BIOVIA COSMOthermPROPERTY PREDICTION FOR MOLECULES IN LIQUIDSDatasheet

PREDICTION OF THERMODYNAMIC PROPERTIESBIOVIA COSMOtherm is a software to predict thermodynamic properties such as solubilities, activity coefficients or vapor pres-sures in liquid mixtures.

WORKS WITHOUT EXPERIMENTAL DATABIOVIA COSMOtherm applies the fully predictive COSMO-RS model and requires no experimental data. All information is taken from COSMO files for each compound, which can be generated with quantum chemistry programs (e.g. TURBOMOLE ) and stored for later use.

YOUR BENEFIT• Guide your experiments to save lab time and improve your

results

• Find new or unexpected solutions by screening large data-bases of possible solvents, co-solvents, entrainers, and other additives

• Investigate new areas of chemistry without further adjustments

Application Areas• Chemical engineering

• Drug design & development

• Chemistry

• Environmental science

• Formulation

• Quantum chemistry

PROPERTY OVERVIEWA large number of liquid phase equilibrium properties can be predicted with consistent accuracy for pure compounds as well as complex mixtures and formulations. All equilibrium properties can be predicted with temperature dependence, i.e. also provid-ing a split into enthalpy and entropy.

• Solubility of liquids, solids and gases

• Free energy of solvation and vapor pressure

• General activity and partition coefficents

• Multiphase-multicomponent liquid partitioning (extraction)

• pKa and chemical reaction equilibria in different solvents

• Conformer population in different mixtures

• VLE, LLE, and SLE phase diagrams

• Free energy of transfer to a liquid-liquid interface

• Soil adsorption and many other environmental properties

• Interfacial tension, critical micelle concentrations

• Micelles, microemulsions and biomembranes (BIOVIA COSMOplex)

Figure 1: COSMO surface of paracetamol

Example: DGhydr prediction for 313 organic compounds

RMSE=0.44 kcal/molMUE = 0.33 kcal/mol

SOLUBILITY AND PARTITIONINGIt is a frequent challenge to find an appropriate solvent, cosol-vent or antisolvent. BIOVIA COSMOtherm enables you to screen large numbers of candidates and mixtures prior to your lab mea-surements. Relative solubilities and partition coefficients can be screened without any need for experimental data.

Use BIOVIA COSMOtherm to• Screen for the optimal solvent or solvent mixture

• Optimize the partitioning behavior, e.g. for liquid extraction purposes

• Find entrainers or cosolvents

ACTIVITY COEFFICIENTS AND PHASE DIAGRAMS Chemical engineers often depend on predictions if no experimen-tal data is available. BIOVIA COSMOtherm can predict activity coefficients of solutes in arbitrary mixtures as function of temper-ature and concentration. Together with experimental or predicted vapor pressures complete phase diagrams can be calculated. Due to its generic, physical approach BIOVIA COSMOtherm robustly predicts even complex molecules.

Renan P. Gerber and Rafael de P. Soares, Ind. Eng. Chem. Res. DOI: 10.1021/ie901947m with COSMOtherm1501 predictions

Infinite dilution activity coefficients

BIOVIA COSMOtherm Strengths• Robust accuracy for systems containing water or complex

molecules (e.g. drugs or drug candidates)

• No system specific adjustments or parameters required

• Widely applicable and predictive to new areas of chemistry

• Native vapor pressure prediction

Absolute solubility of ArtemisininGus=11.39 kJ/mol

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