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:29
Name:2,4-dimethylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
382.55

experimental value
384.14

Model_16: Table 6A (Training set)

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

ValueSource or prediction
696.17

experimental value
697.76

Model_17: Table 6B (Training set)

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

ValueSource or prediction
39.13

experimental value
39.0911

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.3929

experimental value
1.3942

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
555.15

experimental value
557.94

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
25.8

experimental value
25.65

Model_20: Table 6F (Training set)

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

ValueSource or prediction
20.05

experimental value
20.15

Model_21: Table 6G (Training set)

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

ValueSource or prediction
163.093

experimental value
162.635

Model_8: Table 6H (Training set)

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

ValueSource or prediction
193.35

experimental value
189.26

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
33.76

experimental value
33.47

Model_10: Table 6J (Training set)

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

ValueSource or prediction
37.76

experimental value
37.96

Model_11: Table 6K (Training set)

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

ValueSource or prediction
9883.19

experimental value
9902.84

Model_12: Table 6L (Training set)

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

ValueSource or prediction
216.04

experimental value
217.6

Model_13: Table 6M (Training set)

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

ValueSource or prediction
61.47

experimental value
61.34

Model_14: Table 6N (Training set)

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

ValueSource or prediction
52.44

experimental value
52.46

Model_15: Table 6O (Training set)

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