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:6
Name:pentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

Properties

BP: Boiling point [K]

ValueSource or prediction
309.25

experimental value

311.14

Model_16: Table 6A (Training set)

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

ValueSource or prediction
25.2656

experimental value

25.463

Model_7: Table 6C (Training set)

CT: Critical temperature [K]

ValueSource or prediction
469.77

experimental value

473.05

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
33.31

experimental value

33.49

Model_20: Table 6F (Training set)

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

ValueSource or prediction
16

experimental value

17.21

Model_21: Table 6G (Training set)

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

ValueSource or prediction
115.205

experimental value

115.014

Model_8: Table 6H (Training set)

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

ValueSource or prediction
26.42

experimental value

27.16

Model_11: Table 6K (Training set)

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

ValueSource or prediction
6349.91

experimental value

6368.4

Model_12: Table 6L (Training set)

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

ValueSource or prediction
146.54

experimental value

148.62

Model_13: Table 6M (Training set)

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

ValueSource or prediction
41.4

experimental value

41.83

Model_14: Table 6N (Training set)

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

ValueSource or prediction
35

experimental value

35.23

Model_15: Table 6O (Training set)

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