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:63
Name:3,3,4-trimethylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-6-8(3)9(4,5)7-2/h8H,6-7H2,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
413.65

experimental value

413.63

Model_16: Table 6A (Training set)

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

ValueSource or prediction
741.4

experimental value

740.64

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.3407

experimental value

43.2991

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4154

experimental value

1.4151

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
603.75

experimental value

603.14

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
26.45

experimental value

26.37

Model_20: Table 6F (Training set)

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

ValueSource or prediction
23.27

experimental value

23.02

Model_21: Table 6G (Training set)

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

ValueSource or prediction
172.055

experimental value

172.111

Model_8: Table 6H (Training set)

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

ValueSource or prediction
210.5

experimental value

209.8

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
35.98

experimental value

35.96

Model_10: Table 6J (Training set)

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

ValueSource or prediction
42.28

experimental value

42.38

Model_11: Table 6K (Training set)

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

ValueSource or prediction
236.22

experimental value

236.2

Model_13: Table 6M (Training set)

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

ValueSource or prediction
66.33

experimental value

66.18

Model_14: Table 6N (Training set)

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

ValueSource or prediction
56.42

experimental value

56.16

Model_15: Table 6O (Training set)