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:73
Name:2,3-dimethyl-3-ethylpentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-6-9(5,7-2)8(3)4/h8H,6-7H2,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
414.75

experimental value

417.59

Model_16: Table 6A (Training set)

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

ValueSource or prediction
750.8

experimental value

747.73

Model_17: Table 6B (Training set)

MR: Molar refraction at 20C [m^3/mol]

ValueSource or prediction
42.9542

experimental value

43.136

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4197

experimental value

1.4184

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
611.75

experimental value

609.12

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
26.94

experimental value

27.27

Model_20: Table 6F (Training set)

ST: Surface tension at 20C [dyn/cm]

ValueSource or prediction
23.87

experimental value

23.55

Model_21: Table 6G (Training set)

MV: Molar volume at 20C [cm3/mol]

ValueSource or prediction
170.093

experimental value

170.302

Model_8: Table 6H (Training set)

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

ValueSource or prediction
213.4

experimental value

211.38

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
36.61

experimental value

35.97

Model_10: Table 6J (Training set)

HV: Heat of vaporization at 25C [kJ/mol]

ValueSource or prediction
42.55

experimental value

42.59

Model_11: Table 6K (Training set)