Modeling vapor pressures of solvent systems with and without a salt effect: An extension of the LSER approach

作者：Senol Aynur^*

来源：Journal of Chemical Thermodynamics, 2015, 81: 1-15.

DOI：10.1016/j.jct.2014.09.002

• Vapor pressure
• Salt effect
• Modeling
• LSER model
• Statistical analysis

A new polynomial vapor pressure approach for pure solvents is presented. The model is incorporated into the LSER (linear solvation energy relation) based solvation model framework and checked for consistency in reproducing experimental vapor pressures of salt- containing solvent systems. The developed two structural forms of the generalized solvation model (Senol, 2013) provide a relatively accurate description of the salting effect on vapor pressure of (solvent + salt) systems. The equilibrium data spanning vapor pressures of eighteen (solvent + salt) and three (solvent (1) + solvent (2) + salt) systems have been subjected to establish the basis for the model reliability analysis using a log- ratio objective function.
The examined vapor pressure relations reproduce the observed performance relatively accurately, yielding the overall design factors of 1.084, 1.091 and 1.052 for the integrated property- basis solvation model (USMIP), reduced property- basis solvation model and concentration- dependent model, respectively. Both the integrated property- basis and reduced property- basis solvation models were able to simulate satisfactorily the vapor pressure data of a binary solvent mixture involving a salt, yielding an overall mean error of 5.2%.

• 出版日期2015-2