COSMO-RS predicted the correct trends for the partition coefficients of solutes in different solvents. The calculated overall reaction equilibrium using these partition coefficients resulted in the prediction of the correct best solvent regarding conversion.
Using COSMO-RS calculations, this is the first attempt to characterize the IL structure-dependency of reaction specificity by associating structural variations of ILs with thermodynamic property changes of dissolved compounds and subsequent effects on reaction specificity.
Theoretical calculations of the miscibility temperatures of organic solvents and perfluorocarbons using COSMO-RS method were correlated with experimental data. Considering the difficulties in the accurate description of the macroscopic properties, such as miscibility temperatures, from the first principles, the agreement between experimental and theoretical data is reasonable.
The physicochemical properties of six new materials under consideration as munitions is estimated using COSMO-RS and group contribution methods, in order to asses their potential environmental fate before committing to full development.
The predictive capability of COSMO-RS was evaluated for the description of the ionic liquid binary systems investigated. Acceptable agreement was found between the COSMO-RS predictions and the experimental data, both with the temperature dependence and with the ILs structural variations.
The properties of the alpha, beta and gamma isomers of hexachlorocyclohexane were measured and compared with calculated results. SPARC and EPI-suite failed to predict any isomeric differences, however, COSMOtherm correctly predicted the qualitative differences between the isomers.
COSMO-RS and COSMOfrag were used for the rational design of solvent extractions mixtures for biologically active compounds. A ternary mixture of methanol:chloroform:water (3:1:1) was predicted to dissolve a wider range of compounds than any single solvent, and verified experimentally.
The solubility of UDCA is seriously underpredicted both by the Syracuse function and Cerius 2. However, the COSMOtherm implementation of the COSMO-RS method provides a prediction close to the experimental measurement.
The position of the chlorine substituent in chlorophenols is known to have a marked effect on the octanol/water and octane/water partition constants. QSAR methods, including SPARC, failed to correctly predict the influence. Only COSMOtherm, was shown to correctly reproduce these effects.
Both COSMOtherm and SPARC were used to estimate pKa of environmentally important PFOAs. While the presented work could not provide the exact experimental values for PFOA and other acids, it probably provides the most reasonable numbers that are available so far.