Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.

330 compounds | Property CN: Cetane number

ID	Name	CN	Details
5	(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-ol	41	View
6	(9Z,12Z)-octadeca-9,12-dien-1-ol	44	View
7	(9Z)-hexadec-9-en-1-ol	46	View
8	(9Z)-octadec-9-en-1-ol	51	View
33	2(R)-ethylhexan-1-ol	23.4	View
34	2(S)-ethylhexan-1-ol	23.4	View
48	butan-1-ol	17	View
55	decan-1-ol	50.3	View
59	dodecan-1-ol	59.3	View
68	ethanol	9.5	View
73	heptan-1-ol	28.75	View
77	hexadecan-1-ol	73	View
81	hexan-1-ol	24.4	View
87	methanol	3	View
92	nonan-1-ol	45.3	View
97	octadecan-1-ol	81	View
101	octan-1-ol	39	View
103	octan-3-ol	25.1	View
109	pentan-1-ol	20	View
119	propan-1-ol	12	View
125	tetradecan-1-ol	65.9	View
133	undecan-1-ol	53.2	View
142	(2E)-phenylundec-2-ene	23	View
143	(2Z)-phenylundec-2-ene	23	View
144	(3R,6R)-dimethyl-3-(beta-naphthyl)octane	18	View
145	(3R,6S)-dimethyl-3-(beta-naphthyl)octane	18	View
146	(3S,6R)-dimethyl-3-(beta-naphthyl)octane	18	View
147	(3S,6S)-dimethyl-3-(beta-naphthyl)octane	18	View
148	1-butylnaphthalene	6	View
167	1-methylnaphthalene	0	View
172	1,2-dimethylbenzene	8	View
174	1,2-diphenylethane	1	View
176	1,2,3,4-tetramethylbenzene	17	View
179	1,2,4-trimethyl-5-hexadecylbenzene	42	View
182	1,3-di(propan-2-yl)benzene	-8	View
184	1,3-diethylbenzene	9	View
186	1,3-xylene	1	View
192	1,4-dimethylbenzene	-13	View
193	1,4-dioctyltetralin	26	View
196	2-methyl-2-(beta-naphthyl)decane	18	View
197	2-methyl-2-(beta-naphthyl)hexane	10	View
198	2-methyl-2-phenylheptadecane	39	View
199	2-methyl-2-phenylpentadecane	39	View
200	2-methyl-4-isobutyl-4-phenylundecane	18	View
202	2-octylnaphthalene	18	View
206	2-tert-butylnaphthalene	3	View
208	2,6-dimethylnaphthalene	-13	View
209	2(R)-phenyloctane	33	View
210	2(R)-phenyltetradecane	49	View
211	2(R)-phenylundecane	51	View
212	2(S)-phenyloctane	33	View
213	2(S)-phenyltetradecane	49	View
214	2(S)-phenylundecane	51	View
215	3-ethyl-3-(beta-naphthyl)nonane	13	View
217	4-isopropyltoluene	2	View
218	4-methyl-4-(beta-naphthyl)heptane	9	View
219	4(R)-phenyldodecane	42	View
220	4(S)-phenyldodecane	42	View
221	5-butyl-5-phenyltetradecane	58	View
223	5-methyl-5-(beta-naphthyl)nonane	12	View
225	5(R)-phenyleicosane	39	View
226	5(S)-phenyleicosane	39	View
227	7-phenyltridecane	41	View
229	benzene	2	View
230	biphenyl	21	View
231	butyltetralin	18	View
233	diphenylmethane	11	View
236	ethylbenzene	8	View
242	isopropylbenzene	15	View
245	n-dodecylbenzene	68	View
246	n-heptylbenzene	35	View
247	n-hexylbenzene	26	View
251	nonylbenzene	50	View
253	octylbenzene	32	View
254	octyltetralin	18	View
255	octylxylene	20	View
258	pentylbenzene	9	View
259	propyltetralin	8	View
260	sec-(R)-butylbenzene	6	View
261	sec-(R)-butyltetralin	7	View
262	sec-(S)-butylbenzene	6	View
263	sec-(S)-butyltetralin	7	View
265	tert-butylbenzene	-1	View
266	tert-butyltetralin	17	View
267	tetradecylbenzene	72	View
268	tetralin	13	View
269	toluene		View
338	(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid	20.4	View
339	(9Z,12Z)-octadeca-9,12-dienoic acid	31.4	View
340	(9Z)-octadec-9-enoic acid	46.1	View
344	2-ethylhexyl (9Z)-octadec-9-enoate	88.2	View
346	2-ethylhexyl hexadecanoate	98.2	View
347	2-ethylhexyl octadecanoate	115.5	View
351	2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propyl	23	View
352	2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl	32	View
353	2,3-bis[[(9Z)-octadec-9-enoyl]oxy]propyl (9Z)-octadec-9-enoate	45	View
354	2,3-di(butanoyloxy)propyl butanoate	6.7	View
355	2,3-di(dodecanoyloxy)propyl dodecanoate	100	View
356	2,3-di(hexadecanoyloxy)propyl hexadecanoate	89	View
357	2,3-di(octadecanoyloxy)propyl octadecanoate	85	View
358	2,3-di(tetradecanoyloxy)propyl tetradecanoate	100	View
362	butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	28.6	View
363	butyl (9Z,12Z)-octadeca-9,12-dienoate	47.55	View
365	butyl (9Z)-octadec-9-enoate	60.7	View
367	butyl butanoate	17.8	View
368	butyl decanoate	54.6	View
369	butyl dodecanoate	73	View
372	butyl hexadecanoate	89.45	View
375	butyl octanoate	39.6	View
378	butyl tetradecanoate	69.4	View
381	decanoic acid	50	View
382	decyl decanoate	81	View
383	decyl dodecanoate	84	View
384	decyl ethanoate	62	View
385	decyl hexadecanoate	91	View
387	decyl pentanoate	61	View
388	decyl tetradecanoate	72	View
391	dibutyl (2Z)-but-2-enedioate	28	View
396	diethyl hexanedioate	15	View
403	dodecyl (9Z)-octadec-9-enoate	134	View
405	dodecyl dodecanoate	85	View
406	dodecyl ethanoate	77	View
407	dodecyl pentanoate	67	View
409	dodecyl tetradecanoate	74	View
421	ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	26.7	View
422	ethyl (9Z,12Z)-octadeca-9,12-dienoate	39.6	View
424	ethyl (9Z)-octadec-9-enoate	60.85	View
427	ethyl 4-oxopentanoate	0	View
430	ethyl decanoate	51.2	View
431	ethyl dodecanoate	73	View
437	ethyl hexadecanoate	86.55	View
443	ethyl octadecanoate	86	View
448	ethyl tetradecanoate	66.9	View
454	glycerol triethanoate	0	View
456	hexadecyl dodecanoate	88	View
457	hexadecyl ethanoate	86	View
458	hexadecyl pentanoate	70	View
459	hexyl (9Z)-octadec-9-enoate	102	View
460	hexyl decanoate	64	View
461	hexyl dodecanoate	74	View
463	hexyl hexadecanoate	87	View
465	hexyl tetradecanoate	72	View
466	isobutyl (9Z)-octadec-9-enoate	59.6	View
473	isobutyl hexadecanoate	83.6	View
475	isobutyl octadecanoate	99.3	View
488	isopropyl (9Z)-octadec-9-enoate	86.6	View
489	isopropyl decanoate	46.6	View
491	isopropyl hexadecanoate	82.6	View
492	isopropyl octadecanoate	96.5	View
497	methyl (2E,4E)-hexa-2,4-dienoate	6	View
516	methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	22.7	View
517	methyl (9Z,12Z)-octadeca-9,12-dienoate	42.2	View
518	methyl (9Z)-hexadec-9-enoate	51	View
519	methyl (9Z)-octadec-9-enoate	55.5	View
525	methyl decanoate	47	View
526	methyl dodecanoate	61	View
527	methyl eicosanoate	100	View
531	methyl heptanoate	33.5	View
533	methyl hexadecanoate	74.4	View
534	methyl hexanoate	21	View
538	methyl octadecanoate	81	View
539	methyl octanoate	33.6	View
544	methyl tetradecanoate	72	View
547	n-butyl octadecanoate	86.3	View
554	octadecanoic acid	61.7	View
555	octadecyl ethanoate	90	View
556	octyl (Z)-octadec-9-enoate	131	View
558	octyl dodecanoate	84	View
560	octyl hexadecanoate	107	View
562	octyl pentanoate	49	View
563	octyl tetradecanoate	71	View
581	propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	26.8	View
582	propyl (9Z,12Z)-octadeca-9,12-dienoate	42.3	View
584	propyl (9Z)-octadec-9-enoate	58.8	View
586	propyl decanoate	52.9	View
587	propyl dodecanoate	71	View
589	propyl hexadecanoate	85	View
591	propyl octadecanoate	80.4	View
593	propyl tetradecanoate	71	View
596	sec-butyl (9Z)-octadec-9-enoate	71.9	View
598	sec-butyl hexadecanoate	84.8	View
600	sec-butyl octadecanoate	97.5	View
605	tetradecyl ethanoate	81	View
607	tetradecyl pentanoate	68	View
612	1-methyl-3-dodecylcyclohexane	70	View
625	1,2,4-trimethyl-5-hexadecylcyclohexane	42	View
629	1,3,5-trimethylcyclohexane	30.5	View
635	2-methyl-2-cyclohexylpentadecane	45	View
636	2-methyl-2-decalyldecane	37	View
637	2-methyl-3(R)-cyclohexylnonane	63	View
638	2-methyl-3(S)-cyclohexylnonane	63	View
643	2(R)-cyclohexyltetradecane	57	View
644	2(S)-cyclohexyltetradecane	57	View
647	3(R)-cyclohexylhexane	36	View
648	3(R)-methyl-3-decalylnonane	18	View
649	3(S)-cyclohexylhexane	36	View
650	3(S)-methyl-3-decalylnonane	18	View
651	4-methyl-4-decalylheptane	21	View
654	5(R)-cyclohexyleicosane	66	View
655	5(S)-cyclohexyleicosane	66	View
657	bicyclohexyl	51	View
658	butylcyclohexane	46.5	View
660	butyldecalin	31	View
665	cis-decalin	38.1	View
671	cyclohexane	15	View
675	cyclooctane	22	View
683	ethylcyclohexane	45	View
691	methylcyclohexane	21	View
699	octyldecalin	31	View
704	propylcyclohexane	52	View
706	propyldecalin	35	View
707	sec-(R)butyldecalin	34	View
708	sec-(S)butyldecalin	34	View
711	tert-butyldecalin	24	View
716	trans-decalin	35.9	View
719	(11E)-(10R,13R)-dimethyldoeicos-11-ene	56	View
720	(11E)-(10R,13S)-dimethyldoeicos-11-ene	56	View
721	(11E)-(10S,13S)-dimethyldoeicos-11-ene	56	View
722	(11Z)-(10R,13R)-dimethyldoeicos-11-ene	56	View
723	(11Z)-(10R,13S)-dimethyldoeicos-11-ene	56	View
724	(11Z)-(10S,13S)-dimethyldoeicos-11-ene	56	View
731	(2E)-hept-2-ene	44	View
732	(2E)-oct-2-ene	43	View
737	(2Z)-hept-2-ene	44	View
739	(2Z)-oct-2-ene	43	View
747	(4E)-4-butyldodec-4-ene	45	View
750	(4Z)-4-butyldodec-4-ene	45	View
751	(4Z)-5-butyldodec-4-ene	45	View
754	(5E)-5-butyldodec-4-ene	45	View
755	(6E)-2,6,7-trimethyltridec-2,6-diene	24	View
756	(6Z)-2,6,7-trimethyltridec-2,6-diene	24	View
757	(8E)-(7R,10R)-dimethylhexadec-8-ene	43	View
758	(8E)-(7R,10S)-dimethylhexadec-8-ene	43	View
759	(8E)-(7S,10S)-dimethylhexadec-8-ene	43	View
760	(8E)-8-propylpentadec-8-ene	45	View
761	(8Z)-(7R,10R)-dimethylhexadec-8-ene	43	View
762	(8Z)-(7R,10S)-dimethylhexadec-8-ene	43	View
763	(8Z)-(7S,10S)-dimethylhexadec-8-ene	43	View
764	(8Z)-8-propylpentadec-8-ene	45	View
765	(9E)-9-methylheptadec-9-ene	66	View
766	(9Z)-9-methylheptadec-9-ene	66	View
780	2,2,6,6,8,8-hexamethyl-4-methylene-nonane	4.5	View
788	2,4,4-trimethylpent-1-ene	10	View
792	2,6-dimethylhept-1-ene	51	View
802	3,12-diethyltetradeca-3,11-diene	26	View
804	4-ethenylcyclohex-1-ene	35	View
805	4-methylcyclohex-1-ene	28	View
812	7-hexylpentadec-7-ene	47	View
814	7(R)-7-butyltridec-1-ene	36	View
815	7(S)-7-butyltridec-1-ene	36	View
822	dec-1-ene	59	View
823	dec-1,9-diene	40	View
824	dodec-1-ene	71	View
825	ethenylcyclohexane	38	View
826	hept-1-ene	32	View
827	hept-1-yne	22	View
830	hex-1-ene	27	View
832	hexadec-1-ene	86	View
834	non-1-ene	51	View
836	oct-1-ene	41	View
838	octadec-1-ene	90	View
842	tetradec-1-ene	79	View
844	undec-1-ene	65	View
845	(10R,13R)-dimethyldocosane	56	View
846	(10R,13S)-dimethyldocosane	56	View
847	(10S,13S)-dimethyldocosane	56	View
891	(4R,5R)-diethyloctane	20	View
892	(4R,5S)-diethyloctane	20	View
893	(4S,5S)-diethyloctane	20	View
898	(7R,8R)-diethyltetradecane	67	View
899	(7R,8R)-dimethyltetradecane	40	View
900	(7R,8S)-diethyltetradecane	67	View
901	(7R,8S)-dimethyltetradecane	40	View
902	(7S,8S)-diethyltetradecane	67	View
903	(7S,8S)-dimethyltetradecane	40	View
904	(9R,10R)-dimethyloctadecane	59	View
905	(9R,10R)-dipropyloctadecane	47	View
906	(9R,10S)-dimethyloctadecane	59	View
907	(9R,10S)-dipropyloctadecane	47	View
908	(9S,10S)-dimethyloctadecane	59	View
909	(9S,10S)-dipropyloctadecane	47	View
929	2,2-dimethylbutane	24	View
933	2,2-dimethyloctane	59	View
945	2,2,4-trimethylpentane	15	View
949	2,2,4,4,6(R),8,8-heptamethylnonane	15	View
950	2,2,4,4,6(S),8,8-heptamethylnonane	15	View
951	2,2,4,6,6-pentamethylheptane	9	View
952	2,2,5-trimethylhexane	24	View
970	2,3(R)-dimethylpentane	21	View
971	2,3(R),4,5(R),6-pentamethylheptane	9	View
972	2,3(R),4,5(S),6-pentamethylheptane	9	View
973	2,3(S)-dimethylpentane	21	View
974	2,3(S),4,5(S),6-pentamethylheptane	9	View
978	2,4-dimethylpentane	29	View
985	2,5(R)-dimethylundecane	58	View
986	2,5(S)-dimethylundecane	58	View
991	2,7-dimethyl-(4R,5R)-diethyloctane	39	View
992	2,7-dimethyl-(4R,5S)-diethyloctane	39	View
993	2,7-dimethyl-(4S,5S)-diethyloctane	39	View
997	2,9-dimethyl-5,6-diisoamyldecane	48	View
1009	3-ethyldecane	47	View
1036	3-methylpentane	30	View
1075	4-propyldecane	39	View
1100	5-butyldodecane	45	View
1101	5-butylnonane	53	View
1103	5,6-dibutyldecane	30	View
1122	7-butyltridecane	70	View
1123	7-hexylpentadecane	83	View
1132	8-propylpentadecane	48	View
1135	9-heptylheptadecane	87	View
1136	9-methylheptadecane	66	View
1139	isohexane	28	View
1142	n-butane	22	View
1143	n-decane	76	View
1144	n-dodecane	85	View
1145	n-eicosane	110	View
1146	n-heptadecane	105	View
1147	n-heptane	55	View
1148	n-hexadecane	100	View
1149	n-hexane	44	View
1150	n-nonadecane	110	View
1151	n-nonane	72	View
1152	n-octadecane	106	View
1153	n-octane	64	View
1154	n-pentadecane	96	View
1155	n-pentane	30	View
1156	n-propane	-20	View
1157	n-tetradecane	95	View
1158	n-tridecane	90	View
1159	n-undecane	81	View

Bibliography

Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy & Fuels 2011, 25, 3900–3908. https://doi.org/10.1021/ef200795j

10967/123 - QDB Compounds

QsarDB Repository

Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.

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