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AdrianM0
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bicerano_polymers

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train · 315 rows

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