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:16
Name:3-methylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

Properties

BP: Boiling point [K]

ValueSource or prediction
365.15

experimental value
365.29

Model_16: Table 6A (Training set)

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

ValueSource or prediction
682.88

experimental value
684.87

Model_17: Table 6B (Training set)

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

ValueSource or prediction
34.4597

experimental value
34.4159

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.3861

experimental value
1.3868

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
535.55

experimental value
535.24

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
28.1

experimental value
28.15

Model_20: Table 6F (Training set)

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

ValueSource or prediction
19.79

experimental value
19.61

Model_21: Table 6G (Training set)

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

ValueSource or prediction
145.821

experimental value
145.761

Model_8: Table 6H (Training set)

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

ValueSource or prediction
164.5

experimental value
165.66

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
30.71

experimental value
30.95

Model_10: Table 6J (Training set)

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

ValueSource or prediction
35.08

experimental value
34.84

Model_11: Table 6K (Training set)

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

ValueSource or prediction
8702.68

experimental value
8695.09

Model_12: Table 6L (Training set)

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

ValueSource or prediction
192.43

experimental value
191.58

Model_13: Table 6M (Training set)

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

ValueSource or prediction
54.35

experimental value
54.22

Model_14: Table 6N (Training set)

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

ValueSource or prediction
45.96

experimental value
45.95

Model_15: Table 6O (Training set)

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