Chemical Properties of COUMARIN-3-CARBOXYLIC ACID

InChI

InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)

InChI Key

ACMLKANOGIVEPB-UHFFFAOYSA-N

Formula

C10H6O4

SMILES

O=C(O)c1cc2ccccc2oc1=O

Molecular Weight¹

190.15

Other Names

• 2-Oxobenzopyran-3-carboxylic acid
• 2-oxo-2H-1-benzopyran-3-carboxylic acid
• 2-oxo-2H-chromene-3-carboxylic acid
• 2H-1-Benzopyran-3-carboxylic acid, 2-oxo-
• 2H-1-benzopyran-2-one-3-carboxylic acid
• 3-carboxycoumarin
• Benzopyran-3-carboxylic acid, 2H-1-, 2-oxo
• G 1
• Malonic acid, salicylidene-, «delta»-lactone

• 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).
• 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

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.

Similar Compounds

Find more compounds similar to COUMARIN-3-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
• Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids
• McGowan Method
• NIST Webbook

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