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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.

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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.

QDB archive DOI: 10.15152/QDB.122   DOWNLOAD

QsarDB content

Property BP: Boiling point [K]

Compounds: 150 | Models: 1 | Predictions: 1

Model_16: Table 6A

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 150 0.996 3.234

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

Compounds: 134 | Models: 1 | Predictions: 1

Model_17: Table 6B

Regression model (regression)

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Name Type n

R2

σ

Training set training 134 0.988 2.874

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

Compounds: 69 | Models: 1 | Predictions: 1

Model_7: Table 6C

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 69 1.000 0.065

Property RI: Refraction index at 25C

Compounds: 134 | Models: 1 | Predictions: 1

Model_18: Table 6D

Regression model (regression)

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Name Type n

R2

σ

Training set training 134 0.977 0.002

Property CT: Critical temperature [K]

Compounds: 74 | Models: 1 | Predictions: 1

Model_19: Table 6E

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 74 0.991 5.357

Property CP: Critical pressure [atm]

Compounds: 74 | Models: 1 | Predictions: 1

Model_20: Table 6F

Regression model (regression)

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Name Type n

R2

σ

Training set training 74 0.982 0.582

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

Compounds: 68 | Models: 1 | Predictions: 1

Model_21: Table 6G

Regression model (regression)

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Name Type n

R2

σ

Training set training 68 0.982 0.262

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

Compounds: 69 | Models: 1 | Predictions: 1

Model_8: Table 6H

Regression model (regression)

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Name Type n

R2

σ

Training set training 69 1.000 0.362

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

Compounds: 134 | Models: 1 | Predictions: 1

Model_9: Table 6I

Regression model (regression)

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Name Type n

R2

σ

Training set training 134 0.977 3.822

Property E: Enthalphy at 300K

Compounds: 134 | Models: 1 | Predictions: 1

Model_10: Table 6J

Regression model (regression)

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Name Type n

R2

σ

Training set training 134 0.987 0.483

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

Compounds: 69 | Models: 1 | Predictions: 1

Model_11: Table 6K

Regression model

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Name Type n Accuracy
Training set training 69 1.000

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

Compounds: 44 | Models: 1 | Predictions: 1

Model_12: Table 6L

Regression model (regression)

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Name Type n

R2

σ

Training set training 44 1.000 30.330

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

Compounds: 54 | Models: 1 | Predictions: 1

Model_13: Table 6M

Regression model (regression)

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Name Type n

R2

σ

Training set training 54 0.992 2.604

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

Compounds: 62 | Models: 1 | Predictions: 1

Model_14: Table 6N

Regression model (regression)

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Name Type n

R2

σ

Training set training 62 0.995 0.727

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

Compounds: 63 | Models: 1 | Predictions: 1

Model_15: Table 6O

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 63 0.995 0.705

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Title: 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.
Abstract: Several quantitative structure−property relationship (QSPR) models between 15 basic physical properties or thermodynamic functions of alkanes and their molecular electronegative distance vectors (MEDV) are developed. For six of the properties boiling point (BP), density (D) at 25 °C, refraction index (RI) at 25 °C, critical temperature (CT), critical pressure (CP), and surface tension (ST) at 20 °C logarithmic models are found to give better results than conventional (linear) models since the values of these properties all tend to a limit with increasing carbon chain length. All models are created using multiple linear regression (MLR). Conventional models are proposed for the remaining nine physical properties or thermodynamic functions:  molar volume (MV) at 20 °C, molar refraction (MR) at 20 °C, heat capacity (HC) at 300 K, enthalpy (E) at 300 K, heats of vaporization (HV) at 25 °C, heat of atomization (HA) at 25 °C, standard heat of formation (HF) at 25 °C, heat of formation in liquid (HFL) at 25 °C, and heat of formation in gas (HFG) at 25 °C.
URI: http://hdl.handle.net/10967/122
http://dx.doi.org/10.15152/QDB.122
Date: 2014-10-30


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