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:44
Name:4-methyloctane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3

Properties

BP: Boiling point [K]

ValueSource or prediction
415.55

experimental value

416.88

Model_16: Table 6A (Training set)

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

ValueSource or prediction
716.3

experimental value

715.44

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.7687

experimental value

43.7649

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4041

experimental value

1.4033

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
591.45

experimental value

589.4

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
23.06

experimental value

23.18

Model_20: Table 6F (Training set)

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

ValueSource or prediction
22.34

experimental value

22.26

Model_21: Table 6G (Training set)

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

ValueSource or prediction
178.15

experimental value

178.339

Model_8: Table 6H (Training set)

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

ValueSource or prediction
210.4

experimental value

211.4

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
39.71

experimental value

39.95

Model_10: Table 6J (Training set)

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

ValueSource or prediction
44.75

experimental value

44.71

Model_11: Table 6K (Training set)

HF: Standard heat of formation at 25C [kJ/mol]

ValueSource or prediction
235.26

experimental value

233.77

Model_13: Table 6M (Training set)

HFL: Heat of formation in liquid at 25C [kJ/mol]

ValueSource or prediction
66.82

experimental value

66.59

Model_14: Table 6N (Training set)

HFG: Heat of formation in gas at 25C [kJ/mol]

ValueSource or prediction
56.19

experimental value

55.93

Model_15: Table 6O (Training set)