A QSPR study of normal boiling point of organic compounds (aliphatic alkanes) using molecular descriptors

Abstract

A quantitative structure–property relationship (QSPR) study is carried out to develop correlations that relate the molecular structures of organic compounds (Aliphatic Alkanes) to their normal boiling point (NBP) and two correlations were proposed for constitutionals and connectivity indices Models. The correlations are simple in application with good accuracy, which provide an easy, direct and relatively accurate way to calculate NBP. Such calculation gives us a model that gives results in remarkable correlations with the descriptors of blokes   constitutionals (CON), and connectivity indices (CI) (R² = 0.950, δ = 0.766)   (R² = 0.969, δ = 0.782) respectively. 

Keywords: QSPR; Model; Molecular descriptors; Normal Boiling point; multiple linear regression "Stepwise