分子的拓扑与饱和链烷烃的临界体积

Molecular Topology and Critical Volume for Paraffins

用图论的方法研究了饱和链烷烃的临界体积与分子结构间的关系，发现临界体积随结构的变化与Ｗｉｅｎｅｒ指数和极性数密切相关，从而建立了它们间的关系式。据此能由饱和链烷烃的分子结构预测其临界体积。对Ｃ＿４～Ｃ＿９４２个异构烷烃的检验结果表明，计算值与实验值的平均相对偏差为１．７６％，可与Ｐｅｒｒｙ和Ｗｈｉｔｅ提出的方法相比拟。

The relationship between the critical volume of paraffins and their molecularstructure is studied by graph theory.It is fond that the variation of critical volume with thestructure is closely related with the topoiogical indices-Wiener number and polarity num-ber.A correlation is therefore obtained which can predict the critical volume of isomeric alka-nes according to their molecular structure.The results of testing indicate that the average rel-ative deviation between the calculated values and experimental values is 1.76%for forty twoisomeric alkanes.from C_4 to C_9.The estimated accuracy of this method is comparable withthat of Perry-White’s method.