Chemical Properties of DL-Phenylalanine, N-dimethylaminomethylene-, methyl ester

InChI

InChI=1S/C13H18N2O2/c1-15(2)10-14-12(13(16)17-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3

InChI Key

LERRDKPNOROUQK-UHFFFAOYSA-N

Formula

C13H18N2O2

SMILES

COC(=O)C(Cc1ccccc1)N=CN(C)C

Molecular Weight¹

234.29

• 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	0.5746		Relay (1.0) Calculated Property
ΔfG°	107.75	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-207.97	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	83.63	kJ/mol	Relay (1.0) Calculated Property
IE	7.69	eV	Relay (1.0) Calculated Property
log10WS	-1.90		Relay (1.0) Calculated Property
logPoct/wat	1.361		Crippen Calculated Property
McVol	193.370	ml/mol	McGowan Calculated Property
Pc	2088.84	kPa	Joback Calculated Property
Inp	[1752.00; 1753.00]
Inp	1752.00		NIST
Inp	1753.00		NIST
Inp	1752.00		NIST
Tboil	583.42	K	Relay (1.0) Calculated Property
Tc	792.27	K	Relay (1.0) Calculated Property
Tfus	307.07	K	Relay (1.0) Calculated Property
Vc	0.684	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to DL-Phenylalanine, N-dimethylaminomethylene-, 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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