Chemical Properties of Ethyl 3-coumarincarboxylate (CAS 1846-76-0)

InChI

InChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3

InChI Key

XKHPEMKBJGUYCM-UHFFFAOYSA-N

Formula

C12H10O4

SMILES

CCOC(=O)c1cc2ccccc2oc1=O

Molecular Weight¹

218.21

CAS

1846-76-0

Other Names

• 1,2-Benzopyran-2-one-3-carboxylic acid, ethyl ester
• 2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, ethyl ester
• 3-Carbethoxycoumarin
• 3-Ethoxycarbonylcoumarin
• Coumarin-3-carboxylic acid ethyl ester
• Ethyl coumarin-3-carboxylate

• ω : Acentric Factor.
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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Similar Compounds

Find more compounds similar to Ethyl 3-coumarincarboxylate.

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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