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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-1050.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-1449.56	kJ/mol	Joback Calculated Property
ΔfusH°	34.25	kJ/mol	Joback Calculated Property
ΔvapH°	68.37	kJ/mol	Joback Calculated Property
log10WS	-4.30		Crippen Calculated Property
logPoct/wat	3.111		Crippen Calculated Property
McVol	240.380	ml/mol	McGowan Calculated Property
Pc	1636.45	kPa	Joback Calculated Property
Inp	[1666.00; 1666.00]
Inp	1666.00		NIST
Inp	1666.00		NIST
Tboil	761.50	K	Joback Calculated Property
Tc	954.28	K	Joback Calculated Property
Tfus	449.04	K	Joback Calculated Property
Vc	0.945	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[721.29; 787.31]	J/mol×K	[761.50; 954.28]
Cp,gas	721.29	J/mol×K	761.50	Joback Calculated Property
Cp,gas	734.48	J/mol×K	793.63	Joback Calculated Property
Cp,gas	746.72	J/mol×K	825.76	Joback Calculated Property
Cp,gas	758.06	J/mol×K	857.89	Joback Calculated Property
Cp,gas	768.56	J/mol×K	890.02	Joback Calculated Property
Cp,gas	778.29	J/mol×K	922.15	Joback Calculated Property
Cp,gas	787.31	J/mol×K	954.28	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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