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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 method to predict the octane number of alkanes by using chemical composition and structure information of the molecular composition and topological index is proposed respectively. The numbers of methyl (-CH3), methylene (-CH2-) and methine (CH) in the molecule are used as parameters to characterize the molecular chemical composition. The topological indices W, J, 1χ, 2χp and the center topological index CD Molecular chemical structure parameters. In order to more clearly express the structural differences between molecules, a contrastive topological index is defined, that is, the ratio of the topological index of alkane molecules to the topological index of the same carbon number n-alkanes. Using this method, the correlation between the motor octane number MON and the research octane number RON of alkanes was obtained respectively, and a good linear correlation was obtained (the correlation coefficients were 0.9891 and 0.9865 respectively). The results show that this method is helpful to understand the structure-property relationship of alkane antiknock performance.