- 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
- Other Names
-
- trans-3-Oxo-«alpha»-ionol
- 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° | -91.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -394.11 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.95 | kJ/mol | Joback Calculated Property |
| log10WS | -3.04 | Crippen Calculated Property | |
| logPoct/wat | 2.485 | Crippen Calculated Property | |
| McVol | 182.010 | ml/mol | McGowan Calculated Property |
| Pc | 2400.57 | kPa | Joback Calculated Property |
| Inp | [1661.00; 1661.00] |
|
|
| Inp | 1661.00 | NIST | |
| Inp | 1661.00 | NIST | |
| I | [2659.00; 2659.00] |
|
|
| I | 2659.00 | NIST | |
| I | 2659.00 | NIST | |
| Tboil | 679.82 | K | Joback Calculated Property |
| Tc | 891.27 | K | Joback Calculated Property |
| Tfus | 385.55 | K | Joback Calculated Property |
| Vc | 0.679 | m3/kmol | Joback Calculated Property |
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 (E)-4-(3-Oxo-2,6,6-trimethylcyclohex-1-en-1-yl)-3-buten-2-ol.
Sources
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