- InChI
- InChI=1S/C13H20O3/c1-9-6-11(16)7-13(3,8-14)12(9)5-4-10(2)15/h4-6,10,12,14-15H,7-8H2,1-3H3/b5-4+
- InChI Key
- DBWLFDJHMPCEEZ-SNAWJCMRSA-N
- Formula
- C13H20O3
- SMILES
- CC1=CC(=O)CC(C)(CO)C1C=CC(C)O
- Molecular Weight1
- 224.30
- 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).
- Inp : Non-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° | -228.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -546.34 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.63 | kJ/mol | Joback Calculated Property |
| log10WS | -2.30 | Crippen Calculated Property | |
| logPoct/wat | 1.457 | Crippen Calculated Property | |
| McVol | 187.880 | ml/mol | McGowan Calculated Property |
| Pc | 2632.55 | kPa | Joback Calculated Property |
| Inp | [1860.00; 1941.00] |
|
|
| Inp | 1860.00 | NIST | |
| Inp | 1941.00 | NIST | |
| Tboil | 772.00 | K | Joback Calculated Property |
| Tc | 973.26 | K | Joback Calculated Property |
| Tfus | 446.37 | K | Joback Calculated Property |
| Vc | 0.699 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [572.14; 651.20] | J/mol×K | [772.00; 973.26] |
|
| Cp,gas | 572.14 | J/mol×K | 772.00 | Joback Calculated Property |
| Cp,gas | 586.21 | J/mol×K | 805.54 | Joback Calculated Property |
| Cp,gas | 599.81 | J/mol×K | 839.09 | Joback Calculated Property |
| Cp,gas | 613.03 | J/mol×K | 872.63 | Joback Calculated Property |
| Cp,gas | 625.95 | J/mol×K | 906.17 | Joback Calculated Property |
| Cp,gas | 638.65 | J/mol×K | 939.71 | Joback Calculated Property |
| Cp,gas | 651.20 | J/mol×K | 973.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 13-hydroxy-3-oxo-«alpha»-ionol.
Sources
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