QSPR study on the boiling points of aliphatic esters using the atom-type-based AI topological indices
Bahare Osaghi, Fariba Safa · Revue Roumaine de Chimie · 2019
In this work, normal boiling points (NBPs) for a group of aliphatic esters were modeled using a combination of the modified Xu ( m Xu) and the atom-type-based AI topological indice.The multiple linear regression model consisting of m Xu, AI(-CH 3 ) and AI(-O-) showed the squared correlation coefficient, Fisher ratio and standard error values of 0.994, 6705.7 and 4.54, respectively.Statistical validity of the model was verified by the external validation technique.Based on the results, fraction contribution of the topological indices entered the model decreased in the order of m Xu > AI(-CH 3 ) > AI(-O-) showing that NBPs of aliphatic esters are mainly dominated by molecular size, and degree of branching and polarity of the molecules have smaller contributions to the normal boiling points.