The distribution of compounds between the gas phase, various liquid or colloidal phases and adsorption to interfaces is of crucial importance for the flavor and fragrance industry as well for the production and extraction processes. While flavor and fragrance compounds are typically small or medium-sized molecules, many of them have demanding and unusual stereochemistry and ring structures. For these molecules, we offer one of the best prediction tools for partitioning, vapor pressures and liquid-liquid extraction on the market.
BIOVIA COSMOtherm can predict the vapor pressures and their temperature dependency for pure compounds and mixtures even without experimental data. If available, experimental VP data can be used to enhance the accuracy of the predictions. Use COSMOtherm to design new compositions, to optimize your development, or to provide temperature and composition-dependent pressure data (VP(T,x)) to your customers.
Choose the most effective solvent and conditions for your extraction or select co-solvents and entrainers for distillation. Apply our modules for the modelling of liquid extraction, liquid-liquid-equilibrium, liquid-vapor-equilibrium or solvent screening to design and optimize your technical processes.
Measuring the adsorption or adhesion of fragrance compounds can be a difficult and time-consuming task. Use our tools to build simple and effective models to predict the adsorption to about any material. Knowing the different air-material partition coefficients of your fragrance compounds will provide insight into the olfactory changes when transferred to different matrices.
Mehler, C.; Klamt, A.; Peukert, W. Use of COSMO-RS for the Prediction of Adsorption Equilibria. AIChE J. 2002, 48 (5), 1093–1099. https://doi.org/10.1002/aic.690480518
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