- InChI
- InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
- InChI Key
- UJBOOUHRTQVGRU-UHFFFAOYSA-N
- Formula
- C7H12O
- SMILES
- CC1CCCC(=O)C1
- Molecular Weight1
- 112.17
- CAS
- 591-24-2
- Other Names
-
- 3-Methylcyclohexanone
- Methyl-3 cyclohexanone-1
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | -4196.10 | kJ/mol | NIST |
| EA | 0.01 ± 0.00 | eV | NIST |
| ΔfusH° | 5.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.87 | Aq. Solubility Prediction | |
| logPoct/wat | 1.766 | Crippen Calculated Property | |
| McVol | 100.200 | ml/mol | McGowan Calculated Property |
| Inp | [915.00; 985.00] |
|
|
| Inp | 937.00 | NIST | |
| Inp | 939.00 | NIST | |
| Inp | 931.00 | NIST | |
| Inp | 934.00 | NIST | |
| Inp | 961.00 | NIST | |
| Inp | 943.00 | NIST | |
| Inp | Outlier 985.00 | NIST | |
| Inp | 945.00 | NIST | |
| Inp | 945.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 924.00 | NIST | |
| Inp | 931.00 | NIST | |
| Inp | 945.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 922.00 | NIST | |
| Inp | 922.00 | NIST | |
| Inp | 928.00 | NIST | |
| Inp | 931.00 | NIST | |
| Ip | [1333.00; 1381.00] |
|
|
| Ip | 1376.00 | NIST | |
| Ip | 1376.00 | NIST | |
| Ip | 1333.00 | NIST | |
| Ip | 1333.00 | NIST | |
| Ip | 1381.00 | NIST | |
| Ip | 1381.00 | NIST | |
| Tboil | [442.70; 442.70] | K |
|
| Tboil | 442.70 | K | NIST |
| Tboil | 442.70 ± 0.70 | K | NIST |
| Tfus | [184.00; 199.25] | K |
|
| Tfus | 199.25 ± 0.50 | K | NIST |
| Tfus | 184.00 ± 6.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 207.10 | J/mol×K | 290.00 | NIST |
| ΔvapH | 44.90 | kJ/mol | 387.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [122.23; 364.67] | 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 | -3.26500e+01 | |||
| Coefficient B | 6.22620e-01 | |||
| Coefficient C | -1.94000e-04 | |||
| Coefficient D | -3.13000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 122.23 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 161.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 198.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 232.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 262.93 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 290.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 314.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 334.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 351.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 364.67 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Cyclohexanone, 3-methyl-.
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
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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