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:5
Name:2-methylpropane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3

Properties

BP: Boiling point [K]

ValueSource or prediction
261.45

experimental value
252.93

Model_16: Table 6A (Training set)

CT: Critical temperature [K]

ValueSource or prediction
408.13

experimental value
404.71

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
36

experimental value
36.22

Model_20: Table 6F (Training set)

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

ValueSource or prediction
5184.56

experimental value
5200.84

Model_12: Table 6L (Training set)

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

ValueSource or prediction
134.61

experimental value
140.12

Model_13: Table 6M (Training set)

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

ValueSource or prediction
36.95

experimental value
37.9

Model_14: Table 6N (Training set)

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

ValueSource or prediction
32.15

experimental value
33

Model_15: Table 6O (Training set)

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