AQUA-MER

Experimental data for molecule 151

Basic Information

MolID	PubChemID	Name	PhrName	Formula	Mol Weight (g/mol)	Charge	CAS	InChiKey	SMILES	IUPAC Name
151	6514	3-Mercaptopropanoic acid	Thiol_ooooag	C3H6O2S	106.139	0	107-96-0	DKIDEFUBRARXTE-UHFFFAOYSA-N	C(CS)C(=O)O	3-sulfanylpropanoic acid

Stability Constants

MolID	Name	Metal	Constant	Species	Reactants	T (°C)	Ionic Strength (M)	Electrolyte	logβ (or logK)	Δ_rH° (kcal/mol)	Δ_rS° (kcal/mol)	Δ_rG° (kcal/mol)	Ref. for Thermal Dynamics Data
151	3-Mercaptopropanoic acid	Hg2+	logβ	MLH	M; L; H	25	0.1	NaNO3	35.33	-31.1	57.7	-48.21	11CCFGS
151	3-Mercaptopropanoic acid	Hg2+	logβ	ML	M; L	25	0.1	NaNO3	32.10	-30.6	44.1	-46.18	11CCFGS
151	3-Mercaptopropanoic acid	Hg2+	logβ	ML2	M; L; L	25	0.1	NaNO3	39.54	-39.2	49.7	-53.94	11CCFGS

Solvation Free Energy

MolID	Name	ΔG_solv (kcal/mol)	Reference

pK_a

MolID	Name	Species	pK_a	T (°C)	Ionic Strength (M)	Electrolyte	Ref. for pK_a	Δ_rH° (kcal/mol)	Δ_rS° (kcal/mol)	Δ_rG° (kcal/mol)	Ref. for Thermal Dynamics Data
151	3-Mercaptopropanoic acid	HL	10.106	25	0.1	NaNO3	11CCFGS	-4.99			11CCFGS
151	3-Mercaptopropanoic acid	H2L	4.175	25	0.1	NaNO3	11CCFGS	-0.52			11CCFGS
151	3-Mercaptopropanoic acid	HL	10.84	25	0.0	None	04MSM				None
151	3-Mercaptopropanoic acid	HL	10.25	25	0.1	None	04MSM	-6.1	26.4		04MSM
151	3-Mercaptopropanoic acid	HL	10.10	25	0.5	None	04MSM				None
151	3-Mercaptopropanoic acid	H2L	4.33	25	0.0	None	04MSM				None
151	3-Mercaptopropanoic acid	H2L	4.21	25	0.1	None	04MSM				None
151	3-Mercaptopropanoic acid	H2L	4.15	25	0.5	None	04MSM		18.1		04MSM
151	3-Mercaptopropanoic acid	H2L		25	1.0	KCl	04MSM	-0.28			04MSM

References

RefID	Reference
11CCFGS	Cardiano, P.; Cucinotta, D.; Foti, C.; Giuffre, O.; Sammartano, S. Potentiometric, Calorimetric, and 1H NMR Investigation on Hg2+-Mercaptocarboxylate Interaction in Aqueous Solution, J. Chem. Eng. Data, 2011, 56, 1995-2004.
04MSM	Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8