- InChI
- InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,7-8H2,1-4H3
- InChI Key
- SZKRSYBOEULCED-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CC(=O)C#CC1=C(C)CC(O)CC1(C)C
- Molecular Weight1
- 206.28
- Other Names
-
- 3-hydroxy-7,8-didehydro-«beta»-ionone
- 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° | 17.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -220.10 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.69 | kJ/mol | Joback Calculated Property |
| log10WS | -3.22 | Crippen Calculated Property | |
| logPoct/wat | 2.076 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2690.21 | kPa | Joback Calculated Property |
| Inp | [1609.00; 1689.00] |
|
|
| Inp | 1651.00 | NIST | |
| Inp | 1689.00 | NIST | |
| Inp | 1651.00 | NIST | |
| Inp | 1609.00 | NIST | |
| Inp | 1689.00 | NIST | |
| I | [2715.00; 2775.00] |
|
|
| I | 2770.00 | NIST | |
| I | 2775.00 | NIST | |
| I | 2770.00 | NIST | |
| I | 2775.00 | NIST | |
| I | 2746.00 | NIST | |
| I | 2749.00 | NIST | |
| I | Outlier 2715.00 | NIST | |
| I | 2775.00 | NIST | |
| I | 2770.00 | NIST | |
| Tboil | 676.13 | K | Joback Calculated Property |
| Tc | 893.43 | K | Joback Calculated Property |
| Tfus | 505.96 | K | Joback Calculated Property |
| Vc | 0.666 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [478.74; 561.17] | J/mol×K | [676.13; 893.43] |
|
| Cp,gas | 478.74 | J/mol×K | 676.13 | Joback Calculated Property |
| Cp,gas | 493.79 | J/mol×K | 712.35 | Joback Calculated Property |
| Cp,gas | 508.17 | J/mol×K | 748.56 | Joback Calculated Property |
| Cp,gas | 522.01 | J/mol×K | 784.78 | Joback Calculated Property |
| Cp,gas | 535.38 | J/mol×K | 821.00 | Joback Calculated Property |
| Cp,gas | 548.40 | J/mol×K | 857.21 | Joback Calculated Property |
| Cp,gas | 561.17 | J/mol×K | 893.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-hydroxy-7,8-dehydro-«beta»-ionol.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.