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:61
Name:2,3,5-trimethylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
404.45

experimental value

407.01

Model_16: Table 6A (Training set)

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

ValueSource or prediction
717.9

experimental value

718.99

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.6474

experimental value

43.708

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4037

experimental value

1.4056

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
582.55

experimental value

586.17

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
23.49

experimental value

24.03

Model_20: Table 6F (Training set)

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

ValueSource or prediction
21.27

experimental value

21.6

Model_21: Table 6G (Training set)

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

ValueSource or prediction
177.656

experimental value

177.402

Model_8: Table 6H (Training set)

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

ValueSource or prediction
212.5

experimental value

212.61

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
36.02

experimental value

36.29

Model_10: Table 6J (Training set)

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

ValueSource or prediction
41.42

experimental value

41.95

Model_11: Table 6K (Training set)

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

ValueSource or prediction
242.71

experimental value

240.01

Model_13: Table 6M (Training set)

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

ValueSource or prediction
67.88

experimental value

67.59

Model_14: Table 6N (Training set)

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

ValueSource or prediction
59.97

experimental value

57.91

Model_15: Table 6O (Training set)