Characterization of Mixtures. Part 2: QSPR Models for Prediction of Excess Molar Volume and Liquid Density Using Neural Networks

• Published in: Molecular informatics 2010-09, Vol.29 (8-9), p.645-653
• Main Authors: Ajmani , Subhash, Rogers, Stephen C., Barley, Mark H., Burgess, Andrew N., Livingstone , David J.
• Format: Article
• Language: English
• Subjects: Ensemble neural network; Excess molar volume; Mixtures; Neural network; QSPR
• ISSN: 1868-1743; 1868-1751
• DOI: 10.1002/minf.201000027

In our earlier work, we have demonstrated that it is possible to characterize binary mixtures using single component descriptors by applying various mixing rules. We also showed that these methods were successful in building predictive QSPR models to study various mixture properties of interest. Here in, we developed a QSPR model of an excess thermodynamic property of binary mixtures i.e. excess molar volume (VE). In the present study, we use a set of mixture descriptors which we earlier designed to specifically account for intermolecular interactions between the components of a mixture and applied successfully to the prediction of infinite‐dilution activity coefficients using neural networks (part 1 of this series). We obtain a significant QSPR model for the prediction of excess molar volume (VE) using consensus neural networks and five mixture descriptors. We find that hydrogen bond and thermodynamic descriptors are the most important in determining excess molar volume (VE), which is in line with the theory of intermolecular forces governing excess mixture properties. The results also suggest that the mixture descriptors utilized herein may be sufficient to model a wide variety of properties of binary and possibly even more complex mixtures.