Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes
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- 作者：Shushen Liu ; Shaoxi Cai ; Chenzhong Cao ; and Zhiliang Li
- 刊名：Journal of Chemical Information and Modeling
- 出版年：2000
- 出版时间：November 2000
- 年：2000
- 卷：40
- 期：6
- 页码：1337 - 1348
- 全文大小：101K
- 年卷期：v.40,no.6(November 2000)
- ISSN：1549-960X
文摘
Several quantitative structure-property relationship (QSPR) models between 15 basic physical propertiesor thermodynamic functions of alkanes and their molecular electronegative distance vectors (MEDV) aredeveloped. For six of the properties-boiling point (BP), density (D) at 25 
C, refraction index (RI) at 25C, critical temperature (CT), critical pressure (CP), and surface tension (ST) at 20 C-logarithmic modelsare found to give better results than conventional (linear) models since the values of these properties alltend 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 thermodynamicfunctions: 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, standardheat 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.
C, refraction index (RI) at 25C, critical temperature (CT), critical pressure (CP), and surface tension (ST) at 20 C-logarithmic modelsare found to give better results than conventional (linear) models since the values of these properties alltend 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 thermodynamicfunctions: 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, standardheat 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.