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 a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
log10WS	-6.43		Crippen Calculated Property
logPoct/wat	1.793		Crippen Calculated Property
McVol	106.190	ml/mol	McGowan Calculated Property
Ttriple	330.27 ± 0.04	K	NIST

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

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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