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

InChI

InChI=1S/C16H18F5NO3/c1-2-3-9-25-13(23)12(10-11-7-5-4-6-8-11)22-14(24)15(17,18)16(19,20)21/h4-8,12H,2-3,9-10H2,1H3,(H,22,24)

InChI Key

AYCLHSDTIGUZDL-UHFFFAOYSA-N

Formula

C16H18F5NO3

SMILES

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

Molecular Weight¹

367.31

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.7092		Relay (1.0) Calculated Property
ΔfG°	-1048.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-1608.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.77	kJ/mol	Joback Calculated Property
ΔvapH°	87.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-4.59		Relay (1.0) Calculated Property
logPoct/wat	3.255		Crippen Calculated Property
McVol	240.380	ml/mol	McGowan Calculated Property
Pc	1625.91	kPa	Joback Calculated Property
Inp	[1709.00; 1709.00]
Inp	1709.00		NIST
Inp	1709.00		NIST
Tboil	567.21	K	Relay (1.0) Calculated Property
Tc	733.35	K	Relay (1.0) Calculated Property
Tfus	312.77	K	Relay (1.0) Calculated Property
Vc	0.854	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[720.72; 786.21]	J/mol×K	[761.94; 952.51]
Cp,gas	720.72	J/mol×K	761.94	Joback Calculated Property
Cp,gas	733.76	J/mol×K	793.70	Joback Calculated Property
Cp,gas	745.86	J/mol×K	825.46	Joback Calculated Property
Cp,gas	757.10	J/mol×K	857.22	Joback Calculated Property
Cp,gas	767.53	J/mol×K	888.98	Joback Calculated Property
Cp,gas	777.22	J/mol×K	920.74	Joback Calculated Property
Cp,gas	786.21	J/mol×K	952.51	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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