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Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS

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

Book ID
118429150
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
276 KB
Volume
79
Category
Article
ISSN
0045-6535

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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,