Chemical Properties of L-phenylalanine, n-(4-butylbenzoyl)-, methyl ester

InChI

InChI=1S/C21H25NO3/c1-3-4-8-16-11-13-18(14-12-16)20(23)22-19(21(24)25-2)15-17-9-6-5-7-10-17/h5-7,9-14,19H,3-4,8,15H2,1-2H3,(H,22,23)

InChI Key

AXCCLNAVUHVWCT-UHFFFAOYSA-N

Formula

C21H25NO3

SMILES

CCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1

Molecular Weight¹

339.43

• 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	0.8211		Relay (1.0) Calculated Property
ΔfG°	-11.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-441.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.38	kJ/mol	Joback Calculated Property
ΔvapH°	119.52	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
log10WS	-4.87		Relay (1.0) Calculated Property
logPoct/wat	3.543		Crippen Calculated Property
McVol	278.220	ml/mol	McGowan Calculated Property
Pc	1602.56	kPa	Joback Calculated Property
Inp	[2926.00; 2926.00]
Inp	2926.00		NIST
Inp	2926.00		NIST
Tboil	669.87	K	Relay (1.0) Calculated Property
Tc	932.95	K	Relay (1.0) Calculated Property
Tfus	343.72	K	Relay (1.0) Calculated Property
Vc	0.990	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[862.63; 928.77]	J/mol×K	[900.24; 1125.43]
Cp,gas	862.63	J/mol×K	900.24	Joback Calculated Property
Cp,gas	876.72	J/mol×K	937.77	Joback Calculated Property
Cp,gas	889.49	J/mol×K	975.30	Joback Calculated Property
Cp,gas	901.01	J/mol×K	1012.84	Joback Calculated Property
Cp,gas	911.35	J/mol×K	1050.37	Joback Calculated Property
Cp,gas	920.59	J/mol×K	1087.90	Joback Calculated Property
Cp,gas	928.77	J/mol×K	1125.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-phenylalanine, n-(4-butylbenzoyl)-, methyl ester.

Sources

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

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