Chemical Properties of 2-Coumaranone (CAS 553-86-6)

InChI

InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2

InChI Key

ACZGCWSMSTYWDQ-UHFFFAOYSA-N

Formula

C8H6O2

SMILES

O=C1Cc2ccccc2O1

Molecular Weight¹

134.13

CAS

553-86-6

Other Names

• (3H)-benzofuran-2-one
• .alpha.-coumaranone
• 2(3H)-Benzofuranone
• 2-Coumaronone
• 2-benzofuranone
• 2-coumarone
• 3H-benzofuran-2-one
• Benzofuranone
• benzo[b]furan-2(3H)-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.76	kJ/mol	Joback Calculated Property
ΔvapH°	59.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
logPoct/wat	1.148		Crippen Calculated Property
McVol	96.400	ml/mol	McGowan Calculated Property
Inp	[1250.00; 1289.00]
Inp	1289.00		NIST
Inp	1250.00		NIST
I	2352.00		NIST
Tboil	[520.00; 522.20]	K
Tboil	522.20	K	NIST
Tboil	520.00 ± 2.00	K	NIST
Tfus	301.60	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.52; 246.95]	J/mol×K	[475.39; 693.96]
Cp,gas	196.52	J/mol×K	475.39	Joback Calculated Property
Cp,gas	206.84	J/mol×K	511.82	Joback Calculated Property
Cp,gas	216.31	J/mol×K	548.25	Joback Calculated Property
Cp,gas	224.99	J/mol×K	584.68	Joback Calculated Property
Cp,gas	232.95	J/mol×K	621.10	Joback Calculated Property
Cp,gas	240.25	J/mol×K	657.53	Joback Calculated Property
Cp,gas	246.95	J/mol×K	693.96	Joback Calculated Property
η	[0.0005569; 0.0015025]	Pa×s	[290.41; 475.39]
η	0.0015025	Pa×s	290.41	Joback Calculated Property
η	0.0011763	Pa×s	321.24	Joback Calculated Property
η	0.0009612	Pa×s	352.07	Joback Calculated Property
η	0.0008115	Pa×s	382.90	Joback Calculated Property
η	0.0007025	Pa×s	413.73	Joback Calculated Property
η	0.0006205	Pa×s	444.56	Joback Calculated Property
η	0.0005569	Pa×s	475.39	Joback Calculated Property
ΔvapH	78.70	kJ/mol	298.15	Energetics of 2- and 3-coumaranone isomers: A combined calorimetric and computational study

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 2-Coumaranone.

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
• Energetics of 2- and 3-coumaranone isomers: A combined calorimetric and computational study
• Joback Method
• McGowan Method
• NIST Webbook

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