GCA-EOS extension to mixtures of phenol ethers and derivatives with hydrocarbons and water

SÁNCHEZ, FRANCISCO A.; ILLE, YANNIK; DAHMEN, NICOLAUS; PEREDA, SELVA

FLUID PHASE EQUILIBRIA

ELSEVIER SCIENCE BV

Año: 2019 vol. 490 p. 13 - 21

0378-3812

Anisol and its derivatives are typically used in the flavoring and fragrance industry, and they are also considered as additives for fuels and solvents for separation processes. Despite their growing importance, due to the development of biomass conversion routes, only few authors have modeled their phase behavior, which is required to assess industrial applications. In this work, we extend the Group Contribution with Association Equation of State (GCA-EOS) to multiphase equilibria of phenol ethers. We investigate pure anisole and its derivatives, as well as their mixtures with linear and cyclic alkanes, alkenes, aromatic hydrocarbons, and water. To fit the model parameters and assess its predictive capacity, we assemble an experimental database with the vapor pressure of 8 phenol ethers and 283 binary equilibrium datapoints. The parameterization procedure aims to reduce the required number of binary interaction parameters, avoiding to over correlate the model. The results show that GCA-EOS predicts the pure vapor pressure data with an average deviation of 3%, as well as the VLE of binary mixtures with similar accuracy. On the other hand, the model is also able to describe the mutual solubility of methoxy aromatic compounds with water.