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:53
Name:4,4-dimethylheptane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
408.35

experimental value
412.24

Model_16: Table 6A (Training set)

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

ValueSource or prediction
718.3

experimental value
721.92

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.6022

experimental value
43.668

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4053

experimental value
1.4067

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
590.95

experimental value
593.92

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
24.18

experimental value
24.52

Model_20: Table 6F (Training set)

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

ValueSource or prediction
22.01

experimental value
22.09

Model_21: Table 6G (Training set)

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

ValueSource or prediction
176.897

experimental value
177.147

Model_8: Table 6H (Training set)

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

ValueSource or prediction
217.2

experimental value
211.71

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
37.53

experimental value
37.57

Model_10: Table 6J (Training set)

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

ValueSource or prediction
42.66

experimental value
42.84

Model_11: Table 6K (Training set)

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