Prediction of acidity in acetonitrile solution with COSMO-RS
نویسندگان
چکیده
منابع مشابه
Distillation Simulation with Cosmo-rs
COSMO-RS is a novel and efficient method for the a-priori prediction of thermodynamic properties of mixtures. It is based on unimolecular quantum chemical calculations that provide the necessary information for the evaluation of molecular interactions in liquids. Thus, the method provides an alternative to group contribution methods such us UNIFAC for the true prediction of activity coefficient...
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The methodology for the prediction of properties of environmental relevance of polycyclic aromatic hydrocarbons based on the conductor-like screening model for real solvents (COSMO-RS/COSMOtherm) is presented and evaluated, with a special focus on the aqueous solubility of polycyclic aromatic hydrocarbons and related aromatic hydrocarbons (PAHs). It is shown that the solubility predictions as w...
متن کاملSolubility of water in fluorocarbons: Experimental and COSMO-RS prediction results
This work aims at providing experimental and theoretical information about the water–perfluorocarbon molecular interactions. For that purpose, experimental solubility results for water in cyclic and aromatic perfluorocarbons (PFCs), over the temperature range between (288.15 and 318.15) K, and at atmospheric pressure, were obtained and are presented. From the experimental solubility dependence ...
متن کاملPredicting pKa for proteins using COSMO-RS
We have used the COSMO-RS implicit solvation method to calculate the equilibrium constants, pKa, for deprotonation of the acidic residues of the ovomucoid inhibitor protein, OMTKY3. The root mean square error for comparison with experimental data is only 0.5 pH units and the maximum error 0.8 pH units. The results show that the accuracy of pKa prediction using COSMO-RS is as good for large biom...
متن کاملEvaluation of COSMO-RS for the prediction of LLE and VLE of alcohols + ionic liquids
The huge number of possible combinations of binary mixtures of alcohols and ionic liquids (ILs) make the exhaustive measurement of all these ystems impracticable requiring the use of a predictive model for their study. In this work, the predictive capability of COSMO-RS, a model based n unimolecular quantum chemistry calculations, was evaluated for the description of the liquid–liquid equilibri...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2009
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.21103