Study of the Thermodynamic Equilibrium of Fragrance Mixtures, Limonene, Linalool and Geraniol, using the Unifac and Cosmo-Sac Models and the Estimation of their Combined Properties in Binary, Ternary and Quaternary Mixtures

Perfume is a non-ideal complex mixture of chemicals originating from the extraction essential oils and these are volatile components extracted plants, some animals, or even synthesized. For this reason, to compose fragrance, there countless possibilities combine one element another, which makes process slow expensive. Therefore, in study, we will three most known accepted cosmetic industry that make up oils, they Limonene, linalool, geraniol. The effect combinations generates an influence on diffusive behavior, volatility odor intensity its constituents, due molecular interactions, physicochemical properties presence liquid vapor phases. thermodynamic models calculations involving vapor-liquid balance, EVL, used tools predict perfume performance quality. In general, start activity coefficient, measures non-ideality mixture, by modified Raoult's law, associates coefficient pressure compositions each phase. However, being industrial interest, use modeling simulations capable optimizing time cost product, research seeks investigate application COSMO UNIFAC type estimate VLE real mixtures fragrances, through literature review computational analysis. COSMO-SAC model help obtain sigma profiles combination among studied, JCOSMO package. Law for ideal gas/solution contribute estimation curves binary mixtures, behavior fragrances fugacity coefficients binary, ternary quaternary simulator DWSIM. results obtained showed agreement with expected according literature. Regarding efficiency models, facilitate studies different interactive when mixed, order reduce number experiments optimize process. biggest challenge was find programs could analysis curves, such as complete JCOSMO, not available free access.