Chemical Properties of L-Phenylalanine, N-(trifluoroacetyl)-, methyl ester (CAS 23635-30-5)

InChI

InChI=1S/C12H12F3NO3/c1-19-10(17)9(16-11(18)12(13,14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)/t9-/m1/s1

InChI Key

ZYMGRJXIRUWDLX-SECBINFHSA-N

Formula

C12H12F3NO3

SMILES

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

Molecular Weight¹

275.22

CAS

23635-30-5

Other Names

• Alanine, 3-phenyl-N-(trifluoroacetyl)-, methyl ester, L-
• Alanine, 3-phenyl-N-(trifluoroacetyl)-, methyl ester
• Trifluoroacetyl-L-phenylalanine methyl ester
• N-Trifluoroacetyl-L-phenylalanine methyl ester
• Phe, N-TFA, methyl ester, (L)-
• Phe, N-TFA, methyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.25	kJ/mol	Joback Calculated Property
ΔvapH°	81.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-2.24		Relay (1.0) Calculated Property
logPoct/wat	1.449		Crippen Calculated Property
McVol	180.480	ml/mol	McGowan Calculated Property
Inp	[1442.00; 1462.00]
Inp	1442.00		NIST
Inp	1446.00		NIST
Inp	1455.00		NIST
Inp	1462.00		NIST
Inp	1442.00		NIST
Inp	1446.00		NIST
Tboil	537.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[259.06; 577.13]	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			-1.82490e+01
Coefficient B			1.22542e+00
Coefficient C			-8.19700e-04
Coefficient D			1.89660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.06	J/mol×K	273.00	Calculated Property
Cp,gas	321.08	J/mol×K	353.78	Calculated Property
Cp,gas	375.04	J/mol×K	434.56	Calculated Property
Cp,gas	421.52	J/mol×K	515.33	Calculated Property
Cp,gas	461.13	J/mol×K	596.11	Calculated Property
Cp,gas	494.48	J/mol×K	676.89	Calculated Property
Cp,gas	522.15	J/mol×K	757.67	Calculated Property
Cp,gas	544.75	J/mol×K	838.44	Calculated Property
Cp,gas	562.87	J/mol×K	919.22	Calculated Property
Cp,gas	577.13	J/mol×K	1000.00	Calculated Property

Similar Compounds

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