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:26
Name:4-methylheptane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3

Properties

BP: Boiling point [K]

ValueSource or prediction
390.85

experimental value
393.21

Model_16: Table 6A (Training set)

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

ValueSource or prediction
700.71

experimental value
701.15

Model_17: Table 6B (Training set)

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

ValueSource or prediction
39.1174

experimental value
39.0708

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.3955

experimental value
1.3955

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
563.15

experimental value
564.39

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
25.6

experimental value
25.58

Model_20: Table 6F (Training set)

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

ValueSource or prediction
21

experimental value
21

Model_21: Table 6G (Training set)

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

ValueSource or prediction
162.105

experimental value
161.932

Model_8: Table 6H (Training set)

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

ValueSource or prediction
188.03

experimental value
188.35

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
35.06

experimental value
35.38

Model_10: Table 6J (Training set)

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

ValueSource or prediction
39.67

experimental value
39.77

Model_11: Table 6K (Training set)

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

ValueSource or prediction
9875.87

experimental value
9881.9

Model_12: Table 6L (Training set)

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

ValueSource or prediction
212.23

experimental value
212.54

Model_13: Table 6M (Training set)

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

ValueSource or prediction
60.17

experimental value
60.36

Model_14: Table 6N (Training set)

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

ValueSource or prediction
50.69

experimental value
50.88

Model_15: Table 6O (Training set)

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