- InChI
- InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+
- InChI Key
- IYMKNYVCXUEFJE-SNAWJCMRSA-N
- Formula
- C7H12O
- SMILES
- CC(=O)C=CC(C)C
- Molecular Weight1
- 112.17
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : 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 |
|---|---|---|---|
| ΔfH°gas | -230.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.35 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.788 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Inp | [871.00; 871.00] |
|
|
| Inp | 871.00 | NIST | |
| Inp | 871.00 | NIST | |
| I | 1122.00 | NIST | |
| Tboil | 403.68 | K | Relay (1.0) Calculated Property |
| Tfus | 242.67 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, 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 | [200.13; 260.64] | J/mol×K | [417.15; 607.02] |
|
| Cp,gas | 200.13 | J/mol×K | 417.15 | Joback Calculated Property |
| Cp,gas | 211.54 | J/mol×K | 448.80 | Joback Calculated Property |
| Cp,gas | 222.38 | J/mol×K | 480.44 | Joback Calculated Property |
| Cp,gas | 232.70 | J/mol×K | 512.09 | Joback Calculated Property |
| Cp,gas | 242.50 | J/mol×K | 543.73 | Joback Calculated Property |
| Cp,gas | 251.80 | J/mol×K | 575.38 | Joback Calculated Property |
| Cp,gas | 260.64 | J/mol×K | 607.02 | Joback Calculated Property |
| η | [0.0002393; 0.0061552] | Pa×s | [198.50; 417.15] |
|
| η | 0.0061552 | Pa×s | 198.50 | Joback Calculated Property |
| η | 0.0023545 | Pa×s | 234.94 | Joback Calculated Property |
| η | 0.0011658 | Pa×s | 271.38 | Joback Calculated Property |
| η | 0.0006818 | Pa×s | 307.82 | Joback Calculated Property |
| η | 0.0004467 | Pa×s | 344.27 | Joback Calculated Property |
| η | 0.0003173 | Pa×s | 380.71 | Joback Calculated Property |
| η | 0.0002393 | Pa×s | 417.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexen-2-one, 5-methyl-, trans.
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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