定位分布贡献法估算有机物的沸点

Position Group Contribution Method for Estimation of Normal Boiling Point of Organic Compounds

定位分布贡献法是一个新的基团贡献模型,用于预测碳链从C2到C18的有机化合物的性质,如正常沸点等。这种方法的特点是提出了位置调整的功能。该方法能够较好的区别顺式、反式结构异构体。运用该方法计算了一些化合物的正常沸点,并和Joback方法、Constantinou-Gani方法就平均绝对误差、平均相对误差等方面作对比,得出该方法具有不仅更加准确,而且更加简单、稳定的优点。

Position group contribution method is proposed as a new model for the estimation of basic properties of organic compounds involving a carbon chain from C2 to C18.The characteristic of this method is the use of position distribution function.It could distinguish most of isomers that included cis-or trans-structure from organic compounds.The basic properties （ normal boiling） of some organic compounds by using the new method.The results were compared with those by the most commonly used estimating the method of Joback and the method of Constantinou-Gani.This new position contribution group method was not only much more accurate but also had the advantages of simplicity and stability.