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:121
Name:2,2,3,3-tetramethylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-7-8-10(5,6)9(2,3)4/h7-8H2,1-6H3

Properties

BP: Boiling point [K]

ValueSource or prediction
431.15

experimental value
436.06

Model_16: Table 6A (Training set)

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

ValueSource or prediction
760.89

experimental value
765.55

Model_17: Table 6B (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.426

experimental value
1.43

Model_18: Table 6D (Training set)

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

ValueSource or prediction
238.2

experimental value
234.29

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
40

experimental value
39.6

Model_10: Table 6J (Training set)

HFL: Heat of formation in liquid at 25C [kJ/mol]

ValueSource or prediction
72.53

experimental value
73.04

Model_14: Table 6N (Training set)

HFG: Heat of formation in gas at 25C [kJ/mol]

ValueSource or prediction
62.08

experimental value
62.26

Model_15: Table 6O (Training set)

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