10967/122 - QDB Compounds

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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:81
Name:2,2-dimethyloctane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-5-6-7-8-9-10(2,3)4/h5-9H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
428.15

experimental value

428.37

Model_16: Table 6A (Training set)

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

ValueSource or prediction
720.8

experimental value

718.97

Model_17: Table 6B (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.406

experimental value

1.4066

Model_18: Table 6D (Training set)

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

ValueSource or prediction
235.1

experimental value

233.95

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
43.43

experimental value

43.11

Model_10: Table 6J (Training set)

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