- InChI
- InChI=1S/C9H14O2/c1-6-7(10)4-9(2,3)5-8(6)11/h6H,4-5H2,1-3H3
- InChI Key
- WJTGLPHMQKJRIX-UHFFFAOYSA-N
- Formula
- C9H14O2
- SMILES
- CC1C(=O)CC(C)(C)CC1=O
- Molecular Weight1
- 154.21
- CAS
- 1125-11-7
- Other Names
-
- 2-Methyldimedone
- 2,5,5-Trimethyl-1,3-cyclohexanedione
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 |
|---|---|---|---|
| ΔfH°gas | -435.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 4.69 | kJ/mol | Joback Calculated Property |
| IE | 9.10 ± 0.05 | eV | NIST |
| logPoct/wat | 1.581 | Crippen Calculated Property | |
| McVol | 129.950 | ml/mol | McGowan Calculated Property |
| Tboil | 481.54 | K | Relay (1.0) Calculated Property |
| Tfus | 472.55 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [323.74; 418.61] | J/mol×K | [556.08; 798.51] | 
|
| Cp,gas | 323.74 | J/mol×K | 556.08 | Joback Calculated Property |
| Cp,gas | 341.55 | J/mol×K | 596.48 | Joback Calculated Property |
| Cp,gas | 358.48 | J/mol×K | 636.89 | Joback Calculated Property |
| Cp,gas | 374.59 | J/mol×K | 677.29 | Joback Calculated Property |
| Cp,gas | 389.95 | J/mol×K | 717.70 | Joback Calculated Property |
| Cp,gas | 404.60 | J/mol×K | 758.10 | Joback Calculated Property |
| Cp,gas | 418.61 | J/mol×K | 798.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Cyclohexanedione, 2,5,5-trimethyl-.
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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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