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:57
Name:2,2,4-trimethylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
399.65

experimental value

400.23

Model_16: Table 6A (Training set)

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

ValueSource or prediction
711.8

experimental value

712.53

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.7638

experimental value

43.8506

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.401

experimental value

1.4024

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
574.15

experimental value

579.99

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
23.39

experimental value

23.84

Model_20: Table 6F (Training set)

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

ValueSource or prediction
20.51

experimental value

20.91

Model_21: Table 6G (Training set)

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

ValueSource or prediction
179.22

experimental value

178.878

Model_8: Table 6H (Training set)

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

ValueSource or prediction
210.7

experimental value

211.67

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
36.61

experimental value

36.6

Model_10: Table 6J (Training set)

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

ValueSource or prediction
40.57

experimental value

40.67

Model_11: Table 6K (Training set)

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

ValueSource or prediction
243.34

experimental value

245.01

Model_13: Table 6M (Training set)

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

ValueSource or prediction
67.6

experimental value

68.51

Model_14: Table 6N (Training set)

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

ValueSource or prediction
58.12

experimental value

58.95

Model_15: Table 6O (Training set)