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.

Compound

ID:92
Name:4,5-dimethyloctane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-5-7-9(3)10(4)8-6-2/h9-10H,5-8H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
435.25

experimental value

434.91

Model_16: Table 6A (Training set)

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

ValueSource or prediction
743.2

experimental value

739.18

Model_17: Table 6B (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4167

experimental value

1.4155

Model_18: Table 6D (Training set)

HC: Heat capacity at 300K [J*K^-1*mol^-1]

ValueSource or prediction
230.1

experimental value

234.89

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
41.51

experimental value

42.27

Model_10: Table 6J (Training set)