- InChI
- InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
- InChI Key
- UZFLPKAIBPNNCA-BQYQJAHWSA-N
- Formula
- C13H20O
- SMILES
- CC(=O)C=CC1C(C)=CCCC1(C)C
- Molecular Weight1
- 192.30
- CAS
- 8013-90-9
- Other Names
-
- Iraldeine
- Irisone
- 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° | 41.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -211.48 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.16 | kJ/mol | Joback Calculated Property |
| log10WS | -3.66 | Crippen Calculated Property | |
| logPoct/wat | 3.514 | Crippen Calculated Property | |
| McVol | 176.140 | ml/mol | McGowan Calculated Property |
| Pc | 2239.76 | kPa | Joback Calculated Property |
| Inp | [1422.00; 1433.00] |
|
|
| Inp | 1422.00 | NIST | |
| Inp | 1423.60 | NIST | |
| Inp | 1424.00 | NIST | |
| Inp | 1423.60 | NIST | |
| Inp | 1424.30 | NIST | |
| Inp | 1433.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1433.00 | NIST | |
| I | [1842.30; 1846.20] |
|
|
| I | 1842.30 | NIST | |
| I | 1846.20 | NIST | |
| Tboil | 574.13 | K | Joback Calculated Property |
| Tc | 792.17 | K | Joback Calculated Property |
| Tfus | 321.44 | K | Joback Calculated Property |
| Vc | 0.665 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [438.46; 536.27] | J/mol×K | [574.13; 792.17] |
|
| Cp,gas | 438.46 | J/mol×K | 574.13 | Joback Calculated Property |
| Cp,gas | 457.12 | J/mol×K | 610.47 | Joback Calculated Property |
| Cp,gas | 474.66 | J/mol×K | 646.81 | Joback Calculated Property |
| Cp,gas | 491.22 | J/mol×K | 683.15 | Joback Calculated Property |
| Cp,gas | 506.92 | J/mol×K | 719.49 | Joback Calculated Property |
| Cp,gas | 521.90 | J/mol×K | 755.83 | Joback Calculated Property |
| Cp,gas | 536.27 | J/mol×K | 792.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ionone.
Sources
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