Chemical Properties of Kynurenic acid, methyl ether, methyl ester

InChI

InChI=1S/C12H11NO3/c1-15-11-7-10(12(14)16-2)13-9-6-4-3-5-8(9)11/h3-7H,1-2H3

InChI Key

BTVCFPOAOCFSJK-UHFFFAOYSA-N

Formula

C12H11NO3

SMILES

COC(=O)c1cc(OC)c2ccccc2n1

Molecular Weight¹

217.22

Other Names

• Methyl 4-methoxyquinoline-2-carboxylate
• Quinolin-2-carboxylic acid, 4-methoxy, methyl ester

• 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	0.6342		Relay (... Calculated Property
ΔfG°	-99.52	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-312.82	kJ/mol	Relay (... Calculated Property
ΔvapH°	88.35	kJ/mol	Relay (... Calculated Property
IE	8.12	eV	Relay (... Calculated Property
log10WS	-3.00		Relay (... Calculated Property
logPoct/wat	2.030		Crippen Calculated Property
McVol	160.010	ml/mol	McGowan Calculated Property
Pc	2841.47	kPa	Relay (... Calculated Property ⚠️
Inp	[1889.00; 1965.90]
Inp	1965.90		NIST
Inp	1889.00		NIST
Inp	1965.90		NIST
Inp	1889.00		NIST
Tboil	609.75	K	Relay (... Calculated Property
Tc	858.19	K	Relay (... Calculated Property
Tfus	392.06	K	Relay (... Calculated Property
Vc	0.599	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Kynurenic acid, methyl ether, 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
• McGowan Method
• NIST Webbook

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