Structure–Property Model for Predicting the Cycloalkane Octane Ratings from the Topological Characteristics of Molecules

Abstract— A nonlinear structure–property model is proposed to predict the octane ratings of alkyl-substituted isomeric hydrocarbons of a series of cycloalkanes, which are components of gasolines that are raw materials and products of isomerization, catalytic reforming, and catalytic cracking. The model relates the octane ratings of cycloaclans to the topological indices of molecular graphs: the Wiener and Randić indices, and the sum of squares of eigen values ​​of adjacency matrix. Regression multivariate models adequately describe the octane rating of cycloalkanes. The average relative error for the octane rating for a series of 22 compounds was 2.42 units for the research method and 2.12 units for the motor method. The proposed model can be used to predict the octane ratings of cycloalkanes in gasoline components.