sl_num
int64
1
315
Poymer name
stringlengths
6
94
SMILES (Atoms Ce and Th are placeholders for head and tail information, respectively)
stringlengths
10
130
Experiment Tg (K)
int64
130
685
Calculated Tg (K)
float64
138
951
Calculated Tg std. dev. (K)
float64
1.76
74.7
Experiment density at 300K (g/cc)
float64
0.84
1.95
Calculated density at 300K (g/cc)
float64
0.82
2.05
Calulated density at 300K std. dev. (g/cc)
float64
0
0.01
Calculated glass CTE (10-6/K)
float64
104
484
Calculated glass CTE std. dev. (10-6/K)
float64
2.66
19.5
Calculated rubber CTE (10-6/K)
float64
268
1.68k
Calculated rubber CTE std. dev. (10-6/K)
float64
12.9
290
101
Poly(4-cyclohexyl- 1 -butene)
[Ce]CC(CCC1CCCCC1)[Th]
313
301.1422
8.47868
1.04
1.015512
0.001938
392.104032
6.124392
975.914615
104.440099
102
Poly(hexamethylene sebacamide)
[Ce]NCCCCCCNC(=O)CCCCCCCCC(=O)[Th]
313
318.7764
16.083808
null
0.901046
0.002091
409.948947
14.895798
972.935282
75.718457
103
Poly[(pentafluoroethyl)ethylene]
[Ce]CC(C(F)(F)C(F)(F)F)[Th]
314
367.208135
10.143621
null
1.617776
0.006067
402.082962
11.258687
1,032.087179
33.089328
104
Poly(11-aminoundecanoic acid)
[Ce]NCCCCCCCCCCC(=O)[Th]
315
304.744805
12.347063
1.01
0.970208
0.001746
451.364041
4.390573
1,135.630141
143.271889
105
Poly(t-butyl acrylate)
[Ce]CC(C(=O)OC(C)(C)C)[Th]
315
378.438698
14.496185
1
0.995074
0.002995
368.595629
10.093717
887.900889
61.914175
106
Poly(3-phenoxypropylene oxide)
[Ce]OC(COC1=CC=CC=C1)C[Th]
315
329.563978
5.285329
null
1.151438
0.001629
372.178315
5.928987
973.009382
81.382158
107
Poly(2,3,3,3-tetrafluoropropylene)
[Ce]CC(F)(C(F)(F)F)[Th]
315
410.128737
8.05073
null
1.68747
0.007255
279.637309
8.370835
1,092.137533
66.113858
108
Poly(10-aminodecanoic acid)
[Ce]C(=O)CCCCCCCCCN[Th]
316
302.017172
15.538694
null
0.980401
0.00192
428.651596
6.79345
1,096.981632
136.855727
109
Poly(3,3-dimethylbutyl methacrylate)
[Ce]CC(C)(C(=O)OCCC(C)(C)C)[Th]
318
359.835343
5.597642
null
1.24254
0.002011
280.679572
5.190415
822.418753
65.697993
110
Poly[oxy(m-phenylene)]
[Ce]C1=CC(=CC=C1)O[Th]
318
390.992461
21.864824
1.001
0.968881
0.003937
357.906704
14.091132
962.909328
63.888121
111
Poly(decamethylene sebacamide)
[Ce]NCCCCCCCCCCNC(=O)CCCCCCCCC(=O)[Th]
319
302.012277
15.615466
null
0.983107
0.001238
437.370824
9.042431
1,086.857982
127.068069
112
Poly(N-butyl acrylamide)
[Ce]CC(C(=O)NCCCC)[Th]
319
297.254699
38.830107
null
1.011008
0.003126
443.720311
10.775673
1,053.100698
90.256413
113
Poly(vinyl trifluoroacetate)
[Ce]CC(OC(=O)C(F)(F)F)[Th]
319
407.015551
9.980196
null
1.546789
0.002979
345.741121
11.512704
1,041.475252
71.355945
114
Poly(p-n-butoxy styrene)
[Ce]CC(C1=CC=C(C=C1)OCCCC)[Th]
320
267.488623
10.383393
null
1.001312
0.003837
469.784059
7.269295
1,163.018947
104.845816
115
Poly(isobutyl methacrylate)
[Ce]CC(C)(C(=O)OCC(C)C)[Th]
321
375.179871
27.851584
1.045
1.003563
0.004445
357.181763
14.325263
943.12892
63.40661
116
Poly(3-methyl-1-butene)
[Ce]CC(C(C)C)[Th]
323
376.638828
9.513124
null
0.820401
0.002349
386.883222
11.06141
1,024.044199
67.141701
117
Poly(9-aminononanoic acid)
[Ce]C(=O)CCCCCCCCN[Th]
324
309.675055
13.602713
null
0.997215
0.003219
418.348416
7.64105
1,041.465684
116.896376
118
Poly(vinyl butyral)
CCCC1OC([Ce])CC(C[Th])O1
324
316.402667
12.903258
1.04
1.014848
0.001379
393.252764
8.556758
989.584586
109.142456
119
Poly(8-aminocaprylic acid)
[Ce]NCCCCCCCC(=O)[Th]
324
336.198788
9.762434
1.083
1.052772
0.002201
406.119714
8.709747
1,271.147579
165.764812
120
Poly(ethyl methacrylate)
[Ce]CC(C)(C(=O)OCC)[Th]
324
420.320825
9.564542
1.34
1.287589
0.002327
213.486089
4.229106
714.654727
57.580661
121
Poly(ethylene isophthalate)
C(=O)(O[Ce])C1=CC=CC(=C1)C(=O)OCC[Th]
324
422.191376
14.932505
1.119
1.071475
0.00367
306.463048
10.188545
881.426445
57.720624
122
Poly[(4-dimethylaminophenyl)phenylsilylenetrimethylene)]
[Ce][Si](C1=CC=CC=C1)(C1=CC=C(N(C)C)C=C1)CCC[Th]
325
385.100726
6.816601
null
1.048138
0.001468
344.938281
8.534043
1,031.337627
89.16675
123
Poly(isopropyl methacrylate)
[Ce]CC(C)(C(=O)OC(C)C)[Th]
327
455.410666
18.84355
1.033
1.012558
0.004506
293.010211
10.731233
852.787239
55.595489
124
Poly(methyl-p-xylylene)
[Ce]CC1=CC=C(C(C)=C1)C[Th]
328
407.642681
9.474036
null
1.017567
0.002438
267.843904
7.477548
976.171269
100.331337
125
Poly(vinyl isobutyral)
[Ce]CC(C(=O)C(C)C)[Th]
329
355.615316
22.226533
null
0.980977
0.002432
403.047957
8.980966
883.551152
53.447262
126
Poly(p-isopentoxy styrene)
[Ce]CC(C1=CC=C(C=C1)OCCC(C)C)[Th]
330
311.012012
17.629702
1.24
1.201104
0.003658
404.659761
7.245662
950.919053
71.575441
127
Poly(sec-butyl methacrylate)
[Ce]CC(C)(C(=O)OC(C)CC)[Th]
330
324.09989
12.726396
null
1.038998
0.002383
365.817063
10.456466
925.133303
96.337715
128
Poly(7-aminoheptanoic acid)
[Ce]C(=O)CCCCCCN[Th]
330
428.678758
31.988733
1.052
0.998862
0.004747
340.440591
9.678167
876.757141
47.508106
129
Poly(hexamethylene adipamide)
[Ce]C(=O)CCCCC(=O)NCCCCCCN[Th]
330
322.930383
5.540175
1.07
1.069469
0.002166
336.942101
6.795127
850.789261
79.597138
130
Poly(n-butyl a-chloroacrylate)
[Ce]C(Cl)(C(=O)OCCCC)C[Th]
330
299.312022
16.84802
null
0.986494
0.003469
451.15716
11.613865
1,136.545464
96.442884
131
Poly(oxydiphenylsilylene-1,3-phenylene)
[Ce]O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC(=CC=C1)[Th]
331
413.153892
16.436008
null
1.650037
0.005359
399.009345
19.519032
1,021.068212
24.155066
132
Poly[(heptafluoropropyl)ethylene]
[Ce]CC(C(F)(F)C(F)(F)C(F)(F)F)[Th]
331
427.933967
8.787143
null
1.144817
0.002421
246.260112
4.035481
828.46231
54.799353
133
Poly(3-cyclopentyl- 1 -propene)
[Ce]CC(CC1CCCC1)[Th]
333
369.247505
14.798746
null
1.054963
0.00391
322.281731
8.022443
908.943425
85.092816
134
Poly(3-phenyl- 1-propene)
[Ce]CC(CC1=CC=CC=C1)[Th]
333
350.881898
14.464831
null
0.910638
0.003022
421.934687
8.749274
958.29249
65.989327
135
Poly(p-xylylene)
[Ce]CC1=CC=C(C=C1)C[Th]
333
386.731279
6.386189
1.046
1.020299
0.001906
293.146416
4.552616
800.634635
45.754251
136
Poly(e-caprolactam)
[Ce]NCCCCCC(=O)[Th]
335
332.709378
8.377635
1.084
1.069731
0.001897
342.405387
5.097095
852.903099
81.368387
137
Poly(ethylene- 1 ,4-naphthalenedicarboxylate)
[Ce]OC(=O)C1=CC=C(C2=CC=CC=C12)C(=O)OCC[Th]
337
441.961801
5.185663
1.33
1.291871
0.001518
190.061171
5.075025
653.366036
49.386724
138
Poly(p-n-propoxy styrene)
[Ce]CC(C1=CC=C(C=C1)OCCC)[Th]
343
329.471623
34.597073
null
1.01226
0.003318
426.621611
12.069656
1,122.783749
84.82532
139
Poly(n-propyl a-chloroacrylate)
[Ce]C(Cl)(C(=O)OCCC)C[Th]
344
393.422203
27.004175
1.3
1.244297
0.004776
344.480925
13.848375
886.447346
60.375748
140
Poly(ethylene-1,5-naphthalenedicarboxylate)
[Ce]OC(=O)C1=CC=CC2=C(C=CC=C12)C(=O)OCC[Th]
344
433.515438
12.022477
null
1.301554
0.001809
198.667616
4.053157
643.585434
47.463477
141
Poly(vinyl propional)
[Ce]CC(C(C)C(=O))[Th]
345
426.695559
17.998515
null
1.008636
0.002804
271.682868
7.190388
695.042096
43.294289
142
Poly(ethylene terephthalate)
[Ce]CCOC(=O)C1=CC=C(C=C1)C(=O)O[Th]
345
434.032378
7.402032
1.385
1.278861
0.002408
210.012211
5.796779
690.896253
59.244009
143
Poly(sec-butyl a-chloroacrylate)
[Ce]C(Cl)(C(=O)OC(C)CC)C[Th]
347
380.000128
14.783709
1.24
1.18406
0.004431
328.58934
9.973545
824.8927
46.224024
144
Poly(3-cyclohexyl- 1-propene)
[Ce]CC(CC1CCCCC1)[Th]
348
421.944681
10.220274
1.385
1.373166
0.004206
218.990163
4.870662
798.510098
78.004437
145
Poly(vinyl cyclopentane)
[Ce]CC(C1CCCC1)[Th]
348
359.47235
12.104974
null
0.899126
0.003731
348.622581
10.698102
888.113858
55.345868
146
Poly(vinyl chloride)
[Ce]CC(Cl)[Th]
348
423.206705
17.793163
null
0.913014
0.003689
356.40168
10.308123
868.565948
56.590701
147
Poly(2-hydroxypropyl methacrylate)
[Ce]CC(C)(C(=O)OCC(O)C)[Th]
349
402.660319
12.716284
null
1.155012
0.003992
238.460586
10.096991
813.382983
56.249
148
Poly(p-methoxymethyl styrene)
[Ce]CC(C1=CC=C(C=C1)COC)[Th]
350
375.69795
23.91884
null
1.049872
0.001845
417.412642
5.701099
1,060.181869
87.045754
149
Poly(chloro-p-xylylene)
[Ce]CC1=CC=C(C(Cl)=C1)C[Th]
353
408.691834
8.2136
null
1.224619
0.002689
242.323373
4.145189
804.361386
67.293684
150
Poly(bromo-p-xylylene)
[Ce]CC1=CC=C(C(Br)=C1)C[Th]
353
429.946159
11.175809
null
1.584533
0.003376
215.950985
4.856794
725.058854
55.500394
151
Poly(vinyl acetal)
[Ce]CC(OC(=O)C)[Th]
355
409.235986
10.210316
null
1.149064
0.003726
323.560796
11.074267
950.046533
85.582129
152
Poly(ethylene oxybenzoate)
[Ce]OC1=CC=C(C=C1)C(=O)OCC[Th]
355
391.142052
6.219244
null
1.246191
0.002278
242.331781
5.731823
798.364199
72.888329
153
Poly(vinyl alcohol)
[Ce]CC(O)[Th]
358
412.724457
10.76299
1.19
1.219419
0.003829
179.333752
10.862055
755.617779
79.353193
154
Poly[oxy(p-phenylene)]
[Ce]C1=CC=C(C=C1)O[Th]
358
391.31995
13.60107
null
1.24275
0.001609
249.47509
5.258076
820.601909
80.388281
155
Poly(p-sec-butyl styrene)
[Ce]CC(C1=CC=C(C=C1)C(C)CC)[Th]
359
413.580015
26.48884
null
0.938583
0.002319
417.909725
11.321773
1,016.373857
57.29577
156
Poly(p-ethoxy styrene)
[Ce]CC(C1=CC=C(C=C1)OCC)[Th]
359
399.269335
24.990055
null
1.033743
0.00314
367.777698
10.519545
1,099.134281
92.109689
157
Poly(2-hydroxyethyl methacrylate)
[Ce]CC(C)(C(=O)OCCO)[Th]
359
421.26015
12.798771
1.15
1.208918
0.003694
202.762267
6.370119
721.539065
56.574698
158
Poly(2-methyl-5-t-butyl styrene)
[Ce]CC(C1=C(C)C=CC(=C1)C(C)(C)C)[Th]
360
455.048177
7.528811
null
1.288902
0.002793
194.631344
5.39404
518.101269
12.861888
159
Poly(p-isopropyl styrene)
[Ce]CC(C1=CC=C(C=C1)C(C)C)[Th]
360
444.33888
24.657303
null
0.941786
0.004236
398.990678
11.9397
1,020.342991
72.14228
160
Poly[thio(p-phenylene)]
[Ce]C1=CC=C(C=C1)S[Th]
360
512.483406
30.2978
null
0.91171
0.003052
307.567067
14.00825
708.994892
31.948173
161
Poly(p-methoxy styrene)
[Ce]CC(C1=CC=C(C=C1)OC)[Th]
362
439.284281
13.231664
null
1.065294
0.002247
301.492521
7.43925
996.112111
75.915721
162
Poly(vinyl cyclohexane)
[Ce]CC(C1CCCCC1)[Th]
363
451.062139
21.24186
1.27
1.218625
0.006694
272.142166
8.830376
802.806882
50.714375
163
Poly(4-methoxy-2-methyl styrene)
[Ce]CC(C1=C(C)C=C(C=C1)OC)[Th]
363
466.110514
14.891305
null
1.039204
0.003954
277.9719
8.340544
920.986535
56.43522
164
Poly(cyano-p-xylylene)
[Ce]CC1=CC=C(C(C#N)=C1)C[Th]
363
476.786434
19.508818
0.95
0.876625
0.005287
258.892795
11.242827
839.356521
51.424373
165
Poly(m-xylylene adipamide)
[Ce]C(=O)CCCCC(=O)NCC1=CC=CC(=C1)CN[Th]
363
461.270848
10.687636
null
1.071548
0.002834
195.421234
6.376313
722.944555
52.343504
166
Poly(m-chloro styrene)
[Ce]CC(C1=CC(Cl)=C(C=C1))[Th]
363
530.164067
29.851283
null
1.486942
0.008299
286.429007
10.553735
1,142.941483
83.587361
167
Poly(isopropyl a-chloroacrylate)
[Ce]C(Cl)(C(=O)OC(C)C)C[Th]
363
397.906321
11.005462
null
1.16
0.003525
239.27679
7.553755
742.116418
61.93501
168
Poly(a,a,a',a'-tetrafluoro-p-xylylene)
[Ce]C(F)(F)C1=CC=C(C=C1)C(F)(F)[Th]
363
460.595916
8.866469
null
1.188058
0.00321
247.831361
9.229928
774.201379
41.919232
169
Poly(2-chloroethyl methacrylate)
[Ce]CC(C)(C(=O)OCCCl)[Th]
365
403.690812
8.091467
1.32
1.26846
0.002827
252.764717
5.76509
735.187264
53.193106
170
Poly(cyclohexylmethylsilane)
[Ce][Si](C)(C1CCCCC1)[Th]
366
452.859842
15.055917
1.39
1.312426
0.004076
275.889821
9.972473
806.680926
54.357258
171
Poly(ethyl a-chloroacrylate)
[Ce]CC(Cl)(C(=O)OCC)[Th]
366
548.3058
33.552203
null
0.924176
0.004655
199.109397
10.300517
727.868063
51.09251
172
Poly(1,4-cyclohexylidene dimethylene terephthalate)
[Ce]C(=O)C1=CC=C(C=C1)C(=O)OCC1CCC(CC1)CO[Th]
368
426.864317
5.549878
1.196
1.156404
0.001999
225.331385
4.181651
740.600218
67.599428
173
Poly(m-methyl styrene)
[Ce]CC(C1=CC(C)=C(C=C1))[Th]
370
452.346241
8.81913
null
0.97709
0.002993
308.765109
10.196675
914.690851
48.756653
174
Poly(2,5-dimethyl-p-xylylene)
[Ce]CC1=C(C)C=C(C(C)=C1)C[Th]
373
484.348608
5.629854
null
0.973676
0.002848
233.11115
7.106647
1,010.413092
104.286195
175
Polystyrene
[Ce]CC(C1=CC=CC=C1)[Th]
373
438.467487
4.248451
1.92
2.049001
0.00527
216.80397
6.226646
817.469435
70.040122
176
Phenoxy resin
[Ce]C1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)OCC(O)CO[Th]
373
457.533739
14.350949
1.05
1.014307
0.003515
284.164106
6.371755
842.284331
50.195861
177
Polychlorotrifluoroethylene
[Ce]C(F)(F)C(F)(Cl)[Th]
373
423.067768
8.808586
null
1.128056
0.001988
225.403775
3.824426
936.491312
94.482557
178
Poly(p-methyl styrene)
[Ce]CC(C1=CC=C(C=C1)C)[Th]
374
491.487867
7.033676
1.04
0.975547
0.002657
310.986839
10.341109
979.175715
74.435519
179
Poly(2,5-difluoro styrene)
[Ce]CC(C1=C(F)C=C(C(F)=C1))[Th]
374
469.184064
10.505491
null
1.242829
0.003917
254.460587
9.029878
892.160846
38.107544
180
Poly(o-ethyl styrene)
[Ce]CC(C1=C(CC)C=C(C=C1))[Th]
376
433.897351
23.946807
null
0.98201
0.003552
299.770171
11.222518
764.977014
35.990052
181
Poly(3,5-dimethyl styrene)
[Ce]CC(C1=CC(C)=C(C(C)=C1))[Th]
377
460.78735
2.769738
null
0.953188
0.001342
320.000612
9.092029
957.826573
49.224932
182
Poly(cyclohexyl methacrylate)
[Ce]CC(C)(C(=O)OC1CCCCC1)[Th]
377
461.237412
17.321846
1.098
1.022527
0.003186
252.84878
10.284857
771.193881
47.167507
183
Poly(o-vinyl pyridine)
[Ce]CC(C1=NC=CC=C1)[Th]
377
506.58085
8.830393
null
1.076158
0.001817
222.636451
6.470314
722.278648
49.702381
184
Polyacrylonitrile
[Ce]CC(C#N)[Th]
378
483.890333
13.089991
1.17
1.117777
0.004242
196.320664
8.300187
802.125467
50.895715
185
Poly(methyl methacrylate)
[Ce]CC(C)(C(=O)OC)[Th]
378
454.25768
9.240833
1.184
1.078257
0.002068
157.518926
5.723541
532.09801
15.984068
186
Poly(vinyl formal)
[Ce]CC1OCOC(C1)[Th]
378
494.085692
8.1579
1.23
1.164786
0.005593
180.077973
6.110922
959.943309
106.254534
187
Poly(o-fluoro styrene)
[Ce]CC(C1=C(F)C=C(C=C1))[Th]
378
457.555558
8.451786
null
1.134366
0.002504
257.552718
7.969303
816.933604
39.988113
188
Poly(2,3,4,5,6-pentafluoro styrene)
[Ce]CC(C1=C(F)C(F)=C(F)(C(F)=C1(F)))[Th]
378
461.215846
12.182398
null
1.492432
0.004436
268.321847
4.130222
919.412887
28.605687
189
Poly(p-fluoro styrene)
[Ce]CC(C1=CC=C(C=C1)F)[Th]
379
471.92295
9.047261
1.15
1.355453
0.002296
132.909011
2.662061
475.872875
23.254794
190
Poly(acrylic acid)
[Ce]CC(C(=O)O)[Th]
379
465.584462
9.81468
null
1.130231
0.00352
276.813002
8.42519
857.331806
46.99537
191
Poly(t-butyl methacrylate)
[Ce]CC(C)(C(=O)OC(C)(C)C)[Th]
380
514.964736
15.997557
1.02
0.961573
0.004883
248.590785
8.646958
772.27362
43.430113
192
Poly(3,4-dimethyl styrene)
[Ce]CC(C1=CC(C)=C(C=C1)C)[Th]
384
482.991505
10.38692
null
0.955423
0.004364
301.165215
12.386686
949.000755
55.520323
193
Poly(2-fluoro-5-methyl styrene)
[Ce]CC(C1=C(F)C=C(C(C)=C1))[Th]
384
468.104749
12.672001
null
1.077686
0.002844
287.460275
9.477838
862.953531
37.728925
194
Resin F
[Ce]C1=CC=CC(=C1)NC(=O)CCCC(=O)NC1=CC=CC(=C1)OCC(O)CO[Th]
384
443.853725
9.631644
null
1.236963
0.00327
183.154731
6.44309
714.247731
59.032925
195
Poly(2,4-dimethyl styrene)
[Ce]CC(C1=C(C)C=C(C=C1)C)[Th]
385
526.021442
14.977179
null
0.955886
0.004298
279.402076
8.698784
890.827334
53.209194
196
Poly(p-methoxycarbonyl styrene)
[Ce]CC(C1=CC=C(C=C1)C(=O)OC)[Th]
386
491.885468
17.142371
null
1.130639
0.004298
255.823395
4.287639
851.070107
63.088395
197
Poly(3-methyl-4-chloro styrene)
[Ce]CC(C1=CC(C)=C(C=C1)Cl)[Th]
387
491.580533
13.180864
null
1.137345
0.004702
272.441015
7.795529
811.919904
42.702707
198
Poly(cyclohexyl a-chloroacrylate)
[Ce]C(Cl)(C(=O)OC1CCCCC1)C[Th]
387
468.077504
14.787336
1.25
1.180208
0.002643
243.175793
8.98057
740.906978
43.418165
199
Poly(p-xylylene sebacamide)
[Ce]NCC1=CC=C(C=C1)CNC(=O)CCCCCCCCC(=O)[Th]
388
371.821444
16.479719
null
1.089706
0.002008
311.563624
5.120354
847.701513
78.673564
200
Poly[thio bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)SC1=CC=C(C=C1)OC(=O)O[Th]
388
442.881346
11.812882
1.355
1.321578
0.001805
202.130637
4.651575
644.025386
44.205027