- InChI
- InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
- InChI Key
- MTZWHHIREPJPTG-UHFFFAOYSA-N
- Formula
- C9H14O
- SMILES
- CC(C)=CC(=O)C=C(C)C
- Molecular Weight1
- 138.21
- Other Names
-
- 2,5-Heptadien-4-one, 2,6-dimethyl-
- 2,6-Dimethyl-2,5-heptadien-4-one
- 2,6-dimethylhepta-2,5-dien-4-one
- Diisobutenyl ketone
- Diisopropylidene acetone
- Foron
- NSC 38718
- Phoron
- s-Diisopropylidene acetone
- sym-Diisopropylidene acetone
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -173.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.488 | Crippen Calculated Property | |
| McVol | 130.640 | ml/mol | McGowan Calculated Property |
| Pc | 2755.56 | kPa | Joback Calculated Property |
| Inp | 1092.00 | NIST | |
| I | [1564.00; 1564.00] |
|
|
| I | 1564.00 | NIST | |
| I | 1564.00 | NIST | |
| Tboil | [470.15; 470.70] | K |
|
| Tboil | 470.70 | K | NIST |
| Tboil | 470.15 ± 2.00 | K | NIST |
| Tc | 651.30 | K | Relay (1.0) Calculated Property |
| Tfus | [299.00; 301.15] | K |
|
| Tfus | 299.00 ± 0.50 | K | NIST |
| Tfus | 301.15 ± 2.00 | K | NIST |
Cheméo can also estimate Critical Volume, 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 | [264.84; 334.13] | J/mol×K | [467.27; 665.67] |
|
| Cp,gas | 264.84 | J/mol×K | 467.27 | Joback Calculated Property |
| Cp,gas | 278.12 | J/mol×K | 500.34 | Joback Calculated Property |
| Cp,gas | 290.66 | J/mol×K | 533.40 | Joback Calculated Property |
| Cp,gas | 302.48 | J/mol×K | 566.47 | Joback Calculated Property |
| Cp,gas | 313.64 | J/mol×K | 599.54 | Joback Calculated Property |
| Cp,gas | 324.18 | J/mol×K | 632.60 | Joback Calculated Property |
| Cp,gas | 334.13 | J/mol×K | 665.67 | Joback Calculated Property |
| ΔvapH | 54.10 | kJ/mol | 393.00 | NIST |
Similar Compounds
Find more compounds similar to 2,5-Heptadien-4-one, 2,6-dimethyl-.
Sources
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