Chemical Properties of «beta»-Alanine, N-(3-methoxybenzoyl)-, isobutyl ester

InChI

InChI=1S/C15H21NO4/c1-11(2)10-20-14(17)7-8-16-15(18)12-5-4-6-13(9-12)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,18)

InChI Key

MIGNQEYWFONBNO-UHFFFAOYSA-N

Formula

C15H21NO4

SMILES

COc1cccc(C(=O)NCCC(=O)OCC(C)C)c1

Molecular Weight¹

279.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-682.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.99	kJ/mol	Joback Calculated Property
ΔvapH°	96.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
logPoct/wat	2.014		Crippen Calculated Property
McVol	223.310	ml/mol	McGowan Calculated Property
Inp	[2293.00; 2293.00]
Inp	2293.00		NIST
Inp	2293.00		NIST
Tboil	632.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[317.52; 724.68]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.50230e+01
Coefficient B			1.22656e+00
Coefficient C			-5.83860e-04
Coefficient D			5.69600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	317.52	J/mol×K	273.00	Calculated Property
Cp,gas	388.40	J/mol×K	353.78	Calculated Property
Cp,gas	452.45	J/mol×K	434.56	Calculated Property
Cp,gas	509.85	J/mol×K	515.33	Calculated Property
Cp,gas	560.78	J/mol×K	596.11	Calculated Property
Cp,gas	605.42	J/mol×K	676.89	Calculated Property
Cp,gas	643.95	J/mol×K	757.67	Calculated Property
Cp,gas	676.55	J/mol×K	838.44	Calculated Property
Cp,gas	703.40	J/mol×K	919.22	Calculated Property
Cp,gas	724.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-methoxybenzoyl)-, isobutyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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