AQUA-MER

Experimental data for molecule 106

Basic Information

MolID	PubChemID	Name	PhrName	Formula	Mol Weight (g/mol)	Charge	CAS	InChiKey	SMILES	IUPAC Name
106	8007	Butylamine	Amine_ooooio	C4H11N	73.139	0	109-73-9	HQABUPZFAYXKJW-UHFFFAOYSA-N	CCCCN	butan-1-amine

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
106	Butylamine	Hg2+	logK	ML	M; L	25	0.5	None	8.74				04MSM
106	Butylamine	Hg2+	logK	ML2	M; L; L	25	0.5	None	18.14				04MSM
106	Butylamine	Hg2+	logK	ML3	M; L; L; L	25	0.5	None	19.0				04MSM
106	Butylamine	Hg2+	logK	ML4	M; L; L; L; L	25	0.5	None	20.0				04MSM

Solvation Free Energy

MolID	Name	ΔG_solv (kcal/mol)	Reference
106	Butylamine	-4.29	12MNSol
106	Butylamine	-4.24	13FreeSolv
106	Butylamine	-4.29	09MCT

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
106	Butylamine	HL	10.6	25.0		None	17CRC0525				None
106	Butylamine	HL	10.640	25	0.0	None	04MSM	-13.93	2.0		04MSM
106	Butylamine	HL	10.66	25	0.1	None	04MSM	-14.00	1.9		04MSM
106	Butylamine	HL	10.75	25	0.5	KNO3	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.