Chemical Properties of 7-Ethoxycoumarin (CAS 31005-02-4)

InChI

InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3

InChI Key

LIFAQMGORKPVDH-UHFFFAOYSA-N

Formula

C11H10O3

SMILES

CCOc1ccc2ccc(=O)oc2c1

Molecular Weight¹

190.20

CAS

31005-02-4

Other Names

• 2H-1-Benzopyran-2-one, 7-ethoxy-
• 2H-1-benzopyran-2-one, 6-methoxy-4-methyl-
• 6-methoxy-4-methylcoumarin
• Coumarin, 7-ethoxy-
• Ethylumbelliferone

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• 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	-346.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.31	kJ/mol	Standard molar enthalpies of formation in the crystalline phase of 7-hydroxy-4-methylcoumarin, 7-ethoxy-4-methylcoumarin, and 6-methoxy-4-methylcoumarin
IE	8.40	eV	Relay (1.0) Calculated Property
log10WS	-3.12		Relay (1.0) Calculated Property
logPoct/wat	2.192		Crippen Calculated Property
McVol	140.240	ml/mol	McGowan Calculated Property
Inp	[1754.00; 1829.00]
Inp	1754.00		NIST
Inp	1771.00		NIST
Inp	1779.00		NIST
Inp	1815.00		NIST
Inp	1829.00		NIST
Inp	1754.00		NIST
Tboil	619.05	K	Relay (1.0) Calculated Property
Tfus	365.55	K	Relay (1.0) Calculated Property

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 7-Ethoxycoumarin.

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
• Standard molar enthalpies of formation in the crystalline phase of 7-hydroxy-4-methylcoumarin, 7-ethoxy-4-methylcoumarin, and 6-methoxy-4-methylcoumarin
• 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.
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