Chemical Properties of l-Phenylalanine, N-(3-fluorobenzoyl)-, methyl ester

InChI

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

InChI Key

SQUNXHNZPDBHRA-UHFFFAOYSA-N

Formula

C17H16FNO3

SMILES

COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(F)c1

Molecular Weight¹

301.31

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6699		Relay (1.0) Calculated Property
ΔfG°	-163.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-536.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.52	kJ/mol	Joback Calculated Property
ΔvapH°	109.47	kJ/mol	Relay (1.0) Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	-3.86		Relay (1.0) Calculated Property
logPoct/wat	2.340		Crippen Calculated Property
McVol	223.630	ml/mol	McGowan Calculated Property
Pc	2229.20	kPa	Joback Calculated Property
Inp	[2190.00; 2190.00]
Inp	2190.00		NIST
Inp	2190.00		NIST
Tboil	633.33	K	Relay (1.0) Calculated Property
Tc	904.49	K	Relay (1.0) Calculated Property
Tfus	348.99	K	Relay (1.0) Calculated Property
Vc	0.787	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[647.33; 708.50]	J/mol×K	[825.86; 1054.31]
Cp,gas	647.33	J/mol×K	825.86	Joback Calculated Property
Cp,gas	660.26	J/mol×K	863.94	Joback Calculated Property
Cp,gas	672.02	J/mol×K	902.01	Joback Calculated Property
Cp,gas	682.68	J/mol×K	940.09	Joback Calculated Property
Cp,gas	692.27	J/mol×K	978.16	Joback Calculated Property
Cp,gas	700.86	J/mol×K	1016.24	Joback Calculated Property
Cp,gas	708.50	J/mol×K	1054.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Phenylalanine, N-(3-fluorobenzoyl)-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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