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

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4500		Relay (... Calculated Property
ΔcH°solid	-4169.30 ± 2.90	kJ/mol	NIST
ΔfG°	-41.86	kJ/mol	Relay (... Calculated Property ⚠️
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°	82.33	kJ/mol	Relay (... Calculated Property
IE	8.71	eV	Relay (... Calculated Property
log10WS	-2.06		Relay (... Calculated Property
logPoct/wat	1.793		Crippen Calculated Property
McVol	106.190	ml/mol	McGowan Calculated Property
Pc	4397.46	kPa	Relay (... Calculated Property ⚠️
Tboil	548.43	K	Relay (... Calculated Property
Tc	798.94	K	Relay (... Calculated Property
Tfus	371.52	K	Relay (... Calculated Property
Ttriple	330.27 ± 0.04	K	NIST
Vc	0.401	m3/kmol	Relay (... Calculated Property

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

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