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:33
Name:3-ethylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3

Properties

BP: Boiling point [K]

ValueSource or prediction
391.65

experimental value
394.55

Model_16: Table 6A (Training set)

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

ValueSource or prediction
709.45

experimental value
708.67

Model_17: Table 6B (Training set)

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

ValueSource or prediction
38.9441

experimental value
38.9219

Model_7: Table 6C (Training set)

RI: Refraction index at 25C

ValueSource or prediction
1.3992

experimental value
1.3984

Model_18: Table 6D (Training set)

CT: Critical temperature [K]

ValueSource or prediction
565.15

experimental value
566.71

Model_19: Table 6E (Training set)

CP: Critical pressure [atm]

ValueSource or prediction
25.74

experimental value
26.28

Model_20: Table 6F (Training set)

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

ValueSource or prediction
21.51

experimental value
21.57

Model_21: Table 6G (Training set)

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

ValueSource or prediction
160.072

experimental value
159.994

Model_8: Table 6H (Training set)

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

ValueSource or prediction
190.58

experimental value
189.69

Model_9: Table 6I (Training set)

E: Enthalphy at 300K

ValueSource or prediction
36.07

experimental value
35.82

Model_10: Table 6J (Training set)

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

ValueSource or prediction
39.4

experimental value
39.8

Model_11: Table 6K (Training set)

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

ValueSource or prediction
9874.65

experimental value
9874.11

Model_12: Table 6L (Training set)

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

ValueSource or prediction
209.38

experimental value
208.62

Model_13: Table 6M (Training set)

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

ValueSource or prediction
59.88

experimental value
59.45

Model_14: Table 6N (Training set)

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

ValueSource or prediction
50.4

experimental value
50.09

Model_15: Table 6O (Training set)

Links to External Resources