✦ LIBER ✦

Prediction of aqueous solubilities of solid carboxylic acids with COSMO-RS

✍ Scribed by Bernd Schröder; Luís M.N.B.F. Santos; Isabel M. Marrucho; João A.P. Coutinho

Book ID: 108132411
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 970 KB
Volume: 289
Category: Article
ISSN: 0378-3812
DOI: 10.1016/j.fluid.2009.11.018

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Prediction of aqueous solubility of drug

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS

✍ Andreas Klamt; Frank Eckert; Martin Hornig; Michael E. Beck; Thorsten Bürger 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 131 KB

## Abstract The COSMO‐RS method, originally developed for the prediction of liquid–liquid and liquid–vapor equilibrium constants based on quantum chemical calculations, has been extended to solid compounds by addition of a heuristic expression for the Gibbs free energy of fusion. By this addition,

Prediction of the mutual solubilities of

Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS

✍ Andreas Klamt 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 192 KB

Accurate prediction of basicity in aqueo

Accurate prediction of basicity in aqueous solution with COSMO-RS

✍ Frank Eckert; Andreas Klamt 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB

## Abstract The COSMO‐RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for realistic solvation simulations, has been used for the prediction of base pK~a~ constants. For a variety of 43 organic bases the directly

Prediction of acidity in acetonitrile so

Prediction of acidity in acetonitrile solution with COSMO-RS

✍ Frank Eckert; Ivo Leito; Ivari Kaljurand; Agnes Kütt; Andreas Klamt; Michael Die 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 139 KB

## Abstract The COSMO‐RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for realistic solvation simulations, has been used for the prediction of p__K__~a~ values in acetonitrile. For a variety of 93 organic acids,

Aqueous solubility, effects of salts on

Aqueous solubility, effects of salts on aqueous solubility, and partitioning behavior of hexafluorobenzene: Experimental results and COSMO-RS predictions

✍ Bernd Schröder; Mara G. Freire; Fatima R. Varanda; Isabel M. Marrucho; Luís M.N. 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 432 KB

Prediction of the Partitioning Coefficie

Prediction of the Partitioning Coefficient in Liquid-Solid Chromatography using COSMO-RS

✍ Dipl.-Ing. Martin Reithinger; Prof. Dr.-Ing. Wolfgang Arlt 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 German ⚖ 657 KB

## Abstract For the first time the a‐priori prediction method COSMO‐RS is used to predict liquid chromatographic partitioning coefficients. Previous methods are based on several adjustable parameters used to describe physico‐chemical properties of the mobile and stationary phase in the separation s