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
|
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