Datasets:
AdrianM0
/
bicerano_polymers

Dataset card Data Studio Files
xet
Community
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
301
Polyimide 11
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))C(=O)C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(C=C1)[Th]
606
838.251125
51.855507
null
1.288396
0.005515
104.31479
3.602954
308.953869
57.848135
302
Poly(quinoxaline-2,7-diylsulfonylquinoxaline-7,2-diyl-1,4-phenylene)
[Ce]C1=CN=C2C=CC(=CC2=N1)S(=O)C1=CC=C2N=CC(=NC2=C1)C1=CC=C(C=C1)[Th]
615
848.573451
13.213831
null
1.251302
0.00346
119.54609
4.98181
344.877626
47.52967
303
Polyetherimide 12
[Ce]N1C(=O)C2=CC=C(C=C2C1(=O))OC1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(C=C1)[Th]
615
811.169327
16.770915
null
1.298027
0.004197
114.055627
2.883777
369.378434
69.827483
304
Polyquinoline 10
[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([Th])C=C3)C=CC2=N1
618
646.781933
8.149724
null
1.094875
0.004833
174.346969
8.800611
696.676463
64.876725
305
Polyquinoline 4
[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=C(OC4=CC=C([Th])C=C4)C=C3)C=C2)=C1C1=CC=CC=C1
618
703.482943
18.457242
null
1.052767
0.004925
176.631457
10.479181
608.365693
74.713709
306
Polyquinoline 8
[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(C=C3)C3=CC=C([Th])C=C3)C=CC2=N1
624
713.102258
15.129121
null
1.043058
0.00705
161.102431
9.970276
683.388589
107.061023
307
Polytricyclic 1
[Ce]C1=CN=C2C=C3N=CC(=NC3=CC2=N1)C1=CC=C(C=C1)OC1=CC=C(C=C1)[Th]
626
788.924943
33.880535
null
1.222972
0.005078
138.903461
6.494783
408.847279
74.554925
308
Poly(3-phenylquinoxaline-2,7-diyl-3-phenylquinoxaline-7,2-diyl-1,4-phenylene)
[Ce]C1=C(N=C2C=CC(=CC2=N1)C1=CC=C2N=C(C3=CC=CC=C3)C(=NC2=C1)C1=CC=C([Th])C=C1)C1=CC=CC=C1
645
812.785457
42.946897
null
1.085252
0.006385
149.457351
5.568418
371.429184
13.667518
309
Poly(quinoxaline-2,7-diylquinoxaline-7,2-diyl-1,4-phenylene)
[Ce]C1=CN=C2C=CC(=CC2=N1)C1=CC=C2N=CC(=NC2=C1)C1=CC=C(C=C1)[Th]
649
850.55074
34.135561
null
1.177837
0.005168
126.180937
4.115487
354.572514
45.187101
310
Polyphenolphthalein 4
[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)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(C=C1)NC(=O)[Th]
658
850.079296
27.07074
null
1.197651
0.006168
132.798488
5.581542
429.698494
70.017261
311
Polytricyclic 2
[Ce]C3=C(N=C2C=C1N=C(C(=NC1=CC2=N3)C4=CC=C(C=C4)[Th])C5=CC=CC=C5)C6=CC=CC=C6
668
951.079114
48.581516
null
1.099512
0.005172
159.737211
8.866477
404.414213
63.983409
312
Polytricyclic 3
[Ce]C3=C(N=C2C=C1N=C(C(=NC1=CC2=N3)C4=CC(=CC=C4)[Th])C5=CC=CC=C5)C6=CC=CC=C6
668
693.39276
37.134412
null
1.077136
0.007599
154.534402
12.803652
387.576016
47.476861
313
Poly[N,N'-(p,p'-oxydiphenylene)pyromellitimide]
[Ce]C1=CC=C(C=C1)N5C(=O)C4=CC2=C(C(N(C2=O)C3=CC=C(C=C3)O[Th])=O)C=C4C5=O
672
817.214394
38.990255
null
1.285289
0.007673
126.393261
6.003993
300.676278
30.884563
314
Polyphenolphthalein 5
[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)C1(NC(=O)C2=CC=CC=C12)C1=CC=C(C=C1)NC(=O)[Th]
673
842.113227
38.10397
null
1.190463
0.005057
130.65508
8.205917
438.386019
92.414035
315
Poly[N,N'-(p,p'-carbonyldiphenylene)pyromellitimide]
[Ce]C1=CC=C(C=C1)N5C(=O)C4=CC2=C(C(N(C2=O)C3=CC=C(C=C3)C([Th])=O)=O)C=C4C5=O
685
782.977843
11.792116
null
1.268013
0.006798
111.482811
5.685875
268.20081
22.172926