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本文根据分子结构的特点,从分子间力的角度系统探讨了烷烃同分异构体298K气化热与其分子结构间的关系,提出了一种探讨结构性能关系的新方法——结构信息法,并得到一个烷烃同分异构体298K气化热与其分子结构之间的定量关系。应用本文定量关系对138种烷烃同分异构体298K气化热的计算结果表明,计算值接近实验值,计算结果的平均绝对误差为0.152(KCal/mol)、平均相对误差为1.4％,计算误差小于文献方法的计算误差。
According to the characteristics of molecular structure, the relationship between the vaporization heat of alkane isomer 298K and its molecular structure was systematically investigated from the perspective of intermolecular force. A new method to explore the relationship between structural properties was proposed, namely structure information method, The quantitative relationship between the heat of vaporization of one alkane isomer 298K and its molecular structure was obtained. The quantitative relationship of 138 alkanes isomers of 298K heat of calculation results show that the calculated value close to the experimental value, the calculated average absolute error of 0.152 (KCal / mol), the average relative error of 1.4%, calculated The error is less than the calculation error of the literature method.