AQUA-MER

Experimental data for molecule 127

Basic Information

MolID	PubChemID	Name	PhrName	Formula	Mol Weight (g/mol)	Charge	CAS	InChiKey	SMILES	IUPAC Name
127	7972	4-Methylmorpholine; N-Methylmorpholine		C5H11NO	101.149	0	109-02-4	SJRJJKPEHAURKC-UHFFFAOYSA-N	CN1CCOCC1	4-methylmorpholine

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
127	4-Methylmorpholine; N-Methylmorpholine	-6.34	09MCT
127	4-Methylmorpholine; N-Methylmorpholine	-6.32	13FreeSolv
127	4-Methylmorpholine; N-Methylmorpholine	-6.34	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
127	4-Methylmorpholine; N-Methylmorpholine	HL	7.38	25.0		None	17CRC0525				None
127	4-Methylmorpholine; N-Methylmorpholine	HL	7.40	25	0.0	None	04MSM	-6.3	12.7		04MSM
127	4-Methylmorpholine; N-Methylmorpholine	HL	7.58	25	0.5	None	04MSM	-6.50	12.9		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.