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:75
Name:3,3-diethylpentane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3

Properties

BP: Boiling point [K]

ValueSource or prediction
419.35

experimental value
421.49

Model_16: Table 6A (Training set)

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

ValueSource or prediction
749.92

experimental value
749.03

Model_17: Table 6B (Training set)

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

ValueSource or prediction
43.1134

experimental value
43.0399

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.4184

experimental value
1.4188

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
615.95

experimental value
610.51

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
26.94

experimental value
27.51

Model_20: Table 6F (Training set)

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

ValueSource or prediction
23.75

experimental value
24.1

Model_21: Table 6G (Training set)

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

ValueSource or prediction
170.185

experimental value
169.599

Model_8: Table 6H (Training set)

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

ValueSource or prediction
217.86

experimental value
215.85

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
38.37

experimental value
38.03

Model_10: Table 6J (Training set)

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

ValueSource or prediction
43.36

experimental value
43.34

Model_11: Table 6K (Training set)

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

ValueSource or prediction
11049.17

experimental value
11046.56

Model_12: Table 6L (Training set)

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

ValueSource or prediction
233.67

experimental value
231.05

Model_13: Table 6M (Training set)

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

ValueSource or prediction
65.85

experimental value
65.03

Model_14: Table 6N (Training set)

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

ValueSource or prediction
55.81

experimental value
55.12

Model_15: Table 6O (Training set)

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