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:49
Name:2,6-dimethylheptane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
408.35

experimental value
407.41

Model_16: Table 6A (Training set)

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

ValueSource or prediction
704.5

experimental value
703.59

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.9258

experimental value
43.9075

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.3985

experimental value
1.3984

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
579.15

experimental value
579.31

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
23.7

experimental value
22.6

Model_20: Table 6F (Training set)

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

ValueSource or prediction
20.83

experimental value
20.82

Model_21: Table 6G (Training set)

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

ValueSource or prediction
180.914

experimental value
181.078

Model_8: Table 6H (Training set)

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

ValueSource or prediction
210.4

experimental value
211.98

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
37.99

experimental value
38.01

Model_10: Table 6J (Training set)

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

ValueSource or prediction
42.82

experimental value
42.6

Model_11: Table 6K (Training set)

Links to External Resources