AQUA-MER

Experimental data for molecule 103

Basic Information

MolID	PubChemID	Name	PhrName	Formula	Mol Weight (g/mol)	Charge	CAS	InChiKey	SMILES	IUPAC Name
103	7963	4-Methylpyridine; 4-Picoline		C6H7N	93.129	0	108-89-4	FKNQCJSGGFJEIZ-UHFFFAOYSA-N	CC1=CC=NC=C1	4-methylpyridine

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

Solvation Free Energy

MolID	Name	ΔG_solv (kcal/mol)	Reference
103	4-Methylpyridine; 4-Picoline	-4.94	12MNSol
103	4-Methylpyridine; 4-Picoline	-4.94	09MCT
103	4-Methylpyridine; 4-Picoline	-4.93	13FreeSolv

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
103	4-Methylpyridine; 4-Picoline	HL	5.99	25.0		None	17CRC0525				None
103	4-Methylpyridine; 4-Picoline	HL	6.00	25	0.0	None	04MSM	-6.05	7.2		04MSM
103	4-Methylpyridine; 4-Picoline	HL	6.05	25	0.1	None	04MSM				None
103	4-Methylpyridine; 4-Picoline	HL	6.10	25	0.5	None	04MSM	-6.44	6.3		04MSM
103	4-Methylpyridine; 4-Picoline	HL	6.19	25	1.0	None	04MSM				None

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.