ELEMENTS

C H O N AR

END

SPECIES

H2 H O O2 OH H2O HO2 H2O2

C CH CH2 CH2\* CH3 CH4 CO CO2

HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3

C2H4 C2H5 C2H6 HCCO CH2CO HCCOH

!

AR N2

CH2CHO

C3H3 CH3CHO !C2H3CHO

C3H2 C4H2

C5H2(L) C5H3 C5H3(L) C5H4 C5H4(L)

C6H2 C6H C6H3 C6H4 C4H !

BENZYNE C6H5(L) C6H813 C6H814 C6H4OH !

C6H5OCH3 C6H5OC6H5 !

CH2CHCCH HCCHCCH H2CCCCH C6H5 C6H6 C6H5O

CH2CHCHCH CH2CHCCH2

H2C4O CH2CHCHCH2 !CH3OH !CH2CHO

C-C5H5 C-C5H5O C-C5H6 C6H5OH C-C5H4OH C-C5H4O

C5H5(L) !

C4H10 pC4H9 sC4H9 C4H8-1 C4H8-2

I-C4H7 !C4H7

C4H71-3 C4H72

C3H6 aC3H5 pC3H5

sC3H5 CH2CHCHO pC3H4 aC3H4 CH3CO C6H5CH2 C6H5CH3

CH2CHCO CH3CHCO

!CH3CHO

CHOCHO

C3H8 iC3H7 nC3H7 CH3CHCCH2 CH3CCCH2

!

CH3CHCHCHO CH2CHCHCHO

C4H612 C4H6-2 CH3CHCHCO

!C2H3CHO

! \*\*\*\*\*\*

C6H5C2H5 C10H10 C10H9

C6H4C2H3 C6H4C2H C6H5C2H3 C6H5C2H

C6H3O3

!C10H7O C10H7OH

C10H7O-1 C10H7O-2 C10H7OH-1 C10H7OH-2

INDENE INDENE\*

! indene indenyl

A2CH2-1 A2CH2-2 A2CH3-1 A2CH3-2

!C10H7CH2 C10H7CH3

C6H5CHO C6H5CO HOC6H4CH3 C6H5CH2OH

C10H8 ! C10H7

C10H7\*1

C10H7\*2

A2T1 A2T2 ! Napththyne

A21C6H4 A22C6H4

A2C2H-1 !C10H7CCH

A2C2H-2

A2VINP !C10H7CCH2

A2C2H3-2 !C10H7C2H3

A2C2H-2\*1 A2C2H-1\*2 A2C2H-2\*3 !C10H6CCH

BIPHEN BIPHENH

A2R5 A2R5\*1 A2R5\*3 A2R5\*4 A2R5\*5 HA2R5

!acenphthln

A2R5H2 A2R5T

A2R5YNE1 A2R5YNE3 A2R5YNE4 A2R5YNE5

A2R5YN4\*5 A2R5YN5\*4 A2R5R5

! phnthrn

A3 A3\*1 A3\*2 A3\*4 A3\*9 !phnthryl-1 phnthryl-9 A3\*S2

A3L A3L\*1 A3L\*2 A3L\*9 !A3L\*P A3L\*S

!ACEPHENANTHRYLENE

A3R5 !ACEPHA

A3R5\*7 A3R5\*10

A3LR5 A2R5YN3\*4 A2R5YN4\*3 A3LR5\*S

CHRYSEN CHRYSEN\*1 CHRYSEN\*4 CHRYSEN\*5

A3C2H-1 A3C2H-1\*P A3C2H-2

A3LC2H-2P A3C2H-2\*S

bz(a)ndene bz(a)ndnyl

A4 A4\*1 A4\*4 A4\*12

A4L A4L\*S

A3LC2H-1 A3LC2H-1P A3LC2H-2 A3LC2H-2S

A3CH2R A3CH2 A3CH3

!hc4-p(def)pthn hc4-p(def)pthyl

CH3indene CH3indenyl

CH3phnthrn

FLUORENE

BENZNAP BENZNAP\*P

C17H12

BENZYLB BENZYLB\*

A2C6H5-2

FLTHN !FLUORANTHENE

A2R5YN1\*2

FLTHN\*7 !FLTHN-

FLTHN\*1 FLTHN\*3

CPCDFLTH !FLTHNR

CPCDFLT\*S !FLTHNR\*S

BGHIFR BGHIFR\*S

COR1

BGHIF BGHIF-

PYRENE PYRENE\*1 PYRENE\*2 PYRENE\*4

!PYRENE\*1 !PYRENE\*S1 !PYRENE\*S2 !PYRENE\*P

PYC2H-1 !PYRYNEP

PYC2H-2 PYC2H-4 PYC2H-1\*P PYC2H-2\*S PYC2H-4\*S

CPCDPYR CPCDPYR\*S

DCPCDFG

PERYLEN !Perylene

PERYLEN\*S

OC6H4O2 PC6H4O2 C6H3O2 ! mitOC6H4O

C6H5CH !

OC6H4CH3

CH3C6H4CH3

CH3CHCCH CH3CH2CCH CH3C6H4CH2

CH3C6H4C2H3 CH3C6H4C2H5

C-2\*4C6H6O C-C5H7 l-C5H8 l-C5H7

C10H7C2H5 C6H5CCO

C6H5CHCH C6H5CCH2

fluoryl

H2CCCCH2 CHCHCHO HCCCHO HCCCO

phnthroxy-1 phnthroxy-9 phnthrol-1 phnthrol-9

biphenyl

fulvene fulvenyl

ch3cy24pd ch3cy24pd1 ch3dcy24pd

cyc6h7

C12H9

FLTHNCH2 FLTHNCH3 FLTHNC2H

BGHIFCH2 BGHIFCH3 BGHIFC2H

BBFLUOR !+

BBFLUOR\*S

BKFLUOR !+

BAPYR BAPYR\*S !+

ANTHAN ANTHAN\*S !+

BEPYREN BEPYREN\*S !+

BGHIPER BGHIPE\*S1 !+

CPBPER !+

CORONEN

INPYR !+

COR COR- !+

CORCH3 CORCH2

COR1- !+

COR2 COR2- !+

COR3 COR3- !+

COR4 COR4- !+

HB

!

C3H4CY

CH3OCH3 CH3OCH2

CH3COCH3 C2H5CHO C2H5CO

C6H5C3H2

!

!C5H9

C5H91-3

C5H10-1 !C5H11-1

C3H5O

C6H13-1 C6H12-1 C6H111-3 !C6H11 1-c6h11-3

nC7H16

! \*\*\*\*\*

!

cor- !-

corC2H !-

!

corC2H\*

corC2H)2

cor1-

cor2

cor1

cor1C2H

cor2C2H

cor2-

oval

corCH3

corCH3\*

PYRENECH3

PYRENECH3\*

BAPYRC6H5

BAPYRC6)2

BAPYRC6)2\*

BAPYRC6)3

BAPYRC6)3\*

BAPYRC6)4

BAPYRC6)4\*

CHRYSENC6H5

CHRYSENC6)2

CHRYSENC6)2\*

A3C6H5

! \*\*\*\*\*\*\*\*\*\*\*\*

! N-species

CH3NO2 CH3ONO CH2NO2 N2O4 NO3 CH3NO

N2O3 CH3ONO2 HNO2 HNO3

N NH

NH2 NH3 NNH NO NO2 N2O HNO CN

HCN H2CN HCNN HCNO HOCN HNCO NCO

END

!

REACTIONS

2O+M\<=\>O2+M 1.200E+17 -1.000 .00

H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/
.83/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

O+H+M\<=\>OH+M 5.000E+17 -1.000 .00

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

O+H2\<=\>H+OH 3.870E+04 2.700 6260.00

O+HO2\<=\>OH+O2 2.000E+13 .000 .00

O+H2O2\<=\>OH+HO2 9.630E+06 2.000 4000.00

O+CH\<=\>H+CO 5.700E+13 .000 .00

O+CH2\<=\>H+HCO 8.000E+13 .000 .00

O+CH2\*\<=\>H2+CO 1.500E+13 .000 .00

O+CH2\*\<=\>H+HCO 1.500E+13 .000 .00

O+CH3\<=\>H+CH2O 5.060E+13 .000 .00

O+CH4\<=\>OH+CH3 1.020E+09 1.500 8600.00

O+CO(+M)\<=\>CO2(+M) 1.800E+10 .000 2385.00

LOW/ 6.020E+14 .000 3000.00/

H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/
.50/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

O+HCO\<=\>OH+CO 3.000E+13 .000 .00

O+HCO\<=\>H+CO2 3.000E+13 .000 .00

O+CH2O\<=\>OH+HCO 3.900E+13 .000 3540.00

O+CH2OH\<=\>OH+CH2O 1.000E+13 .000 .00

O+CH3O\<=\>OH+CH2O 1.000E+13 .000 .00

O+CH3OH\<=\>OH+CH2OH 3.880E+05 2.500 3100.00

O+CH3OH\<=\>OH+CH3O 1.300E+05 2.500 5000.00

O+C2H\<=\>CH+CO 5.000E+13 .000 .00

O+C2H2\<=\>H+HCCO 1.350E+07 2.000 1900.00

O+C2H2\<=\>OH+C2H 4.600E+19 -1.410 28950.00

O+C2H2\<=\>CO+CH2 6.940E+06 2.000 1900.00

O+C2H3\<=\>H+CH2CO 3.000E+13 .000 .00

O+C2H4\<=\>CH3+HCO 2.500E+07 1.830 220.00 ! k_opt=2\*ko

O+C2H5\<=\>CH3+CH2O 2.240E+13 .000 .00

O+C2H6\<=\>OH+C2H5 8.980E+07 1.920 5690.00

O+HCCO\<=\>H+2CO 1.000E+14 .000 .00

O+CH2CO\<=\>OH+HCCO 1.000E+13 .000 8000.00

O+CH2CO\<=\>CH2+CO2 1.750E+12 .000 1350.00

O2+CO\<=\>O+CO2 2.500E+12 .000 47800.00

O2+CH2O\<=\>HO2+HCO 1.000E+14 .000 40000.00

H+O2+M\<=\>HO2+M 2.800E+18 -.860 .00

O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+2O2\<=\>HO2+O2 2.080E+19 -1.240 .00

H+O2+H2O\<=\>HO2+H2O 11.26E+18 -.760 .00

H+O2+N2\<=\>HO2+N2 2.600E+19 -1.240 .00

H+O2+AR\<=\>HO2+AR 7.000E+17 -.800 .00

H+O2\<=\>O+OH 2.650E+16 -.6707 17041.00

2H+M\<=\>H2+M 1.000E+18 -1.000 .00

H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

2H+H2\<=\>2H2 9.000E+16 -.600 .00

2H+H2O\<=\>H2+H2O 6.000E+19 -1.250 .00

2H+CO2\<=\>H2+CO2 5.500E+20 -2.000 .00

H+OH+M\<=\>H2O+M 2.200E+22 -2.000 .00

H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+HO2\<=\>O+H2O 3.970E+12 .000 671.00

H+HO2\<=\>O2+H2 7.750E+13 .000 1068.00 ! k_opt=1.73\*ko

H+HO2\<=\>2OH 0.420E+14 .000 635.00 ! k_opt=0.5\*ko

H+H2O2\<=\>HO2+H2 1.210E+07 2.000 5200.00

H+H2O2\<=\>OH+H2O 1.000E+13 .000 3600.00

H+CH\<=\>C+H2 1.650E+14 .000 .00

H+CH2(+M)\<=\>CH3(+M) 6.000E+14 .000 .00

LOW / 1.040E+26 -2.760 1600.00/

TROE/ .5620 91.00 5836.00 8552.00/

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+CH2\*\<=\>CH+H2 3.000E+13 .000 .00

H+CH3(+M)\<=\>CH4(+M) 13.90E+15 -.534 536.00

LOW / 2.620E+33 -4.760 2440.00/

TROE/ .7830 74.00 2941.00 6964.00 /

H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+CH4\<=\>CH3+H2 6.600E+08 1.620 10840.00

H+HCO(+M)\<=\>CH2O(+M) 1.090E+12 .480 -260.00

LOW / 2.470E+24 -2.570 425.00/

TROE/ .7824 271.00 2755.00 6570.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+HCO\<=\>H2+CO 7.340E+13 .000 .00

H+CH2O(+M)\<=\>CH2OH(+M) 5.400E+11 .454 3600.00

LOW / 1.270E+32 -4.820 6530.00/

TROE/ .7187 103.00 1291.00 4160.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+CH2O(+M)\<=\>CH3O(+M) 5.400E+11 .454 2600.00

LOW / 2.200E+30 -4.800 5560.00/

TROE/ .7580 94.00 1555.00 4200.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+CH2O\<=\>HCO+H2 5.740E+07 1.900 2742.00

H+CH2OH(+M)\<=\>CH3OH(+M) 1.055E+12 .500 86.00

LOW / 4.360E+31 -4.650 5080.00/

TROE/ .600 100.00 90000.0 10000.0 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+CH2OH\<=\>H2+CH2O 2.000E+13 .000 .00

H+CH2OH\<=\>OH+CH3 1.650E+11 .650 -284.00

H+CH2OH\<=\>CH2\*+H2O 3.280E+13 -.090 610.00

H+CH3O(+M)\<=\>CH3OH(+M) 2.430E+12 .515 50.00

LOW / 4.660E+41 -7.440 14080.0/

TROE/ .700 100.00 90000.0 10000.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+CH3O\<=\>H+CH2OH 4.150E+07 1.630 1924.00

H+CH3O\<=\>H2+CH2O 2.000E+13 .000 .00

H+CH3O\<=\>OH+CH3 1.500E+12 .500 -110.00

H+CH3O\<=\>CH2\*+H2O 2.620E+14 -.230 1070.00

H+CH3OH\<=\>CH2OH+H2 1.700E+07 2.100 4870.00

H+CH3OH\<=\>CH3O+H2 4.200E+06 2.100 4870.00

H+C2H(+M)\<=\>C2H2(+M) 1.000E+17 -1.000 .00

LOW / 3.750E+33 -4.800 1900.00/

TROE/ .6464 132.00 1315.00 5566.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+C2H2(+M)\<=\>C2H3(+M) 5.600E+12 .000 2400.00

LOW / 3.800E+40 -7.270 7220.00/

TROE/ .7507 98.50 1302.00 4167.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+C2H3(+M)\<=\>C2H4(+M) 6.080E+12 .270 280.00

LOW / 1.400E+30 -3.860 3320.00/

TROE/ .7820 207.50 2663.00 6095.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+C2H3\<=\>H2+C2H2 3.030E+13 .000 .00 ! k_opt=1.01\*ko

H+C2H4(+M)\<=\>C2H5(+M) 0.783E+12 .454 1820.00 ! k_opt=1.45\*ko

LOW / 0.600E+42 -7.620 6970.00/

TROE/ .9753 210.00 984.00 4374.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+C2H4\<=\>C2H3+H2 1.325E+06 2.530 12240.00

H+C2H5(+M)\<=\>C2H6(+M) 5.210E+17 -.990 1580.00

LOW / 1.990E+41 -7.080 6685.00/

TROE/ .8422 125.00 2219.00 6882.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

H+C2H5\<=\>H2+C2H4 2.000E+12 .000 .00

H+C2H6\<=\>C2H5+H2 1.150E+08 1.900 7530.00

H+HCCO\<=\>CH2\*+CO 1.000E+14 .000 .00

H+CH2CO\<=\>HCCO+H2 5.000E+13 .000 8000.00

H+CH2CO\<=\>CH3+CO 1.130E+13 .000 3428.00

H+HCCOH\<=\>H+CH2CO 1.000E+13 .000 .00

H2+CO(+M)\<=\>CH2O(+M) 4.300E+07 1.500 79600.00

LOW / 5.070E+27 -3.420 84350.00/

TROE/ .9320 197.00 1540.00 10300.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

OH+H2\<=\>H+H2O 2.160E+08 1.510 3430.00

2OH(+M)\<=\>H2O2(+M) 7.400E+13 -.370 .00

LOW / 2.300E+18 -.900 -1700.00/

TROE/ .7346 94.00 1756.00 5182.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

2OH\<=\>O+H2O 3.570E+04 2.400 -2110.00

OH+HO2\<=\>O2+H2O 1.450E+13 .000 -500.00

DUPLICATE

OH+H2O2\<=\>HO2+H2O 2.000E+12 .000 427.00

DUPLICATE

OH+H2O2\<=\>HO2+H2O 1.700E+18 .000 29410.00

DUPLICATE

OH+C\<=\>H+CO 5.000E+13 .000 .00

OH+CH\<=\>H+HCO 3.000E+13 .000 .00

OH+CH2\<=\>H+CH2O 2.000E+13 .000 .00

OH+CH2\<=\>CH+H2O 1.130E+07 2.000 3000.00

OH+CH2\*\<=\>H+CH2O 3.000E+13 .000 .00

OH+CH3(+M)\<=\>CH3OH(+M) 2.790E+18 -1.430 1330.00

LOW / 4.000E+36 -5.920 3140.00/

TROE/ .4120 195.0 5900.00 6394.00/

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

OH+CH3\<=\>CH2+H2O 5.600E+07 1.600 5420.00

OH+CH3\<=\>CH2\*+H2O 6.440E+17 -1.340 1417.00

OH+CH4\<=\>CH3+H2O 1.000E+08 1.600 3120.00

OH+CO\<=\>H+CO2 4.760E+07 1.228 70.00

OH+HCO\<=\>H2O+CO 5.000E+13 .000 .00

OH+CH2O\<=\>HCO+H2O 3.430E+09 1.180 -447.00

OH+CH2OH\<=\>H2O+CH2O 5.000E+12 .000 .00

OH+CH3O\<=\>H2O+CH2O 5.000E+12 .000 .00

OH+CH3OH\<=\>CH2OH+H2O 1.440E+06 2.000 -840.00

OH+CH3OH\<=\>CH3O+H2O 6.300E+06 2.000 1500.00

OH+C2H\<=\>H+HCCO 2.000E+13 .000 .00

OH+C2H2\<=\>H+CH2CO 2.180E-04 4.500 -1000.00

OH+C2H2\<=\>H+HCCOH 5.040E+05 2.300 13500.00

OH+C2H2\<=\>C2H+H2O 3.370E+07 2.000 14000.00

OH+C2H2\<=\>CH3+CO 4.830E-04 4.000 -2000.00

OH+C2H3\<=\>H2O+C2H2 5.000E+12 .000 .00

OH+C2H4\<=\>C2H3+H2O 1.800E+06 2.000 2500.00 ! k_opt=0.5\*ko

OH+C2H6\<=\>C2H5+H2O 3.540E+06 2.120 870.00

OH+CH2CO\<=\>HCCO+H2O 7.500E+12 .000 2000.00

2HO2\<=\>O2+H2O2 1.300E+11 .000 -1630.00

DUPLICATE

2HO2\<=\>O2+H2O2 4.200E+14 .000 12000.00

DUPLICATE

HO2+CH2\<=\>OH+CH2O 2.000E+13 .000 .00

HO2+CH3\<=\>O2+CH4 1.000E+12 .000 .00

HO2+CH3\<=\>OH+CH3O 2.870E+13 .000 .00 ! k_opt=0.76\*ko

HO2+CO\<=\>OH+CO2 1.500E+14 .000 23600.00

HO2+CH2O\<=\>HCO+H2O2 5.600E+06 2.000 12000.00

C+O2\<=\>O+CO 5.800E+13 .000 576.00

C+CH2\<=\>H+C2H 5.000E+13 .000 .00

C+CH3\<=\>H+C2H2 5.000E+13 .000 .00

CH+O2\<=\>O+HCO 6.710E+13 .000 .00

CH+H2\<=\>H+CH2 1.080E+14 .000 3110.00

CH+H2O\<=\>H+CH2O 5.710E+12 .000 -755.00

CH+CH2\<=\>H+C2H2 4.000E+13 .000 .00

CH+CH3\<=\>H+C2H3 3.000E+13 .000 .00

CH+CH4\<=\>H+C2H4 6.000E+13 .000 .00

CH+CO(+M)\<=\>HCCO(+M) 5.000E+13 .000 .00

LOW / 2.690E+28 -3.740 1936.00/

TROE/ .5757 237.00 1652.00 5069.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

CH+CO2\<=\>HCO+CO 1.900E+14 .000 15792.00

CH+CH2O\<=\>H+CH2CO 9.460E+13 .000 -515.00

CH+HCCO\<=\>CO+C2H2 5.000E+13 .000 .00

CH2+O2=\>OH+H+CO 5.000E+12 .000 1500.00

CH2+H2\<=\>H+CH3 5.000E+05 2.000 7230.00

2CH2\<=\>H2+C2H2 1.600E+15 .000 11944.00

CH2+CH3\<=\>H+C2H4 4.000E+13 .000 .00

CH2+CH4\<=\>2CH3 2.460E+06 2.000 8270.00

CH2+CO(+M)\<=\>CH2CO(+M) 8.100E+11 .500 4510.00

LOW / 2.690E+33 -5.110 7095.00/

TROE/ .5907 275.00 1226.00 5185.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

CH2+HCCO\<=\>C2H3+CO 3.000E+13 .000 .00

CH2\*+N2\<=\>CH2+N2 1.500E+13 .000 600.00

CH2\*+AR\<=\>CH2+AR 9.000E+12 .000 600.00

CH2\*+O2\<=\>H+OH+CO 2.800E+13 .000 .00

CH2\*+O2\<=\>CO+H2O 1.200E+13 .000 .00

CH2\*+H2\<=\>CH3+H 7.000E+13 .000 .00

CH2\*+H2O(+M)\<=\>CH3OH(+M) 4.820E+17 -1.160 1145.00

LOW / 1.880E+38 -6.360 5040.00/

TROE/ .6027 208.00 3922.00 10180.0 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

CH2\*+H2O\<=\>CH2+H2O 3.000E+13 .000 .00

CH2\*+CH3\<=\>H+C2H4 1.200E+13 .000 -570.00

CH2\*+CH4\<=\>2CH3 1.600E+13 .000 -570.00

CH2\*+CO\<=\>CH2+CO 9.000E+12 .000 .00

CH2\*+CO2\<=\>CH2+CO2 7.000E+12 .000 .00

CH2\*+CO2\<=\>CO+CH2O 1.400E+13 .000 .00

CH2\*+C2H6\<=\>CH3+C2H5 4.000E+13 .000 -550.00

CH3+O2\<=\>O+CH3O 3.560E+13 .000 30480.00

CH3+O2\<=\>OH+CH2O 2.310E+12 .000 20315.00

CH3+H2O2\<=\>HO2+CH4 2.450E+04 2.470 5180.00

2CH3(+M)\<=\>C2H6(+M) 6.770E+16 -1.180 654.00

LOW / 3.400E+41 -7.030 2762.00/

TROE/ .6190 73.20 1180.00 9999.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

2CH3\<=\>H+C2H5 6.840E+12 .100 10600.00

CH3+HCO\<=\>CH4+CO 2.648E+13 .000 .00

CH3+CH2O\<=\>HCO+CH4 3.320E+03 2.810 5860.00

CH3+CH3OH\<=\>CH2OH+CH4 3.000E+07 1.500 9940.00

CH3+CH3OH\<=\>CH3O+CH4 1.000E+07 1.500 9940.00

CH3+C2H4\<=\>C2H3+CH4 2.270E+05 2.000 9200.00

CH3+C2H6\<=\>C2H5+CH4 6.140E+06 1.740 10450.00

HCO+H2O\<=\>H+CO+H2O 1.500E+18 -1.000 17000.00

HCO+M\<=\>H+CO+M 1.870E+17 -1.000 17000.00

H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/

HCO+O2\<=\>HO2+CO 13.45E+12 .000 400.00

CH2OH+O2\<=\>HO2+CH2O 1.800E+13 .000 900.00

CH3O+O2\<=\>HO2+CH2O 4.280E-13 7.600 -3530.00

C2H+O2\<=\>HCO+CO 1.000E+13 .000 -755.00

C2H+H2\<=\>H+C2H2 5.680E+10 0.900 1993.00

C2H3+O2\<=\>HCO+CH2O 4.580E+16 -1.390 1015.00

C2H4(+M)\<=\>H2+C2H2(+M) 8.000E+12 .440 86770.00

LOW / 1.580E+51 -9.300 97800.00/

TROE/ .7345 180.00 1035.00 5417.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

C2H5+O2\<=\>HO2+C2H4 8.400E+11 .000 3875.00

HCCO+O2\<=\>OH+2CO 3.200E+12 .000 854.00

2HCCO\<=\>2CO+C2H2 1.000E+13 .000 .00

O+CH3=\>H+H2+CO 3.370E+13 .000 .00

O+C2H4\<=\>H+CH2CHO 3.350E+06 1.830 220.00 ! k_opt=0.5\*ko

O+C2H5\<=\>H+CH3CHO 1.096E+14 .000 .00

OH+HO2\<=\>O2+H2O 0.500E+16 .000 17330.00

DUPLICATE

OH+CH3=\>H2+CH2O 8.000E+09 .500 -1755.00

CH+H2(+M)\<=\>CH3(+M) 1.970E+12 .430 -370.00

LOW/ 4.820E+25 -2.80 590.0 /

TROE/ .578 122.0 2535.0 9365.0 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

CH2+O2=\>2H+CO2 5.800E+12 .000 1500.00

CH2+O2\<=\>O+CH2O 2.400E+12 .000 1500.00

CH2+CH2=\>2H+C2H2 2.000E+14 .000 10989.00

CH2\*+H2O=\>H2+CH2O 6.820E+10 .250 -935.00

C2H3+O2\<=\>O+CH2CHO 1.212E+11 .290 11.00 ! k_opt=0.4\*ko

C2H3+O2\<=\>HO2+C2H2 1.337E+06 1.610 -384.00

O+CH3CHO\<=\>OH+CH2CHO 2.920E+12 .000 1808.00

O+CH3CHO=\>OH+CH3+CO 2.920E+12 .000 1808.00

O2+CH3CHO=\>HO2+CH3+CO 3.010E+13 .000 39150.00

H+CH3CHO\<=\>CH2CHO+H2 2.050E+09 1.160 2405.00

H+CH3CHO=\>CH3+H2+CO 2.050E+09 1.160 2405.00

OH+CH3CHO=\>CH3+H2O+CO 2.343E+10 0.730 -1113.00

HO2+CH3CHO=\>CH3+H2O2+CO 3.010E+12 .000 11923.00

CH3+CH3CHO=\>CH3+CH4+CO 2.720E+06 1.770 5920.00

H+CH2CO(+M)\<=\>CH2CHO(+M) 4.865E+11 0.422 -1755.00

LOW/ 1.012E+42 -7.63 3854.0/

TROE/ 0.465 201.0 1773.0 5333.0 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/

O+CH2CHO=\>H+CH2+CO2 1.500E+14 .000 .00

O2+CH2CHO=\>OH+CO+CH2O 1.810E+10 .000 .00

O2+CH2CHO=\>OH+2HCO 2.350E+10 .000 .00

H+CH2CHO\<=\>CH3+HCO 2.200E+13 .000 .00

H+CH2CHO\<=\>CH2CO+H2 1.100E+13 .000 .00

OH+CH2CHO\<=\>H2O+CH2CO 1.200E+13 .000 .00

OH+CH2CHO\<=\>HCO+CH2OH 3.010E+13 .000 .00

!

! Dimethylether (CH3OCH3): Formation and Consumption

!

CH3+CH3O=CH3OCH3 1.21E13 0.0 0.0 ! \[Tsang/Hampson \'86\]

CH3OCH3+H=CH3OCH2+H2 1.90E13 0.0 5166.0 ! \[Faubel et al. \'79\]

CH3OCH3+OH=CH3OCH2+H2O 6.27E12 0.0 739.0 ! \[Tully/Droege \'87\]

CH3OCH3+O=CH3OCH2+OH 5.00E13 0.0 4571.0 ! \[Herron \'88\]

CH3OCH3+CH3=CH3OCH2+CH4 3.55E12 0.0 11800.0 ! \[Batt et al. \'82\]

CH3OCH2=CH3+CH2O 1.60E13 0.0 25440.0 ! \[Sehested et al. 1997\]

!

!

! Formation and Consumption of the Acetaldehyde Radical (CH2CHO)

!

CH+CH2O=CH2CHO 9.64E13 0.0 -517.0 ! \[Baulch \'92\]

! duplicate C2H4+O=CH2CHO+H 1.21E06 2.08 0.0 ! \[Baulch \'92\]

C3H6+O=CH2CHO+CH3 1.08E06 2.15 -795.0 ! \[Tsang \'91; Knyazev
\'92\]\[e\]

!C4H8+O=CH2CHO+C2H5 5.14E06 1.95 -596.0 ! \[Ko et al.\'91/

!! Koda et al.\'91\]\[f\]

C4H8-1+O=CH2CHO+C2H5 5.14E06 1.95 -596.0 ! \[Ko et al.\'91/

! Koda et al.\'91\]\[f\]

CH2CHO=CH2CO+H 1.58E13 0.0 34970.0 ! \[Colket et al. \'75\]

CH2CHO=CH3CO 1.00E13 0.0 47100.0 ! \[Colket et al. \'75\]

!

!

! CH3CO Formation and Consumption

!

CH3CO=CH3+CO 8.74E42 -8.62 22424.0 ! \[Tsang/Hampson \'86\]

CH3CO+CH3=CH3COCH3 4.04E15 -0.80 0.0 ! \[Tsang/Hampson \'86\]

CH3CO+CH3=CH2CO+CH4 6.06E14 -0.80 0.0 ! \[Hassinen et al. \'90\]\[g\]

CH3CO+O=CH3+CO2 9.64E12 0.0 0.0 ! \[Tsang/Hampson \'86\]

CH3CO+OH=CH2CO+H2O 1.21E13 0.0 0.0 ! \[Tsang/Hampson \'86\]

CH3CO+H=CH3+HCO 3.30E13 0.0 0.0 ! \[Bartels et al. \'90\]\[h\]

!

!

! Acetaldehyde (CH3CHO) and acetone (CH3COCH3)

!

iC3H7+HO2=CH3CHO+CH3+OH 2.41E13 0.0 0.0 ! \[Tsang \'88\]

iC3H7+O=CH3CHO+CH3 4.82E13 0.0 0.0 ! \[Tsang \'88\]

iC3H7+O=CH3COCH3+H 4.82E13 0.0 0.0 ! \[Tsang \'88\]

!C2H4+HO2=CH3CHO+OH 6.03E09 0.0 7949.0 ! \[Tsang/Hampson \'86\]

!C2H5+O=CH3CHO+H 6.62E13 0.0 0.0 ! \[Baulch \'92\]

!C2H5+O2=CH3CHO+OH 1.60E14 -1.17 10391.0 ! \[Bozzelli/Dean \'90, 1 atm\]

!C2H3+OH=CH3CHO 3.01E13 0.0 0.0 ! \[Tsang/Hampson \'86\]

!CH3CHO=CH3+HCO 7.00E15 0.0 81674.0 ! \[Baulch \'92\]

!CH3CHO+H=CH3CO+H2 4.00E13 0.0 4207.0 ! \[Warnatz \'84\]

!CH3CHO+OH=CH3CO+H2O 1.00E13 0.0 0.0 ! \[Warnatz \'84\]

!CH3CHO+O=CH3CO+OH 5.00E12 0.0 1792.0 ! \[Warnatz \'84\]

CH3CHO+CH3=CH3CO+CH4 1.99E-6 5.64 2464.0 ! \[Baulch \'92\]

CH3CHO+CH3=CH3COCH3+H 1.66E10 0.0 12398.0 ! \[Liu/Laidler \'68\]

!

!

! C3H2 propynylidene reactions

!

C3H2+O=C2H+HCO 6.80E13 0.0 0.0 ! \[Warnatz et al. 1982\]

C3H2+O=C2H2+CO 1.00E14 0.0 0.0 ! \[Miller and Melius 1992\]

!C3H2+OH=C2H2+HCO 5.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

C3H2+OH=CHCHCHO 3.01E13 0.0 0.0 ! \[Tsang/Hampson \'86\]

!

!

! H2CCCH reactions

!

C3H3=C3H2+H 5.20E12 0.0 78447.0 ! \[Scherer et al. 2000\]

!C3H3+H=C3H2+H2 5.00E13 0.0 1000.0 ! \[Miller and Melius 1992\]

!C3H3+OH=C3H2+H2O 2.00E13 0.0 0.0 ! \[Pauwels et al. 1995\]

C3H3+O=C3H2+OH 3.20E12 0.0 0.0 ! \[Warnatz et al. 1982\]

CH3+C2H=C3H3+H 2.41E13 0.0 0.0 ! \[Tsang et al. 1986\]

C2H+CH2OH=C3H3+OH 1.21E13 0.0 0.0 ! \[Tsang 1987\]

C2H+C2H5=CH3+C3H3 1.81E13 0.0 0.0 ! \[Tsang et al. 1986\]

!C2H2+HCCO=C3H3+CO 1.10E11 0.0 3000.0 ! \[Miller and Melius 1992\]

!C3H3+O2=CH2CO+HCO 3.00E10 0.0 2868.0 ! \[Miller and Melius 1992\]

!CH2\*+C2H2=C3H3+H 1.00E22 -2.508 4434.0 ! \[QRRK-HR, 1 atm\]\[i\]

!HCH+C2H2=C3H3+H 1.20E13 0.0 6600.0 ! \[Boehland et al. 1986\]

C3H3+O=C2H+CH2O 7.17E13 0.0 0.0 ! \[p.w., as CH3+O\]

!

!

! 2-Propynal and its radical: HCCCHO and HCCCO

!

C3H3+O=HCCCHO+H 6.03E13 0.0 0.0 ! \[Tsang \'91 for C3H5+O\]

C3H2+O=HCCCHO 6.62E12 0.0 3060.0 ! \[Aleksandrov et al. \'80

! for C3H4+O\]

!CHCHCHO+H=HCCCHO+H2 1.21E13 0.0 0.0 ! \[Baulch et al. \'92 for C2H3\]

!CHCHCHO+OH=HCCCHO+H2O 2.00E13 0.0 0.0 ! \[Miller and Melius \'92

! for C2H3\]

!C2H+CH3CO=CH3+HCCCO 1.81E13 0.0 0.0 ! \[Tsang/Hampson \'86 for C2H3\]

!HCCCHO=C2H2+CO 8.51E14 0.0 70940.0 ! \[Saito et al. \'90\]

!HCCCHO+O=HCCCO+OH 5.68E12 0.0 1542.0 ! \[Singleton et al. \'77

! for C2H5CHO\]

!HCCCHO+OH=HCCCO+H2O 1.60E13 0.0 0.0 ! \[Maldotti et al. \'92

! for C2H3CHO+OH\]

!C2H+CO=HCCCO 1.51E11 0.0 4810.0 ! \[Tsang/Hampson \'86

! for C2H3+CO\]

!

!

! 2-propenal (acrolein): CH2CHCHO Formation and Consumption

!

C3H3+OH=CH2CHCHO 3.01E13 0.0 0.0 ! \[Tsang/Hampson \'86

! for C2H3+OH=CH3CHO\]

!HCO+C2H3=CH2CHCHO 1.81E13 0.0 0.0 ! \[Tsang/Hampson \'86\]

!C3H5+O=CH2CHCHO+H 6.03E13 0.0 0.0 ! \[Tsang \'91\]

aC3H4+O=CH2CHCO+H 6.62E12 0.0 3060.0 ! \[Aleksandrov

! et al. \'80\]

!C2H3+CH3CO=CH3+CH2CHCO 1.81E13 0.0 0.0 ! \[Tsang/Hampson \'86\]

!CH2CHCHO+O=CH2CHCO+OH 5.68E12 0.0 1542.0 ! \[Singleton et al. \'77

! for C2H5CHO\]

!CH2CHCHO+OH=CH2CHCO+H2O 1.60E13 0.0 0.0 ! \[Maldotti et al. \'92\]

CH2CHCHO+C2H5=CH2CHCO+C2H6 1.20E13 0.0 12647.0 ! \[McAdam/Walker\'87 and

! Tsang/Hamp.\'86 for C2H5CHO\]

CH2CHCHO+iC3H7=CH2CHCO+C3H8 1.02E10 0.0 6840.0 ! \[Szirovicza \'85\]

C2H3+CO=CH2CHCO 1.51E11 0.0 4810.0 ! \[Tsang/Hampson \'86\]

!???CH2CHCHO+H=CHCHCHO+H2 5.07E07 1.93 12951.0 ! \[Knyazev et al. 1996a

! for C2H4\]

!?CH2CHCHO+OH=CHCHCHO+H2O 2.02E13 0.0 5955.0 ! \[Miller and Melius \'92

! for C2H4\]

!?CH2CHCHO+CH3=CHCHCHO+CH4 4.16E12 0.0 11128.0 ! \[Baulch \'92 for
C2H4\]

!?CHCHCHO+H=CH2CHCHO 5.36E14 0.0 982.0 ! \[Duran et al. \'88

! for C2H3+H-\>C2H4\]

!?CHCHCHO=C2H2+HCO 2.95E12 0.0 11110.0 ! \[Cadman et al. \'70

! for C2H5CO=C2H5+CO\]

!

!

! Propanal and its radical: C2H5CHO and C2H5CO

! reactions of these species were absent in the models

nC3H7+O=C2H5CHO+H 9.64E13 0.0 0.0 ! \[Tsang \'88\]\[j\]

nC3H7+O2=C2H5CHO+OH 1.10E08 0.0 0.0 ! \[Baker et al. \'71\]

C2H5+HCO=C2H5CHO 1.81E13 0.0 0.0 ! \[Tsang/Hampson \'86\]

aC3H5+OH=C2H5CHO 3.01E13 0.0 0.0 ! \[C2H3+OH: Tsang/Hampson \'86\]

C2H5CHO+O=C2H5CO+OH 5.68E12 0.0 1542.0 ! \[Singleton et al. \'77\]

C2H5CHO+OH=C2H5CO+H2O 1.21E13 0.0 0.0 ! \[Atkinson et al. \'97\]\[k\]

C2H5CHO+C2H5=C2H5CO+C2H6 1.20E13 0.0 12647.0 ! \[McAdam/Walker\'87 and

! Tsang/Hamp.\'86\]

C2H5+CO=C2H5CO 1.51E11 0.0 4809.0 ! \[Tsang/Hampson \'86\]

!

!

! C3H4: CH2=C=CH2 (allene), C3H4P (methylacetylene) and C3H4CY
(cyclopropene)

!aC3H4 pC3H4

!

!aC3H4=C3H3+H 2.30E12 0.0 69684.0 ! \[Scherer et al. 2000\]

!pC3H4=C3H3+H 1.34E12 0.0 69942.0 ! \[Scherer et al. 2000\]

CH+C2H4=aC3H4+H 7.17E16 -0.84 1260.0 ! \[QRRK-HR, 1 atm\]\[m\]

CH2\*+C2H2=C3H4CY 5.34E34 -7.11 5830.0 ! \[QRRK-HR, 1 atm\]\[i\]

CH2\*+C2H2=aC3H4 1.04E37 -7.42 6750.0 ! \[QRRK-HR, 1 atm\]\[i\]

CH2\*+C2H2=pC3H4 3.71E37 -7.50 6850.0 ! \[QRRK-HR, 1 atm\]\[i\]

C3H4CY=aC3H4 1.51E14 0.0 50400.0 ! \[Karni et al. \'88\]

C3H4CY=pC3H4 7.08E13 0.0 43700.0 ! \[Karni et al. \'88\]

!aC3H4+O=CO+C2H4 1.50E13 0.0 2103.0 ! \[Warnatz 1984\]

!aC3H4+OH=HCO+C2H4 1.00E12 0.0 0.0 ! \[Westbrook and Dryer 1984\]

!aC3H4+CH3=C3H3+CH4 2.00E12 0.0 7700.0 ! \[Kern et al. 1991\]

!pC3H4+CH3=C3H3+CH4 2.00E12 0.0 7700.0 ! \[Kern et al. 1991\]

!aC3H4+H=C2H2+CH3 2.00E13 0.0 2400.0 ! \[Kern et al. 1991\]

C2H+CH3=pC3H4 8.27E46 -10.0 46330.0 ! \[QRRK-HR, 1 atm\]\[c\]

C2H3+CH2=aC3H4+H 3.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

pC3H4+C2H=C2H2+C3H3 1.00E13 0.0 0.0 ! \[Kern et al. 1991\]

aC3H4+C2H=C2H2+C3H3 1.00E13 0.0 0.0 ! \[Kern et al. 1991\]

!aC3H4+O=CH2O+C2H2 9.00E12 0.0 1870.0 ! \[Zhang and McKinnon 1995\]

!aC3H4+O=HCO+C2H3 9.00E12 0.0 1870.0 ! \[Zhang and McKinnon 1995\]

!pC3H4+O=CH2O+C2H2 7.50E12 0.0 2102.0 ! \[Zhang and McKinnon 1995\]

!pC3H4+O=HCO+C2H3 7.50E12 0.0 2102.0 ! \[Zhang and McKinnon 1995\]

!aC3H4+OH=CH2CO+CH3 3.37E12 0.0 -304.0 ! \[Zhang and McKinnon 1995\]

!pC3H4+OH=CH2CO+CH3 4.28E11 0.0 -843.0 ! \[Zhang and McKinnon 1995\]

!aC3H4+H=C3H3+H2 3.00E7 2.0 5000.0 ! \[Pauwels et al. 1995\]

!aC3H4+OH=C3H3+H2O 2.00E7 2.0 1000.0 ! \[Pauwels et al. 1995\]

!pC3H4+H=C3H3+H2 3.00E7 2.0 5000.0 ! \[Pauwels et al. 1995\]

!pC3H4+OH=C3H3+H2O 2.00E7 2.0 1000.0 ! \[Pauwels et al. 1995\]

!CH3+C2H2=pC3H4+H 1.92E4 2.42 12892.0 ! \[Diau et al. 1994\]\[n\]

!

!

! C3H5 = H2CCHCH2 : ally radical reactions

!

CH+C2H4=aC3H5 2.42E37 -8.04 4840.0 ! \[QRRK-HR, 1 atm\]\[m\]

!aC3H4+H=C3H5 1.20E11 0.69 3007.0 ! \[Tsang and Walker 1992\]

!C3H5+OH=aC3H4+H2O 6.03E12 0.0 0.0 ! \[Tsang 1991\]

aC3H5+CH2\*=CH2CHCHCH2+H 3.01E13 0.0 0.0 ! \[Tsang 1991\]

C2H+aC3H5=C2H2+aC3H4 1.50E-1 0.0 0.0 ! \[Tsang 1991\]

C2H+aC3H5=C2H3+C3H3 2.00E01 0.0 0.0 ! \[Tsang 1991\]

aC3H5+C2H3=aC3H4+C2H4 2.41E12 0.0 0.0 ! \[Tsang 1991\]

aC3H5+C2H5=aC3H4+C2H6 9.64E11 0.0 -131.0 ! \[Tsang 1991\]

C2H3+CH2OH=aC3H5+OH 1.21E13 0.0 0.0 ! \[Tsang 1987\]

!?C2H4+CH2=aC3H5+H 3.19E12 0.0 5285.4 ! \[Zhang and McKinnon 1995\]

CH3+C2H2=aC3H5 1.40E4 2.21 16500 ! \[Diau et al. 1994\]\[n\]

C2H3+CH3=aC3H5+H 7.20E13 0.0 0.0 ! \[Fahr et al. 1999\]

!

!

! C3H6 = Propylene reactions

!

!?aC3H5+H=C3H6 5.80E11 0.236 -51.0 ! \[Harding/Klippenstein

! 2000\]

!C3H6+HO2=C3H5+H2O2 9.64E03 2.6 13910.0 ! \[Tsang 1991\]

!C3H6+CH3=C3H5+CH4 2.21E00 3.5 5675.0 ! \[Tsang 1991\]

!C3H6+O=C3H5+OH 6.03E10 0.7 7633.0 ! \[Tsang 1991\]

!C3H6+O=C2H5+HCO 1.21E11 0.1 8960.0 ! \[Tsang 1991\]

!C3H6+O2=C3H5+HO2 6.03E13 0.0 47593.0 ! \[Tsang 1991\]

!C3H6+CH2OH=C3H5+CH3OH 6.03E01 2.95 11989.0 ! \[Tsang 1991\]

!C3H6+CH3O=C3H5+CH3OH 9.00E01 2.95 11987.0 ! \[Tsang 1991\]

!C3H6+C2H=pC3H4+C2H3 1.21E13 0.0 0.0 ! \[Tsang 1991\]

!C3H6+CH2\*=C3H5+CH3 7.23E11 0.0 6192.0 ! \[Tsang 1991\]

!C3H6+HCO=C3H5+CH2O 1.08E07 1.9 17006.0 ! \[Zhang and McKinnon 1995\]

!C3H6+C2H5=C3H5+C2H6 2.23E00 3.5 6637.0 ! \[Tsang 1991\]

!C3H6+C2H3=C3H5+C2H4 2.21E00 3.5 4682.0 ! \[Tsang 1991\]

!C3H5+HCO=C3H6+CO 6.03E13 0.0 0.0 ! \[Tsang 1991\]

!C3H5+CH2OH=C3H6+CH2O 1.81E13 0.0 0.0 ! \[Tsang 1991\]

!C3H5+CH3O=C3H6+CH2O 3.01E13 0.0 0.0 ! \[Tsang 1991\]

!C3H5+C2H3=C3H6+C2H2 4.82E12 0.0 0.0 ! \[Tsang 1991\]

!C3H5+C2H5=C3H6+C2H4 2.59E12 0.0 -131.0 ! \[Tsang 1991\]

!2C3H5=aC3H4+C3H6 8.43E10 0.0 -262.0 ! \[Tsang 1991\]

!?CH2\*+C2H5=C3H6+H 9.03E12 0.0 0.0 ! \[Zhang and McKinnon 1995\]

!?CH2\*+C2H4=C3H6 9.03E13 0.0 0.0 ! \[Zhang and McKinnon 1995\]

nC3H7+H=C3H6+H2 1.81E12 0.0 0.0 ! \[Tsang \'88\]

nC3H7+OH=C3H6+H2O 2.41E13 0.0 0.0 ! \[Tsang \'88\]

nC3H7+CH2=C3H6+CH3 1.81E12 0.0 0.0 ! \[Tsang \'88\]

nC3H7+CH3=C3H6+CH4 1.14E13 -0.32 0.0 ! \[Tsang \'88\]

! nC3H7+O2=C3H6+HO2 1.00E12 0.0 5020.0 ! \[Warnatz \'84\]

nC3H7+CH2OH=C3H6+CH3OH 4.82E11 0.0 0.0 ! \[Tsang \'88\]

nC3H7+C2H=C3H6+C2H2 6.03E12 0.0 0.0 ! \[Tsang \'88\]

nC3H7+C2H3=C3H6+C2H4 1.21E12 0.0 0.0 ! \[Tsang \'88\]

nC3H7+C2H5=C3H6+C2H6 1.45E12 0.0 0.0 ! \[Tsang \'88\]

nC3H7+aC3H5=2C3H6 1.45E12 0.0 -131.0 ! \[Tsang \'91\]

iC3H7+H=C3H6+H2 3.61E12 0.0 0.0 ! \[Tsang \'88\]

iC3H7+CH3=C3H6+CH4 9.41E10 0.68 0.0 ! \[Tsang \'88\]

! iC3H7+O2=C3H6+HO2 1.26E11 0.0 0.0 ! \[Tsang \'88\]

iC3H7+OH=C3H6+H2O 2.41E13 0.0 0.0 ! \[Tsang \'88\]

iC3H7+C2H=C3H6+C2H2 3.61E12 0.0 0.0 ! \[Tsang \'88\]

iC3H7+CH2OH=C3H6+CH3OH 2.89E12 0.0 0.0 ! \[Tsang \'88\]

iC3H7+C2H3=C3H6+C2H4 1.52E14 -0.70 0.0 ! \[Tsang \'88\]

iC3H7+C2H5=C3H6+C2H6 2.30E13 -0.35 0.0 ! \[Tsang \'88\]

iC3H7+aC3H5=2C3H6 2.29E13 -0.35 -131.0 ! \[Tsang \'91\]

!

!

! Formation/Consumption of n- and i-propyl (n-/i-C3H7)

!

!nC3H7=C2H4+CH3 1.20E13 0.0 30303.0 ! \[Tsang \'88\]

!iC3H7=CH3+C2H4 1.00E12 0.0 34580.0 ! \[Konar et al. \'68\]

!C3H6+H=NC3H7 1.30E13 0.0 3261.0 ! \[Tsang \'92\]

!C3H6+H=iC3H7 1.30E13 0.0 1560.0 ! \[Tsang \'92\]

!C3H8+H=NC3H7+H2 1.33E06 2.54 6756.0 ! \[Tsang \'88\]

!C3H8+OH=NC3H7+H2O 3.16E07 1.80 934.0 ! \[Cohen \'91\]

!C3H8+O=NC3H7+OH 1.93E05 2.68 3716.0 ! \[Tsang \'88\]

!C3H8+CH3=NC3H7+CH4 9.04E-1 3.65 7154.0 ! \[Tsang \'88\]

!C3H8+H=iC3H7+H2 1.30E06 2.40 4471.0 ! \[Tsang \'88\]

!C3H8+OH=iC3H7+H2O 7.08E06 1.90 -159.0 ! \[Cohen \'91\]

!C3H8+O=iC3H7+OH 4.77E04 2.71 2106.0 ! \[Tsang \'88\]

!C3H8+CH3=iC3H7+CH4 1.51E00 3.46 5481.0 ! \[Tsang \'88\]

nC3H7+CH2=C2H4+C2H5 1.81E13 0.0 0.0 ! \[Tsang \'88\]

iC3H7+C2H2=CH2CHCHCH2+CH3 2.77E10 0.0 6504.0 ! \[Tsang \'88\]

nC3H7+C2H=C3H3+C2H5 1.21E13 0.0 0.0 ! \[Tsang \'88\]

!

!CH3+C2H5=C3H8 3.37E13 0.0 0.0 ! \[Baulch et al. \'94\]

!nC3H7+H2O2=C3H8+HO2 1.87E04 2.11 2571.0 ! \[Tsang \'88\]

nC3H7+C2H3=C2H2+C3H8 1.21E12 0.0 0.0 ! \[Tsang \'88\]

nC3H7+HCO=C3H8+CO 6.03E13 0.0 0.0 ! \[Tsang \'88\]

nC3H7+CH2OH=C3H8+CH2O 9.64E11 0.0 0.0 ! \[Tsang \'88\]

nC3H7+CH3O=C3H8+CH2O 2.41E13 0.0 0.0 ! \[Tsang \'88\]

nC3H7+CH3OH=C3H8+CH2OH 3.37E01 3.17 9161.0 ! \[Tsang \'88\]

nC3H7+CH3OH=C3H8+CH3O 1.45E01 3.10 8942.0 ! \[Tsang \'88\]

nC3H7+CH2O=C3H8+HCO 3.01E03 2.90 5862.0 ! \[Tsang \'88\]

nC3H7+C2H5=C3H8+C2H4 1.15E12 0.0 0.0 ! \[Tsang \'88\]

nC3H7+C2H6=C3H8+C2H5 2.53E-1 3.82 9042.0 ! \[Tsang \'88\]

nC3H7+nC3H7=C3H8+C3H6 1.69E12 0.0 0.0 ! \[Tsang \'88\]

nC3H7+aC3H5=aC3H4+C3H8 7.23E11 0.0 -131.0 ! \[Tsang \'91\]

nC3H7+C3H6=C3H8+aC3H5 2.23E00 3.50 6637.0 ! \[Tsang \'91\]

nC3H7+C3H8=C3H8+iC3H7 8.44E-4 4.00 4726.0 ! \[Tsang \'88\]

iC3H7+C2H5=C2H4+C3H8 1.84E13 -0.35 0.0 ! \[Tsang \'88\]

iC3H7+C2H6=C3H8+C2H5 8.44E-1 4.20 8716.0 ! \[Tsang \'88\]

iC3H7+CH3OH=C3H8+CH2OH 3.19E01 3.70 10532.0 ! \[Tsang \'88\]

iC3H7+CH3OH=C3H8+CH3O 1.45E01 3.10 10333.0 ! \[Tsang \'88\]

iC3H7+CH2O=C3H8+HCO 1.08E11 0.0 6955.0 ! \[Tsang \'88\]

iC3H7+H=C3H8 2.00E13 0.0 0.0 ! \[Warnatz \'84\]

!iC3H7+H2O2=C3H8+HO2 2.89E02 2.83 4048.0 ! \[Tsang \'88\]

iC3H7+HCO=C3H8+CO 1.21E14 0.0 0.0 ! \[Tsang \'88\]

iC3H7+CH2OH=C3H8+CH2O 2.35E12 0.0 0.0 ! \[Tsang \'88\]

iC3H7+CH3O=C3H8+CH2O 1.21E13 0.0 0.0 ! \[Tsang \'88\]

iC3H7+C2H3=C3H8+C2H2 1.52E14 -0.70 0.0 ! \[Tsang \'88\]

iC3H7+nC3H7=C3H8+C3H6 5.13E13 -0.35 0.0 ! \[Tsang \'88\]

iC3H7+iC3H7=C3H8+C3H6 2.11E14 -0.70 0.0 ! \[Tsang \'88\]

iC3H7+aC3H5=C3H8+aC3H4 4.58E12 -0.35 -131.0 ! \[Tsang \'91\]

! ?iC3H7+C3H6=C3H8+aC3H5 6.62E-2 4.00 8070.0 ! \[Tsang \'91\]

!

!

! C4H2 = H-CC-CC-H : Diacetylene reactions. C4H, butadiynyl

!

!C4H2+O=C3H2+CO 1.20E12 0.0 0.0 ! \[Miller and Melius 1992\]

2C3H2=C4H2+C2H2 2.00E13 0.0 85000.0 ! \[Kern et al. 1991\]

!C2H2+C2H=C4H2+H 4.23E17 -1.034 2690.0 ! \[QRRK-HR, 1 atm\]\[o\]

C4H2+M=C4H+H+M 3.50E17 0.0 80065.0 ! \[Frenklach and Warnatz 1987\]

C4H2+C2H=C4H+C2H2 2.00E13 0.0 0.0 ! \[Frenklach and Warnatz 1987\]

CH2CHCCH+C2H=C4H2+C2H3 1.00E13 0.0 0.0 ! \[Frenklach and Warnatz 1987\]

!

!

! C4H3 = H2CCCCH & HCCHCCH reactions

!

!HCCHCCH+H=H2CCCCH+H 1.00E14 0.0 0.0 ! \[Miller and Melius 1992\]

!H2CCCCH+M=C4H2+H+M 2.00E15 0.0 48000.0 ! \[Miller and Melius 1992\]

!HCCHCCH+M=C4H2+H+M 1.00E14 0.0 30000.0 ! \[Miller and Melius 1992\]

!H2CCCCH+O=CH2CO+C2H 2.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

!H2CCCCH+O=H2C4O+H 2.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

!H2CCCCH+O2=CH2CO+HCCO 1.00E12 0.0 0.0 ! \[Miller and Melius 1992\]

!H2CCCCH+H=C4H2+H2 5.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

!H2CCCCH+OH=C4H2+H2O 3.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

HCCHCCH+H=C4H2+H2 2.50E13 0.0 0.0 ! \[0.5\*Miller and Melius 1992

! for n-\]

HCCHCCH+OH=C4H2+H2O 1.50E13 0.0 0.0 ! \[0.5\*Miller and Melius 1992

! for n-\]

H2CCCCH+H2=C2H2+C2H3 5.01E10 0.0 20000.0 ! \[Colket 1986\]

!H2CCCCH+CH2=aC3H4+C2H 2.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

C2H2+C2H=HCCHCCH 2.14E35 -7.033 6040.0 ! \[QRRK-HR, 1 atm\]\[o\]

!C3H3+CH=H2CCCCH+H 7.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

!C3H3+CH=HCCHCCH+H 7.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

C2H2+C2H2=HCCHCCH+H 1.00E12 0.0 65980.0 ! \[Benson 1989\]

!

!

! C4H4 = H-CC-CHCH2 = CH2CHCCH : Vinyl acetylene reactions

!

C2H2+C2H2=CH2CHCCH 1.66E45 -9.46 58460.0 ! \[QRRK-HR, 1 atm\]\[p\]

C2H3+C2H3=CH2CHCCH+2H 7.83E12 0.0 0.0 ! \[Knyazev et al. 1996c\]

!C2H3+C2H2=CH2CHCCH+H 4.88E15 -0.75 13180.0 ! \[QRRK-HR, 1 atm\] \[q\]

CH2CHCCH+C2H=H2CCCCH+C2H2 4.00E13 0.0 0.0 ! \[Kiefer et al. 1985\]

CH2CHCCH+C2H=HCCHCCH+C2H2 4.00E13 0.0 0.0 ! \[Kiefer et al. 1985\]

!C3H3+CH2=CH2CHCCH+H 4.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

C2H3+C2H=CH2CHCCH 9.10E45 -9.118 21130.0 ! \[QRRK-HR, 1 atm\]\[r\]

!C2H4+C2H=CH2CHCCH+H 1.21E13 0.0 0.0 ! \[Tsang et al. 1986\]

!

!

! Formation of n-C4H3

!

!CH2CHCCH+H=HCCHCCH+H2 2.00E07 2.0 15000.0 ! \[Miller and Melius 1992\]

!CH2CHCCH+OH=HCCHCCH+H2O 7.50E06 2.0 5000.0 ! \[Miller and Melius 1992\]

CH2CHCCH+C2H3=C2H4+HCCHCCH 5.00E11 0.0 16300.0 ! \[Colket 1986\]

!

!

! Formation of i-C4H3

!

!CH2CHCCH+H=H2CCCCH+H2 3.00E07 2.0 5000.0 ! \[Miller and Melius 1992\]

!CH2CHCCH+OH=H2CCCCH+H2O 1.00E07 2.0 2000.0 ! \[Miller and Melius 1992\]

CH2CHCCH+C2H3=C2H4+H2CCCCH 5.00E11 0.0 16300.0 ! \[Colket 1986\]

!

!

! C4H5 = CH2CHCHCH & CH2CHCCH2 : Butadienyl reactions

!

C2H3+C2H2=CH2CHCHCH 6.49E42 -9.77 16900 ! \[QRRK-HR, 1 atm\]\[q\]

!CH2CHCHCH+H=CH2CHCHCH2 1.21E14 0.0 0.0 ! \[Fahr et al. 1991

! for C2H3+H\]

!CH2CHCCH2+M=CH2CHCCH+H+M 2.00E15 0.0 42000.0 ! \[Miller and Melius
1992\]

!CH2CHCHCH+M=CH2CHCCH+H+M 1.00E14 0.0 30000.0 ! \[Miller and Melius
1992\]

!CH2CHCCH2+O2=CH2CHCCH+HO2 1.20E11 0.00 0.0 ! \[Emdee et al. 1992\]

!CH2CHCHCH+O2=CH2CHCCH+HO2 1.20E11 0.00 0.0 ! \[Emdee et al. 1992\]

!CH2CHCHCH+H=CH2CHCCH2+H 1.00E14 0.0 0.0 ! \[Miller and Melius 1992\]

!CH2CHCHCH+OH=CH2CHCCH+H2O 2.00E07 2.0 1000.0 ! \[Miller and Melius
1992\]

!CH2CHCHCH+H=CH2CHCCH+H2 3.00E07 2.0 1000.0 ! \[Miller and Melius 1992\]

!2C2H3=CH2CHCCH2+H 4.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

!CH2CHCCH2+OH=CH2CHCCH+H2O 2.00E07 2.0 1000.0 ! \[Miller and Melius
1992\]

!CH2CHCCH2+H=CH2CHCCH+H2 3.00E07 2.0 1000.0 ! \[Miller and Melius 1992\]

!

!

! C4H613 (1,3-Butadiene=CH2CHCHCH2) and i-C4H7 (CH2=CHCHCH3) reactions

!

!C2H3+C2H4=CH2CHCHCH2+H 2.63E15 -1.01 5950.0 ! \[QRRK-HR, 1 atm\]\[s\]

C2H3+C2H4=I-C4H7 1.32E27 -5.58 4000.0 ! \[QRRK-HR, 1 atm\]\[s\]

I-C4H7=CH2CHCHCH2+H 3.16E13 0.0 34800.0 ! \[Weissman and Benson 1984\]

I-C4H7+H=CH2CHCHCH2+H2 1.81E12 0.0 0.0 ! \[Tsang 1986\] for

! c2h5+h=c2h4+h2

I-C4H7+OH=CH2CHCHCH2+H2O 2.41E13 0.0 0.0 ! \[Tsang 1986\] for

! c2h5+oh=c2h4+h2o

C2H3+C2H3=CH2CHCHCH2 2.00E13 0.0 0.0 ! \[Colket et al. 1989\]

C3H6+C2H3=CH2CHCHCH2+CH3 7.23E11 0.0 5010.0 ! \[Tsang 1991\]

!CH2CHCHCH2+C3H3=CH2CHCHCH+aC3H4 1.00E13 0.0 22500.0 ! \[Kern et al.
1988\]

!CH2CHCHCH2+O=C2H4+CH2CO 1.00E12 0.0 0.0 ! \[Pitz and Westbrook 1986\]

!CH2CHCHCH2+O=aC3H4+CH2O 1.00E12 0.0 0.0 ! \[Pitz and Westbrook 1986\]

!CH2CHCHCH2+OH=aC3H5+CH2O 1.00E12 0.0 0.0 ! \[Pitz and Westbrook 1986\]

!CH2CHCHCH2+OH=C2H5+CH2CO 1.00E12 0.0 0.0 ! \[Pitz and Westbrook 1986\]

!

!

! 1-butyne Formation and Consumption

!

!? C3H3+CH3=CH3CH2CCH 5.42E13 0.0 0.0 ! \[Fahr and Nayak \'2000:

! 60% of total\]

C3H6+C2H=CH3CH2CCH+CH 1.21E13 0.0 0.0 ! \[Tsang \'91\]

CH3CH2CCH=CH3CHCCH2 2.50E13 0.0 65000.0 ! \[Hidaka et al. 1995a\]

CH3CH2CCH+O=C3H6+CO 2.00E13 0.0 1659.0 ! \[Cvetanovic \'87\]

!

!

! 1,2-butadiene Formation and Consumption

!

!?C3H3+CH3=CH3CHCCH2 3.61E13 0.0 0.0 ! \[Fahr and Nayak \'2000:

! 40% of total\]

!CH3CHCCH2=CH2CHCHCH2 2.50E13 0.0 63000.0 ! \[Hidaka et al. 1995b\]

!CH3CHCCH2+H=C3H4+CH3 6.00E12 0.0 2100.0 ! \[Hidaka et al. 1995b\]

!CH3CHCCH2+H=C3H4P+CH3 6.00E12 0.0 2100.0 ! \[Hidaka et al. 1995b\]

!

!

! Formation of C4H8 (1-butene)

!

I-C4H7+H=C4H8-1 1.00E14 0.0 0.0 ! \[Sillesen et al. 93

! for C2H4+H\]

!? C4H8-1=aC3H5+CH3 1.10E16 0.0 77692.0 ! \[Knyazev/Slagle 2001\]

!

!

! H2C4O reactions

!

!H2C4O+H=C2H2+HCCO 5.00E13 0.0 3000.0 ! \[Miller and Melius 1992\]

!H2C4O+OH=CH2CO+HCCO 1.00E07 2.0 2000.0 ! \[Miller and Melius 1992\]

!

!

! C5H3 (cyclopentatrienyl) reactions

!

C5H4+H=C5H3+H2 1.00E06 2.50 5000.0 ! \[Alzueta et al. 1998\]

C5H4+OH=C5H3+H2O 1.00E06 2.00 0.0 ! \[Alzueta et al. 1998\]

C5H4+O=C5H3+OH 1.00E06 2.50 3000.0 ! \[Alzueta et al. 1998\]

C5H3+H=C5H4 1.00E14 0.00 0.0 ! \[Alzueta et al. 2000\]

C5H3+O2=C2H2+HCCO+CO 1.00E12 0.00 0.0 ! \[Alzueta et al. 1998\]

!

!

! C5H3(L) (1,3-pentadiyne-5-yl) & C5H2(L) (HCC-CC-CH) reactions

!

C4H2+CH2=C5H3(L)+H 1.30E13 0.0 0.0 ! \[Miller and Melius 1992\]

C4H2+CH2\*=C5H3(L)+H 3.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

C4H2+CH=C5H2(L)+H 1.00E14 0.0 0.0 ! \[Miller and Melius 1992\]

C5H3(L)+H=C5H2(L)+H2 6.03E13 0.0 15103.0 ! \[CH3+H, Baulch et al. 1992\]

!

!

! C5H4 (cyclopentatriene), also formed by p-C6h4O2 decay

!

C-C5H5+H=C5H4+H2 3.23E07 2.095 15842.0 ! \[Mebel et al. 1997, C6H6+H\]

C-C5H5+OH=C5H4+H2O 2.11E13 0.0 4571.0 ! \[Madronich/Felder 1985,

! C6H6+OH\]

C-C5H5+O=C5H4+OH 2.00E13 0.0 14694.0 ! \[Lindstedt/Skevis 1994,

! C6H6+O\]

C-C5H5+CH3=C5H4+CH4 2.00E12 0.0 15060.0 ! \[Zhang et al. 1989,

! C6H6+CH3\]

!?C5H4H+H=C5H4+H2 2.80E13 0.0 2259.0 ! \[Roy et al. 1998

! for C5H6+H\]

!?C5H4H+OH=C5H4+H2O 3.08E06 2.0 0.0 ! \[Zhong and

! Bozzelli\'98,C5H6+H\]

!?C5H4H+O=C5H4+OH 4.77E04 2.71 1106.0 ! \[Zhong and

! Bozzelli\'98,C5H6+H\]

C5H4=C5H4(L) 1.00E13 0.0 6000.0 ! \[estimate, present work\]

!

!

! C5H4(L) (1,2-pentadiene-4-yne, CH2=C=CH-CCH)

!

C5H5(L)+H=C5H4(L)+H2 1.81E12 0.0 0.0 ! \[C2H5+H,Tsang/Hampson\'86\]

C5H5(L)+OH=C5H4(L)+H2O 2.41E13 0.0 0.0 ! \[C2H5+OH,Tsang/Hampson\'86\]

C5H5(L)+CH3=C5H4(L)+CH4 1.95E13 -0.50 0.0 !
\[C2H5+CH3,Tsang/Hampson\'86\]

!

!

! C5H5/C5H4H/C5H5(L) = cyclic and acyclic C5H5 reactions

!

!C-C5H5+H=C-C5H6 9.96E45 -9.43 14200.0 ! \[QRRK-HR, 1atm\]\[t\]

C-C5H5=C3H3+C2H2 1.98E68 -15.00 124887.0 ! \[Moskaleva and Lin 2000\]

!C-C5H5=C5H4H 5.92E78 -19.5 96689.0 ! \[Moskaleva and Lin 2000\]

!C5H4H=C3H3+C2H2 7.48E65 -15.0 92201.0 ! \[Moskaleva and Lin 2000\]

C-C5H5=C5H5(L) 2.52E80 -18.90 129171.0 ! \[Moskaleva and Lin 2000\]

C-C5H5+O=CH2CHCHCH+CO 1.74E14 -0.38 790.0 ! \[QRRK-HR, 1atm\]\[t\]

C-C5H5+O=C-C5H5O 7.06E04 1.03 -6960.0 ! \[QRRK-HR, 1atm\]\[t\]

!?C-C5H5+CH3=C5H5CH3 1.36E40 -8.48 8590.0 ! \[QRRK-HR,1 atm\]\[u\]

!ch3cy24pd

!

! C5H4O, C5H4OH and C5H5OH reactions

!

!?C-C5H5+O=C-C5H4O+H 6.76E13 -0.03 50.0 ! \[QRRK-HR, 1atm\]\[t\]

C-C5H5O=C-C5H4O+H 2.90E32 -6.50 21220.0 ! \[Alzueta et al. 2000\]

C-C5H5O=CH2CHCHCH+CO 1.10E79 -19.62 66250.0 ! \[Alzueta et al. 2000\]

!?C-C5H5+OH=C-C5H4OH+H 1.19E19 -1.35 22060.0 ! \[QRRK-HR, 1atm\]\[t\]

C-C5H4O+H=C-C5H4OH 2.06E31 -5.001 15560.0 ! \[QRRK-HR, 1atm\]\[c\]

C-C5H4OH+O2=C-C5H4O+HO2 3.00E13 0.0 5000.0 ! \[Alzueta et al. 2000\]

C-C5H4O+H=CH2CHCHCH+CO 2.10E61 -13.27 40810.0 ! \[Alzueta et al. 2000\]

C-C5H4O+O=CH2CHCCH+CO2 1.00E13 0.0 2000.0 ! \[Alzueta et al. 2000\]

C-C5H4O=2C2H2+CO 6.20E41 -7.87 98700.0 ! \[Wang and Brezinsky 1998\]

!

!

! C5H6 = cyclopentadiene reactions

!

!C-C5H6+H=C-C5H5+H2 2.80E13 0.0 2259.0 ! \[Roy et al. 1998\]

!C-C5H6+H=C5H4H+H2 2.80E13 0.0 35139.0 ! \[v\]

!C-C5H6+H=aC3H5+C2H2 6.60E14 0.0 12345.0 ! \[Roy et al. 1998\]

!C-C5H6+OH=C-C5H5+H2O 3.08E06 2.0 0.0 ! \[Zhong and Bozzelli 1998\]

!C-C5H6+OH=C5H4H+H2O 3.08E06 2.0 32880.0 ! \[v\]

!C-C5H6+O=C-C5H5+OH 4.77E04 2.71 1106.0 ! \[Zhong and Bozzelli 1998\]

!C-C5H6+O=C5H4H+OH 4.77E04 2.71 33986.0 ! \[v\]

!C-C5H6+O2=C-C5H5+HO2 4.00E13 0.0 37150.0 ! \[Zhong and Bozzelli 1998\]

!C-C5H6+HO2=C-C5H5+H2O2 1.10E04 2.60 12900.0 ! \[Zhong and Bozzelli
1998\]

!C-C5H6+CH3=C-C5H5+CH4 1.80E-1 4.0 0.0 ! \[Zhong and Bozzelli 1998\]

!C-C5H6+CH3=C5H4H+CH4 1.80E-1 4.0 32880.0 ! \[v\]

!C-C5H6+C2H3=C-C5H5+C2H4 1.20E-1 4.0 0.0 ! \[Zhong and Bozzelli 1998\]

!C-C5H6+C6H5=C-C5H5+C6H6 1.00E-1 4.0 0.0 ! \[Zhong and Bozzelli 1998\]

C-C5H6+C10H7\*1=C-C5H5+C10H8 1.00E-1 4.0 0.0 ! \[p.w.,sim.to C5H6 +
C6H5\]

C-C5H6+C10H7\*2=C-C5H5+C10H8 1.00E-1 4.0 0.0 ! \[p.w.,sim.to C5H6 +
C6H5\]

!C-C5H6+CH2CHCHCH=C-C5H5+C4H613 1.20E-1 4.0 0.0 ! \[Zhong and Bozzelli
1998\]

!C-C5H6+CH2CHCCH2=C-C5H5+C4H613 6.00E12 0.0 0.0 ! \[Emdee et al. 1992\]

C-C5H6+aC3H5=C-C5H5+C3H6 2.00E-1 4.0 0.0 ! \[Zhong and Bozzelli 1998\]

aC3H5+C-C5H5=C-C5H6+aC3H4 1.00E12 0.0 0.0 ! \[Dean 1990\]

!

!C-C5H6+C3H3=C-C5H5+aC3H4 6.00E11 0.0 0.0 !vb,01BUR/DVI,/10

!C-C5H6+C3H3=C-C5H5+pC3H4 6.00E11 0.0 0.0 !vb,01BUR/DVI,/10

C-C5H6+CH2CHCHCH=C-C5H5+CH2CHCHCH2 6.00E11 0.0 0.0 !vb,01BUR/DVI,/10

C-C5H6+C3H3=C-C5H5+aC3H4 1.1e11 0. 5500. !vb-add,01BAC/MAC

C-C5H6+C3H3=C-C5H5+pC3H4 1.1e11 0. 5500. !vb,01BAC/MAC

!C-C5H6+aC3H5=C-C5H5+C3H6 1.1e11 0. 5500. !vb,01BAC/MAC

C-C5H6=C2H2+aC3H4 3.8e17 0. 104000. !vb,01BAC/MAC

!C-C5H6=C-C5H5+H 2.5e15 0. 82000. !vb,01BAC/MAC

!

! C6H2 = H-CC-CC-CC-H Triacetylene reactions

!

C6H2+M=C6H+H+M 5.00E16 0.0 80065.0 ! \[Frenklach and Warnatz 1987\]

C6H2+OH=C6H+H2O 1.10E13 0.0 7002.7 ! \[Frenklach and Warnatz 1987\]

C6H2+C2H=C6H+C2H2 2.00E13 0.0 00.0 ! \[Frenklach and Warnatz 1987\]

C6H2+C2H=C4H+C4H2 1.00E13 0.0 00.0 ! \[Frenklach and Warnatz 1987\]

C4H2+C2H=C6H2+H 3.15E43 -8.229 32480.0 ! \[QRRK-HR, 1 atm\]\[c\]

2C3H2=C6H2+H2 2.00E13 0.0 85000.0 ! \[Kern et al. 1991\]

!

!

! C6H3 = HCCCCCHCH hexenediynyl reactions

!

C4H2+C2H=C6H3 8.30E52 -11.260 25420.0 ! \[QRRK-HR, 1 atm\]\[c\]

C6H2+H=C6H3 3.13E33 -5.884 16640.0 ! \[QRRK-HR, 1 atm\]\[c\]

C6H3+H=C6H2+H2 2.00E13 0.0 0.0 ! \[Frenklach and Warnatz 1987\]

!

!

! C6H4: HCCCHCHCCH cis-3-hexen-1,5-diyne and benzyne reactions

!

C6H4+H=C6H3+H2 1.50E14 0.0 10205.3 ! \[Frenklach and Warnatz 1987\]

C6H3+H=C6H4 4.27E54 -11.829 26810.0 ! \[QRRK-HR, 1 atm\]\[c\]

C6H4+OH=C6H3+H2O 7.00E13 0.0 3011.4 ! \[Frenklach and Warnatz 1987\]

C6H4+C2H=C6H3+C2H2 2.00E13 0.0 0.0 ! \[Frenklach and Warnatz 1987\]

HCCHCCH+C2H2=BENZYNE+H 3.00E-11 6.48 6640.0 ! \[Westmoreland et al.
1989\]

HCCHCCH+C2H2=C6H4+H 2.77E-07 5.59 6020.0 ! \[Westmoreland et al. 1989\]

C6H4+H=C6H5(L) 6.67E56 -12.446 16840.0 ! \[QRRK-HR, 1 atm\]\[c\]

!

C6H5(+M)=C6H4+H(+M) 4.3e12 0.62 77300. !vb,00WAN/LAS

LOW / 1.e84 -18.87 90100./

TROE/ 0.902 696. 358. 3856./

C4H2+C2H2=C6H4 1.4e7 1.45 25410. !vb,Kinf,00WAN/LAS

!

! C6H5 reactions

!

C6H5(L)+H=C6H4+H2 2.00E13 0.0 0.0 ! \[Frenklach and Warnatz 1987\]

HCCHCCH+C2H2=C6H5(L) 6.17E15 -1.51 4830.0 ! \[Westmoreland et al. 1989\]

!HCCHCCH+C2H2=C6H5 7.00E14 -0.86 6370.0 ! \[Westmoreland et al. 1989\]

H2CCCCH+C2H3=C6H5+H 6.00E12 0.0 0.0 ! \[Pope and Miller 2000\]

!C6H5+O2=C6H5O+O 3.40E30 -5.10 12950.0 ! \[QRRK-HR, 1 atm\]\[w\]

C6H5+HO2=C6H5O+OH 5.00E13 0.0 1000.0 ! \[Leung and Lindstedt 1995\]

C6H5(L)=C6H5 1.66E11 0.0 16350.0 ! \[Dewar et al. 1987\]

!C6H5+O=C-C5H5+CO 9.00E13 0.0 0.0 ! \[Frank et al. 1994\]

C6H5+CH2O=C6H6+HCO 1.75E10 0.0 0.0 ! \[Yu and Lin 1993\]

!C6H5+H=C6H6 1.11E16 -0.817 690.0 ! \[Mebel et al. 2001\]

C6H5+H=BENZYNE+H2 9.17E-22 10.28 6175.0 ! \[Mebel et al. 2001\]

C6H5=BENZYNE+H 7.99E41 -7.22 92197.0 ! \[Madden et al. 1997\]

C6H5=C6H4+H 3.32E73 -16.02 127671.0 ! \[Madden et al. 1997\]

!

!

! C6H6 reactions

!

!?C3H3+C3H3=C6H6 3.00E12 0.0 0.0 ! \[Marinov et al. 1996\]\[y\]

CH2CHCCH+C2H3=C6H6+H 1.90E12 0.0 2510.0 ! \[Kubitza et al. \'94,

! in Lindstedt/Skevis \'97\]

aC3H4+C3H3=C6H6+H 2.20E11 0.0 2000.0 ! \[Wu and Kern 1987\]

!CH2CHCHCH+C2H2=C6H6+H 2.38E08 1.18 3740.0 ! \[Westmoreland et al.
1989\]

!CH2CHCHCH+C2H3=C6H6+H2 1.84E-13 7.07 -3610.0 ! \[Westmoreland et al.
1989\]

CH2CHCCH+C2H2=C6H6 4.47E11 0.0 30010.0 ! \[Chanmugathas/Heicklen\'86\]

!C6H6+H=C6H5+H2 3.23E07 2.095 15842.0 ! \[Mebel et al. 1997\]\[z\]

C6H6+O=C6H5+OH 2.00E13 0.0 14704.0 ! \[Leidreiter and

! Wagner 1989\]

!C6H6+O=C6H5O+H 2.40E13 0.0 4668.0 ! \[Ko et al. 1991\]

!C6H6+OH=C6H5+H2O 2.11E13 0.0 4571.0 ! \[Madronich and

! Felder 1985\]

!C6H6+O2=C6H5+HO2 6.30E13 0.0 60000.0 ! \[Emdee et al. 1992\]

C6H5+CH4=C6H6+CH3 6.00E12 0.0 12320.0 ! \[Tokmakov et al. 1999\]

!?fulvene=C6H6 7.59E13 0.0 73853.0 ! \[Melius et al. 1992\]

!?fulvene+H=C6H6+H 3.00E12 0.5 2000.0 ! \[Marinov et al. 1997\]

!C6H6+OH=C6H5OH+H 1.56E24 -3.19 16900.0 ! \[QRRK-HR, 1 atm\]\[aa\]

!

CH3+C-C5H5=C6H6+H+H 2.e12 0. 0. !?vb, 00IKE/TRA

C3H3+C3H2=C6H5 3.e12 0. 0. !vb, 01DAN/DAL,d\'anna

!\>C3H3+CH3CHCCH=C6H5CH2+H 3.e12 0. 0. !vb, 01DAN/DAL,d\'anna

!

! C6H8 (& C6H7) chemistry:

!

CH2CHCHCH+C2H2=cyc6h7 7.12E21 -3.64 6260.0 ! \[Westmoreland et al.
1989\]

CH3+C-C5H5=cyc6h7+H 2.44E41 -7.989 39259.0 ! \[Dean 1990\]

cyc6h7+H=C6H6+H2 1.00E13 0.0 0.0 ! \[Louw and Lucas 1973\]

cyc6h7+C6H5=2C6H6 1.00E12 0.0 0.0 ! \[Louw and Lucas 1973\]

cyc6h7+H=C6H813 6.00E13 0.0 0.0 ! \[Berho et al. 1999\]\[ab\]

cyc6h7+H=C6H814 6.00E13 0.0 0.0 ! \[Berho et al. 1999\]\[ab\]

2cyc6h7=C6H813+C6H6 1.94E15 -1.0 0.0 ! \[Berho et al. 1999\]\[ac\]

2cyc6h7=C6H814+C6H6 1.67E15 -1.0 0.0 ! \[Berho et al. 1999\]\[ac\]

C6H813+O2=cyc6h7+HO2 8.13E11 0.0 24840.0 ! \[Mulder and Louw 1985\]

C6H814+H=cyc6h7+H2 2.80E13 0.0 2259.0 ! \[Roy et al. 1998,

! for C5H6+H=C5H5+H2\]

C6H813=C6H6+H2 4.70E13 0.0 61600.0 ! \[Orchard and Thrush 1974\]

C6H814=C6H6+H2 1.05E12 0.0 42690.0 ! \[Ellis and Frey 1966\]

C2H3+CH2CHCHCH=C6H813 8.53E13 -1.11 820.0 ! \[Westmoreland et al. 1989\]

!C4H613+C2H2=C6H814 2.30E12 0.0 35000.0 ! \[Westmoreland et al. 1989

! h.p. limit\]

CH2CHCHCH2+C2H2=C6H814 2.30E12 0.0 35000.0 ! \[Westmoreland et al. 1989

! h.p. limit

!

!

! C6H5O phenoxy reactions

!

!C6H5O+H=C6H5OH 3.47E29 -4.303 10230.0 ! \[QRRK-HR, 1 atm\]\[c\]\[ad\]

!C6H5O=C-C5H5+CO 2.51E11 0.0 43900.0 ! \[Lin and Lin 1986\]

!C6H5+OH=C6H5O+H 5.00E13 0.0 0.0 ! \[Miller and Melius 1992\]

C6H5O+O=C-C5H5+CO2 1.00E13 0.0 0.0 ! \[Alzueta et al. 2000\]

!

!

! C6H5OH (phenol) and hydroxyphenyl (C6H4OH) reactions

!

C6H5OH=C-C5H6+CO 1.00E12 0.0 60802.0 ! \[Horn et al. 1998\]

!C6H5OH+H=C6H5O+H2 1.15E14 0.0 12400.0 ! \[Emdee et al. 1992\]

!C6H5OH+O=C6H5O+OH 2.81E13 0.0 7352.0 ! \[Emdee et al. 1992\]

C6H5OH+HO2=C6H5O+H2O2 3.00E13 0.0 15000.0 ! \[Bittker 1991\]

!C6H5OH+C2H3=C2H4+C6H5O 6.00E12 0.0 0.0 ! \[Emdee et al. 1992\]

C6H5OH+CH2CHCHCH=CH2CHCHCH2+C6H5O 6.00E12 0.0 0.0 ! \[Emdee et al.
1992\]

C6H5OH+CH2CHCCH2=CH2CHCHCH2+C6H5O 6.00E12 0.0 0.0 ! \[Emdee et al.
1992\]

!C6H5OH+C6H5=C6H6+C6H5O 4.91E12 0.0 4400.0 ! \[Emdee et al. 1992\]

!C6H5O+C-C5H6=C-C5H5+C6H5OH 3.16E11 0.0 8000.0 ! \[Emdee et al. 1992\]

C6H5OH+OH=H2O+C6H5O 1.39E08 1.43 -962.0 ! \[Shandross et al.1996\]

C6H5OH+OH=H2O+C6H4OH 1.41E13 0.00 4571.0 ! \[Shandross et al.1996\]

C6H5OH+H=H2+C6H4OH 1.67E14 0.00 16000.0 ! \[Shandross et al.1996\]

C-C5H5+CO=C6H4OH 4.48E10 -0.805 51190.0 ! \[QRRK-HR, 1 atm\]\[c\]

!

!

! Benzoquinone (o-C6H4O2 and p-C6H4O2) reactions

!

C6H5+O2=OC6H4O2+H 3.00E13 0.0 9000.0 ! \[Alzueta et al. 2000\]

C6H5O+O=OC6H4O2+H 8.50E13 0.0 0.0 ! \[Alzueta et al. 2000\]

C6H5O+O=PC6H4O2+H 8.50E13 0.0 0.0 ! \[Alzueta et al. 2000\]

OC6H4O2=C-C5H4O+CO 1.00E12 0.0 40000.0 ! \[Alzueta et al. 2000\]

PC6H4O2=C-C5H4O+CO 3.70E11 0.0 59000.0 ! \[Alzueta et al. 2000\]

PC6H4O2=C5H4+CO2 3.50E12 0.0 67000.0 ! \[Alzueta et al. 2000\]

PC6H4O2+H=C-C5H5O+CO 2.50E13 0.0 4700.0 ! \[Alzueta et al. 2000\]

PC6H4O2+H=C6H3O2+H2 2.00E12 0.0 8100.0 ! \[Alzueta et al. 2000\]

PC6H4O2+O=C6H3O3+H 1.50E13 0.0 4530.0 ! \[Alzueta et al. 2000\]

PC6H4O2+O=C6H3O2+OH 1.40E13 0.0 14700.0 ! \[Alzueta et al. 2000\]

PC6H4O2+OH=C6H3O2+H2O 1.00E06 2.0 4000.0 ! \[Alzueta et al. 2000\]

C6H3O2+H=PC6H4O2 1.00E14 0.0 0.0 ! \[Alzueta et al. 2000\]

C6H3O2+H=2C2H2+2CO 1.00E14 0.0 0.0 ! \[Alzueta et al. 1998\]

C6H3O2+O=C2H2+HCCO+2CO 1.00E14 0.0 0.0 ! \[Alzueta et al. 1998\]

C6H3O3=C2H2+HCCO+2CO 1.00E12 0.0 50000.0 ! \[Alzueta et al. 1998\]

C6H3O3+H=C2H2+CH2CO+2CO 1.00E14 0.0 0.0 ! \[Alzueta et al. 2000\]

!

!

! C7H7 = C6H5CH2 BENZYL reactions

!

C6H5+CH3=C6H5CH2+H 3.61E17 -0.76 20250.0 ! \[QRRK-HR, 1 atm\]\[ae\]

CH2CHCCH+C3H3=C6H5CH2 7.25E18 -2.770 -13860.0 ! \[QRRK-HR, 1 atm\]\[c\]

!C6H5CH2+C6H5OH=C6H5CH3+C6H5O 1.05E11 0.0 9500.0 ! \[Emdee et al. 1992\]

!C6H5CH2+HO2=C6H5+CH2O+OH 5.00E12 0.0 0.0 ! \[Hippler et al. 1990\]

!

!

! C7H8 = C6H5CH3 TOLUENE

!

!C6H5CH2+H=C6H5CH3 2.59E14 0.0 0.0 ! \[Baulch et al. 1994\]

!C6H5+CH3=C6H5CH3 2.82E44 -9.36 14310.0 ! \[QRRK-HR, 1 atm\]\[ae\]

!C6H5CH3+O2=C6H5CH2+HO2 3.00E14 0.0 41400.0 ! \[Emdee et al. 1992\]

!C6H5CH3+OH=C6H5CH2+H2O 1.26E13 0.0 2583.0 ! \[Emdee et al. 1992\]

!C6H5CH3+H=C6H5CH2+H2 1.20E14 0.0 8235.0 ! \[Emdee et al. 1992\]

!C6H5CH3+H=C6H6+CH3 1.20E13 0.0 5148.0 ! \[Emdee et al. 1992\]

!C6H5CH3+CH3=C6H5CH2+CH4 3.16E11 0.0 9500.0 ! \[Emdee et al. 1992\]

!C6H5CH3+C6H5=C6H5CH2+C6H6 2.10E12 0.0 4400.0 ! \[Emdee et al. 1992\]

C6H5CH3+C2H3=C6H5CH2+C2H4 3.98E12 0.0 8000.0 ! \[Zhang and McKinnon
1995\]

CH2CHCHCH+aC3H4=C6H5CH3+H 2.00E11 0.0 3700.0 ! \[Kern et al. 1988\]

CH2CHCHCH+pC3H4=C6H5CH3+H 3.16E11 0.0 3700.0 ! \[Cole et al. 1984\]

!

!

! HYDROXYTOLUENE (C7H8O)

!

C6H5O+CH3=HOC6H4CH3 1.00E12 0.0 0.0 ! \[Lin and Lin 1986\]

!HOC6H4CH3+H=C6H5CH3+OH 2.21E13 0.0 7910.0 ! \[Emdee et al. 1992\]

!HOC6H4CH3+H=C6H5OH+CH3 1.20E13 0.0 5148.0 ! \[Emdee et al. 1992\]

!

!

! Benzaldehyde (C6H5CHO) and benzoyl (C6H5CO)

!

!?C6H5CH2+O=C6H5CHO+H 1.58E13 0.0 0.0 ! \[Brezinsky et al. \'84\]

C6H5CHO=C6H5CO+H 3.98E15 0.0 83660.0 ! \[Grela and Colussi \'86\]

!C6H5CHO+O=C6H5CO+OH 6.03E12 0.0 1810.0 ! \[Baulch et al. \'94\]

!C6H5CHO+OH=C6H5CO+H2O 7.83E12 0.0 0.0 ! \[Baulch et al. \'94\]\[af\]

!C6H5CO=C6H5+CO 3.98E14 0.0 29410.0 ! \[Solly and Benson \'71\]

!

!

! Benzylalcohol (C6H5CH2OH)

!

!C6H5CH2+OH=C6H5CH2OH 2.00E13 0.0 0.0 ! \[Hippler et al. 1990\]

!

!

! Methylphenylether (C6H5OCH3)

!

C6H5O+CH3=C6H5OCH3 1.21E13 0.0 0.0 ! \[Tsang/Hampson \'86

! for CH3+CH3O\]

C6H5+CH3O=C6H5OCH3 1.21E13 0.0 0.0 ! \[Tsang/Hampson \'86

! for CH3+CH3O\]

!

!

! Biphenylether (C6H5OC6H5)

!

C6H5+C6H5O=C6H5OC6H5 1.21E13 0.0 0.0 ! \[Tsang/Hampson \'86

! for CH3+CH3O\]

!

!

! PHENYLACETYLENE (C8H6 = C6H5C2H)and phenylcarbene (C6H5CH)

!

C6H6+C2H=C6H5C2H+H 1.00E12 0.0 0 ! \[Colket 1986\]

C6H5+C2H2=C6H5C2H+H 1.80E16 -0.62 17435.0 ! \[Richter et al. 2001\]

!?C6H5C2H+H=C6H4C2H+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

!C6H5C2H+OH=C6H4C2H+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder 1985,

! for C6H6+OH\]

!C6H5C2H+CH3=C6H4C2H+CH4 1.67E12 0.0 15057 ! \[Marinov et al. 1996\]

C6H4C2H+H=C6H5C2H 1.11E16 -0.817 690 ! \[Mebel et al. 2001,

! for C6H5+H=C6H6\]

C6H5+C2H=C6H5C2H 2.54E17 -1.489 1541 ! \[Zhang and McKinnon 1995\]

C6H5+CH2CHCCH=C6H5C2H+C2H3 3.20E11 0.0 1350 ! \[Harris et al. 1988\]

CH2CHCHCH+C4H2=C6H5C2H+H 3.16E11 0.0 1800 ! \[Cole et al. 1984\]

HCCHCCH+C4H2=C6H4C2H 7.00E14 -0.86 6370.0 ! \[n-C4H3+C2H2,

! Westmoreland et al. 1989\]

C6H5+C2H2=C6H5CHCH 6.70E34 -7.04 10987 ! \[Richter et al. 2001\]

C6H5CHCH+H=C6H5C2H+H2 9.57E14 -0.25 720 ! \[QRRK-HR, 1 atm\]\[ag\]

C6H5CHCH=C6H5C2H+H 2.74E22 -4.061 37040 ! \[Knyazev et al. 1996b

! for C2H3=C2H2+H\]

C6H5C2H+O=C6H5CH+CO 3.60E12 0.0 633 ! \[Eichholtz et al. \'94\]

C6H5CH+H=C6H5CH2 1.00E13 0.0 0 ! \[guess, p.w.\]

C6H5CH2+H=C6H5CH+H2 6.03E13 0.0 15103 ! \[Baulch et al. 1992

! for CH3+H=HCH(T)+H2\]

C6H5CH+O=C6H6+CO 1.00E13 0.0 0 ! \[guess, p.w.\]

C6H5CH+OH=C6H6+HCO 1.00E13 0.0 0 ! \[guess, p.w.\]

!

!

! STYRENE (C8H8 = C6H5C2H3 PHENYLETHYLENE)

!

C6H5+C2H3=C6H5C2H3 1.50E22 -2.601 6280 ! \[QRRK-HR, 1 atm\]\[c\]

C6H5CHCH+H=C6H5C2H3 1.54E13 -0.99 -6880 ! \[QRRK-HR, 1 atm\]\[ag\]

C6H5+CH2CHCCH=C6H5C2H3+C2H 3.20E11 0.0 1900 ! \[Harris et al. 1988\]

C6H5+CH2CHCHCH2=C6H5C2H3+C2H3 3.20E11 0.0 1900 ! \[Harris et al. 1988\]

CH2CHCCH+CH2CHCCH=C6H5C2H3 1.50E14 0.0 38000 ! \[Lundgard and Heicklen
1984\]

CH2CHCHCH+CH2CHCCH=C6H5C2H3+H 3.16E11 0.0 600 ! \[Cole et al. 1984\]

C6H5C2H3=C6H6+C2H2 1.58E11 0.0 58440 ! \[Mueller-Markgraf/Troe 1988\]

!?C6H5+C2H4=C6H5C2H3+H 2.51E12 0.0 6200 ! \[Fahr and Stein, \'88\]

C6H5C2H3+H=C6H5CHCH+H2 5.07E07 1.93 12951 ! \[Knyazev et al. 1996a,

! for C2H4+H\]

!?C6H5C2H3+OH=C6H5CHCH+H2O 2.02E13 0.0 5955 ! \[Miller and Melius 1992

! for C2H4+OH\]

C6H6+C2H3=C6H5C2H3+H 7.94E11 0.0 6400 ! \[Fahr and Stein 1988\]

C6H5+C2H2=C6H4C2H3 1.10E41 -8.61 18152 ! \[Richter et al. 2001\]

C6H4C2H3+H=C6H5C2H3 1.11E16 -0.817 690 ! \[Mebel et al. 2001,

! for C6H5+H\]

!C6H5C2H3+H=C6H4C2H3+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

!C6H5C2H3+OH=C6H4C2H3+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder
1985,

! for C6H6+OH\]

!

!

! PHENYLETHANE

!

!C6H5CH2+CH3=C6H5C2H5 1.19E13 0.0 221.0 ! \[Brand et al. 1990\]

!?C6H5C2H5+H=C6H6+C2H5 1.20E13 0.0 5100.0 ! \[Zhang and McKinnon 1995\]

!C6H5C2H5+OH=C6H5C2H3+H2O+H 8.34E12 0.0 2583.0 ! \[Emdee et al. 1992\]

!C6H5C2H5+H=C6H5C2H3+H2+H 8.00E13 0.0 8235.0 ! \[Emdee et al. 1992\]

!?C6H5C2H5+O2=C6H5C2H3+HO2+H 2.00E14 0.0 41400.0 ! \[Emdee et al. 1992\]

!?C6H5C2H5=C6H5C2H3+H2 5.01E12 0.0 64000.0 ! \[Clark and Price 1970\]

!

!

! BIPHENYL

!

C6H5+C6H5=biphenyl 2.00E26 -3.90 6320 ! \[QRRK-HR, 1 atm\]\[ah\]

C6H5+C6H6=biphenyl+H 2.22E83 -20.79 46890 ! \[Park et al. 1999, 1
atm\]\[ai\]

biphenyl+H=C12H9+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

biphenyl+OH=C12H9+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder 1985,

! for C6H6+OH\]

C6H5+C3H3=C6H5C3H2+H 3.00E12 0.0 0 ! \[D\'Anna and Violi 1998\]

C6H5C3H2+C3H3=C12H9+H 3.00E12 0.0 0 ! \[D\'Anna and Violi 1998\]
(vb,2001,k/10)

C12H9+H=biphenyl 2.50E20 -1.79 2880 ! \[QRRK-HR, 1 atm\]\[aj\]

!

!&&&&&&&&&&&&

!

! Naphthalene (C10H8)

!

2C-C5H5=C10H8+2H 5.00E12 0.0 8000.0 ! \[0.25 \* Marinov

! et al. 1998\]

!!D\'Anna et al,c&f, 2000,, p.418, const 3.8e12: c&f,2001,125:1201, they
change k=3.e11 (here 1500K-1.4e12)

C6H5+HCCHCCH=C10H8 6.62E35 -6.485 15420.0 ! \[QRRK-HR, 1 atm\]\[c\]

C6H5CH2+C3H3=C10H8+H+H 3.00E12 0.0 0.0 ! \[D\'Anna and Violi
1998\],vb,2001-k/10

!A1C2H\*2+C2H2=C10H7\*1 4.67E06 1.787 3262.0 ! \[ak\]

C6H4C2H+C2H2=C10H7\*1 4.67E06 1.787 3262.0 ! \[ak\]

C6H5+HCCHCCH=C10H7\*2+H 2.43E31 -4.541 36700.0 ! \[QRRK-HR, 1 atm\]\[c\]

C10H8+H=C10H7\*1+H2 3.23E07 2.095 15842.0 ! \[Mebel et al. 1997,

! for C6H6+H\]

C10H8+H=C10H7\*2+H2 3.23E07 2.095 15842.0 ! \[Mebel et al. 1997,

! for C6H6 + H\]

C10H8+OH=C10H7\*1+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder

! 1985, for C6H6+OH\]

C10H8+OH=C10H7\*2+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder

! 1985, for C6H6+OH\]

C10H8+CH3=C10H7\*1+CH4 2.00E12 0.0 15060.0 ! \[Zhang et al. 1989,

! C6H6+CH3\]

C10H8+CH3=C10H7\*2+CH4 2.00E12 0.0 15060.0 ! \[Zhang et al. 1989,

! C6H6+CH3\]

C10H7\*1+H=C10H8 1.11E16 -0.817 690.0 ! \[Mebel et al. 2001,

! for C6H5+H=C6H6\]

C10H7\*1+H=A2T1+H2 9.17E-22 10.28 6175.0 ! \[Mebel et al. 2001,

! for C6H5+H=BENZYNE+H2\]

C10H7\*2+H=C10H8 1.11E16 -0.817 690.0 ! \[Mebel et al. 2001,

! for C6H5+H=C6H6\]

C10H7\*2+H=A2T2+H2 9.17E-22 10.28 6175.0 ! \[Mebel et al. 2001,

! for C6H5+H=BENZYNE+H2\]

!

!

! Formation of A21C6H4 and A22C6H4

!

A2T1+BENZYNE=A21C6H4 3.20E23 -3.22 5070.0 ! \[QRRK-HR, 1 atm\]\[al\]

A2T2+BENZYNE=A22C6H4 3.20E23 -3.22 5070.0 ! \[QRRK-HR, 1 atm\]\[al\]

!

!

! Naphthol and indene

!

C10H7\*1+O2=C10H7O-1+O 3.40E30 -5.10 12950.0 ! \[QRRK-HR, 1 atm,

! for C6H5+O2\]

C10H7\*1+OH=C10H7O-1+H 5.00E13 0.0 0.0 ! \[Miller and Melius

! 1992, for C6H5+OH\]

C10H7\*2+O2=C10H7O-2+O 3.40E30 -5.10 12950.0 ! \[QRRK-HR, 1 atm,

! for C6H5+O2\]

C10H7\*2+OH=C10H7O-2+H 5.00E13 0.0 0.0 ! \[Miller and Melius

! 1992, for C6H5+OH\]

C10H7O-1+H=C10H7OH-1 3.47E29 -4.303 10230.0 ! \[QRRK-HR, 1 atm,

! for C6H5O+H\]

C10H7OH-1+H=C10H7O-1+H2 1.15E14 0.0 12400.0 ! \[Emdee et al. 1992,

! for C6H5OH+H\]

C10H8+OH=C10H7OH-1+H 1.56E24 -3.19 16900.0 ! \[QRRK-HR, 1 atm,

! for C6H6+OH\]

C10H7OH-1+OH=C10H7O-1+H2O 1.39E08 1.43 -962.0 ! \[Shandross et al. 1996,

! C6H5OH+OH\]

C10H7O-2+H=C10H7OH-2 3.47E29 -4.303 10230.0 ! \[QRRK-HR, 1 atm,

! for C6H5O+H\]

C10H7OH-2+H=C10H7O-2+H2 1.15E14 0.0 12400.0 ! \[Emdee et al. 1992,

! for C6H5OH+H\]

C10H8+OH=C10H7OH-2+H 1.56E24 -3.19 16900.0 ! \[QRRK-HR, 1 atm,

! for C6H6+OH\]

C10H7OH-2+OH=C10H7O-2+H2O 1.39E08 1.43 -962.0 ! \[Shandross et al. 1996,

! C6H5OH+OH\]

C10H7O-1=INDENE\*+CO 2.51E11 0.0 43900 ! \[Lin and Lin 1986,

! for C6H5O\]

C10H7O-2=INDENE\*+CO 2.51E11 0.0 43900 ! \[Lin and Lin 1986,

! for C6H5O\]

INDENE+H=INDENE\*+H2 1.48E14 0.0 13585 ! \[Knyazev et al. 1996a,

! for CH4+H\]

INDENE+OH=INDENE\*+H2O 1.57E07 1.83 2780 ! \[Baulch et al. 1992,

! for CH4+OH\]

INDENE+O=INDENE\*+OH 6.92E08 1.56 8490 ! \[Baulch et al. 1992,

! for CH4+O\]

INDENE\*+H=INDENE 2.00E14 0.0 0.0 ! \[Marinov et al. 1996\]

C6H5CH2+C2H2=INDENE+H 3.20E11 0.0 7000 ! \[Marinov et al. 1996\]

INDENE\*+O=C6H5CHCH+CO 1.00E14 0.0 0.0 ! \[Marinov et al. 1996\]

!

!

! Methylnapththalene Formation

!

C10H7\*1+CH3=A2CH2-1+H 6.30E14 0.26 27320.0 ! \[QRRK-HR, 1 atm\]\[am\]

C10H7\*2+CH3=A2CH2-2+H 6.30E14 0.26 27320.0 ! \[QRRK-HR, 1 atm\]\[am\]

C10H7\*1+CH3=A2CH3-1 1.85E32 -5.70 8890.0 ! \[QRRK-HR, 1 atm\]\[am\]

C10H7\*2+CH3=A2CH3-2 1.85E32 -5.70 8890.0 ! \[QRRK-HR, 1 atm\]\[am\]

A2CH2-1+H=A2CH3-1 1.00E14 0.0 0. ! \[Marinov et al. 1996\]

A2CH2-2+H=A2CH3-2 1.00E14 0.0 0. ! \[Marinov et al. 1996\]

A2CH3-1+H=C10H8+CH3 1.20E13 0.0 5148. ! \[Marinov et al. 1996\]

A2CH3-2+H=C10H8+CH3 1.20E13 0.0 5148. ! \[Marinov et al. 1996\]

!

!

! 1-and-2-naphthylacetylene

!

C10H7\*1+C2H2=A2C2H-1+H 9.90E-6 5.59 10748. ! \[Richter et al. 2001\]

C10H7\*2+C2H2=A2C2H-2+H 3.89E17 -0.87 19780. ! \[QRRK-HR, 1 atm\]\[an\]

A2VINP+H=A2C2H-2+H2 9.57E14 -0.25 720. ! \[QRRK-HR, 1 atm,

! for C6H5CHCH+H\]

A2VINP+H=A2C2H-1+H2 9.57E14 -0.25 720. ! vb-05/30/02-\[QRRK-HR, 1 atm,

! for C6H5CHCH+H\]

!

!

! 2-vinylnaphthalene and its radical

!

C10H7\*2+C2H4=A2C2H3-2+H 2.51E12 0.0 6200. ! \[Fahr and Stein 1988,

! for C6H5+C2H4\]

C10H8+C2H3=A2C2H3-2+H 7.94E11 0.0 6399. ! \[Fahr and Stein 1988,

! for C6H6+C2H3\]

C10H7\*2+C2H2=A2VINP 1.16E35 -7.04 11720. ! \[QRRK-HR, 1 atm\]\[an\]

A2VINP=A2C2H-2+H 2.74E22 -4.061 37040. ! \[Knyazev et al. 1996b

! for C2H3=C2H2+H\]

A2VINP+H=A2C2H3-2 1.54E13 -0.99 -6880. ! \[QRRK-HR, 1 atm,

! for C6H5CHCH+H\]

!

!

! Biphenylene and Acenaphthylene

!

BENZYNE+BENZYNE=BIPHEN 4.60E12 0.0 0.0 ! \[Porter and Steinfeld

! 1968\]

BIPHENH=BIPHEN+H 1.30E16 0.0 33203.0 ! \[Mebel et al. 1997,

! for C6H7=C6H6+H\]

BIPHENH+H= BIPHEN+H2 6.02E12 0.0 0.0 ! \[Mebel et al. 1997,

! for C6H7+H=C6H6+H2\]

BIPHENH=A2R5+H 1.00E13 0.0 20000.0 ! \[estimate, p.w.\]

C10H7\*1+C2H2=A2R5+H 2.29E17 -0.976 14548 ! \[Richter et al. 2001\]

A2R5+H=A2R5\*1+H2 3.23E07 2.095 19800 ! \[Mebel et al. 1997,

! adjusted\]

A2R5+H=A2R5\*3+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A2R5+H=A2R5\*4+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A2R5+H=A2R5\*5+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A2R5+OH=A2R5\*1+H2O 2.10E13 0.0 8600 ! \[Harris et al. 1988,

! adjusted\]

A2R5+OH=A2R5\*3+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A2R5+OH=A2R5\*4+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A2R5+OH=A2R5\*5+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A2R5\*1+H=A2R5 1.26E20 -1.81 2900 ! \[QRRK-HR, 1 atm\]

A2R5\*1+H=A2R5T+H2 1.92E-14 8.65 18600 ! \[QRRK-HR, 1 atm\]

A2R5\*1+OH=A2R5T+H2O 1.00E13 0.0 0 ! \[0.5 \* Lindstedt and

! Skevis 1994\]

A2R5\*1+O=A2R5T+OH 1.00E13 0.0 0 ! \[0.5 \* Lindstedt

! and Skevis 1994\]

A2R5\*3+H=A2R5 7.00E19 -1.73 2790 ! \[QRRK-HR, 1 atm\]

A2R5\*4+H=A2R5 7.00E19 -1.73 2790 ! \[QRRK-HR, 1 atm\]

A2R5\*5+H=A2R5 7.00E19 -1.73 2790 ! \[QRRK-HR, 1 atm\]

!

!

! Acenaphthene

!

C10H7\*1+C2H4=A2R5H2+H 2.51E12 0.0 6200. ! \[Fahr and Stein 1988,

! for C6H5+C2H4\]

C10H7\*1+C2H2=HA2R5 4.60E41 -9.00 15525. ! \[Richter et al. 2001\]

HA2R5+H=A2R5+H2 1.81E12 0.0 0. ! \[Tsang et al. 1986,

! for C2H5+H\]

HA2R5+OH=A2R5+H2O 2.41E13 0.0 0. ! \[Tsang et al. 1986,

! for C2H5+OH\]

HA2R5+H=A2R5H2 1.00E14 0.0 0. ! \[Sillesen 1993,

! for C2H5+H=C2H6\]

A2R5H2+H=HA2R5+H2 5.40E02 3.5 5210. ! \[Miller and Melius 1992,

! for C2H6+H\]

A2R5H2+OH=HA2R5+H2O 8.70E09 1.05 1810. ! \[Miller and Melius 1992,

! for C2H6+OH\]

A2R5H2=A2R5+H2 4.70E13 0.0 61600. ! \[Orchard and Thrush 1973 for

! 1,3-cycohexadiene=C6H6+H2\]

!

!

! Ethynylacenaphthylene formation

!

A2R5\*1+C2H2=A2R5YNE1+H 1.51E17 -0.72 20230. ! \[QRRK-HR, w/o is., 1
atm\]

A2R5\*3+C2H2=A2R5YNE3+H 1.51E17 -0.72 20230. ! \[QRRK-HR, w/o is., 1
atm\]

A2R5\*4+C2H2=A2R5YNE4+H 1.51E17 -0.72 20230. ! \[QRRK-HR, w/o is., 1
atm\]

A2R5\*5+C2H2=A2R5YNE5+H 4.43E-6 5.71 11070. ! \[QRRK-HR, w/ is., 1 atm\]

!

!

! Cyclopenta\[fg\]acenaphthalene

!

A2R5\*5+C2H2=A2R5R5+H 4.11E15 -0.443 14420. ! \[QRRK-HR, isom., 1 atm\]

!

!

! PHENANTHRENE (A3)

!

C12H9+C2H2=A3+H 1.87E07 1.787 3262 ! \[HP-limit for 1-C10H7+C2H2,

! O. Mazyar in Richter et al. 2001\]

INDENE\*+C-C5H5=A3+2H 5.00E12 0.0 8000 ! \[0.5\*Marinov et al 1997\]

!!D\'Anna et al, 2000,cf,418, const3.8e12, lindstedt A increase by
coeff.2

A2C2H-2+H=A2C2H-2\*1+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A2C2H-2+OH=A2C2H-2\*1+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder
1985,

! for C6H6+OH\]

A2C2H-2\*1+C2H2=A3\*1 4.67E06 1.787 3262 ! \[HP-limit for

! C10H7\*1+C2H2/4\]

A2C2H-1+H=A2C2H-1\*2+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A2C2H-1+OH=A2C2H-1\*2+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder
1985,

! for C6H6+OH\]

A2C2H-1\*2+C2H2=A3\*4 4.67E06 1.787 3262 ! \[HP-limit for

! C10H7\*1+C2H2/4\]

C6H5C2H+C6H5=A3+H 9.55E11 0.0 4308 ! \[Park et al. 1999,

! for C6H5+C6H6\]\[ao\]

!A1C2H\*2+C6H6=A3+H 9.55E11 0.0 4308 ! \[Park et al. 1999,

! for C6H5+C6H6\]\[ao\]

C6H4C2H+C6H6=A3+H 9.55E11 0.0 4308 ! \[Park et al. 1999,

! for C6H5+C6H6\]\[ao\]

A3+H=A3\*1+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A3+H=A3\*2+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A3+H=A3\*4+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A3+H=A3\*9+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A3+OH=A3\*1+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder 1985,

! for C6H6+OH\]

A3+OH=A3\*2+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder 1985,

! for C6H6+OH\]

A3+OH=A3\*4+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder 1985,

! for C6H6+OH\]

A3+OH=A3\*9+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder 1985,

! for C6H6+OH\]

A3\*1+H=A3 2.02E15 -0.30 330 ! \[QRRK-HR, 1 atm\]\[aj\]

A3\*2+H=A3 2.02E15 -0.30 330 ! \[QRRK-HR, 1 atm\]\[aj\]

A3\*4+H=A3 2.02E15 -0.30 330 ! \[QRRK-HR, 1 atm\]\[aj\]

A3\*9+H=A3 2.02E15 -0.30 330 ! \[QRRK-HR, 1 atm\]\[aj\]

!

!

! ANTHRACENE

!

A2C2H-2+H=A2C2H-2\*3+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A2C2H-2+OH=A2C2H-2\*3+H2O 2.11E13 0.0 4571 ! \[Madronich and Felder
1985,

! for C6H6+OH\]

A2C2H-2\*3+C2H2=A3L\*1 4.67E06 1.787 3262 ! \[ak\]

C10H7\*2+C4H2=A3L\*2 4.67E06 1.787 3262 ! \[ak\]

A3L + H = A3L\*1 + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A3L + OH = A3L\*1 + H2O 2.11E13 0.0 4571 ! \[Madronich and Felder 1985,

! for C6H6+OH\]

A3L\*1+H=A3L 2.02E15 -0.30 330 ! \[QRRK-HR, 1 atm,

! for A3\*1+H=A3\]

A3L + H = A3L\*2 + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A3L + OH = A3L\*2 + H2O 2.11E13 0.0 4571 ! \[Madronich and Felder 1985,

! for C6H6+OH\]

A3L\*2+H=A3L 2.02E15 -0.30 330 ! \[QRRK-HR, 1 atm,

! for A3\*1+H=A3\]

A3L + H = A3L\*9 + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997,

! for C6H6+H\]

A3L + OH = A3L\*9 + H2O 2.11E13 0.0 4571 ! \[Madronich and Felder 1985,

! for C6H6+OH\]

A3L\*9+H=A3L 2.02E15 -0.30 330 ! \[QRRK-HR, 1 atm,

! for A3\*1+H=A3\]

A3L=A3 7.94E12 0.0 65000 ! \[Colket and Seery 1994\]

!

!

! ACEPHENANTHRYLENE

!

A3\*1+C2H2=A3R5+H 1.83E13 0.295 14940 ! \[QRRK-HR; A3 w/ iso.\]

A3\*9+C2H2=A3R5+H 1.83E13 0.295 14940 !vb,05/02,?

A2T1+BENZYNE=A3R5 2.64E32 -4.88 42450 ! \[QRRK-HR, 1 atm\]

A2T2+BENZYNE=A3R5 2.64E32 -4.88 42450 ! \[QRRK-HR, 1 atm\]

A2R5YNE4+H=A2R5YN4\*5+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A2R5YNE4+OH=A2R5YN4\*5+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A2R5YN4\*5+C2H2=A3R5\*7 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

A3R5\*7 + H = A3R5 5.00E13 0.0 0 ! \[estimate, p.w.\]

A2R5YNE5+H=A2R5YN5\*4+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A2R5YNE5+OH=A2R5YN5\*4+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A2R5YN5\*4+C2H2=A3R5\*10 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

A3R5\*10 + H = A3R5 5.00E13 0.0 0 ! \[estimate, p.w.\]

!

!

!ACEANTHRYLENE

!

A3L\*1+C2H2=A3LR5+H 1.83E13 0.295 14940 ! \[QRRK-HR; A3 w/ iso.\]

A3L\*9+C2H2=A3LR5+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

A2T1+BENZYNE=A3LR5 3.09E36 -6.29 42180 ! \[QRRK-HR, 1 atm\]

A2T2+BENZYNE=A3LR5 3.09E36 -6.29 42180 ! \[QRRK-HR, 1 atm\]

A2R5YNE3+H=A2R5YN3\*4+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A2R5YNE3+OH=A2R5YN3\*4+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A2R5YNE4+H=A2R5YN4\*3+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A2R5YNE4+OH=A2R5YN4\*3+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A2R5YN3\*4+C2H2=A3LR5\*S 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

A2R5YN4\*3+C2H2=A3LR5\*S 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

A3LR5\*S + H = A3LR5 5.00E13 0.0 0 ! \[estimate, p.w.\]

!

!

! CHRYSENE

!

A3\*2 + C2H2 = A3C2H-2 + H 2.08E15 -0.13 20860 ! \[QRRK-HR, w/o is.,
A3\]

A3C2H-2 + H = A3C2H-2\*S + H2 3.23E07 2.095 15842 ! \[Mebel et al.
1997\]

A3C2H-2 + OH = A3C2H-2\*S + H2O 2.10E13 0.0 4600 ! \[Harris et al.
1988\]

A3C2H-2\*S + C2H2 = CHRYSEN\*1 1.87E07 1.787 3262 ! \[O. Mazyar,
HP-limit\]

A3\*1 + C2H2 = A3C2H-1 + H 4.63E-7 6.03 11850 ! \[QRRK-HR,A3,w/ is.\]

A3C2H-1 + H = A3C2H-1\*P + H2 3.23E07 2.095 15842 ! \[Mebel et al.
1997\]

A3C2H-1 + OH = A3C2H-1\*P + H2O 2.10E13 0.0 4600 ! \[Harris et al.
1988\]

A3C2H-1\*P + C2H2 = CHRYSEN\*4 1.87E07 1.787 3262 ! \[O. Mazyar,
HP-limit\]

!

C10H7\*2+C6H5C2H=CHRYSEN+H 8.51E11 0.0 3986 ! \[Park et al. 99,

! HP-limit\]

!C10H8+A1C2H\*2=CHRYSEN+H 8.51E11 0.0 3986 ! \[Park et al. 99,

! HP-limit\]

C10H8+C6H4C2H=CHRYSEN+H 8.51E11 0.0 3986 ! \[Park et al. 99,

! HP-limit\]

A2C2H-1\*2+C6H6=CHRYSEN+H 8.51E11 0.0 3986 ! \[Park et al. 99,

! HP-limit\]

CHRYSEN+H=CHRYSEN\*1+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

CHRYSEN+H=CHRYSEN\*4+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

CHRYSEN+H=CHRYSEN\*5+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

CHRYSEN+OH=CHRYSEN\*1+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

CHRYSEN+OH=CHRYSEN\*4+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

CHRYSEN+OH=CHRYSEN\*5+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

CHRYSEN\*1 + H = CHRYSEN 5.00E13 0.0 0 ! \[estimate, p.w.\]

CHRYSEN\*4 + H = CHRYSEN 5.00E13 0.0 0 ! \[estimate, p.w.\]

CHRYSEN\*5 + H = CHRYSEN 5.00E13 0.0 0 ! \[estimate, p.w.\]

!

!

! BENZO\[a\]PYRENE

!

CHRYSEN\*4+C2H2=BAPYR+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

CHRYSEN\*5+C2H2=BAPYR+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

!

!

! Benzo\[a\]anthracene

!

A3L\*1+C2H2=A3LC2H-1+H 4.63E-7 6.03 11850 ! \[QRRK-HR,A3,w/ is.\]

A3LC2H-1+H=A3LC2H-1P+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A3LC2H-1+OH=A3LC2H-1P+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A3LC2H-1P+C2H2=A4\*1 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

A3L\*2+C2H2=A3LC2H-2+H 2.08E15 -0.13 20860 ! \[QRRK-HR, w/o is., A3\]

A3LC2H-2+H=A3LC2H-2S+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A3LC2H-2+OH=A3LC2H-2S+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A3LC2H-2S+C2H2=A4\*4 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

!

C10H7\*2+C6H5C2H=A4+H 8.51E11 0.0 3986 ! \[Park et al. 1999

! HP-limit\]

C10H8+C6H4C2H=A4+H 8.51E11 0.0 3986 ! \[Park et al. 1999

! HP-limit\]

A4+H=A4\*1+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A4+H=A4\*12+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A4+H=A4\*4+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A4+OH=A4\*1+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A4+OH=A4\*12+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A4+OH=A4\*4+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A4\*1+H=A4 5.00E13 0.0 0 ! \[estimate, p.w.\]

A4\*4+H=A4 5.00E13 0.0 0 ! \[estimate, p.w.\]

A4\*12+H=A4 5.00E13 0.0 0 ! \[estimate, p.w.\]

!

!

! NAPHTHACENE

!

A3LC2H-2+H=A3LC2H-2P+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A3LC2H-2+OH=A3LC2H-2P+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A3LC2H-2P+C2H2=A4L\*S 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

A4L\*S+H=A4L 5.00E13 0.0 0 ! \[estimate, p.w.\]

!

!

! Benzo\[b\]fluoranthene

!

A3\*1+C6H5=BBFLUOR+H+H 5.00E12 0.0 0 ! \[Marinov et al. 1996\]

A3\*1+C6H6=BBFLUOR+H2+H 4.00E11 0.0 4000 ! \[Marinov et al. 1996\]

A3\*9+C6H5=BBFLUOR+H+H 5.00E12 0.0 0 ! \[Marinov et al. 1996\]

A3\*9+C6H6=BBFLUOR+H2+H 4.00E11 0.0 4000 ! \[Marinov et al. 1996\]

!

!

! Benzo\[k\]fluoranthene

!

C10H7\*2+C10H7\*1=BKFLUOR+H+H 5.00E12 0.0 0 ! \[Marinov et al. 1996\]

C10H8+C10H7\*2=BKFLUOR+H2+H 4.00E11 0.0 4000 ! \[Marinov et al. 1996\]

C10H8+C10H7\*1=BKFLUOR+H2+H 4.00E11 0.0 4000 ! \[Marinov et al. 1996\]

!

!

! Indeno\[1,2,3-cd\]pyrene

!

PYRENE\*1+C6H5=INPYR+H+H 5.00E12 0.0 0 ! \[Marinov et al. 1996\]

PYRENE\*1+C6H6=INPYR+H2+H 4.00E11 0.0 4000 ! \[Marinov et al. 1996\]

BBFLUOR+H=BBFLUOR\*S+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

BBFLUOR+OH=BBFLUOR\*S+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

BBFLUOR\*S+C2H2=INPYR+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

!

!

! Cyclopenta\[def\]phenanthrene

!

A3\*4+CH3=A3CH2+H 5.00E13 0.0 0 ! \[Marinov et al. 1996\]

A3CH2+H=A3CH3 1.00E14 0.0 0 ! \[Marinov et al. 1996\]

A3CH3+H=A3CH2+H2 3.98E02 3.44 3120 ! \[Park and Lin 1997\]

A3CH3+H=A3+CH3 5.78E13 0.0 8090 ! \[Park and Lin 1997\]

A3CH3+OH=A3CH2+H2O 1.26E13 0.0 2583 ! \[Emdee et al. 1992\]

A3CH2 = A3CH2R+H 1.00E13 0.0 12000 ! \[estimate, p.w.\]

!

!

! Benzo\[a\]fluorene

!

C10H8+C6H5CH2=BENZNAP+H 1.20E12 0.0 15940 ! \[Robough and Tsang 1986\]

C10H7\*2+C6H5CH2=BENZNAP 1.19E13 0.0 220 ! \[Yu and Lin 1994b\]

BENZNAP+H=BENZNAP\*P+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

BENZNAP+OH=BENZNAP\*P+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

BENZNAP\*P=C17H12+H 1.00E13 0.0 12000 ! \[estimate, p.w.\]

!

!

! FLUORENE

!

C6H6+C6H5CH2=BENZYLB+H 1.20E12 0.0 15940 ! \[Robaugh and Tsang 1986\]

C6H5+C6H5CH2=BENZYLB 1.19E13 0.0 220 ! \[Yu and Lin 1994b\]

BENZYLB+H=BENZYLB\*+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

BENZYLB+OH=BENZYLB\*+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

BENZYLB\*=FLUORENE+H 4.00E11 0.0 12000 ! \[estimate, p.w.\]

!

!

! 2-phenylnaphthalene

!

C10H7\*2+C6H5=A2C6H5-2 1.19E17 -1.16 1990 ! \[QRRK-HR, 1 atm\]

C10H7\*2+C6H6=A2C6H5-2+H 2.22E83 -20.79 46890 ! \[Park et al. 1999\]

C10H8+C6H5=A2C6H5-2+H 2.22E83 -20.79 46890 ! \[Park et al. 1999\]

!

!

! FLUORANTHENE

!

C10H7\*1+C6H5=FLTHN+H+H 1.39E13 0.0 111 ! \[Park and Lin 1997\]

C10H7\*1+C6H6=FLTHN+H+H2 8.51E11 0.0 3986 ! \[Park et al. 1999

! HP-limit\]

C10H8+C6H5=FLTHN+H+H2 8.51E11 0.0 3986 ! \[Park et al. 1999

! HP-limit\]

A2T1+BENZYNE=FLTHN 1.34E23 -2.76 22470 ! \[QRRK-HR, 1 atm\]

A2T2+BENZYNE=FLTHN 1.34E23 -2.76 22470 ! \[QRRK-HR, 1 atm\]

A2R5YNE1+H=A2R5YN1\*2+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

A2R5YNE1+OH=A2R5YN1\*2+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

A2R5YN1\*2+C2H2=FLTHN\*7 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

FLTHN+H=FLTHN\*1+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

FLTHN+OH=FLTHN\*1+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

FLTHN+H=FLTHN\*3+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

FLTHN+OH=FLTHN\*3+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

FLTHN\*7+H=FLTHN 5.00E13 0.0 0 ! \[estimate, p.w.\]

FLTHN\*1+H=FLTHN 5.00E13 0.0 0 ! \[estimate, p.w.\]

FLTHN\*3+H=FLTHN 5.00E13 0.0 0 ! \[estimate, p.w.\]

!

!

! Isomerizations

!

A21C6H4=FLTHN 8.51E12 0.0 62860 ! \[Brouwer and Troe 1988\]

A22C6H4=A3LR5 8.51E12 0.0 62860 ! \[Brouwer and Troe 1988\]

A3R5=FLTHN 8.51E12 0.0 62860 ! \[Brouwer and Troe 1988\]

A3LR5=A3R5 8.51E12 0.0 62860 ! \[Brouwer and Troe 1988\]

A3LR5=FLTHN 8.51E12 0.0 62860 ! \[Brouwer and Troe 1988\]

!

!

! Cyclopenta\[cd\]fluoranthene, benzo\[ghi\]fluoranthene,

! cyclopentabenzo\[ghi\]fluoranthene and cyclopentacorannulene

!

FLTHN\*3+C2H2=CPCDFLTH+H 1.43E13 0.353 15790 ! \[QRRK-HR, A4, 1 atm\]

CPCDFLTH+H=CPCDFLT\*S+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

CPCDFLTH+OH=CPCDFLT\*S+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

CPCDFLT\*S+C2H2=BGHIFR+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

BGHIF-+C2H2=BGHIFR+H 1.43E13 0.353 15790 ! \[QRRK-HR, A4, 1 atm\]

BGHIFR+H=BGHIFR\*S+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

BGHIFR+OH=BGHIFR\*S+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

BGHIFR\*S+C2H2=COR1+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

!

!

! PYRENE

!

A3\*4+C2H2=PYRENE+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

!

C6H4C2H+C6H5C2H= PYRENE + H 8.51E11 0.0 3986 ! \[Park et al. 1999

! HP-limit\]

!

PYRENE+H=PYRENE\*1+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

PYRENE+OH=PYRENE\*1+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

PYRENE+H=PYRENE\*2+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

PYRENE+OH=PYRENE\*2+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

PYRENE+H=PYRENE\*4+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

PYRENE+OH=PYRENE\*4+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

PYRENE\*1+H=PYRENE 5.00E13 0.0 0 ! \[estimate, p.w.\]

PYRENE\*2+H=PYRENE 5.00E13 0.0 0 ! \[estimate, p.w.\]

PYRENE\*4+H=PYRENE 5.00E13 0.0 0 ! \[estimate, p.w.\]

!

! Pyrene-Oxidation

!

PYRENE+OH=A3\*4+CH2CO 1.30E13 0.0 10600 ! \[Wang and Frenklach

! 1997\]

PYRENE+O=A3\*4+HCCO 2.20E13 0.0 4530 ! \[Wang and Frenklach

! 1997\]

PYRENE\*4+O2=A3\*4+2CO 2.10E12 0.0 7470 ! \[Wang and Frenklach

! 1997\]

!

! Ethynyl-pyrenes

PYRENE\*1+C2H2=PYC2H-1+H 7.92E-6 5.71 13330 ! \[QRRK-HR, A4, w/ is.\]

PYRENE\*2+C2H2=PYC2H-2+H 1.25E17 -0.56 22560 ! \[QRRK-HR, A4(si.= 2)\]

PYRENE\*4+C2H2=PYC2H-4+H 7.92E-6 5.71 13330 ! \[QRRK-HR, A4, w/ is.\]

!

!

! Benzo\[ghi\]fluoranthene

!

FLTHN\*1 + C2H2 = BGHIF + H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

FLTHN\*7 + C2H2 = BGHIF + H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

BGHIF+ H = BGHIF- + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

BGHIF + OH = BGHIF- + H2O 2.10E13 0.0 4600 ! \[Harris et al. 1997\]

!

!

! Cyclopenta\[cd\]pyrene

!

PYRENE\*1+C2H2=CPCDPYR+H 1.43E13 0.353 15790 ! \[QRRK-HR, A4, 1 atm\]

PYRENE\*4+C2H2=CPCDPYR+H 1.43E13 0.353 15790 ! \[QRRK-HR, A4, 1 atm\]

CPCDPYR+H=CPCDPYR\*S+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

CPCDPYR+OH=CPCDPYR\*S+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

!

!

! Dicyclopenta\[cd,fg\]pyrene

!

CPCDPYR\*S+C2H2=DCPCDFG+H 1.43E13 0.353 15790 ! \[QRRK-HR, A4, 1 atm\]

!

!\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*

!

BGHIF- + C2H2 = COR + H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

CPCDPYR\*S+C2H2=COR+H 1.43E13 0.353 15790 ! \[QRRK-HR, A4, 1 atm\]

COR + H = COR- + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

COR + OH = COR- + H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

!

COR- + C2H2 = COR1 + H 1.43E13 0.353 15790 ! \[QRRK-HR, A4, 1 atm\]

COR1 + H = COR1- + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

COR1 + OH = COR1- + H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

!

COR1- + C2H2 = COR2 + H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

COR2 + H = COR2- + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

COR2 + OH = COR2- + H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

!

COR2- + C2H2 = COR3 + H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

COR3 + H = COR3- + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

COR3 + OH = COR3- + H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

!

COR3- + C2H2 = COR4 + H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

COR4 + H = COR4- + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

COR4 + OH = COR4- + H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

COR4- + C2H2 = HB + H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

!

!

! Benzo\[a\]pyrene

!

A4\*1+C2H2=BAPYR+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

A4\*12+C2H2=BAPYR+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

PYC2H-1 + H=PYC2H-1\*P + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

PYC2H-1 + OH=PYC2H-1\*P + H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

PYC2H-2 + H = PYC2H-2\*S + H2 3.23E07 2.095 15842 ! \[Mebel et al.
1997\]

PYC2H-2 + OH=PYC2H-2\*S + H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

PYC2H-1\*P + C2H2 = BAPYR\*S 1.87E07 1.787 3262 ! \[O. Mazyar,
HP-limit\]

PYC2H-2\*S + C2H2 = BAPYR\*S 1.87E07 1.787 3262 ! \[O. Mazyar,
HP-limit\]

BAPYR\*S + H = BAPYR 5.00E13 0.0 0 ! \[estimate, p.w.\]

!

A2C2H-1\*2+C6H5C2H=BAPYR+H 8.51E11 0.0 3986 ! \[Park et al. 1999

! HP-limit\]

A2C2H-1+C6H4C2H=BAPYR+H 8.51E11 0.0 3986 ! \[Park et al. 1999

! HP-limit\]

!

! Benzo\[a\]pyrene-Oxidation

!

BAPYR+OH=PYC2H-2+CH2CO+H 6.50E12 0.0 10600 ! \[Wang and Frenklach 1997\]

BAPYR+O=PYC2H-2+CH2CO 1.10E13 0.0 4530 ! \[Wang and Frenklach 1997\]

BAPYR\*S+O2=PYC2H-2+HCO+CO 2.10E12 0.0 7470 ! \[Wang and Frenklach
1997\]

PYC2H-2+OH=PYRENE\*2+CH2CO 2.18E-4 4.5 -1000 ! \[Wang and Frenklach
1997\]

PYC2H-2+O=PYRENE\*2+HCCO 2.04E07 2.0 1900 ! \[Wang and Frenklach 1997\]

!

!

! Benzo\[e\]pyrene

!

PYC2H-4+H=PYC2H-4\*S+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

PYC2H-4+OH=PYC2H-4\*S+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

PYC2H-4\*S+C2H2=BEPYREN\*S 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

BEPYREN\*S + H = BEPYREN 5.00E13 0.0 0 ! \[estimate, p.w.\]

!

!

! Perylene and benzo\[ghi\]perylene

!

BEPYREN+H=BEPYREN\*S+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

BEPYREN+OH=BEPYREN\*S+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

BEPYREN\*S+C2H2=BGHIPER+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

C10H7\*1+C10H7\*1=PERYLEN+2H 1.39E13 0.0 111 ! \[Park and Lin 1997\]

C10H7\*1+C10H8=PERYLEN+H2+H 8.51E11 0.0 3986 ! \[Park et al. 1999

! HP-limit\]

PERYLEN+H=PERYLEN\*S+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

PERYLEN+OH=PERYLEN\*S+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

PERYLEN\*S+C2H2=BGHIPER+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

!

!

! Cyclopenta\[cd,fg\]benzo\[ghi\]perylene

!

BGHIPER+H=BGHIPE\*S1+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

BGHIPER+OH=BGHIPE\*S1+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

BGHIPE\*S1+C2H2=CPBPER+H 1.43E13 0.353 15790 ! \[QRRK-HR, A4, 1 atm\]

!

!

! ANTHANTHRACENE

!

BAPYR + H = BAPYR\*S + H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

BAPYR + OH = BAPYR\*S + H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

BAPYR\*S + C2H2 = ANTHAN + H 1.87E07 1.787 3262 ! \[O. Mazyar,
HP-limit\]

!

! Anthanthracene-Oxidation

!

ANTHAN+H=ANTHAN\*S+H2 3.23E07 2.095 15842 ! \[Mebel et al. 1997\]

ANTHAN+OH=ANTHAN\*S+H2O 2.10E13 0.0 4600 ! \[Harris et al. 1988\]

ANTHAN+OH=BAPYR\*S+CH2CO 1.30E13 0.0 10600 ! \[Wang and Frenklach

! 1997\]

ANTHAN+O=BAPYR\*S+HCCO 2.20E13 0.0 4530 ! \[Wang and Frenklach

! 1997\]

ANTHAN\*S+O2=BAPYR\*S+2CO 2.10E12 0.0 7470 ! \[Wang and Frenklach

! 1997\]

!

!

! CORONENE

!

BGHIPE\*S1+C2H2=CORONEN+H 1.87E07 1.787 3262 ! \[O. Mazyar, HP-limit\]

!

!

! some additions from mit - 05/26/02

CH2\*+HCO=CO+CH3 1.81E13 0.0 0.0 ! \[Zhang and McKinnon 1995\]

CH2+HCO=CH3+CO 1.81E13 0.0 0.0 ! \[Zhang and McKinnon 1995\]

!above-gri CH2\*+CO2=CH2O+CO 3.00E12 0.0 0.0 ! \[Miller and Melius
1992\]

CH2+CO2=CH2O+CO 1.10E11 0.0 1000.0 ! \[Miller and Melius 1992\]

2CH2=C2H4 1.11E20 -3.43 2070.0 ! \[Westmoreland 1986\]

!gri CH2+CH3=C2H4+H 4.20E13 0.0 0.0 ! \[Westmoreland 1986\]

C2H4+C2H2=2C2H3 2.41E13 0.0 68360.0 ! \[Tsang et al. 1986\]

C2H4+O2=C2H3+HO2 4.22E13 0.0 57594.0 ! \[Zhang and McKinnon 1995\]

2C2H4=C2H5+C2H3 4.82E14 0.0 71539.0 ! \[Tsang et al. 1986\]

!

! Reactions of n-C4H5

!

CH2CHCHCH = CH2CHCCH2 1.5E+67 -16.89 59100. !97WAN/FRE

CH2CHCHCH+H = CH2CHCCH2+H 3.1E+26 -3.35 17423. !97WAN/FRE

CH2CHCHCH+H = CH2CHCCH+H2 1.5E+13 0.00 0. !97WAN/FRE

CH2CHCHCH+OH = CH2CHCCH+H2O 2.0E+12 0.00 0. !97WAN/FRE

CH2CHCHCH+HCO = CH2CHCHCH2+CO 5.00E+12 0.0 0. !97WAN/FRE

CH2CHCHCH+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. !97WAN/FRE

CH2CHCHCH+H2O2 = CH2CHCHCH2+HO2 1.21E+10 0.0 -596. !97WAN/FRE

CH2CHCHCH+HO2 = CH2CHCHCH2+O2 6.00E+11 0.0 0. !Estimated

CH2CHCHCH+O2 = CH2CHCHCHO+O 3.00E+11 0.29 11. !=
C2H3+O2=\>CH2CHO+O-large K, check marinov

CH2CHCHCH+O2 = HCO+CH2CHCHO 9.20E+16 -1.39 1010. != C2H3+O2=\>HCO+CH2O

CH2CHCHCH+C2H2 = C6H6+H 1.60E+16 -1.33 5400. !97WAN/FRE

CH2CHCHCH+C2H3 = C6H6+H2 1.84E-13 7.07 -3611. !89WES/DEA

! CH2CHCHCH+CH2CHCCH =C6H5C2H3+H 3.160E+11 0.0 600. !84COL/BIT

!

! Reactions of i-C4H5

!

CH2CHCCH2+H = CH2CHCCH+H2 3.0E+13 0.00 0. !97WAN/FRE

CH2CHCCH2+H = C3H3+CH3 2.00E+13 0.0 2000.0!Estimated

CH2CHCCH2+OH = CH2CHCCH+H2O 4.0E+12 0.00 0. !97WAN/FRE

CH2CHCCH2+HCO = CH2CHCHCH2+CO 5.00E+12 0.0 0. !97WAN/FRE

CH2CHCCH2+HO2 = CH2CHCHCH2+O2 6.000E+11 0.00 0. !Estimated

CH2CHCCH2+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. !97WAN/FRE

CH2CHCCH2+H2O2 = CH2CHCHCH2+HO2 1.21E+10 0.000 -596. !97WAN/FRE

CH2CHCCH2+O2 = CH2CO+CH2CHO 2.16E+10 0.00 2500. != C4H5-2+O2

CH2CHCCH2+CH2CHCCH =C6H5C2H3+H 5.000E+14 0.0 25000. !Estimated

!

! Reactions of C4H5-2

!

CH3CCCH2 = CH2CHCCH2 1.5E+67 -16.89 59100. != n-C4H5=\>i-C4H5

! CH3CCCH2+H = CH2CHCCH2+H 3.1E+26 -3.35 17423. != n-C4H5+H=\>i-C4H5+H

CH3CCCH2+HO2 = OH+C2H2+CH3CO 8.00E+11 0.0 0. !Estimated

CH3CCCH2+O2 = CH3CO+CH2CO 2.16E+10 0.00 2500. !92SLA/BEN

CH3CCCH2+C2H2 = C6H6+H 5.00E+14 0.00 25000.0!Estimated

CH3CCCH2+C2H4 = C-C5H6+CH3 5.00E+14 0.000 25000.0!Estimated

CH3CCCH2+CH2CHCCH =C6H5C2H3+H 5.00E+14 0.0 25000. !Estimated

!

! Reactions of 1,3-C4H6

CH2CHCHCH2 = CH2CHCCH2+H 5.70E+36 -6.27 112353. !97WAN/FRE

CH2CHCHCH2 = CH2CHCHCH+H 5.30E+44 -8.62 123608. !97WAN/FRE

CH2CHCHCH2 = CH2CHCCH+H2 2.50E+15 0.0 94700.0 !96HID/HIG

CH2CHCHCH2+H = CH2CHCHCH+H2 1.33E+06 2.53 12240.0 != C2H4+H

CH2CHCHCH2+H = CH2CHCCH2+H2 6.65E+05 2.53 9240.0 !Estimated

! CH2CHCHCH2+H = C2H4+C2H3 1.46E+30 -4.34 21647.0 !97WAN/FRE 1 atm

!C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877.0 !97WAN/FRE 10 atm

CH2CHCHCH2+H = pC3H4+CH3 2.00E+12 0.0 7000.0 !Estimated

CH2CHCHCH2+H = aC3H4+CH3 2.00E+12 0.0 7000.0 !Estimated

CH2CHCHCH2+O = CH2CHCHCH+OH 0.75E+07 1.900 3740 != C2h4+O

CH2CHCHCH2+O = CH2CHCCH2+OH 0.75E+07 1.900 3740 != C2h4+O

CH2CHCHCH2+O = CH3CHCHCO+H 1.5E+08 1.45 -860.0 !93ADU/FON#

CH2CHCHCH2+O = CH2CHCHCHO+H 4.5E+08 1.45 -860.0 !93ADU/FON#

CH2CHCHCH2+OH = CH2CHCHCH+H2O 6.20E+06 2.0 3430.0 !88LIU/MUL

CH2CHCHCH2+OH = CH2CHCCH2+H2O 3.10E+06 2.0 430.0 !Estimated

!?\> CH2CHCHCH2+HO2 = C4H6O25+OH 1.20E+12 0.0 14000.0 !Estimated

!?\> CH2CHCHCH2+HO2 = C2H3CHOCH2+OH 4.80E+12 0.0 14000.0 !Estimated

CH2CHCHCH2+CH3 = CH2CHCHCH+CH4 2.00E+14 0.0 22800.0 !96HID/HIG

CH2CHCHCH2+CH3 = CH2CHCCH2+CH4 1.00E+14 0.0 19800.0 !96HID/HIG

CH2CHCHCH2+C2H3 = CH2CHCHCH+C2H4 5.00E+13 0.0 22800.0 !96HID/HIG

CH2CHCHCH2+C2H3 = CH2CHCCH2+C2H4 2.50E+13 0.0 19800.0 !96HID/HIG

CH2CHCHCH2+C3H3 = CH2CHCHCH+aC3H4 1.00E+13 0.0 22500.0 !96HID/HIG

CH2CHCHCH2+C3H3 = CH2CHCCH2+aC3H4 0.50E+13 0.0 19500.0 !96HID/HIG

CH2CHCHCH2+aC3H5 = CH2CHCHCH+C3H6 1.00E+13 0.0 22500.0 !Estimated

CH2CHCHCH2+aC3H5 = CH2CHCCH2+C3H6 0.50E+13 0.0 19500.0 !Estimated

CH2CHCHCH2+C2H3 = C6H6+H2+H 5.62E+11 0.0 3240. !95LEU/LIN

!

! Reactions of 1,2-C4H6

!

C4H612 = CH2CHCCH2+H 4.20E+15 0.0 92600.0 !95LEU/LIN

C4H612+H = CH2CHCHCH2+H 2.00E+13 0.0 4000.0 !Estimated

C4H612+H = CH2CHCCH2+H2 1.70E+05 2.5 2490.0 != C3H6+H

C4H612+H = aC3H4+CH3 2.00E+13 0.0 2000.0 !97WAN/FRE

C4H612+H = pC3H4+CH3 2.00E+13 0.0 2000.0 !97WAN/FRE

C4H612+CH3 = CH2CHCCH2+CH4 7.00E+13 0.0 18500.0 !88KER/SIN

C4H612+O = CH2CO+C2H4 1.20E+08 1.65 327.0 != C3H6+O

C4H612+O = CH2CHCCH2+OH 1.80E+11 0.70 5880.0 != C3H6+O

C4H612+OH = CH2CHCCH2+H2O 3.10E+06 2.00 -298.0 != C3H6+OH

C4H612 = CH2CHCHCH2 3.00E+13 0.0 65000.0 !96HID/HIG

!

! Reactions of C4H6-2

!

C4H6-2 = CH2CHCHCH2 3.00E+13 0.000 65000.00 !96HID/HIG

C4H6-2 = C4H612 3.00E+13 0.000 67000.00 !96HID/HIG

C4H6-2+H = C4H612+H 2.00E+13 0.0 4000.0 !Estimated

C4H6-2+H = CH3CCCH2+H2 3.40E+05 2.5 2490.0 != C3H6+H

C4H6-2+H = CH3+pC3H4 2.60E+5 2.500 1000.00 !96HID/HIG

C4H6-2 = H+CH3CCCH2 5.00E+15 0.000 87300.00 !96HID/HIG

C4H6-2+CH3 = CH3CCCH2+CH4 1.40E+14 0.0 18500.0 !Estimated

!

! Reactions of C4H4O

!

!? C4H4O = CO+pC3H4 1.78E+15 0.0 77500.00 !86LIF/BID2

!? C4H4O = C2H2+CH2CO 5.01E+14 0.0 77500.00 !86LIF/BID2

!

! Reactions of CH3CHCHCHO

!

CH3CHCHCHO = C3H6+CO 3.90E+14 0.0 69000.0 != HCCCHO=\>C2H2+CO

CH3CHCHCHO+H = CH2CHCHCHO+H2 1.70E+5 2.5 2490.00 != C3H6+H=\>aC3H5+H2

CH3CHCHCHO+H = CH3CHCHCO+H2 1.00E+5 2.5 2490.00 !Estimated

CH3CHCHCHO+H = CH3+CH2CHCHO 4.00E+21 -2.390 11180.00!= C3H6+H=\>C2H4+CH3

CH3CHCHCHO+H = C3H6+HCO 4.00E+21 -2.390 11180.00!= C3H6+H=\>C2H4+CH3

CH3CHCHCHO+CH3 = CH2CHCHCHO+CH4 2.10E+00 3.50 5675.0 !=
C3H6+CH3=\>aC3H5+CH4

CH3CHCHCHO+CH3 = CH3CHCHCO+CH4 1.10E+00 3.50 5675.0 !Estimated

CH3CHCHCHO+C2H3 = CH2CHCHCHO+C2H4 2.210E+00 3.50
4682.00!=C3H6+C2H3=\>aC3H5+C2H4

CH3CHCHCHO+C2H3 = CH3CHCHCO+C2H4 1.110E+00 3.50 4682.00!Estimated

!

! Reactions of CH3CHCHCO

!

CH3CHCHCO = pC3H5+CO 1.00E14 0.0 30000.00 !Estimated

CH3CHCHCO+H = CH3CHCHCHO 1.00E+14 0.0 00.0 !Estimated

!

! Reactions of CH2CHCHCHO

!

CH2CHCHCHO = aC3H5+CO 1.00E14 0.0 25000.00 !Estimated

CH2CHCHCHO+H = CH3CHCHCHO 1.00E+14 0.0 00.0 !Estimated

!

! Reactions of C2H3CHO

!

!o7/11/02, marinov CH2CHCHO+H = C2H4+HCO 1.08E+11 0.454 5820.00 !=
C2H4+H

CH2CHCHO+O = C2H3+OH+CO 3.00E+13 0.00 3540.00 != CH2O+O

CH2CHCHO+O = CH2O+CH2CO 1.90E+07 1.80 220.00 != C2H4+O

CH2CHCHO+OH = C2H3+H2O+CO 3.43E+09 1.18 -447.00 != CH2O+OH

CH2CHCHO+CH3 = CH2CHCO+CH4 2.00E+13 0.000 11000.00 !Estimated

CH2CHCHO+C2H3 = CH2CHCHCH2+HCO 2.80E+21 -2.440 14720.00 != C2H4+C2H3

!

! Reactions of CH2CHCO

!

! CH2CHCO = C2H3+CO 1.00E+14 0.000 27000.00 !Estimated

CH2CHCO+H = CH2CHCHO 1.00E+14 0.000 00.00 !Estimated

!

CH2+C2H2=C3H3+H 1.20E+13 0.0 6600.0 ! Miller 1992

CH2\*+C2H2=C3H3+H 1.50E+14 0.0 0.0 ! CanOsa-Mas85

CH2\*+C2H4=aC3H5+H 1.30E+14 0.0 0.0 ! CanOsa-Mas85

!mit C2H3+CH3=aC3H5+H 4.73E+02 3.7 5677.0 ! (i)

C2H3+CH3=C3H6 4.46E+56 -13.0 13865.0 ! (i)

C2H3+C2H2=CH2CHCCH+H 2.00E+12 0.0 5000.0 ! Miller 1992

C2H3+C2H4=CH2CHCHCH2+H 5.00E+11 0.0 7304.0 ! Tsang 1986

C2H3+C2H3=CH2CHCCH2+H 7.00E+13 0.0 0.0 ! FaHr 1991

C2H+C2H2=C4H2+H 9.64E+13 0.0 0.0 ! FarHat 1993

C2H+C2H4=CH2CHCCH+H 1.20E+13 0.0 0.0 ! Tsang 1986

HCCO+C2H2=C3H3+CO 1.00E+11 0.0 3000.0 ! Miller 1992

C3H8(+M)=C2H5+CH3(+M) 7.90E+22 -1.8 88629.0 ! Tsang 1988

lOw / 7.237E+27 -2.88 67448.0 / ! Al-Alami 1983

trOe /1.0 1.0E-15 1500.0 1.0E+15/

H2O/5.0/ CO2/3.0/ CO/2.0/ H2/2.0/

C3H8+O2=iC3H7+HO2 4.00E+13 0.0 48610.0 ! Tsang 1988

C3H8+O2=nC3H7+HO2 4.00E+13 0.0 51360.0 ! Tsang 1988

C3H8+HO2=nC3H7+H2O2 4.76E+04 2.55 16492.0 ! Tsang 1988

C3H8+HO2=iC3H7+H2O2 9.64E+03 2.6 13909.0 ! Tsang 1988

C3H8+OH=nC3H7+H2O 3.16E+07 1.8 934.0 ! COHen 1991

C3H8+OH=iC3H7+H2O 7.08E+06 1.9 -159.0 ! COHen 1991

C3H8+O=nC3H7+OH 3.73E+06 2.4 5504.0 ! COHen 1986

C3H8+O=iC3H7+OH 5.48E+05 2.5 3139.0 ! COHen 1986

C3H8+H=iC3H7+H2 1.30E+06 2.4 4471.0 ! Tsang 1988

C3H8+H=nC3H7+H2 1.33E+06 2.54 6756.0 ! Tsang 1988

C3H8+CH3=nC3H7+CH4 9.04E-01 3.65 7153.0 ! Tsang 1988

C3H8+CH3=iC3H7+CH4 1.51E+00 3.46 5480.0 ! Tsang 1988

C3H8+C2H3=iC3H7+C2H4 1.00E+03 3.1 8830.0 ! Tsang 1988

C3H8+C2H3=nC3H7+C2H4 6.00E+02 3.3 10500.0 ! Tsang 1988

!mit C3H8+C2H5=iC3H7+C2H6 1.51E+00 3.46 7470.0 ! Tsang 1988

!mit C3H8+C2H5=nC3H7+C2H6 9.03E-01 3.65 9140.0 ! Tsang 1988

!mit C3H8+aC3H5=C3H6+nC3H7 2.35E+02 3.3 19842.0 ! Tsang 1988

C3H8+aC3H5=C3H6+iC3H7 7.83E+01 3.3 18169.0 ! Tsang 1988

nC3H7(+M)=C2H4+CH3(+M) 1.23E+13 -0.1 30202.0 ! BenCsura 1992

lOw / 5.485E+49 -10.0 35766.0 / ! BenCsura 1992

trOe / 2.17 1.0E-15 251.0 1185.0 /

H2O /5.0/ H2/2.0/ CO2/3.0/ CO/2.0/

nC3H7+O2=C3H6+HO2 3.58E+09 0.0 -3532.0 ! Dagaut 1992

iC3H7+O2=C3H6+HO2 6.10E+20 -2.86 7910.0 ! (p)

C3H6+H(+M)=iC3H7(+M) 5.70E+09 1.16 874.0 ! Seakins 1993

lOw / 1.64E+54 -11.1 9364.0 / ! MarinOv 1996

trOe / 1.0 1.0E-15 260.0 3000.0 /

H2O /5.0/ H2/2.0/ CO2/3.0/ CO/2.0/

iC3H7+H=C2H5+CH3 5.00E+13 0.0 0.0 ! Tsang 1988

nC3H7+H=C2H5+CH3 1.00E+14 0.0 0.0 ! Tsang 1988

! C3H6=pC3H5+H 7.58E+14 0.0 101300.0 ! Dagaut 1992

pC3H5+H=C3H6 1.e14 0. 0. !98MAR/pit,vb

! C3H6=sC3H5+H 1.45E+15 0.0 98060.0 ! Dagaut 1992

sC3H5+H=C3H6 5.e13 0. 0. !98MAR/pit,vb

C3H6=C2H2+CH4 2.50E+12 0.0 70000.0 ! Hidaka 1992

C3H6=aC3H4+H2 3.00E+13 0.0 80000.0 ! Hidaka 1992

C3H6+HO2=aC3H5+H2O2 9.64E+03 2.6 13910.0 ! Tsang 1991

C3H6+OH+O2=CH3CHO+CH2O+OH 3.00E+10 0.0 -8280.0 ! Dagaut 1992

C3H6+OH=aC3H5+H2O 3.12E+06 2.0 -298.0 ! Tsang 1991

C3H6+OH=sC3H5+H2O 1.11E+06 2.0 1451.0 ! Tsang 1991

C3H6+OH=pC3H5+H2O 2.11E+06 2.0 2778.0 ! Tsang 1991

C3H6+O=CH3CHCO+H+H 5.01E+07 1.76 76.0 ! Tsang 1991

C3H6+O=C2H5+HCO 1.58E+07 1.76 -1216.0 ! Tsang 1991

C3H6+O=aC3H5+OH 5.24E+11 0.7 5884.0 ! Tsang 1991

C3H6+O=pC3H5+OH 1.20E+11 0.7 8959.0 ! Tsang 1991

C3H6+O=sC3H5+OH 6.03E+10 0.7 7632.0 ! Tsang 1991

C3H6+H=C2H4+CH3 7.23E+12 0.0 1302.0 ! Tsang 1991

C3H6+H=aC3H5+H2 1.73E+05 2.5 2492.0 ! Tsang 1991

C3H6+H=sC3H5+H2 4.09E+05 2.5 9794.0 ! Tsang 1991,tc3h5

C3H6+H=pC3H5+H2 8.04E+05 2.5 12284.0 ! Tsang 1991,

! C3H6+O2=pC3H5+HO2 2.00E+13 0.0 47600.0 ! Dagaut 1992

! C3H6+O2=sC3H5+HO2 2.00E+13 0.0 44000.0 ! Dagaut 1992

pC3H5+HO2=C3H6+O2 2.00E+12 0.0 0.0 ! marinov, 27symp

sC3H5+HO2=C3H6+O2 1.00E+12 0.0 0.0 ! marinov, 27symp

C3H6+O2=aC3H5+HO2 2.29E+12 0.0 39200.0 ! Dagaut 1992

C3H6+CH3=aC3H5+CH4 2.22E+00 3.5 5675.0 ! Tsang 1991

C3H6+CH3=sC3H5+CH4 8.43E-01 3.5 11656.0 ! Tsang 1991

C3H6+CH3=pC3H5+CH4 1.35E+00 3.5 12848.0 ! Tsang 1991

C3H6+HCO=aC3H5+CH2O 1.08E+07 1.9 17010.0 ! Tsang 1991

CH3CHCO+OH=CH2CHCO+H2O 4.00E+06 2.0 0.0 ! (q)

CH3CHCO+O=CH2CHCO+OH 7.60E+08 1.5 8500.0 ! (q)

CH3CHCO+H=CH2CHCO+H2 2.00E+05 2.5 2500.0 ! (q)

CH3CHCO+H=C2H5+CO 2.00E+13 0.0 2000.0 ! (r)

CH3CHCO+O=CH3+HCO+CO 3.00E+07 2.0 0.0 ! (s)

!07/11/02,laskin CH2CHCHO+OH=CH2CHCO+H2O 1.00E+13 0.0 0.0 ! (t)

!07/11/02,laskin CH2CHCHO+O=CH2CHCO+OH 7.24E+12 0.0 1970.0 ! (t)

!07/11/02,laskin CH2CHCHO+O=CH2CO+HCO+H 5.01E+07 1.76 76.0 ! (s)

CH2CHCHO+H=CH2CHCO+H2 3.98E+13 0.0 4200.0 ! (t)

CH2CHCHO+H=C2H4+HCO 2.00E+13 0.0 3500.0 ! (r)

CH2CHCHO+O2=CH2CHCO+HO2 3.00E+13 0.0 36000.0 ! (u)

! mit CH2CHCO=C2H3+CO 1.00E+14 0.0 34000.0 ! (v)

CH2CHCO+O=C2H3+CO2 1.00E+14 0.0 0.0 ! (w)

aC3H5+O2=CH2CHCHO+OH 1.82E+13 -0.41 22859.0 ! BOzzelli 1993

aC3H5+O2=aC3H4+HO2 4.99E+15 -1.4 22428.0 ! BOzzelli 1993

aC3H5+O2=CH2CHO+CH2O 1.06E+10 0.34 12838.0 ! BOzzelli 1993

aC3H5+O2=C2H2+CH2O+OH 2.78E+25 -4.8 15468.0 ! BOzzelli 1993

aC3H5+HO2=CH2CHCHO+H+OH 1.00E+13 0.0 0.0 ! Tsang 1991

aC3H5+OH=aC3H4+H2O 1.00E+13 0.0 0.0 ! Tsang 1991

aC3H5+H=aC3H4+H2 5.00E+13 0.0 0.0 ! Tsang 1991 (x)

aC3H5+H=C3H6 1.88E+26 -3.6 5468.0 ! (y)

aC3H5+O=CH2CHCHO+H 1.81E+14 0.0 0.0 ! Slagle 1992

aC3H5+CH3=aC3H4+CH4 3.02E+12 -0.32 -131.0 ! Tsang 1991

aC3H5+C2H2=C-C5H6+H 2.95E+32 -5.83 25733.0 ! (y)

! aC3H5+CH3=C4H8-1 1.76E+50 -11.0 18600.0 ! (y)

aC3H5+C2H3=C-C5H6+H+H 1.59E+65 -14.0 61265.0 ! (y)

pC3H5+O2=CH3CHO+HCO 1.09E+23 -3.29 3892.0 ! (z)

pC3H5+O2=CH3CHCO+H+O 1.60E+15 -0.78 3135.0 ! (z)

pC3H5+O=CH3CHCO+H 1.00E+14 0.0 0.0 ! (aa)

pC3H5+H=pC3H4+H2 2.00E+13 0.0 0.0 ! (aa)

pC3H5+OH=pC3H4+H2O 1.00E+13 0.0 0.0 ! (aa)

pC3H5+H=aC3H5+H 1.00E+14 0.0 0.0 ! MarinOv 1996

sC3H5+H=aC3H5+H 1.00E+14 0.0 0.0 ! MarinOv 1996

sC3H5+O2=CH3CO+CH2O 1.09E+22 -3.29 3892.0 ! (z)

sC3H5+O=CH2CO+CH3 1.00E+14 0.0 0.0 ! (aa)

sC3H5+H=pC3H4+H2 4.00E+13 0.0 0.0 ! (aa)

sC3H5+OH=pC3H4+H2O 2.00E+13 0.0 0.0 ! (aa)

aC3H4+H=C3H3+H2 2.00E+07 2.0 5000.0 ! MarinOv 1998

aC3H4+O=C2H4+CO 1.34E+07 1.88 179.0 ! (bb)

aC3H4+OH=C3H3+H2O 1.00E+07 2.0 1000.0 ! MarinOv 1998

aC3H4+CH3=C3H3+CH4 1.50E+00 3.5 5600.0 ! MarinOv 1998

aC3H4=pC3H4 1.48E+13 0.0 60401. ! LifsHitz 1975

pC3H4+H=C3H3+H2 2.00E+07 2.0 5000.0 ! MarinOv 1998

pC3H4+O=C2H4+CO 1.50E+13 0.0 2102.0 ! Warnatz84 (CC)

pC3H4+OH=C3H3+H2O 1.00E+07 2.0 1000.0 ! MarinOv 1998

pC3H4+CH3=C3H3+CH4 1.50E+00 3.5 5600.0 ! MarinOv 1998

pC3H4+H=CH3+C2H2 5.12E+10 1.0 2060.0 ! MarinOv 1998

pC3H4+H(+M)=sC3H5(+M) 6.50E+12 0.0 2000.0 ! Wagner 1972

lOw / 8.45E+39 -7.27 6577.0 / ! (dd)

aC3H4+H(+M)=aC3H5(+M) 1.20E+11 0.69 3007.0 ! Tsang 1992

lOw / 5.56E+33 -5.0 4448.0 / ! (ee)

aC3H4+H(+M)=sC3H5(+M) 8.49E+12 0.0 2000.0 ! Wagner 1972

lOw / 1.11E+34 -5.0 4448.0 / ! (ee)

C3H3+O2=CH2CO+HCO 3.00E+10 0.0 2868.0 ! Miller 1992

!mit ? C3H3+O=CH2O+C2H 2.00E+13 0.0 0.0 ! Miller 1992

C3H3+H=C3H2+H2 5.00E+13 0.0 3000.0 ! Miller 1992

C3H3+OH=C3H2+H2O 2.00E+13 0.0 0.0 ! Miller 1992

C3H3+C2H3=C-C5H5+H 9.63E+40 -7.8 28820.0 ! MarinOv 1996

C3H3+CH3=CH3CHCCH2 5.00E+12 0.0 0.0 ! Wu 1987

C3H3+CH3=CH3CH2CCH 5.00E+12 0.0 0.0 ! Wu 1987

C3H3+CH=HCCHCCH+H 7.00E+13 0.0 0.0 ! Miller 1992

C3H3+CH=H2CCCCH+H 7.00E+13 0.0 0.0 ! Miller 1992

C3H3+H(+M)=aC3H4(+M) 1.66E+15 -0.37 0.0 ! (ff)

lOw / 3.36E+45 -8.52 6293.0 / ! Kiefer 1995 (gg)

H2O/5.0/ H2/2.0/ CO2/3.0/ CO/2.0/ O2/2.0/ C2H2/2.0/

C3H3+H(+M)=pC3H4(+M) 1.66E+15 -0.37 0.0 ! (ff)

lOw / 8.78E+45 -8.9 7974.0 / ! Kiefer 1995 (gg)

H2O /5.0/ H2/2.0/ CO2/3.0/ CO/2.0/ O2/2.0/ C2H2/2.0/

C3H3+C3H3=C6H6 5.562e20 -2.535 1692.0 ! MarinOv 1998

C3H3+aC3H5=fulvene+H+H 5.562e20 -2.535 1692.0 ! MarinOv 1998

C3H3+C3H3=C6H5+H 2.00e12 0.0 0.0 ! MarinOv 1998

C3H2+O2=HCCO+CO+H 5.00E+13 0.0 0.0 ! Miller 1992

C3H2+OH=C2H2+HCO 5.00E+13 0.0 0.0 ! Miller 1992

CHCHCHO+O2=HCO+CHOCHO 3.00E+12 0.0 0.0 ! (HH)

CHCHCHO=C2H2+HCO 1.00E+14 0.0 33000.0 ! (ii)

CHCHCHO+H=CH2CHCO+H 1.00E+14 0.0 0.0 ! MarinOv 1996

CHCHCHO+OH=HCCCHO+H2O 1.00E+13 0.0 0.0 ! (aa)

CHCHCHO+H=HCCCHO+H2 2.00E+13 0.0 0.0 ! (aa)

HCCCHO+H=C2H2+HCO 1.00E+14 0.0 3000.0 ! (jj)

HCCCHO+OH=HCCCO+H2O 1.00E+13 0.0 0.0 ! (t)

HCCCHO+H=HCCCO+H2 4.00E+13 0.0 4200.0 ! (t)

HCCCO+O2=HCO+CO+CO 1.40E+09 1.0 0.0 ! (kk)

HCCCO+H=C2H2+CO 1.00E+14 0.0 0.0 ! (kk)

C4H10=C2H5+C2H5 2.00E+16 0.0 81300.0 ! Pitz 1991

C4H10=nC3H7+CH3 1.74E+17 0.0 85700.0 ! Pitz 1991

C4H10=pC4H9+H 1.00E+14 0.0 100000.0 ! Pitz 1991

C4H10=sC4H9+H 1.00E+14 0.0 100000.0 ! Pitz 1991

C4H10+O2=pC4H9+HO2 2.50E+13 0.0 49000.0 ! Pitz 1991

C4H10+O2=sC4H9+HO2 4.00E+13 0.0 47600.0 ! Pitz 1991

C4H10+aC3H5=pC4H9+C3H6 7.94E+11 0.0 20500.0 ! Pitz 1991

C4H10+aC3H5=sC4H9+C3H6 3.16E+11 0.0 16400.0 ! Pitz 1991

C4H10+CH3=pC4H9+CH4 5.00E+11 0.0 13600.0 ! MarinOv 1998

C4H10+CH3=sC4H9+CH4 4.30E+11 0.0 10500.0 ! MarinOv 1998

C4H10+H=pC4H9+H2 2.84E+05 2.54 6050.0 ! MarinOv 1998

C4H10+H=sC4H9+H2 5.68E+05 2.40 3765.0 ! MarinOv 1998

C4H10+OH=pC4H9+H2O 4.13E+07 1.73 753.0 ! Pitz 1991

C4H10+OH=sC4H9+H2O 7.23E+07 1.64 -247.0 ! Pitz 1991

C4H10+O=pC4H9+OH 1.13E+14 0.0 7850.0 ! Pitz 1991

C4H10+O=sC4H9+OH 5.62E+13 0.0 5200.0 ! Pitz 1991

C4H10+HO2=pC4H9+H2O2 1.70E+13 0.0 20460.0 ! Pitz 1991

C4H10+HO2=sC4H9+H2O2 1.12E+13 0.0 17700.0 ! Pitz 1991

sC4H9(+M)=C3H6+CH3(+M) 2.14E+12 0.65 30856.0 ! Knyazev 1996

lOw /6.323e58 -12.85 35567./

H2O/5./ H2/2./ CO2/3./ CO/2./

sC4H9=C4H8-1+H 2.00E+13 0.0 40400.0 ! Pitz 1991

sC4H9=C4H8-2+H 5.01E+12 0.0 37900.0 ! Pitz 1991

pC4H9(+M)=C2H5+C2H4(+M) 1.06e13 0.0 27828.0 ! Knyazev 1996

lOw / 1.897e55 -11.91 32263./

H2O/5./ H2/2.0/ CO2/3.0/ CO/2.0/

pC4H9=C4H8-1+H 1.26E+13 0.0 38600.0 ! Pitz 1991

! \*\*\*

! C4H8-1=C2H3+C2H5 1.00E+19 -1.0 96770.0 ! Pitz 1991

C4H8-1=aC3H5+CH3 1.91E+22 -1.817 77800.0 ! wt,08/02

! C4H8-1=H+C4H7 4.11E+18 -1.0 97350.0 ! Pitz 1991

C4H8-1=H+C4H71-3 1.26E+15 .0 82400.0 !85DEA

! C4H8-1+CH3=C4H7+CH4 1.00E+11 0.0 7300.0 ! Pitz 1991

C4H8-1+CH3=C4H71-3+CH4 1.00E+11 0.0 7300.0 ! Pitz 1991(51TRO/STE,sreric
factor -low)

! C4H8-1+H=C4H7+H2 5.00E+13 0.0 3900.0 ! Pitz 1991

C4H8-1+H=C4H71-3+H2 5.00E+13 0.0 3900.0 ! Pitz 1991

C4H8-1+O=nC3H7+HCO 1.80E+05 2.5 -1029.0 ! Pitz 1991

C4H8-1+O=CH2CHCHO+CH3+H 9.67E+04 2.5 -1029.0 ! Pitz 1991

! C4H8-1+OH=C4H7+H2O 2.25E+13 0.0 2217.0 ! Pitz 1991

C4H8-1+OH=C4H71-3+H2O 2.25E+13 0.0 2217.0 ! Pitz 1991(88TUL)

! C4H8-1+aC3H5=C4H7+C3H6 7.90E+10 0.0 12400.0 ! Pitz 1991

C4H8-1+aC3H5=C4H71-3+C3H6 7.9E+10 0.0 12400.0 ! Pitz 1991

! C4H8-1+O2=C4H7+HO2 4.00E+12 0.0 33200.0 ! Pitz 1991

C4H8-1+O2=C4H71-3+HO2 1.60E+12 0.0 33200.0 ! Pitz 1991

C4H8-2=H+C4H72 4.11E+18 -1.0 97350.0 ! Pitz 1991

C4H8-2+CH3=C4H72+CH4 1.00E+11 0.0 8200.0 ! Pitz 1991

C4H8-2+H=C4H72+H2 5.00E+13 0.0 3800.0 ! Pitz 1991

C4H8-2+O=iC3H7+HCO 2.79E+06 2.12 -1775.0 ! Pitz 1991

C4H8-2+OH=C4H72+H2O 3.90E+13 0.0 2217.0 ! Pitz 1991

C4H8-2+O=CH3CO+C2H5 1.53E+07 1.87 -1476.0 ! Adusei 1994

C4H8-2+O=CH3+CH3CHCO+H 8.22E+06 1.87 -1476.0 ! Adusei 1994

C4H8-2+O2=C4H72+HO2 8.00E+13 0.0 37400.0 ! Pitz 1991

! C4H7=CH2CHCHCH2+H 1.00E+14 0.0 55000.0 ! Pitz 1991

C4H71-3=CH2CHCHCH2+H 3.38E+7 1.678 44310.0 ! wt, may,2002

C4H72=CH2CHCHCH2+H 3.38E+7 1.678 44310.0 !

!C4H7(+M)=CH2CHCHCH2+H(+M) 3.38E+7 1.678 44310.0 ! wt, may,2002

! LOW /7.214e20 -8.211 40440./

! TROE/ 0.8295 -4016 3. 10136.23/

C4H71-3+OH=CH2CHCHCH2+H2O 1.00E+13 0.0 0.0 ! Pitz 1991

C4H71-3+CH3=CH2CHCHCH2+CH4 8.00E+12 0.0 0.0 ! Pitz 1991

C4H71-3+aC3H5=C3H6+CH2CHCHCH2 6.31E+12 0.0 0.0 ! Pitz 1991

C4H71-3+O2=CH2CHCHCH2+HO2 1.00E+09 0.0 0.0 ! Pitz 1991

C4H71-3+H=CH2CHCHCH2+H2 3.16E+13 0.0 0.0 ! Pitz 1991

C4H72+OH=CH2CHCHCH2+H2O 1.00E+13 0.0 0.0 ! Pitz 1991

C4H72+CH3=CH2CHCHCH2+CH4 8.00E+12 0.0 0.0 ! Pitz 1991

C4H72+aC3H5=C3H6+CH2CHCHCH2 6.31E+12 0.0 0.0 ! Pitz 1991

C4H72+O2=CH2CHCHCH2+HO2 1.00E+09 0.0 0.0 ! Pitz 1991

C4H72+H=CH2CHCHCH2+H2 3.16E+13 0.0 0.0 ! Pitz 1991

! CH2CHCHCH2+OH=CH2CHCHCH+H2O 2.00E+07 2.0 5000.0 ! Miller 1992

! CH2CHCHCH2+OH=CH2CHCCH2+H2O 2.00E+07 2.0 2000.0 ! Miller 1992

! CH2CHCHCH2+O=HCO+aC3H5 6.02E+08 1.45 -858.0 ! Adusei 1993

! CH2CHCHCH2+O=CH2CHO+C2H3 1.00E+12 0.0 0.0 ! Pitz 1991

! CH2CHCHCH2+H=CH2CHCHCH+H2 3.00E+07 2.0 13000.0 ! Miller 1992

! CH2CHCHCH2+H=CH2CHCCH2+H2 3.00E+07 2.0 6000.0 ! Miller 1992

CH3CH2CCH+OH=CH3CHCCH+H2O 1.00E+07 2.0 2000.0 ! (q)

CH3CH2CCH+H=C2H5+C2H2 1.00E+14 0.0 3000.0 ! (jj)

CH3CHCCH2+OH=CH2CHCCH2+H2O 2.00E+07 2.0 1000.0 ! (q)

CH3CHCCH2+OH=CH3CCCH2+H2O 1.00E+07 2.0 2000.0 ! (ll)

CH3CHCCH2+OH=CH3CHCCH+H2O 2.00E+07 2.0 2500.0 ! (ll)

CH3CHCCH2+H=CH2CHCCH2+H2 5.00E+07 2.0 5000.0 ! (q)

CH3CHCCH2+H=CH3CCCH2+H2 1.50E+07 2.0 6000.0 ! (ll)

CH3CHCCH2+H=CH3CHCCH+H2 3.00E+07 2.0 6500.0 ! (ll)

CH3CHCCH2+H=CH3+aC3H4 2.00E+13 0.0 2000.0 ! (r)

CH3CHCCH+H=CH3+C3H3 1.00E+14 0.0 0.0 ! MarinOv 1996

CH3CHCCH+O2=CH3CHCO+HCO 4.16E+10 0.0 2510.0 ! Slagle 1992

CH3CHCCH+OH=CH2CHCCH+H2O 3.00E+13 0.0 0.0 ! (MM)

! CH2CHCCH2+H=CH3+C3H3 1.00E+14 0.0 0.0 ! (nn)

CH2CHCCH2+H=CH3CCCH2+H 3.00E+13 0.0 0.0 ! (nn)

CH2CHCCH2+C2H2=C6H6+H 3.00E+11 0.0 14900.0 ! MarinOv 1996

CH3CCCH2+H=CH3+C3H3 1.00E+14 0.0 0.0 ! MarinOv 1996

! CH3CCCH2+O2=CH3CO+CH2CO 4.16E+10 0.0 2510.0 ! MarinOv 1996

CH3CCCH2+H=H2CCCCH2+H2 1.00E+14 0.0 8000.0 ! (MM)

CH3CCCH2+OH=H2CCCCH2+H2O 1.00E+13 0.0 0.0 ! (MM)

! CH2CHCHCH+H=CH2CHCCH2+H 1.00E+14 0.0 0.0 ! Miller 1992

! CH2CHCHCH+OH=CH2CHCCH+H2O 2.00E+07 2.0 1000.0 ! Miller 1992

! CH2CHCHCH+H=CH2CHCCH+H2 3.00E+07 2.0 1000.0 ! Miller 1992

! CH2CHCHCH+C2H2=C6H6+H 1.60E+16 -1.33 5400.0 ! Wang 1994

CH3CHCCH(+M)=CH2CHCCH+H(+M) 1.00E+13 0.0 49000.0 ! (pp)

lOw / 2.00E+14 0.0 41000.0 / ! (pp)

CH3CCCH2(+M)=H2CCCCH2+H(+M) 1.00E+13 0.0 56000.0! MarinOv 1996

lOw / 2.00E14 0.0 48000.0/ ! MarinOv 1996

CH2CHCCH2(+M)=CH2CHCCH+H(+M) 1.00E+14 0.0 50000.0 ! Miller 1992

lOw / 2.00E+15 0.0 42000.0 / ! Miller 1992

CH2CHCHCH(+M)=CH2CHCCH+H(+M) 1.00E+14 0.0 37000.0 ! Miller 1992

lOw / 1.00E+14 0.0 30000.0 / ! Miller 1992

! CH2CHCHCH+O2=CHCHCHO+CH2O 1.00E+12 0.0 0.0 ! (qq)

! CH2CHCHCH+O2=CH2CHCCH+HO2 1.00E+07 2.0 10000.0 ! (rr)

!CH3CCCH2+C3H3=C6H5CH2+H 3.00E+12 0.0 0.0 ! MarinOv 1996

!CH3CHCCH+C3H3=C6H5CH2+H 3.00E+12 0.0 0.0 ! MarinOv 1996

CH3CCCH2+C3H3=C6H5CH2+H 1.00E+11 0.0 0.0 ! vb,98MAR/PIT/27Symp

CH3CHCCH+C3H3=C6H5CH2+H 1.00E+11 0.0 0.0 ! vb,98MAR/PIT/27Symp

! CH3CCCH2+CH3CCCH2=CH3C6H4CH2+H 3.00E+12 0.0 0.0 ! MarinOv 1996

! CH3CHCCH+CH3CHCCH=CH3C6H4CH2+H 3.00E+12 0.0 0.0 ! MarinOv 1996

CH3CCCH2+CH3CCCH2=CH3C6H4CH2+H 1.00E+9 0.0 0.0 ! vb,98MAR/PIT/27Symp

CH3CHCCH+CH3CHCCH=CH3C6H4CH2+H 1.00E+9 0.0 0.0 ! vb,98MAR/PIT,27Symp

H2CCCCH2+OH=H2CCCCH+H2O 2.00E+07 2.0 2000.0 ! (ss)

H2CCCCH2+H=H2CCCCH+H2 3.00E+07 2.0 6000.0 ! (ss)

CH2CHCCH+OH=HCCHCCH+H2O 7.50E+06 2.0 5000.0 ! Miller 1992

CH2CHCCH+H=HCCHCCH+H2 2.00E+07 2.0 15000.0 ! Miller 1992

CH2CHCCH+OH=H2CCCCH+H2O 1.00E+07 2.0 2000.0 ! Miller 1992

CH2CHCCH+H=H2CCCCH+H2 3.00E+07 2.0 5000.0 ! Miller 1992

HCCHCCH+H=H2CCCCH+H 1.00E+14 0.0 0.0 ! Miller 1992

HCCHCCH+C2H2=C6H5 9.60E+70 -17.77 31300.! Wang 1994

HCCHCCH+O2=HCCCHO+HCO 3.00E+12 0.0 0.0 ! (tt)

H2CCCCH+O2=CH2CO+HCCO 1.00E+12 0.0 0.0 ! Miller 1992

H2CCCCH+OH=C4H2+H2O 3.00E+13 0.0 0.0 ! Miller 1992

H2CCCCH+O=CH2CO+C2H 2.00E+13 0.0 0.0 ! Miller 1992

H2CCCCH+O=H2C4O+H 2.00E+13 0.0 0.0 ! Miller 1992

H2CCCCH+H=C4H2+H2 5.00E+13 0.0 0.0 ! Miller 1992

H2CCCCH+CH2=aC3H4+C2H 2.00E+13 0.0 0.0 ! Miller 1992

H2CCCCH+C2H2=C6H5 3.00E+11 0.0 14900.0 ! (uu)

H2CCCCH(+M)=C4H2+H(+M) 1.00E+14 0.0 47000.0 ! MarinOv 1998

lOw / 2.0E+15 0.0 40000.0/ ! MarinOv 1998

HCCHCCH(+M)=C4H2+H(+M) 1.00E+14 0.0 36000.0 ! Miller 1992

lOw / 1.00E+14 0.0 30000.0 / ! Miller 1992

! \*\*\*\*\*

!mit? C4H2+CH2=C5H3+H 1.30E+13 0.0 4326.0 ! Miller 1992

!mit C4H2+CH=C5H2+H 1.00E+14 0.0 0.0 ! Miller 1992

!mit C4H2+CH2\*=C5H3+H 3.00E+13 0.0 0.0 ! Miller 1992

!mit C4H2+C2H=C6H2+H 9.60E+13 0.0 0.0 ! MarinOv 1996

C4H2+OH=H2C4O+H 6.66E+12 0.0 -410.0 ! Miller 1992

C4H2+O=C3H2+CO 1.20E+12 0.0 0.0 ! Miller 1992

H2C4O+H=C2H2+HCCO 5.00E+13 0.0 3000.0 ! Miller 1992

H2C4O+OH=CH2CO+HCCO 1.00E+07 2.0 2000.0 ! Miller 1992

l-C5H8+OH=l-C5H7+H2O 7.00E+06 2.0 0.0 ! (q)

l-C5H8+H=l-C5H7+H2 7.00E+06 2.0 5000.0 ! (q)

l-C5H8+H=aC3H5+C2H4 3.35E+08 1.5 2000.0 ! (r)

C-C5H7=C-C5H6+H 3.16E+15 0.0 36000.0 ! Arends 1993

C-C5H7=l-C5H7 3.16E+15 0.0 39500.0 ! Arends 1993

l-C5H7+O=CH2CHCHO+C2H3 2.00E+14 0.0 0.0 ! MarinOv 1996

l-C5H7+H=l-C5H8 1.00E+14 0.0 0.0 ! MarinOv 1996

C-C5H6+O2=C-C5H5+HO2 5.00E+13 0.0 35400.0 ! (vv)

C-C5H6+HO2=C-C5H5+H2O2 1.99E+12 0.0 11660.0 ! EMdee 1992

C-C5H6+OH=C-C5H5+H2O 3.43E+09 1.18 -447.0 ! EMdee 1992

C-C5H6+O=C-C5H5+OH 1.81E+13 0.0 3080.0 ! EMdee 1992

C-C5H6+H=C-C5H5+H2 2.19E+08 1.77 3000.0 ! EMdee 1992

C-C5H6+CH3=C-C5H5+CH4 3.11E+11 0.0 5500.0 ! (ww)

C-C5H6+C2H3=C-C5H5+C2H4 6.00E+12 0.0 0.0 ! EMdee 1992

! C-C5H6+CH2CHCHCH=C-C5H5+CH2CHCHCH2 6.00E+12 0.0 0.0 ! Emdee 1992

C-C5H6+C6H5O=C-C5H5+C6H5OH 3.16E+11 0.0 8000.0 ! Emdee 1992

C-C5H5+H=C-C5H6 2.00E+14 0.0 0.0 ! MarinOv 1996

C-C5H5+O=C-C5H4O+H 1.00E+14 0.0 0.0 ! MarinOv 1996

C-C5H5+HO2=C-C5H5O+OH 3.00E+13 0.0 0.0 ! Emdee 1992

C-C5H5+OH=C-C5H4OH+H 3.00E+13 0.0 0.0 ! Emdee 1992

!mit-decreased C-C5H5+C-C5H5=C10H8+H+H 2.00E+13 0.0 8000.0 ! MarinOv
1998

!mit C-C5H5O=CH2CHCHCH+CO 2.51E+11 0.0 43900.0 ! Emdee 1992

!mit C-C5H4OH=C-C5H4O+H 2.10E+13 0.0 48000.0 ! Emdee 1992

!mit C-C5H4O=CO+C2H2+C2H2 1.00E+15 0.0 78000.0 ! Emdee 1992

C6H6+O2=C6H5+HO2 6.30E+13 0.0 60000.0 ! Emdee 1992

C6H6+OH=C6H5+H2O 1.63E+08 1.42 1454.0 ! BaulCH 1992

C6H6+OH=C6H5OH+H 6.70E+12 0.0 10592.0 ! He 1988 (xx)

C6H6+O=C6H5O+H 2.40E+13 0.0 4670.0 ! Leidreiter 1989

C6H6+H=C6H5+H2 3.03E+02 3.3 5690.0 ! (yy)

C6H5+H=C6H6 8.00E+13 0.0 0.0 ! BaulCH 1992

C6H5+C2H4=C6H5C2H3+H 7.23E+01 3.5 8345.0 ! Yu 1994

!mit C6H5+C2H2=C6H5C2H+H 3.98E+13 0.0 10099.0 ! Stein 1989

C6H5+OH=C6H5O+H 5.00E+13 0.0 0.0 ! Miller 1992

C6H5+O=C-C5H5+CO 1.00E+14 0.0 0.0 ! Frank 1994

C6H5+O2=C6H5O+O 2.60E+13 0.0 6120.0 ! Frank 1994

!mit C6H5+O2=OC6H4O+H 3.00E+13 0.0 8981.0 ! Frank 1994

!mit C6H5+C6H5=biphenyl 5.00E+12 0.0 0.0 ! FaHr 1989

!mit C6H5+C6H6=biphenyl+H 4.00E+11 0.0 4000.0 ! FaHr 1989

!mit OC6H4O=C-C5H4O+CO 1.00E+15 0.0 78000.0 ! MarinOv 1996

C6H5O=CO+C-C5H5 7.40E+11 0.0 43850.0 ! Frank 1994

C6H5O+H=C6H5OH 1.00E+14 0.0 0.0 ! Arends 1993

C6H5O+H=C-2\*4C6H6O 1.00E+14 0.0 0.0 ! Arends 1993

!mit C6H5OH+OH=C6H5O+H2O 2.95E+06 2.0 -1310.0 ! Knispel 1990

C6H5OH+CH3=C6H5O+CH4 1.81E+11 0.0 7716.0 ! MulCaHy 1965

C6H5OH+H=C6H5O+H2 1.58E+13 0.0 6100.0 ! Arends 1993

C6H5OH+O=C6H5O+OH 2.81E+13 0.0 7352.0 ! Emdee 1992

C6H5OH+C2H3=C2H4+C6H5O 6.00E+12 0.0 0.0 ! Emdee 1992

C6H5OH+C6H5=C6H6+C6H5O 4.91E+12 0.0 4400.0 ! Emdee 1992

C-2\*4C6H6O+H=C-C5H7+CO 2.51E+13 0.0 4700.0 ! Arends 1993

C6H5CH3=C6H5+CH3 1.40E+16 0.0 99800.0 ! Emdee 1992

C6H5CH3+O2=C6H5CH2+HO2 2.00E+12 0.0 39080.0 ! Ingram 1994

C6H5CH3+OH=C6H5CH2+H2O 1.26E+13 0.0 2583.0 ! Emdee 1992

C6H5CH3+O=C6H5CH2+OH 5.00E+08 1.5 8000.0 ! Emdee 1992

C6H5CH3+H=C6H5CH2+H2 3.98E+02 3.44 3120.0 ! Emdee 1992

C6H5CH3+H=C6H6+CH3 1.20E+13 0.0 5148.0 ! Emdee 1992

C6H5CH3+O=OC6H4CH3+H 1.63E+13 0.0 3418.0 ! Emdee 1992

C6H5CH3+CH3=CH4+C6H5CH2 3.16E+11 0.0 9500.0 ! Emdee 1992

C6H5CH3+C6H5=C6H6+C6H5CH2 2.10E+12 0.0 4400.0 ! Emdee 1992

C6H5CH2+H=C6H5CH3 1.80E+14 0.0 0.0 ! Emdee 1992

C6H5CH2+C6H5OH=C6H5O+C6H5CH3 1.05E+11 0.0 9500.0 ! Emdee 1992

C6H5CH2+HOC6H4CH3=OC6H4CH3+C6H5CH3 1.05E+11 0.0 9500.0 ! Emdee 1992

C6H5CH2+O=C6H5CHO+H 2.50E+14 0.0 0.0 ! Emdee 1992

C6H5CH2+O=C6H5+CH2O 8.00E+13 0.0 0.0 ! Emdee 1992

C6H5CH2+HO2=C6H5CHO+H+OH 2.50E+14 0.0 0.0 ! Emdee 1992

C6H5CH2+HO2=C6H5+CH2O+OH 8.00E+13 0.0 0.0 ! Emdee 1992

C6H5CH2+CH3=C6H5C2H5 1.19E+13 0.0 221.0 ! Brand 1990

C6H5CH2+C3H3=C10H10 1.00E+10 0.0 0.0 ! (zz)

!mit C6H5CH2+C2H2=indene+H 3.20E+11 0.0 7000.0 ! (aaa)

C6H5CH2+C6H5CHO=C6H5CH3+C6H5CO 2.77E+03 2.81 5773.0 ! Emdee 1992

C6H5CH2+OH=C6H5CH2OH 6.00E+13 0.0 0.0 ! Emdee 1992

C6H5CH2OH+OH=C6H5CHO+H2O+H 8.43E+12 0.0 2583.0 ! Emdee 1992

C6H5CH2OH+H=C6H5CHO+H2+H 8.00E+13 0.0 8235.0 ! Emdee 1992

C6H5CH2OH+H=C6H6+CH2OH 1.20E+13 0.0 5148.0 ! Emdee 1992

C6H5CH2OH+C6H5CH2=C6H5CHO+C6H5CH3+H 2.11E+11 0.0 9500. ! Emdee92

C6H5CH2OH+C6H5=C6H5CHO+C6H6+H 1.40E+12 0.0 4400.0 ! Emdee 1992

C6H5CHO+O2=C6H5CO+HO2 1.02E+13 0.0 38950.0 ! Emdee 1992

C6H5CHO+OH=C6H5CO+H2O 1.71E+09 1.18 -447.0 ! Emdee 1992

C6H5CHO+H=C6H5CO+H2 5.00E+13 0.0 4928.0 ! Emdee 1992

C6H5CHO+H=C6H5+CH2O 2.00E+13 0.0 2000.0 ! (r)

C6H5CHO+H=C6H6+HCO 1.20E+13 0.0 5148.0 ! Emdee 1992

C6H5CHO+O=C6H5CO+OH 9.04E+12 0.0 3080.0 ! Emdee 1992

C6H5CHO+CH3=CH4+C6H5CO 2.77E+03 2.81 5773.0 ! Emdee 1992

C6H5CHO+C6H5=C6H6+C6H5CO 7.01E+11 0.0 4400.0 ! Emdee 1992

C6H5CO=C6H5+CO 3.98E+14 0.0 29400.0 ! Emdee 1992

OC6H4CH3+H=HOC6H4CH3 2.50E+14 0.0 0.0 ! Emdee 1992

OC6H4CH3=C6H6+H+CO 2.51E+11 0.0 43900.0 ! Emdee 1992

HOC6H4CH3+OH=OC6H4CH3+H2O 6.00E+12 0.0 0.0 ! Emdee 1992

HOC6H4CH3+H=OC6H4CH3+H2 1.15E+14 0.0 12400.0 ! Emdee 1992

HOC6H4CH3+H=C6H5CH3+OH 2.21E+13 0.0 7910.0 ! Emdee 1992

HOC6H4CH3+H=C6H5OH+CH3 1.20E+13 0.0 5148.0 ! Emdee 1992

C6H5C2H5+OH=C6H5C2H3+H2O+H 8.43E+12 0.0 2583. ! Emdee 1992

C6H5C2H5+H=C6H5C2H3+H2+H 8.00E+13 0.0 8235.0 ! Emdee 1992

C6H5C2H3+OH=C6H4C2H3+H2O 1.63E+08 1.42 1454.0 ! MarinOv 1996

C6H5C2H3+H=C6H4C2H3+H2 3.03E+02 3.3 5690.0 ! MarinOv 1996

C6H5C2H3+OH=C6H5CCH2+H2O 1.00E+07 2.0 2000.0 ! MarinOv 1996

C6H5C2H3+H=C6H5CCH2+H2 2.00E+07 2.0 6000.0 ! MarinOv 1996

C6H5CHCH+H=C6H5CCH2+H 1.00E+14 0.0 0.0 ! MarinOv 1996

C6H5CCH2+OH=C6H5C2H+H2O 2.00E+13 0.0 0.0 ! MarinOv 1996

C6H5CCH2+H=C6H5C2H+H2 5.00E+13 0.0 0.0 ! MarinOv 1996

C6H5C2H+O=C6H5CCO+H 4.80E+09 1.0 0.0 ! (bbb)

C6H5CCO+O2=C6H5CO+CO2 1.00E+12 0.0 0.0 ! (CCC)

C6H5C2H+OH=C6H4C2H+H2O 1.63E+08 1.42 1454.0 ! MarinOv 1996

C6H5C2H+H=C6H4C2H+H2 3.03E+02 3.3 5690.0 ! MarinOv 1996

C6H5C2H+CH3=C6H4C2H+CH4 1.67E+12 0.0 15057.0 ! MarinOv 1996

!mit C6H4C2H+C2H2=C10H7 1.068E+04 2.324 -657.3 !TOtal Wang 94

C6H4C2H3+CH3=INDENE+H+H 2.00E+13 0.0 0.0 ! (eee)

CH3C6H4CH3+OH=CH3C6H4CH2+H2O 2.95E+13 0.0 2623.0 ! MarinOv 1996

CH3C6H4CH3+O=CH3C6H4CH2+OH 5.00E+08 1.5 8000.0 ! MarinOv 1996

CH3C6H4CH3+H=CH3C6H4CH2+H2 3.98E+02 3.44 3120.0 ! MarinOv 1996

CH3C6H4CH2+C2H2=C10H10+H 3.20E+11 0.0 7000.0 ! MarinOv 1996

CH3C6H4CH2+C2H2=CH3indene+H 3.20E+11 0.0 7000.0 ! MarinOv 1996

CH3C6H4CH2+H=CH3C6H4CH3 7.46E+13 0.0 78.0 ! Brand 1990

CH3C6H4CH2+CH3=CH3C6H4C2H5 6.00E+12 0.0 221.0 ! MarinOv 1996

!mit indene+OH=indenyl+H2O 3.43E+09 1.18 -447.0 ! MarinOv 1996

!mit indene+O=indenyl+OH 1.81E+13 0.0 3080.0 ! MarinOv 1996

!mit indene+H=indenyl+H2 2.19E+08 1.77 3000.0 ! MarinOv 1996

!mit indenyl+H=indene 2.00E+14 0.0 0.0 ! MarinOv 1996

!mit indenyl+O=C6H5CHCH+CO 1.00E+14 0.0 0.0 ! MarinOv 1996

!?mit indenyl+HO2=C6H5CHCH+CO+OH 1.00E+13 0.0 0.0 ! MarinOv 1996

!mit indenyl+C-C5H5=phnthrn+H+H 1.00E+13 0.0 8000.0 ! MarinOv 1998

CH3C6H4C2H5+OH=CH3C6H4C2H3+H2O+H 8.43E+12 0.0 2583.0 ! MarinOv 1996

CH3C6H4C2H5+H=CH3C6H4C2H3+H2+H 8.00E+13 0.0 8235.0 ! MarinOv 1996

CH3C6H4C2H3+OH=INDENE+H+H2O 1.26E+13 0.0 2583.0 ! MarinOv 1996, ?

CH3C6H4C2H3+H=INDENE+H+H2 3.98E+02 3.44 3120.0 ! MarinOv 1996, ?

CH3indene+OH=CH3indenyl+H2O 3.43E+09 1.18 -447.0 ! MarinOv 1996

CH3indene+O=CH3indenyl+OH 1.81E+13 0.0 3080.0 ! MarinOv 1996

CH3indene+H=CH3indenyl+H2 2.19E+08 1.77 3000.0 ! MarinOv 1996

CH3indene+H=INDENE+CH3 1.20E+13 0.0 5200.0 ! MarinOv 1996

CH3indenyl+H=CH3indene 2.00E+14 0.0 0.0 ! MarinOv 1996

CH3indenyl+C-C5H5=CH3phnthrn+H+H 1.00E+13 0.0 8000.0 ! MarinOv 1998

INDENE\*+CH3=CH3indene 1.e13 0. 0. !vb, 01LIN/MAU

C10H10+OH=C10H9+H2O 5.00E+06 2.0 0.0 ! MarinOv 1996

C10H10+O=C10H9+OH 7.00E+11 0.7 6000.0 ! MarinOv 1996

C10H10+H=C10H9+H2 2.00E+05 2.5 2500.0 ! MarinOv 1996

C10H9+H=C10H10 1.00E+14 0.0 0.0 ! MarinOv 1996

C10H8+H=C10H9 5.00E+14 0.0 5000.0 ! Sauer 1970

!mit C10H8+OH=C10H7+H2O 2.44E+08 1.42 1454.0 ! MarinOv 1996

!mit C10H8+OH=C10H7OH+H 9.00E+12 0.0 10592.0 ! MarinOv 1996

C10H8+O=C10H7O-1+H 1.40E+13 0.0 1792.0 ! FreriCHs 1990/mit

C10H8+O=C10H7O-2+H 1.40E+13 0.0 1792.0 ! FreriCHs 1990/mit

!mit C10H8+H=C10H7+H2 4.55E+02 3.3 5690.0 ! MarinOv 1996

!mit C10H7+H=C10H8 1.00E+14 0.0 0.0 ! MarinOv 1996

!mit C10H7+O2=C10H7O+O 1.00E+13 0.0 0.0 ! (fff)

!mit C10H7+OH=C10H7O+H 5.00E+13 0.0 0.0 ! MarinOv 1996

!mit C10H7+CH3=C10H7CH2+H 2.00E+13 0.0 0.0 ! (eee)

!C10H7S+CH3=C10H7CH2+H 5.00E+13 .0 .0 !mit,mar

!C10H7P+CH3=C10H7CH2+H 5.00E+13 .0 .0 !mit,mar

!mit C10H7+C2H2=acenphthln+H 1.00E+20 -2.08 12000.0 ! Wang 1994

!C10H7S+C2H2=A2R5+H 3.98E+13 .0 10100.0 !mit,mar

!mit C10H7+C2H2=C10H7CCH+H 1.17E-7 5.248 -9482.0 ! TOtal Wang 1994

!mit C10H7+C6H5=FLTHN+H+H 5.00E+12 0.0 0.0 ! (ggg)

!mit C10H7+C6H6=FLTHN+H+H2 4.00E+11 0.0 4000.0 ! (HHH)

!mit C10H7O+H=C10H7OH 1.00E+14 0.0 0.0 ! MarinOv 1996

!C10H7O+H=C10H7OH 2.53E+14 .0 .0 !mit,baulch

!C10H7OH+H=C10H7O+H2 1.15E+14 .0 12400.0 !mit,baulch

!\>\>\>C10H7OH+H=C10H8+OH 2.23E+13 .0 7929.0 !mit,baulch

!C10H7OH+OH=C10H7O+H2O 6.00E+12 .0 .0 !mit, he et al

!mit C10H7OH+OH=C10H7O+H2O 2.95E+06 2.0 -1312.0 ! MarinOv 1996

!mit C10H7OH+H=C10H7O+H2 1.58E+13 0.0 6100.0 ! MarinOv 1996

!mit C10H7O=indenyl+CO 7.40E+11 0.0 43850.0 ! MarinOv 1996

A2CH3-1+OH=A2CH2-1+H2O 1.27E+13 0.0 2583.0 ! MarinOv 1996

A2CH3-2+OH=A2CH2-2+H2O 1.27E+13 0.0 2583.0 ! MarinOv 1996

A2CH3-1+O=A2CH2-1+OH 5.00E+08 1.5 8000.0 ! MarinOv 1996

A2CH3-2+O=A2CH2-2+OH 5.00E+08 1.5 8000.0 ! MarinOv 1996

A2CH3-1+H=A2CH2-1+H2 3.98E+02 3.44 3120.0 ! MarinOv 1996

A2CH3-2+H=A2CH2-2+H2 3.98E+02 3.44 3120.0 ! MarinOv 1996

!mit C10H7CH3+OH=C10H7CH2+H2O 1.27E+13 0.0 2583.0 ! MarinOv 1996

!mit C10H7CH3+O=C10H7CH2+OH 5.00E+08 1.5 8000.0 ! MarinOv 1996

!mit C10H7CH3+H=C10H7CH2+H2 3.98E+02 3.44 3120.0 ! MarinOv 1996

!mit C10H7CH3+H=C10H8+CH3 1.20E+13 0.0 5148.0 ! MarinOv 1996

!mit C10H7CH2+H=C10H7CH3 1.00E+14 0.0 0.0 ! MarinOv 1996

! C10H7CH2+O=C10H7+CH2O 1.00E+14 0.0 0.0 ! MarinOv 1996-mit?

! C10H7CH2+HO2=\>C10H7+CH2O+OH 1.00E+13 0.0 0.0 ! MarinOv 1996-mit?

!C10H7CH2+C2H2=bz(a)ndene+H 3.20E+11 0.0 7000.0 ! MarinOv 1996

! C10H7CH2+CH3=C10H7C2H5 1.19E+13 0.0 221.0 ! MarinOv 1996

! C10H7C2H5+OH=C10H7C2H3+H2O+H 8.44E+12 0.0 2583.0 ! MarinOv 1996

! C10H7C2H5+H=C10H7C2H3+H2+H 8.00E+13 0.0 8235.0 ! MarinOv 1996

A2CH2-1+O=C10H7\*1+CH2O 1.00E+14 0.0 0.0 ! MarinOv 1996-mit?

A2CH2-2+O=C10H7\*2+CH2O 1.00E+14 0.0 0.0 ! MarinOv 1996-mit?

!mit C10H7CH2+HO2=\>C10H7+CH2O+OH 1.00E+13 0.0 0.0 ! MarinOv 1996-mit?

A2CH2-1+C2H2=bz(a)ndene+H 3.20E+11 0.0 7000.0 ! MarinOv 1996/vb-overall
bz(x)indene

A2CH2-2+C2H2=bz(a)ndene+H 3.20E+11 0.0 7000.0 ! MarinOv 1996/vb-overall
bz(x)indene

A2CH2-1+CH3=C10H7C2H5 1.19E+13 0.0 221.0 ! MarinOv 1996/overal c10h7c2h5

A2CH2-2+CH3=C10H7C2H5 1.19E+13 0.0 221.0 ! MarinOv 1996

!mit C10H7C2H5+OH=C10H7C2H3+H2O+H 8.44E+12 0.0 2583.0 ! MarinOv 1996

!mit C10H7C2H5+H=C10H7C2H3+H2+H 8.00E+13 0.0 8235.0 ! MarinOv 1996

!mit C10H7C2H3+OH=C10H7CCH2+H2O 1.00E+07 2.0 2000.0 ! MarinOv 1996

!mit C10H7C2H3+H=C10H7CCH2+H2 2.00E+07 2.0 6000.0 ! MarinOv 1996

!mit C10H7CCH2+OH=C10H7CCH+H2O 2.00E+13 0.0 0.0 ! MarinOv 1996

!mit C10H7CCH2+H=C10H7CCH+H2 5.00E+13 0.0 0.0 ! MarinOv 1996

A2C2H3-2+OH=A2VINP+H2O 1.00E+07 2.0 2000.0 ! MarinOv 1996-mit

A2C2H3-2+H=A2VINP+H2 2.00E+07 2.0 6000.0 ! MarinOv 1996-mit

A2VINP+OH=A2C2H-1+H2O 2.00E+13 0.0 0.0 ! MarinOv 1996-mit

A2VINP+OH=A2C2H-2+H2O 2.00E+13 0.0 0.0 ! MarinOv 1996-mit

!mit A2VINP+H=A2C2H-1+H2 5.00E+13 0.0 0.0 ! MarinOv 1996-mit

!mit A2VINP+H=A2C2H-2+H2 5.00E+13 0.0 0.0 ! MarinOv 1996-mit

!mit A2C2H-1+OH=C10H6CCH+H2O 1.63E+08 1.42 1454.0 ! MarinOv 1996,mit

!mit A2C2H-2+OH=C10H6CCH+H2O 1.63E+08 1.42 1454.0 ! MarinOv 1996,mit

!mit C10H7CCH+OH=C10H6CCH+H2O 1.63E+08 1.42 1454.0 ! MarinOv 1996

!mit A2C2H-1+H=C10H6CCH+H2 3.03E+02 3.3 5690.0 ! MarinOv 1996,mit

!mit A2C2H-2+H=C10H6CCH+H2 3.03E+02 3.3 5690.0 ! MarinOv 1996

!mit C10H7CCH+H=C10H6CCH+H2 3.03E+02 3.3 5690.0 ! MarinOv 1996

!? C10H7CCH+H=acenphthln+H 8.459E+21 -2.614 7062.6 !TOtal Wang 1994

!?A2C2H-1+H=A2R5+H 8.459E+21 -2.614 7062.6 !TOtal Wang 1994

!mit C10H6CCH+C2H2=phnthryl-1 1.068E+04 2.324 -657.3 ! TOtal Wang 1994

FLUORENE+OH=fluoryl+H2O 3.43E+09 1.18 -447.0 ! MarinOv 1996

FLUORENE+O=fluoryl+OH 1.81E+13 0.0 3080.0 ! MarinOv 1996

FLUORENE+H=fluoryl+H2 2.19E+08 1.77 3000.0 ! MarinOv 1996

fluoryl+H=FLUORENE 2.00E+14 0.0 0.0 ! MarinOv 1996

bz(a)ndnyl+H=bz(a)ndene 2.00E+14 0.0 0.0 ! MarinOv 1996

bz(a)ndene+OH=bz(a)ndnyl+H2O 3.43E+09 1.18 -447.0 ! MarinOv 1996

bz(a)ndene+O=bz(a)ndnyl+OH 1.81E+13 0.0 3080.0 ! MarinOv 1996

bz(a)ndene+H=bz(a)ndnyl+H2 2.19E+08 1.77 3000.0 ! MarinOv 1996

!mit ? bz(a)ndnyl+C-C5H5=CHRYSEN+H+H 1.00E+13 0.0 8000.0 ! nMM 1996

!mit phnthrn+OH=phnthryl-1+H2O 2.17E+08 1.42 1454.0 ! MarinOv 1996

!mit phnthrn+OH=phnthryl-9+H2O 5.43E+07 1.42 1454.0 ! MarinOv 1996

!mit phnthrn+OH=phnthrol-1+H 9.00E+12 0.0 10592.0 ! MarinOv 1996

!mit phnthrn+OH=phnthrol-9+H 9.00E+12 0.0 10592.0 ! MarinOv 1996

!mit phnthrn+H=phnthryl-1+H2 4.04E+02 3.3 5690.0 ! MarinOv 1996

!mit phnthrn+H=phnthryl-9+H2 1.01E+02 3.3 5690.0 ! MarinOv 1996

!mit A3L=phnthrn 8.00E+12 0.0 65000.0 ! COlket 1994

!mit phnthryl-1+H=phnthrn 8.00E+13 0.0 0.0 ! MarinOv 1996

!mit phnthryl-9+H=phnthrn 8.00E+13 0.0 0.0 ! MarinOv 1996

! phnthryl-1+O2= phnthroxy-1+O 1.00E+13 0.0 0.0 ! (fff)

! phnthryl-9+O2= phnthroxy-9+O 1.00E+13 0.0 0.0 ! (fff)

! phnthrol-1+OH=phnthroxy-1+H2O 2.95E+06 2.0 -1310.0 ! MarinOv 1996

! phnthrol-1+H=phnthroxy-1+H2 1.59E+13 0.0 6100.0 ! MarinOv 1996

! phnthroxy-1+H=phnthrol-1 1.00E+14 0.0 0.0 ! MarinOv 1996

! phnthrol-9+OH=phnthroxy-9+H2O 2.95E+06 2.0 -1310.0 ! MarinOv 1996

! phnthrol-9+H=phnthroxy-9+H2 1.59E+13 0.0 6100.0 ! MarinOv 1996

! phnthroxy-9+H=phnthrol-9 1.00E+14 0.0 0.0 ! MarinOv 1996

!?mit phnthroxy-1=bz(a)ndnyl+CO 7.40E+11 0.0 43850.0 ! MarinOv 1996

! phnthroxy-9=fluoryl+CO 7.40E+11 0.0 43850.0 ! MarinOv 1996

A3\*1+O2= phnthroxy-1+O 1.00E+13 0.0 0.0 ! (fff)

A3\*9+O2= phnthroxy-9+O 1.00E+13 0.0 0.0 ! (fff)

phnthrol-1+OH=phnthroxy-1+H2O 2.95E+06 2.0 -1310.0 ! MarinOv 1996

phnthrol-1+H=phnthroxy-1+H2 1.59E+13 0.0 6100.0 ! MarinOv 1996

phnthroxy-1+H=phnthrol-1 1.00E+14 0.0 0.0 ! MarinOv 1996

phnthrol-9+OH=phnthroxy-9+H2O 2.95E+06 2.0 -1310.0 ! MarinOv 1996

phnthrol-9+H=phnthroxy-9+H2 1.59E+13 0.0 6100.0 ! MarinOv 1996

phnthroxy-9+H=phnthrol-9 1.00E+14 0.0 0.0 ! MarinOv 1996

phnthroxy-1=bz(a)ndnyl+CO 7.40E+11 0.0 43850.0 ! MarinOv 1996

phnthroxy-9=fluoryl+CO 7.40E+11 0.0 43850.0 ! MarinOv 1996

!mit phnthryl-1+C2H2=PYRENE+H 3.492E+10 0.557 5658.0 ! TOtal Wang 1996

!?mit phnthryl-1+CH3=hc4-p(def)pthn+H+H 2.00E+13 0.0 0.0 ! (eee)

!?mit CH3phnthrn+OH=hc4-p(def)pthn+H2O+H 1.27E+13 0.0 2583.0 ! nMM 1996

!mit CH3phnthrn+H=hc4-p(def)pthn+H2+H 3.98E+02 3.44 3120.0 ! nMm 1996

! CH3phnthrn+H=phnthrn+CH3 1.20E+13 0.0 5148.0 !MarinOv1996

CH3phnthrn+H=A3+CH3 1.20E+13 0.0 5148.0 !MarinOv1996

!?mit hc4-p(def)pthn+OH=hc4-p(def)pthyl+H2O 3.43E+09 1.18 -447.0 !nmm96

!mit hc4-p(def)pthn+O=hc4-p(def)pthyl+OH 1.81E+13 0.0 3080.0 !nmm96

!mit hc4-p(def)pthn+H=hc4-p(def)pthyl+H2 2.19E+08 1.77 3000.0 !nmm96

!mit hc4-p(def)pthyl+H=hc4-p(def)pthn 2.00E+14 0.0 0.0 !MarinOv 1996

!mit CHRYSEN+H=BGHIF+H2+H 3.03E+02 3.3 5690.0 !MarinOv 1996

!mit CHRYSEN+OH=BGHIF+H2O+H 1.63E+08 1.42 1454.0 !MarinOv 1996

C3H3+CH2=CH2CHCCH+H 4.00E+13 0.0 0.0 !Miller 1992

C-C5H5+CH3=ch3cy24pd 1.76E+50 -11.0 18600. !Ritter 1990

ch3cy24pd+H=C-C5H6+CH3 1.00E+13 0.0 1300.0 !Ritter 1990

C6H6+H=ch3cy24pd1 2.39E+27 -3.92 29200. !Ritter 1990

cyc6h7=ch3cy24pd1 5.00E+12 0.0 38100. !Ritter 1990

ch3cy24pd1+H=ch3cy24pd 1.00E+14 0.0 0.0 !MarinOv 1998

ch3cy24pd1+H=C-C5H5+CH3 1.00E+14 0.0 0.0 !MarinOv 1998

cyc6h7=ch3dcy24pd 5.50E+10 0.0 23500. !Ritter 1990

C6H6+H=cyc6h7 4.87E+56 -12.73 26800. !Ritter 1990

ch3dcy24pd+H2=ch3cy24pd+H 4.00E+12 0.0 15000. !Ritter 1990

fulvene=C6H6 9.84E+37 -7.4 76979. !SHandrOss1996

fulvene+H=C6H6+H 3.00E+12 0.5 2000.0 !MarinOv 1998

fulvene+H=fulvenyl+H2 3.03E+2 3.3 5690. !MarinOv 1998

fulvene+OH=fulvenyl+H2O 1.63E+8 1.42 1454. !MarinOv 1998

fulvenyl+H=C6H5+H 1.00E+14 0.0 0.0 !MarinOv 1998

fulvenyl+O2=C-C5H4O+HCO 1.00E+12 0.0 0.0 !MarinOv 1998

! \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*

!mit biphenyl+H=C12H9+H2 2.50E+14 .0 16000.0 !mit25-27, kiefer

!mit biphenyl+OH=C12H9+H2O 2.10E+13 .0 4600.0 !mit25-27, madronich,
felder

!mit C12H9+C2H2=phnthrn+H 3.98E+13 .0 10100.0 !mit25-27, fahr,stein

!mit? phnthryl-1+C2H2=A3YNE+H 3.98E+13 .0 10100.0 !mit

!mit A3YNE+H=A3YNE\*S+H2 2.50E+14 .0 16000.0 !mit

!mit A3YNE+OH=A3YNE\*S+H2O 2.10E+13 .0 4600.0 !mit

!mit A3YNE\*S+C2H2=CHRYSEN\*S 3.98E+13 .0 10100.0 !mit

!mit CHRYSEN\*S+H=CHRYSEN 5.00E+13 .0 .0 !mit

!mit A3L\*P+C2H2=A3LYNE+H 3.98E+13 .0 10100.0 !mit

!mit A3LYNE+H=A3LYNE\*P+H2 2.50E+14 .0 16000.0 !mit

! mitA3LYNE+OH=A3LYNE\*P+H2O 2.10E+13 .0 4600.0 !mit

!mit A3LYNE\*P+C2H2=A4L\*S 3.98E+13 .0 10100.0 !mit

!mit A4L\*S+H=A4L 5.00E+13 .0 .0 !mit

! rxn 97,98

!mit phnthryl-9+C6H5=BBFLUOR+H+H 5.00E+12 .0 .0 !mit A3\*S1

!mit phnthryl-9+C6H6=BBFLUOR+H2+H 4.00E+11 .0 4000.0 !mitA3\*S1

!mit PYRENE\*S1+C6H5=INPYR+H+H 5.00E+12 .0 .0 !mit,

!mit PYRENE\*S1+C6H6=INPYR+H2+H 4.00E+11 .0 4000.0 !mit,

!vb PYRENE\*P+CH3=PYRENECH2+H 5.00E+13 .0 .0 !mit,

!vb PYRENECH2+H=PYRENECH3 1.00E+14 .0 .0 !mit,

!vb PYRENECH3+H=PYRENE+CH3 1.20E+13 .0 5148.0 !mit,

!mit ? PYRENE+OH=A3-9+CH2CO 1.30E+13 .0 10600.0 !mit,A3\*S1

!mit PYRENE+OH=A3\*S2+CH2CO 1.30E+13 .0 10600.0 !mit,

!mit? PYRENE+O=A3-9+HCCO 2.20E+13 .0 4530.0 !mit,A3\*S1

!mit PYRENE+O=A3\*S2+HCCO 2.20E+13 .0 4530.0 !mit,

!mit PYRENE\*S1+O2=A3\*4+2CO 2.10E+12 .0 7470.0 !mit,

!mit PYRENE\*S2+O2=A3\*S2+2CO 2.10E+12 .0 7470.0 !mit,

!mit C10H8+C6H5CH2=BENZNAP+H 1.20E+12 .0 15940.0 !mit,

!mit C10H7+C6H5CH2=BENZNAP 2.00E+22 -3.0 2304.0 !mit,C10H7P

!mitBENZNAP+H=BENZNAP\*P+H2 2.50E+14 .0 16000.0 !mit,

!mit BENZNAP+OH=BENZNAP\*P+H2O 2.10E+13 .0 4600.0 !mit,

!mit BENZNAP\*P=C17H12+H 4.00E+11 .0 4000.0 !mit,

!mit C6H6+C6H5CH2=BENZYLB+H 1.20E+12 .0 15940.0 !mit,C7H7

!mit C6H5+C6H5CH2=BENZYLB 2.00E+22 -3.0 2304.0 !mit,C7H7

!mit BENZYLB+H=BENZYLB\*+H2 2.50E+14 .0 16000.0 !mit,

!mit BENZYLB+OH=BENZYLB\*+H2O 2.10E+13 .0 4600.0 !mit,

!mit? BENZYLB\*=FLUORENE+H 4.00E+11 .0 4000.0 !mit,

!C10H7P+C2H2=A2YNEP+H 3.98E+13 .0 10100.0 !mit,

!A2YNEP+H=A2YNEP\*S+H2 2.50E+14 .0 16000.0 !mit,

!A2YNEP+OH=A2YNEP\*S+H2O 2.10E+13 .0 4600.0 !mit,

!C10H6CCH +C2H2=phnthryl-9 3.98E+13 .0 10100.0 !mit,A2YNEP\*S,A3\*S1,?

!vb C10H6CCH +C2H2=A3-9 3.98E+13 .0 10100.0 !mit,A2YNEP\*S,A3\*S1,?

!A3\*S1+H=A3 5.00E+13 .0 .0 !mit,

!A2YNEP+H=A2YNEP\*P+H2 2.50E+14 .0 16000.0 !mit,

!A2YNEP+OH=A2YNEP\*P+H2O 2.10E+13 .0 4600.0 !mit,

! mit C10H6CCH+C2H2=A3L\*S 3.98E+13 .0 10100.0 !mit,A2YNEP\*P

!mit A3L\*S+H=A3L 5.00E+13 .0 .0 !mit,

!mit A3L+H=A3L\*S+H2 2.50E+14 .0 16000.0 !mit,

!mit A3L+OH=A3L\*S+H2O 2.10E+13 .0 4600.0 !mit,

!mit A3L+H=A3L\*P+H2 2.50E+14 .0 16000.0 !mit,

!mit A3L+OH=A3L\*P+H2O 2.10E+13 .0 4600.0 !mit,

!mit A3L\*P+H=A3L 5.00E+13 .0 .0 !mit,

!mit A3L=A3 8.00E+12 .0 65000.0 !mit,

!mit ? -yl-1+} phnthryl-9+C2H2=ACEPHA+H 3.98E+13 .0 10100.0 !mit,

!C10H7+C6H5=FLTHN+H+H 5.00E+12 .0 .0 !mitC10H7S,

!C10H7+C6H6=FLTHN+H+H2 4.00E+11 .0 4000.0 !mit,C10H7S

!mit FLTHN-+CH3=FLTHNCH2+H 5.00E+13 .0 .0 !mit,

FLTHN\*7+CH3=FLTHNCH2+H 5.00E+13 .0 .0 !vb, ch3-subst only

FLTHNCH2+H=FLTHNCH3 1.00E+14 .0 .0 !mit,

FLTHNCH3+H=FLTHN+CH3 1.20E+13 .0 5148.0 !mit,

!methylbenzo\[ghi\]fluoranthene

BGHIF-+CH3=BGHIFCH2+H 5.00E+13 .0 .0 !mit,

BGHIFCH2+H=BGHIFCH3 1.00E+14 .0 .0 !mit,

BGHIFCH3+H=BGHIF+CH3 1.20E+13 .0 5148.0 !mit,

BGHIF-+C2H2=BGHIFC2H+H 3.98E+13 .0 10100.0 !mit,

COR-+CH3=CORCH2+H 5.00E+13 .0 .0 !mit,

CORCH2+H=CORCH3 1.00E+14 .0 .0 !mit,

CORCH3+H=COR+CH3 1.20E+13 .0 5148.0 !mit,

!mit ACEPHA=FLTHN 8.51E+12 .0 62860.0 !mit,

!A3+OH=A3\*P+H2O 2.10E+13 .0 4600.0 !mit,phnthryl-1

!A3+OH=A3\*S1+H2O 2.10E+13 .0 4600.0 !mit,phnthryl-9

!A3+OH=A3\*S2+H2O 2.10E+13 .0 4600.0 !mit,

! ethinylfluoranthene

!FLTHN-+C2H2=FLTHNC2H+H 3.98E+13 .0 10100.0 !mit(141)

FLTHN\*7+C2H2=FLTHNC2H+H 3.98E+13 .0 10100.0 !mit,vb c2hsubstitued only
flthn\*7

!

!

! \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*

! \*\*\* additions from c7-pah-c-b.m, 07/11/02 \*\*\*

C6H6+CH2\*=C6H5CH3 4.0E+13 0.0 8680.0

C6H6+CH2=C6H5CH3 1.7E+13 0.0 8680.0

INDENE\*+CH2\*=C10H9 1.e14 0. 0.

C-C5H5+C-C5H5=C10H9+H 2.e13 0. 8000.

!\*\*\* growing up to c32 \*\*\*\*\*\*\*\*\*\*\*\*

!

CORONEN+H=cor- +H2 3.23E07 2.095 15842. !pyrene- \[Mebel et al. 1997\]

CORONEN+C2H=corC2H+H 5.00E+13 0.00 0. !abf, Estimated

!cor- +C2H2=corC2H2

cor- +C2H2=corC2H+H 1.6E14 -0.19 20000.0 \![99,bohm\]

!corC2H2+H=corC2H

!corC2H+H=corC2H2

corC2H+H=corC2H\*+H2 3.23E07 2.095 15842. !pyrene,mmt

corC2H\*+C2H2=cor1- 5.1e48 -10.53 28000. \![99,bohm\]

cor1-+H=cor1 5.00E13 0.0 0. !pyrene, mmt

corC2H\*+C2H2=corC2H)2+H 1.8E+19 -1.67 18800. !abf,a2 760 t

corC2H)2+H=cor1- 6.9E+63 -14.57 29900. !abf,a2, 760 t

!cor-+C4H4=cor1+H 3.3E+33 -5.70 25500. !abf,a2, 760 t

! ch2chcch; h2cccch2

corC2H\*+H=corC2H 5.00E13 0.0 0. !pyrene,mmt

corC2H+C2H=corC2H)2+H 5.00E+13 0.0 0. !abf,a2, Estimated

cor-+CH2CHCCH=cor1+H 3.3E+33 -5.70 25500. !abf,a2, 760 t

!cor-+CH2CHCCH=cor1+H 3.2.e11 0.0 1900. \![99,bohm\]

cor-+C4H2=cor1- 5.1e48 -10.53 28000. \![99,bohm\]

CORONEN+HCCHCCH=cor1+H 1.e12 0. 0. \![99,bohm\]

!

cor1+H=cor1-+H2 3.23E07 2.095 15842. !pyrene,mmt

!cor1+C2H=cor2+H

cor1+C2H=cor1C2H+H 5.00E+13 0.00 0. !abf Estimated

cor1-+C2H2=cor1C2H+H 1.6E14 -0.19 20000.0 \![99,bohm\]

cor1-+C2H2=cor2+H 4.6E6 1.97 7300.0 \![99,bohm\]

!cor1C2H+H=cor1C2H2

!cor1- +C2H2=cor1C2H2

cor1C2H+H=cor2+H 9.0E+38 -7.39 20700. !abf,pyrene,760 t

!cor1C2H2=cor2+H

cor2-+H=cor2 5.00E13 0.0 0. !pyrene,mmt

cor1-+C4H2=cor2+C2H 4.6e6 1.97 7300. \![99,bohm\]

cor1-+C2H3=cor2+H2 1.e13 0.0 0.0 \![99,bohm\]

!

cor2+H= cor2-+H2 3.23E07 2.095 15842. !pyrene,mmt

!cor2+C2H=oval+H

cor2+C2H=cor2C2H+H 5.00E+13 0.00 0. !abf Estimated

cor2-+C2H2=cor2C2H+H 1.6E14 -0.19 20000.0 \![99,bohm\]

cor2-+C2H2=oval+H 4.6E6 1.97 7300.0 \![99,bohm\]

!cor2C2H+H=cor2C2H2

!cor2-+C2H2=cor1C2H2

cor2C2H+H=oval+H 9.0E+38 -7.39 20700. !abf,pyrene,760 t

!cor2C2H2=oval+H

!cor3- +H = oval 5.00E13 0.0 0. !pyrene,mmt

cor2-+C4H2=oval+C2H 4.6e6 1.97 7300. \![99,bohm\]

cor2-+C2H3=oval+H2 1.e13 0.0 0.0 \![99,bohm\]

! bohm et al stuff (1999)

PYRENE+CH3=PYRENECH3+H 2.e12 0.0 17000. !duplicate ?

PYRENECH3+H=PYRENECH3\*+H2 3.23E07 2.095 15842. !pyrene,mmt

PYRENECH3\*+C3H3=BEPYREN+H+H 6.03e11 0. 0.

!BEPYREN+H=BEPYREN\*S+H2 3.23E07 2.095 15842. !pyrene,mmt, duplicate

BEPYREN\*S+C4H2=BGHIPER+C2H 4.6e6 1.97 7300.

! bohm et al growing through ch3/ch3h3 starting from coronene (1999)

CORONEN+CH3=corCH3+H 2.e12 0.0 17000. !bohm etal, 1999

corCH3+H=corCH3\*+H2 3.23E07 2.095 15842. !pyrene,mmt

corCH3\*+C3H3=cor1+H+H 6.03e11 0. 0. !bohm etal, 1999

!

! from b\[a\]pyrene +c6h5

BAPYR+C6H5=BAPYRC6H5+H 1.1e23 -2.92 15890. !bohm etal, 1999

BAPYRC6H5=BAPYRC6)2+H2 5.1e12 0. 64000. !bohm etal, 1999

BAPYRC6)2+H=BAPYRC6)2\*+H2 3.23E07 2.095 15842. !pyrene,mmt

BAPYRC6)2\*+C2H2=BAPYRC6)3+H 4.6E6 1.97 7300.0 \![99,bohm\]

BAPYRC6)3+H=BAPYRC6)3\*+H2 3.23E07 2.095 15842. !pyrene,mmt

BAPYRC6)3\*+C2H2=BAPYRC6)4+H 4.6E6 1.97 7300.0 \![99,bohm\]

BAPYRC6)4+H=BAPYRC6)4\*+H2 3.23E07 2.095 15842. !pyrene,mmt

BAPYRC6)4\*+C2H2=oval+H 4.6E6 1.97 7300.0 \![99,bohm\]

! from chrysene\*4+C6h5

CHRYSEN+C6H5=CHRYSENC6H5+H 1.1e23 -2.92 15890. !bohm etal, 1999

CHRYSENC6H5=CHRYSENC6)2+H2 5.1e12 0. 64000. !bohm etal, 1999

CHRYSENC6)2+H=CHRYSENC6)2\*+H2 3.23E07 2.095 15842. !pyrene,mmt

CHRYSENC6)2\*+C2H2=BAPYRC6)2+H 4.6E6 1.97 7300.0 \![99,bohm\]

! FROM a3\*4

A3+C6H5=A3C6H5+H 1.1e23 -2.92 15890. !bohm etal, 1999

A3C6H5=BEPYREN+H2 5.1e12 0. 64000. !bohm etal, 1999

! \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*

!C5H9(+M)=CH2CHCHCH2+CH3(+M) 9.74e+11 0.4493 35210.00 !wt

! LOW/ 7.074e5 4.108 22890./

! TROE/ 0.73716 2159.8 3 10865.2/

C5H91-3=CH2CHCHCH2+CH3 9.74e+11 0.4493 35210.00 !wt

!C5H10-1=C2H5+aC3H5 1.000e+16 0.000 71400.10 !

C5H10-1=C2H5+aC3H5 6.65e+20 -1.344 74400. !wt, 08/2002

!C2H5+C3H5-a=\>C5H10-1 1.000e+13 0.000 0.00

!AC5H10=C2H5+AC3H5 3.160E+16 0.0 338.60 ! (ce travail) vovelle

!C5H10-1=a-C3H5+C2H5 1.E16 0. 71340. !lind, wt

!C5H10-1=C3H6+C2H4 3.16E12 0. 57430. !lind,wt

C5H10-1=C3H6+C2H4 2.47E6 1.7338 53300. !wt,08/2002

C5H10-1+H=C5H91-3+H2 2.800e+13 0.000 4000.00

!C5H9+H2=\>C5H10-1+H 1.000e+12 0.000 14000.00

C5H10-1+O=C5H91-3+OH 2.540e+05 2.560 -1130.02

!C5H9+OH=\>C5H10-1+O 7.000e+11 0.000 29900.10

C5H10-1+O=pC4H9+HCO 1.000e+11 0.000 0.00

!pC4H9+HCO=\>C5H10-1+O 0.000e+00 0.000 0.00

C5H10-1+O=nC3H7+CH3CO 1.000e+11 0.000 0.00

C5H10-1+OH=C5H91-3+H2O 6.800e+13 0.000 3059.99

!C5H9+H2O=\>C5H10-1+OH 5.000e+12 0.000 26500.00

C5H10-1+OH=pC4H9+CH2O 1.000e+11 0.000 0.00

!pC4H9+CH2O=\>C5H10-1+OH 0.000e+00 0.000 0.00

C5H10-1+OH=nC3H7+CH3CHO 1.000e+11 0.000 0.00

C5H10-1+CH3=C5H91-3+CH4 1.000e+11 0.000 7299.95

!C5H9+CH4=\>C5H10-1+CH3 6.000e+11 0.000 17900.10

! \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*

CH3CO+H=\>CH2CO+H2 2.000e+13 0.000 0.00

CH2CO+H2=\>CH3CO+H 7.270e+09 0.000 83039.91

CH3CO+O=\>CH2CO+OH 2.000e+13 0.000 0.00

CH2CO+OH=\>CH3CO+O 7.270e+09 0.000 83039.91

!CH3CO+CH3=\>CH2CO+CH4 5.000e+13 0.000 0.00

!CH2CO+CH4=\>CH3CO+CH3 7.270e+09 0.000 83039.91

C2H6+CH=\>C2H5+CH2 1.100e+14 0.000 -260.04

C2H5+CH2=\>C2H6+CH 3.829e+10 0.560 440.01

CH2OH+CH2O=\>CH3OH+HCO 1.292e-01 4.560 6596.08

CH3OH+HCO=\>CH2OH+CH2O 9.630e+03 2.900 13109.94

!C2H3CO=\>C2H3+CO 2.040e+14 -0.400 31450.05

!C2H3+CO=\>C2H3CO 1.510e+11 0.000 4809.99

!CH2CHCHO+OH=\>C2H3CO+H2O 9.240e+06 1.500 -962.00

!C2H3CO+H2O=\>CH2CHCHO+OH 1.439e+07 1.530 36450.05

!CH2CHCHO+H=\>C2H3CO+H2 1.340e+13 0.000 3299.95

!C2H3CO+H2=\>CH2CHCHO+H 4.820e+12 0.030 25559.99

!CH2CHCHO+O=\>C2H3CO+OH 5.940e+12 0.000 1868.07

!C2H3CO+OH=\>CH2CHCHO+O 9.384e+11 0.030 22030.11

CH2CHCHO+HO2=\>CH2CHCO+H2O2 3.010e+12 0.000 11929.97

CH2CHCO+H2O2=\>CH2CHCHO+HO2 2.783e+13 -0.300 17880.02

!CH2CHCHO+CH3=\>C2H3CO+CH4 2.608e+06 1.780 5911.09

!C2H3CO+CH4=\>CH2CHCHO+CH3 2.451e+07 1.810 28650.10

!C2H3CHO+CH3O2=\>C2H3CO+CH3O2H 3.010e+12 0.000 11929.97

!C2H3CO+CH3O2H=\>C2H3CHO+CH3O2 5.794e+13 -0.470 14859.94

C3H5O=\>CH2CHCHO+H 1.000e+14 0.000 29099.90

CH2CHCHO+H=\>C3H5O 7.714e+11 0.480 17750.00

C3H5O=\>C2H3+CH2O 2.028e+12 0.090 23559.99

C2H3+CH2O=\>C3H5O 1.500e+11 0.000 10599.90

C3H5O+O2=\>CH2CHCHO+HO2 1.000e+12 0.000 6000.00

CH2CHCHO+HO2=\>C3H5O+O2 1.288e+11 0.000 32000.00

aC3H5+HO2=\>C3H5O+OH 7.000e+12 0.000 -1000.00

C3H5O+OH=\>aC3H5+HO2 2.041e+13 -0.160 12260.04

aC3H4+HO2=\>C2H4+CO+OH 1.000e+12 0.000 14000.00

C2H4+CO+OH=\>aC3H4+HO2 1.000e+00 0.000 0.00

aC3H4+HO2=\>C3H3+H2O2 3.000e+13 0.000 14000.00

C3H3+H2O2=\>aC3H4+HO2 1.551e+16 -1.380 44000.00

aC3H5+C2H5=\>C2H4+C3H6 4.000e+11 0.000 0.00

C2H4+C3H6=\>aC3H5+C2H5 6.937e+16 -1.330 52799.95

!aC3H5+C2H3=\>C2H4+aC3H4 1.000e+12 0.000 0.00

!C2H4+aC3H4=\>aC3H5+C2H3 1.624e+13 0.050 48190.01

aC3H4+aC3H5=\>C3H3+C3H6 2.000e+11 0.000 7700.05

C3H3+C3H6=\>aC3H4+aC3H5 2.644e+19 -2.710 42140.06

!pC3H4=\>C2H+CH3 4.200e+16 0.000 100000.00

!C2H+CH3=\>pC3H4 1.018e+12 0.610 -1599.90

!c3 C3H4-p+O2=\>C3H3+HO2 2.000e+13 0.000 41599.90

!c3 C3H3+HO2=\>C3H4-p+O2 2.354e+11 0.140 77.92

pC3H4+HO2=\>C2H4+CO+OH 3.000e+12 0.000 19000.00

C2H4+CO+OH=\>pC3H4+HO2 1.000e+00 0.000 0.00

pC3H4+O=\>C3H3+OH 7.650e+08 1.500 8599.90

C3H3+OH=\>pC3H4+O 2.177e+08 1.310 22469.89

pC3H4+O=\>C2H3+HCO 3.200e+12 0.000 2010.04

C2H3+HCO=\>pC3H4+O 2.548e+12 -0.390 32349.90

pC3H4+C2H3=\>C3H3+C2H4 1.000e+12 0.000 7700.05

C3H3+C2H4=\>pC3H4+C2H3 9.541e+11 -0.390 52450.05

pC3H4+aC3H5=\>C3H3+C3H6 1.000e+12 0.000 7700.05

C3H3+C3H6=\>pC3H4+aC3H5 4.931e+16 -1.730 37950.05

!C3H3+CH3=\>C2H5+C2H 4.564e+17 -1.100 48729.92

!C2H5+C2H=\>C3H3+CH3 1.810e+13 0.000 0.00

!CH2CHO=\>CH2CO+H 3.094e+15 -0.260 50820.03

!CH2CO+H=\>CH2CHO 5.000e+13 0.000 12299.95

HCCO+O2=\>CO2+HCO 2.400e+11 0.000 -853.97

CO2+HCO=\>HCCO+O2 1.474e+14 0.000 133599.90

CH3CHCO+OH=C2H5+CO2 1.730e+12 0.000 -1010.04

!C2H5+CO2=\>CH3CHCO+OH 0.000e+00 0.000 0.00

CH3CHCO+O=CH3CHO+CO 3.200e+12 0.000 -436.90

!CH3CHO+CO=\>CH3CHCO+O 0.000e+00 0.000 0.00

CH2\*+CH2CO=\>C2H4+CO 1.600e+14 0.000 0.00

C2H4+CO=\>CH2\*+CH2CO 4.596e+15 -0.060 105599.90

! \*\*\* block of c6 reactions \*\*\*

C6H13-1=\>C2H4+pC4H9 5.446e+17 -1.290 29580.07

C2H4+pC4H9=\>C6H13-1 3.300e+11 0.000 7200.05

!AC6H13=\>C2H4+AC4H9 2.500E+13 0.0 120.4 ! (ce travail) vovelle

!BC6H13=\>n-C3H7+C3H6 1.600E+13 0.0 118.3 ! (ce travail) vovelle

!C6H13-1=C2H4+p-C4H9 2.52e13 0. 28800. ! lind

!C6H13-2=n-C3H7+C3H6 1.6e13 0. 28300. ! lind

C6H13-1=\>C6H12-1+H 2.091e+16 -0.890 37950.05

C6H12-1+H=\>C6H13-1 1.000e+13 0.000 2900.10

!

C6H12-1+OH=C6H111-3+H2O 3.000e+13 0.000 1229.92

!C6H11+H2O=\>C6H12-1+OH 9.764e+14 -0.130 39260.04

!

C6H12-1+H=C6H111-3+H2 3.700e+13 0.000 3900.10

!C6H11+H2=\>C6H12-1+H 2.781e+14 -0.130 26770.08

C6H12-1+CH3=C6H111-3+CH4 1.000e+12 0.000 7299.95

!C6H11+CH4=\>C6H12-1+CH3 1.964e+14 -0.130 30650.10

C6H12-1+O=C6H111-3+OH 2.120e+11 0.130 9125.00

!C6H11+OH=\>C6H12-1+O 7.000e+11 0.000 29900.10

C6H12-1+OH=C2H4+nC3H7+CH2O 17168841800 0.18487 -2672.4997 !wt/c5h11-1

C6H12-1+OH=C3H6+C2H5+CH2O 6.91067E+16 -1.8177 -1252.84975 !wt/c5h11-1

C6H12-1+OH=C4H8-1+CH3+CH2O 841.056 2.09724 -7059.418705 !wt/c5h11-1

C6H12-1+O=C2H4+nC3H7+HCO 17168841800 0.18487 277.5503 !wt/c5h11-1

C6H12-1+O=C3H6+C2H5+HCO 6.91067E+16 -1.8177 1697.20025 !wt/c5h11-1

C6H12-1+O=C4H8-1+CH3+HCO 841.056 2.09724 -4109.368705 !wt/c5h11-1

!C6H11(+M)=CH2CHCHCH2+C2H5(+M) 1.857e+10 0.95655 32880.00 !wt, may 2002

! LOW / 1.198e8 -4.818 21110/

! TROE/0.8327 3235.15 3./

C6H111-3=CH2CHCHCH2+C2H5 1.857e+10 0.95655 32880.00 !wt, may 2002

!C6H12-1=\>nC3H7+aC3H5 1.000e+16 0.000 79000.00 ! vb, dH=78.8

!nC3H7+aC3H5=\>C6H12-1 1.000e+13 0.000 0.00

C6H12-1=nC3H7+aC3H5 1.877e22 -1.799 74750.00 !wt,08/2000

C6H12-1=C3H6+C3H6 1.8e6 1.8133 53260.00 !wt,08/2000

! \*\*\* main n-heptane decomposition reactions, WT, april, 2001, data
for 760 torr \*\*\*

nC7H16=C6H13-1+CH3 4.15e+132 -33.37 158270.0 !wt,04/01

!nC7H16=C5H11-1+C2H5 7.53e+130 -32.851 154720.0 !wt,04/01

nC7H16=C2H4+nC3H7+C2H5 1.2928E+130 -32.66613 156047.5003 !c5h11, wt

nC7H16=C3H6+C2H5+C2H5 5.2037E+136 -34.6687 157467.1503 !c5h11, wt

nC7H16=C4H8-1+CH3+C2H5 6.3332E+122 -30.75376 151660.5813 !c5h11, wt

nC7H16=pC4H9+nC3H7 3.18e+129 -32.451 153300.0 !wt, 04/01

! \*\*\* H atom abstractions/isomerization/decomposition -
westbrook(01)+wt data \*\*\*

! including c5h11 decomposition

nC7H16+H=C2H4+C2H4+nC3H7+H2 141.1296631 3.76521 9899.0723

DUPLICATE

nC7H16+OH=C2H4+C2H4+nC3H7+H2O 7936304.178 1.98521 5209.0723

DUPLICATE

nC7H16+O=C2H4+C2H4+nC3H7+OH 1583.500865 3.43521 8385.0723

DUPLICATE

nC7H16+CH3=C2H4+C2H4+nC3H7+CH4 0.000691223 4.66521 10773.0723

DUPLICATE

nC7H16+HO2=C2H4+C2H4+nC3H7+H2O2 12578194465 1.01521 24059.0723

DUPLICATE

nC7H16+CH3O=C2H4+C2H4+nC3H7+CH3OH 723799543.5 1.01521 10619.0723

DUPLICATE

nC7H16+O2=C2H4+C2H4+nC3H7+HO2 95415362558 1.01521 54379.0723

DUPLICATE

nC7H16+C2H5=C2H4+C2H4+nC3H7+C2H6 228885512.7 1.01521 17019.0723

DUPLICATE

nC7H16+C2H3=C2H4+C2H4+nC3H7+C2H4 2288855127 1.01521 21619.0723

DUPLICATE

nC7H16+H=C2H4+C3H6+C2H5+H2 568064050.3 1.76264 11318.72225

DUPLICATE

nC7H16+OH=C2H4+C3H6+C2H5+H2O 3.19446E+13 -0.01736 6628.72225

DUPLICATE

nC7H16+O=C2H4+C3H6+C2H5+OH 6373783476 1.43264 9804.72225

DUPLICATE

nC7H16+CH3=C2H4+C3H6+C2H5+CH4 2782.257399 2.66264 12192.72225

DUPLICATE

nC7H16+HO2=C2H4+C3H6+C2H5+H2O2 5.06288E+16 -0.98736 25478.72225

DUPLICATE

nC7H16+CH3O=C2H4+C3H6+C2H5+CH3OH 2.91338E+15 -0.98736 12038.72225

DUPLICATE

nC7H16+O2=C2H4+C3H6+C2H5+HO2 3.84058E+17 -0.98736 55798.72225

DUPLICATE

nC7H16+C2H5=C2H4+C3H6+C2H5+C2H6 9.21292E+14 -0.98736 18438.72225

DUPLICATE

nC7H16+C2H3=C2H4+C3H6+C2H5+C2H4 9.21292E+15 -0.98736 23038.72225

DUPLICATE

nC7H16+H=C2H4+C4H8-1+CH3+H2 6.91357E-06 5.67758 5512.153295

DUPLICATE

nC7H16+OH=C2H4+C4H8-1+CH3+H2O 0.388778482 3.89758 822.153295

DUPLICATE

nC7H16+O=C2H4+C4H8-1+CH3+OH 7.75715E-05 5.34758 3998.153295

DUPLICATE

nC7H16+CH3=C2H4+C4H8-1+CH3+CH4 3.38612E-11 6.57758 6386.153295

DUPLICATE

nC7H16+HO2=C2H4+C4H8-1+CH3+H2O2 616.172369 2.92758 19672.1533

DUPLICATE

nC7H16+CH3O=C2H4+C4H8-1+CH3+CH3OH 35.45701894 2.92758 6232.153295

DUPLICATE

nC7H16+O2=C2H4+C4H8-1+CH3+HO2 4674.145414 2.92758 49992.1533

DUPLICATE

nC7H16+C2H5=C2H4+C4H8-1+CH3+C2H6 11.21249389 2.92758 12632.1533

DUPLICATE

nC7H16+C2H3=C2H4+C4H8-1+CH3+C2H4 112.1249389 2.92758 17232.1533

DUPLICATE

nC7H16+H=C3H6+pC4H9+H2 3.06294E+17 -0.97526 11696.754

DUPLICATE

nC7H16+OH=C3H6+pC4H9+H2O 1.72242E+22 -2.75526 7006.754

DUPLICATE

nC7H16+O=C3H6+pC4H9+OH 3.43668E+18 -1.30526 10182.754

DUPLICATE

nC7H16+CH3=C3H6+pC4H9+CH4 1.50016E+12 -0.07526 12570.754

DUPLICATE

nC7H16+HO2=C3H6+pC4H9+H2O2 2.72985E+25 -3.72526 25856.754

DUPLICATE

nC7H16+CH3O=C3H6+pC4H9+CH3OH 1.57086E+24 -3.72526 12416.754

DUPLICATE

nC7H16+O2=C3H6+pC4H9+HO2 2.0708E+26 -3.72526 56176.754

DUPLICATE

nC7H16+C2H5=C3H6+pC4H9+C2H6 4.96751E+23 -3.72526 18816.754

DUPLICATE

nC7H16+C2H3=C3H6+pC4H9+C2H4 4.96751E+24 -3.72526 23416.754

DUPLICATE

nC7H16+H=C4H8-1+nC3H7+H2 1.83664E+18 -0.7665 12537.456

DUPLICATE

nC7H16+OH=C4H8-1+nC3H7+H2O 1.03282E+23 -2.5465 7847.456

DUPLICATE

nC7H16+O=C4H8-1+nC3H7+OH 2.06075E+19 -1.0965 11023.456

DUPLICATE

nC7H16+CH3=C4H8-1+nC3H7+CH4 8.9955E+12 0.1335 13411.456

DUPLICATE

nC7H16+HO2=C4H8-1+nC3H7+H2O2 1.63691E+26 -3.5165 26697.456

DUPLICATE

nC7H16+CH3O=C4H8-1+nC3H7+CH3OH 9.41944E+24 -3.5165 13257.456

DUPLICATE

nC7H16+O2=C4H8-1+nC3H7+HO2 1.24172E+27 -3.5165 57017.456

DUPLICATE

nC7H16+C2H5=C4H8-1+nC3H7+C2H6 2.97869E+24 -3.5165 19657.456

DUPLICATE

nC7H16+C2H3=C4H8-1+nC3H7+C2H4 2.97869E+25 -3.5165 24257.456

DUPLICATE

nC7H16+H=C6H12-1+CH3+H2 3.92501E+12 0.54123 11377.008

DUPLICATE

nC7H16+OH=C6H12-1+CH3+H2O 2.2072E+17 -1.23877 6687.008

DUPLICATE

nC7H16+O=C6H12-1+CH3+OH 4.40394E+13 0.21123 9863.008

DUPLICATE

nC7H16+CH3=C6H12-1+CH3+CH4 19223889.63 1.44123 12251.008

DUPLICATE

nC7H16+HO2=C6H12-1+CH3+H2O2 3.49817E+20 -2.20877 25537.008

DUPLICATE

nC7H16+CH3O=C6H12-1+CH3+CH3OH 2.01299E+19 -2.20877 12097.008

DUPLICATE

nC7H16+O2=C6H12-1+CH3+HO2 2.65364E+21 -2.20877 55857.008

DUPLICATE

nC7H16+C2H5=C6H12-1+CH3+C2H6 6.36563E+18 -2.20877 18497.008

DUPLICATE

nC7H16+C2H3=C6H12-1+CH3+C2H4 6.36563E+19 -2.20877 23097.008

DUPLICATE

nC7H16+H=C5H10-1+C2H5+H2 2252.129279 3.318133 7639.095

DUPLICATE

nC7H16+OH=C5H10-1+C2H5+H2O 126646536.3 1.538133 2949.095

DUPLICATE

nC7H16+O=C5H10-1+C2H5+OH 25269.30612 2.988133 6125.095

DUPLICATE

nC7H16+CH3=C5H10-1+C2H5+CH4 0.011030452 4.218133 8513.095

DUPLICATE

nC7H16+HO2=C5H10-1+C2H5+H2O2 2.00721E+11 0.568133 21799.095

DUPLICATE

nC7H16+CH3O=C5H10-1+C2H5+CH3OH 11550301388 0.568133 8359.095

DUPLICATE

nC7H16+O2=C5H10-1+C2H5+HO2 1.52263E+12 0.568133 52119.095

DUPLICATE

nC7H16+C2H5=C5H10-1+C2H5+C2H6 3652526005 0.568133 14759.095

DUPLICATE

nC7H16+C2H3=C5H10-1+C2H5+C2H4 36525260047 0.568133 19359.095

DUPLICATE

! including c5h11

nC7H16+H=C2H4+C2H4+nC3H7+H2 6.520313511 3.506966 2167.1393

DUPLICATE

nC7H16+OH=C2H4+C2H4+nC3H7+H2O 236.7382746 2.716966 -2338.8607

DUPLICATE

nC7H16+O=C2H4+C2H4+nC3H7+OH 2.980358299 3.546966 542.1393

DUPLICATE

nC7H16+CH3=C2H4+C2H4+nC3H7+CH4 0.420986799 3.236966 5270.1393

DUPLICATE

nC7H16+HO2=C2H4+C2H4+nC3H7+H2O2 28462200.79 1.106966 15386.1393

DUPLICATE

nC7H16+CH3O=C2H4+C2H4+nC3H7+CH3OH 554968.685 1.106966 4696.1393

DUPLICATE

nC7H16+O2=C2H4+C2H4+nC3H7+HO2 71493815.97 1.106966 45906.1393

DUPLICATE

nC7H16+C2H5=C2H4+C2H4+nC3H7+C2H6 253669.6315 1.106966 8096.1393

DUPLICATE

nC7H16+C2H3=C2H4+C2H4+nC3H7+C2H4 2014969.506 1.106966 14496.1393

DUPLICATE

nC7H16+H=C2H4+C3H6+C2H5+H2 26245054.52 1.504396 3586.78925

DUPLICATE

nC7H16+OH=C2H4+C3H6+C2H5+H2O 952900334.1 0.714396 -919.21075

DUPLICATE

nC7H16+O=C2H4+C3H6+C2H5+OH 11996304.45 1.544396 1961.78925

DUPLICATE

nC7H16+CH3=C2H4+C3H6+C2H5+CH4 1694523.044 1.234396 6689.78925

DUPLICATE

nC7H16+HO2=C2H4+C3H6+C2H5+H2O2 1.14564E+14 -0.895604 16805.78925

DUPLICATE

nC7H16+CH3O=C2H4+C3H6+C2H5+CH3OH 2.23382E+12 -0.895604 6115.78925

DUPLICATE

nC7H16+O2=C2H4+C3H6+C2H5+HO2 2.87771E+14 -0.895604 47325.78925

DUPLICATE

nC7H16+C2H5=C2H4+C3H6+C2H5+C2H6 1.02105E+12 -0.895604 9515.78925

DUPLICATE

nC7H16+C2H3=C2H4+C3H6+C2H5+C2H4 8.1105E+12 -0.895604 15915.78925

DUPLICATE

nC7H16+H=C2H4+C4H8-1+CH3+H2 3.19413E-07 5.419336 -2219.779705

DUPLICATE

nC7H16+OH=C2H4+C4H8-1+CH3+H2O 1.15972E-05 4.629336 -6725.779705

DUPLICATE

nC7H16+O=C2H4+C4H8-1+CH3+OH 1.46E-07 5.459336 -3844.779705

DUPLICATE

nC7H16+CH3=C2H4+C4H8-1+CH3+CH4 2.0623E-08 5.149336 883.220295

DUPLICATE

nC7H16+HO2=C2H4+C4H8-1+CH3+H2O2 1.394287688 3.019336 10999.2203

DUPLICATE

nC7H16+CH3O=C2H4+C4H8-1+CH3+CH3OH 0.027186443 3.019336 309.220295

DUPLICATE

nC7H16+O2=C2H4+C4H8-1+CH3+HO2 3.502292326 3.019336 41519.2203

DUPLICATE

nC7H16+C2H5=C2H4+C4H8-1+CH3+C2H6 0.012426602 3.019336 3709.220295

DUPLICATE

nC7H16+C2H3=C2H4+C4H8-1+CH3+C2H4 0.098708009 3.019336 10109.2203

DUPLICATE

nC7H16+H=C3H6+pC4H9+H2 6081027.419 2.361345 5064.7435

DUPLICATE

nC7H16+OH=C3H6+pC4H9+H2O 220788760.6 1.571345 558.7435

DUPLICATE

nC7H16+O=C3H6+pC4H9+OH 2779565.814 2.401345 3439.7435

DUPLICATE

nC7H16+CH3=C3H6+pC4H9+CH4 392624.107 2.091345 8167.7435

DUPLICATE

nC7H16+HO2=C3H6+pC4H9+H2O2 2.65446E+13 -0.038655 18283.7435

DUPLICATE

nC7H16+CH3O=C3H6+pC4H9+CH3OH 5.17579E+11 -0.038655 7593.7435

DUPLICATE

nC7H16+O2=C3H6+pC4H9+HO2 6.66771E+13 -0.038655 48803.7435

DUPLICATE

nC7H16+C2H5=C3H6+pC4H9+C2H6 2.36579E+11 -0.038655 10993.7435

DUPLICATE

nC7H16+C2H3=C3H6+pC4H9+C2H4 1.87922E+12 -0.038655 17393.7435

DUPLICATE

nC7H16+H=C4H8-1+nC3H7+H2 424371302.6 1.567678 4510.01331

DUPLICATE

nC7H16+OH=C4H8-1+nC3H7+H2O 15407990704 0.777678 4.01331

DUPLICATE

nC7H16+O=C4H8-1+nC3H7+OH 193975110.4 1.607678 2885.01331

DUPLICATE

nC7H16+CH3=C4H8-1+nC3H7+CH4 27399712.62 1.297678 7613.01331

DUPLICATE

nC7H16+HO2=C4H8-1+nC3H7+H2O2 1.85245E+15 -0.832322 17729.01331

DUPLICATE

nC7H16+CH3O=C4H8-1+nC3H7+CH3OH 3.61199E+13 -0.832322 7039.01331

DUPLICATE

nC7H16+O2=C4H8-1+nC3H7+HO2 4.65314E+15 -0.832322 48249.01331

DUPLICATE

nC7H16+C2H5=C4H8-1+nC3H7+C2H6 1.651E+13 -0.832322 10439.01331

DUPLICATE

nC7H16+C2H3=C4H8-1+nC3H7+C2H4 1.31143E+14 -0.832322 16839.01331

DUPLICATE

nC7H16+H=C6H12-1+CH3+H2 2885.678996 3.013404 3316.645

DUPLICATE

nC7H16+OH=C6H12-1+CH3+H2O 104772.6716 2.223404 -1189.355

DUPLICATE

nC7H16+O=C6H12-1+CH3+OH 1319.009788 3.053404 1691.645

DUPLICATE

nC7H16+CH3=C6H12-1+CH3+CH4 186.3150847 2.743404 6419.645

DUPLICATE

nC7H16+HO2=C6H12-1+CH3+H2O2 12596445684 0.613404 16535.645

DUPLICATE

nC7H16+CH3O=C6H12-1+CH3+CH3OH 245611115.9 0.613404 5845.645

DUPLICATE

nC7H16+O2=C6H12-1+CH3+HO2 31640841000 0.613404 47055.645

DUPLICATE

nC7H16+C2H5=C6H12-1+CH3+C2H6 112265940.3 0.613404 9245.645

DUPLICATE

nC7H16+C2H3=C6H12-1+CH3+C2H4 891760062 0.613404 15645.645

DUPLICATE

nC7H16+H=C5H10-1+C2H5+H2 18980733.95 1.6061 3958.8104

DUPLICATE

nC7H16+OH=C5H10-1+C2H5+H2O 689148796.1 0.8161 -547.1896

DUPLICATE

nC7H16+O=C5H10-1+C2H5+OH 8675869.319 1.6461 2333.8104

DUPLICATE

nC7H16+CH3=C5H10-1+C2H5+CH4 1225499.114 1.3361 7061.8104

DUPLICATE

nC7H16+HO2=C5H10-1+C2H5+H2O2 8.28539E+13 -0.7939 17177.8104

DUPLICATE

nC7H16+CH3O=C5H10-1+C2H5+CH3OH 1.61552E+12 -0.7939 6487.8104

DUPLICATE

nC7H16+O2=C5H10-1+C2H5+HO2 2.0812E+14 -0.7939 47697.8104

DUPLICATE

nC7H16+C2H5=C5H10-1+C2H5+C2H6 7.38436E+11 -0.7939 9887.8104

DUPLICATE

nC7H16+C2H3=C5H10-1+C2H5+C2H4 5.86561E+12 -0.7939 16287.8104

DUPLICATE

! including c5h11

nC7H16+H=C2H4+C2H4+nC3H7+H2 21333.01488 2.607859 4931.8882

DUPLICATE

nC7H16+OH=C2H4+C2H4+nC3H7+H2O 774554.9547 1.817859 425.8882

DUPLICATE

nC7H16+O=C2H4+C2H4+nC3H7+OH 9751.069152 2.647859 3306.8882

DUPLICATE

nC7H16+CH3=C2H4+C2H4+nC3H7+CH4 1377.375128 2.337859 8034.8882

DUPLICATE

nC7H16+HO2=C2H4+C2H4+nC3H7+H2O2 93121987464 0.207859 18150.8882

DUPLICATE

nC7H16+CH3O=C2H4+C2H4+nC3H7+CH3OH 1815734044 0.207859 7460.8882

DUPLICATE

nC7H16+O2=C2H4+C2H4+nC3H7+HO2 2.33912E+11 0.207859 48670.8882

DUPLICATE

nC7H16+C2H5=C2H4+C2H4+nC3H7+C2H6 829950586.9 0.207859 10860.8882

DUPLICATE

nC7H16+C2H3=C2H4+C2H4+nC3H7+C2H4 6592531846 0.207859 17260.8882

DUPLICATE

nC7H16+H=C2H4+C3H6+C2H5+H2 85867978226 0.605289 6351.53815

DUPLICATE

nC7H16+OH=C2H4+C3H6+C2H5+H2O 3.11768E+12 -0.184711 1845.53815

DUPLICATE

nC7H16+O=C2H4+C3H6+C2H5+OH 39249238713 0.645289 4726.53815

DUPLICATE

nC7H16+CH3=C2H4+C3H6+C2H5+CH4 5544102328 0.335289 9454.53815

DUPLICATE

nC7H16+HO2=C2H4+C3H6+C2H5+H2O2 3.74827E+17 -1.794711 19570.53815

DUPLICATE

nC7H16+CH3O=C2H4+C3H6+C2H5+CH3OH 7.30855E+15 -1.794711 8880.53815

DUPLICATE

nC7H16+O2=C2H4+C3H6+C2H5+HO2 9.41524E+17 -1.794711 50090.53815

DUPLICATE

nC7H16+C2H5=C2H4+C3H6+C2H5+C2H6 3.34065E+15 -1.794711 12280.53815

DUPLICATE

nC7H16+C2H3=C2H4+C3H6+C2H5+C2H4 2.65357E+16 -1.794711 18680.53815

DUPLICATE

nC7H16+H=C2H4+C4H8-1+CH3+H2 0.001045048 4.520229 544.969195

DUPLICATE

nC7H16+OH=C2H4+C4H8-1+CH3+H2O 0.037943392 3.730229 -3961.030805

DUPLICATE

nC7H16+O=C2H4+C4H8-1+CH3+OH 0.000477679 4.560229 -1080.030805

DUPLICATE

nC7H16+CH3=C2H4+C4H8-1+CH3+CH4 6.7474E-05 4.250229 3647.969195

DUPLICATE

nC7H16+HO2=C2H4+C4H8-1+CH3+H2O2 4561.799054 2.120229 13763.9692

DUPLICATE

nC7H16+CH3O=C2H4+C4H8-1+CH3+CH3OH 88.94799251 2.120229 3073.969195

DUPLICATE

nC7H16+O2=C2H4+C4H8-1+CH3+HO2 11458.72115 2.120229 44283.9692

DUPLICATE

nC7H16+C2H5=C2H4+C4H8-1+CH3+C2H6 40.65707687 2.120229 6473.969195

DUPLICATE

nC7H16+C2H3=C2H4+C4H8-1+CH3+C2H4 322.950641 2.120229 12873.9692

DUPLICATE

nC7H16+H=C3H6+pC4H9+H2 52122.57686 2.604418 1375.784

DUPLICATE

nC7H16+OH=C3H6+pC4H9+H2O 1892456.382 1.814418 -3130.216

DUPLICATE

nC7H16+O=C3H6+pC4H9+OH 23824.6143 2.644418 -249.216

DUPLICATE

nC7H16+CH3=C3H6+pC4H9+CH4 3365.316218 2.334418 4478.784

DUPLICATE

nC7H16+HO2=C3H6+pC4H9+H2O2 2.27523E+11 0.204418 14594.784

DUPLICATE

nC7H16+CH3O=C3H6+pC4H9+CH3OH 4436350782 0.204418 3904.784

DUPLICATE

nC7H16+O2=C3H6+pC4H9+HO2 5.71513E+11 0.204418 45114.784

DUPLICATE

nC7H16+C2H5=C3H6+pC4H9+C2H6 2027803547 0.204418 7304.784

DUPLICATE

nC7H16+C2H3=C3H6+pC4H9+C2H4 16107416121 0.204418 13704.784

DUPLICATE

nC7H16+H=C4H8-1+nC3H7+H2 1271510552 1.653316 6374.324

DUPLICATE

nC7H16+OH=C4H8-1+nC3H7+H2O 46165757796 0.863316 1868.324

DUPLICATE

nC7H16+O=C4H8-1+nC3H7+OH 581192456.4 1.693316 4749.324

DUPLICATE

nC7H16+CH3=C4H8-1+nC3H7+CH4 82095616.54 1.383316 9477.324

DUPLICATE

nC7H16+HO2=C4H8-1+nC3H7+H2O2 5.55034E+15 -0.746684 19593.324

DUPLICATE

nC7H16+CH3O=C4H8-1+nC3H7+CH3OH 1.08223E+14 -0.746684 8903.324

DUPLICATE

nC7H16+O2=C4H8-1+nC3H7+HO2 1.39418E+16 -0.746684 50113.324

DUPLICATE

nC7H16+C2H5=C4H8-1+nC3H7+C2H6 4.94675E+13 -0.746684 12303.324

DUPLICATE

nC7H16+C2H3=C4H8-1+nC3H7+C2H4 3.92934E+14 -0.746684 18703.324

DUPLICATE

nC7H16+H=C6H12-1+CH3+H2 20493.47387 3.000164 5215.0323

DUPLICATE

nC7H16+OH=C6H12-1+CH3+H2O 744073.0628 2.210164 709.0323

DUPLICATE

nC7H16+O=C6H12-1+CH3+OH 9367.324869 3.040164 3590.0323

DUPLICATE

nC7H16+CH3=C6H12-1+CH3+CH4 1323.169807 2.730164 8318.0323

DUPLICATE

nC7H16+HO2=C6H12-1+CH3+H2O2 89457258011 0.600164 18434.0323

DUPLICATE

nC7H16+CH3O=C6H12-1+CH3+CH3OH 1744277514 0.600164 7744.0323

DUPLICATE

nC7H16+O2=C6H12-1+CH3+HO2 2.24706E+11 0.600164 48954.0323

DUPLICATE

nC7H16+C2H5=C6H12-1+CH3+C2H6 797288651.3 0.600164 11144.0323

DUPLICATE

nC7H16+C2H3=C6H12-1+CH3+C2H4 6333088869 0.600164 17544.0323

DUPLICATE

nC7H16+H=C5H10-1+C2H5+H2 4.00671E+12 0.208343 8083.878

DUPLICATE

nC7H16+OH=C5H10-1+C2H5+H2O 1.45475E+14 -0.581657 3577.878

DUPLICATE

nC7H16+O=C5H10-1+C2H5+OH 1.83142E+12 0.248343 6458.878

DUPLICATE

nC7H16+CH3=C5H10-1+C2H5+CH4 2.58695E+11 -0.061657 11186.878

DUPLICATE

nC7H16+HO2=C5H10-1+C2H5+H2O2 1.74899E+19 -2.191657 21302.878

DUPLICATE

nC7H16+CH3O=C5H10-1+C2H5+CH3OH 3.41026E+17 -2.191657 10612.878

DUPLICATE

nC7H16+O2=C5H10-1+C2H5+HO2 4.39327E+19 -2.191657 51822.878

DUPLICATE

nC7H16+C2H5=C5H10-1+C2H5+C2H6 1.55879E+17 -2.191657 14012.878

DUPLICATE

nC7H16+C2H3=C5H10-1+C2H5+C2H4 1.23819E+18 -2.191657 20412.878

DUPLICATE

! c5h11

nC7H16+H=C2H4+C2H4+nC3H7+H2 21333.01488 2.607859 4931.8882

DUPLICATE

nC7H16+OH=C2H4+C2H4+nC3H7+H2O 774554.9547 1.817859 425.8882

DUPLICATE

nC7H16+O=C2H4+C2H4+nC3H7+OH 9751.069152 2.647859 3306.8882

DUPLICATE

nC7H16+CH3=C2H4+C2H4+nC3H7+CH4 1377.375128 2.337859 8034.8882

DUPLICATE

nC7H16+HO2=C2H4+C2H4+nC3H7+H2O2 93121987464 0.207859 18150.8882

DUPLICATE

nC7H16+CH3O=C2H4+C2H4+nC3H7+CH3OH 1815734044 0.207859 7460.8882

DUPLICATE

nC7H16+O2=C2H4+C2H4+nC3H7+HO2 2.33912E+11 0.207859 48670.8882

DUPLICATE

nC7H16+C2H5=C2H4+C2H4+nC3H7+C2H6 829950586.9 0.207859 10860.8882

DUPLICATE

nC7H16+C2H3=C2H4+C2H4+nC3H7+C2H4 6592531846 0.207859 17260.8882

DUPLICATE

nC7H16+H=C2H4+C3H6+C2H5+H2 85867978226 0.605289 6351.53815

DUPLICATE

nC7H16+OH=C2H4+C3H6+C2H5+H2O 3.11768E+12 -0.184711 1845.53815

DUPLICATE

nC7H16+O=C2H4+C3H6+C2H5+OH 39249238713 0.645289 4726.53815

DUPLICATE

nC7H16+CH3=C2H4+C3H6+C2H5+CH4 5544102328 0.335289 9454.53815

DUPLICATE

nC7H16+HO2=C2H4+C3H6+C2H5+H2O2 3.74827E+17 -1.794711 19570.53815

DUPLICATE

nC7H16+CH3O=C2H4+C3H6+C2H5+CH3OH 7.30855E+15 -1.794711 8880.53815

DUPLICATE

nC7H16+O2=C2H4+C3H6+C2H5+HO2 9.41524E+17 -1.794711 50090.53815

DUPLICATE

nC7H16+C2H5=C2H4+C3H6+C2H5+C2H6 3.34065E+15 -1.794711 12280.53815

DUPLICATE

nC7H16+C2H3=C2H4+C3H6+C2H5+C2H4 2.65357E+16 -1.794711 18680.53815

DUPLICATE

nC7H16+H=C2H4+C4H8-1+CH3+H2 0.001045048 4.520229 544.969195

DUPLICATE

nC7H16+OH=C2H4+C4H8-1+CH3+H2O 0.037943392 3.730229 -3961.030805

DUPLICATE

nC7H16+O=C2H4+C4H8-1+CH3+OH 0.000477679 4.560229 -1080.030805

DUPLICATE

nC7H16+CH3=C2H4+C4H8-1+CH3+CH4 6.7474E-05 4.250229 3647.969195

DUPLICATE

nC7H16+HO2=C2H4+C4H8-1+CH3+H2O2 4561.799054 2.120229 13763.9692

DUPLICATE

nC7H16+CH3O=C2H4+C4H8-1+CH3+CH3OH 88.94799251 2.120229 3073.969195

DUPLICATE

nC7H16+O2=C2H4+C4H8-1+CH3+HO2 11458.72115 2.120229 44283.9692

DUPLICATE

nC7H16+C2H5=C2H4+C4H8-1+CH3+C2H6 40.65707687 2.120229 6473.969195

DUPLICATE

nC7H16+C2H3=C2H4+C4H8-1+CH3+C2H4 322.950641 2.120229 12873.9692

DUPLICATE

!

!nC7H16+H=C2H4+C5H11-1+H2 1.75975E-07 5.7816 486.953

! DUPLICATE

!nC7H16+OH=C2H4+C5H11-1+H2O 6.38926E-06 4.9916 -4019.047

! DUPLICATE

!nC7H16+O=C2H4+C5H11-1+OH 8.0436E-08 5.8216 -1138.047

! DUPLICATE

!nC7H16+CH3=C2H4+C5H11-1+CH4 1.13619E-08 5.5116 3589.953

! DUPLICATE

!nC7H16+HO2=C2H4+C5H11-1+H2O2 0.76815825 3.3816 13705.953

! DUPLICATE

!nC7H16+CH3O=C2H4+C5H11-1+CH3OH 0.014977892 3.3816 3015.953

! DUPLICATE

!nC7H16+O2=C2H4+C5H11-1+HO2 1.929526286 3.3816 44225.953

! DUPLICATE

!nC7H16+C2H5=C2H4+C5H11-1+C2H6 0.006846218 3.3816 6415.953

! DUPLICATE

!nC7H16+C2H3=C2H4+C5H11-1+C2H4 0.054381439 3.3816 12815.953

! DUPLICATE

nC7H16+H=C3H6+pC4H9+H2 48266974778 0.46756 6714.58

DUPLICATE

nC7H16+OH=C3H6+pC4H9+H2O 1.75247E+12 -0.32244 2208.58

DUPLICATE

nC7H16+O=C3H6+pC4H9+OH 22062264120 0.50756 5089.58

DUPLICATE

nC7H16+CH3=C3H6+pC4H9+CH4 3116377639 0.19756 9817.58

DUPLICATE

nC7H16+HO2=C3H6+pC4H9+H2O2 2.10693E+17 -1.93244 19933.58

DUPLICATE

nC7H16+CH3O=C3H6+pC4H9+CH3OH 4.10819E+15 -1.93244 9243.58

DUPLICATE

nC7H16+O2=C3H6+pC4H9+HO2 5.29237E+17 -1.93244 50453.58

DUPLICATE

nC7H16+C2H5=C3H6+pC4H9+C2H6 1.8778E+15 -1.93244 12643.58

DUPLICATE

nC7H16+C2H3=C3H6+pC4H9+C2H4 1.49159E+16 -1.93244 19043.58

DUPLICATE

nC7H16+H=C4H8-1+nC3H7+H2 19089740474 0.7238 7337.681

DUPLICATE

nC7H16+OH=C4H8-1+nC3H7+H2O 6.93107E+11 -0.0662 2831.681

DUPLICATE

nC7H16+O=C4H8-1+nC3H7+OH 8725694913 0.7638 5712.681

DUPLICATE

nC7H16+CH3=C4H8-1+nC3H7+CH4 1232537167 0.4538 10440.681

DUPLICATE

nC7H16+HO2=C4H8-1+nC3H7+H2O2 8.33297E+16 -1.6762 20556.681

DUPLICATE

nC7H16+CH3O=C4H8-1+nC3H7+CH3OH 1.6248E+15 -1.6762 9866.681

DUPLICATE

nC7H16+O2=C4H8-1+nC3H7+HO2 2.09315E+17 -1.6762 51076.681

DUPLICATE

nC7H16+C2H5=C4H8-1+nC3H7+C2H6 7.42677E+14 -1.6762 13266.681

DUPLICATE

nC7H16+C2H3=C4H8-1+nC3H7+C2H4 5.89929E+15 -1.6762 19666.681

DUPLICATE

nC7H16+H=C6H12-1+CH3+H2 188563.6634 2.121224 5837.154

DUPLICATE

nC7H16+OH=C6H12-1+CH3+H2O 6846332.81 1.331224 1331.154

DUPLICATE

nC7H16+O=C6H12-1+CH3+OH 86190.22352 2.161224 4212.154

DUPLICATE

nC7H16+CH3=C6H12-1+CH3+CH4 12174.69267 1.851224 8940.154

DUPLICATE

nC7H16+HO2=C6H12-1+CH3+H2O2 8.2311E+11 -0.278776 19056.154

DUPLICATE

nC7H16+CH3O=C6H12-1+CH3+CH3OH 16049370653 -0.278776 8366.154

DUPLICATE

nC7H16+O2=C6H12-1+CH3+HO2 2.06756E+12 -0.278776 49576.154

DUPLICATE

nC7H16+C2H5=C6H12-1+CH3+C2H6 7335977776 -0.278776 11766.154

DUPLICATE

nC7H16+C2H3=C6H12-1+CH3+C2H4 58271742768 -0.278776 18166.154

DUPLICATE

nC7H16+H=C5H10-1+C2H5+H2 4166763.303 2.33486 4609.057

DUPLICATE

nC7H16+OH=C5H10-1+C2H5+H2O 151286031.5 1.54486 103.057

DUPLICATE

nC7H16+O=C5H10-1+C2H5+OH 1904578.295 2.37486 2984.057

DUPLICATE

nC7H16+CH3=C5H10-1+C2H5+CH4 269028.8348 2.06486 7712.057

DUPLICATE

nC7H16+HO2=C5H10-1+C2H5+H2O2 1.81886E+13 -0.06514 17828.057

DUPLICATE

nC7H16+CH3O=C5H10-1+C2H5+CH3OH 3.54649E+11 -0.06514 7138.057

DUPLICATE

nC7H16+O2=C5H10-1+C2H5+HO2 4.56877E+13 -0.06514 48348.057

DUPLICATE

nC7H16+C2H5=C5H10-1+C2H5+C2H6 1.62106E+11 -0.06514 10538.057

DUPLICATE

nC7H16+C2H3=C5H10-1+C2H5+C2H4 1.28765E+12 -0.06514 16938.057

DUPLICATE

C4H2+H=C4H+H2 5.000E+13 0.0 20000. !83.682 ! (4) 99BAK/DEL

C6H6+C2H=C6H5+C2H2 2.000E+13 0.0 0.0 ! (5)99BAK/DEL?

! CH3CO(+M)=CH3+CO(+M) 3.00E+12 0.0 16722.0 ! Warnatz 1984 nbutane

! low / 1.20E+15 0.0 12518.0 / ! Warnatz 1984 nbutane

! \*\*\*\*\*\*\*\* Nitrate Mechanism \*\*\*\*\*\*\*\*\* Ref

CH3NO2(+M)=CH3+NO2(+M) 1.78E16 0.00 58878 ! 01

LOW /1.26E17 0.00 42254 /

!LOW /1.26E14 0.00 42254 /

!CH3NO2+M=CH3+NO2+M 1.26E14 0.00 21137 ! 01

!CH3NO2(+M)=CH3+NO2(+M) 1.78E16 0.00 29439 ! 01

!CH3+NO2(+M)=CH3NO2(+M) 6.32E11 -0.60 0 ! 03

!LOW / 2.51E29 -6.00 0/

!CH3+NO2+M=CH3NO2+M 2.51E29 -6.00 0 ! 03

!CH3+NO2=CH3ONO 7.00E07 0.00 0 ! 04

CH3ONO=CH3O+NO 6.31E18 0.00 41466. !20733 ! 05

CH3ONO+M=CH3O+NO+M 2.29E16 0.00 30596. !15298 ! 06

!CH3O+NO=CH3ONO 1.21E10 0.00 0 ! 07

CH3ONO(+M)=CH2O+HNO(+M) 3.98E13 0.00 38748. !19374 ! 08

LOW /4.63E012 0.00 0/

!CH3ONO+M=CH2O+HNO+M 4.63E09 0.00 0 ! 09

CH3NO2+CH3=CH4+CH2NO2 2.40E11 0.00 9058. !4529 ! 02

CH3+NO2=CH3O+NO 1.30E13 0.00 0 ! 01

!NO2+NO2=N2O4 2.63E11 -1.10 0 ! 11

!NO2+NO2+M=N2O4+M 1.28E18 -3.80 0 ! 11

!N2O4=2NO2 4.05E18 -1.10 12920. ! 6460 ! 11

NO2+NO2(+M)=N2O4(+M) 2.63E14 -1.10 0

LOW /1.28E24 -3.80 0/

NO2+NO2=\>NO+NO3 9.64E09 0.73 21060. !10530 ! 12

NO3+NO=\>2NO2 8.00E012 0.00 0 ! 13

CH3+NO+M=CH3NO+M 8.20E31 -5.24 1902. ! 02

NO2+NO=N2O3 1.60E09 1.40 0 ! 14

CH3O+NO2(+M)=CH3ONO2(+M) 1.21E13 0.00 0 ! 15

LOW /3.27E19 0.00 0/

!CH3O+NO2+M=CH3ONO2+M 3.27E13 0.00 0 ! 25

CH3ONO2=CH3O+NO2 1.00E13 0.00 37604. !16802 ! 16

CH3O+NO2=CH2O+HNO2 4.00E011 0.00 0 ! 02

CH3OH+NO2=CH2OH+HNO2 2.00E12 0.00 22744. !11372 ! 17

2HNO2=H2O+NO+NO2 5.71E05 0.00 0 ! 18

!\>CH4+NO2=CH3+HNO2 1.20E10 0.00 30194. !15097 ! 19

!\>NO2+HNO2=NO+HNO3 6.03E-02 ! 20

CH2O+NO2=HCO+HNO2 2.95E11 0.00 12940. ! 6470 ! 21

NO2+NO2=NO+NO+O2 1.63E12 0.00 26294. ! 13147 ! 12

CH3CHO+NO2=HNO2+CH3CO 3.12E11 0.00 27264. ! 13632 ! 22

!\>CH3OH+NO2=HNO2+CH2OH 2.00E11 0.00 22744. ! 11372 ! 17

HCO+NO=CO+HNO 2.00E11 0.50 2014. ! 1007 ! 10

HCO+HNO=NO+CH2O 6.03E11 0.00 2000. ! 1000 ! 12

CH3O+HNO=CH3OH+NO 3.16E13 0.00 0 ! 23

CH3+HNO=CH4+NO 2.00E12 0.00 0 ! 24

CH3NO2+H=CH3+HNO2 3.18E12 0.00 15844 ! 7922 ! 26

CH3+HNO2=CH4+NO2 2.14E11 0.00 20104. ! 10052 ! 26

!=\>NO2+H=NO+OH 2.90E11 0.00 407.6 ! 02

CH3NO2+H=CH2NO2+H2 2.50E09 1.27 2658. ! 1329 ! 02

!CH3NO2+OH=CH2NO2+H2O 1.70E04 2.48 -2436. ! -1218 ! 02

CH2NO2=CH2O+NO 1.00E13 0.00 36240. ! 18120 ! 02

CH3NO=HCN+H2O 7.90E09 0.00 39560. ! 19780 ! 02

!\>CH3NO+M=CH3+NO+M 7.50E37 -6.85 48720. ! 24360 ! 02

!HNO+M=H+NO+M 2.90E13 0.00 24560 ! 02

HNO2+M=NO+OH+M 1.80E30 -3.86 52640. ! 26320 ! 02

HCO+NO2=HNO2+CO 1.00E14 0.00 0 ! 02

CO+NO2=NO+CO2 1.90E12 0.00 29500. ! 14750 ! 02

C2H5+NO2=CH3+CH2O+NO 1.30E13 0.00 0 ! 02

!\>N2O3=NO+NO2 4.58E16 0.00 4912. ! 2456 ! 14

! \*\*\*\*\*\*\* Reactions from Grimech-3 \*\*\*\*\*\*\*\*\*\*\*\*

N+NO\<=\>N2+O 2.700E+13 .000 355.00

N+O2\<=\>NO+O 9.000E+09 1.000 6500.00

N+OH\<=\>NO+H 3.360E+13 .000 385.00

N2O+O\<=\>N2+O2 1.400E+12 .000 10810.00

N2O+O\<=\>2NO 2.900E+13 .000 23150.00

N2O+H\<=\>N2+OH 3.870E+14 .000 18880.00

N2O+OH\<=\>N2+HO2 2.000E+12 .000 21060.00

N2O(+M)\<=\>N2+O(+M) 7.910E+10 .000 56020.00

LOW / 6.370E+14 .000 56640.00/

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/

HO2+NO\<=\>NO2+OH 2.110E+12 .000 -480.00

NO+O+M\<=\>NO2+M 1.060E+20 -1.410 .00

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

NO2+O\<=\>NO+O2 3.900E+12 .000 -240.00

NO2+H\<=\>NO+OH 1.320E+14 .000 360.00

NH+O\<=\>NO+H 4.000E+13 .000 .00

NH+H\<=\>N+H2 3.200E+13 .000 330.00

NH+OH\<=\>HNO+H 2.000E+13 .000 .00

NH+OH\<=\>N+H2O 2.000E+09 1.200 .00

NH+O2\<=\>HNO+O 4.610E+05 2.000 6500.00

NH+O2\<=\>NO+OH 1.280E+06 1.500 100.00

NH+N\<=\>N2+H 1.500E+13 .000 .00

NH+H2O\<=\>HNO+H2 2.000E+13 .000 13850.00

NH+NO\<=\>N2+OH 2.160E+13 -.230 .00

NH+NO\<=\>N2O+H 3.650E+14 -.450 .00

NH2+O\<=\>OH+NH 3.000E+12 .000 .00

NH2+O\<=\>H+HNO 3.900E+13 .000 .00

NH2+H\<=\>NH+H2 4.000E+13 .000 3650.00

NH2+OH\<=\>NH+H2O 9.000E+07 1.500 -460.00

NNH\<=\>N2+H 3.300E+08 .000 .00

NNH+M\<=\>N2+H+M 1.300E+14 -.110 4980.00

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

NNH+O2\<=\>HO2+N2 5.000E+12 .000 .00

NNH+O\<=\>OH+N2 2.500E+13 .000 .00

NNH+O\<=\>NH+NO 7.000E+13 .000 .00

NNH+H\<=\>H2+N2 5.000E+13 .000 .00

NNH+OH\<=\>H2O+N2 2.000E+13 .000 .00

NNH+CH3\<=\>CH4+N2 2.500E+13 .000 .00

H+NO+M\<=\>HNO+M 4.480E+19 -1.320 740.00

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

HNO+O\<=\>NO+OH 2.500E+13 .000 .00

HNO+H\<=\>H2+NO 9.000E+11 .720 660.00

HNO+OH\<=\>NO+H2O 1.300E+07 1.900 -950.00

HNO+O2\<=\>HO2+NO 1.000E+13 .000 13000.00

CN+O\<=\>CO+N 7.700E+13 .000 .00

CN+OH\<=\>NCO+H 4.000E+13 .000 .00

CN+H2O\<=\>HCN+OH 8.000E+12 .000 7460.00

CN+O2\<=\>NCO+O 6.140E+12 .000 -440.00

CN+H2\<=\>HCN+H 2.950E+05 2.450 2240.00

NCO+O\<=\>NO+CO 2.350E+13 .000 .00

NCO+H\<=\>NH+CO 5.400E+13 .000 .00

NCO+OH\<=\>NO+H+CO 0.250E+13 .000 .00

NCO+N\<=\>N2+CO 2.000E+13 .000 .00

NCO+O2\<=\>NO+CO2 2.000E+12 .000 20000.00

NCO+M\<=\>N+CO+M 3.100E+14 .000 54050.00

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

NCO+NO\<=\>N2O+CO 1.900E+17 -1.520 740.00

NCO+NO\<=\>N2+CO2 3.800E+18 -2.000 800.00

HCN+M\<=\>H+CN+M 1.040E+29 -3.300 126600.00

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

HCN+O\<=\>NCO+H 2.030E+04 2.640 4980.00

HCN+O\<=\>NH+CO 5.070E+03 2.640 4980.00

HCN+O\<=\>CN+OH 3.910E+09 1.580 26600.00

HCN+OH\<=\>HOCN+H 1.100E+06 2.030 13370.00

HCN+OH\<=\>HNCO+H 4.400E+03 2.260 6400.00

HCN+OH\<=\>NH2+CO 1.600E+02 2.560 9000.00

H+HCN(+M)\<=\>H2CN(+M) 3.300E+13 .000 .00

LOW / 1.400E+26 -3.400 1900.00/

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

H2CN+N\<=\>N2+CH2 6.000E+13 .000 400.00

C+N2\<=\>CN+N 6.300E+13 .000 46020.00

CH+N2\<=\>HCN+N 3.120E+09 0.880 20130.00

CH+N2(+M)\<=\>HCNN(+M) 3.100E+12 .150 .00

LOW / 1.300E+25 -3.160 740.00/

TROE/ .6670 235.00 2117.00 4536.00 /

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/

CH2+N2\<=\>HCN+NH 1.000E+13 .000 74000.00

CH2\*+N2\<=\>NH+HCN 1.000E+11 .000 65000.00

C+NO\<=\>CN+O 1.900E+13 .000 .00

C+NO\<=\>CO+N 2.900E+13 .000 .00

CH+NO\<=\>HCN+O 4.100E+13 .000 .00

CH+NO\<=\>H+NCO 1.620E+13 .000 .00

CH+NO\<=\>N+HCO 2.460E+13 .000 .00

CH2+NO\<=\>H+HNCO 3.100E+17 -1.380 1270.00

CH2+NO\<=\>OH+HCN 2.900E+14 -.690 760.00

CH2+NO\<=\>H+HCNO 3.800E+13 -.360 580.00

CH2\*+NO\<=\>H+HNCO 3.100E+17 -1.380 1270.00

CH2\*+NO\<=\>OH+HCN 2.900E+14 -.690 760.00

CH2\*+NO\<=\>H+HCNO 3.800E+13 -.360 580.00

CH3+NO\<=\>HCN+H2O 9.600E+13 .000 28800.00

CH3+NO\<=\>H2CN+OH 1.000E+12 .000 21750.00

HCNN+O\<=\>CO+H+N2 2.200E+13 .000 .00

HCNN+O\<=\>HCN+NO 2.000E+12 .000 .00

HCNN+O2\<=\>O+HCO+N2 1.200E+13 .000 .00

HCNN+OH\<=\>H+HCO+N2 1.200E+13 .000 .00

HCNN+H\<=\>CH2+N2 1.000E+14 .000 .00

HNCO+O\<=\>NH+CO2 9.800E+07 1.410 8500.00

HNCO+O\<=\>HNO+CO 1.500E+08 1.570 44000.00

HNCO+O\<=\>NCO+OH 2.200E+06 2.110 11400.00

HNCO+H\<=\>NH2+CO 2.250E+07 1.700 3800.00

HNCO+H\<=\>H2+NCO 1.050E+05 2.500 13300.00

HNCO+OH\<=\>NCO+H2O 3.300E+07 1.500 3600.00

HNCO+OH\<=\>NH2+CO2 3.300E+06 1.500 3600.00

HNCO+M\<=\>NH+CO+M 1.180E+16 .000 84720.00

H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/

HCNO+H\<=\>H+HNCO 2.100E+15 -.690 2850.00

HCNO+H\<=\>OH+HCN 2.700E+11 .180 2120.00

HCNO+H\<=\>NH2+CO 1.700E+14 -.750 2890.00

HOCN+H\<=\>H+HNCO 2.000E+07 2.000 2000.00

HCCO+NO\<=\>HCNO+CO 0.900E+13 .000 .00

CH3+N\<=\>H2CN+H 6.100E+14 -.310 290.00

CH3+N\<=\>HCN+H2 3.700E+12 .150 -90.00

NH3+H\<=\>NH2+H2 5.400E+05 2.400 9915.00

NH3+OH\<=\>NH2+H2O 5.000E+07 1.600 955.00

NH3+O\<=\>NH2+OH 9.400E+06 1.940 6460.00

NH+CO2\<=\>HNO+CO 1.000E+13 .000 14350.00

CN+NO2\<=\>NCO+NO 6.160E+15 -0.752 345.00

NCO+NO2\<=\>N2O+CO2 3.250E+12 .000 -705.00

N+CO2\<=\>NO+CO 3.000E+12 .000 11300.00

! \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*

CH3NO2+OH=H2O+CH2NO2 1.49e13 0. 5743.

CH3NO2+O=CH2NO2+OH 1.5e13 0. 5354.

CH3NO2+O=CH3NO+O2 1.5e13 0. 5354.

END