Figure 5.

Correlation diagram for the empirical conversion method (ECM). ECM (converted) pK_a values are plotted versus the electrostatic transform method (ETM)²⁷ computed pK_a values for the second data set. The latter are based on measured pK_a values in DMSO. The ECM pK_a values are evaluated according to eq 9 using preliminary pK_a values in DMSO obtained with the Jaguar pK_a prediction method (JPM)^28,29 as the basis. The number of compounds for the individual molecular families is given in the rectangular brackets. Outliers where the pK_a values differ by more than 1.5 pH units are denoted with “+”. The numerical values of the pK_a are listed in Tables S8–S12 of the Supporting Information.