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:30
Name:2,5-dimethylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
382.15

experimental value
382.54

Model_16: Table 6A (Training set)

D: Density at 25C [g/cm^3]

ValueSource or prediction
689.37

experimental value
688.2

Model_17: Table 6B (Training set)

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

ValueSource or prediction
39.2596

experimental value
39.2292

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.39

experimental value
1.3901

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
552.15

experimental value
553.02

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
25

experimental value
24.97

Model_20: Table 6F (Training set)

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

ValueSource or prediction
19.73

experimental value
19.45

Model_21: Table 6G (Training set)

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

ValueSource or prediction
164.697

experimental value
164.778

Model_8: Table 6H (Training set)

HC: Heat capacity at 300K [J*K^-1*mol^-1]

ValueSource or prediction
186.52

experimental value
189.37

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
33.39

experimental value
33.51

Model_10: Table 6J (Training set)

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

ValueSource or prediction
37.86

experimental value
37.73

Model_11: Table 6K (Training set)

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

ValueSource or prediction
9886.42

experimental value
9902.99

Model_12: Table 6L (Training set)

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

ValueSource or prediction
220.14

experimental value
221.44

Model_13: Table 6M (Training set)

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

ValueSource or prediction
62.26

experimental value
62.26

Model_14: Table 6N (Training set)

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

ValueSource or prediction
53.21

experimental value
53.4

Model_15: Table 6O (Training set)

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