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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[716.49; 783.14]	J/mol×K	[743.63; 934.09]
Cp,gas	716.49	J/mol×K	743.63	Joback Calculated Property
Cp,gas	729.92	J/mol×K	775.37	Joback Calculated Property
Cp,gas	742.34	J/mol×K	807.12	Joback Calculated Property
Cp,gas	753.81	J/mol×K	838.86	Joback Calculated Property
Cp,gas	764.39	J/mol×K	870.60	Joback Calculated Property
Cp,gas	774.15	J/mol×K	902.35	Joback Calculated Property
Cp,gas	783.14	J/mol×K	934.09	Joback 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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