- InChI
- InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3
- InChI Key
- JHWWVZZGBLPJPW-UHFFFAOYSA-N
- Formula
- C13H20O2
- SMILES
- CC1=CC(=O)CC(C)(C)C1=CCC(C)O
- Molecular Weight1
- 208.30
- Other Names
-
- 6,7-Dehydro-7,8-dihydro-3-oxo-«alpha»-ionol (isomer 1)
- 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° | -118.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -414.96 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.09 | kJ/mol | Joback Calculated Property |
| log10WS | -3.28 | Crippen Calculated Property | |
| logPoct/wat | 2.629 | Crippen Calculated Property | |
| McVol | 182.010 | ml/mol | McGowan Calculated Property |
| Pc | 2424.27 | kPa | Joback Calculated Property |
| Inp | [1684.00; 1721.00] |
|
|
| Inp | 1721.00 | NIST | |
| Inp | 1684.00 | NIST | |
| Inp | 1700.00 | NIST | |
| I | [2660.00; 2720.00] |
|
|
| I | 2685.00 | NIST | |
| I | 2660.00 | NIST | |
| I | 2715.00 | NIST | |
| I | 2720.00 | NIST | |
| Tboil | 686.97 | K | Joback Calculated Property |
| Tc | 896.30 | K | Joback Calculated Property |
| Tfus | 405.23 | K | Joback Calculated Property |
| Vc | 0.683 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [509.30; 594.44] | J/mol×K | [686.97; 896.30] |
|
| Cp,gas | 509.30 | J/mol×K | 686.97 | Joback Calculated Property |
| Cp,gas | 524.83 | J/mol×K | 721.86 | Joback Calculated Property |
| Cp,gas | 539.71 | J/mol×K | 756.75 | Joback Calculated Property |
| Cp,gas | 554.03 | J/mol×K | 791.64 | Joback Calculated Property |
| Cp,gas | 567.87 | J/mol×K | 826.52 | Joback Calculated Property |
| Cp,gas | 581.31 | J/mol×K | 861.41 | Joback Calculated Property |
| Cp,gas | 594.44 | J/mol×K | 896.30 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 9-Hydroxymegastigma-4,6-dien-3-one (isomer # 1).
Sources
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