. 2024 Jan 30;14(6):4179–4187. doi: 10.1039/d3ra08460d

Calculated pK_a and f.

Comp.	Group	pK_a		f (pH = 7.40)^c
3CQA	COOH	1	3.95^a	H₃A	0.000
	O6′–H	2	8.00^b	H₂A⁻	0.799
	O7′–H	3	12.59^b	HA²⁻	0.201
				A³⁻	0.000
4CQA	COOH	1	4.14^a	H₃A	0.000
	O6′–H	2	7.97^b	H₂A⁻	0.788
	O7′–H	3	12.52^b	HA²⁻	0.212
				A³⁻	0.000
5CQA	COOH	1	3.95^a	H₃A	0.000
	O6′–H	2	8.22^b	H₂A⁻	0.868
	O7′–H	3	12.27^b	HA²⁻	0.131
				A³⁻	0.000

Ref. 66.

Calculated in this work.

f Molar fraction.

Calculated pKa and f.