自相关拓扑指数预测烷烃辛烷值的研究

Study on a Prediction Method for Octane Number of Acyclic Alkane by Autocorrelation Topological Index

应用拓扑指数的方法来研究化学物质的结构与性能之间的关系越来越受到人们的关注。简要介绍了一种自相关拓扑指数的基本原理及计算方法 ,提出了预测烷烃辛烷值的方法。应用该方法对烷烃的自相关拓扑指数与它对应的马达法辛烷值MON进行了关联 ,获得了良好的线性关系式。该结果有助于理解烷烃的结构与抗爆性能的关系。

More and more attention is paid to study on the relation between the chemical substance structure and properties with the method of topological index.The principle and calculating method of autocorrelation topological index is introduced in brief and a prediction approach for octane number of acyclic alkanes is proposed. A good linear relationship between values of MON from literature and from calculation is obtained. The results are valuable in understanding the structure-performance relationship for the antiknock of acyclic alkanes.