Determination of Molecular Weight and Acentric Factor of Pure Components Using the Least Square Support Vector Machine

In this article, least square support vector machine (LSSVM) is used to develop a fast and accurate non-group contribution model for estimation of molecular weight and acentric factor of pure components. Experimental data of 563 pure compounds from various chemical groups are used to develop this predictive model. Using this robust model, excellent results are achieved in estimation of molecular weight and acentric factor. Average absolute percent relative error of 6.39% and 2.17% are obtained for prediction of molecular weight and acentric factor, respectively. Furthermore, statistical and graphical error analysis proved that the proposed model gives more accurate prediction in comparison to previously developed methods

Keywords:

: Molecular weight , acentric factor , non-group contribution , least square support vector machine