Addendum to “Further Development of Modified ... - ACS Publications

Addition/Correction pubs.acs.org/jced

Addendum to “Further Development of Modified UNIFAC (Dortmund): Revision and Extension 6” Dana Constantinescu*,† and Jürgen Gmehling*,†,‡ †

DDBST GmbH, Marie-Curie-Straße 10, D-26129, Oldenburg, Germany Industrial Chemistry, University of Oldenburg, D-26111, Oldenburg, Germany

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J. Chem. Eng. Data 2016, 61 (8), 2738−2748. DOI: 10.1021/acs.jced.6b00136.

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n this paper new parameters for 39 group pairs for sulfones (main group no. 56), sulfides (main group no. 61), and disulfides (main group no. 93) together with revised parameters for 8 group pairs were given. Although the new and revised parameters enable the calculations for sulfur groups in various systems, for example, shown in the diagrams, please note that the following group interaction parameters (Table 3 in the article) should not be used in the published modified UNIFAC (Dortmund) parameter matrix: n m 1 9 9 56 9 61 18 56 25 56 50 56 52 56 The reason is that these parameters can generate inconsistencies when used with the already published group interaction parameters. The inconsistency is caused by the main groups 9, 18, 25, 50, and 52, respectively, whose interaction parameters were completely revised within the consortium (www.unifac.org) but not published up until now. For example, the calculations of alkene−ketone systems require not only the basic parameters of alkanes−ketones (listed in Table 3, where n = 1 and m = 9), but also the parameters for alkenes−ketones (n = 2, m = 9, not published), but revised within the consortium. But the required parameters are only accessible after the planned further publication. To avoid inconsistencies and implicitly possible large errors in applying modified UNIFAC (Dortmund) by then, you should use the consistent list of published modified UNIFAC (Dortmund) parameters available online: http://unifac.ddbst.de/files/unifac/pdf/Pub-parameter.pdf

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AUTHOR INFORMATION

Corresponding Authors

*E-mail: [email protected]. *E-mail: [email protected]. ORCID

Dana Constantinescu: 0000-0003-2119-7837

© XXXX American Chemical Society

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DOI: 10.1021/acs.jced.7b00403 J. Chem. Eng. Data XXXX, XXX, XXX−XXX