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
1
Poly[oxy(diethylsilylene)]
[Ce]O[Si](CC)(CC)[Th]
130
137.978175
3.824788
null
0.954614
0.000939
null
null
1,047.653419
77.990209
2
Poly(dimethyl siloxane)
[Ce][Si](C)(C)O[Th]
152
193.259048
51.121747
0.965
0.961513
0.001071
null
null
1,459.12224
227.550412
3
Poly(1,4-butadiene) (cis)
[Ce]C/C=C\C[Th]
171
211.733492
3.06755
0.89
0.887429
0.000594
null
null
1,389.39266
196.658388
4
Poly(dimethylsilylenemethylene)
[Ce][Si](C)(C)C[Th]
173
258.6721
4.670864
0.892
0.930085
0.00202
null
null
1,386.070674
197.839449
5
Poly[oxy(methylphenylsilylene)]
[Ce][Si](C)(C1=CC=CC=C1)O[Th]
187
286.91057
5.818429
1.11
1.123117
0.00177
null
null
875.99196
55.277668
6
Poly(3-hexoxypropylene oxide)
[Ce]OC(COCCCCCC)C[Th]
188
229.018353
5.086611
null
0.939581
0.001881
null
null
1,493.153989
155.44061
7
Polyoxytetramethylene
[Ce]OCCCC[Th]
190
237.969287
5.104028
0.98
0.964877
0.002438
null
null
1,617.554155
258.308924
8
Poly(1 , 1 -dimethylsilazane)
[Ce][Si](C)(C)N[Th]
191
267.197134
5.708977
null
1.062117
0.001588
null
null
1,261.458013
174.652678
9
Poly(2-n-butyl- 1 ,4-butadiene)
[Ce]CC(CCCC)=CC[Th]
192
232.562648
9.657347
null
0.864194
0.002632
null
null
1,503.694188
185.307585
10
Poly(vinyl n-octyl ether)
[Ce]CC(OCCCCCCCC)[Th]
194
221.110334
5.334717
0.914
0.883741
0.001188
null
null
1,351.257217
120.59577
11
Poly(3-butoxypropylene oxide)
[Ce]OC(COCCCC)C[Th]
194
233.769643
3.954385
null
0.969658
0.00177
null
null
1,518.658676
162.495182
12
Polyethylene
[Ce]CC[Th]
195
237.055294
3.198584
0.85
0.841803
0.002191
null
null
1,622.064678
263.587926
13
Polyoxytrimethylene
[Ce]CCCO[Th]
195
245.830316
6.077746
null
1.005866
0.002412
null
null
1,578.814103
266.124898
14
Poly(2-n-propyl-1 ,4-butadiene)
[Ce]CC(CCC)=CC[Th]
196
240.574272
4.514069
null
0.86862
0.00155
null
null
1,468.882554
174.570656
15
Poly(2-ethyl- 1 ,4-butadiene)
[Ce]CC(CC)=CC[Th]
197
220.72978
7.099916
0.883
0.876147
0.001799
null
null
1,364.95827
126.34485
16
Poly(vinyl n-decyl ether)
[Ce]CC(OCCCCCCCCCC)[Th]
197
251.161379
8.978124
null
0.879235
0.002576
null
null
1,436.029322
166.078618
17
Polyisobutylene
[Ce]CC(C)(C)[Th]
199
198.569299
37.74087
1.3
1.294287
0.002368
null
null
1,137.003623
65.601734
18
Poly[oxy(methyl y-trifluoropropylsilylene)]
[Ce][Si](C)(CCC(F)(F)F)O[Th]
199
396.052375
11.45786
0.84
0.881919
0.003471
null
null
957.076594
97.891112
19
Poly(dimethylsilylenetrimethylene)
[Ce][Si](C)(C)CCC[Th]
203
239.977865
7.615075
null
0.861389
0.001958
null
null
1,667.82801
225.856807
20
Polyisoprene
[Ce]CC=C(C)C[Th]
203
236.074222
6.188813
null
0.903158
0.001612
null
null
1,641.031256
263.902553
21
Polyoxyoctamethylene
[Ce]CCCCCCCCO[Th]
203
276.535781
5.336303
0.906
0.886887
0.00123
null
null
1,403.948305
168.296045
22
Polyoxyhexamethylene
[Ce]CCCCCCO[Th]
204
234.925596
3.935306
0.932
0.92464
0.00108
null
null
1,676.089364
290.264797
23
Poly(tetramethylene adipate)
[Ce]CCCCOC(=O)CCCCC(=O)O[Th]
205
249.242179
5.029932
1.219
1.13093
0.002553
null
null
1,043.588431
113.714583
24
Poly(propylene oxide)
[Ce]CC(C)O[Th]
206
260.271678
3.399885
1.125
1.110345
0.001123
null
null
1,602.740952
265.110271
25
Polyoxyethylene
[Ce]OCC[Th]
206
273.950722
6.679879
1
0.996621
0.001789
null
null
1,582.722818
208.289181
26
Poly(vinyl 2-ethylhexyl ether)
[Ce]CC(OCC(CC)CCCC)[Th]
207
227.817197
10.498303
0.918
0.903581
0.002773
null
null
1,373.75092
121.625601
27
Poly(vinyl n-pentyl ether)
[Ce]CC(OCCCCC)[Th]
207
240.027794
30.264565
0.904
0.886508
0.001923
null
null
1,059.818007
46.838925
28
Poly(n-octyl acrylate)
[Ce]CC(C(=O)OCCCCCCCC)[Th]
208
221.878548
6.018879
0.971
0.958225
0.002234
null
null
1,208.083507
100.039553
29
Poly(vinyl n-hexyl ether)
[Ce]CC(OCCCCCC)[Th]
209
224.946735
8.828727
0.925
0.894876
0.001871
null
null
1,358.412602
114.550462
30
Poly(3-methoxypropylene oxide)
[Ce]OC(COC)C[Th]
211
277.724725
6.685037
null
1.083427
0.00198
null
null
1,543.931547
198.847921
31
Polypentadiene
[Ce]C(C=CC)C[Th]
213
316.047287
15.437379
0.89
0.851235
0.003467
null
null
1,499.117512
151.789655
32
Poly(n-heptyl acrylate)
[Ce]CC(C(=O)OCCCCCCC)[Th]
213
227.200966
6.994417
null
0.971211
0.00141
null
null
1,190.658282
96.483214
33
Poly(e-caprolactone)
[Ce]OCCCCCC(=O)[Th]
213
248.725426
4.385918
1.095
1.083278
0.001409
null
null
1,121.765941
132.654283
34
Poly(n-nonyl acrylate)
[Ce]CC(C(=O)OCCCCCCCCC)[Th]
215
221.429829
6.399678
null
0.947696
0.001739
null
null
1,227.352525
105.683964
35
Poly(n-hexyl acrylate)
[Ce]CC(C(=O)OCCCCCC)[Th]
216
231.802937
6.830616
null
0.98525
0.001781
null
null
1,156.873034
80.940492
36
Poly(decamethylene adipate)
[Ce]CCCCCCCCCCOC(=O)CCCCC(=O)O[Th]
217
240.192835
4.923891
null
1.023555
0.001819
null
null
1,231.325671
159.254248
37
Poly(n-dodecyl methacrylate)
[Ce]CC(C)(C(=O)OCCCCCCCCCCCC)[Th]
218
255.137966
7.304309
1.25
1.298711
0.001387
null
null
1,186.192479
161.148961
38
Polyoxymethylene
[Ce]OC[Th]
218
238.446937
7.32702
0.929
0.933459
0.001384
null
null
1,195.443319
110.913575
39
Poly(n-butyl acrylate)
[Ce]CC(C(=O)OCCCC)[Th]
219
234.962605
8.682496
1.087
1.02726
0.003253
null
null
1,129.835197
91.648437
40
Poly (1 -heptene)
[Ce]CC(CCCCC)[Th]
220
234.874526
6.864212
null
0.834624
0.001463
null
null
1,331.820622
124.20375
41
Poly(oxycarbonyl-3-methylpentamethylene)
[Ce]CCC(C)CCC(=O)O[Th]
220
264.984095
5.82418
null
1.05569
0.001955
null
null
1,117.35734
126.002126
42
Poly(2-isopropyl-1 ,4-butadiene)
[Ce]CC(C(C)C)=CC[Th]
221
242.679353
9.402977
0.927
0.912142
0.002126
null
null
1,390.167695
123.002002
43
Poly(vinyl n-butyl ether)
[Ce]CC(OCCCC)[Th]
221
278.419333
7.802022
null
0.871915
0.00206
null
null
1,346.165892
137.047722
44
Poly(1-pentene)
[Ce]CC(CCC)[Th]
223
260.385008
14.153175
0.86
0.834295
0.00221
null
null
1,333.263236
114.140805
45
Poly(1-hexene)
[Ce]CC(CCCC)[Th]
223
291.3859
15.504051
0.85
0.832354
0.002412
null
null
1,335.960542
132.570313
46
Polychloroprene
[Ce]CC=C(Cl)C[Th]
225
293.661188
5.293475
1.243
1.216631
0.001857
null
null
1,046.18269
111.748743
47
Poly(propylene sulfide)
[Ce]SC(C)C[Th]
226
320.970198
3.415403
null
1.130447
0.001715
null
null
947.231142
103.643381
48
Poly(1-butene)
[Ce]CC(CC)[Th]
228
295.376874
10.814433
0.86
0.843531
0.001582
null
null
1,310.041686
148.076589
49
Poly(2-octyl acrylate)
[Ce]CC(C(=O)OC(C)CCCCCC)[Th]
228
256.14346
3.426701
1.183
1.107463
0.001634
null
null
1,085.725868
122.89217
50
Poly(ethylene azelate)
[Ce]CCOC(=O)CCCCCCCC(=O)O[Th]
228
241.079173
14.04002
null
0.953964
0.001226
null
null
1,072.645339
59.137398
51
Poly(n-propyl acrylate)
[Ce]CC(C(=O)OCCC)[Th]
229
243.069684
6.043603
1.08
1.06026
0.002265
null
null
1,077.581493
84.829302
52
Polypropylene
[Ce]CC(C)[Th]
233
318.070134
6.763765
0.85
0.840785
0.002216
null
null
1,376.500581
177.547832
53
Poly(ethylene adipate)
[Ce]CCOC(=O)CCCCC(=O)O[Th]
233
362.930764
9.837341
1.6
1.611145
0.004306
null
null
1,398.140796
250.293928
54
Poly(vinylidene fluoride)
[Ce]CC(F)(F)[Th]
233
263.246421
2.594225
1.188
1.199368
0.002228
null
null
947.792049
89.368718
55
Poly(2-heptyl acrylate)
[Ce]CC(C(=O)OC(C)CCCCC)[Th]
235
248.021718
9.395159
null
0.96546
0.001657
null
null
1,059.322407
66.892566
56
Poly(6-methyl-1 -heptene)
[Ce]CC(CCCC(C)C)[Th]
239
262.534933
15.942295
null
0.835796
0.002215
null
null
1,222.508534
85.20893
57
Poly(2-bromo-1 ,4-butadiene)
[Ce]CC(Br)=CC[Th]
241
301.297896
7.493851
null
1.771987
0.003646
null
null
893.123746
81.128822
58
Poly[(methyl)phenylsilylenetrimethylene]
[Ce][Si](C)(C1=CC=CC=C1)CCC[Th]
243
254.673074
1.764332
1.085
1.085322
0.001807
null
null
1,126.359995
136.157928
59
Poly(ethylene sebacate)
[Ce]CCOC(=O)CCCCCCCCC(=O)O[Th]
243
290.654417
6.696844
null
0.999098
0.002256
null
null
1,122.668963
106.276295
60
Poly(isobutyl acrylate)
[Ce]CC(C(=O)OCC(C)C)[Th]
249
268.909514
5.457443
1.06
1.026507
0.002488
null
null
1,048.070808
72.255363
61
Poly(vinyl isobutyl ether)
[Ce]CC(OCC(C)C)[Th]
251
277.660757
6.912552
0.93
0.901931
0.003188
null
null
1,250.869396
84.37027
62
Poly(ethyl acrylate)
[Ce]CC(C(=O)OCC)[Th]
251
301.424399
9.601955
1.12
1.09999
0.002577
null
null
1,014.132215
77.664188
63
Poly(vinyl sec-butyl ether)
C(C)(CC)OC(C[Th])[Ce]
253
252.134088
8.988978
0.971
0.963015
0.001844
null
null
1,139.515624
97.965049
64
Poly(n-octyl methacrylate)
[Ce]CC(C)(C(=O)OCCCCCCCC)[Th]
253
272.487977
10.250159
0.92
0.912959
0.00304
null
null
1,093.308169
62.518098
65
Poly(sec-butyl acrylate)
[Ce]CC(C(=O)OC(C)CC)[Th]
253
270.09244
11.08606
1.052
1.022266
0.002291
null
null
975.226273
58.611521
66
Poly(vinyl ethyl ether)
[Ce]CC(OCC)[Th]
254
320.861319
9.171141
0.94
0.94901
0.002504
null
null
1,464.424201
156.542206
67
Perfluoropolymer 2
[Ce]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(=NC(C(F)(F)C(F)(F)OC(F)(F)F)=NC([Th])=N1)
255
345.364312
9.710753
null
1.858281
0.004957
null
null
1,245.87468
76.731688
68
Poly(vinylidene chloride)
[Ce]CC(Cl)(Cl)[Th]
256
473.340869
26.517213
1.63
1.733841
0.003095
null
null
588.999455
41.312506
69
Poly(3-pentyl acrylate)
[Ce]CC(C(=O)OC(CC)CC)[Th]
257
263.296464
8.03153
null
1.003905
0.001887
null
null
942.841291
43.784076
70
Poly(5-methyl-1-hexene)
[Ce]CC(CCC(C)C)[Th]
259
283.596651
9.941957
null
0.833445
0.002596
null
null
1,195.593678
83.465637
71
Perfluoropolymer 1
[Ce]C(F)(C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C1(=NC(C(F)(F)F)=NC([Th])=N1)
260
364.001399
6.480278
null
1.853526
0.004785
null
null
1,286.271381
68.427722
72
Poly(oxy-2,2-dichloromethyltrimethylene)
[Ce]CC(CCl)(CCl)CO[Th]
265
408.466566
12.198672
1.386
1.327613
0.003592
null
null
763.54701
62.934351
73
Poly[(4-dimethylaminophenyl)methylsilylenetrimethylene]
[Ce][Si](C)(C1=CC=C(N(C)C)C=C1)CCC[Th]
267
339.630783
10.653825
null
1.001459
0.002051
null
null
1,241.809693
134.471288
74
Poly(n-hexyl methacrylate)
[Ce]CC(C)(C(=O)OCCCCCC)[Th]
268
259.415964
12.302543
1.01
0.987942
0.002113
null
null
1,083.04706
85.585391
75
Poly(1,2-butadiene)
[Ce]CC(C=C)[Th]
269
286.545332
9.161656
0.909
0.890494
0.002534
null
null
1,291.547286
134.420096
76
Poly(vinyl isopropyl ether)
[Ce]CC(OC(C)C)[Th]
270
307.70354
15.718956
0.924
0.927469
0.003382
null
null
1,202.937382
93.322148
77
Poly(vinyl methyl sulfide)
[Ce]CC(SC)[Th]
272
288.143866
6.257504
1.175
1.300395
0.001773
null
null
838.342092
70.732806
78
Poly(ethylene succinate)
[Ce]OCCOC(=O)CCC(=O)[Th]
272
355.280621
8.2914
1.18
1.139525
0.00175
null
null
853.65321
82.132269
79
Poly(oxydiphenylsilyleneoxydimethylsilylene-1,4-phenylenedimethylsilylene)
[Ce]O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)O[Si](C)(C)C1=CC=C(C=C1)[Si](C)(C)[Th]
273
322.821493
5.609141
null
1.07631
0.002017
null
null
1,059.934164
79.499329
80
Poly(p-n-hexoxymethyl styrene)
[Ce]CC(C1=CC=C(COCCCCCC)C=C1)[Th]
278
313.225503
25.999063
null
1.058799
0.002377
null
null
1,109.571725
96.260658
81
Poly(vinyl butyrate)
[Ce]CC(OC(=O)CCC)[Th]
278
288.038621
12.636257
null
0.970379
0.002005
null
null
1,191.983494
104.684599
82
Poly(p-n-butyl styrene)
[Ce]CC(C1=CC=C(CCCC)C=C1)[Th]
279
281.498307
33.003887
null
0.950425
0.002403
null
null
1,101.758143
85.296055
83
Poly(methyl acrylate)
[Ce]CC(C(=O)OC)[Th]
281
360.828623
10.971235
1.22
1.164863
0.002204
null
null
936.412763
76.764556
84
Poly(vinyl propionate)
[Ce]CC(OC(=O)CC)[Th]
283
328.609316
14.297559
1.02
1.094098
0.002341
null
null
1,048.568426
87.331907
85
Poly(2-ethylbutyl methacrylate)
[Ce]CC(C)(C(=O)OCC(CC)CC)[Th]
284
294.43593
17.329466
1.04
0.984583
0.002872
null
null
947.485164
53.03462
86
Poly(o-n-octoxy styrene)
[Ce]CC(C1=C(OCCCCCCCC)C=CC=C1)[Th]
286
292.841611
20.57408
null
0.958984
0.00224
null
null
948.119245
44.232754
87
Poly(2-t-butyl-1,4-butadiene)
[Ce]CC(C(C)(C)C)=CC[Th]
293
369.294568
11.591723
null
0.865623
0.003384
null
null
1,125.151946
98.043323
88
Poly(n-butyl methacrylate)
[Ce]CC(C)(C(=O)OCCCC)[Th]
293
296.026245
20.271757
1.055
1.018625
0.003225
null
null
1,007.985873
75.509717
89
Poly(2-methoxyethyl methacrylate)
[Ce]CC(C)(C(=O)OCCOC)[Th]
293
334.79721
16.002659
null
1.126867
0.002571
null
null
952.463084
76.107789
90
Poly(p-n-propoxymethyl styrene)
[Ce]CC(C1=CC=C(COCCC)C=C1)[Th]
295
323.752995
23.39455
null
1.007508
0.002364
null
null
1,151.259766
98.412289
91
Poly(ethyl-p-xylylene)
[Ce]CC1=CC=C(C(CC)=C1)C[Th]
298
371.885684
16.422694
null
0.995463
0.001958
null
null
1,062.812038
112.488415
92
Poly(3,3,3-trifluoropropylene)
[Ce]CC(C(F)(F)F)[Th]
300
365.34992
8.314628
1.58
1.520077
0.004896
385.348004
11.712324
1,199.823786
89.098414
93
Poly(vinyl acetate)
[Ce]CC(OC(=O)C)[Th]
301
406.30132
12.682652
1.19
1.149828
0.003717
325.969641
10.624932
950.748114
84.027398
94
Poly(4-methyl-1-pentene)
[Ce]CC(CC(C)C)[Th]
302
330.03616
10.665252
0.838
0.824079
0.002646
484.398992
5.851263
1,135.584703
89.249999
95
Poly(vinyl formate)
[Ce]CC(OC(=O))[Th]
304
388.49875
8.087948
null
1.24575
0.002318
257.104588
7.348815
680.999709
50.221492
96
Poly(vinyl chloroacetate)
[Ce]CC(OC(=O)CCl)[Th]
304
361.66181
18.14971
1.45
1.417121
0.002669
294.393255
5.071407
696.279189
47.840439
97
Poly(neopentyl methacrylate)
[Ce]CC(C)(C(=O)OCC(C)(C)C)[Th]
306
507.577029
12.18449
0.993
0.954323
0.004041
301.188871
7.155601
889.384653
54.874483
98
Poly(n-propyl methacrylate)
[Ce]CC(C)(C(=O)OCCC)[Th]
308
336.094028
32.729725
1.08
1.039431
0.002377
375.185626
9.902074
956.394231
68.26368
99
Poly(12-aminododecanoic acid)
[Ce]NCCCCCCCCCCCC(=O)[Th]
310
285.249495
12.644836
0.99
0.958694
0.001795
463.288451
9.992818
1,165.432297
145.582012
100
Poly[di(p-tolyl)silylenetrimethylene]
[Ce][Si](C1=CC=C(C)C=C1)(C1=CC=C(C)C=C1)CCC[Th]
311
382.990191
8.054553
null
1.018509
0.001989
347.394073
5.642202
1,023.767144
85.54103