- InChI
- InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6,9-10,14H,5,7-8H2,1-4H3/b12-6+
- InChI Key
- PEEBQRPOLIDAGI-WUXMJOGZSA-N
- Formula
- C13H22O2
- SMILES
- CC(O)CC=C1C(C)CC(=O)CC1(C)C
- Molecular Weight1
- 210.31
- 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° | -146.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -481.61 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.83 | kJ/mol | Joback Calculated Property |
| log10WS | -3.18 | Crippen Calculated Property | |
| logPoct/wat | 2.709 | Crippen Calculated Property | |
| McVol | 186.310 | ml/mol | McGowan Calculated Property |
| Pc | 2300.32 | kPa | Joback Calculated Property |
| Inp | [1692.00; 1693.00] |
|
|
| Inp | 1692.00 | NIST | |
| Inp | 1693.00 | NIST | |
| Tboil | 678.16 | K | Joback Calculated Property |
| Tc | 884.96 | K | Joback Calculated Property |
| Tfus | 387.71 | K | Joback Calculated Property |
| Vc | 0.697 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [535.94; 628.55] | J/mol×K | [678.16; 884.96] |
|
| Cp,gas | 535.94 | J/mol×K | 678.16 | Joback Calculated Property |
| Cp,gas | 552.98 | J/mol×K | 712.63 | Joback Calculated Property |
| Cp,gas | 569.28 | J/mol×K | 747.09 | Joback Calculated Property |
| Cp,gas | 584.91 | J/mol×K | 781.56 | Joback Calculated Property |
| Cp,gas | 599.94 | J/mol×K | 816.03 | Joback Calculated Property |
| Cp,gas | 614.46 | J/mol×K | 850.49 | Joback Calculated Property |
| Cp,gas | 628.55 | J/mol×K | 884.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (E)-3-Oxo-retro-«alpha»-ionol.
Sources
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