Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions

The present work proposes an analysis of the solubility of a number of important gases in some representative oxygenated molecules of bio-oils. New experimental equilibrium (VLE, LLE, VLLE) data are presented for binary and ternary systems containing the oxygenated compounds m-cresol, 2-ethylphenol and 2,3-benzofuran in the presence of methane and carbon dioxide. The data were obtained using PVT cells. These data and additional systems with phenol were compared with predictive or semi-predictive approaches as the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain-Statistical Associating Fluid Theory), PSRK (Predictive Soave–Redlich–Kwong) equations of state and molecular simulation. The predicted values showed to be consistent with both new and existing experimental data. The use of the predictive binary interaction parameter with GC-PPC-SAFT makes it possible to have accurate calculations, in particular with regard to the risk of liquid–liquid phase split in the presence of high pressure CO2. Vapor–Liquid equilibria for these oxygenated compounds were calculated for systems considering other small compounds important in hydrotreatment as hydrogen, CO, H2S and NH3. When no data exist, the different predictive approaches were used in order to evaluate the effect of the gas type or that of the solvent on the gas solubility.