AQUA-MER

Experimental data for molecule 111

Basic Information

MolID	PubChemID	Name	PhrName	Formula	Mol Weight (g/mol)	Charge	CAS	InChiKey	SMILES	IUPAC Name
111	1049	Pyridine		C5H5N	79.102	0	110-86-1	JUJWROOIHBZHMG-UHFFFAOYSA-N	C1=CC=NC=C1	pyridine

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
111	Pyridine	Hg2+	logK	ML	M; L	25	0.5	NO32-	5.2	-9	-6		04MSM
111	Pyridine	Hg2+	logK	ML2	M; L; L	25	0.5	NO32-	10.0	-17	-11		04MSM
111	Pyridine	Hg2+	logK	ML3	M; L; L; L	25	0.5	NO32-	10.3				04MSM
111	Pyridine	Hg2+	logβ	ML4	M; L; L; L; L	25	0.5	NO32-	10.6				04MSM

Solvation Free Energy

MolID	Name	ΔG_solv (kcal/mol)	Reference
111	Pyridine	-4.69	13FreeSolv
111	Pyridine	-4.7	09MCT
111	Pyridine	-4.7	12MNSol

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
111	Pyridine	HL	5.23	25.0		None	17CRC0525				None
111	Pyridine	HL	5.20	25	0.0	None	04MSM	-4.9	7.4		04MSM
111	Pyridine	HL	5.34	25	0.5	None	04MSM	-5.1	7.3		04MSM

References

RefID	Reference
17CRC0525	"Dissociation Constants of Organic Acids and Bases," in CRC Handbook of Chemistry and Physics, 97th Edition (Internet Version 2017), W. M. Haynes, ed., CRC Press/Taylor & Francis, Boca Raton, FL.
13FreeSolv	David L. Mobley, Experimental and Calculated Small Molecule Hydration Free Energies. eScholarship. Version 0.32.
12MNSol	Marenich et al., Minnesota Solvation Database-version 2012.
04MSM	Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8
09MCT	Marenich et al., J. Phys. Chem. B, 2009, 113 (18) 6378-6396.