Presents QSPR models for blood-brain partitioning (logBB) and human serum albumin binding (logK-(HSA)) of neutral molecules on the basis of COSMO-RS sigma-moment descriptors.
Isothermal vapor–liquid equilibrium (VLE) were measured experimentally and then compared with the Wilson model with temperature dependent parameters, the original UNIFAC, and the COSMO-RS predictive models.
This thesis presents a very simplified implementation of COSMO-RS together with two databases of sigma profiles that are applied to VLE and solubility predictions. However, relative to the original published COSMO-RS and COSMOtherm, this simplified implementation seems to give less accurate predictions.
Various isothermal vapour–liquid equilibrium were measured and compared with predictions obtained using the UNIFAC, UNIFAC-Dortmund and COSMO-RS models.
COSMO-RS-predicted vapor pressures and vaporization enthalpies of a set of chlorobenzenes and chlorophenols are used in the context of consolidation of contradicting experimental data.
COSMOtherm is shown to give good predictions for about 200 experimental Leonardite humic acid/air partition coefficients without calibration, based on molecular structure alone.
Calculations of vapor/liquid equilibrium conditions are done with an extended quasi-chemical model. The results are compared with UNIFAC and a reimplementation of COSMO-RS, i.e. COSMO-SAC-VT-2005.
Isothermal vapor-liquid equilibrium (VLE) were measured experimentally and then compared with the Wilson model with temperature dependent parameters, the original UNIFAC, and the COSMO-RS predictive models.
This paper discusses accurate predictions of ecologically important properties of nitroaromatic compounds and their derivatives, including vapor pressure, water solubility, octanol/water partition coefficients, etc. DFT in conjunction with COSMO-RS was shown to predict the properties with an error bar of less then one logarithmic unit.
The COSMO-RS method was used to calculate the specific density and molar liquid volume of 40 imidazolium-based ionic liquids. Satisfactory agreement with available experimental results was obtained. Linear regression correlations between experimental and calculated results gave correlation coefficients R > 0.99 and SD < 20 kg/m3.
COSMO-RS is demonstrated to have several advantages over UNIFAC for predicting micelle partition coefficients, including higher accuracy and the ability to handle ionic liquids, isomers, conformations and inorganics.
Using ab initio calculations and COSMOtherm, this work investigates a methodology to estimate the thermochemical parameters needed to build detailed ab initio kinetic models of systems in aqueous solution. The accuracy is compared to other approaches.
This study compares enthalpies of reaction and equilibrium constants from COSMO-RS and ab initio calculations, and finds them to be "in acceptable agreement with the data obtained from thermochemical measurements".
COSMO-RS is cited as "a new and bright direction in expanding the continuum model to the realistic thermodynamic system, including the nonequilibrium solvation".
COSMO-RS was used to investigate suitable ionic liquids that could improve the extraction efficiency of specific drugs over traditional LLE. The calculated results were qualitatively consistent with experiment.
COSMO-RS is found to predict ecologically important physical properties of military-produced contaminants, such as TNT, with an error of less than one logarithmic unit.