Chemical Properties of l-Phenylalanine, N-butyryl-, methyl ester

InChI

InChI=1S/C14H19NO3/c1-3-7-13(16)15-12(14(17)18-2)10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3,(H,15,16)

InChI Key

RBBWRWZNNKHWQT-UHFFFAOYSA-N

Formula

C14H19NO3

SMILES

CCCC(=O)NC(Cc1ccccc1)C(=O)OC

Molecular Weight¹

249.31

• 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	0.6554		Relay (1.0) Calculated Property
ΔfG°	-96.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-510.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.02	kJ/mol	Joback Calculated Property
ΔvapH°	92.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-2.45		Relay (1.0) Calculated Property
logPoct/wat	1.687		Crippen Calculated Property
McVol	203.350	ml/mol	McGowan Calculated Property
Pc	2265.42	kPa	Joback Calculated Property
Inp	[1819.00; 1819.00]
Inp	1819.00		NIST
Inp	1819.00		NIST
Tboil	580.31	K	Relay (1.0) Calculated Property
Tc	801.05	K	Relay (1.0) Calculated Property
Tfus	322.76	K	Relay (1.0) Calculated Property
Vc	0.720	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[568.61; 641.37]	J/mol×K	[726.29; 936.72]
Cp,gas	568.61	J/mol×K	726.29	Joback Calculated Property
Cp,gas	583.12	J/mol×K	761.36	Joback Calculated Property
Cp,gas	596.63	J/mol×K	796.43	Joback Calculated Property
Cp,gas	609.18	J/mol×K	831.51	Joback Calculated Property
Cp,gas	620.80	J/mol×K	866.58	Joback Calculated Property
Cp,gas	631.52	J/mol×K	901.65	Joback Calculated Property
Cp,gas	641.37	J/mol×K	936.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Phenylalanine, N-butyryl-, methyl ester.

Sources

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

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