The rise in\u00a0greenhouse gas emissions\u00a0makes the research and development of\u00a0renewable energy sources\u00a0a crucial area, with a particular emphasis on biofuels derived from biomass. In this context, design, simulation, an optimization of such bio-based process will also pose many challenges for thermodynamic models. Classical\u00a0equations of state\u00a0usually fail to describe these systems and there is not enough experimental data to correlate binary parameters even for group contribution models like UNIFAC. In this case, COSMO-based models become an interesting alternative, since they do not depend directly on experimental data. Even for the well-know\u00a0biodiesel\u00a0production there are intermediaries and byproducts showing\u00a0phase equilibria\u00a0that are difficult to predict. The UNIFAC (Do) and COSMO-SAC-HB2 variant were used to predict phase equilibria for mixtures related to bio-compounds. For COSMO-SAC, the first step was the revision and extension of the sigma-LVPP public database for the related molecules. For the modified UNIFAC, literature parameters were considered. Vapor-liquid, infinite dilution\u00a0activity coefficient, liquid-liquid and excess enthalpy data were collected, with a total of 135 systems were investigated. The COSMO-SAC-HB2 yielded satisfactory deviation results in equilibrium of mixtures involving biocompounds, water, and alcohols. UNIFAC (Do) demonstrated satisfactory results in mixtures involving biocompounds and esters, hydrocarbons and alcohols.<\/p>\n\n\n\n
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