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:138
Name:2,5-dimethyl-3-ethylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-6-10(9(4)5)7-8(2)3/h8-10H,6-7H2,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
430.15

experimental value

429.8

Model_16: Table 6A (Training set)

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

ValueSource or prediction
736.8

experimental value

738.91

Model_17: Table 6B (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4232

experimental value

1.4153

Model_18: Table 6D (Training set)

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

ValueSource or prediction
240.8

experimental value

237.47

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
41.34

experimental value

40.97

Model_10: Table 6J (Training set)