- InChI
- InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-9,14H,1-4H3/b6-5+
- InChI Key
- FZJGHQBGWXPTDS-AATRIKPKSA-N
- Formula
- C13H18O2
- SMILES
- CC1=C(C=CC(C)O)C(C)(C)C=CC1=O
- Molecular Weight1
- 206.28
- 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° | -63.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -327.46 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.21 | kJ/mol | Joback Calculated Property |
| log10WS | -3.13 | Crippen Calculated Property | |
| logPoct/wat | 2.405 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2532.82 | kPa | Joback Calculated Property |
| I | [2800.00; 2800.00] |
|
|
| I | 2800.00 | NIST | |
| I | 2800.00 | NIST | |
| Tboil | 688.63 | K | Joback Calculated Property |
| Tc | 902.66 | K | Joback Calculated Property |
| Tfus | 403.07 | K | Joback Calculated Property |
| Vc | 0.666 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [486.03; 567.38] | J/mol×K | [688.63; 902.66] |
|
| Cp,gas | 486.03 | J/mol×K | 688.63 | Joback Calculated Property |
| Cp,gas | 500.81 | J/mol×K | 724.30 | Joback Calculated Property |
| Cp,gas | 514.97 | J/mol×K | 759.97 | Joback Calculated Property |
| Cp,gas | 528.62 | J/mol×K | 795.65 | Joback Calculated Property |
| Cp,gas | 541.83 | J/mol×K | 831.32 | Joback Calculated Property |
| Cp,gas | 554.72 | J/mol×K | 866.99 | Joback Calculated Property |
| Cp,gas | 567.38 | J/mol×K | 902.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,3-Dehydro-4-oxo-«beta»-ionol.
Sources
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