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
201
Poly(p-chloro styrene)
[Ce]CC(C1=CC=C(C=C1)Cl)[Th]
389
494.992117
9.497474
null
1.188563
0.002623
246.119299
6.685053
770.168075
46.007795
202
Poly(phenylmethylsilane)
[Ce][Si](C)(C1=CC=CC=C1)[Th]
390
529.975106
25.805157
null
1.929025
0.014624
216.00373
9.930674
1,035.345251
137.282061
203
Perfluoropolymer 3
[Ce]C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C1(F)(F))[Th]
390
481.793244
11.191895
null
1.047481
0.004102
248.771097
9.491342
685.567459
31.656077
204
Poly[2,2-butane bis{4-(2-methylphenyl)}carbonate]
[Ce]C1=CC(C)=C(C=C1)C(C)(CC)C1=C(C)C=C(C=C1)OC(=O)O[Th]
392
474.523536
11.614093
null
1.203653
0.003615
222.081467
5.833778
690.983384
34.176652
205
Poly(o-chloro styrene)
[Ce]CC(C1=C(Cl)C=C(C=C1))[Th]
392
554.123789
8.477246
null
1.097482
0.003525
196.791982
8.778569
781.779588
63.48405
206
Poly(phenyl methacrylate)
[Ce]CC(C)(C(=O)OC1=CC=CC=C1)[Th]
393
501.4578
10.772176
null
1.337265
0.003938
204.939218
6.026915
660.848889
28.166769
207
Polymethacrylonitrile
[Ce]CC(C)(C#N)[Th]
393
502.182679
15.022267
1.21
1.151143
0.003824
213.088091
5.428467
716.933376
45.824136
208
Poly(2,5-dichloro styrene)
[Ce]CC(C1=C(Cl)C=C(C(Cl)=C1))[Th]
393
549.875847
17.365184
1.1
1.023853
0.003422
157.026047
5.882703
573.640887
35.775631
209
Poly(a-p-dimethyl styrene)
[Ce]CC(C)(C1=CC=C(C=C1)C)[Th]
394
604.758329
10.528176
null
0.952775
0.005186
211.980394
6.360278
890.362128
74.528545
210
Poly(3-fluoro-4-chloro styrene)
[Ce]CC(C1=CC(F)=C(C=C1)Cl)[Th]
395
503.047849
9.749165
null
1.282686
0.004197
246.275193
7.411
760.245549
39.02489
211
Poly[1,1-butane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(CCC)C1=CC=C(C=C1)OC(=O)O[Th]
396
427.186777
21.150356
null
1.15611
0.002288
274.659371
5.107762
866.521543
85.694561
212
Poly(ethylene-2,6-naphthalenedicarboxylate)
[Ce]OCCOC(=O)C2=CC1=CC=C(C=C1C=C2)C(=O)[Th]
397
483.622355
11.442981
null
1.264615
0.002763
177.596804
4.77005
639.3193
49.711754
213
Poly(m-hydroxymethyl styrene)
[Ce]CC(C1=CC(CO)=C(C=C1))[Th]
398
425.145277
15.467453
null
1.107983
0.002843
227.290733
9.876033
824.536219
51.397238
214
Polyetherimide 1
[Ce]OC1=CC=C(C=C1)OC1=CC=C(C=C1)OC1=CC=C2C(=O)N(C(=O)C2=C1)CCCCCCN1C(=O)C2=CC=C(C=C2C1(=O))[Th]
401
516.04543
13.094884
null
1.333033
0.003822
215.751349
5.400356
680.404064
45.372777
215
Poly(3,4-dichlorostyrene)
[Ce]CC(C1=CC(Cl)=C(C=C1)Cl)[Th]
401
475.460157
9.329919
null
1.251265
0.002776
180.461697
4.322813
637.980319
46.807386
216
Poly(p-t-butyl styrene)
[Ce]CC(C1=CC=C(C=C1)C(C)(C)C)[Th]
402
531.937414
24.239738
0.95
0.90951
0.004509
343.586687
10.9947
944.160079
57.483871
217
Poly(hexamethylene isophthalamide)
[Ce]NCCCCCCNC(=O)C1=CC=CC(=C1)C(=O)[Th]
403
424.340749
13.600972
null
1.148578
0.003077
230.719688
7.79435
731.973845
60.815563
218
Poly[1,1-ethane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(C)C1=CC=C(C=C1)OC(=O)O[Th]
403
431.811679
12.834106
null
1.209055
0.001997
227.792905
6.484296
770.190335
69.054141
219
Poly(2,4-dichloro styrene)
[Ce]CC(C1=C(Cl)C=C(C=C1)Cl)[Th]
406
508.77836
12.970945
null
1.339898
0.003086
207.506086
7.14328
676.262527
38.879688
220
Poly[2,2-butane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(C)(CC)C1=CC=C(C=C1)OC(=O)O[Th]
407
465.871018
10.392227
null
1.152645
0.002759
206.145138
5.551288
782.783859
64.174256
221
Poly(o-methyl styrene)
[Ce]CC(C1=CC=CC=C1(C))[Th]
409
493.293422
11.667582
1.027
0.989675
0.002955
245.474632
11.764539
778.696283
43.4568
222
Poly(a-methyl styrene)
[Ce]CC(C)(C1=CC=CC=C1)[Th]
409
580.31349
10.520705
1.065
0.992293
0.004998
166.056371
7.675636
780.003785
60.950204
223
Poly[2,2-pentane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(C)(CCC)C1=CC=C(C=C1)OC(=O)O[Th]
410
462.353138
9.373664
null
1.128249
0.003337
220.70818
7.634876
842.860887
80.699539
224
Poly(oxycarbonyloxy-2-chloro-1,4-phenyleneisopropylidene-2-methyl- 1,4-phenylene)
[Ce]C1=C(C)C=C(C=C1)C(C)(C)C1=CC=C(C(Cl)=C1)OC(=O)O[Th]
411
550.892913
8.390679
null
1.28089
0.002523
162.280883
3.702526
633.574188
48.231749
225
Poly(m-phenylene isophthalate)
[Ce]C(=O)C1=CC=CC(=C1)C(=O)OC1=CC=CC(=C1)O[Th]
411
488.695525
19.458706
null
1.060428
0.00467
247.689569
8.729118
826.481682
57.295477
226
Poly(p-phenyl styrene)
[Ce]CC(C1=CC=C(C=C1)C1=CC=CC=C1)[Th]
411
508.567528
8.873299
null
1.211292
0.001387
191.993096
7.468725
813.213712
67.330776
227
Poly(p-hydroxymethyl styrene)
[Ce]CC(C1=CC=C(C=C1)CO)[Th]
413
455.805661
14.69419
null
1.103487
0.002838
221.399181
5.515521
859.567536
64.426369
228
Poly [2,2-butane bis {4-(2-chlorophenyl)} carbonate]
[Ce]C1=CC=C(C(Cl)=C1)C(C)(CC)C1=C(Cl)C=C(C=C1)OC(=O)O[Th]
415
516.958675
15.161789
null
1.081233
0.003863
194.66903
6.620066
634.231954
34.327531
229
Poly(p-vinyl pyridine)
[Ce]CC(C1=CC=NC=C1)[Th]
415
574.587151
9.243108
null
1.276163
0.003837
170.09948
8.599777
697.803352
56.28564
230
Poly(2,5-dimethyl styrene)
[Ce]CC(C1=C(C)C=C(C(C)=C1))[Th]
416
508.240109
14.13163
null
0.953945
0.004535
275.582125
9.211367
798.534778
32.603108
231
Poly(p-bromo styrene)
[Ce]CC(C1=CC=C(C=C1)Br)[Th]
417
511.177742
13.676984
null
1.547997
0.004012
226.724626
8.016302
683.815149
37.904993
232
Poly(N-vinyl pyrrolidone)
[Ce]CC(N1CCCC1=O)[Th]
418
528.353013
10.039477
null
1.144909
0.002956
227.931125
6.549395
727.63453
34.492828
233
Poly(2-methyl-4-chloro styrene)
[Ce]CC(C1=C(C)C=C(C=C1)Cl)[Th]
418
569.478099
12.854831
1.25
1.115631
0.003857
243.153246
8.739273
610.462741
31.408163
234
Poly(oxycarbonyloxy-2-chloro- 1 ,4-phenyleneisopropylidene-1,4-phenylene)
[Ce]C1=CC=C(C=C1)C(C)(C)C1=CC=C(C(Cl)=C1)OC(=O)O[Th]
419
484.509383
10.766223
null
1.252298
0.002819
189.884776
6.225376
755.866163
61.550606
235
Poly(oxy- 1 ,4-phenylene-oxy- 1 ,4-phenylene-carbonyl-1 ,4-phenylene)
[Ce]OC1=CC=C(C=C1)OC1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)[Th]
419
574.191254
11.971504
null
1.307358
0.004246
164.277831
6.271139
673.514526
49.583177
236
Poly[2,2-propane bis{4-(2-chlorophenyl)}carbonate]
[Ce]C1=CC=C(C(Cl)=C1)C(C)(C)C1=C(Cl)C=C(C=C1)OC(=O)O[Th]
419
488.473161
11.659472
null
1.225319
0.002106
172.956069
8.853822
720.83774
61.913861
237
Poly[methane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)CC1=CC=C(C=C1)OC(=O)O[Th]
420
417.472952
12.295751
1.24
1.242377
0.002585
229.809925
5.741566
724.187136
63.485279
238
Poly(p-hydroxybenzoate)
[Ce]OC1=CC=C(C=C1)C(=O)[Th]
420
589.934087
74.660407
null
1.322006
0.004556
146.341371
5.787525
540.263186
69.558647
239
Poly[4,4-heptane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(CCC)(CCC)C1=CC=C(C=C1)OC(=O)O[Th]
421
508.937931
14.532729
null
1.073118
0.003735
223.709716
8.096654
918.74745
88.225052
240
Poly[1,1-(2-methyl propane) bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(C(C)C)C1=CC=C(C=C1)OC(=O)O[Th]
422
467.921977
10.226354
null
1.140594
0.001882
224.96766
6.199447
826.86146
75.430894
241
Poly(N-vinyl carbazole)
[Ce]CC([N]1C3=C(C2=CC=CC=C12)C=CC=C3)[Th]
423
460.844398
6.257951
1.2
1.182003
0.002328
206.648266
8.503161
753.838427
60.070013
242
Bisphenol-A polycarbonate
[Ce]OC1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)OC(=O)[Th]
423
607.678152
17.130974
1.2
1.113788
0.004434
177.280548
3.580328
591.549426
27.820454
243
Poly(p-vinyl naphthalene)
[Ce]CC(C1=CC=C2C=CC=CC2=C1)[Th]
424
532.764366
14.590509
null
1.057214
0.003349
212.143998
7.1533
746.299977
42.221491
244
Polyhexafluoropropylene
[Ce]C(F)(F)C(F)(C(F)(F)F)[Th]
425
570.465316
12.584189
null
1.886326
0.005421
221.040558
11.893567
1,018.192438
81.466801
245
Poly[1 ,1-dichloroethylene bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(=C(Cl)Cl)C1=CC=C(C=C1)OC(=O)O[Th]
430
509.679949
8.399226
null
1.365467
0.002237
189.283319
4.32331
734.706444
57.122472
246
Poly(a-vinyl naphthalene)
[Ce]CC(C1=CC=CC2=CC=CC=C12)[Th]
432
516.932815
14.113662
null
1.073433
0.002559
200.571091
9.374518
664.814705
27.816539
247
Poly(o-hydroxymethyl styrene)
[Ce]CC(C1=C(CO)C=C(C=C1))[Th]
433
486.369257
13.137063
null
1.113981
0.00422
203.967941
7.560426
717.137415
41.270195
248
Poly(methyl a-cyanoacrylate)
[Ce]CC(C#N)(C(=O)OC)[Th]
433
586.382142
15.657765
1.1
1.213627
0.004618
168.37844
6.270606
705.619053
71.063465
249
Poly [1,1 -cyclopentane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C1(CCCC1)C1=CC=C(C=C1)OC(=O)O[Th]
440
460.952809
10.343998
null
1.190993
0.001893
216.846783
6.688189
731.779452
60.947295
250
Poly(oxyterephthaloyloxy-2-methyl-1 ,4-phenyleneisopropylidene-3-methyl-1 ,4-phenylene)
[Ce]OC(=O)C1=CC=C(C=C1)C(=O)OC1=C(C)C=C(C=C1)C(C)(C)C1=CC(C)=C(C=C1)[Th]
444
584.875857
14.020778
null
1.114612
0.004329
182.167076
6.457827
797.390105
81.923635
251
Poly[1,1-cyclohexane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(C=C1)OC(=O)O[Th]
444
508.380075
17.207484
null
1.161813
0.003645
195.751088
5.917019
729.020487
64.30344
252
Poly[1,1-(1-phenylethane) bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(C1=CC=CC=C1)(C)C1=CC=C(C=C1)OC(=O)O[Th]
449
493.389502
9.305112
null
1.476716
0.005314
197.283381
9.568817
821.846183
67.037256
253
Poly[2,2-hexafluoropropane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)C1=CC=C(C=C1)OC(=O)O[Th]
449
516.150445
12.496562
1.2
1.178583
0.002056
188.329575
3.69984
753.851085
64.467179
254
Poly [2,2-( 1 ,3-dichloro-1 ,1 ,3,3-tetrafluoro)propane bis(4-phenyl)carbonate]
[Ce]C1=CC=C(C=C1)C(C(F)(Cl)F)(C(F)(Cl)F)C1=CC=C(C=C1)OC(=O)O[Th]
457
553.204925
12.346241
null
1.486361
0.005532
172.016318
8.306813
727.519399
54.277206
255
Poly[4,4'-isopropylidene diphenoxy di(4-phenylene)sulfone]
[Ce]C1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)O[Th]
458
562.943996
8.153999
1.24
1.200998
0.002465
186.773324
5.059726
782.997428
75.058117
256
Poly(oxycarbonyloxy-2,6-dichloro-1,4-phenyleneisopropylidene-1,4-phenylene)
[Ce]C1=CC=C(C=C1)C(C)(C)C2=CC(=C(C(=C2)Cl)OC(=O)O[Th])Cl
459
551.225
10.911761
null
1.295696
0.002952
175.055596
5.253583
757.057004
65.443938
257
Poly(perfluorostyrene)
[Ce]C(F)(F)C(F)(C1=C(F)C(F)=C(F)(C(F)=C1(F)))[Th]
467
579.942764
14.22431
null
1.690979
0.009916
217.844751
9.112226
905.938794
24.015985
258
Poly[2,2-propane bis{4-(2,6-dimethylphenyl)} carbonate]
[Ce]C1=CC(C)=C(C(C)=C1)C(C)(C)C1=C(C)C=C(C=C1(C))OC(=O)O[Th]
473
580.425986
13.087102
null
1.099215
0.004649
184.54773
6.915888
754.716455
64.555548
259
Polyetherimide 6
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))OC1=CC=C(C=C1)SC1=CC=C(C=C1)OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(=C1)C(=O)C1=CC=CC(=C1)[Th]
473
631.20964
11.929138
null
1.28092
0.003521
139.272242
3.313617
546.570615
41.463345
260
Poly(a,b,b-trifluoro styrene)
[Ce]C(F)(F)C(F)(C1=CC=C(C=C1))[Th]
475
590.339625
14.090481
null
1.328435
0.00494
186.919556
9.49199
812.733762
56.865822
261
Poly(bisphenol-A terephthalate)
[Ce]C1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)OC(=O)C1=CC=C(C=C1)C(=O)O[Th]
478
578.207351
10.21377
null
1.16728
0.004075
183.085804
5.519654
693.086368
66.419283
262
Poly[oxy(2,6-dimethyl-1 ,4-phenylene)]
[Ce]OC1=C(C)C=C(C=C1(C))[Th]
482
568.128931
10.439573
null
1.040112
0.005521
245.38728
9.875547
1,069.636408
96.273317
263
Polyetherimide 2
[Ce]OC1=CC=C(C=C1)SC1=CC=C(C=C1)OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(=C1)N1C(=O)C2=CC=C(C=C2C1(=O))[Th]
482
648.716282
13.588547
null
1.291325
0.003685
134.888741
3.37858
535.05385
46.299543
264
Polyetherimide 7
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))OC1=CC=C(C=C1)SC1=CC=C(C=C1)OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=C(C=CC=C1)C(=O)C1=CC=C(C=C1)[Th]
485
667.506231
15.333636
null
1.262159
0.004197
142.802994
3.408657
551.794829
55.0883
265
Polyetherimide 8
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))OC1=CC=C(C=C1)SC1=CC=C(C=C1)OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(=C1)C(=O)C1=CC=C(C=C1)[Th]
486
626.450859
12.024758
null
1.28109
0.001837
137.627895
5.667994
541.030519
41.916064
266
Poly[oxy(2,6-diphenyl-1,4-phenylene)]
[Ce]OC2=C(C1=CC=CC=C1)C=C(C=C2C3=CC=CC=C3)[Th]
493
562.129839
15.244597
1.14
1.096033
0.003484
207.924465
9.479165
808.074223
46.708688
267
Ultem
CC(C)(c1ccc(O[[Ce]])cc1)c7ccc(Oc6ccc5c(=O)n(c4cccc(n3c(=O)c2ccc([[Th]])cc2c3=O)c4)c(=O)c5c6)cc7
493
581.522571
9.669242
1.29
1.248323
0.002838
180.333788
7.595244
720.002906
60.436469
268
Poly[4,4'-diphenoxy di(4-phenylene)sulfone]
[Ce]OC1=CC=C(C=C1)C1=CC=C(C=C1)OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)[Th]
493
619.910664
8.780839
1.37
1.323144
0.003444
174.897276
5.724712
638.125967
50.583751
269
Poly[4,4'-sulfone diphenoxy di(4-phenylene)sulfone]
[Ce]C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)O[Th]
493
647.622987
16.578975
1.27
1.220455
0.003086
138.852023
4.727868
579.480492
57.276787
270
Polyetherimide 9
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))OC1=CC=C(C=C1)SC1=CC=C(C=C1)OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)[Th]
494
649.932533
12.357274
1.27
1.279514
0.00236
140.493837
4.34039
543.214665
48.611281
271
Poly[N,N'-(m,m'-oxydiphenylene-oxy-m-phenylene)pyromellitimide]
[Ce]C1=CC=CC(=C1)N6C(=O)C5=CC2=C(C(N(C2=O)C3=CC(=CC=C3)OC4=CC=CC(=C4)O[Th])=O)C=C5C6=O
494
664.989301
13.19328
null
1.317516
0.002792
128.918584
3.330247
501.366521
49.5198
272
Polyetherimide 3
[Ce]OC1=CC=C(C=C1)OC1=CC=C(C=C1)OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(=C1)N1C(=O)C2=CC=C(C=C2C1(=O))[Th]
500
642.415407
14.186464
null
1.282977
0.00429
133.382458
6.294072
546.096414
44.758067
273
Poly[2,2-propane bis{4-(2,6-dichlorophenyl)} carbonate]
[Ce]C1=C(Cl)C=C(C=C1(Cl))C(C)(C)C1=CC(Cl)=C(C(Cl)=C1)OC(=O)O[Th]
503
630.055758
13.819027
null
1.377049
0.004293
160.116687
6.530099
719.281287
67.677088
274
Polycarbonate 2
[Ce]C1=CC=C(C=C1)C1(CC2CC1CC2)C1=CC=C(C=C1)OC(=O)O[Th]
505
594.200012
13.075693
1.2
1.162341
0.003633
185.156389
7.882228
704.915809
61.644957
275
Polyetherimide 4
[Ce]OC1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(=C1)N1C(=O)C2=CC=C(C=C2C1(=O))[Th]
512
661.680604
7.581415
null
1.279995
0.004047
120.249082
3.622462
523.309064
53.085187
276
Polyimide 10
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))C(=O)C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(=C1)C(=O)C1=CC=CC(=C1)[Th]
513
743.820416
34.323306
null
1.2891
0.0044
111.627371
5.562186
438.836856
65.712474
277
Polycarbonate 3
[Ce]C1=CC=C(C=C1)C2(CC3C4C(C2C3)CCC4)C5=CC=C(C=C5)OC(=O)O[Th]
520
638.191394
11.001465
null
1.136714
0.002872
194.531369
3.759403
701.308731
67.435161
278
Polyetherimide 5
[Ce]OC1=CC=C(C=C1)C1=CC=C(C=C1)OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(=C1)N1C(=O)C2=CC=C(C=C2C1(=O))[Th]
520
692.678433
20.275694
null
1.260882
0.003899
128.082142
4.707872
536.649206
64.636433
279
Poly[2,2-propane bis{4-(2,6-dibromophenyl)}carbonate]
[Ce]C1=C(Br)C=C(C=C1(Br))C(C)(C)C1=CC(Br)=C(C(Br)=C1)OC(=O)O[Th]
523
674.771114
14.330258
1.953
1.93182
0.003486
145.498417
4.449596
612.914889
68.223116
280
Polyimide 1F
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))C(C(F)(F)F)(C(F)(F)F)C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(=C1)C(=O)C1=CC=CC(=C1)[Th]
533
736.2298
36.282392
null
1.36259
0.002571
123.270116
6.648918
508.130757
78.707098
281
Polyquinoline 5
[Ce]C1=CC(C2=CC=CC=C2)=C2C=C(OC3=CC4=C(C=C(N=C4C=C3)C3=CC=C(OC4=CC=C([Th])C=C4)C=C3)C3=CC=CC=C3)C=CC2=N1
539
652.764732
13.185124
null
1.141164
0.003619
161.160354
8.51805
711.896326
78.585886
282
Polyquinoline 1
[Ce]C1=NC2=C(C=CC=C2)C(=C1)C1=CC=C(OC2=CC=C(C=C2)C2=CC(=NC3=C2C=CC=C3)C2=CC=CC([Th])=C2)C=C1
541
706.784048
12.409729
null
1.127514
0.002716
150.634957
5.658206
664.005581
85.087044
283
Poly[3,5-(4-phenyl-1,2,4-triazole)-1,4-phenylene-3,5-(4-phenyl-1,2,4-triazole)-1,3-phenylene]
[Ce]C1=CC=C(C=C1)C2=NN=C([N]2C3=CC=CC=C3)C4=CC(=CC=C4)C5=NN=C([N]5C6=CC=CC=C6)[Th]
543
644.79643
15.574184
null
1.148392
0.003751
149.347123
6.496089
627.853529
59.489528
284
Poly(m-phenylene isophthalamide)
[Ce]C(=O)C1=CC=CC(=C1)C(=O)NC1=CC=CC(=C1)N[Th]
545
679.997581
8.212657
null
1.26788
0.002294
119.776072
2.828165
540.555428
56.167256
285
Polyquinoline 2
[Ce]C1=NC2=C(C=CC=C2)C(C2=CC=C(OC3=CC=C(C=C3)C3=C(C4=CC=CC=C4)C(=NC4=C3C=CC=C4)C3=CC=CC([Th])=C3)C=C2)=C1C1=CC=CC=C1
546
695.308978
16.116436
null
1.076331
0.004461
172.819535
5.374188
682.275752
83.160425
286
Torlon
[Ce]NC(=O)C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(C=C1)CC1=CC=C(C=C1)[Th]
550
756.9385
46.294189
null
1.244048
0.004983
131.960239
6.282135
517.153901
79.073942
287
Polyimide 3F
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))C(C(F)(F)F)(C(F)(F)F)C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(=C1)C(=O)C1=CC=C(C=C1)[Th]
561
752.291575
44.509849
null
1.359223
0.004268
121.479878
4.28836
487.196255
79.480347
288
Polyimide 2F
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))C(C(F)(F)F)(C(F)(F)F)C1=CC=C2C(=O)N(C(=O)C2=C1)C1=C(C=CC=C1)C(=O)C1=CC=C(C=C1)[Th]
562
801.036948
65.180714
null
1.330732
0.005933
133.344696
9.867201
432.555245
77.123901
289
Polyquinoline 9
[Ce]C1=CC(C2=CC=CC=C2)=C2C=C(OC3=CC4=C(C=C(N=C4C=C3)C3=CC=C([Th])C=C3)C3=CC=CC=C3)C=CC2=N1
573
680.852735
38.072063
null
1.121125
0.006773
156.5036
10.000973
665.292917
99.186694
290
Polyquinoline 6
[Ce]C1=C(C2=CC=CC=C2)C(C2=CC=CC=C2)=C2C=C(OC3=CC4=C(C5=CC=CC=C5)C(C5=CC=CC=C5)=C(N=C4C=C3)C3=CC=C(OC4=CC=C([Th])C=C4)C=C3)C=CC2=N1
578
656.674492
17.243702
null
1.084903
0.006463
174.378635
10.242537
742.709311
88.222853
291
Poly(quinoxaline-2,7-diylquinoxaline-7,2-diyl-p-terphenyl-4,4'-ylene)
[Ce]C1=CN=C2C=CC(=CC2=N1)C1=CC=C2N=CC(=NC2=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)[Th]
578
770.593167
65.703045
null
1.140154
0.007874
143.221138
5.368952
406.21362
67.802019
292
Poly(quinoxaline-2,7-diyloxyquinoxaline-7,2-diyl-1,4-phenylene)
[Ce]C1=CN=C2C=CC(=CC2=N1)OC1=CC=C2N=CC(=NC2=C1)C1=CC=C(C=C1)[Th]
579
685.53976
15.860816
null
1.238703
0.002804
131.331028
4.865372
549.620709
65.508424
293
Polyphenolphthalein 2
[Ce]C1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C1=CC=C(C=C1)OC(=O)[Th]
580
721.286659
17.829827
null
1.207639
0.005111
161.957358
11.525242
587.866155
92.938033
294
Polyquinoline 7
[Ce]C1=CC(C2=CC=CC=C2)=C2C=C(OC3=CC4=C(C=C(N=C4C=C3)C3=CC=C(C=C3)C3=CC=C([Th])C=C3)C3=CC=CC=C3)C=CC2=N1
581
680.766216
24.285357
null
1.107045
0.006261
156.262814
6.371924
676.079744
103.210532
295
Polyphenolphthalein 3
[Ce]C1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(C=C1)OC(=O)[Th]
583
767.799341
35.594602
null
1.21454
0.006011
160.050752
6.129142
540.948228
88.901924
296
Polyimide 4F
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))C(C(F)(F)F)(C(F)(F)F)C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)[Th]
584
799.468052
20.540031
null
1.342328
0.003618
123.596384
8.109815
405.751263
66.987356
297
Poly(quinoxaline-2,7-diylcarbonylquinoxaline-7,2-diyl-1,4-phenylene)
[Ce]C1=CN=C2C=CC(=CC2=N1)C(=O)C1=CC=C2N=CC(=NC2=C1)C1=CC=C(C=C1)[Th]
591
770.830371
21.412105
null
1.219082
0.003175
121.197551
5.241476
439.589307
75.448072
298
Polyphenolphthalein 1
[Ce]C1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(C=C1)C(=O)NC1=CC=C(C=C1)OC1=CC=C(C=C1)NC(=O)[Th]
593
711.246323
9.766804
null
1.219744
0.003711
142.229058
7.181845
568.723969
74.684998
299
Polyquinoline 3
[Ce]C1=NC2=C(C=CC=C2)C(=C1)C1=CC=C(OC2=CC=C(C=C2)C2=CC(=NC3=C2C=CC=C3)C2=CC=C(OC3=CC=C([Th])C=C3)C=C2)C=C1
599
663.982218
10.707221
null
1.14438
0.004264
159.382438
4.701018
694.499461
85.518813
300
Poly(p-phenylene terephthalamide)
[Ce]C(=O)C1=CC=C(C=C1)C(=O)NC1=CC=C(C=C1)N[Th]
600
676.004839
63.625416
null
1.319239
0.004593
125.445383
6.576268
438.051974
62.761762