- InChI
- InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
- InChI Key
- AZQWKYJCGOJGHM-UHFFFAOYSA-N
- Formula
- C6H4O2
- SMILES
- O=C1C=CC(=O)C=C1
- Molecular Weight1
- 108.09
- CAS
- 106-51-4
- Other Names
-
- 1,4-Benzoquine
- 1,4-Cyclohexadiene dioxide
- 1,4-Diossibenzene
- 1,4-Dioxy-benzol
- 1,4-benzoquinone
- 1,4-cyclohexadienedione
- 2,5-cyclohexadiene-1,4-dione
- Benzo-chinon
- Benzoquinone
- Chinon
- Chinone
- Cyclohexadienedione
- NCI-C55845
- NSC 36324
- Quinone
- Rcra waste number U197
- Steara PBQ
- UN 2587
- USAF P-220
- p-Chinon
- p-quinone
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°gas : Standard gas enthalpy of combustion (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 799.10 | kJ/mol | NIST |
| BasG | 769.30 | kJ/mol | NIST |
| ΔcH°gas | -2810.00 ± 4.00 | kJ/mol | NIST |
| ΔcH°solid | [-2753.00; -2725.80] | kJ/mol |
|
| ΔcH°solid | -2725.80 | kJ/mol | NIST |
| ΔcH°solid | -2745.90 ± 0.42 | kJ/mol | NIST |
| ΔcH°solid | -2748.20 | kJ/mol | NIST |
| ΔcH°solid | -2748.30 | kJ/mol | NIST |
| ΔcH°solid | -2753.00 | kJ/mol | NIST |
| EA | [1.37; 1.99] | eV |
|
| EA | 1.85 ± 0.01 | eV | NIST |
| EA | 1.86 ± 0.01 | eV | NIST |
| EA | 1.91 ± 0.10 | eV | NIST |
| EA | 1.93 ± 0.05 | eV | NIST |
| EA | 1.99 ± 0.05 | eV | NIST |
| EA | 1.89 ± 0.30 | eV | NIST |
| EA | Outlier 1.37 ± 0.08 | eV | NIST |
| ΔfH°gas | -154.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-186.80; -184.50] | kJ/mol |
|
| ΔfH°solid | -186.80 ± 0.71 | kJ/mol | NIST |
| ΔfH°solid | -184.50 ± 0.63 | kJ/mol | NIST |
| ΔfH°solid | -184.50 | kJ/mol | NIST |
| ΔfusH° | 18.40 | kJ/mol | Thermochemistry of benzoquinones |
| ΔsubH° | [62.76; 66.70] | kJ/mol |
|
| ΔsubH° | 66.70 ± 1.60 | kJ/mol | NIST |
| ΔsubH° | 62.80 | kJ/mol | NIST |
| ΔsubH° | 62.76 | kJ/mol | NIST |
| IE | [9.67; 10.11] | eV |
|
| IE | 10.00 ± 0.10 | eV | NIST |
| IE | 10.11 | eV | NIST |
| IE | 10.01 | eV | NIST |
| IE | 9.96 ± 0.01 | eV | NIST |
| IE | 9.96 ± 0.01 | eV | NIST |
| IE | 9.95 | eV | NIST |
| IE | 9.70 | eV | NIST |
| IE | Outlier 9.67 ± 0.02 | eV | NIST |
| IE | 10.10 | eV | NIST |
| IE | 9.99 ± 0.05 | eV | NIST |
| IE | 10.03 | eV | NIST |
| log10WS | -0.72 | Aq. Solubility Prediction | |
| logPoct/wat | 0.251 | Crippen Calculated Property | |
| McVol | 79.080 | ml/mol | McGowan Calculated Property |
| Inp | [143.19; 923.00] |
|
|
| Inp | 905.00 | NIST | |
| Inp | 912.00 | NIST | |
| Inp | 919.00 | NIST | |
| Inp | 923.00 | NIST | |
| Inp | 888.00 | NIST | |
| Inp | 143.19 | NIST | |
| Inp | 147.33 | NIST | |
| I | [1562.00; 1587.00] |
|
|
| I | 1562.00 | NIST | |
| I | 1570.00 | NIST | |
| I | 1579.00 | NIST | |
| I | 1587.00 | NIST | |
| Tfus | [386.00; 387.57] | K |
|
| Tfus | 387.57 | K | Aq. Solubility Prediction |
| Tfus | 386.00 ± 0.30 | K | NIST |
| Tfus | 386.00 ± 0.30 | K | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.68] | kPa | [350.46; 455.30] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.71753e+01 | |||
| Coefficient B | -4.18082e+03 | |||
| Coefficient C | -1.02894e+02 | |||
| Temperature range, min. | 350.46 | |||
| Temperature range, max. | 455.30 | |||
| Pvap | 1.33 | kPa | 350.46 | Calculated Property |
| Pvap | 2.85 | kPa | 362.11 | Calculated Property |
| Pvap | 5.70 | kPa | 373.76 | Calculated Property |
| Pvap | 10.77 | kPa | 385.41 | Calculated Property |
| Pvap | 19.35 | kPa | 397.06 | Calculated Property |
| Pvap | 33.25 | kPa | 408.70 | Calculated Property |
| Pvap | 54.91 | kPa | 420.35 | Calculated Property |
| Pvap | 87.52 | kPa | 432.00 | Calculated Property |
| Pvap | 135.11 | kPa | 443.65 | Calculated Property |
| Pvap | 202.68 | kPa | 455.30 | Calculated Property |
Similar Compounds
Find more compounds similar to p-Benzoquinone.
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
- Thermochemistry of benzoquinones
- Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K
- Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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