- InChI
- InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3-5H,1H2,2H3/b5-4+
- InChI Key
- DACOGBAZMZEGQL-SNAWJCMRSA-N
- Formula
- C6H8O
- SMILES
- C=CC=CC(C)=O
- Molecular Weight1
- 96.13
- CAS
- 2957-06-4
- Other Names
-
- hexa-3,5-dien-2-one
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-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 | -93.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.82 | kJ/mol | Joback Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.318 | Crippen Calculated Property | |
| McVol | 88.370 | ml/mol | McGowan Calculated Property |
| Inp | [811.00; 811.00] |
|
|
| Inp | 811.00 | NIST | |
| Inp | 811.00 | NIST | |
| Tboil | 411.43 | K | Relay (1.0) Calculated Property |
| Tfus | 273.10 | 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 | [148.37; 195.91] | J/mol×K | [391.39; 582.34] |
|
| Cp,gas | 148.37 | J/mol×K | 391.39 | Joback Calculated Property |
| Cp,gas | 157.45 | J/mol×K | 423.21 | Joback Calculated Property |
| Cp,gas | 166.04 | J/mol×K | 455.04 | Joback Calculated Property |
| Cp,gas | 174.16 | J/mol×K | 486.86 | Joback Calculated Property |
| Cp,gas | 181.83 | J/mol×K | 518.69 | Joback Calculated Property |
| Cp,gas | 189.07 | J/mol×K | 550.51 | Joback Calculated Property |
| Cp,gas | 195.91 | J/mol×K | 582.34 | Joback Calculated Property |
| η | [0.0002407; 0.0029704] | Pa×s | [200.47; 391.39] |
|
| η | 0.0029704 | Pa×s | 200.47 | Joback Calculated Property |
| η | 0.0014668 | Pa×s | 232.29 | Joback Calculated Property |
| η | 0.0008585 | Pa×s | 264.11 | Joback Calculated Property |
| η | 0.0005638 | Pa×s | 295.93 | Joback Calculated Property |
| η | 0.0004018 | Pa×s | 327.75 | Joback Calculated Property |
| η | 0.0003040 | Pa×s | 359.57 | Joback Calculated Property |
| η | 0.0002407 | Pa×s | 391.39 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-hexadien-2-one.
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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