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:109
Name:3,4,4-trimethylheptane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-6-8-10(4,5)9(3)7-2/h9H,6-8H2,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
437.15

experimental value

435.17

Model_16: Table 6A (Training set)

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

ValueSource or prediction
753.5

experimental value

753.38

Model_17: Table 6B (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4235

experimental value

1.4222

Model_18: Table 6D (Training set)

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

ValueSource or prediction
235.6

experimental value

233.38

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
40.08

experimental value

40.15

Model_10: Table 6J (Training set)