Chemical Properties of l-Phenylalanine, n-pentafluoropropionyl-, ethyl ester

InChI

InChI=1S/C14H14F5NO3/c1-2-23-11(21)10(8-9-6-4-3-5-7-9)20-12(22)13(15,16)14(17,18)19/h3-7,10H,2,8H2,1H3,(H,20,22)

InChI Key

SWIIZDOASUPMEX-UHFFFAOYSA-N

Formula

C14H14F5NO3

SMILES

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

Molecular Weight¹

339.26

• 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).
• 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°	34.17	kJ/mol	Joback Calculated Property
ΔvapH°	84.97	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.90		Relay (1.0) Calculated Property
logPoct/wat	2.475		Crippen Calculated Property
McVol	212.200	ml/mol	McGowan Calculated Property
Inp	[1541.00; 1541.00]
Inp	1541.00		NIST
Inp	1541.00		NIST
Tboil	543.71	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, 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	[316.42; 695.92]	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			-3.23580e+01
Coefficient B			1.56482e+00
Coefficient C			-1.13310e-03
Coefficient D			2.96560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	316.42	J/mol×K	273.00	Calculated Property
Cp,gas	392.55	J/mol×K	353.78	Calculated Property
Cp,gas	458.01	J/mol×K	434.56	Calculated Property
Cp,gas	513.72	J/mol×K	515.33	Calculated Property
Cp,gas	560.62	J/mol×K	596.11	Calculated Property
Cp,gas	599.66	J/mol×K	676.89	Calculated Property
Cp,gas	631.78	J/mol×K	757.67	Calculated Property
Cp,gas	657.90	J/mol×K	838.44	Calculated Property
Cp,gas	678.97	J/mol×K	919.22	Calculated Property
Cp,gas	695.92	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to l-Phenylalanine, n-pentafluoropropionyl-, ethyl 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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