Chemical Properties of L-Phenylalanine, N-(trifluoroacetyl)-, butyl ester (CAS 52574-47-7)

InChI

InChI=1S/C15H18F3NO3/c1-2-3-9-22-13(20)12(19-14(21)15(16,17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,19,21)

InChI Key

APGGCCFPMAPWKS-UHFFFAOYSA-N

Formula

C15H18F3NO3

SMILES

CCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F

Molecular Weight¹

317.30

CAS

52574-47-7

Other Names

• Phe, butyl ester, TFA
• Phe, TFA, butyl ester
• Alanine, 3-phenyl-N-(trifluoroacetyl)-, butyl ester, L-
• Phe TFA Bu

• 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	0.6596		Relay (1.0) Calculated Property
ΔfG°	-669.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-1158.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.43	kJ/mol	Joback Calculated Property
ΔvapH°	84.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.27	eV	Relay (1.0) Calculated Property
log10WS	-3.38		Relay (1.0) Calculated Property
logPoct/wat	2.620		Crippen Calculated Property
McVol	222.750	ml/mol	McGowan Calculated Property
Pc	1869.17	kPa	Joback Calculated Property
Inp	[1678.00; 1678.00]
Inp	1678.00		NIST
Inp	1678.00		NIST
Tboil	572.10	K	Relay (1.0) Calculated Property
Tc	752.06	K	Relay (1.0) Calculated Property
Tfus	319.96	K	Relay (1.0) Calculated Property
Vc	0.788	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[648.43; 716.04]	J/mol×K	[743.75; 939.57]
Cp,gas	648.43	J/mol×K	743.75	Joback Calculated Property
Cp,gas	661.88	J/mol×K	776.39	Joback Calculated Property
Cp,gas	674.40	J/mol×K	809.02	Joback Calculated Property
Cp,gas	686.03	J/mol×K	841.66	Joback Calculated Property
Cp,gas	696.82	J/mol×K	874.29	Joback Calculated Property
Cp,gas	706.80	J/mol×K	906.93	Joback Calculated Property
Cp,gas	716.04	J/mol×K	939.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Phenylalanine, N-(trifluoroacetyl)-, butyl ester.

Sources

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

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