10967/122 - QDB Compounds

QsarDB Repository

Liu, S.; Cai, S.; Cao, C.; Li, Z. Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes. J. Chem. Inf. Model. 2000, 40, 6, 1337–1348.

150 compounds | Property BP: Boiling point [K]

IDNameBPDetails
1methane 109.15View
2ethane 184.55View
3propane 231.05View
4butane 272.65View
52-methylpropane 261.45View
6pentane 309.25View
72-methylbutane 300.95View
82,2-dimethylpropane 282.65View
9hexane 342.15View
102-methylpentane 333.45View
113-methylpentane 336.45View
122,2-dimethylbutane 322.85View
132,3-dimethylbutane 331.15View
14heptane 371.55View
152-methylhexane 363.15View
163-methylhexane 365.15View
172,2-dimethylpentane 352.35View
182,3-dimethylpentane 362.95View
192,4-dimethylpentane 353.65View
203,3-dimethylpentane 359.25View
213-ethylpentane 366.65View
222,2,3-trimethylbutane 354.05View
23octane 398.85View
242-methylheptane 390.75View
253-methylheptane 391.15View
264-methylheptane 390.85View
272,2-dimethylhexane 379.95View
282,3-dimethylhexane 388.75View
292,4-dimethylhexane 382.55View
302,5-dimethylhexane 382.15View
313,3-dimethylhexane 385.15View
323,4-dimethylhexane 390.85View
333-ethylhexane 391.65View
342,2,3-trimethylpentane 383.15View
352,2,4-trimethylpentane 372.35View
362,3,3-trimethylpentane 387.85View
372,3,4-trimethylpentane 386.55View
382-methyl-3-ethylpentane 388.75View
393-methyl-3-ethylpentane 391.35View
402,2,3,3-tetramethylbutane 379.65View
41nonane 423.92View
422-methyloctane 415.95View
433-methyloctane 416.95View
444-methyloctane 415.55View
452,2-dimethylheptane 405.85View
462,3-dimethylheptane 413.65View
472,4-dimethylheptane 406.65View
482,5-dimethylheptane 409.15View
492,6-dimethylheptane 408.35View
503,3-dimethylheptane 410.45View
513,4-dimethylheptane 413.25View
523,5-dimethylheptane 409.15View
534,4-dimethylheptane 408.35View
543-ethylheptane 416.15View
554-ethylheptane 414.35View
562,2,3-trimethylhexane 404.85View
572,2,4-trimethylhexane 399.65View
582,2,5-trimethylhexane 397.15View
592,3,3-trimethylhexane 410.85View
602,3,4-trimethylhexane 412.15View
612,3,5-trimethylhexane 404.45View
622,4,4-trimethylhexane 399.65View
633,3,4-trimethylhexane 413.65View
642-methyl-3-ethylhexane 411.15View
652-methyl-4-ethylhexane 406.95View
663-methyl-3-ethylhexane 413.75View
673-methyl-4-ethylhexane 413.55View
682,2,3,3-tetramethylpentane 413.42View
692,2,3,4-tetramethylpentane 406.15View
702,2,4,4-tetramethylpentane 395.85View
712,3,3,4-tetramethylpentane 414.65View
722,2-dimethyl-3-ethylpentane 406.98View
732,3-dimethyl-3-ethylpentane 414.75View
742,4-dimethyl-3-ethylpentane 409.88View
753,3-diethylpentane 419.35View
76decane 447.27View
772-methylnonane 440.15View
783-methylnonane 440.95View
794-methylnonane 438.85View
805-methylnonane 438.25View
812,2-dimethyloctane 428.15View
822,3-dimethyloctane 437.46View
832,4-dimethyloctane 426.15View
842,5-dimethyloctane 429.95View
852,6-dimethyloctane 431.69View
862,7-dimethyloctane 433.02View
873,3-dimethyloctane 434.35View
883,4-dimethyloctane 439.15View
893,5-dimethyloctane 433.15View
903,6-dimethyloctane 433.15View
914,4-dimethyloctane 430.65View
924,5-dimethyloctane 435.25View
933-ethyloctane 439.15View
944-ethyloctane 436.79View
952,2,3-trimethylheptane 431.15View
962,2,4-trimethylheptane 420.85View
972,2,5-trimethylheptane 421.15View
982,2,6-trimethylheptane 421.35View
992,3,3-trimethylheptane 433.25View
1002,3,4-trimethylheptane 436.15View
1012,3,5-trimethylheptane 430.15View
1022,3,6-trimethylheptane 428.85View
1032,4,4-trimethylheptane 426.15View
1042,4,5-trimethylheptane 430.15View
1052,4,6-trimethylheptane 417.95View
1062,5,5-trimethylheptane 425.95View
1073,3,4-trimethylheptane 437.15View
1083,3,5-trimethylheptane 428.83View
1093,4,4-trimethylheptane 437.15View
1103,4,5-trimethylheptane 437.15View
1112-methyl-3-ethylheptane 439.15View
1122-methyl-4-ethylheptane 433.15View
1132-methyl-5-ethylheptane 432.85View
1143-methyl-3-ethylheptane 436.95View
1153-methyl-4-ethylheptane 440.15View
1163-methyl-5-ethylheptane 431.45View
1174-methyl-3-ethylheptane 440.15View
1184-methyl-4-ethylheptane 440.15View
1194-propylheptane 433.15View
1204-isopropylheptane 433.15View
1212,2,3,3-tetramethylhexane 431.15View
1222,2,3,4-tetramethylhexane 428.05View
1232,2,3,5-tetramethylhexane 421.55View
1242,2,4,4-tetramethylhexane 426.45View
1252,2,4,5-tetramethylhexane 421.35View
1262,2,5,5-tetramethylhexane 410.61View
1272,3,3,4-tetramethylhexane 437.74View
1282,3,3,5-tetramethylhexane 426.15View
1292,3,4,4-tetramethylhexane 435.35View
1302,3,4,5-tetramethylhexane 434.15View
1313,3,4,4-tetramethylhexane 443.65View
1322,2-dimethyl-3-ethylhexane 432.15View
1332,2-dimethyl-4-ethylhexane 420.15View
1342,3-dimethyl-3-ethylhexane 442.15View
1352,3-dimethyl-4-ethylhexane 437.15View
1362,4-dimethyl-3-ethylhexane 437.15View
1372,4-dimethyl-4-ethylhexane 431.15View
1382,5-dimethyl-3-ethylhexane 430.15View
1393,3-dimethyl-4-ethylhexane 438.15View
1403,4-dimethyl-3-ethylhexane 443.15View
1413,3-diethylhexane 439.45View
1423,4-diethylhexane 435.15View
1432-methyl-3-isopropylhexane 436.15View
1442,2,3,3,4-pentamethylpentane 439.2View
1452,2,3,4,4-pentamethylpentane 432.44View
1462,2,3-trimethyl-3-ethylpentane 441.15View
1472,2,4-trimethyl-3-ethylpentane 428.45View
1482,3,4-trimethyl-3-ethylpentane 442.59View
1492-methyl-3,3-diethylpentane 447.15View
1502,4-dimethyl-3-isopropylpentane 430.19View

Bibliography

  1. Liu, S.; Cai, S.; Cao, C.; Li, Z. Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes. J. Chem. Inf. Model. 2000, 40, 1337–1348. http://dx.doi.org/10.1021/ci0003247

  2. Mihalic, Z.; Nikolic, S.; Trinajstic, N. Comparative study of molecular descriptors derived from the distance matrix. J. Chem. Inf. Model. 1992, 32, 28–37. http://dx.doi.org/10.1021/ci00005a005