- InChI
- InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3
- InChI Key
- VPKMGDRERYMTJX-UHFFFAOYSA-N
- Formula
- C14H22O
- SMILES
- CCC(=O)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° | 49.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -232.12 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.38 | 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 | 2049.31 | kPa | Joback Calculated Property |
| Inp | 1530.00 | NIST | |
| I | [1930.00; 1930.00] |
|
|
| I | 1930.00 | NIST | |
| I | 1930.00 | NIST | |
| Tboil | 597.01 | K | Joback Calculated Property |
| Tc | 811.30 | K | Joback Calculated Property |
| Tfus | 332.71 | K | Joback Calculated Property |
| Vc | 0.722 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [489.29; 590.35] | J/mol×K | [597.01; 811.30] |
|
| Cp,gas | 489.29 | J/mol×K | 597.01 | Joback Calculated Property |
| Cp,gas | 508.42 | J/mol×K | 632.73 | Joback Calculated Property |
| Cp,gas | 526.47 | J/mol×K | 668.44 | Joback Calculated Property |
| Cp,gas | 543.56 | J/mol×K | 704.16 | Joback Calculated Property |
| Cp,gas | 559.82 | J/mol×K | 739.87 | Joback Calculated Property |
| Cp,gas | 575.38 | J/mol×K | 775.59 | Joback Calculated Property |
| Cp,gas | 590.35 | J/mol×K | 811.30 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl ionone 3.
Sources
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