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:8
Name:2,2-dimethylpropane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C5H12/c1-5(2,3)4/h1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
282.65

experimental value
264.8

Model_16: Table 6A (Training set)

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

ValueSource or prediction
25.7243

experimental value
25.6961

Model_7: Table 6C (Training set)

CT: Critical temperature [K]

ValueSource or prediction
433.75

experimental value
411.78

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
31.57

experimental value
32.18

Model_20: Table 6F (Training set)

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

ValueSource or prediction
122.074

experimental value
121.564

Model_8: Table 6H (Training set)

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

ValueSource or prediction
21.78

experimental value
21.98

Model_11: Table 6K (Training set)

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

ValueSource or prediction
6369.46

experimental value
6332.77

Model_12: Table 6L (Training set)

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

ValueSource or prediction
168.6

experimental value
166.63

Model_13: Table 6M (Training set)

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

ValueSource or prediction
45.61

experimental value
44.88

Model_14: Table 6N (Training set)

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

ValueSource or prediction
40.27

experimental value
39.5

Model_15: Table 6O (Training set)

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