一种用拓扑指数和基团组成预测烷烃辛烷值的方法

A NEW PREDICTION METHOD FOR ANTIKNOCK OF ALKANES WITH TOPOLOGICAL INDICES AND GROUP COMPOSITION

提出了一种采用基团组成和拓扑指数分别描述分子的化学组成和结构信息，进而预测烷烃辛烷值的方法。分子中甲基（—ＣＨ３）、亚甲基（—ＣＨ２—）和次甲基（ＣＨ）的数目作为表征分子化学组成的参量，拓扑指数Ｗ，Ｊ，１χ，２χｐ和中心拓扑指数ＣＤ作为表征分子化学结构的参量。为更突出地表达分子间的结构差异，定义了对比拓扑指数，即烷烃分子的拓扑指数与同碳数正构烷烃的拓扑指数之比。应用该方法分别对烷烃的马达法辛烷值ＭＯＮ和研究法辛烷值ＲＯＮ进行关联，获得了相关性良好的线性关系式（相关系数分别为０．９８９１和０．９８６５）。结果表明，该方法有助于理解烷烃抗爆性能的结构－性能关系。

A new prediction method for octane number of acyclic alkanes is proposed.The numbers of groups(methyl,methylene,methylidyne)and topological indicse W,J, 1χ , 2χ p and CD are employed to discribe the chemical composition and chemical structure,respectively.In order to indicate the difference in the molecular structures,the reduced topological index is defined,which is the ratio of the topological index of a molecule and that of the normal alkane with the same carbon number.A good linear relationship between the literature and calculated values of MON and RON is obtained (the correlation coefficients are 0 9891 and 0 9865,respectively).The correlation results show that the method is valuable in understanding the structure performance relationship for the antiknock of acyclic alkanes.