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

• Δ_fH°_gas : Enthalpy of formation 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).
• ρ_s : Solid Density (kg/m³).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-360.07	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
Tboil	[585.50; 585.70]	K
Tboil	585.70	K	NIST
Tboil	585.50 ± 2.50	K	NIST
Tfus	465.50 ± 0.50	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.