有机化合物沸点估算的复合基团拓扑空间方法

Composite Group Topologic Space Method for Estimating Boiling Point of Organic Compound

基于传统基团划分方法进行了有机化合物分子的空间设计,用基团模指数表征基团在分子中的位置,用基团-邻接原子对增加对基团环境影响的考虑,建立了有机化合物物性估算的复合基团拓扑空间方法。提出了估算正常沸点的表达式,使用了1171种有机化合物拟合出了相应的基团和基团-邻接原子对的参数,其估算的平均相对偏差为 1.58% , 为与前期工作进行比较,故用前期工作所用的 669 种物质进行了估算,其平均相对偏差为1.29%。将本方法和常用的方法以及本工作前期提出的方法进行了比较,结果表明本方法有更高的准确度和可靠性。

Based on the traditional group division method, a space design for the molecule of organic compounds was performed, and a composition group topologic space method for estimating boiling point of organic compounds was built by using the group module index to characterize the group position and using the adjacent atom pair group to characterize the specific environment of group in the molecule. With the numerical values of relative group and group-adjacent atom pair parameters presented, the expression for estimating boiling points was proposed. The average percentage deviation of boiling points estimation for 1171 organic compounds is 1.58. An extensive comparison was made between our method, Joback proposed method and the method proposed by our preceding work, and the results show that the new method proposed has wider applicability and higher accuracy.