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:9
Name:hexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

Properties

BP: Boiling point [K]

ValueSource or prediction
342.15

experimental value
346.57

Model_16: Table 6A (Training set)

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

ValueSource or prediction
29.9066

experimental value
29.9767

Model_7: Table 6C (Training set)

CT: Critical temperature [K]

ValueSource or prediction
507.85

experimental value
509.22

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
29.92

experimental value
30.38

Model_20: Table 6F (Training set)

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

ValueSource or prediction
18.42

experimental value
18.84

Model_21: Table 6G (Training set)

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

ValueSource or prediction
130.688

experimental value
130.391

Model_8: Table 6H (Training set)

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

ValueSource or prediction
31.55

experimental value
31.88

Model_11: Table 6K (Training set)

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

ValueSource or prediction
7524.1

experimental value
7525.61

Model_12: Table 6L (Training set)

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

ValueSource or prediction
167.3

experimental value
168.12

Model_13: Table 6M (Training set)

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

ValueSource or prediction
47.52

experimental value
47.78

Model_14: Table 6N (Training set)

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

ValueSource or prediction
39.96

experimental value
40.09

Model_15: Table 6O (Training set)

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