Chemical Properties of Benzocyclobuten-1(2H)-one (CAS 3469-06-5)

InChI

InChI=1S/C8H6O/c9-8-5-6-3-1-2-4-7(6)8/h1-4H,5H2

InChI Key

XOGFXHMYHKGOGP-UHFFFAOYSA-N

Formula

C8H6O

SMILES

O=C1Cc2ccccc21

Molecular Weight¹

118.13

CAS

3469-06-5

Other Names

• Benzocyclobutenone
• Bicyclo(4.2.0)octa-1,3,5-trien-7-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Pressure, 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,gas	[183.05; 240.03]	J/mol×K	[489.26; 729.86]
Cp,gas	183.05	J/mol×K	489.26	Joback Calculated Property
Cp,gas	194.38	J/mol×K	529.36	Joback Calculated Property
Cp,gas	204.91	J/mol×K	569.46	Joback Calculated Property
Cp,gas	214.69	J/mol×K	609.56	Joback Calculated Property
Cp,gas	223.77	J/mol×K	649.66	Joback Calculated Property
Cp,gas	232.20	J/mol×K	689.76	Joback Calculated Property
Cp,gas	240.03	J/mol×K	729.86	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Benzocyclobuten-1(2H)-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
• Joback Method
• McGowan Method
• NIST Webbook

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