Extension of polar GC-SAFT to systems containing some oxygenated compounds: Application to ethers, aldehydes and ketones

The GC-SAFT equation of state proposed by Tamouza et al. (2004) [51], extended to polar molecular fluids NguyenHuynh et al. (2008) [32], is here applied to model vapor–liquid phase equilibria of various binary mixtures containing at least one oxygenated compound belonging to ethers, ketones or aldehydes chemical families.These systems are modeled using a polar version of the three different versions of SAFT-EOS (original, VR-SAFT and PC-SAFT) in a predictive manner: binary interaction parameters kij and lij are all set to zero.In the case of alcohol + ether, +ketone, +aldehyde systems, a cross-association interaction between an oxygenated compound (non self-associating compound) and an alcohol is necessary to model/predict accurately the mixture VLE. The corresponding association parameters are assumed to be equal to the self-association parameters of pure 1-alkanols.The above-cited systems have been treated in a comprehensive manner. The general agreement between polar GC-SAFT and experimental data is good (within 4–5% deviation on pressure), similar to the one obtained on previously investigated systems using GC-SAFT.

► Vapor–liquid phase equilibria of binary mixtures containing ethers, ketones or aldehydes were modeled using polar GC-SAFT. ► No binary interaction parameters kij and lij used. ► Cross association in alcohol + oxygenated compound systems modeled using self-association parameters of pure 1-alkanols.