Predicting VLE of heavy esters and their mixtures using GC-SAFT

摘要: Abstract A group contribution method combined with a SAFT equation of state (GC-SAFT from Tamouza et al. [S. Tamouza, J.-P. Passarello, P. Tobaly, J.-C. de Hemptinne, Fluid Phase Equilibria 222/223 (2004) 67–76; S. 228/229 (2005) 409–419], previously extended to polar molecular fluids NguyenHuynh [D. NguyenHuynh, Tobaly and 264 (2008) 62–75], is here applied model vapor–liquid phase equilibria various ester containing binary mixtures such as: ester + ester, ester + alkane, ester + cyclohexane, ester + alkyl-benzene, ester + xylene ester + alcohols. These systems are modeled using three different versions SAFT-EOS (original, VR-SAFT PC-SAFT) in purely predictive manner: interaction parameters k ij l all set zero. In the case ester + alcohol systems, cross-association between alcohol molecules shown improve significantly predictivity for VLE calculations. The corresponding estimated by simple hypotheses, auto-association pure 1-alkanols. above cited have been treated comprehensive manner. general agreement GC-SAFT experimental data good (within 4–5% deviation on pressure), similar one obtained investigated systems.