Chemical Properties of 2-([(Dimethylamino)methylene]amino)-3-(3-chloro-4-ethyloxy-phenyl)propanoic acid, ethyl ester

InChI

InChI=1S/C16H23ClN2O3/c1-5-21-15-8-7-12(9-13(15)17)10-14(16(20)22-6-2)18-11-19(3)4/h7-9,11,14H,5-6,10H2,1-4H3

InChI Key

JQSFWELLVBCENF-UHFFFAOYSA-N

Formula

C16H23ClN2O3

SMILES

CCOC(=O)C(Cc1ccc(OCC)c(Cl)c1)N=CN(C)C

Molecular Weight¹

326.82

Other Names

• (E)-Ethyl 3-(3-chloro-4-ethoxyphenyl)-2-([(dimethylamino)methylene]amino)propanoate
• 2-{[(Dimethylamino)methylene]amino}-3-(3-chloro-4-ethyloxy-phenyl)propanoic acid, ethyl ester
• (E)-Ethyl 3-(3-chloro-4-ethoxyphenyl)-2-{[(dimethylamino)methylene]amino}propanoate

• 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	0.7601		Relay (... Calculated Property
ΔfG°	-47.07	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-487.43	kJ/mol	Relay (... Calculated Property
ΔvapH°	95.28	kJ/mol	Relay (... Calculated Property
IE	7.34	eV	Relay (... Calculated Property
log10WS	-3.57		Relay (... Calculated Property
logPoct/wat	2.803		Crippen Calculated Property
McVol	253.750	ml/mol	McGowan Calculated Property
Pc	1525.88	kPa	Joback Calculated Property
Inp	[2277.00; 2277.00]
Inp	2277.00		NIST
Inp	2277.00		NIST
Tboil	622.52	K	Relay (... Calculated Property
Tc	850.03	K	Relay (... Calculated Property
Tfus	336.12	K	Relay (... Calculated Property
Vc	0.910	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2-([(Dimethylamino)methylene]amino)-3-(3-chloro-4-ethyloxy-phenyl)propanoic acid, ethyl 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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