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:68
Name:2,2,3,3-tetramethylpentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3

Properties

BP: Boiling point [K]

ValueSource or prediction
413.42

experimental value
414.4

Model_16: Table 6A (Training set)

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

ValueSource or prediction
752.97

experimental value
753.11

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.2147

experimental value
43.1791

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4214

experimental value
1.423

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
607.65

experimental value
599.02

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
27.04

experimental value
25.43

Model_20: Table 6F (Training set)

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

ValueSource or prediction
23.38

experimental value
23.42

Model_21: Table 6G (Training set)

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

ValueSource or prediction
169.495

experimental value
169.167

Model_8: Table 6H (Training set)

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

ValueSource or prediction
213.34

experimental value
211.06

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
35.86

experimental value
35.56

Model_10: Table 6J (Training set)

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

ValueSource or prediction
41

experimental value
40.95

Model_11: Table 6K (Training set)

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

ValueSource or prediction
11054.45

experimental value
11067.42

Model_12: Table 6L (Training set)

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

ValueSource or prediction
238.94

experimental value
240.29

Model_13: Table 6M (Training set)

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

ValueSource or prediction
66.54

experimental value
66.55

Model_14: Table 6N (Training set)

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

ValueSource or prediction
57.07

experimental value
57.13

Model_15: Table 6O (Training set)

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