Chemical Properties of l-Phenylalanine, N-(m-toluoyl)-, methyl ester

InChI

InChI=1S/C18H19NO3/c1-13-7-6-10-15(11-13)17(20)19-16(18(21)22-2)12-14-8-4-3-5-9-14/h3-11,16H,12H2,1-2H3,(H,19,20)

InChI Key

WBCFPPWDOFCQMO-UHFFFAOYSA-N

Formula

C18H19NO3

SMILES

COC(=O)C(Cc1ccccc1)N=C(O)c1cccc(C)c1

Molecular Weight¹

297.35

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.8252		Relay (1.0) Calculated Property
ΔfG°	-1.43	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-366.06	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	124.59	kJ/mol	Relay (1.0) Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
log10WS	-3.38		Relay (1.0) Calculated Property
logPoct/wat	3.084		Crippen Calculated Property
McVol	235.950	ml/mol	McGowan Calculated Property
Pc	1970.05	kPa	Joback Calculated Property
Inp	[2332.00; 2332.00]
Inp	2332.00		NIST
Inp	2332.00		NIST
Tboil	652.76	K	Relay (1.0) Calculated Property
Tc	923.03	K	Relay (1.0) Calculated Property
Tfus	352.89	K	Relay (1.0) Calculated Property
Vc	0.823	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to l-Phenylalanine, N-(m-toluoyl)-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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