A new molecular-based model for prediction of enthalpy of sublimation of pure components

Abstract

A quantitative structure property relationship (QSPR) study was performed to develop a model for prediction of enthalpy of sublimation of pure components. For developing this model, 1348 pure components were used, and for each of them, 1664 molecular descriptors were determined. As a standard tool for subset variable selection, genetic algorithm-based multivariate linear regression (GA-MLR) technique was used. The obtained model is a five-parameter multi-linear equation that has a squared correlation coefficient of 0.9746 ( R 2 = 0.9746).