Structure-Based Generalizations for Multiple Temperature Infinite-Dilution Activity Coefficients Data for Aqueous Systems

摘要

Often phase equilibrium data are necessary for the proper design and operation of most chemical processes. When experimental data are not available, generalized thermodynamic models, including group contribution methods, are used to predict the equilibrium phase behavior. Recently, we have developed structure-based quantitative structure-property relationship (QSPR) models to correlate the infinite-dilution activity coefficients (γ∞) of aqueous systems. These QSPR models were successful in correlating γ∞ at a single temperature; however, they failed to account accurately for the temperature dependence in this property. As such, a suitable theoretical framework is required to provide a sound basis for generalized γ∞ predictions over a wide range of temperature.