. 2023 Aug 21;8(35):31984–31997. doi: 10.1021/acsomega.3c03804

Table 2. Predicted pK_a(XH⁺)_P and the Determined pK_a(XH⁺)_D of 10 XH⁺ in Acetonitrile, along with the Differences (ΔpK_a) between Predicted pK_a(XH⁺)_P and Determined pK_a(XH⁺)_D.

XH⁺	predicted pK_a(XH⁺)_P	determined pK_a(XH⁺)_D^a	ΔpK_a^b
1H⁺	11.33	12.30	–0.97
2H⁺	13.24	13.32	–0.08
5H⁺	14.09	14.47	–0.38
10H⁺	13.15	13.66	–0.51
13H⁺	14.26	14.17	0.09
15H⁺	8.21	8.04	0.17
18H⁺	13.65	14.52	–0.87
21H⁺	17.20	17.62	–0.42
23H⁺	8.73	8.50	0.23
78H⁺	6.97	7.16	–0.19

Data are from ref (18).

ΔpK_a = pK_a(XH⁺)_P – pK_a(XH⁺)_D.

Table 2. Predicted pKa(XH+)P and the Determined pKa(XH+)D of 10 XH+ in Acetonitrile, along with the Differences (ΔpKa) between Predicted pKa(XH+)P and Determined pKa(XH+)D.