QSPR MODEL FOR PREDICTING FLASH POINTS OF ALKANES FROM TOPOLOGICAL CHARACTERISTICS OF MOLECULES
Abstract
A multidimensional Quantitative Structure-Property Relationship (QSPR) model is proposed for predicting the flash points of alkanes. The objects of the study were 48 hydrocarbons of a number of alkanes. The selection in the base and test samples was made randomly using a computer database of physical and chemical properties and reference books. The model connects the flash point and descriptors - the topological characteristics of molecular graphs, namely the Wiener index, Randich index and the number of electrons, which in turn reflect the main structural and chemical factors and affect the flash point. The topological parameters of the model reflect the length and branching of the carbon skeleton, and also characterize the influence of hydrogen atoms in the molecule. The adequacy of the models is confirmed by statistical data processing, so the coefficient of determination of the model is 0.998. To characterize the quality of the QSPR model, the multiple correlation coefficient r = 0.999 was calculated, which confirms the strong relationship between the proposed topological characteristics of hydrocarbon molecules and their flash points. To assess the statistical reliability of the model, a correlation correction was calculated and used. The maximum absolute and relative errors for the test sample of flash temperatures are 7.09 K and 3.1%, respectively. A statistical indicator that makes it possible to judge the adequacy of the predicted values, their correspondence to the reference data, is the standard error of regression 3.9 K. The small value of the standard error of regression in comparison with the values of the dependent variable confirms the adequacy of the proposed model. The proposed model adequately describes the flash point of linear and branched alkanes and can be used to predict the flash points of hydrocarbons of a number of alkanes.
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