Chemical Properties of phenylalanine, trifluoroacetyl-isopropyl ester

InChI

InChI=1S/C14H16F3NO3/c1-9(2)21-12(19)11(18-13(20)14(15,16)17)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,18,20)

InChI Key

YULLKCJHWWNQEE-UHFFFAOYSA-N

Formula

C14H16F3NO3

SMILES

CC(C)OC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F

Molecular Weight¹

303.28

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.90	kJ/mol	Joback Calculated Property
log10WS	-2.79		Relay (1.0) Calculated Property
logPoct/wat	2.228		Crippen Calculated Property
McVol	208.660	ml/mol	McGowan Calculated Property
Inp	[1571.00; 1571.00]
Inp	1571.00		NIST
Inp	1571.00		NIST
Tboil	543.31	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, 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	[301.17; 680.85]	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			-2.17490e+01
Coefficient B			1.42134e+00
Coefficient C			-9.31700e-04
Coefficient D			2.12960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	301.17	J/mol×K	273.00	Calculated Property
Cp,gas	373.91	J/mol×K	353.78	Calculated Property
Cp,gas	437.44	J/mol×K	434.56	Calculated Property
Cp,gas	492.43	J/mol×K	515.33	Calculated Property
Cp,gas	539.56	J/mol×K	596.11	Calculated Property
Cp,gas	579.50	J/mol×K	676.89	Calculated Property
Cp,gas	612.93	J/mol×K	757.67	Calculated Property
Cp,gas	640.51	J/mol×K	838.44	Calculated Property
Cp,gas	662.93	J/mol×K	919.22	Calculated Property
Cp,gas	680.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to phenylalanine, trifluoroacetyl-isopropyl 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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