Correlation of vapor-liquid equilibrium data of amines in organic and aqueous mixtures with the F-SAC model

Abstract

In this work the F-SAC model was extended to describe aqueous and organic mixtures containing amines. Five new functional groups were added to describe primary, secondary and aromatic amines. Tertiary amine parameters were already available in the original model. At total, 31 new model parameters were estimated with a local search algorithm based on 2960 binary vapor-liquid equilibrium experimental points. Other necessary parameters (water, alkanes, ethers, aromatics and alcohols) were reused unchanged from previous F-SAC works. In order to describe the same mixtures, UNIFAC (Do) contains 230 non-zero binary parameters. The F-SAC model was able to correlate the data with 3.64% mean relative deviation, which is superior to the UNIFAC (Do) response with literature parameters. Furthermore, alkanolamines and morpholine were well described reusing alcohol and cyclic ether groups.