- InChI
- InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+
- InChI Key
- MDCGEAGEQVMWPE-AATRIKPKSA-N
- Formula
- C13H20O2
- SMILES
- CC1=CC(=O)CC(C)(C)C1C=CC(C)O
- Molecular Weight1
- 208.30
- CAS
- 34318-21-3
- Other Names
-
- 3-Oxo-«alpha»-ionol
- 4-(3-Hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
- 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 17.14 | kJ/mol | Joback Calculated Property |
| logPoct/wat | 2.485 | Crippen Calculated Property | |
| McVol | 182.010 | ml/mol | McGowan Calculated Property |
| Inp | [1611.00; 1682.00] |
|
|
| Inp | 1631.00 | NIST | |
| Inp | 1646.90 | NIST | |
| Inp | 1632.00 | NIST | |
| Inp | 1629.00 | NIST | |
| Inp | 1627.00 | NIST | |
| Inp | 1630.00 | NIST | |
| Inp | 1656.00 | NIST | |
| Inp | 1660.00 | NIST | |
| Inp | Outlier 1682.00 | NIST | |
| Inp | 1611.00 | NIST | |
| Inp | 1668.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Inp | 1648.00 | NIST | |
| Inp | 1665.00 | NIST | |
| Inp | 1648.00 | NIST | |
| I | [2608.00; 2677.00] |
|
|
| I | 2640.00 | NIST | |
| I | 2667.00 | NIST | |
| I | 2651.00 | NIST | |
| I | 2629.00 | NIST | |
| I | 2629.00 | NIST | |
| I | 2608.00 | NIST | |
| I | 2608.00 | NIST | |
| I | 2625.00 | NIST | |
| I | 2656.00 | NIST | |
| I | 2626.00 | NIST | |
| I | 2637.00 | NIST | |
| I | 2643.00 | NIST | |
| I | 2658.00 | NIST | |
| I | 2651.00 | NIST | |
| I | 2651.00 | NIST | |
| I | 2651.00 | NIST | |
| I | 2651.00 | NIST | |
| I | 2615.00 | NIST | |
| I | 2623.00 | NIST | |
| I | 2627.00 | NIST | |
| I | 2650.00 | NIST | |
| I | 2618.00 | NIST | |
| I | 2625.00 | NIST | |
| I | 2657.00 | NIST | |
| I | 2639.00 | NIST | |
| I | Outlier 2677.00 | NIST | |
| I | 2637.00 | NIST | |
| I | 2637.00 | NIST | |
| I | 2644.00 | NIST | |
| I | 2627.00 | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [513.02; 601.88] | J/mol×K | [679.82; 891.27] |
|
| Cp,gas | 513.02 | J/mol×K | 679.82 | Joback Calculated Property |
| Cp,gas | 529.35 | J/mol×K | 715.06 | Joback Calculated Property |
| Cp,gas | 544.95 | J/mol×K | 750.30 | Joback Calculated Property |
| Cp,gas | 559.91 | J/mol×K | 785.55 | Joback Calculated Property |
| Cp,gas | 574.32 | J/mol×K | 820.79 | Joback Calculated Property |
| Cp,gas | 588.28 | J/mol×K | 856.03 | Joback Calculated Property |
| Cp,gas | 601.88 | J/mol×K | 891.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-.
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.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
These property values are available through the Cheméo API. A free account gives you an access key.