- InChI
- InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3/b6-5+
- InChI Key
- MLYOGKJJENFVJN-AATRIKPKSA-N
- Formula
- C13H18O2
- SMILES
- CC(=O)C=CC1C(C)=CC(=O)CC1(C)C
- Molecular Weight1
- 206.28
- CAS
- 20194-68-7
- Other Names
-
- 4-(3-oxo-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
- 3,5,5-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexen-1-one
- 3,5,5-Trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-2-enone
- 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.
- I : 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° | -81.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -349.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.41 | kJ/mol | Joback Calculated Property |
| log10WS | -2.94 | Crippen Calculated Property | |
| logPoct/wat | 2.693 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2315.84 | kPa | Joback Calculated Property |
| Inp | [1661.10; 1661.10] |
|
|
| Inp | 1661.10 | NIST | |
| Inp | 1661.10 | NIST | |
| I | [2067.00; 2078.00] |
|
|
| I | 2067.00 | NIST | |
| I | 2078.00 | NIST | |
| I | 2067.00 | NIST | |
| I | 2078.00 | NIST | |
| Tboil | 641.95 | K | Joback Calculated Property |
| Tc | 872.71 | K | Joback Calculated Property |
| Tfus | 389.66 | K | Joback Calculated Property |
| Vc | 0.672 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [471.42; 566.89] | J/mol×K | [641.95; 872.71] |
|
| Cp,gas | 471.42 | J/mol×K | 641.95 | Joback Calculated Property |
| Cp,gas | 489.28 | J/mol×K | 680.41 | Joback Calculated Property |
| Cp,gas | 506.22 | J/mol×K | 718.87 | Joback Calculated Property |
| Cp,gas | 522.33 | J/mol×K | 757.33 | Joback Calculated Property |
| Cp,gas | 537.74 | J/mol×K | 795.79 | Joback Calculated Property |
| Cp,gas | 552.56 | J/mol×K | 834.25 | Joback Calculated Property |
| Cp,gas | 566.89 | J/mol×K | 872.71 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxo-1-butenyl)-.
Sources
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