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

Benzocyclobuten-1(2H)-one

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
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Physical Properties

Property Value Unit Source
ΔfH°gas -24.96 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 8.80 kJ/mol Joback Calculated Property
ΔvapH° 55.83 kJ/mol Relay (1.0) Calculated Property
IE 8.99 eV NIST
log10WS -1.99 Relay (1.0) Calculated Property
logPoct/wat 1.425 Crippen Calculated Property
McVol 90.530 ml/mol McGowan Calculated Property
Tboil 507.96 K Relay (1.0) Calculated Property
Tc 770.81 K Relay (1.0) Calculated Property
Tfus 287.15 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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.

Pressure Dependent Properties

Property Value Unit Pressure (kPa) Source
Tboilr 344.50 ± 0.50 K 0.30 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [106.04; 280.92] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-3.86200e+01
Coefficient B6.44100e-01
Coefficient C-4.53560e-04
Coefficient D1.29000e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 106.04 J/mol×K 273.00 Calculated Property
Cp,gas 138.19 J/mol×K 353.78 Calculated Property
Cp,gas 166.21 J/mol×K 434.56 Calculated Property
Cp,gas 190.51 J/mol×K 515.33 Calculated Property
Cp,gas 211.49 J/mol×K 596.11 Calculated Property
Cp,gas 229.56 J/mol×K 676.89 Calculated Property
Cp,gas 245.13 J/mol×K 757.67 Calculated Property
Cp,gas 258.61 J/mol×K 838.44 Calculated Property
Cp,gas 270.40 J/mol×K 919.22 Calculated Property
Cp,gas 280.92 J/mol×K 1000.00 Calculated Property

Similar Compounds

Ethanone, 1,2-diphenyl-. Benzyl 4-bromophenyl ketone. 1(2H)-Acenaphthylenone. Alpha,alpha-diphenyl acetophenone. Ethanone, 1-(4-hydroxyphenyl)-2-phenyl-. DESOXYANISOIN. 2-ethylacetophenone. 2'-Ethylacetophenone. Bicyclo[4.2.0]octa-1,3,5-triene. 5-Bromoacenaphthenone-2. Ethanedione, 1,2-bis(2-methylphenyl)-. 4-Acetylbibenzyl. Ethanone, 1-(2-methylphenyl)-. Ethanone, 2-bromo-1,2-diphenyl-. 2-Phenylindane-1,3-dione.

Find more compounds similar to Benzocyclobuten-1(2H)-one.

Sources

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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