Prediction of Infinite Dilution Activity Coefficients Using COSMO-RS
نویسندگان
چکیده
منابع مشابه
design and construction of a new ebulliometer for measurement of infinite dilution activity coefficients
infinite dilution activity coefficients have been measured for seven binary systems at three different pressures using a newly - designed ebulliometer. the results obtained through these experimental measurements have been compared to literature values for four of the seven binary systems and the calculated deviation has been less than five percent in most cases. having verified the soundness a...
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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...
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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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In this paper, we calculated 37 structural descriptors of 174 organic compounds. The 154 molecules were used to derive quantitative structure infinite dilution activity coefficient relationship by genetic programming, the other 20 compounds were used to test the model. The result showed that molecular partition property and three-dimensional structural descriptors have significant influence o...
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A new approach is presented for the development of quantitative structure–property relations (QSPR) based on the extraction of relevant molecular features with self-organizing maps and the use of a modified fuzzy-ARTMAP classifier for variable prediction. The present methodology is demonstrated for the development of a QSPR for the aqueous-phase infinite dilution activity coefficient , based on...
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ژورنال
عنوان ژورنال: Industrial & Engineering Chemistry Research
سال: 2003
ISSN: 0888-5885,1520-5045
DOI: 10.1021/ie020974v