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:65
Name:2-methyl-4-ethylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-5-9(6-2)7-8(3)4/h8-9H,5-7H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
406.95

experimental value

410.51

Model_16: Table 6A (Training set)

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

ValueSource or prediction
724.2

experimental value

720.1

Model_17: Table 6B (Training set)

MR: Molar refraction at 20C [m^3/mol]

ValueSource or prediction
43.6472

experimental value

43.6749

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4054

experimental value

1.4051

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
603.45

experimental value

586.74

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
25.56

experimental value

23.94

Model_20: Table 6F (Training set)

ST: Surface tension at 20C [dyn/cm]

ValueSource or prediction
21.77

experimental value

22.04

Model_21: Table 6G (Training set)

MV: Molar volume at 20C [cm3/mol]

ValueSource or prediction
177.386

experimental value

177.199

Model_8: Table 6H (Training set)

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

ValueSource or prediction
219.7

experimental value

213.64

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
39.25

experimental value

38.29

Model_10: Table 6J (Training set)

HV: Heat of vaporization at 25C [kJ/mol]

ValueSource or prediction
42.98

experimental value

43.02

Model_11: Table 6K (Training set)