- InChI
- InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
- InChI Key
- DCZFGQYXRKMVFG-UHFFFAOYSA-N
- Formula
- C6H8O2
- SMILES
- O=C1CCC(=O)CC1
- Molecular Weight1
- 112.13
- CAS
- 637-88-7
- Other Names
-
- 1,4-Dioxocyclohexane
- 1,4-cyclohexadione
- Tetrahydroquinone
- cyclohexane-1,4-dione
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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 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).
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| PAff | 812.50 | kJ/mol | NIST |
| BasG | 782.70 | kJ/mol | NIST |
| ΔcH°solid | -3096.80 ± 0.60 | kJ/mol | NIST |
| ΔfG° | -213.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -332.60 ± 1.20 | kJ/mol | NIST |
| ΔfH°solid | -407.60 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 1.08 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [75.00; 84.20] | kJ/mol |
|
| ΔsubH° | 75.00 ± 1.00 | kJ/mol | NIST |
| ΔsubH° | 75.00 ± 1.00 | kJ/mol | NIST |
| ΔsubH° | 84.20 | kJ/mol | NIST |
| ΔvapH° | 38.18 | kJ/mol | Joback Calculated Property |
| IE | [9.65; 9.85] | eV |
|
| IE | 9.85 | eV | NIST |
| IE | 9.65 | eV | NIST |
| log10WS | -0.79 | Crippen Calculated Property | |
| logPoct/wat | 0.699 | Crippen Calculated Property | |
| McVol | 87.680 | ml/mol | McGowan Calculated Property |
| Pc | 4528.58 | kPa | Joback Calculated Property |
| I | [1975.00; 1975.00] |
|
|
| I | 1975.00 | NIST | |
| I | 1975.00 | NIST | |
| Tboil | 496.54 | K | Joback Calculated Property |
| Tc | 743.28 | K | Joback Calculated Property |
| Tfus | [350.00; 351.15] | K |
|
| Tfus | 350.00 ± 1.00 | K | NIST |
| Tfus | 351.15 ± 1.00 | K | NIST |
| Ttriple | 351.60 ± 0.20 | K | NIST |
| Vc | 0.320 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [186.73; 260.02] | J/mol×K | [496.54; 743.28] |
|
| Cp,gas | 186.73 | J/mol×K | 496.54 | Joback Calculated Property |
| Cp,gas | 200.45 | J/mol×K | 537.66 | Joback Calculated Property |
| Cp,gas | 213.64 | J/mol×K | 578.79 | Joback Calculated Property |
| Cp,gas | 226.25 | J/mol×K | 619.91 | Joback Calculated Property |
| Cp,gas | 238.21 | J/mol×K | 661.03 | Joback Calculated Property |
| Cp,gas | 249.49 | J/mol×K | 702.15 | Joback Calculated Property |
| Cp,gas | 260.02 | J/mol×K | 743.28 | Joback Calculated Property |
| Cp,solid | 161.40 | J/mol×K | 300.00 | NIST |
| ΔfusH | [0.96; 11.26] | kJ/mol | [322.20; 351.50] |
|
| ΔfusH | 6.15 | kJ/mol | 322.20 | NIST |
| ΔfusH | 0.96 | kJ/mol | 339.20 | NIST |
| ΔfusH | 10.04 | kJ/mol | 348.20 | NIST |
| ΔfusH | 10.04 | kJ/mol | 348.20 | NIST |
| ΔfusH | 11.26 | kJ/mol | 351.50 | NIST |
| ΔsubH | [75.00; 84.40] | kJ/mol | [289.00; 298.15] |
|
| ΔsubH | 84.40 | kJ/mol | 289.00 | NIST |
| ΔsubH | 75.00 | kJ/mol | 298.15 | NIST |
| ΔfusS | [2.83; 28.84] | J/mol×K | [322.20; 348.20] |
|
| ΔfusS | 19.09 | J/mol×K | 322.20 | NIST |
| ΔfusS | 2.83 | J/mol×K | 339.20 | NIST |
| ΔfusS | 28.84 | J/mol×K | 348.20 | NIST |
Similar Compounds
Find more compounds similar to 1,4-Cyclohexanedione.
Mixtures
Sources
- Crippen Method
- Crippen Method
- Partial molar volumes of organic solutes in water. XXIII. Cyclic ketones at T = (298 to 573) K and pressures up to 30 MPa
- Joback Method
- McGowan Method
- NIST Webbook
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