Chemical Properties of Benzofuran-2-carboxylic acid (CAS 496-41-3)

InChI

InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

InChI Key

OFFSPAZVIVZPHU-UHFFFAOYSA-N

Formula

C9H6O3

SMILES

O=C(O)c1cc2ccccc2o1

Molecular Weight¹

162.14

CAS

496-41-3

Other Names

• 2,3-benzofuran-2-carboxylic acid
• 2-Benzofurancarboxylic acid
• 2-Carboxybenzofuran
• Benzo[b]furan-2-carboxylic acid
• coumarilic acid
• coumarone-2-carboxylic acid

• 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).
• ρ_s : Solid Density (kg/m³).
• 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	0.7106		Relay (1.0) Calculated Property
ΔfG°	-234.74	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-360.07	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	96.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
log10WS	-2.17		Relay (1.0) Calculated Property
logPoct/wat	2.131		Crippen Calculated Property
McVol	112.060	ml/mol	McGowan Calculated Property
Pc	4412.96	kPa	Relay (1.0-beta) Calculated Property
Tboil	[585.50; 585.70]	K
Tboil	585.70	K	NIST
Tboil	585.50 ± 2.50	K	NIST
Tc	853.26	K	Relay (1.0) Calculated Property
Tfus	465.50 ± 0.50	K	NIST
Vc	0.427	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Benzofuran-2-carboxylic acid.

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
• Experimental and computational thermochemical study of benzofuran, benzothiophene and indole derivatives
• McGowan Method
• NIST Webbook

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