The COSMO-RS method is shown to produce an excellent correlation between the calculated free energy of dissociation and experimental pKa, providing a valuable a priori method for the pharmaceutical and agrochemical industries. However, the inconsistency in the slope of the correlation is not yet understood.
Predicted infinite dilution activity coefficients using COSMO-RS are compared to various UNIFAC Group Contribution models published by Voutsas and Tassios that include both aqueous and nonaqueous nonelectrolyte binary mixtures.
Predictions of the mutual solubilities of hydrocarbons and water with COSMO-RS are compared with data published by Tsonopoulos. An in-depth study shows that COSMO-RS is surprisingly accurate in some unexpected areas, particularly regarding the entropic nature of the hydrophobic interactions.
This paper claims that simple group additivity methods do not adequately account for electronic, hydrogen bonding, and steric effects and suggests that quantum theoretical methods, such as COSMO-RS, have the potential to improve the accuracy of LogP predictions.
COSMO-RS is used to calculate some of the physicochemical properties of a successful new insecticide, Clothianidin, presented in this report on the insecticide.
The prediction of thermodynamic refrigerant mixture properties with COSMO-RS is compared with recent accurate experimental vapor-liquid- and liquid-liquid-equilibria data.
Several new molecular modelling technologies, including the COSMO-RS method, are reviewed as potential tools for process simulation, to speed product development and guide experiment.
COSMO-RS, based on quantum chemistry and statistical thermodynamics, is presented as an alternative to structure-interpolating group contribution methods (GCMs). The most important advantages are more general applicability and the sound physical basis which allows for chemical interpretation and understanding of thermophysical behavior.