- InChI
- InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
- InChI Key
- VTWDKFNVVLAELH-UHFFFAOYSA-N
- Formula
- C7H6O2
- SMILES
- CC1=CC(=O)C=CC1=O
- Molecular Weight1
- 122.12
- CAS
- 553-97-9
- Other Names
-
- 2,5-Cyclohexadiene-1,4-dione, 2-methyl-
- p-Toluquinone
- Methyl-p-benzoquinone
- Methyl-1,4-benzoquinone
- Toluquinone
- Tolylquinone
- 2-Methyl-p-benzoquinone
- 2-Methyl-1,4-benzoquinone
- 2-Methylbenzoquinone
- 2-Methylquinone
- 1,4-Toluquinone
- 2-Methyl-1,4-quinone
- 2-Methylbenzoquinone-1,4
- 2-Methyl-1,4-benzochinon
- 1,4-Toluchinon
- 2-Methyl-2,5-cyclohexadiene-1,4-dione
- NSC 405002
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -3361.00 | kJ/mol | NIST |
| EA | [1.85; 1.85] | eV |
|
| EA | 1.85 ± 0.06 | eV | NIST |
| EA | 1.85 ± 0.05 | eV | NIST |
| ΔfG° | -154.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -284.46 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 5.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.65 | kJ/mol | Joback Calculated Property |
| IE | [9.78; 9.78] | eV |
|
| IE | 9.78 | eV | NIST |
| IE | 9.78 ± 0.02 | eV | NIST |
| log10WS | -0.92 | Crippen Calculated Property | |
| logPoct/wat | 0.641 | Crippen Calculated Property | |
| McVol | 93.170 | ml/mol | McGowan Calculated Property |
| Pc | 4299.92 | kPa | Joback Calculated Property |
| Inp | [1008.00; 1031.00] |
|
|
| Inp | 1008.00 | NIST | |
| Inp | 1015.00 | NIST | |
| Inp | 1018.00 | NIST | |
| Inp | 1025.00 | NIST | |
| Inp | 1031.00 | NIST | |
| I | [1616.00; 1640.00] |
|
|
| I | 1616.00 | NIST | |
| I | 1624.00 | NIST | |
| I | 1633.00 | NIST | |
| I | 1640.00 | NIST | |
| Tboil | 522.72 | K | Joback Calculated Property |
| Tc | 771.09 | K | Joback Calculated Property |
| Tfus | 341.15 ± 2.00 | K | NIST |
| Vc | 0.347 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [194.24; 257.20] | J/mol×K | [522.72; 771.09] |
|
| Cp,gas | 194.24 | J/mol×K | 522.72 | Joback Calculated Property |
| Cp,gas | 206.10 | J/mol×K | 564.11 | Joback Calculated Property |
| Cp,gas | 217.49 | J/mol×K | 605.51 | Joback Calculated Property |
| Cp,gas | 228.34 | J/mol×K | 646.90 | Joback Calculated Property |
| Cp,gas | 238.62 | J/mol×K | 688.30 | Joback Calculated Property |
| Cp,gas | 248.26 | J/mol×K | 729.69 | Joback Calculated Property |
| Cp,gas | 257.20 | J/mol×K | 771.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to p-Benzoquinone, 2-methyl-.
Sources
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