- InChI
- InChI=1S/C13H16O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7H,8H2,1-4H3
- InChI Key
- ZZPXHSDKXJDLPI-UHFFFAOYSA-N
- Formula
- C13H16O2
- SMILES
- CC(=O)C=C=C1C(C)=CC(=O)CC1(C)C
- Molecular Weight1
- 204.26
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 20.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -207.25 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.98 | kJ/mol | Joback Calculated Property |
| log10WS | -3.06 | Crippen Calculated Property | |
| logPoct/wat | 2.602 | Crippen Calculated Property | |
| McVol | 173.410 | ml/mol | McGowan Calculated Property |
| Pc | 2561.10 | kPa | Joback Calculated Property |
| Inp | 1625.00 | NIST | |
| Tboil | 652.37 | K | Joback Calculated Property |
| Tc | 892.63 | K | Joback Calculated Property |
| Tfus | 415.85 | K | Joback Calculated Property |
| Vc | 0.656 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [448.68; 538.28] | J/mol×K | [652.37; 892.63] | 
|
| Cp,gas | 448.68 | J/mol×K | 652.37 | Joback Calculated Property |
| Cp,gas | 465.34 | J/mol×K | 692.41 | Joback Calculated Property |
| Cp,gas | 481.18 | J/mol×K | 732.46 | Joback Calculated Property |
| Cp,gas | 496.30 | J/mol×K | 772.50 | Joback Calculated Property |
| Cp,gas | 510.79 | J/mol×K | 812.54 | Joback Calculated Property |
| Cp,gas | 524.75 | J/mol×K | 852.59 | Joback Calculated Property |
| Cp,gas | 538.28 | J/mol×K | 892.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxo-1-butenylidene).
Sources
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