A molecular structure based model for predicting surface tension of organic compounds.
A Quantitative Structure-Property Relationship (QSPR) model for the prediction of surface tension of organic compounds was derived from a data set of 320 chemicals including N, O, F, Cl, Br, and/or S atoms and covering a range of about 14-45 dyn cm-1. The model, only involving six molecular descriptors obtained solely from the chemical structures, yielded an r2 of 0.96. Its predictive capability was estimated from an external test set containing 55 structures not considered in the training set (r2 = 0.94). It was shown that the selected molecular descriptors presented a physical meaning corresponding to the different intermolecular interactions occurring in the bulk solution. The model is applicable to a wider variety of compounds, includes less parameters and correlates better than other QSPR models reported in literature.
Delgado
E J
EJ
Faculty of Chemical Sciences, Theoretical and Computational Chemistry Group (QTC), Universidad de Concepción, Casilla 160-C, Concepción, Chile. edelgado@udec.cl
Diaz
G A
GA
D008958:Models, Molecular; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D013500:Surface Tension
D009930:Organic Chemicals