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:7
Name:2-methylbutane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

Properties

BP: Boiling point [K]

ValueSource or prediction
300.95

experimental value

294.84

Model_16: Table 6A (Training set)

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

ValueSource or prediction
25.2923

experimental value

25.4415

Model_7: Table 6C (Training set)

CT: Critical temperature [K]

ValueSource or prediction
460.95

experimental value

457.65

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
32.9

experimental value

33.41

Model_20: Table 6F (Training set)

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

ValueSource or prediction
15

experimental value

15.6

Model_21: Table 6G (Training set)

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

ValueSource or prediction
116.426

experimental value

116.732

Model_8: Table 6H (Training set)

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

ValueSource or prediction
24.59

experimental value

25.12

Model_11: Table 6K (Training set)

HA: Heat of atomization at 25C [kJ/mol]

ValueSource or prediction
6357.95

experimental value

6355.55

Model_12: Table 6L (Training set)

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

ValueSource or prediction
154.58

experimental value

155.48

Model_13: Table 6M (Training set)

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

ValueSource or prediction
42.95

experimental value

43.04

Model_14: Table 6N (Training set)

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

ValueSource or prediction
36.92

experimental value

37.03

Model_15: Table 6O (Training set)

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