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. 2018 Feb 8;3(2):1653–1662. doi: 10.1021/acsomega.7b01895

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Copyright © 2018 American Chemical Society

This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

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Correlation diagram for the empirical conversion method (ECM). ECM pK_a values are plotted versus with the electrostatic transform method (ETM)²⁷ computed pK_a values for the first data set. The ECM pK_a values are evaluated according to eq 9 using the pK_a values in water obtained with the Jaguar pK_a prediction method (JPM)^28,29 as the basis. The ETM uses the measured pK_a values in water for the transformation to other solvents. The numerical values of the pK_a are listed in Tables S1–S7 of the Supporting Information. The left part of the figure displays all of the data. The right part is a close-up that focuses on the center pH interval.