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Ind. Eng. Chem. Res. 2006, 45, 3766
CORRESPONDENCE Comment on “Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances” Andreas Klamt* and Frank Eckert COSMOlogic GmbH&CoKG, LeVerkusen, Germany Sir: In the discussion of the results, the authors of the paper “Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances”1 mention the nitrile compounds as the largest outliers by the following generalizing statement: “The nitrile compounds have the largest AAD and AAPD, and, therefore, the lowest accuracy, which indicates that care should be taken when using COSMO-based models for compounds that have a nitrile group. Other researchers19 have also remarked about the inaccuracy of COSMO models for nitrile groups.” Since their Reference 19 refers to our paper,2 hereby we want to point out, that, in Reference 19, there is no remark on nitriles at all. We also cannot remember to have made similar statements on nitrile groups anywhere else. Instead, we generally achieve
very good results for nitriles when using our original COSMORS method as implemented in the COSMOtherm program. Thus, we consider the nitrile problems as special problems of the COSMO-SAC re-implementation of the COSMO-RS method. Literature Cited (1) Wang, S.; Lin, S.-T.; Chang, J.; Goddard, W.A., III; Sandler, S. I. Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances. Ind. Eng. Chem. Res. 2005, DOI: 10.1021/ie050352k. (Web Release Date: October 20, 2005.) (2) Eckert, F.; Klamt, A. Fast Solvent Screening Via Quantum Chemistry: COSMO-RS Approach. AIChE J. 2002, 48, 369.
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10.1021/ie0600083 CCC: $33.50 © 2006 American Chemical Society Published on Web 04/08/2006
