- InChI
- InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b7-6+
- InChI Key
- HEGYTNOVZBKKAI-VOTSOKGWSA-N
- Formula
- C13H20O2
- SMILES
- CC(=O)C=CC1C(C)=CCC(O)C1(C)C
- Molecular Weight1
- 208.30
- 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).
- 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° | -103.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -384.05 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.53 | 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 | 2370.28 | kPa | Joback Calculated Property |
| I | [2543.00; 2543.00] |
|
|
| I | 2543.00 | NIST | |
| I | 2543.00 | NIST | |
| Tboil | 661.64 | K | Joback Calculated Property |
| Tc | 864.63 | K | Joback Calculated Property |
| Tfus | 378.02 | K | Joback Calculated Property |
| Vc | 0.683 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [503.33; 588.14] | J/mol×K | [661.64; 864.63] |
|
| Cp,gas | 503.33 | J/mol×K | 661.64 | Joback Calculated Property |
| Cp,gas | 518.98 | J/mol×K | 695.47 | Joback Calculated Property |
| Cp,gas | 533.89 | J/mol×K | 729.30 | Joback Calculated Property |
| Cp,gas | 548.16 | J/mol×K | 763.13 | Joback Calculated Property |
| Cp,gas | 561.90 | J/mol×K | 796.96 | Joback Calculated Property |
| Cp,gas | 575.19 | J/mol×K | 830.80 | Joback Calculated Property |
| Cp,gas | 588.14 | J/mol×K | 864.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3- hydroxy-«alpha»-ionone.
Sources
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