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:113
Name:2-methyl-5-ethylheptane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-5-10(6-2)8-7-9(3)4/h9-10H,5-8H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
432.85

experimental value

430.84

Model_16: Table 6A (Training set)

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

ValueSource or prediction
731.8

experimental value

731.7

Model_17: Table 6B (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4111

experimental value

1.4116

Model_18: Table 6D (Training set)

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

ValueSource or prediction
234.3

experimental value

236.93

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
42.93

experimental value

42.87

Model_10: Table 6J (Training set)

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