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

InChI

InChI=1S/C16H18F5NO3/c1-10(2)9-25-13(23)12(8-11-6-4-3-5-7-11)22-14(24)15(17,18)16(19,20)21/h3-7,10,12H,8-9H2,1-2H3,(H,22,24)

InChI Key

OBUMSQYNXSUXLR-UHFFFAOYSA-N

Formula

C16H18F5NO3

SMILES

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

Molecular Weight¹

367.31

• 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°	35.83	kJ/mol	Joback Calculated Property
log10WS	-4.56		Relay (1.0) Calculated Property
logPoct/wat	3.111		Crippen Calculated Property
McVol	240.380	ml/mol	McGowan Calculated Property
Inp	[1666.00; 1666.00]
Inp	1666.00		NIST
Inp	1666.00		NIST
Tboil	565.50	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	[358.54; 799.64]	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			-3.58580e+01
Coefficient B			1.76074e+00
Coefficient C			-1.24510e-03
Coefficient D			3.19860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	358.54	J/mol×K	273.00	Calculated Property
Cp,gas	445.38	J/mol×K	353.78	Calculated Property
Cp,gas	520.41	J/mol×K	434.56	Calculated Property
Cp,gas	584.63	J/mol×K	515.33	Calculated Property
Cp,gas	639.05	J/mol×K	596.11	Calculated Property
Cp,gas	684.69	J/mol×K	676.89	Calculated Property
Cp,gas	722.56	J/mol×K	757.67	Calculated Property
Cp,gas	753.66	J/mol×K	838.44	Calculated Property
Cp,gas	779.02	J/mol×K	919.22	Calculated Property
Cp,gas	799.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

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