Chemical Properties of DL-«beta»-Homophenylalanine, N-dimethylaminomethylene-, methyl ester

InChI

InChI=1S/C14H20N2O2/c1-16(2)11-15-13(10-14(17)18-3)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3

InChI Key

XEXIYJWBCDYJSK-UHFFFAOYSA-N

Formula

C14H20N2O2

SMILES

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

Molecular Weight¹

248.32

• 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	0.6122		Relay (1.0) Calculated Property
ΔfG°	111.58	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-246.28	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	88.55	kJ/mol	Relay (1.0) Calculated Property
IE	7.88	eV	Relay (1.0) Calculated Property
log10WS	-1.90		Relay (1.0) Calculated Property
logPoct/wat	1.751		Crippen Calculated Property
McVol	207.460	ml/mol	McGowan Calculated Property
Pc	1916.94	kPa	Joback Calculated Property
Inp	[1778.00; 1778.00]
Inp	1778.00		NIST
Inp	1778.00		NIST
Tboil	591.65	K	Relay (1.0) Calculated Property
Tc	810.20	K	Relay (1.0) Calculated Property
Tfus	320.34	K	Relay (1.0) Calculated Property
Vc	0.736	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to DL-«beta»-Homophenylalanine, 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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