Chemical Properties of l-Phenylalanine, N-(4-fluorobenzoyl)-, methyl ester

InChI

InChI=1S/C17H16FNO3/c1-22-17(21)15(11-12-5-3-2-4-6-12)19-16(20)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,19,20)

InChI Key

NUEPYHOVUXEGDD-UHFFFAOYSA-N

Formula

C17H16FNO3

SMILES

COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(F)cc1

Molecular Weight¹

301.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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
ΔfusH°	38.10	kJ/mol	Joback Calculated Property
log10WS	-3.85		Relay (1.0) Calculated Property
logPoct/wat	2.340		Crippen Calculated Property
McVol	223.630	ml/mol	McGowan Calculated Property
Inp	[2196.00; 2196.00]
Inp	2196.00		NIST
Inp	2196.00		NIST
Tboil	637.55	K	Relay (1.0) Calculated Property
Tfus	354.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[295.48; 697.91]	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			-3.01090e+01
Coefficient B			1.41262e+00
Coefficient C			-8.51260e-04
Coefficient D			1.66660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	295.48	J/mol×K	273.00	Calculated Property
Cp,gas	370.48	J/mol×K	353.78	Calculated Property
Cp,gas	436.68	J/mol×K	434.56	Calculated Property
Cp,gas	494.60	J/mol×K	515.33	Calculated Property
Cp,gas	544.78	J/mol×K	596.11	Calculated Property
Cp,gas	587.74	J/mol×K	676.89	Calculated Property
Cp,gas	624.00	J/mol×K	757.67	Calculated Property
Cp,gas	654.10	J/mol×K	838.44	Calculated Property
Cp,gas	678.56	J/mol×K	919.22	Calculated Property
Cp,gas	697.91	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to l-Phenylalanine, N-(4-fluorobenzoyl)-, 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.
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