Chemical Properties of p-Fluoro-L-phenylalanine, N-chlorodifluoroacetyl-, ethyl ester

InChI

InChI=1S/C13H13ClF3NO3/c1-2-21-11(19)10(18-12(20)13(14,16)17)7-8-3-5-9(15)6-4-8/h3-6,10H,2,7H2,1H3,(H,18,20)

InChI Key

MHBNBWPSGRXSLW-UHFFFAOYSA-N

Formula

C13H13ClF3NO3

SMILES

CCOC(=O)C(Cc1ccc(F)cc1)NC(=O)C(F)(F)Cl

Molecular Weight¹

323.69

• 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).
• 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
ΔfG°	-708.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-1008.60	kJ/mol	Joback Calculated Property
ΔfusH°	35.06	kJ/mol	Joback Calculated Property
ΔvapH°	70.06	kJ/mol	Joback Calculated Property
log10WS	-3.60		Crippen Calculated Property
logPoct/wat	2.248		Crippen Calculated Property
McVol	206.810	ml/mol	McGowan Calculated Property
Pc	2117.78	kPa	Joback Calculated Property
Inp	[1245.00; 1245.00]
Inp	1245.00		NIST
Inp	1245.00		NIST
Tboil	740.40	K	Joback Calculated Property
Tc	943.90	K	Joback Calculated Property
Tfus	469.07	K	Joback Calculated Property
Vc	0.806	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[565.41; 622.24]	J/mol×K	[740.40; 943.90]
Cp,gas	565.41	J/mol×K	740.40	Joback Calculated Property
Cp,gas	576.91	J/mol×K	774.32	Joback Calculated Property
Cp,gas	587.54	J/mol×K	808.23	Joback Calculated Property
Cp,gas	597.35	J/mol×K	842.15	Joback Calculated Property
Cp,gas	606.37	J/mol×K	876.07	Joback Calculated Property
Cp,gas	614.65	J/mol×K	909.98	Joback Calculated Property
Cp,gas	622.24	J/mol×K	943.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to p-Fluoro-L-phenylalanine, N-chlorodifluoroacetyl-, ethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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