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:11
Name:3-methylpentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3

Properties

BP: Boiling point [K]

ValueSource or prediction
336.45

experimental value

332.75

Model_16: Table 6A (Training set)

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

ValueSource or prediction
659.76

experimental value

666.34

Model_17: Table 6B (Training set)

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

ValueSource or prediction
29.8016

experimental value

29.8179

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.3739

experimental value

1.3767

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
504.35

experimental value

501.57

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
30.83

experimental value

30.99

Model_20: Table 6F (Training set)

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

ValueSource or prediction
18.12

experimental value

18.04

Model_21: Table 6G (Training set)

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

ValueSource or prediction
129.717

experimental value

129.99

Model_8: Table 6H (Training set)

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

ValueSource or prediction
140.88

experimental value

143.65

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
26.32

experimental value

26.61

Model_10: Table 6J (Training set)

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

ValueSource or prediction
30.27

experimental value

29.98

Model_11: Table 6K (Training set)

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

ValueSource or prediction
7528.54

experimental value

7517.61

Model_12: Table 6L (Training set)

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

ValueSource or prediction
171.74

experimental value

171.27

Model_13: Table 6M (Training set)

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

ValueSource or prediction
48.28

experimental value

48.18

Model_14: Table 6N (Training set)

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

ValueSource or prediction
41.02

experimental value

41.08

Model_15: Table 6O (Training set)

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