QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids

摘要

Vapor-liquid equilibrium (VLE) data represent one of the most important type of information required to evaluate the phase behavior of a binary liquid mixture, which is crucial for the design of separation processes.111 Particular interest represents the dependence of bubble point or vapor pressure on the mixture composition (Figure 1). Theoretical assessment of these data could significantly reduce the costs of selection of proper agents for industrial processes. Group contribution methods (GCM), such as UNIFAC,121 UNIFAC-Dortmund,ASOG or UNIQUAC are used worldwide to predict mixture behavior. UNIFAC is based on the thermodynamic equation for the activity coefficient (y) of liquid 1 in the environment of liquid 2.