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.

Potential applications:

  • Liquid extraction prediction
  • Vapor liquid equilibria estimation for distillation purposes
  • Screening for the best solvents, cosolvents or entrainers
  • Total or partial vapor pressure prediction without use of experimental data
  • Prediction of flash points for pure compounds and mixtures
  • Estimation of fragrance adsorption to cloth or hair or other materials

Vapor pressure (VP)

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 the development, or to provide temperature and composition-dependent pressure data (VP(T,x)) to your customers.

Extraction & distillation

Choose the most effective solvent and conditions for your extraction or select cosolvents 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.

Adsorption & adhesion

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.

For more details here
DOI: 10.1002/aic.690480518

Correlation of the predicted and experimental adsorption to activated carbon from the gas phase (blue squares) and water phase (red diamonds). The squared correlation coefficients are 0.94 and 0.91.

Additional data for your customers

Provide additional information about your products to your customers and get ahead of your competitors. This might include:

  • Vapor pressure in dependence of temperature
  • Vapor pressure changes in or on different matrices
  • Partial vapor pressures
  • Flash points of mixtures