Chemical Properties of L-Phenylalanine, N-acetyl-, methyl ester

InChI

InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1

InChI Key

IKGHIFGXPVLPFD-NSHDSACASA-N

Formula

C12H15NO3

SMILES

COC(=O)[C@H](Cc1ccccc1)NC(C)=O

Molecular Weight¹

221.26

Other Names

• Alanine, N-acetyl-3-phenyl-, methyl ester, L-
• (S)-N-Acetyl-3-phenylalanine methyl ester
• Acetyl-L-phenylalanine methyl ester
• Methyl N-acetyl-L-phenylalaninate
• N-Acetyl-L-phenylalanine methyl ester
• N-Acetylphenylalanine methyl ester
• Methyl (S)-2-(acetylamino)-3-phenylpropanoate
• Methyl N-acetylphenylalaninate

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-463.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.42	kJ/mol	Joback Calculated Property
ΔvapH°	87.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-1.83		Relay (1.0) Calculated Property
logPoct/wat	0.907		Crippen Calculated Property
McVol	175.170	ml/mol	McGowan Calculated Property
Inp	[1714.60; 1714.60]
Inp	1714.60		NIST
Inp	1714.60		NIST
Tboil	575.64	K	Relay (1.0) Calculated Property
Tfus	327.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[235.92; 554.45]	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			-1.20490e+01
Coefficient B			1.06424e+00
Coefficient C			-5.98700e-04
Coefficient D			1.00960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.92	J/mol×K	273.00	Calculated Property
Cp,gas	293.99	J/mol×K	353.78	Calculated Property
Cp,gas	345.65	J/mol×K	434.56	Calculated Property
Cp,gas	391.21	J/mol×K	515.33	Calculated Property
Cp,gas	431.00	J/mol×K	596.11	Calculated Property
Cp,gas	465.32	J/mol×K	676.89	Calculated Property
Cp,gas	494.51	J/mol×K	757.67	Calculated Property
Cp,gas	518.89	J/mol×K	838.44	Calculated Property
Cp,gas	538.76	J/mol×K	919.22	Calculated Property
Cp,gas	554.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Phenylalanine, N-acetyl-, methyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.