- InChI
- InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2
- InChI Key
- WGHKKEJHRMUKDK-UHFFFAOYSA-N
- Formula
- C6H6O
- SMILES
- O=C1C=CCC=C1
- Molecular Weight1
- 94.11
- CAS
- 5664-33-5
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.2786 | Relay (... Calculated Property | |
| ΔfG° | -30.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -50.00 ± 10.00 | kJ/mol | NIST |
| ΔfusH° | 4.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.01 | kJ/mol | Relay (... Calculated Property |
| IE | 9.52 | eV | Relay (... Calculated Property |
| log10WS | -0.41 | Relay (... Calculated Property | |
| logPoct/wat | 1.072 | Crippen Calculated Property | |
| McVol | 77.510 | ml/mol | McGowan Calculated Property |
| Pc | 4762.81 | kPa | Joback Calculated Property |
| Tboil | 433.73 | K | Relay (... Calculated Property |
| Tc | 631.06 | K | Relay (... Calculated Property |
| Tfus | 301.93 | K | Relay (... Calculated Property |
| Vc | 0.258 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [135.24; 193.78] | J/mol×K | [427.04; 659.38] | 
|
| Cp,gas | 135.24 | J/mol×K | 427.04 | Joback Calculated Property |
| Cp,gas | 146.34 | J/mol×K | 465.76 | Joback Calculated Property |
| Cp,gas | 156.91 | J/mol×K | 504.49 | Joback Calculated Property |
| Cp,gas | 166.94 | J/mol×K | 543.21 | Joback Calculated Property |
| Cp,gas | 176.43 | J/mol×K | 581.93 | Joback Calculated Property |
| Cp,gas | 185.38 | J/mol×K | 620.66 | Joback Calculated Property |
| Cp,gas | 193.78 | J/mol×K | 659.38 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,5-Cyclohexadienone.
Sources
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