Prediction of some important physical properties of sulfur compounds using quantitative structure-properties relationships.

In this work, physical properties of sulfur compounds (critical temperature (Tc), critical pressure (Pc), and Pitzer's acentric factor (omega)) are predicted using quantitative structure-property relationship technique. Sulfur compounds present in petroleum cuts are considered environmental hazards. Genetic algorithm based multivariate linear regression (GA-MLR) is used to select most statistically effective molecular descriptors on the properties. Using the selected molecular descriptors, feed forward neural networks (FFNNs) are applied to develop some molecular-based models to predict the properties. The presented models are quite accurate and can be used to predict the properties of sulfur compounds.