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:22
Name:2,2,3-trimethylbutane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3

Properties

BP: Boiling point [K]

ValueSource or prediction
354.05

experimental value
352.48

Model_16: Table 6A (Training set)

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

ValueSource or prediction
685.64

experimental value
683.85

Model_17: Table 6B (Training set)

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

ValueSource or prediction
34.3736

experimental value
34.2957

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.3869

experimental value
1.3854

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
531.45

experimental value
527.71

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
29.75

experimental value
29.4

Model_20: Table 6F (Training set)

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

ValueSource or prediction
18.76

experimental value
18.44

Model_21: Table 6G (Training set)

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

ValueSource or prediction
145.191

experimental value
145.495

Model_8: Table 6H (Training set)

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

ValueSource or prediction
164.2

experimental value
165.33

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
28.28

experimental value
28.5

Model_10: Table 6J (Training set)

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

ValueSource or prediction
32.04

experimental value
31.61

Model_11: Table 6K (Training set)

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

ValueSource or prediction
8715.2

experimental value
8659.99

Model_12: Table 6L (Training set)

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

ValueSource or prediction
204.99

experimental value
200.9

Model_13: Table 6M (Training set)

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

ValueSource or prediction
56.63

experimental value
55.51

Model_14: Table 6N (Training set)

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

ValueSource or prediction
48.96

experimental value
48.04

Model_15: Table 6O (Training set)

Links to External Resources