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:35
Name:2,2,4-trimethylpentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
372.35

experimental value
372.51

Model_16: Table 6A (Training set)

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

ValueSource or prediction
687.84

experimental value
687.62

Model_17: Table 6B (Training set)

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

ValueSource or prediction
39.2617

experimental value
39.2496

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.389

experimental value
1.3897

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
544.3

experimental value
547.51

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
25.5

experimental value
25.66

Model_20: Table 6F (Training set)

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

ValueSource or prediction
18.77

experimental value
18.84

Model_21: Table 6G (Training set)

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

ValueSource or prediction
165.083

experimental value
164.536

Model_8: Table 6H (Training set)

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

ValueSource or prediction
189.45

experimental value
189.35

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
32.55

experimental value
32.37

Model_10: Table 6J (Training set)

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

ValueSource or prediction
35.13

experimental value
35.51

Model_11: Table 6K (Training set)

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

ValueSource or prediction
9887.92

experimental value
9918.3

Model_12: Table 6L (Training set)

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

ValueSource or prediction
224.29

experimental value
227.15

Model_13: Table 6M (Training set)

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

ValueSource or prediction
61.97

experimental value
63.02

Model_14: Table 6N (Training set)

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

ValueSource or prediction
53.57

experimental value
54.68

Model_15: Table 6O (Training set)

Links to External Resources