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:71
Name:2,3,3,4-tetramethylpentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-7(2)9(5,6)8(3)4/h7-8H,1-6H3

Properties

BP: Boiling point [K]

ValueSource or prediction
414.65

experimental value
416.07

Model_16: Table 6A (Training set)

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

ValueSource or prediction
751.11

experimental value
748.26

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.2016

experimental value
43.2137

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.42

experimental value
1.4185

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
607.65

experimental value
607.79

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
26.85

experimental value
27.25

Model_20: Table 6F (Training set)

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

ValueSource or prediction
23.31

experimental value
23.29

Model_21: Table 6G (Training set)

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

ValueSource or prediction
169.928

experimental value
170.245

Model_8: Table 6H (Training set)

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

ValueSource or prediction
219.5

experimental value
208.95

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
36.23

experimental value
35.01

Model_10: Table 6J (Training set)

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

ValueSource or prediction
41.75

experimental value
41.82

Model_11: Table 6K (Training set)

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

ValueSource or prediction
11053.45

experimental value
11068.42

Model_12: Table 6L (Training set)

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

ValueSource or prediction
237.31

experimental value
236.31

Model_13: Table 6M (Training set)

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

ValueSource or prediction
66.46

experimental value
66.18

Model_14: Table 6N (Training set)

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

ValueSource or prediction
56.67

experimental value
56.45

Model_15: Table 6O (Training set)

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