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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.

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

  1. 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. http://dx.doi.org/10.1021/ef200795j