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:94
Name:4-ethyloctane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-4-7-9-10(6-3)8-5-2/h10H,4-9H2,1-3H3

Properties

BP: Boiling point [K]

ValueSource or prediction
436.79

experimental value

438.36

Model_16: Table 6A (Training set)

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

ValueSource or prediction
734.3

experimental value

734.22

Model_17: Table 6B (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4131

experimental value

1.4122

Model_18: Table 6D (Training set)

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

ValueSource or prediction
236.5

experimental value

237.3

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
45.1

experimental value

45.1

Model_10: Table 6J (Training set)