Chemical Properties of 6-Carboxycoumarin

InChI

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

InChI Key

GEFDYGOYVXEKBE-UHFFFAOYSA-N

Formula

C10H6O4

SMILES

O=C(O)c1ccc2oc(=O)ccc2c1

Molecular Weight¹

190.15

• 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).
• 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	-521.46	kJ/mol	Relay (1.0) Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
log10WS	-2.44		Relay (1.0) Calculated Property
logPoct/wat	1.491		Crippen Calculated Property
McVol	127.720	ml/mol	McGowan Calculated Property
Inp	[1858.00; 1949.00]
Inp	1858.00		NIST
Inp	1871.00		NIST
Inp	1870.00		NIST
Inp	1942.00		NIST
Inp	1949.00		NIST
Inp	1858.00		NIST
Tboil	639.69	K	Relay (1.0) Calculated Property
Tfus	509.27	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 6-Carboxycoumarin.

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

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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