- InChI
- InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3
- InChI Key
- JRJBVWJSTHECJK-UHFFFAOYSA-N
- Formula
- C14H22O
- SMILES
- CC(=O)C(C)=CC1C(C)=CCCC1(C)C
- Molecular Weight1
- 206.32
- 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° | 41.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -241.91 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.46 | kJ/mol | Joback Calculated Property |
| log10WS | -4.08 | Crippen Calculated Property | |
| logPoct/wat | 3.904 | Crippen Calculated Property | |
| McVol | 190.230 | ml/mol | McGowan Calculated Property |
| Pc | 2058.62 | kPa | Joback Calculated Property |
| Inp | [1506.00; 1506.00] |
|
|
| Inp | 1506.00 | NIST | |
| Inp | 1506.00 | NIST | |
| I | 1897.00 | NIST | |
| Tboil | 596.89 | K | Joback Calculated Property |
| Tc | 814.96 | K | Joback Calculated Property |
| Tfus | 318.75 | K | Joback Calculated Property |
| Vc | 0.723 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [489.05; 591.55] | J/mol×K | [596.89; 814.96] |
|
| Cp,gas | 489.05 | J/mol×K | 596.89 | Joback Calculated Property |
| Cp,gas | 508.48 | J/mol×K | 633.24 | Joback Calculated Property |
| Cp,gas | 526.79 | J/mol×K | 669.58 | Joback Calculated Property |
| Cp,gas | 544.12 | J/mol×K | 705.93 | Joback Calculated Property |
| Cp,gas | 560.60 | J/mol×K | 742.27 | Joback Calculated Property |
| Cp,gas | 576.37 | J/mol×K | 778.62 | Joback Calculated Property |
| Cp,gas | 591.55 | J/mol×K | 814.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl ionone II.
Sources
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