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:72
Name:2,2-dimethyl-3-ethylpentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-6-8(7-2)9(3,4)5/h8H,6-7H2,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
406.98

experimental value

410.83

Model_16: Table 6A (Training set)

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

ValueSource or prediction
731

experimental value

733.87

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.4571

experimental value

43.4492

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4101

experimental value

1.4114

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
595.75

experimental value

596.04

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
25.96

experimental value

25.75

Model_20: Table 6F (Training set)

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

ValueSource or prediction
22.38

experimental value

22.59

Model_21: Table 6G (Training set)

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

ValueSource or prediction
174.537

experimental value

173.772

Model_8: Table 6H (Training set)

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

ValueSource or prediction
205

experimental value

210.69

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
36.15

experimental value

36.68

Model_10: Table 6J (Training set)

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

ValueSource or prediction
42.02

experimental value

42.08

Model_11: Table 6K (Training set)

HF: Standard heat of formation at 25C [kJ/mol]

ValueSource or prediction
231.82

experimental value

236.88

Model_13: Table 6M (Training set)

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

ValueSource or prediction
65.18

experimental value

66.36

Model_14: Table 6N (Training set)

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

ValueSource or prediction
55.37

experimental value

56.37

Model_15: Table 6O (Training set)

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