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:17
Name:2,2-dimethylpentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
352.35

experimental value
350.25

Model_16: Table 6A (Training set)

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

ValueSource or prediction
669.48

experimental value
668.67

Model_17: Table 6B (Training set)

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

ValueSource or prediction
34.6166

experimental value
34.5549

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.38

experimental value
1.3795

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
520.85

experimental value
520.63

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
28.4

experimental value
28

Model_20: Table 6F (Training set)

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

ValueSource or prediction
18.02

experimental value
17.9

Model_21: Table 6G (Training set)

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

ValueSource or prediction
148.695

experimental value
148.405

Model_8: Table 6H (Training set)

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

ValueSource or prediction
167.7

experimental value
165.96

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
29.5

experimental value
29.54

Model_10: Table 6J (Training set)

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

ValueSource or prediction
32.43

experimental value
32.3

Model_11: Table 6K (Training set)

HA: Heat of atomization at 25C [kJ/mol]

ValueSource or prediction
8716.54

experimental value
8691.57

Model_12: Table 6L (Training set)

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

ValueSource or prediction
206.37

experimental value
202.75

Model_13: Table 6M (Training set)

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

ValueSource or prediction
57.05

experimental value
56.07

Model_14: Table 6N (Training set)

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

ValueSource or prediction
49.29

experimental value
48.28

Model_15: Table 6O (Training set)

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