AQUA-MER

Experimental data for molecule 21

Basic Information

MolID	PubChemID	Name	PhrName	Formula	Mol Weight (g/mol)	Charge	CAS	InChiKey	SMILES	IUPAC Name
21	4837	Piperazine; 1,4-Diazacyclohexane		C4H10N2	86.138	0	110-85-0	GLUUGHFHXGJENI-UHFFFAOYSA-N	C1CNCCN1	piperazine

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
21	Piperazine; 1,4-Diazacyclohexane	-7.4	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
21	Piperazine; 1,4-Diazacyclohexane	HL	9.73	25.0		None	17CRC0525				None
21	Piperazine; 1,4-Diazacyclohexane	H2L	5.33	25.0		None	17CRC0525				None
21	Piperazine; 1,4-Diazacyclohexane	HL	9.731	25	0.0	None	04MSM	-10.25	10.2		04MSM
21	Piperazine; 1,4-Diazacyclohexane	HL	9.74	25	0.1	None	04MSM	-10.3	10.0		04MSM
21	Piperazine; 1,4-Diazacyclohexane	HL	10.01	25	1.0	None	04MSM	-10.40	10.9		04MSM
21	Piperazine; 1,4-Diazacyclohexane	H2L	5.333	25	0.0	None	04MSM	-7.4	-0.5		04MSM
21	Piperazine; 1,4-Diazacyclohexane	H2L	5.64	25	0.1	None	04MSM	-7.0	2.1		04MSM
21	Piperazine; 1,4-Diazacyclohexane	H2L	6.04	25	1.0	None	04MSM	-8.03	0.7		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.

04MSM	Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8