450 

2,3,6,7-Dibenzoanthracene, 288 

2,3,6,7-Dibenzofluorene, 214 

2,3,6,7-Dibenzophenanthrene, 278 

2,3,8,9-Dibenzocoronene, 776 

2,3,8,9-Dibenzoperylene, 736 

2,3-(o-Phenylene)pyrene, 248 

2,3-Benzanthracene, 102 

2,3-Benzidene, 42 

2,3-Benzo-6,7-naphthoanthracene, 638 

2,3-Benzochrysene, 284 

2,3-Benzofluoranthene, 160 

2,3-Benzofluorene, 82 

2,3-Benzoperylene, 498 

2,3-Benzophenanthrene, 98 

2,3-Benzopicene, 628 

2,3-Benztriphenylene, 268 

2,3-Phenylenepyrene, 248 

2,3-β-Naphthofluorene, 218 

2,3:1'

,8'-Binaphthylene, 164 

2,3:4,5-Dibenzopyrene, 486 

2,3:6,7-Dibenzanthracene, 288 

2,3:7,8-Dibenzophenanthrene, 284 

2H-Benzo[cd]pyrene, 122 

2H-Cyclopenta[l]phenanthrene, 66 

3,4,1,6-Di(1,8-naphthylene)benzene, 538 

3,4,5,6-Dibenzanthracene, 276 

3,4,5,6-Dibenzophenanthrene, 266 

3,4-(o,o'

-Biphenylene)cyclopentadiene, 66 

3,4-(o,o'

-Biphenylene)fluorene, 520 

3,4-Benz[e]acephenanthrylene, 160 

3,4-Benzofluoranthene, 160 

3,4-Benzofluorene, 78 

3,4-Benzophenanthrene, 96 

3,4-Benzopyrene, 170 

3,4-Benzotetraphene, 284 

3,4-Dihydrocyclopenta[cd]pyrene, 86 

3,4:8,9-Dibenzopyrene, 486 

3,4:8,9-Dibenzpyrene, 510 

3,4:9,10-Dibenzopyrene, 508 

3H-Benz[e]indene, 38 

3H-Benzo[cd]pyrene, 120 

3H-Indeno[2,1,7-cde]pyrene, 176 

1352
 
3H-α-Naphthindene, 38 

4,5,6,7-Dibenzopyrene, 486 

4,5,8,9-Dibenzopyrene, 508 

4,5,9,10-Dibenzopyrene, 496 

4,5-Benz-10,11-(1'

,2'-naphtha)chrysene, 1060 

4,5-Benzpyrene, 170 

4,5-Methylenephenanthrene, 54 

4,5-Phenanthrylenemethane, 54 

4H-Benzo[b]cyclopenta[jkl]triphenylene, 300 

4H-Benzo[b]cyclopenta[mno]chrysene, 320 

4H-Benzo[c]cyclopenta[mno]chrysene, 308 

4H-Benzo[def]cyclopenta[mno]chrysene, 180 

4H-Benzo[hi]chrysene, 232 

4H-Cyclopenta[def]chrysene, 118 

4H-Cyclopenta[def]phenanthrene, 54 

4H-Cyclopenta[def]triphenylene, 114 

4H-Dibenz[a,kl]anthracene, 228 

4H-Dibenzo[a,de]naphthacene, 530 

4H-Dibenzo[a,de]pentacene, 764 

4H-Indeno[7,1,2-ghi]chrysene, 304 

5,6-(1,2-Phenylene)naphthacene, 454 

5,6-o-Phenylenenaphthacene, 454 

5H-Benz[fg]acenaphthylene, 52 

5H-Benzo[b]cyclopenta[def]chrysene, 316 

5H-Benzo[cd]pyrene, 126 

5H-Dibenzo[c,mn]phenanthrene, 220 

5H-Indeno[2,1-a]chrysene, 524 

5H-Naphth[3,2,1-de]anthrene, 220 

6,7-Benzopyrene, 170 

6H-Benzo[cd]pyrene, 124 

6H-Cyclopenta[ghi]picene, 322 

6H-Naphtho[1,2,3-cd]pyrene, 326 

7,10-Benzofluoranthene, 90 

7,8-Benzfluoranthene, 162 

7H-Benz[5,6]indeno[1,2-a]phenanthrene, 526 

7H-Benz[5,6]indeno[2,1-a]phenanthrene, 528 

7H-Benzo[c]fluorene, 78 

7H-Benzo[de]pentacene, 532 

7H-Benzo[hi]chrysene, 234 

7H-Dibenz[a,kl]anthracene, 226 

7H-Dibenzo[b,g]fluorene, 198 

7H-Dibenzo[c,g]fluorene, 192 

7H-Indeno[1,2-a]phenanthrene, 204 

7H-Indeno[1,2-a]pyrene, 294 

8,9-Benzofluoranthene, 164 

1353
 
8H-Benzo[g]cyclopenta[mno]chysene, 298 

8H-Benzo[p]cyclopenta[def]chrysene, 298 

8H-Cyclopenta[b]phenanthrene, 68 

8H-Dibenzo[b,fg]pyrene, 324 

8H-Dibenzo[b,mn]phenanthrene, 222 

8H-Indeno[1,2-a]anthracene, 196 

8H-Indeno[2,1-b]phenanthrene, 200 

8H-Naphtho[2,3-c]fluorene, 196 

8H-Tribenzo[a,cd,l]pyrene, 640 

8H-meso-α-Naphthanthrene, 222 

9,10-Benzophenanthrene, 94 

9,10-Diphenylenephenanthrene, 570 

9,10[1'

,2']-Benzenoanthracene, 9,10-dihydro, 174 

9H-Benz[4,5]indeno[2,1-c]phenanthrene, 522 

9H-Benz[5,6]indeno[2,1-c]phenanthrene, 514 

9H-Benzo[a]cyclopent[i]anthracene, 186 

9H-Dibenzo[de,rst]pentaphene, 642 

9H-Fluorene, 42 

9H-Indeno[1,2-e]pyrene, 292 

9H-Indeno[2,1-c]phenanthrene, 188 

9H-Naphtho[1,2,3-cd]perylene, 642 

50-32-8, 170 

53-70-3, 282 

56-55-3, 98 

71-43-2, 16 

83-32-9, 36 

85-01-8, 48 

86-73-7, 42 

91-20-3, 24 

92-24-0, 102 

95-13-6, 20 

120-12-7, 50 

129-00-0, 62 

135-48-8, 288 

180-50-1, 664 

187-83-7, 566 

187-94-0, 1184 

187-95-1, 1186 

188-00-1, 1293 

188-11-4, 1194 

188-13-6, 1212 

188-42-1, 876 

188-51-2, 884 

188-52-3, 266 

1354
 
188-67-0, 946 

188-69-2, 520 

188-72-7, 868 

188-77-2, 642 

188-84-1, 1222 

188-87-4, 1226 

188-89-6, 558 

188-90-9, 1134 

188-91-0, 1140 

188-96-5, 564 

189-01-5, 242 

189-18-4, 760 

189-52-6, 752 

189-55-9, 508 

189-64-0, 510 

189-71-9, 324 

189-73-1, 326 

189-75-3, 252 

189-96-8, 506 

190-01-2, 744 

190-05-6, 748 

190-12-5, 110 

190-26-1, 1068 

190-31-8, 774 

190-36-3, 672 

190-39-6, 650 

190-47-6, 1286 

190-55-6, 776 

190-61-4, 640 

190-66-9, 1110 

190-70-5, 654 

190-71-6, 660 

190-72-7, 1126 

190-74-9, 1122 

190-81-8, 846 

190-84-1, 550 

190-87-4, 842 

190-88-5, 332 

190-93-2, 1220 

190-95-4, 556 

191-03-7, 1317 

191-07-1, 340 

191-12-8, 1200 

191-13-9, 860 

191-20-8, 704 

1355
 
191-23-1, 646 

191-24-2, 262 

191-26-4, 264 

191-29-7, 680 

191-30-0, 486 

191-32-2, 122 

191-33-3, 124 

191-34-4, 126 

191-35-5, 120 

191-46-8, 1218 

191-48-0, 1291 

191-53-7, 1208 

191-67-3, 574 

191-68-4, 570 

191-79-7, 1216 

191-81-1, 684 

191-85-5, 488 

191-87-7, 698 

192-11-0, 220 

192-28-9, 140 

192-35-8, 540 

192-47-2, 696 

192-51-8, 496 

192-58-5, 1329 

192-65-4, 490 

192-70-1, 706 

192-77-8, 522 

192-84-7, 514 

192-87-0, 188 

192-89-2, 370 

192-97-2, 166 

193-09-9, 492 

193-11-3, 714 

193-21-5, 536 

193-27-1, 352 

193-39-5, 248 

193-43-1, 250 

193-69-1, 108 

194-27-4, 52 

194-58-1, 192 

194-69-4, 274 

194-83-2, 226 

194-84-3, 230 

194-85-4, 228 

195-00-6, 578 

1356
 
195-06-2, 272 

195-19-7, 96 

195-85-7, 762 

195-88-0, 376 

195-90-4, 322 

196-28-1, 500 

196-36-1, 296 

196-42-9, 504 

196-45-2, 750 

196-46-3, 1164 

196-52-1, 576 

196-62-3, 890 

196-64-5, 570 

196-77-0, 246 

196-78-1, 270 

196-87-2, 182 

197-61-5, 534 

197-67-1, 1323 

197-69-3, 728 

197-70-6, 498 

197-74-0, 736 

197-79-5, 302 

198-08-3, 204 

198-19-6, 138 

198-30-1, 224 

198-40-3, 530 

198-45-8, 764 

198-46-9, 130 

198-55-0, 168 

198-93-6, 356 

198-95-8, 196 

199-21-3, 374 

199-54-2, 144 

199-95-1, 84 

200-63-5, 132 

200-71-5, 136 

201-06-9, 58 

201-27-4, 422 

201-42-3, 314 

201-65-0, 190 

201-72-9, 354 

202-03-9, 60 

202-33-5, 150 

202-94-8, 116 

202-98-2, 118 

1357
 
203-06-5, 668 

203-07-6, 452 

203-11-2, 454 

203-12-3, 90 

203-13-4, 88 

203-18-9, 448 

203-20-3, 466 

203-21-4, 670 

203-25-8, 260 

203-33-8, 158 

203-64-5, 54 

203-80-5, 46 

204-89-7, 198 

205-12-9, 78 

205-82-3, 162 

205-83-4, 474 

205-97-0, 472 

205-99-2, 160 

206-06-4, 478 

206-44-0, 56 

206-92-8, 92 

207-02-3, 538 

207-08-9, 164 

207-18-1, 484 

207-83-0, 202 

208-96-8, 34 

210-65-1, 28 

211-91-6, 146 

212-41-9, 152 

212-54-4, 194 

212-74-8, 512 

213-44-5, 1040 

213-46-7, 286 

214-13-1, 1246 

214-15-3, 1060 

214-16-4, 1058 

214-17-5, 284 

214-63-1, 502 

214-91-5, 586 

215-11-2, 906 

215-26-9, 590 

215-58-7, 268 

215-95-2, 1234 

215-96-3, 952 

216-00-2, 588 

1358
 
216-07-9, 1339 

216-08-0, 958 

216-48-8, 148 

216-53-5, 234 

216-54-6, 232 

217-37-8, 636 

217-42-5, 628 

217-54-9, 634 

217-59-4, 94 

218-01-9, 100 

219-07-8, 74 

219-08-9, 72 

220-77-9, 632 

220-78-0, 1062 

220-82-6, 630 

220-97-3, 212 

221-15-8, 364 

222-51-5, 1046 

222-54-8, 622 

222-58-2, 1044 

222-75-3, 1018 

222-78-6, 620 

222-81-1, 1020 

222-88-8, 350 

222-93-5, 278 

223-31-4, 208 

223-66-5, 360 

224-03-3, 68 

224-41-9, 276 

226-78-8, 186 

226-86-8, 618 

226-88-0, 280 

227-04-3, 624 

227-07-6, 1026 

227-09-8, 1042 

227-50-9, 70 

229-15-2, 532 

232-54-2, 40 

232-55-3, 38 

235-91-6, 66 

235-92-7, 64 

238-04-0, 480 

238-84-6, 80 

239-60-1, 206 

239-85-0, 216 

1359
 
239-98-5, 626 

240-04-0, 1050 

240-44-8, 184 

241-28-1, 200 

242-47-7, 214 

243-17-4, 82 

248-83-9, 210 

248-93-1, 218 

250-25-9, 18 

257-24-9, 32 

258-31-1, 638 

258-33-3, 1248 

258-36-6, 1345 

258-38-8, 1066 

259-06-3, 76 

259-79-0, 26 

267-21-0, 30 

268-40-6, 44 

275-51-4, 22 

313-65-5, 1307 

313-97-3, 1162 

314-51-2, 458 

385-13-7, 798 

385-14-8, 678 

477-75-8, 174 

479-23-2, 172 

548-35-6, 646 

668-30-4, 258 

2828-72-0, 746 

2997-45-7, 446 

4552-79-8, 662 

5385-22-8, 476 

5385-75-1, 450 

5821-51-2, 128 

5869-17-0, 1305 

5869-30-7, 554 

5869-31-8, 834 

6208-20-4, 652 

6542-08-1, 222 

6596-37-8, 548 

6596-38-9, 774 

7689-57-8, 602 

13109-47-2, 1064 

13354-54-6, 1335 

14147-38-7, 730 

1360
 
14258-76-5, 840 

15209-78-6, 348 

16683-64-0, 154 

16683-65-1, 442 

16683-71-9, 438 

16914-68-4, 886 

18429-26-0, 606 

19301-88-3, 700 

19770-52-6, 156 

20495-12-9, 1228 

20495-14-1, 1337 

20495-15-2, 976 

23992-32-7, 114 

24754-03-8, 1150 

24976-60-1, 372 

25732-74-5, 86 

27706-08-7, 134 

27798-46-5, 882 

30909-04-7, 648 

31124-69-3, 912 

31540-94-0, 600 

31541-02-3, 1154 

31541-07-8, 1160 

32881-40-6, 378 

35699-67-3, 494 

36474-85-8, 1327 

40563-35-7, 470 

42126-84-1, 112 

42315-22-0, 106 

42850-69-1, 610 

42851-11-6, 1002 

52879-10-4, 880 

53086-28-5, 1278 

53156-62-0, 788 

53156-66-4, 584 

53156-67-5, 596 

53974-16-6, 398 

54961-30-7, 712 

56181-09-0, 1309 

57789-81-8, 1070 

58029-37-1, 594 

58029-38-2, 616 

58029-39-3, 604 

58029-40-6, 572 

58029-41-7, 582 

1361
 
58029-42-8, 592
 

58029-43-9, 614
 

58029-44-0, 580
 

58029-45-1, 608
 

58029-46-2, 612
 

58029-47-3, 598
 

58052-99-6, 872
 

59004-71-6, 176
 

59004-72-7, 180
 

62243-32-7, 1030
 

63218-07-5, 346
 

64503-02-2, 290
 

66032-75-9, 692
 

68171-26-6, 898
 

72088-81-4, 342
 

72088-82-5, 344
 

72986-34-6, 1144
 

74335-56-1, 1198
 

75449-86-4, 1176
 

75449-88-6, 1268
 

75449-89-7, 1282
 

75449-90-0, 1280
 

75449-91-1, 338
 

75449-92-2, 656
 

75449-94-4, 658
 

75449-96-6, 768
 

75449-99-9, 1188
 

75450-00-9, 1168
 

75459-00-6, 1192
 

75459-01-7, 1190
 

75459-02-8, 1270
 

75459-04-0, 1276
 

75459-05-1, 552
 

75459-08-4, 1072
 

75459-09-5, 1132
 

75519-75-4, 464
 

76727-41-8, 380
 

76759-99-4, 770
 

80277-95-8, 970
 

82628-46-4, 1056
 

83786-06-5, 740
 

83899-23-4, 178
 

84030-79-5, 456
 

87308-54-1, 316
 

87308-55-2, 320
 

1362
 
87308-56-3, 308 

87308-57-4, 298 

87308-59-6, 310 

87308-60-9, 318 

87308-61-0, 306 

87308-62-1, 304 

87308-63-2, 312 

87308-64-3, 294 

87308-65-4, 292 

90207-46-8, 766 

92411-20-6, 808 

92586-98-6, 562 

93122-98-6, 1210 

93289-29-3, 1244 

95690-49-6, 142 

96915-18-3, 328 

96915-19-4, 334 

96915-20-7, 330 

96915-21-8, 336 

97269-75-5, 1295 

97938-05-1, 812 

100684-90-0, 836 

101686-49-1, 546 

102634-38-8, 362 

102634-40-2, 368 

105786-27-4, 850 

106404-28-8, 778 

106404-29-9, 782 

108650-10-8, 682 

109278-08-2, 1114 

109278-09-3, 1108 

109278-10-6, 1204 

109587-09-9, 104 

109587-16-8, 1156 

109587-17-9, 1214 

110789-63-4, 1206 

111189-32-3, 468 

111189-33-4, 544 

111189-34-5, 542 

111381-82-9, 1230 

111728-58-6, 878 

112498-94-9, 1000 

112498-95-0, 930 

112498-96-1, 1024 

112498-97-2, 1052 

1363
 
113779-16-1, 236 

115747-36-9, 918 

115747-37-0, 954 

115747-38-1, 902 

115747-39-2, 948 

115747-40-5, 914 

115747-41-6, 896 

115747-42-7, 1012 

115747-43-8, 1010 

115747-44-9, 978 

115747-45-0, 960 

115747-46-1, 972 

115747-47-2, 934 

115747-48-3, 982 

115747-49-4, 928 

115747-50-7, 994 

115747-51-8, 1008 

115747-52-9, 1014 

115747-53-0, 1016 

115747-54-1, 934 

115747-55-2, 964 

115747-56-3, 962 

115747-57-4, 944 

115747-58-5, 940 

115747-59-6, 890 

115747-60-9, 926 

115747-61-0, 924 

115747-62-1, 1004 

115747-63-2, 968 

115747-64-3, 892 

115747-65-4, 902 

115747-66-5, 896 

115747-67-6, 904 

115747-68-7, 956 

115747-69-8, 922 

115747-70-1, 992 

115747-71-2, 982 

115747-72-3, 910 

115747-73-4, 942 

115747-74-5, 976 

115747-75-6, 1038 

115747-76-7, 1034 

115747-77-8, 908 

115747-78-9, 918 

115747-79-0, 966 

1364
 
115747-80-3, 1048 

115747-81-4, 1054 

115747-82-5, 998 

115747-83-6, 996 

115747-84-7, 942 

115747-85-8, 920 

115747-86-9, 990 

115747-87-0, 936 

115747-88-1, 986 

115747-89-2, 1032 

115747-90-5, 1022 

115747-91-6, 1028 

115747-92-7, 1036 

115747-93-8, 952 

115791-73-6, 990 

115791-74-7, 984 

115791-75-8, 1008 

117440-50-3, 1154 

117726-80-4, 1297 

117726-81-5, 1301 

117726-82-6, 1299 

117726-83-7, 1274 

117726-84-8, 1210 

117740-28-0, 1303 

119000-35-0, 1333 

119000-37-2, 1343 

119000-39-4, 1160 

119000-41-8, 1240 

119000-43-0, 1242 

119123-34-1, 1236 

119123-35-2, 1166 

119123-36-3, 866 

120835-39-4, 726 

120835-40-7, 734 

120835-41-8, 702 

120835-42-9, 708 

120835-43-0, 732 

120835-44-1, 756 

120835-45-2, 686 

120835-46-3, 724 

120835-48-5, 718 

120835-49-6, 742 

120835-50-9, 754 

120835-51-0, 720 

120835-52-1, 758 

1365
 
120835-53-2, 738 

120835-54-3, 694 

120835-55-4, 560 

120835-56-5, 844 

120835-57-6, 810 

120835-58-7, 808 

120835-59-8, 824 

120835-60-1, 782 

120835-61-2, 826 

120835-62-3, 790 

120835-63-4, 832 

120835-64-5, 814 

120835-65-6, 852 

120835-66-7, 784 

120835-67-8, 856 

120835-68-9, 804 

120835-69-0, 792 

120835-70-3, 848 

120835-71-4, 796 

120835-72-5, 786 

120835-73-6, 802 

120835-74-7, 830 

120835-75-8, 820 

120835-76-9, 816 

120835-77-0, 822 

120835-78-1, 838 

120835-79-2, 794 

120835-80-5, 862 

120835-81-6, 864 

120835-82-7, 828 

120835-83-8, 854 

120835-85-0, 858 

120835-86-1, 818 

120835-87-2, 870 

120835-88-3, 874 

120835-89-4, 1080 

120835-90-7, 1102 

120835-91-8, 1104 

120835-92-9, 1120 

120835-93-0, 1088 

120835-94-1, 1130 

120835-95-2, 1076 

120835-96-3, 1082 

120835-97-4, 1148 

120835-98-5, 1084 

1366
 
120835-99-6, 1090 

120836-00-2, 1116 

120836-01-3, 1106 

120836-02-4, 1100 

120836-03-5, 1096 

120836-04-6, 1078 

120836-05-7, 1112 

120836-06-8, 1074 

120836-08-0, 1124 

120836-11-5, 1086 

120836-12-6, 1094 

120836-13-7, 1128 

120836-14-8, 1142 

120836-16-0, 1118 

120836-17-1, 1146 

120836-18-2, 1094 

120864-21-3, 800 

120864-22-4, 1136 

120864-23-5, 1098 

120864-24-6, 1138 

121159-18-0, 722 

122677-68-3, 1262 

122961-15-3, 1232 

123795-83-5, 1226 

126762-84-3, 1238 

128345-67-5, 1180 

128345-68-6, 1172 

128345-69-7, 1172 

128345-70-0, 1174 

128345-71-1, 1196 

128345-72-2, 1178 

128345-73-3, 1182 

128345-74-4, 1284 

128345-75-5, 1266 

128345-76-6, 1258 

128345-77-7, 1272 

128345-78-8, 1254 

128345-79-9, 1288 

128345-80-2, 1256 

128366-79-0, 1260 

128395-02-8, 1250 

128395-03-9, 1264 

128515-16-2, 1252 

128720-98-9, 1321 

128720-99-0, 1325 

1367
 
128721-00-6, 1317
 

128721-01-7, 1313
 

128721-02-8, 1331
 

128746-59-8, 1311
 

131238-65-8, 358
 

133156-50-0, 1321
 

133979-16-5, 1341
 

136276-45-4, 666
 

137570-57-1, 688
 

137570-58-2, 674
 

137570-59-3, 676
 

137570-60-6, 690
 

137593-96-5, 710
 

137593-97-6, 716
 

143255-68-9, 300
 

148292-86-8, 434
 

153043-81-3, 244
 

153043-82-4, 240
 

155121-10-1, 366
 

181270-04-2, 238
 

777080-15-6, 254
 

777080-16-7, 256
 

777080-18-9, 382
 

777080-19-0, 388
 

777080-20-3, 406
 

777080-21-4, 412
 

777080-22-5, 416
 

777080-23-6, 424
 

873972-33-9, 516
 

908068-12-2, 384
 

908068-20-2, 386
 

908068-27-9, 390
 

908068-35-9, 392
 

908068-43-9, 394
 

908068-51-9, 396
 

908068-59-7, 400
 

908068-67-7, 402
 

908068-73-5, 404
 

908068-87-1, 410
 

908068-94-0, 414
 

908069-02-3, 418
 

908069-10-3, 420
 

908069-18-1, 426
 

908069-25-0, 428
 

908069-32-9, 430
 

1368
 
908069-39-6, 432 

908069-47-6, 436 

908069-55-6, 440 

908069-62-5, 444 

908069-85-2, 460 

908070-09-7, 526 

Aceanthrylene, 60 

Acenaphth[1,2-a]anthracene, 474 

Acenaphth[1,2-b]anthracene, 484 

Acenaphthalene, 34 

Acenaphthene, 36 

Acenaphtho[1,2,3-cde]pyrene, 338 

Acenaphtho[1,2-b]phenanthrene, 480 

Acenaphtho[1,2-j]fluoranthene, 536 

Acenaphtho[1,2-k]cyclopenta[cd]fluoranthene, 648 

Acenaphtho[1,2-k]fluoranthene, 538 

Acenaphthylene, 34 

Aceperylene, 242 

Acephenanthrene, 58 

Acepyrene, 86 

Acepyrylene, 86 

α,α'

-Dinaphthofluorene, 206 

Anthanthrene, 264 

Anthra[1,2,3,4-rst]pentaphene, 1160 

Anthra[1,2-a]aceanthrylene, 668 

Anthra[1,2-a]anthracene, 578 

Anthra[1,2-a]benz[j]anthracene, 890 

Anthra[1,2-a]naphthacene, 918 

Anthra[1,2-b]phenanthrene, 622 

Anthra[1,9,8-abcd]benzo[hi]coronene, 1254 

Anthra[2,1,9,8,7-defghi]benzo[op]pentacene, 1138 

Anthra[2,1,9,8,7-defghi]benzo[st]pentacene, 1124 

Anthra[2,1,9,8,7-defghi]benzo[uv]pentacene, 1128 

Anthra[2,1,9,8-defgh]benzo[rst]pentaphene, 1106 

Anthra[2,1,9,8-defgh]pentaphene, 822 

Anthra[2,1,9,8-opqra]naphthacene, 562 

Anthra[2,1,9,8-stuva]pentacene, 874 

Anthra[2,1,9-qra]naphthacene, 752 

Anthra[2,1-a]aceanthrylene, 670 

Anthra[2,1-a]naphthacene, 1058 

Anthra[2,3-a]coronene, 1305 

Anthra[2,3-a]naphthacene, 1018 

Anthra[3,2,1,9,8-rstuva]benzo[ij]pentaphene, 1118 

Anthra[3,2,1,9-pqra]benzo[cd]perylene, 1094 

1369
 
Anthra[7,8,9,1,2,3-rstuvwx]hexaphene, 1142 

Anthra[8,9,1,2-cdefg]benzo[a]naphthacene, 828 

Anthra[8,9,1,2-lmnop]benzo[a]naphthacene, 870 

Anthra[9,1,2-abc]coronene, 1182 

Anthra[9,1,2-bcd]perylene, 800 

Anthra[9,1,2-cde]benzo[rst]pentaphene, 1226 

Anthra[9,1-bc]fluorene, 376 

Anthracene, 50 

Anthraceno-1'

,2',1,2-anthracene, 578 

Anthraceno[2,1-a]anthracene, 634 

Anthracin, 50 

Anthrodianthrene, 774 

anti-diperi-Dibenzocoronene, 776 

as-Indacene, 28 

as-Indaceno[2,3-a]phenanthrene, 372 

Azulene, 22 

Benz[4,10]anthra[1,9,8-abcd]coronene, 1274 

Benz[5,6]indeno[2,1-a]phenalene, 380 

Benz[a]aceanthrylene, 158 

Benz[a]acenaphthylene, 56 

Benz[a]acephenanthrylene, 140 

Benz[a]anthracene, 98 

Benz[a]indeno[1,2-c]fluorene, 374 

Benz[a]indeno[2,1-c]naphthalene, 352 

Benz[a]indeno[5,6-g]fluorene, 370 

Benz[a]ovalene, 1268 

Benz[b]anthracene, 102 

Benz[b]indeno[2,1-h]fluorene, 362 

Benz[c]indeno[2,1-a]fluorene, 354 

Benz[d]aceanthrylene, 156 

Benz[d]ovalene, 1282 

Benz[de]indeno[2,1-b]anthracene, 378 

Benz[def]indeno[1,2,3-hi]chrysene, 544 

Benz[def]indeno[1,2,3-qr]chrysene, 542 

Benz[e]aceanthrylene, 144 

Benz[e]acephenanthrylene, 160 

Benz[j]aceanthrylene, 150 

Benz[j]acephenanthrylene, 148 

Benz[k]acephenanthrylene, 152 

Benz[l]aceanthrylene, 146 

Benz[l]acephenanthrylene, 142 

Benz[mno]aceanthrylene, 88 

Benz[mno]indeno[1,7,6,5-cdef]chrysene, 336 

Benz[mno]indeno[5,6,7,1-defg]chrysene, 330 

1370
 
Benzanthrene, 84 

Benzanthreno-Bz-1,Bz-2:2,3-naphthalene, 530 

Benzene, 16 

Benzine, 16 

Benzo[1,2-a,3,4-a'

,5,6-a'']triacenaphthylene, 1291 

Benzo[1,2-a,4,5-a'

]diacenaphthylene, 538 

Benzo[2,1-a:3,4-a'

]dianthracene, 884 

Benzo[3,4]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene, 1094 

Benzo[5,6]cyclohepta[1,2,3-de]naphthalene, 92 

Benzo[6,7]phenanthro[4,3-b]chrysene, 1236 

Benzo[a]anthanthrene, 560 

Benzo[a]coronene, 654 

Benzo[a]cyclopenta[de]naphthacene, 410 

Benzo[a]cyclopenta[fg]naphthacene, 420 

Benzo[a]cyclopenta[hi]naphthacene, 436 

Benzo[a]cyclopenta[mn]naphthacene, 418 

Benzo[a]cyclopenta[op]naphthacene, 428 

Benzo[a]fluoranthene, 158 

Benzo[a]fluorene, 80 

Benzo[a]heptacene, 1244 

Benzo[a]hexacene, 1050 

Benzo[a]hexaphene, 966 

Benzo[a]naphth[2,1-j]anthracene, 582 

Benzo[a]naphthacene, 280 

Benzo[a]naphtho[1,2,3,4-ghi]perylene, 816 

Benzo[a]naphtho[1,2-c]naphthacene, 960 

Benzo[a]naphtho[1,2-h]anthracene, 606 

Benzo[a]naphtho[1,2-j]naphthacene, 1000 

Benzo[a]naphtho[1,2-l]naphthacene, 1024 

Benzo[a]naphtho[2,1,8-cde]perylene, 784 

Benzo[a]naphtho[2,1,8-hij]naphthacene, 748 

Benzo[a]naphtho[2,1,8-lmn]perylene, 796 

Benzo[a]naphtho[2,1-h]pyrene, 760 

Benzo[a]naphtho[2,1-j]naphthacene, 1052 

Benzo[a]naphtho[2,1-l]naphthacene, 936 

Benzo[a]naphtho[7,8,1,2,3-pqrst]pentaphene, 838 

Benzo[a]naphtho[8,1,2-cde]naphthacene, 706 

Benzo[a]naphtho[8,1,2-klm]perylene, 802 

Benzo[a]naphtho[8,1,2-lmn]naphthacene, 744 

Benzo[a]pentacene, 626 

Benzo[a]pentaphene, 602 

Benzo[a]perylene, 488 

Benzo[a]phenanthrene, 100 

Benzo[a]picene, 608 

Benzo[a]pyranthrene, 1200 

1371
 
Benzo[a]pyrene, 170 

Benzo[b]anthanthrene, 562 

Benzo[b]chrysene, 284 

Benzo[b]cyclopenta[hi]chrysene, 430 

Benzo[b]cyclopenta[qr]chrysene, 416 

Benzo[b]fluoranthene, 160 

Benzo[b]naphthacene, 288 

Benzo[b]naphtho[1,2,3,4-pqr]perylene, 788 

Benzo[b]naphtho[1,2-k]chrysene, 1060 

Benzo[b]naphtho[1,2-l]chrysene, 1022 

Benzo[b]naphtho[2,1-g]chrysene, 922 

Benzo[b]naphtho[2,1-k]chrysene, 1028 

Benzo[b]naphtho[2,1-p]chrysene, 904 

Benzo[b]naphtho[2,3-g]chrysene, 902 

Benzo[b]naphtho[2,3-j]chrysene, 1040 

Benzo[b]naphtho[2,3-l]chrysene, 982 

Benzo[b]naphtho[8,1,2-pqr]chrysene, 710 

Benzo[b]pentahelicene, 572 

Benzo[b]pentaphene, 620 

Benzo[b]perylene, 498 

Benzo[b]phenanthrene, 98 

Benzo[b]picene, 628 

Benzo[b]triphenylene, 268 

Benzo[bc]naphtho[1,2,3-ef]coronene, 1178 

Benzo[bc]naphtho[3,2,1-ef]coronene, 1172 

Benzo[c]chrysene, 274 

Benzo[c]cyclopenta[hi]chrysene, 402 

Benzo[c]cyclopenta[qr]chrysene, 396 

Benzo[c]fluorene, 78 

Benzo[c]hexaphene, 1036 

Benzo[c]naphtho[1,2-l]chrysene, 1014 

Benzo[c]naphtho[2,1-m]pentaphene, 1240 

Benzo[c]naphtho[2,1-p]chrysene, 882 

Benzo[c]naphtho[2,3-l]chrysene, 978 

Benzo[c]naphtho[7,8,1,2,3-pqrst]pentaphene, 862 

Benzo[c]naphtho[8,1,2-ghi]chrysene, 690 

Benzo[c]pentahelicene, 580 

Benzo[c]pentaphene, 622 

Benzo[c]phenanthrene, 96 

Benzo[c]picene, 636 

Benzo[c]tetraphene, 284 

Benzo[cd]naphtho[3,2,1,8-pqra]perylene, 652 

Benzo[de]cyclopent[a]anthracene, 130 

Benzo[de]cyclopent[b]anthracene, 134 

Benzo[de]naphtho[2,1,8,7-qrst]pentacene, 854 

1372
 
Benzo[de]naphtho[3,2,1-mn]naphthacene, 686 

Benzo[de]naphtho[8,1,2,3-stuv]picene, 830 

Benzo[def]chrysene, 170 

Benzo[def]cyclopenta[hi]chrysene, 246 

Benzo[def]cyclopenta[qr]chrysene, 240 

Benzo[def]fluorene, 54 

Benzo[def]phenanthrene, 62 

Benzo[def]pyranthrene, 1144 

Benzo[e]anthanthrene, 552 

Benzo[e]cyclopenta[jk]pyrene, 236 

Benzo[e]fluoranthene, 160 

Benzo[e]phenanthro[1,10,9,8-opqra]perylene, 1090 

Benzo[e]phenanthro[2,3,4,5-pqrab]perylene, 1074 

Benzo[e]pyrene, 166 

Benzo[ef]phenaleno[9,1,2-abc]coronene, 1258 

Benzo[f]pentahelicene, 584 

Benzo[f]picene, 598 

Benzo[fg]cyclopent[a]anthracene, 132 

Benzo[fg]naphtho[1,2,3-op]naphthacene, 676 

Benzo[g]chrysene, 270 

Benzo[g]cyclopenta[qr]chrysene, 384 

Benzo[g]naphtho[2,1-b]chrysene, 944 

Benzo[g]naphtho[8,1,2-abc]coronene, 1176 

Benzo[ghi]cyclopenta[cd]perylene, 332 

Benzo[ghi]fluoranthene, 90 

Benzo[ghi]naphtho[2,1-a]perylene, 824 

Benzo[ghi]naphtho[2,1-b]perylene, 832 

Benzo[ghi]perylene, 262 

Benzo[h]naphtho[1,2,3,4-rst]pentaphene, 1154 

Benzo[h]naphtho[7,8,1,2,3-pqrst]pentaphene, 792 

Benzo[h]pentaphene, 586 

Benzo[h]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene, 1082 

Benzo[i]pentahelicene, 574 

Benzo[ij]naphtho[2,1,8,7-defg]pentaphene, 850 

Benzo[j]benzo[2,1-a:3,4-a'

]dianthracene, 1232 

Benzo[j]fluoranthene, 162 

Benzo[j]naphtho[8,1,2-abc]coronene, 1192 

Benzo[jk]fluorene, 56 

Benzo[k]fluoranthene, 164 

Benzo[kl]naphtho[2,1,8,7-defg]pentaphene, 848 

Benzo[l]cyclopenta[cd]pyrene, 236 

Benzo[l]fluoranthene, 162 

Benzo[l]naphtho[1,2-b]chrysene, 1012 

Benzo[l]naphtho[2,1-b]chrysene, 1016 

Benzo[l]phenanthrene, 94 

1373
 
Benzo[lm]naphtho[1,8-ab]perylene, 812 

Benzo[lm]phenanthro[5,4,3-abcd]perylene, 1114 

Benzo[lmn]naphtho[2,1,8-qra]perylene, 658 

Benzo[m]naphtho[8,1,2-abc]coronene, 1188 

Benzo[mno]fluoranthene, 90 

Benzo[mno]naphtho[1,2-c]chrysene, 742 

Benzo[mno]naphtho[2,1-c]chrysene, 688 

Benzo[o]hexaphene, 1034 

Benzo[p]hexaphene, 1020 

Benzo[p]naphtho[1,2-b]chrysene, 964 

Benzo[p]naphtho[1,8,7-ghi]chrysene, 678 

Benzo[p]naphtho[2,1-b]chrysene, 962 

Benzo[p]naphtho[8,1,2-abc]coronene, 1168 

Benzo[pqr]dinaphtho[8,1,2-bcd:2'

,1',8'-lmn]perylene, 1194 

Benzo[pqr]naphtho[1,2-b]perylene, 810 

Benzo[pqr]naphtho[2,1,8-def]picene, 836 

Benzo[pqr]naphtho[2,1-b]perylene, 844 

Benzo[pqr]naphtho[8,1,2-bcd]perylene, 660 

Benzo[pqr]naphtho[8,1,2-cde]picene, 878 

Benzo[pqr]picene, 506 

Benzo[q]hexaphene, 976 

Benzo[qr]naphtho[2,1,8,7-defg]pentacene, 856 

Benzo[qr]naphtho[2,1,8,7-fghi]pentacene, 842 

Benzo[qr]naphtho[3,2,1,8-defg]chrysene, 552 

Benzo[qrs]naphtho[3,2,1,8,7-defgh]pyranthrene, 1288 

Benzo[rst]dinaphtho[8,1,2-cde:2'

,1',8'-klm]pentaphene, 1309 

Benzo[rst]naphtho[2,1,8-fgh]pentaphene, 814 

Benzo[rst]naphtho[8,1,2-cde]pentaphene, 880 

Benzo[rst]pentaphene, 508 

Benzo[rst]phenanthro[1,10,9-cde]pentaphene, 1220 

Benzo[rst]phenanthro[10,1,2-cde]pentaphene, 1222 

Benzo[rst]pyreno[1,10,9-cde]pentaphene, 1303 

Benzo[s]picene, 600 

Benzo[st]naphtho[2,1,8,7-defg]pentacene, 840 

Benzo[tuv]naphtho[2,1-b]picene, 1166 

Benzo[uv]naphtho[2,1,8,7-defg]pentacene, 834 

Benzo[uv]naphtho[2,1,8,7-defg]pentaphene, 818 

Benzo[vwx]hexaphene, 746 

Benzobenzanthrene, 226 

Benzofluoranthene, 90 

Benzol, 16 

Benzopleiadiene, 92 

β,β'

-Dibenzanthracene, 288 

β,β'

-Dibenzophenanthrene, 278 

bicyclo[5.3.0]decapentaene, 22 

1374
 
Biphenylene, 26 

Biphenylenephenanthrene, 570 

Bisanthrene, 650 

C6H6 

Benzene, 16 

C8H6 

Pentalene, 18 

C9H8 

Indene, 20 

C10H8 

Azulene, 22 

Naphthalene, 24 

C12H8 

Acenaphthylene, 34 

as-Indacene, 28 

Biphenylene, 26 

s-Indacene, 30 

C12H10 

Acenaphthene, 36 

Heptalene, 32 

C13H10 

1H-Benz[e]indene, 40 

1H-Benz[f]indene, 44 

3H-Benz[e]indene, 38 

Fluorene, 42 

Phenalene, 46 

C14H10 

Anthracene, 50 

Phenanthrene, 48 

C15H10 

4H-Cyclopenta[def]phenanthrene, 54 

5H-Benz[fg]acenaphthylene, 52 

C16H10 

Aceanthrylene, 60 

Acephenanthrene, 58 

Fluoranthene, 56 

Pyrene, 62 

C17H12 

1H-Benz[de]anthracene, 84 

1H-Benzo[a]fluorene, 80 

1H-Benzo[b]fluorene, 82 

1H-Cyclopent[a]anthracene, 70 

1H-Cyclopent[b]anthracene, 76 

1H-Cyclopenta[a]phenanthrene, 72, 74 

1375
 
1H-Cyclopenta[l]phenanthrene, 64 

2H-Cyclopenta[l]phenanthrene, 66 

7H-Benzo[c]fluorene, 78 

8H-Cyclopenta[b]phenanthrene, 68 

C18H10 

Benz[mno]aceanthrylene, 88 

Benzo[ghi]fluoranthene, 90 

Cyclopenta[cd]pyrene, 86 

C18H12 

Benz[a]anthracene, 98 

Benzo[c]phenanthrene, 96 

Chrysene, 100 

Naphthacene, 102 

Pleiadene, 92 

Triphenylene, 94 

C19H12 

1H-Benz[bc]aceanthrylene, 116 

1H-Benz[fg]aceanthrylene, 108 

1H-Benzo[cd]fluoranthene, 112 

1H-Cyclopenta[a]pyrene, 106 

1H-Cyclopenta[e]pyrene, 104 

1H-Indeno[6,7,1-mna]anthracene, 110 

2H-Benzo[cd]pyrene, 122 

3H-Benzo[cd]pyrene, 120 

4H-Cyclopenta[def]chrysene, 118 

4H-Cyclopenta[def]triphenylene, 114 

5H-Benzo[cd]pyrene, 126 

6H-Benzo[cd]pyrene, 124 

C20H10 

Dibenzo[ghi,mno]fluoranthene, 128 

C20H12 

Benz[a]aceanthrylene, 158 

Benz[a]acephenanthrylene, 140 

Benz[d]aceanthrylene, 156 

Benz[e]aceanthrylene, 144 

Benz[e]acephenanthrylene, 160 

Benz[j]aceanthrylene, 150 

Benz[k]acephenanthrylene, 152 

Benz[l]aceanthrylene, 146 

Benz[l]acephenanthrylene, 142 

Benzo[a]pyrene, 170 

Benzo[de]cyclopent[a]anthracene, 130 

Benzo[de]cyclopent[b]anthracene, 134 

Benzo[e]pyrene, 166 

Benzo[fg]cyclopent[a]anthracene, 132 

1376
 
Benzo[j]fluoranthene, 162
 

Benzo[k]fluoranthene, 164
 

Cyclopenta[de]naphthacene, 154
 

Cyclopenta[hi]chrysene, 148
 

Indeno[1,2-a]phenalene, 138
 

Indeno[2,1-a]phenalene, 136
 

Perylene, 168
 

C20H14 

1,2-Dihydrobenz[j]aceanthrylene, 172 

9,10[1'

,2']-Benzenoanthracene, 9,10-dihydro, 174 

C21H12 

1H-Cyclopenta[ghi]perylene, 178 

1H-Indeno[2,1,7-cde]pyrene, 176 

4H-Benzo[def]cyclopenta[mno]chrysene, 180 

C21H14 

1H-Benzo[a]cyclopent[h]anthracene, 184 

1H-Cyclopenta[a]triphenylene, 182 

1H-Dibenz[a,kl]anthracene, 230 

1H-Dibenzo[a,g]fluorene, 202 

1H-Dibenzo[a,h]fluorene, 216 

1H-Dibenzo[a,i]fluorene, 206 

1H-Dibenzo[b,h]fluorene, 214 

1H-Dibenzo[b,mn]phenanthrene, 224 

1H-Indeno[1,2-b]anthracene, 218 

1H-Indeno[1,2-b]phenanthrene, 210 

1H-Indeno[1,2-c]phenanthrene, 194 

1H-Indeno[1,2-l]phenanthrene, 190 

1H-Indeno[2,1-a]anthracene, 208 

1H-Indeno[2,1-a]phenanthrene, 212 

4H-Benzo[hi]chrysene, 232 

4H-Dibenz[a,kl]anthracene, 228 

5H-Dibenzo[c,mn]phenanthrene, 220 

7H-Benzo[hi]chrysene, 234 

7H-Dibenz[a,kl]anthracene, 226 

7H-Dibenzo[b,g]fluorene, 198 

7H-Dibenzo[c,g]fluorene, 192 

7H-Indeno[1,2-a]phenanthrene, 204 

8H-Dibenzo[b,mn]phenanthrene, 222 

8H-Indeno[1,2-a]anthracene, 196 

8H-Indeno[2,1-b]phenanthrene, 200 

9H-Benzo[a]cyclopent[i]anthracene, 186 

9H-Indeno[2,1-c]phenanthrene, 188 

C22H12 

Benzo[def]cyclopenta[qr]chrysene, 240 

Benzo[ghi]perylene, 262 

1377 
Benzo[l]cyclopenta[cd]pyrene, 236 

Cyclopenta[cd]perylene, 242 

Dibenzo[def,mno]chrysene, 264 

Indeno[1,2,3-cd]fluoranthene, 250 

Indeno[1,2,3-cd]pyrene, 248 

Indeno[1,7,6,5-cdef]chrysene, 244 

Indeno[1,7-ab]pyrene, 246 

Indeno[3,2,1,7-defg]chrysene, 258 

Indeno[4,3,2,1-cdef]chrysene, 260 

Indeno[5,6,7,1-defg]chrysene, 238 

Indeno[6,7,1,2-defg]naphthacene, 254 

Naphtho[4,5,6-abc]aceanthrylene, 256 

Phenanthro[10,1,2,3-cdef]fluorene, 252 

C22H14 

Benzo[a]naphthacene, 280 

Benzo[b]chrysene, 284 

Benzo[b]triphenylene, 268 

Benzo[c]chrysene, 274 

Benzo[g]chrysene, 270 

Dibenz[a,h]anthracene, 282 

Dibenz[a,j]anthracene, 276 

Dibenzo[b,g]phenanthrene, 272 

Dibenzo[c,g]phenanthrene, 266 

Pentacene, 288 

Pentaphene, 278 

Picene, 286 

C23H12 

1H-Benzo[ghi]cyclopenta[pqr]perylene, 290 

C23H14 

1H-Benzo[b]cyclopenta[def]triphenylene, 302 

1H-Cyclopenta[pqr]picene, 318 

1H-Cyclopenta[rst]pentaphene, 310 

1H-Dibenz[bc,j]aceanthrylene, 314 

1H-Dibenz[bc,l]aceanthrylene, 306 

1H-Indeno[2,1,7-qra]naphthacene, 312 

1H-Indeno[2,1-a]pyrene, 296 

4H-Benzo[b]cyclopenta[jkl]triphenylene, 300 

4H-Benzo[b]cyclopenta[mno]chrysene, 320 

4H-Benzo[c]cyclopenta[mno]chrysene, 308 

4H-Indeno[7,1,2-ghi]chrysene, 304 

5H-Benzo[b]cyclopenta[def]chrysene, 316 

6H-Cyclopenta[ghi]picene, 322 

6H-Naphtho[1,2,3-cd]pyrene, 326 

7H-Indeno[1,2-a]pyrene, 294 

8H-Benzo[g]cyclopenta[mno]chysene, 298 

1378 
8H-Dibenzo[b,fg]pyrene, 324 

9H-Indeno[1,2-e]pyrene, 292 

C24H12 

Acenaphtho[1,2,3-cde]pyrene, 338 

Benz[mno]indeno[1,7,6,5-cdef]chrysene, 336 

Benz[mno]indeno[5,6,7,1-defg]chrysene, 330 

Benzo[ghi]cyclopenta[cd]perylene, 332 

Coronene, 340 

Dibenzo[def,mno]cyclopenta[hi]chrysene, 334 

Indeno[5,6,7,1-pqra]perylene, 328 

C24H14 

as-Indaceno[2,3-a]phenanthrene, 372 

Benz[5,6]indeno[2,1-a]phenalene, 380 

Benz[a]indeno[1,2-c]fluorene, 374 

Benz[a]indeno[2,1-c]naphthalene, 352 

Benz[a]indeno[5,6-g]fluorene, 370 

Benz[b]indeno[2,1-h]fluorene, 362 

Benz[c]indeno[2,1-a]fluorene, 354 

Benz[de]indeno[2,1-b]anthracene, 378 

Benzo[a]cyclopenta[de]naphthacene, 410 

Benzo[a]cyclopenta[fg]naphthacene, 420 

Benzo[a]cyclopenta[hi]naphthacene, 436 

Benzo[a]cyclopenta[mn]naphthacene, 418 

Benzo[a]cyclopenta[op]naphthacene, 428 

Benzo[a]perylene, 488 

Benzo[b]cyclopenta[hi]chrysene, 430 

Benzo[b]cyclopenta[qr]chrysene, 416 

Benzo[b]perylene, 498 

Benzo[c]cyclopenta[hi]chrysene, 402 

Benzo[c]cyclopenta[qr]chrysene, 396 

Benzo[pqr]picene, 506 

Benzo[rst]pentaphene, 508 

Cyclopent[b]indeno[4,5-g]phenanthrene, 342 

Cyclopent[b]indeno[5,6-g]phenanthrene, 344 

Cyclopent[i]indeno[5,6-a]anthracene, 350 

Cyclopenta[de]pentacene, 442 

Cyclopenta[de]pentaphene, 426 

Cyclopenta[de]picene, 432 

Cyclopenta[fg]pentacene, 440 

Cyclopenta[fg]pentaphene, 406 

Cyclopenta[pq]pentaphene, 408 

Dibenz[a,e]aceanthrylene, 450 

Dibenz[a,e]acephenanthrylene, 446 

Dibenz[a,j]aceanthrylene, 466 

Dibenz[a,k]acephenanthrylene, 388 

1379
 
Dibenz[a,l]aceanthrylene, 452 

Dibenz[e,j]aceanthrylene, 398 

Dibenz[e,k]acephenanthrylene, 478 

Dibenz[e,l]aceanthrylene, 412 

Dibenzo[b,def]chrysene, 510 

Dibenzo[c,i]cyclopenta[a]fluorene, 346 

Dibenzo[c,mno]chrysene, 500 

Dibenzo[de,mn]naphthacene, 502 

Dibenzo[de,qr]naphthacene, 492 

Dibenzo[def,p]chrysene, 486 

Dibenzo[fg,op]naphthacene, 496 

Dibenzo[j,l]fluoranthene, 448 

Dicyclopenta[a,c]naphthacene, 348 

Fluoreno[2,1-a]fluorene, 364 

Fluoreno[2,3-a]fluorene, 360 

Fluoreno[3,2-b]fluorene, 368 

Fluoreno[3,4-b]fluorene, 356 

Fluoreno[4,3,2-de]anthracene, 376 

Fluoreno[4,3-c]fluorene, 358 

Indeno[1,2,3-de]naphthacene, 458 

Indeno[1,2,3-fg]naphthacene, 454 

Indeno[1,2,3-hi]chrysene, 468 

Indeno[1,7-ab]chrysene, 434 

Indeno[1,7-ab]triphenylene, 386 

Indeno[7,1-ab]naphthacene, 438 

Indeno[7,1-ab]triphenylene, 384 

Indeno[7,1-bc]chrysene, 424 

Naphth[1,2-a]aceanthrylene, 444 

Naphth[1,2-a]acephenanthrylene, 382 

Naphth[1,2-e]acephenanthrylene, 476 

Naphth[1,2-j]aceanthrylene, 400 

Naphth[1,2-k]acephenanthrylene, 422 

Naphth[2,1-a]aceanthrylene, 464 

Naphth[2,1-e]aceanthrylene, 392 

Naphth[2,1-e]acephenanthrylene, 462 

Naphth[2,1-k]acephenanthrylene, 414 

Naphth[2,1-l]aceanthrylene, 394 

Naphth[2,1-l]acephenanthrylene, 390 

Naphth[2,3-a]aceanthrylene, 456 

Naphth[2,3-e]acephenanthrylene, 472 

Naphth[2,3-l]acephenanthrylene, 404 

Naphtho[1,2,3,4-def]chrysene, 490 

Naphtho[1,2-j]fluoranthene, 460 

Naphtho[1,2-k]fluoranthene, 480 

Naphtho[2,1,8-qra]naphthacene, 504 

1380
 
Naphtho[2,1-b]fluoranthene, 470 

Naphtho[2,1-j]fluoranthene, 482 

Naphtho[2,3-j]fluoranthene, 474 

Naphtho[2,3-k]fluoranthene, 484 

Naphtho[8,1,2-ghi]chrysene, 494 

Pentaleno[1,2-b:4,5-b'

]dinaphthalene, 366 

C24H16 

Tetraphenylene, 512 

C25H16 

1H-Benz[4,5]indeno[1,2-l]phenanthrene, 516 

1H-Benz[g]indeno[2,1-a]phenanthrene, 518 

1H-Indeno[1,2-a]triphenylene, 520 

4H-Dibenzo[a,de]naphthacene, 530 

5H-Indeno[2,1-a]chrysene, 524 

7H-Benz[5,6]indeno[1,2-a]phenanthrene, 526 

7H-Benz[5,6]indeno[2,1-a]phenanthrene, 528 

7H-Benzo[de]pentacene, 532 

9H-Benz[4,5]indeno[2,1-c]phenanthrene, 522 

9H-Benz[5,6]indeno[2,1-c]phenanthrene, 514 

C26H14 

Acenaphtho[1,2-j]fluoranthene, 536 

Acenaphtho[1,2-k]fluoranthene, 538 

Anthra[2,1,9,8-opqra]naphthacene, 562 

Benz[def]indeno[1,2,3-hi]chrysene, 544 

Benz[def]indeno[1,2,3-qr]chrysene, 542 

Benzo[qr]naphtho[3,2,1,8-defg]chrysene, 552 

Dibenzo[a,ghi]perylene, 548 

Dibenzo[b,ghi]perylene, 554 

Dibenzo[b,pqr]perylene, 556 

Dibenzo[cd,lm]perylene, 564 

Fluoreno[3,2,1,9-defg]chrysene, 540 

Indeno[1,2,3-cd]perylene, 546 

Naphtho[1,2,3,4-ghi]perylene, 550 

Naphtho[7,8,1,2,3-pqrst]pentaphene, 560 

Naphtho[8,1,2-bcd]perylene, 558 

Rubicene, 534 

C26H16 

Anthra[1,2-a]anthracene, 578 

Benzo[a]naphth[2,1-j]anthracene, 582 

Benzo[a]naphtho[1,2-h]anthracene, 606 

Benzo[a]pentacene, 626 

Benzo[a]pentaphene, 602 

Benzo[a]picene, 608 

Benzo[b]picene, 628 

Benzo[c]pentaphene, 622 

1381
 
Benzo[c]picene, 636
 

Benzo[f]picene, 598
 

Benzo[h]pentaphene, 586
 

Benzo[s]picene, 600
 

Dibenzo[a,c]naphthacene, 588
 

Dibenzo[a,c]tetraphene, 596
 

Dibenzo[a,j]naphthacene, 624
 

Dibenzo[a,l]naphthacene, 618
 

Dibenzo[b,k]chrysene, 634
 

Dibenzo[b,l]chrysene, 616
 

Dibenzo[b,p]chrysene, 592
 

Dibenzo[c,g]chrysene, 584
 

Dibenzo[c,l]chrysene, 610
 

Dibenzo[c,p]chrysene, 576
 

Dibenzo[g,p]chrysene, 570
 

Hexacene, 638
 

Hexaphene, 620
 

Naphtho[1,2-a]naphthacene, 604
 

Naphtho[1,2-b]chrysene, 632
 

Naphtho[1,2-b]triphenylene, 590
 

Naphtho[1,2-c]chrysene, 612
 

Naphtho[1,2-g]chrysene, 574
 

Naphtho[2,1-a]naphthacene, 630
 

Naphtho[2,1-b]chrysene, 614
 

Naphtho[2,1-c]chrysene, 580
 

Naphtho[2,3-c]chrysene, 594
 

Naphtho[2,3-g]chrysene, 570
 

Phenanthro[3,4-c]phenanthrene, 566
 

Phenanthro[4,3-a]anthracene, 572
 

C27H16 

8H-Tribenzo[a,cd,l]pyrene, 640 

9H-Naphtho[1,2,3-cd]perylene, 642 

C27H18 

Truxene, 646 

C28H14 

Acenaphtho[1,2-k]cyclopenta[cd]fluoranthene, 648 

Benzo[a]coronene, 654 

Benzo[cd]naphtho[3,2,1,8-pqra]perylene, 652 

Benzo[lmn]naphtho[2,1,8-qra]perylene, 658 

Benzo[pqr]naphtho[8,1,2-bcd]perylene, 660 

Diindeno[1,2,3-cd:1'

,d',3'-jk]pyrene, 646 

peri-Naphthacenonaphthacene, 664 

Phenanthro[1,10,9,8-opqra]perylene, 650 

Phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene, 662 

Phenanthro[5,4,3,2-abcde]perylene, 656 

1382
 
C28H16 

Anthra[1,2-a]aceanthrylene, 668 

Anthra[2,1,9-qra]naphthacene, 752 

Anthra[2,1-a]aceanthrylene, 670 

Benzo[a]naphtho[2,1,8-hij]naphthacene, 748 

Benzo[a]naphtho[8,1,2-cde]naphthacene, 706 

Benzo[a]naphtho[8,1,2-lmn]naphthacene, 744 

Benzo[b]naphtho[8,1,2-pqr]chrysene, 710 

Benzo[c]naphtho[8,1,2-ghi]chrysene, 690 

Benzo[de]naphtho[3,2,1-mn]naphthacene, 686 

Benzo[fg]naphtho[1,2,3-op]naphthacene, 676 

Benzo[mno]naphtho[1,2-c]chrysene, 742 

Benzo[mno]naphtho[2,1-c]chrysene, 688 

Benzo[p]naphtho[1,8,7-ghi]chrysene, 678 

Benzo[vwx]hexaphene, 746 

Dibenzo[a,f]perylene, 680 

Dibenzo[a,j]perylene, 698 

Dibenzo[a,n]perylene, 684 

Dibenzo[a,o]perylene, 672 

Dibenzo[a,pqr]picene, 734 

Dibenzo[a,rst]pentaphene, 720 

Dibenzo[b,tuv]picene, 760 

Dibenzo[c,pqr]picene, 756 

Dibenzo[c,rst]pentaphene, 758 

Dibenzo[de,ij]pentaphene, 724 

Dibenzo[de,kl]pentaphene, 740 

Dibenzo[de,qr]pentacene, 738 

Dibenzo[de,st]pentacene, 730 

Dibenzo[de,uv]pentacene, 714 

Dibenzo[de,uv]pentaphene, 718 

Dibenzo[f,pqr]picene, 708 

Dibenzo[fg,ij]pentaphene, 728 

Dibenzo[fg,qr]pentacene, 736 

Dibenzo[h,rst]pentaphene, 696 

Dibenzo[pq,uv]pentaphene, 716 

Fluoreno[9,1-ab]triphenylene, 666 

Naphtho[1,2,3,4-rst]pentaphene, 704 

Naphtho[1,2-b]perylene, 702 

Naphtho[2,1,8-def]picene, 726 

Naphtho[2,1,8-fgh]pentaphene, 700 

Naphtho[2,1,8-uva]pentacene, 750 

Naphtho[2,1,8-uva]pentaphene, 722 

Naphtho[2,1-b]perylene, 732 

Naphtho[8,1,2-cde]pentaphene, 754 

Phenanthro[1,2,3,4-def]chrysene, 674 

1383
 
Phenanthro[9,10,1-qra]naphthacene, 694
 

Tribenzo[a,hi,mn]naphthacene, 712
 

Tribenzo[b,def,p]chrysene, 692
 

Tribenzo[c,g,mno]chrysene, 682
 

C29H18 

1H-Dibenzo[a,de]naphth[2,3-h]anthracene, 762 

4H-Dibenzo[a,de]pentacene, 764 

C30H14 

Dibenz[e,ghi]indeno[1,2,3,4-pqra]perylene, 768 

Dibenzo[bc,ef]coronene, 774 

Dibenzo[bc,kl]coronene, 776 

Dibenzo[mn,qr]fluoreno[2,1,9,8,7-defghi]naphthacene, 770 

Dicyclopenta[a,j]coronene, 766 

Naphtho[8,1,2-abc]coronene, 774 

C30H16 

Anthra[2,1,9,8-defgh]pentaphene, 822 

Anthra[2,1,9,8-stuva]pentacene, 874 

Anthra[8,9,1,2-cdefg]benzo[a]naphthacene, 828 

Anthra[8,9,1,2-lmnop]benzo[a]naphthacene, 870 

Anthra[9,1,2-bcd]perylene, 800 

Benzo[a]naphtho[1,2,3,4-ghi]perylene, 816 

Benzo[a]naphtho[2,1,8-cde]perylene, 784 

Benzo[a]naphtho[2,1,8-lmn]perylene, 796 

Benzo[a]naphtho[7,8,1,2,3-pqrst]pentaphene, 838 

Benzo[a]naphtho[8,1,2-klm]perylene, 802 

Benzo[b]naphtho[1,2,3,4-pqr]perylene, 788 

Benzo[c]naphtho[7,8,1,2,3-pqrst]pentaphene, 862 

Benzo[de]naphtho[2,1,8,7-qrst]pentacene, 854 

Benzo[de]naphtho[8,1,2,3-stuv]picene, 830 

Benzo[ghi]naphtho[2,1-a]perylene, 824 

Benzo[ghi]naphtho[2,1-b]perylene, 832 

Benzo[h]naphtho[7,8,1,2,3-pqrst]pentaphene, 792 

Benzo[ij]naphtho[2,1,8,7-defg]pentaphene, 850 

Benzo[kl]naphtho[2,1,8,7-defg]pentaphene, 848 

Benzo[lm]naphtho[1,8-ab]perylene, 812 

Benzo[pqr]naphtho[1,2-b]perylene, 810 

Benzo[pqr]naphtho[2,1,8-def]picene, 836 

Benzo[pqr]naphtho[2,1-b]perylene, 844 

Benzo[pqr]naphtho[8,1,2-cde]picene, 878 

Benzo[qr]naphtho[2,1,8,7-defg]pentacene, 856 

Benzo[qr]naphtho[2,1,8,7-fghi]pentacene, 842 

Benzo[rst]naphtho[2,1,8-fgh]pentaphene, 814 

Benzo[rst]naphtho[8,1,2-cde]pentaphene, 880 

Benzo[st]naphtho[2,1,8,7-defg]pentacene, 840 

Benzo[uv]naphtho[2,1,8,7-defg]pentacene, 834 

1384
 
Benzo[uv]naphtho[2,1,8,7-defg]pentaphene, 818 

Dibenzo[b,qr]naphtho[3,2,1,8-defg]chrysene, 826 

Dibenzo[c,hi]naphtho[3,2,1,8-mnop]chrysene, 786 

Dibenzo[de,mn]naphtho[2,1,8-qra]naphthacene, 804 

Dinaphtho[8,1,2-lmn:2'

,1',8'-qra]naphthacene, 872 

Naphth[1'

,2':5,6]indeno[1,2,3-cd]pyrene, 778 

Naphth[2'

,1':4,5]indeno[1,2,3-cd]pyrene, 782 

Naphthaceno[2,1,12,11-opqra]naphthacene, 876 

Naphtho[3,2,1,8,7-vwxyz]hexaphene, 858 

Naphtho[7,8,1,2,3-tuvwx]hexaphene, 866 

Phenanthro[1,2,3,4-ghi]perylene, 808 

Phenanthro[2,3,4,5-tuvab]picene, 864 

Phenanthro[9,10,1,2,3-pqrst]pentaphene, 794 

Pyranthrene, 860 

Tetrabenzo[de,hi,mn,qr]naphthacene, 798 

Tribenzo[a,cd,lm]perylene, 808 

Tribenzo[a,e,ghi]perylene, 782 

Tribenzo[a,ghi,k]perylene, 820 

Tribenzo[b,e,ghi]perylene, 790 

Tribenzo[b,n,pqr]perylene, 846 

Tribenzo[de,ij,rst]pentaphene, 852 

Tribenzo[de,kl,rst]pentaphene, 868 

C30H18 

Anthra[1,2-a]benz[j]anthracene, 890 

Anthra[1,2-a]naphthacene, 918 

Anthra[2,1-a]naphthacene, 1058 

Benzo[2,1-a:3,4-a'

]dianthracene, 884 

Benzo[a]hexacene, 1050 

Benzo[a]hexaphene, 966 

Benzo[a]naphtho[1,2-c]naphthacene, 960 

Benzo[a]naphtho[1,2-j]naphthacene, 1000 

Benzo[a]naphtho[1,2-l]naphthacene, 1024 

Benzo[a]naphtho[2,1-j]naphthacene, 1052 

Benzo[a]naphtho[2,1-l]naphthacene, 936 

Benzo[b]naphtho[1,2-k]chrysene, 1060 

Benzo[b]naphtho[1,2-l]chrysene, 1022 

Benzo[b]naphtho[2,1-g]chrysene, 922 

Benzo[b]naphtho[2,1-k]chrysene, 1028 

Benzo[b]naphtho[2,1-p]chrysene, 904 

Benzo[b]naphtho[2,3-g]chrysene, 902 

Benzo[b]naphtho[2,3-l]chrysene, 982 

Benzo[c]hexaphene, 1036 

Benzo[c]naphtho[1,2-l]chrysene, 1014 

Benzo[c]naphtho[2,1-p]chrysene, 882 

Benzo[c]naphtho[2,3-l]chrysene, 978 

1385
 
Benzo[g]naphtho[2,1-b]chrysene, 944 

Benzo[l]naphtho[1,2-b]chrysene, 1012 

Benzo[l]naphtho[2,1-b]chrysene, 1016 

Benzo[o]hexaphene, 1034 

Benzo[p]hexaphene, 1020 

Benzo[p]naphtho[1,2-b]chrysene, 964 

Benzo[p]naphtho[2,1-b]chrysene, 962 

Benzo[q]hexaphene, 976 

Dibenzo[a,c]pentacene, 958 

Dibenzo[a,c]pentaphene, 954 

Dibenzo[a,c]picene, 992 

Dibenzo[a,f]picene, 918 

Dibenzo[a,h]pentaphene, 902 

Dibenzo[a,j]plcene, 934 

Dibenzo[a,l]pentacene, 1042 

Dibenzo[a,m]pentaphene, 996 

Dibenzo[a,n]pentacene, 1026 

Dibenzo[a,n]picene, 1004 

Dibenzo[a,o]pentaphene, 926 

Dibenzo[a,o]picene, 952 

Dibenzo[b,f]picene, 956 

Dibenzo[b,j]plcene, 982 

Dibenzo[b,m]picene, 1056 

Dibenzo[b,n]picene, 1040 

Dibenzo[b,s]picene, 986 

Dibenzo[c,h]pentaphene, 948 

Dibenzo[c,m]pentaphene, 1046 

Dibenzo[c,m]picene, 1064 

Dibenzo[c,s]picene, 994 

Dibenzo[f,j]picene, 946 

Dibenzo[f,s]picene, 910 

Dinaphth[1,2-a:1'

,2'-h]anthracene, 976 

Dinaphth[1,2-a:2'

,1'-j]anthracene, 898 

Dinaphtho[2,1-c 1'

,2'-g]phenanthrene, 886 

Heptacene, 1066 

Heptaphene, 1018 

Naphtho[1,2-a]pentacene, 984 

Naphtho[1,2-a]pentaphene, 920 

Naphtho[1,2-b]picene, 998 

Naphtho[1,2-c]pentaphene, 1048 

Naphtho[1,2-f]picene, 928 

Naphtho[1,2-h]pentaphene, 892 

Naphtho[2,1-a]pentaphene, 990 

Naphtho[2,1-a]picene, 1008 

Naphtho[2,1-b]picene, 1054 

1386
 
Naphtho[2,1-c]pentaphene, 1008
 

Naphtho[2,1-c]picene, 1010
 

Naphtho[2,3-a]pentaphene, 942
 

Naphtho[2,3-a]picene, 940
 

Naphtho[2,3-b]picene, 1038
 

Naphtho[2,3-c]pentaphene, 1044
 

Naphtho[2,3-s]picene, 896
 

Phenanthro[1,2-a]naphthacene, 968
 

Phenanthro[1,2-b]chrysene, 1062
 

Phenanthro[2,1-b]chrysene, 1030
 

Phenanthro[2,3-c]chrysene, 924
 

Phenanthro[2,3-g]chrysene, 914
 

Phenanthro[3,2-g]chrysene, 896
 

Phenanthro[3,4-a]naphthacene, 1032
 

Phenanthro[3,4-b]chrysene, 942
 

Phenanthro[3,4-b]triphenylene, 930
 

Phenanthro[3,4-c]chrysene, 912
 

Phenanthro[4,3-b]chrysene, 1002
 

Phenanthro[9,10-a]naphthacene, 990
 

Phenanthro[9,10-b]chrysene, 970
 

Phenanthro[9,10-b]triphenylene, 906
 

Tribenzo[a,c,j]naphthacene, 952
 

Tribenzo[b,g,k]chrysene, 972
 

Tribenzo[b,g,l]chrysene, 934
 

Tribenzo[b,g,p]chrysene, 908
 

Trinaphthylene, 890
 

C32H14 

Ovalene, 1068 

C32H16 

Anthra[2,1,9,8,7-defghi]benzo[op]pentacene, 1138 

Anthra[2,1,9,8,7-defghi]benzo[st]pentacene, 1124 

Anthra[2,1,9,8,7-defghi]benzo[uv]pentacene, 1128 

Anthra[2,1,9,8-defgh]benzo[rst]pentaphene, 1106 

Anthra[3,2,1,9,8-rstuva]benzo[ij]pentaphene, 1118 

Anthra[3,2,1,9-pqra]benzo[cd]perylene, 1094 

Anthra[7,8,9,1,2,3-rstuvwx]hexaphene, 1142 

Benzo[3,4]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene, 1094 

Benzo[def]pyranthrene, 1144 

Benzo[e]phenanthro[1,10,9,8-opqra]perylene, 1090 

Benzo[e]phenanthro[2,3,4,5-pqrab]perylene, 1074 

Benzo[h]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene, 1082 

Benzo[lm]phenanthro[5,4,3-abcd]perylene, 1114 

Dibenzo[a,cd]naphtho[8,1,2,3-fghi]perylene, 1072 

Dibenzo[a,d]coronene, 1080 

Dibenzo[a,g]coronene, 1110 

1387 
Dibenzo[a,ghi]naphtho[2,1,8-cde]perylene, 1070 

Dibenzo[a,ghi]naphtho[2,1,8-lmn]perylene, 1078 

Dibenzo[a,ghi]naphtho[8,1,2-klm]perylene, 1096 

Dibenzo[a,j]coronene, 1126 

Dibenzo[cd,k]naphtho[3,2,1,8-pqra]perylene, 1100 

Dibenzo[cd,n]naphtho[3,2,1,8-pqra]perylene, 1108 

Dibenzo[de,ij]naphtho[3,2,1,8,7-rstuv]pentaphene, 1120 

Dibenzo[de,ij]naphtho[7,8,1,2,3-pqrst]pentaphene, 1116 

Dibenzo[fg,ij]naphtho[7,8,1,2,3-pqrst]pentaphene, 1104 

Dibenzo[ghi,lm]naphtho[1,8-ab]perylene, 1098 

Dibenzo[ghi,n]naphtho[8,1,2-bcd]perylene, 1112 

Dibenzo[ij,rst]naphtho[2,1,8,7-defg]pentaphene, 1132 

Dibenzo[kl,rst]naphtho[2,1,8,7-defg]pentaphene, 1136 

Dinaphtho[1,8-ab:8'

,1',2',3'-fghi]perylene, 1076 

Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-ijkl]pentaphene, 1134 

Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-opqr]pentacene, 1140 

Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-qrst]pentacene, 1130 

Dinaphtho[2,1,8-fgh:3'

,2',1',8',7'-rstuv]pentaphene, 1088 

Dinaphtho[2,1,8-fgh:7'

,8',1',2',3'-pqrst]pentaphene, 1084 

Dinaphtho[8,1,2-cde:7'

,8',1',2',3'-pqrst]pentaphene, 1148 

Naphtho[1,2-a]coronene, 1102 

Naphtho[2,3-a]coronene, 1122 

Phenanthro[2,1,10,9,8,7-tuvwxyz]hexaphene, 1146 

Pyreno[5,4,3,2,1-pqrst]pentaphene, 1086 

C32H18 

Anthra[1,2,3,4-rst]pentaphene, 1160 

Benzo[h]naphtho[1,2,3,4-rst]pentaphene, 1154 

Benzo[tuv]naphtho[2,1-b]picene, 1166 

Dibenzo[fg,st]hexacene, 1162 

Dibenzo[q,vwx]hexaphene, 1160 

Fluorantheno[8,9-b]triphenylene, 1150 

Naphtho[2,1,8-yza]hexacene, 1164 

Tetrabenzo[a,c,hi,mn]naphthacene, 1156 

Tribenzo[a,f,j]perylene, 1154 

C34H16 

Anthra[9,1,2-abc]coronene, 1182 

Benzo[bc]naphtho[1,2,3-ef]coronene, 1178 

Benzo[bc]naphtho[3,2,1-ef]coronene, 1172 

Benzo[g]naphtho[8,1,2-abc]coronene, 1176 

Benzo[j]naphtho[8,1,2-abc]coronene, 1192 

Benzo[m]naphtho[8,1,2-abc]coronene, 1188 

Benzo[p]naphtho[8,1,2-abc]coronene, 1168 

Benzo[pqr]dinaphtho[8,1,2-bcd:2'

,1',8'-lmn]perylene, 1194 

Dibenzo[fg,ij]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene, 1184 

Naphtho[3,2,1,8,7-defgh]pyranthrene, 1196 

1388 
peri-Pentacenopentacene, 1198
 

Perylo[3,2,1,12-pqrab]perylene, 1186
 

Phenanthro[10,1,2-abc]coronene, 1190
 

Tribenzo[a,ef,hi]coronene, 1174
 

Tribenzo[a,ef,no]coronene, 1172
 

Tribenzo[a,hi,kl]coronene, 1180
 

C34H18 

Anthra[9,1,2-cde]benzo[rst]pentaphene, 1226 

Benzo[a]pyranthrene, 1200 

Benzo[rst]phenanthro[1,10,9-cde]pentaphene, 1220 

Benzo[rst]phenanthro[10,1,2-cde]pentaphene, 1222 

Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene, 1218 

Dibenzo[fg,ij]naphtho[2,1,8-uva]pentaphene, 1210 

Dibenzo[fgh,pqr]trinaphthylene, 1206 

Dibenzo[j,lm]naphtho[1,8-ab]perylene, 1210 

Dinaphtho[2,1,8-jkl:2'

,1',8'-uva]pentacene, 1226 

Tetrabenzo[a,cd,f,lm]perylene, 1204 

Tetrabenzo[a,cd,j,lm]perylene, 1208 

Tetrabenzo[de,h,kl,rst]pentaphene, 1212 

Tetrabenzo[de,hi,op,st]pentacene, 1216 

Tetrabenzo[de,jk,op,uv]pentacene, 1214 

C34H20 

Benzo[6,7]phenanthro[4,3-b]chrysene, 1236 

Benzo[a]heptacene, 1244 

Benzo[c]naphtho[2,1-m]pentaphene, 1240 

Benzo[j]benzo[2,1-a:3,4-a'

]dianthracene, 1232 

Dinaphtho[1,2-b:1'

,2'-k]chrysene, 1246 

Dinaphtho[2,1-a:1'

,2'-l]naphthacene, 1238 

Dinaphtho[2,1-a:2'

,1'-j]naphthacene, 1242 

Naphtho[2,1-c:7,8-c'

]diphenanthrene, 1228 

Octacene, 1248 

Phenanthro[2,1-f]picene, 1230 

Tetrabenzo[a,c,j,l]naphthacene, 1234 

C36H16 

Anthra[1,9,8-abcd]benzo[hi]coronene, 1254 

Benz[4,10]anthra[1,9,8-abcd]coronene, 1274 

Benz[a]ovalene, 1268 

Benz[d]ovalene, 1282 

Benzo[ef]phenaleno[9,1,2-abc]coronene, 1258 

Benzo[qrs]naphtho[3,2,1,8,7-defgh]pyranthrene, 1288 

Dibenzo[ef,hi]naphtho[8,1,2-abc]coronene, 1264 

Dibenzo[ef,no]naphtho[8,1,2-abc]coronene, 1252 

Dibenzo[hi,kl]naphtho[8,1,2-abc]coronene, 1272 

Dibenzo[kl,no]naphtho[8,1,2-abc]coronene, 1266 

Dinaphtho[8,1,2-abc:2'

,1',8'-efg]coronene, 1262 

1389
 
Dinaphtho[8,1,2-abc:2'

,1',8'-hij]coronene, 1284
 

Dinaphtho[8,1,2-abc:2'

,1',8'-klm]coronene, 1278
 

Dinaphtho[8,1,2-abc:2'

,1',8'-nop]coronene, 1250
 

Dinaphtho[8,1,2-abc:8'

,1',2'-ghi]coronene, 1270
 

Dinaphtho[8,1,2-abc:8'

,1',2'-jkl]coronene, 1286
 

Pyreno[1,10,9-abc]coronene, 1276
 

Pyreno[10,1,2-abc]coronene, 1280
 

Tetrabenzo[bc,ef,hi,kl]coronene, 1260
 

Tetrabenzo[bc,ef,kl,no]coronene, 1256
 

C36H18 

Anthra[2,3-a]coronene, 1305 

Benzo[rst]dinaphtho[8,1,2-cde:2'

,1',8'-klm]pentaphene, 1309 

Benzo[rst]pyreno[1,10,9-cde]pentaphene, 1303 

Decayclene, 1291 

Dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene, 1293 

Dibenzo[ij,rst]phenanthro[9,10,1,2-defg]pentaphene, 1307 

Dibenzo[j,lm]phenanthro[5,4,3-abcd]perylene, 1297 

Dibenzo[rs,vwx]naphtho[2,1,8,7-klmn]hexaphene, 1301 

Tribenzo[fgh,pqr,za1b1]trinaphthylene, 1295 

Tribenzo[jk,qr,uv]naphtho[2,1,8,7-defg]pentacene, 1299 

C36H20 

Dibenzo[b,tuv]naphtho[2,1-m]picene, 1335 

Dibenzo[f,j]naphtho[1,2,3,4-pqr]picene, 1321 

Dinaphtho[1,2,3-fg:1'

,2',3'-qr]pentacene, 1327 

Dinaphtho[1,2,3-fg:3'

,2',1'-qr]pentacene, 1321 

Dinaphtho[1,2-b,2'

,1'-n]perylene, 1323 

Dinaphtho[1,8-bc:1'

,8'-mn]picene, 1331 

Dinaphtho[3,2,1-fg:1'

,2',3'-ij]pentaphene, 1325 

Dinaphtho[3,2,1-fg:3'

,2',1'-qr]pentacene, 1317 

Pyreno[2,1-b]picene, 1333 

Tetrabenzo[a,c,hi,qr]pentacene, 1329 

Tetrabenzo[a,e,j,o]perylene, 1313 

Tetrabenzo[a,f,j,o]perylene, 1317 

Tetrabenzo[a,f,k,n]perylene, 1311 

C38H22 

Chryseno[2,1-b]picene, 1343 

Dinaphtho[2,3-c:2'

,3'-m]pentaphene, 1341 

Diphenanthro[3,4-c:4'

,3'-g]phenanthrene, 1337 

Nonacene, 1345 

Tetrabenzo[a,c,l,n]pentacene, 1339 

Ceranthrene, 220 

Cholanthrene, 172 

Cholanthrylene, 150 

Chrysene, 100 

Chryseno[2,1-b]picene, 1343 

1390
 
Chrysofluorene, 80 

Corannulene, 128 

Coronene, 340 

Cyclohexatriene, 16 

Cyclopent[b]indeno[4,5-g]phenanthrene, 342 

Cyclopent[b]indeno[5,6-g]phenanthrene, 344 

Cyclopent[i]indeno[5,6-a]anthracene, 350 

Cyclopenta[cd]perylene, 242 

Cyclopenta[cd]pyrene, 86 

Cyclopenta[de]anthracene, 60 

Cyclopenta[de]naphthacene, 154 

Cyclopenta[de]naphthalene, 34 

Cyclopenta[de]pentacene, 442 

Cyclopenta[de]pentaphene, 426 

Cyclopenta[de]picene, 432 

Cyclopenta[fg]naphthacene, 156 

Cyclopenta[fg]pentacene, 440 

Cyclopenta[fg]pentaphene, 406 

Cyclopenta[hi]chrysene, 148 

Cyclopenta[jk]phenanthrene, 58 

Cyclopenta[pq]pentaphene, 408 

Cyclopentaphenanthrene, 54 

Decayclene, 1291 

Dehydro-8,9-trimethylene-1,2-benzanthracene, 230 

Di-β-naphthofluorene, 214 

Dibenz[a,c]anthracene, 268 

Dibenz[a,e]aceanthrylene, 450 

Dibenz[a,e]acephenanthrylene, 446 

Dibenz[a,h]anthracene, 282 

Dibenz[a,j]aceanthrylene, 466 

Dibenz[a,j]anthracene, 276 

Dibenz[a,k]acephenanthrylene, 388 

Dibenz[a,l]aceanthrylene, 452 

Dibenz[a,n]triphenylene, 570 

Dibenz[de,kl]anthracene, 168 

Dibenz[e,ghi]indeno[1,2,3,4-pqra]perylene, 768 

Dibenz[e,j]aceanthrylene, 398 

Dibenz[e,k]acephenanthrylene, 478 

Dibenz[e,l]aceanthrylene, 412 

Dibenz[e,l]acephenanthrylene, 470 

Dibenzo-1,2,7,8-anthracene, 276 

Dibenzo-2,3,11,12-fluoranthene, 472 

Dibenzo[a,c]chrysene, 598 

Dibenzo[a,c]naphthacene, 588 

1391
 
Dibenzo[a,c]pentacene, 958 

Dibenzo[a,c]pentaphene, 954 

Dibenzo[a,c]picene, 992 

Dibenzo[a,c]tetraphene, 596 

Dibenzo[a,c]triphenylene, 570 

Dibenzo[a,cd]naphtho[8,1,2,3-fghi]perylene, 1072 

Dibenzo[a,d]coronene, 1080 

Dibenzo[a,e]fluoranthene, 450 

Dibenzo[a,e]pyrene, 490 

Dibenzo[a,f]fluoranthene, 454 

Dibenzo[a,f]perylene, 680 

Dibenzo[a,f]picene, 918 

Dibenzo[a,f]tetraphene, 570 

Dibenzo[a,g]coronene, 1110 

Dibenzo[a,ghi]naphtho[2,1,8-cde]perylene, 1070 

Dibenzo[a,ghi]naphtho[2,1,8-lmn]perylene, 1078 

Dibenzo[a,ghi]naphtho[8,1,2-klm]perylene, 1096 

Dibenzo[a,ghi]perylene, 548 

Dibenzo[a,h]pentaphene, 902 

Dibenzo[a,h]phenanthrene, 284 

Dibenzo[a,h]pyrene, 510 

Dibenzo[a,i]pyrene, 508 

Dibenzo[a,j]coronene, 1126 

Dibenzo[a,j]fluoranthene, 464 

Dibenzo[a,j]naphthacene, 624 

Dibenzo[a,j]perylene, 698 

Dibenzo[a,j]plcene, 934 

Dibenzo[a,j]tetracene, 624 

Dibenzo[a,jk]fluorene, 162 

Dibenzo[a,k]fluoranthene, 456 

Dibenzo[a,k]tetraphene, 606 

Dibenzo[a,l]fluoranthene, 444 

Dibenzo[a,l]naphthacene, 618 

Dibenzo[a,l]pentacene, 1042 

Dibenzo[a,l]pyrene, 486 

Dibenzo[a,m]pentaphene, 996 

Dibenzo[a,m]tetraphene, 582 

Dibenzo[a,n]pentacene, 1026 

Dibenzo[a,n]perylene, 684 

Dibenzo[a,n]picene, 1004 

Dibenzo[a,o]pentaphene, 926 

Dibenzo[a,o]perylene, 672 

Dibenzo[a,o]picene, 952 

Dibenzo[a,p]chrysene, 600 

Dibenzo[a,pqr]picene, 734 

1392
 
Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene, 1218
 

Dibenzo[a,rst]pentaphene, 720 

Dibenzo[b,def]chrysene, 510 

Dibenzo[b,e]fluoranthene, 446 

Dibenzo[b,f]picene, 956 

Dibenzo[b,g]chrysene, 596 

Dibenzo[b,g]phenanthrene, 272 

Dibenzo[b,ghi]fluoranthene, 260 

Dibenzo[b,ghi]perylene, 554 

Dibenzo[b,h]phenanthrene, 278 

Dibenzo[b,h]pyrene, 508 

Dibenzo[b,j]fluoranthene, 476 

Dibenzo[b,j]plcene, 982 

Dibenzo[b,jk]fluorene, 164 

Dibenzo[b,k]chrysene, 634 

Dibenzo[b,k]fluoranthene, 472 

Dibenzo[b,k]perylene, 736 

Dibenzo[b,l]chrysene, 616 

Dibenzo[b,l]fluoranthene, 462 

Dibenzo[b,m]picene, 1056 

Dibenzo[b,mno]fluoranthene, 258 

Dibenzo[b,n]pentaphene, 1018 

Dibenzo[b,n]perylene, 728 

Dibenzo[b,n]picene, 1040 

Dibenzo[b,p]chrysene, 592 

Dibenzo[b,pqr]perylene, 556 

Dibenzo[b,qr]naphtho[3,2,1,8-defg]chrysene, 826 

Dibenzo[b,s]picene, 986 

Dibenzo[b,tuv]naphtho[2,1-m]picene, 1335 

Dibenzo[b,tuv]picene, 760 

Dibenzo[bc,ef]coronene, 774 

Dibenzo[bc,kl]coronene, 776 

Dibenzo[c,f]tetraphene, 592 

Dibenzo[c,g]chrysene, 584 

Dibenzo[c,g]phenanthrene, 266 

Dibenzo[c,h]pentaphene, 948 

Dibenzo[c,hi]naphtho[3,2,1,8-mnop]chrysene, 786 

Dibenzo[c,i]cyclopenta[a]fluorene, 346 

Dibenzo[c,k]tetraphene, 632 

Dibenzo[c,l]chrysene, 610 

Dibenzo[c,lm]fluorene, 158 

Dibenzo[c,m]pentaphene, 1046 

Dibenzo[c,m]picene, 1064 

Dibenzo[c,m]tetraphene, 614 

Dibenzo[c,mno]chrysene, 500 

1393
 
Dibenzo[c,p]chrysene, 576 

Dibenzo[c,pqr]picene, 756 

Dibenzo[c,rst]pentaphene, 758 

Dibenzo[c,s]picene, 994 

Dibenzo[cd,fg]anthanthrene, 656 

Dibenzo[cd,hi]anthanthrene, 658 

Dibenzo[cd,jk]pyrene, 264 

Dibenzo[cd,k]naphtho[3,2,1,8-pqra]perylene, 1100 

Dibenzo[cd,lm]anthanthrene, 664 

Dibenzo[cd,lm]perylene, 564 

Dibenzo[cd,n]naphtho[3,2,1,8-pqra]perylene, 1108 

Dibenzo[de,ij]naphtho[3,2,1,8,7-rstuv]pentaphene, 1120 

Dibenzo[de,ij]naphtho[7,8,1,2,3-pqrst]pentaphene, 1116 

Dibenzo[de,ij]pentaphene, 724 

Dibenzo[de,kl]pentaphene, 740 

Dibenzo[de,mn]naphthacene, 502 

Dibenzo[de,mn]naphtho[2,1,8-qra]naphthacene, 804 

Dibenzo[de,op]naphthacene, 498 

Dibenzo[de,qr]naphthacene, 492 

Dibenzo[de,qr]pentacene, 738 

Dibenzo[de,qr]tetracene, 492 

Dibenzo[de,st]pentacene, 730 

Dibenzo[de,uv]pentacene, 714 

Dibenzo[de,uv]pentaphene, 718 

Dibenzo[def,mno]chrysene, 264 

Dibenzo[def,mno]cyclopenta[hi]chrysene, 334 

Dibenzo[def,p]chrysene, 486 

Dibenzo[e,ghi]perylene, 556 

Dibenzo[e,l]pyrene, 496 

Dibenzo[ef,hi]naphtho[8,1,2-abc]coronene, 1264 

Dibenzo[ef,no]naphtho[8,1,2-abc]coronene, 1252 

Dibenzo[f,j]naphtho[1,2,3,4-pqr]picene, 1321 

Dibenzo[f,j]picene, 946 

Dibenzo[f,m]tetraphene, 590 

Dibenzo[f,pqr]picene, 708 

Dibenzo[f,s]picene, 910 

Dibenzo[fg,ij]naphtho[2,1,8-uva]pentaphene, 1210 

Dibenzo[fg,ij]naphtho[7,8,1,2,3-pqrst]pentaphene, 1104 

Dibenzo[fg,ij]pentaphene, 728 

Dibenzo[fg,ij]phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene, 1184 

Dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene, 1293 

Dibenzo[fg,op]anthanthrene, 650 

Dibenzo[fg,op]naphthacene, 496 

Dibenzo[fg,qr]pentacene, 736 

Dibenzo[fg,st]hexacene, 1162 

1394
 
Dibenzo[fgh,pqr]trinaphthylene, 1206 

Dibenzo[g,p]chrysene, 570 

Dibenzo[ghi,lm]naphtho[1,8-ab]perylene, 1098 

Dibenzo[ghi,mno]fluoranthene, 128 

Dibenzo[ghi,n]naphtho[8,1,2-bcd]perylene, 1112 

Dibenzo[ghi,pqr]perylene, 340 

Dibenzo[h,rst]pentaphene, 696 

Dibenzo[hi,kl]naphtho[8,1,2-abc]coronene, 1272 

Dibenzo[hi,qr]anthanthrene, 660 

Dibenzo[ij,rst]naphtho[2,1,8,7-defg]pentaphene, 1132 

Dibenzo[ij,rst]phenanthro[9,10,1,2-defg]pentaphene, 1307 

Dibenzo[ijk,tuv]peropyrene, 776 

Dibenzo[j,l]fluoranthene, 448 

Dibenzo[j,lm]naphtho[1,8-ab]perylene, 1210 

Dibenzo[j,lm]phenanthro[5,4,3-abcd]perylene, 1297 

Dibenzo[kl,no]naphtho[8,1,2-abc]coronene, 1266 

Dibenzo[kl,rst]naphtho[2,1,8,7-defg]pentaphene, 1136 

Dibenzo[mn,qr]fluoreno[2,1,9,8,7-defghi]naphthacene, 770 

Dibenzo[pq,uv]pentaphene, 716 

Dibenzo[q,vwx]hexaphene, 1160 

Dibenzo[rs,vwx]naphtho[2,1,8,7-klmn]hexaphene, 1301 

Dicyclopenta[a,c]naphthacene, 348 

Dicyclopenta[a,j]coronene, 766 

Difluorenylene, 570 

Diindeno[1,2,3-cd:1'

,d',3'-jk]pyrene, 646 

Diindeno[1,2,3-de,1'

,2',3'-kl]anthracene, 534 

Dinaphth[1,2-a:1'

,2'-h]anthracene, 976 

Dinaphth[1,2-a:2'

,1'-j]anthracene, 898 

Dinaphth[2,3-a,2'

,3'-c]anthracene, 890 

Dinaphtho[1,2,3-cd,1'

,2',3'-lm]perylene, 1222 

Dinaphtho[1,2,3-cd,3'

,2',1'-lm]perylene, 1226 

Dinaphtho[1,2,3-fg:1'

,2',3'-qr]pentacene, 1327 

Dinaphtho[1,2,3-fg:3'

,2',1'-qr]pentacene, 1321 

Dinaphtho[1,2-b,2'

,1'-n]perylene, 1323 

Dinaphtho[1,2-b:1'

,2'-k]chrysene, 1246 

Dinaphtho[1,8-ab:8'

,1',2',3'-fghi]perylene, 1076 

Dinaphtho[1,8-bc:1'

,8'-mn]picene, 1331 

Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-ijkl]pentaphene, 1134 

Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-opqr]pentacene, 1140 

Dinaphtho[2,1,8,7-defg:2'

,1',8',7'-qrst]pentacene, 1130 

Dinaphtho[2,1,8-cde,2'

,1',8'-lmn]perylene, 1140 

Dinaphtho[2,1,8-fgh:3'

,2',1',8',7'-rstuv]pentaphene, 1088 

Dinaphtho[2,1,8-fgh:7'

,8',1',2',3'-pqrst]pentaphene, 1084 

Dinaphtho[2,1,8-jkl:2'

,1',8'-uva]pentacene, 1226 

Dinaphtho[2,1-a:1'

,2'-l]naphthacene, 1238 

1395
 
Dinaphtho[2,1-a:2'

,1'-j]naphthacene, 1242 

Dinaphtho[2,1-c 1'

,2'-g]phenanthrene, 886 

Dinaphtho[2,3-c:2'

,3'-m]pentaphene, 1341 

Dinaphtho[3,2,1-fg:1'

,2',3'-ij]pentaphene, 1325 

Dinaphtho[3,2,1-fg:3'

,2',1'-qr]pentacene, 1317 

Dinaphtho[8,1,2-abc:2'

,1',8'-efg]coronene, 1262 

Dinaphtho[8,1,2-abc:2'

,1',8'-hij]coronene, 1284 

Dinaphtho[8,1,2-abc:2'

,1',8'-klm]coronene, 1278 

Dinaphtho[8,1,2-abc:2'

,1',8'-nop]coronene, 1250 

Dinaphtho[8,1,2-abc:8'

,1',2'-ghi]coronene, 1270 

Dinaphtho[8,1,2-abc:8'

,1',2'-jkl]coronene, 1286 

Dinaphtho[8,1,2-cde:7'

,8',1',2',3'-pqrst]pentaphene, 1148 

Dinaphtho[8,1,2-lmn:2'

,1',8'-qra]naphthacene, 872 

Diphenanthro[3,4-c:4'

,3'-g]phenanthrene, 1337 

Diphenylene, 26 

Diphenylenemethane, 42 

Fluoranthene, 56 

Fluorantheno[8,9-b]triphenylene, 1150 

Fluorene, 42 

Fluoreno[2,1-a]fluorene, 364 

Fluoreno[2,3-a]fluorene, 360 

Fluoreno[3,2,1,9-defg]chrysene, 540 

Fluoreno[3,2-b]fluorene, 368 

Fluoreno[3,4-b]fluorene, 356 

Fluoreno[4,3,2-de]anthracene, 376 

Fluoreno[4,3-c]fluorene, 358 

Fluoreno[9,1-ab]triphenylene, 666 

γ,γ'

-Dibenzophenanthrene, 266 

Heptacene, 1066 

Heptalene, 32 

Heptaphene, 1018 

Hexabenzobenzene, 340 

Hexacene, 638 

Hexahelicene, 566 

Hexaphene, 620 

homeo-Cerodianthrene, 704 

Idryl, 56 

Indene, 20 

Indeno-2'

,3'-3,4-pyrene, 296 

Indeno[1,2,3-cd]fluoranthene, 250 

Indeno[1,2,3-cd]perylene, 546 

Indeno[1,2,3-cd]pyrene, 248 

1396
 
Indeno[1,2,3-de]naphthacene, 458 

Indeno[1,2,3-fg]naphthacene, 454 

Indeno[1,2,3-hi]chrysene, 468 

Indeno[1,2-a]phenalene, 138 

Indeno[1,7,6,5-cdef]chrysene, 244 

Indeno[1,7-ab]chrysene, 434 

Indeno[1,7-ab]pyrene, 246 

Indeno[1,7-ab]triphenylene, 386 

Indeno[1,7a-a]phenanthrene, 150 

Indeno[2,1-a]phenalene, 136 

Indeno[3,2,1,7-defg]chrysene, 258 

Indeno[4,3,2,1-cdef]chrysene, 260 

Indeno[5,6,7,1-defg]chrysene, 238 

Indeno[5,6,7,1-pqra]perylene, 328 

Indeno[6,7,1,2-defg]naphthacene, 254 

Indeno[7,1,2,3-cdef]chrysene, 260 

Indeno[7,1-ab]naphthacene, 438 

Indeno[7,1-ab]triphenylene, 384 

Indeno[7,1-bc]chrysene, 424 

Isochrysene, 94 

Isochrysofluorene, 78 

Isonaphthofluorene, 82 

lin-Dinaphthanthracene, 288 

lin-Naphthanthrene, 288 

lin-Naphthofluorene, 218 

Naphth[1'

,2':5,6]indeno[1,2,3-cd]pyrene, 778 

Naphth[1,2-a]aceanthrylene, 444 

Naphth[1,2-a]acephenanthrylene, 382 

Naphth[1,2-a]anthracene, 272 

Naphth[1,2-d]acenaphthylene, 146 

Naphth[1,2-e]acephenanthrylene, 476 

Naphth[1,2-j]aceanthrylene, 400 

Naphth[1,2-k]acephenanthrylene, 422 

Naphth[2'

,1':4,5]indeno[1,2,3-cd]pyrene, 782 

Naphth[2,1-a]aceanthrylene, 464 

Naphth[2,1-a]anthracene, 284 

Naphth[2,1-d]acenaphthylene, 150 

Naphth[2,1-e]aceanthrylene, 392 

Naphth[2,1-e]acephenanthrylene, 462 

Naphth[2,1-k]acephenanthrylene, 414 

Naphth[2,1-l]aceanthrylene, 394 

Naphth[2,1-l]acephenanthrylene, 390 

Naphth[2,3-a]aceanthrylene, 456 

1397 
Naphth[2,3-e]acenaphthylene, 152 

Naphth[2,3-e]acephenanthrylene, 472 

Naphth[2,3-l]acephenanthrylene, 404 

Naphthacene, 102 

Naphthaceno[2,1,12,11-opqra]naphthacene, 876 

Naphthaceno[4,5,6,7,8-defghij]naphthacene, 664 

Naphthalene, 24 

Naphthalin, 24 

Naphthanthracene, 98 

Naphthanthrene, 122 

Naphtho(2'

,3':7,8)fluoranthene, 474 

Naphtho(2'

,3':8,9)fluoranthene, 484 

Naphtho-(2'

3':4,5)pyrene, 492 

Naphtho-2'

,3',1,2-anthracene, 278 

Naphtho-2'

,3',1,2-phenanthrene, 284 

Naphtho-2'

,3',2,3-phenanthrene, 280 

Naphtho-2'

,3',3,4-phenanthrene, 272 

Naphtho[1,2,3,4-def]chrysene, 490 

Naphtho[1,2,3,4-ghi]fluoranthene, 258 

Naphtho[1,2,3,4-ghi]perylene, 550 

Naphtho[1,2,3,4-rst]pentaphene, 704 

Naphtho[1,2-a]coronene, 1102 

Naphtho[1,2-a]fluoranthene, 452 

Naphtho[1,2-a]naphthacene, 604 

Naphtho[1,2-a]pentacene, 984 

Naphtho[1,2-a]pentaphene, 920 

Naphtho[1,2-a]pyrene, 500 

Naphtho[1,2-a]tetracene, 604 

Naphtho[1,2-a]tetraphene, 572 

Naphtho[1,2-b]chrysene, 632 

Naphtho[1,2-b]fluoranthene, 468 

Naphtho[1,2-b]perylene, 702 

Naphtho[1,2-b]picene, 998 

Naphtho[1,2-b]triphenylene, 590 

Naphtho[1,2-c]chrysene, 612 

Naphtho[1,2-c]pentaphene, 1048 

Naphtho[1,2-e]pyrene, 494 

Naphtho[1,2-f]picene, 928 

Naphtho[1,2-g]chrysene, 574 

Naphtho[1,2-h]pentaphene, 892 

Naphtho[1,2-j]fluoranthene, 460 

Naphtho[1,2-k]fluoranthene, 480 

Naphtho[1,8,7,6-cdef]fluorene, 88 

Naphtho[2'

,3':2,3]fluoranthene, 478 

Naphtho[2'

.1',1.2]tetracene, 630 

1398 
Naphtho[2'

.3',1.2]pyrene, 504 

Naphtho[2,1,8-def]picene, 726 

Naphtho[2,1,8-fgh]pentaphene, 700 

Naphtho[2,1,8-hij]anthanthrene, 662 

Naphtho[2,1,8-qra]naphthacene, 504 

Naphtho[2,1,8-uva]pentacene, 750 

Naphtho[2,1,8-uva]pentaphene, 722 

Naphtho[2,1,8-yza]hexacene, 1164 

Naphtho[2,1-a]fluoranthene, 466 

Naphtho[2,1-a]naphthacene, 630 

Naphtho[2,1-a]pentaphene, 990 

Naphtho[2,1-a]picene, 1008 

Naphtho[2,1-a]pyrene, 506 

Naphtho[2,1-a]tetraphene, 594 

Naphtho[2,1-b]chrysene, 614 

Naphtho[2,1-b]fluoranthene, 470 

Naphtho[2,1-b]perylene, 732 

Naphtho[2,1-b]picene, 1054 

Naphtho[2,1-c:7,8-c'

]diphenanthrene, 1228 

Naphtho[2,1-c]chrysene, 580 

Naphtho[2,1-c]pentaphene, 1008 

Naphtho[2,1-c]picene, 1010 

Naphtho[2,1-c]tetraphene, 616 

Naphtho[2,1-j]fluoranthene, 482 

Naphtho[2,3-a]coronene, 1122 

Naphtho[2,3-a]fluoranthene, 458 

Naphtho[2,3-a]pentaphene, 942 

Naphtho[2,3-a]picene, 940 

Naphtho[2,3-a]pyrene, 504 

Naphtho[2,3-a]tetraphene, 578 

Naphtho[2,3-b]fluoranthene, 478 

Naphtho[2,3-b]picene, 1038 

Naphtho[2,3-b]pyrene, 504 

Naphtho[2,3-c]chrysene, 594 

Naphtho[2,3-c]pentaphene, 1044 

Naphtho[2,3-e]pyrene, 492 

Naphtho[2,3-g]chrysene, 570 

Naphtho[2,3-h]pentaphene, 890 

Naphtho[2,3-j]fluoranthene, 474 

Naphtho[2,3-k]fluoranthene, 484 

Naphtho[2,3-s]picene, 896 

Naphtho[3'

,4':3,4]pyrene, 506 

Naphtho[3,2,1,8,7-defgh]pyranthrene, 1196 

Naphtho[3,2,1,8,7-vwxyz]hexaphene, 858 

Naphtho[3,2,1-jk]fluorene, 158 

1399
 
Naphtho[4,5,6-abc]aceanthrylene, 256 

Naphtho[5,4,3-abc]coronene, 774 

Naphtho[7,8,1,2,3-pqrst]pentaphene, 560 

Naphtho[7,8,1,2,3-tuvwx]hexaphene, 866 

Naphtho[8,1,2-abc]coronene, 774 

Naphtho[8,1,2-bcd]perylene, 558 

Naphtho[8,1,2-cde]naphthacene, 504 

Naphtho[8,1,2-cde]pentaphene, 754 

Naphtho[8,1,2-efg]anthanthrene, 652 

Naphtho[8,1,2-ghi]chrysene, 494 

Naphtho[b'

,b]chrysene, 630 

Naphthobenzanthrene, 234 

Nonacene, 1345 

o-Biphenylenemethane, 42 

o-Biphenylmethane, 42 

o-meso-Benzodianthrene, 672 

o-Phenylenepyrene, 248 

Octacene, 1248 

Ovalene, 1068 

p-meso-Benzodianthrene, 698 

Paranaphthalene, 50 

Pentacene, 288 

Pentalene, 18 

Pentaleno[1,2-b:4,5-b'

]dinaphthalene, 366 

Pentaphene, 278 

peri-Dinaphthalene, 168 

peri-Naphthacenonaphthacene, 664 

peri-Pentacenopentacene, 1198 

peri-Pyrene-1,10(CH2)-indene, 120 

Perinaphthene, 46 

Peropyrene, 564 

Perylene, 168 

Perylo[3,2,1,12-pqrab]perylene, 1186 

Phenalene, 46 

Phenaleno[12,3,4-ghij]perylene, 652 

Phenalin, 46 

Phenanthrene, 48 

Phenanthrin, 48 

Phenanthrindene, 64 

Phenanthro[1,10,9,8-opqra]perylene, 650 

Phenanthro[1,2,3,4-def]chrysene, 674 

Phenanthro[1,2,3,4-ghi]perylene, 808 

Phenanthro[1,2-a]naphthacene, 968 

1400
 
Phenanthro[1,2-b]chrysene, 1062 

Phenanthro[1,2-b]triphenylene, 970 

Phenanthro[10,1,2,3-cdef]fluorene, 252 

Phenanthro[10,1,2-abc]coronene, 1190 

Phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene, 662 

Phenanthro[2,1,10,9,8,7-tuvwxyz]hexaphene, 1146 

Phenanthro[2,1-b]chrysene, 1030 

Phenanthro[2,1-f]picene, 1230 

Phenanthro[2,3,4,5-tuvab]picene, 864 

Phenanthro[2,3-c]chrysene, 924 

Phenanthro[2,3-g]chrysene, 914 

Phenanthro[3,2-b]chrysene, 1052 

Phenanthro[3,2-g]chrysene, 896 

Phenanthro[3,4-a]anthracene, 616 

Phenanthro[3,4-a]naphthacene, 1032 

Phenanthro[3,4-b]chrysene, 942 

Phenanthro[3,4-b]triphenylene, 930 

Phenanthro[3,4-c]chrysene, 912 

Phenanthro[3,4-c]phenanthrene, 566 

Phenanthro[4,3,2,1-def]chrysene, 710 

Phenanthro[4,3-a]anthracene, 572 

Phenanthro[4,3-b]chrysene, 1002 

Phenanthro[5,4,3,2-abcde]perylene, 656 

Phenanthro[9,10,1,2,3-pqrst]pentaphene, 794 

Phenanthro[9,10,1-qra]naphthacene, 694 

Phenanthro[9,10-a]naphthacene, 990 

Phenanthro[9,10-b]chrysene, 970 

Phenanthro[9,10-b]triphenylene, 906 

Phene, 16 

Picene, 286 

Pleiadene, 92 

Pyranthrene, 860 

Pyren, 62 

Pyrene, 62 

Pyrenindene, 126 

Pyreno[1,10,9-abc]coronene, 1276 

Pyreno[10,1,2-abc]coronene, 1280 

Pyreno[2,1-b]picene, 1333 

Pyreno[5,4,3,2,1-pqrst]pentaphene, 1086 

Rubicene, 534 

s-Indacene, 30 

Terrylene, 868 

Tetrabenz[a,c,h,j]anthracene, 906 

1401
 
Tetrabenzo[a,c,hi,mn]naphthacene, 1156 

Tetrabenzo[a,c,hi,qr]pentacene, 1329 

Tetrabenzo[a,c,j,l]naphthacene, 1234 

Tetrabenzo[a,c,l,n]pentacene, 1339 

Tetrabenzo[a,cd,f,lm]perylene, 1204 

Tetrabenzo[a,cd,j,lm]perylene, 1208 

Tetrabenzo[a,e,j,o]perylene, 1313 

Tetrabenzo[a,f,j,o]perylene, 1317 

Tetrabenzo[a,f,k,n]perylene, 1311 

Tetrabenzo[bc,ef,hi,kl]coronene, 1260 

Tetrabenzo[bc,ef,kl,no]coronene, 1256 

Tetrabenzo[de,h,kl,rst]pentaphene, 1212 

Tetrabenzo[de,hi,mn,qr]naphthacene, 798 

Tetrabenzo[de,hi,op,st]pentacene, 1216 

Tetrabenzo[de,jk,op,uv]pentacene, 1214 

Tetrabenzocyclooctatetraene, 512 

Tetracene, 102 

Tetrahelicene, 96 

Tetraphene, 98 

Tetraphenylene, 512 

Tribenz[a,c,h]anthracene, 590 

Tribenzo[a,c,j]naphthacene, 952 

Tribenzo[a,cd,lm]perylene, 808 

Tribenzo[a,e,ghi]perylene, 782 

Tribenzo[a,ef,hi]coronene, 1174 

Tribenzo[a,ef,no]coronene, 1172 

Tribenzo[a,f,j]perylene, 1154 

Tribenzo[a,ghi,k]perylene, 820 

Tribenzo[a,hi,kl]coronene, 1180 

Tribenzo[a,hi,mn]naphthacene, 712 

Tribenzo[a,i,l]pyrene, 704 

Tribenzo[b,def,p]chrysene, 692 

Tribenzo[b,e,ghi]perylene, 790 

Tribenzo[b,g,k]chrysene, 972 

Tribenzo[b,g,l]chrysene, 934 

Tribenzo[b,g,p]chrysene, 908 

Tribenzo[b,n,pqr]perylene, 846 

Tribenzo[c,g,mno]chrysene, 682 

Tribenzo[de,ij,rst]pentaphene, 852 

Tribenzo[de,kl,rst]pentaphene, 868 

Tribenzo[fgh,pqr,za1b1]trinaphthylene, 1295 

Tribenzo[jk,qr,uv]naphtho[2,1,8,7-defg]pentacene, 1299 

Tribenzobicyclo[2.2.2]octatriene, 174 

Triindeno[2,3:2'

,3':2”,3”]benzene, 646 

Trinaphthylene, 890 

1402
 
Trinaphthylenebenzene, 1291
 

Triphenylene, 94
 

Triptycene, 174
 

Truxene, 646
 

vic-diperi-Dibenzocoronene, 774
 

Zethrene, 502
 

1403
 
1404
 
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