- InChI
- InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3/b9-8+
- InChI Key
- MVPDTCQYNRKWJA-CMDGGOBGSA-N
- Formula
- C14H22O
- SMILES
- C=C1CCC(C)C(C)(C)C1C=CC(C)=O
- Molecular Weight1
- 206.32
- CAS
- 79-68-5
- Other Names
-
- 6-Methyl- «gamma»-(E)-ionone
- 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-3-buten-2-one
- 4-(2,2,3-trimethyl-6-methylenecyclohexyl)but-3-en-2-one
- 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° | 74.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -214.53 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.28 | kJ/mol | Joback Calculated Property |
| log10WS | -3.84 | Crippen Calculated Property | |
| logPoct/wat | 3.760 | Crippen Calculated Property | |
| McVol | 190.230 | ml/mol | McGowan Calculated Property |
| Pc | 1985.89 | kPa | Joback Calculated Property |
| Inp | [1476.00; 1561.90] |
|
|
| Inp | 1476.00 | NIST | |
| Inp | 1478.00 | NIST | |
| Inp | 1561.90 | NIST | |
| Inp | 1502.00 | NIST | |
| Inp | 1502.00 | NIST | |
| Inp | 1476.00 | NIST | |
| Inp | 1561.90 | NIST | |
| Inp | 1478.00 | NIST | |
| I | [1834.00; 1834.00] |
|
|
| I | 1834.00 | NIST | |
| I | 1834.00 | NIST | |
| Tboil | 587.36 | K | Joback Calculated Property |
| Tc | 800.43 | K | Joback Calculated Property |
| Tfus | 328.87 | K | Joback Calculated Property |
| Vc | 0.719 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [489.39; 594.01] | J/mol×K | [587.36; 800.43] |
|
| Cp,gas | 489.39 | J/mol×K | 587.36 | Joback Calculated Property |
| Cp,gas | 509.20 | J/mol×K | 622.87 | Joback Calculated Property |
| Cp,gas | 527.92 | J/mol×K | 658.38 | Joback Calculated Property |
| Cp,gas | 545.64 | J/mol×K | 693.90 | Joback Calculated Property |
| Cp,gas | 562.49 | J/mol×K | 729.41 | Joback Calculated Property |
| Cp,gas | 578.58 | J/mol×K | 764.92 | Joback Calculated Property |
| Cp,gas | 594.01 | J/mol×K | 800.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «gamma»-Irone.
Sources
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