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

InChI

InChI=1S/C18H27NO3/c1-3-4-5-6-10-13-17(20)19-16(18(21)22-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3,(H,19,20)

InChI Key

OUCOUUMRVGYPMW-UHFFFAOYSA-N

Formula

C18H27NO3

SMILES

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

Molecular Weight¹

305.41

• 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	0.8151		Relay (1.0) Calculated Property
ΔfG°	-62.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-597.75	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.38	kJ/mol	Joback Calculated Property
ΔvapH°	104.40	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-4.01		Relay (1.0) Calculated Property
logPoct/wat	3.247		Crippen Calculated Property
McVol	259.710	ml/mol	McGowan Calculated Property
Pc	1619.37	kPa	Joback Calculated Property
Inp	[2222.00; 2222.00]
Inp	2222.00		NIST
Inp	2222.00		NIST
Tboil	613.08	K	Relay (1.0) Calculated Property
Tc	843.08	K	Relay (1.0) Calculated Property
Tfus	326.24	K	Relay (1.0) Calculated Property
Vc	0.936	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[792.02; 870.06]	J/mol×K	[817.81; 1021.72]
Cp,gas	792.02	J/mol×K	817.81	Joback Calculated Property
Cp,gas	807.59	J/mol×K	851.80	Joback Calculated Property
Cp,gas	822.09	J/mol×K	885.78	Joback Calculated Property
Cp,gas	835.54	J/mol×K	919.77	Joback Calculated Property
Cp,gas	848.00	J/mol×K	953.75	Joback Calculated Property
Cp,gas	859.49	J/mol×K	987.74	Joback Calculated Property
Cp,gas	870.06	J/mol×K	1021.72	Joback Calculated Property

Similar Compounds

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

Sources

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

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