- InChI
- InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3
- InChI Key
- PJYBCOAMCYWPHQ-UHFFFAOYSA-N
- Formula
- C13H20O2
- SMILES
- CC1=C(C#CC(C)O)C(C)(C)CC(O)C1
- Molecular Weight1
- 208.30
- Other Names
-
- megastigma-5-en-7-yne-3,9-diol
- 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° | 7.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -265.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.24 | kJ/mol | Joback Calculated Property |
| log10WS | -3.32 | Crippen Calculated Property | |
| logPoct/wat | 1.868 | Crippen Calculated Property | |
| McVol | 182.010 | ml/mol | McGowan Calculated Property |
| Pc | 2796.51 | kPa | Joback Calculated Property |
| Inp | [1527.00; 1527.00] |
|
|
| Inp | 1527.00 | NIST | |
| Inp | 1527.00 | NIST | |
| I | [2758.00; 2763.00] |
|
|
| I | 2763.00 | NIST | |
| I | 2763.00 | NIST | |
| I | 2758.00 | NIST | |
| Tboil | 714.00 | K | Joback Calculated Property |
| Tc | 915.68 | K | Joback Calculated Property |
| Tfus | 501.85 | K | Joback Calculated Property |
| Vc | 0.673 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [519.20; 597.59] | J/mol×K | [714.00; 915.68] |
|
| Cp,gas | 519.20 | J/mol×K | 714.00 | Joback Calculated Property |
| Cp,gas | 533.25 | J/mol×K | 747.61 | Joback Calculated Property |
| Cp,gas | 546.79 | J/mol×K | 781.23 | Joback Calculated Property |
| Cp,gas | 559.91 | J/mol×K | 814.84 | Joback Calculated Property |
| Cp,gas | 572.69 | J/mol×K | 848.45 | Joback Calculated Property |
| Cp,gas | 585.23 | J/mol×K | 882.07 | Joback Calculated Property |
| Cp,gas | 597.59 | J/mol×K | 915.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-hydroxy-7,8-didehydro-«beta»-ionol.
Sources
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