Chemical Properties of 4H-1-Benzopyran-4-one (CAS 491-38-3)

InChI

InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H

InChI Key

OTAFHZMPRISVEM-UHFFFAOYSA-N

Formula

C9H6O2

SMILES

O=c1ccoc2ccccc12

Molecular Weight¹

146.14

CAS

491-38-3

Other Names

• Chromone
• Benzo-«gamma»-pyrone
• 4H-benzo[b]pyran-4-one

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-4169.30 ± 2.90	kJ/mol	NIST
ΔfH°gas	-148.50 ± 2.90	kJ/mol	NIST
ΔfH°solid	-229.80 ± 2.90	kJ/mol	NIST
ΔsubH°	[81.29; 86.50]	kJ/mol
ΔsubH°	86.50 ± 1.10	kJ/mol	NIST
ΔsubH°	81.29 ± 0.16	kJ/mol	NIST
ΔsubH°	81.30	kJ/mol	NIST
ΔsubH°	81.30 ± 0.20	kJ/mol	NIST
ΔvapH°	81.69	kJ/mol	Relay (1.0) Calculated Property
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	-2.06		Relay (1.0) Calculated Property
logPoct/wat	1.793		Crippen Calculated Property
McVol	106.190	ml/mol	McGowan Calculated Property
Pc	4388.25	kPa	Relay (1.0-beta) Calculated Property
Tboil	548.43	K	Relay (1.0) Calculated Property
Tc	798.64	K	Relay (1.0) Calculated Property
Tfus	370.41	K	Relay (1.0) Calculated Property
Ttriple	330.27 ± 0.04	K	NIST

Cheméo can also estimate Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	176.80	J/mol×K	298.15	NIST
ΔfusH	[15.44; 17.31]	kJ/mol	[329.90; 330.30]
ΔfusH	15.44	kJ/mol	329.90	NIST
ΔfusH	17.31	kJ/mol	330.27	NIST
ΔfusH	17.31	kJ/mol	330.30	NIST
ΔvapH	81.29	kJ/mol	298.15	NIST

Similar Compounds

Find more compounds similar to 4H-1-Benzopyran-4-one.

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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