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

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7745		Relay (1.0) Calculated Property
ΔfG°	-339.55	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-521.46	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	122.83	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
Pc	4181.35	kPa	Relay (1.0-beta) 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
Tc	888.78	K	Relay (1.0) Calculated Property
Tfus	504.92	K	Relay (1.0) Calculated Property
Vc	0.475	m3/kmol	Relay (1.0) Calculated Property

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

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