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 D: Density at 25C [g/cm^3]

IDNameDDetails
102-methylpentane 648.52View
113-methylpentane 659.76View
122,2-dimethylbutane 644.46View
132,3-dimethylbutane 657.02View
14heptane 679.5View
152-methylhexane 674.34View
163-methylhexane 682.88View
172,2-dimethylpentane 669.48View
182,3-dimethylpentane 690.81View
192,4-dimethylpentane 668.23View
203,3-dimethylpentane 689.16View
213-ethylpentane 693.92View
222,2,3-trimethylbutane 685.64View
23octane 698.54View
242-methylheptane 693.87View
253-methylheptane 701.73View
264-methylheptane 700.71View
272,2-dimethylhexane 691.11View
282,3-dimethylhexane 708.16View
292,4-dimethylhexane 696.17View
302,5-dimethylhexane 689.37View
313,3-dimethylhexane 705.95View
323,4-dimethylhexane 715.15View
333-ethylhexane 709.45View
342,2,3-trimethylpentane 712.03View
352,2,4-trimethylpentane 687.84View
362,3,3-trimethylpentane 722.3View
372,3,4-trimethylpentane 715.09View
382-methyl-3-ethylpentane 715.2View
393-methyl-3-ethylpentane 723.54View
402,2,3,3-tetramethylbutane 721.7View
422-methyloctane 709.6View
433-methyloctane 716.7View
444-methyloctane 716.3View
452,2-dimethylheptane 706.6View
462,3-dimethylheptane 722View
472,4-dimethylheptane 711.5View
482,5-dimethylheptane 713.6View
492,6-dimethylheptane 704.5View
503,3-dimethylheptane 721.6View
513,4-dimethylheptane 727.5View
523,5-dimethylheptane 716.6View
534,4-dimethylheptane 718.3View
543-ethylheptane 722.5View
554-ethylheptane 722.3View
562,2,3-trimethylhexane 725.7View
572,2,4-trimethylhexane 711.8View
582,2,5-trimethylhexane 703.2View
592,3,3-trimethylhexane 733.5View
602,3,4-trimethylhexane 735.1View
612,3,5-trimethylhexane 717.9View
622,4,4-trimethylhexane 720.05View
633,3,4-trimethylhexane 741.4View
642-methyl-3-ethylhexane 729View
652-methyl-4-ethylhexane 724.2View
663-methyl-3-ethylhexane 736View
673-methyl-4-ethylhexane 738View
682,2,3,3-tetramethylpentane 752.97View
692,2,3,4-tetramethylpentane 735.22View
702,2,4,4-tetramethylpentane 715.61View
712,3,3,4-tetramethylpentane 751.11View
722,2-dimethyl-3-ethylpentane 731View
732,3-dimethyl-3-ethylpentane 750.8View
742,4-dimethyl-3-ethylpentane 734.1View
753,3-diethylpentane 749.92View
812,2-dimethyloctane 720.8View
822,3-dimethyloctane 734.4View
832,4-dimethyloctane 722.6View
842,5-dimethyloctane 726.4View
852,6-dimethyloctane 723.6View
862,7-dimethyloctane 720.2View
873,3-dimethyloctane 735.1View
883,4-dimethyloctane 741.8View
893,5-dimethyloctane 732.9View
903,6-dimethyloctane 732.9View
914,4-dimethyloctane 731.2View
924,5-dimethyloctane 743.2View
933-ethyloctane 735.9View
944-ethyloctane 734.3View
952,2,3-trimethylheptane 738.5View
962,2,4-trimethylheptane 725.7View
972,2,5-trimethylheptane 728.1View
982,2,6-trimethylheptane 723.8View
992,3,3-trimethylheptane 748.8View
1002,3,4-trimethylheptane 748.5View
1012,3,5-trimethylheptane 745.1View
1022,3,6-trimethylheptane 734.7View
1032,4,4-trimethylheptane 734.6View
1042,4,5-trimethylheptane 737.3View
1052,4,6-trimethylheptane 719View
1062,5,5-trimethylheptane 736.2View
1073,3,4-trimethylheptane 752.7View
1083,3,5-trimethylheptane 739View
1093,4,4-trimethylheptane 753.5View
1103,4,5-trimethylheptane 751.9View
1112-methyl-3-ethylheptane 739.8View
1122-methyl-4-ethylheptane 732.2View
1132-methyl-5-ethylheptane 731.8View
1143-methyl-3-ethylheptane 746.3View
1153-methyl-4-ethylheptane 746.6View
1163-methyl-5-ethylheptane 736.8View
1174-methyl-3-ethylheptane 746.8View
1184-methyl-4-ethylheptane 747.2View
1194-propylheptane 732.1View
1204-isopropylheptane 735.4View
1212,2,3,3-tetramethylhexane 760.89View
1222,2,3,4-tetramethylhexane 751.3View
1232,2,3,5-tetramethylhexane 733.6View
1242,2,4,4-tetramethylhexane 742.4View
1252,2,4,5-tetramethylhexane 731.6View
1262,2,5,5-tetramethylhexane 714.8View
1272,3,3,4-tetramethylhexane 765.6View
1282,3,3,5-tetramethylhexane 744.9View
1292,3,4,4-tetramethylhexane 758.6View
1302,3,4,5-tetramethylhexane 745.6View
1313,3,4,4-tetramethylhexane 778.9View
1322,2-dimethyl-3-ethylhexane 744.7View
1332,2-dimethyl-4-ethylhexane 730.2View
1342,3-dimethyl-3-ethylhexane 759.9View
1352,3-dimethyl-4-ethylhexane 751.6View
1372,4-dimethyl-4-ethylhexane 751.4View
1382,5-dimethyl-3-ethylhexane 736.8View
1393,3-dimethyl-4-ethylhexane 759.8View
1403,4-dimethyl-3-ethylhexane 759.6View
1413,3-diethylhexane 757.5View
1423,4-diethylhexane 747.2View
1432-methyl-3-isopropylhexane 743.6View
1442,2,3,3,4-pentamethylpentane 776.75View
1452,2,3,4,4-pentamethylpentane 763.61View
1462,2,3-trimethyl-3-ethylpentane 778View
1472,2,4-trimethyl-3-ethylpentane 753.1View
1482,3,4-trimethyl-3-ethylpentane 773.5View
1492-methyl-3,3-diethylpentane 775.5View
1502,4-dimethyl-3-isopropylpentane 754.57View

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. 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. http://dx.doi.org/10.1021/ci00020a017