链烷烃临界常数与分子结构拓扑相关性研究

根据拓扑学原理 ,运用图论方法 ,用计算机对链烷烃的分子结构信息进行分析处理 ,定义了一个表征分子结构信息的内聚力指数F ,并和拓扑指数W、P一道 ,应用于微观结构与物性关系的研究之中 ,与链烷烃的临界常数进行关联拟合 ,给出了相应的定量关系式。利用所得公式能够直接由分子结构信息预测链烷烃的临界常数。

Study on the reletionship between critical constant of alkanes and their molecular structures by using molecular topology

Based on the fundamental of topology, using graphic method and computer as its tool, the article here describes how to analyse and handle the information of the molecular structrue of alkanes, thus gives the definition of the cohesive index F , which is used together with the topological index W and P to study, connected imitatively with critical constant of alkanes, the relationship between the microstructure and the physical properties, and brings in the related formula of fixed quantity, by which the information of molecular structure is used to calculate the critical constant of Alkanes. WT5”HZ]