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:96
Name:2,2,4-trimethylheptane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-6-7-9(2)8-10(3,4)5/h9H,6-8H2,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
420.85

experimental value

423.19

Model_16: Table 6A (Training set)

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

ValueSource or prediction
725.7

experimental value

727.21

Model_17: Table 6B (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4092

experimental value

1.4103

Model_18: Table 6D (Training set)

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

ValueSource or prediction
234.7

experimental value

234.86

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
41.05

experimental value

41

Model_10: Table 6J (Training set)