- InChI
- InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2
- InChI Key
- GPMMYQITJVUZAT-UHFFFAOYSA-N
- Formula
- C6H6O2
- SMILES
- O=C1C=CC(=O)CC1
- Molecular Weight1
- 110.11
- CAS
- 4505-38-8
- Other Names
-
- 2-cyclohexene-1,4-dione
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 2.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.20 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.77 | eV | NIST |
| logPoct/wat | 0.475 | Crippen Calculated Property | |
| McVol | 83.380 | ml/mol | McGowan Calculated Property |
| Pc | 4756.24 | kPa | Joback Calculated Property |
| Inp | [1024.00; 1044.00] |
|
|
| Inp | 1032.00 | NIST | |
| Inp | 1024.00 | NIST | |
| Inp | 1031.00 | NIST | |
| Inp | 1044.00 | NIST | |
| Tboil | 493.95 | K | Relay (1.0) Calculated Property |
| Tc | 699.84 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [98.65; 274.25] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 6.53000e+00 | |||
| Coefficient B | 3.29800e-01 | |||
| Coefficient C | 6.17200e-05 | |||
| Coefficient D | -1.23800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 98.65 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 125.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 151.34 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 175.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 198.84 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 219.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 237.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 253.47 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 265.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 274.25 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,4-Cyclohex-2-enedione.
Sources
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