Abstract: Based on a modified van der Waals model, in which the excluded volume is expressed as a linear function of density, the internal pressure and the physical contribution of two - dimensional solubility parameter suggested by Bagley et al. can be expressed as functions of density and a size dependent parameter A. A group contribution method for estimating parameter A and then the solubility parameter has been developed. Average relative deviation of the predicted solubility parameters in comparison will the experimental values for more than sixty liquids including non- polar and polar species as well as those with strong hydrogen bonding is 0.8%. Further correlation with topological indices of molecules makes this method applicable to various isomers of saturated alkanes. Average relative deviation of prediction for 34 saturated alkanes is only 0.6%.

Key words: internal pressure, solubility parameter, group contribution

摘要： Based on a modified van der Waals model, in which the excluded volume is expressed as a linear function of density, the internal pressure and the physical contribution of two - dimensional solubility parameter suggested by Bagley et al. can be expressed as functions of density and a size dependent parameter A. A group contribution method for estimating parameter A and then the solubility parameter has been developed. Average relative deviation of the predicted solubility parameters in comparison will the experimental values for more than sixty liquids including non- polar and polar species as well as those with strong hydrogen bonding is 0.8%. Further correlation with topological indices of molecules makes this method applicable to various isomers of saturated alkanes. Average relative deviation of prediction for 34 saturated alkanes is only 0.6%.

关键词: internal pressure;solubility parameter;group contribution