饱和烷烃常沸点蒸发熵与分子结构的拓扑相关性研究

Vaporization Entropy at Nomal Boiling Points of Alkans and Molecular Topology

以图论法为基础，从分子的拓扑结构入手，定义了一个表征分子内聚力的拓扑指数Ｆ，并和拓扑指数Ｗ、Ｐ一同运用于微观结构与物性关系的研究之中，提出了一个预测饱和烷烃常沸点蒸发熵的计算公式．用该式对５７种饱和烷烃沸点预测的结果，与文献值相比较，总的相对误差仅为０．４２％．

Based on the molecular topology, this paper intemis to define the topological index F,which shows the cohesive force of the molecular, and use it together with the other topological index W and P to study the relationship between the microstructures and the physical properties of the molecular.A more accurate fomula set up to predicate the vaporization entropy at nomal boiling points of 57 alkanes and the mean relative deviation is only 0.42% in agreement with the reported data in the literatures.