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:40
Name:2,2,3,3-tetramethylbutane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3

Properties

BP: Boiling point [K]

ValueSource or prediction
379.65

experimental value
383.67

Model_16: Table 6A (Training set)

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

ValueSource or prediction
721.7

experimental value
724.17

Model_17: Table 6B (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4057

experimental value
1.4078

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
543.95

experimental value
556.84

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
24.5

experimental value
26.35

Model_20: Table 6F (Training set)

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

ValueSource or prediction
188.28

experimental value
188.7

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
31.84

experimental value
32.28

Model_10: Table 6J (Training set)

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

ValueSource or prediction
9889.68

experimental value
9848.89

Model_12: Table 6L (Training set)

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

ValueSource or prediction
226.05

experimental value
222.42

Model_13: Table 6M (Training set)

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

ValueSource or prediction
62.4

experimental value
61.22

Model_14: Table 6N (Training set)

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

ValueSource or prediction
53.99

experimental value
53.12

Model_15: Table 6O (Training set)

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