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:55
Name:4-ethylheptane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-4-7-9(6-3)8-5-2/h9H,4-8H2,1-3H3

Properties

BP: Boiling point [K]

ValueSource or prediction
414.35

experimental value
418.42

Model_16: Table 6A (Training set)

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

ValueSource or prediction
722.3

experimental value
722.16

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.4907

experimental value
43.6447

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4067

experimental value
1.4056

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
591.45

experimental value
591.48

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
23.98

experimental value
23.89

Model_20: Table 6F (Training set)

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

ValueSource or prediction
22.81

experimental value
22.76

Model_21: Table 6G (Training set)

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

ValueSource or prediction
175.685

experimental value
176.691

Model_8: Table 6H (Training set)

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

ValueSource or prediction
214.3

experimental value
213.56

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
40.5

experimental value
40.43

Model_10: Table 6J (Training set)

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

ValueSource or prediction
44.81

experimental value
44.8

Model_11: Table 6K (Training set)

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