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

Table 2. Parameters Shifting pK_a Values from Water to Me₂SO for the Second Data Set Consisting of Five Molecular Families as Depicted in Figure 4 ^a.

		ΔpK_a, eq 9, relative to water
No.	molecular family	based on ETM	based on JPM
17	squaramides	4.60	4.50
14	thiourea-compounds	3.70	1.40
8	cyano-compounds	6.40	6.00
23	keto-compounds	6.30	6.20
14	BINOL-compounds	2.40	2.60

The first column gives the number of compounds considered for the corresponding molecular family. The last two columns contain the values of the pK_a shift parameter ΔpK_a. They convert the pK_a values from water to Me₂SO according to eq 9. In this application, the shift parameters are determined by converting the measured pK_a values in Me₂SO to the corresponding values in water. The third column contains the values of ΔpK_a obtained by using the pK_a values in water that were computed with the electrostatic transform method (ETM), whereas in the last column ΔpK_a are obtained using the pK_a values in water computed with the Jaguar pK_a prediction method (JPM).

Table 2. Parameters Shifting pKa Values from Water to Me2SO for the Second Data Set Consisting of Five Molecular Families as Depicted in Figure 4a.

Table 2. Parameters Shifting pK_a Values from Water to Me₂SO for the Second Data Set Consisting of Five Molecular Families as Depicted in Figure 4 ^a.