估算有机物正常沸点的基团贡献法的研究进展

Research Progress of Group-contribution Methods for Estimating Normal Boiling Point of Organic Compounds

有机物的正常沸点是重要的物性数据之一。尽管文献中有很多化合物正常沸点的实验值,但一些物质的正常沸点不能由实验获得,可以通过建立数学模型来估算缺少的有机物正常沸点,其中基团贡献法是人们获得正常沸点的最重要研究方法。本文对估算有机物正常沸点的基团贡献法进行了综述。主要介绍了Joback法、C-G法、许文法、定位分布贡献法、元素和化学键法等方法的原理、优缺点及应用范围;并对这些方法进行简单的比较;最后指出了有机物正常沸点的基团贡献法的发展趋势。

Normal boiling points are one of the most important properties for organic compounds. Although there are many experimental values of the normal boiling point of organic compounds in the literature, but there are a few normal boiling point of the material cannot be obtained by experiment. We can obtain the normal boiling points by establishing the mathematical model, the group contribution method is the most important research methods to obtain the normal boiling point. A variety of group - contribution methods for estimating normal boiling point of organic compounds have been summarized. It has discussed the principles, advantages and disadvantages, application ranges of Joback method, C - G method, Xu - Wen method, position group contribution method, elements and bonds. The difference of these methods and the development trend of the methods for estimating normal boiling point of organic compounds was discussed.