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.

134 compounds | Property HC: Heat capacity at 300K [J*K^-1*mol^-1]

IDNameHCDetails
102-methylpentane 143.01View
113-methylpentane 140.88View
122,2-dimethylbutane 142.26View
132,3-dimethylbutane 142.21View
14heptane 166View
152-methylhexane 165.4View
163-methylhexane 164.5View
172,2-dimethylpentane 167.7View
182,3-dimethylpentane 161.8View
192,4-dimethylpentane 171.7View
203,3-dimethylpentane 166.7View
213-ethylpentane 166.8View
222,2,3-trimethylbutane 164.2View
23octane 188.7View
242-methylheptane 188.2View
253-methylheptane 186.82View
264-methylheptane 188.03View
272,2-dimethylhexane 189.33View
282,3-dimethylhexane 185.18View
292,4-dimethylhexane 193.35View
302,5-dimethylhexane 186.52View
313,3-dimethylhexane 191.96View
323,4-dimethylhexane 182.72View
333-ethylhexane 190.58View
342,2,3-trimethylpentane 186.77View
352,2,4-trimethylpentane 189.45View
362,3,3-trimethylpentane 188.2View
372,3,4-trimethylpentane 192.72View
382-methyl-3-ethylpentane 193.05View
393-methyl-3-ethylpentane 189.07View
402,2,3,3-tetramethylbutane 188.28View
422-methyloctane 210.9View
433-methyloctane 209.7View
444-methyloctane 210.4View
452,2-dimethylheptane 212.4View
462,3-dimethylheptane 207.7View
472,4-dimethylheptane 217.1View
482,5-dimethylheptane 208.2View
492,6-dimethylheptane 210.4View
503,3-dimethylheptane 214View
513,4-dimethylheptane 206.8View
523,5-dimethylheptane 214.6View
534,4-dimethylheptane 217.2View
543-ethylheptane 213View
554-ethylheptane 214.3View
562,2,3-trimethylhexane 209.9View
572,2,4-trimethylhexane 210.7View
582,2,5-trimethylhexane 209.1View
592,3,3-trimethylhexane 213.3View
602,3,4-trimethylhexane 214View
612,3,5-trimethylhexane 212.5View
622,4,4-trimethylhexane 213.5View
633,3,4-trimethylhexane 210.5View
642-methyl-3-ethylhexane 216.1View
652-methyl-4-ethylhexane 219.7View
663-methyl-3-ethylhexane 214.1View
673-methyl-4-ethylhexane 215.2View
682,2,3,3-tetramethylpentane 213.34View
692,2,3,4-tetramethylpentane 208.5View
702,2,4,4-tetramethylpentane 215.77View
712,3,3,4-tetramethylpentane 219.5View
722,2-dimethyl-3-ethylpentane 205View
732,3-dimethyl-3-ethylpentane 213.4View
742,4-dimethyl-3-ethylpentane 209View
753,3-diethylpentane 217.86View
812,2-dimethyloctane 235.1View
822,3-dimethyloctane 230.5View
832,4-dimethyloctane 239.4View
842,5-dimethyloctane 231.8View
852,6-dimethyloctane 231.9View
862,7-dimethyloctane 233.2View
873,3-dimethyloctane 237.1View
883,4-dimethyloctane 229.3View
893,5-dimethyloctane 238.3View
903,6-dimethyloctane 229.6View
914,4-dimethyloctane 239.3View
924,5-dimethyloctane 230.1View
933-ethyloctane 235.8View
944-ethyloctane 236.5View
952,2,3-trimethylheptane 232.5View
962,2,4-trimethylheptane 234.7View
972,2,5-trimethylheptane 230.5View
982,2,6-trimethylheptane 234.8View
992,3,3-trimethylheptane 235.1View
1002,3,4-trimethylheptane 237.6View
1012,3,5-trimethylheptane 233.9View
1022,3,6-trimethylheptane 228.5View
1032,4,4-trimethylheptane 238.9View
1042,4,5-trimethylheptane 234.1View
1052,4,6-trimethylheptane 246.3View
1062,5,5-trimethylheptane 234.2View
1073,3,4-trimethylheptane 233.6View
1083,3,5-trimethylheptane 234.1View
1093,4,4-trimethylheptane 235.6View
1103,4,5-trimethylheptane 235.1View
1112-methyl-3-ethylheptane 238.5View
1122-methyl-4-ethylheptane 243.4View
1132-methyl-5-ethylheptane 234.3View
1143-methyl-3-ethylheptane 236.2View
1153-methyl-4-ethylheptane 236.2View
1163-methyl-5-ethylheptane 240.9View
1174-methyl-3-ethylheptane 238.6View
1184-methyl-4-ethylheptane 239.2View
1194-propylheptane 237.7View
1204-isopropylheptane 239.2View
1212,2,3,3-tetramethylhexane 238.2View
1222,2,3,4-tetramethylhexane 229.4View
1232,2,3,5-tetramethylhexane 235.8View
1242,2,4,4-tetramethylhexane 239.2View
1252,2,4,5-tetramethylhexane 229.2View
1262,2,5,5-tetramethylhexane 229.8View
1272,3,3,4-tetramethylhexane 241.5View
1282,3,3,5-tetramethylhexane 234View
1292,3,4,4-tetramethylhexane 231.8View
1302,3,4,5-tetramethylhexane 243.1View
1313,3,4,4-tetramethylhexane 238View
1322,2-dimethyl-3-ethylhexane 227.7View
1332,2-dimethyl-4-ethylhexane 236.1View
1342,3-dimethyl-3-ethylhexane 238.2View
1352,3-dimethyl-4-ethylhexane 243View
1372,4-dimethyl-4-ethylhexane 235View
1382,5-dimethyl-3-ethylhexane 240.8View
1393,3-dimethyl-4-ethylhexane 228.2View
1403,4-dimethyl-3-ethylhexane 235.5View
1413,3-diethylhexane 242.5View
1423,4-diethylhexane 246.9View
1432-methyl-3-isopropylhexane 231.8View
1442,2,3,3,4-pentamethylpentane 234.3View
1452,2,3,4,4-pentamethylpentane 234.2View
1462,2,3-trimethyl-3-ethylpentane 223.7View
1472,2,4-trimethyl-3-ethylpentane 227.3View
1482,3,4-trimethyl-3-ethylpentane 229View
1492-methyl-3,3-diethylpentane 224.8View
1502,4-dimethyl-3-isopropylpentane 234.5View

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. https://doi.org/10.1021/ci0003247

  2. Gakh, A. A.; Gakh, E. G.; Sumpter, B. G.; Noid, D. W. Neural Network-Graph Theory Approach to the Prediction of the Physical Properties of Organic Compounds. J. Chem. Inf. Model. 1994, 34, 832–839. https://doi.org/10.1021/ci00020a017