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:23
Name:octane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

Properties

BP: Boiling point [K]

ValueSource or prediction
398.85

experimental value
403.05

Model_16: Table 6A (Training set)

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

ValueSource or prediction
698.54

experimental value
699.3

Model_17: Table 6B (Training set)

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

ValueSource or prediction
39.1922

experimental value
39.1633

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.3951

experimental value
1.3947

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
569.35

experimental value
568.17

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
24.64

experimental value
24.97

Model_20: Table 6F (Training set)

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

ValueSource or prediction
21.76

experimental value
21.62

Model_21: Table 6G (Training set)

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

ValueSource or prediction
162.592

experimental value
162.245

Model_8: Table 6H (Training set)

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

ValueSource or prediction
188.7

experimental value
187.79

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
38.12

experimental value
38

Model_10: Table 6J (Training set)

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

ValueSource or prediction
41.48

experimental value
41.5

Model_11: Table 6K (Training set)

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

ValueSource or prediction
9872.22

experimental value
9866.84

Model_12: Table 6L (Training set)

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

ValueSource or prediction
208.59

experimental value
208.9

Model_13: Table 6M (Training set)

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

ValueSource or prediction
59.74

experimental value
59.95

Model_14: Table 6N (Training set)

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

ValueSource or prediction
49.82

experimental value
50.02

Model_15: Table 6O (Training set)

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