Chemical Properties of 4-Methoxycoumarin (CAS 20280-81-3)

InChI

InChI=1S/C10H8O3/c1-12-9-6-10(11)13-8-5-3-2-4-7(8)9/h2-6H,1H3

InChI Key

MLCMXDYMSAZNPC-UHFFFAOYSA-N

Formula

C10H8O3

SMILES

COc1cc(=O)oc2ccccc12

Molecular Weight¹

176.17

CAS

20280-81-3

Other Names

• 2(1H)-Benzopyran-2-one, 4-methoxy
• 4-Hydroxycoumarin, methyl ether
• Coumarin, 4-methoxy-

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-307.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
log10WS	-2.53		Relay (1.0) Calculated Property
logPoct/wat	1.802		Crippen Calculated Property
McVol	126.150	ml/mol	McGowan Calculated Property
Pc	3600.62	kPa	Relay (1.0-beta) Calculated Property
Inp	[1789.20; 1844.00]
Inp	1844.00		NIST
Inp	1789.20		NIST
Inp	1789.20		NIST
Tboil	602.90	K	Relay (1.0) Calculated Property
Tc	807.49	K	Relay (1.0) Calculated Property
Tfus	363.18	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 4-Methoxycoumarin.

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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