- InChI
- InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3/b6-5-
- InChI Key
- LWWWERIIOIAWQK-WAYWQWQTSA-N
- Formula
- C13H20O2
- SMILES
- CC1=C(C=CC(C)O)C(C)(C)CCC1=O
- Molecular Weight1
- 208.30
- 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° | -93.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -385.24 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.92 | 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 | 2443.48 | kPa | Joback Calculated Property |
| I | [2657.00; 2657.00] |
|
|
| I | 2657.00 | NIST | |
| I | 2657.00 | NIST | |
| Tboil | 689.47 | K | Joback Calculated Property |
| Tc | 901.80 | K | Joback Calculated Property |
| Tfus | 402.31 | K | Joback Calculated Property |
| Vc | 0.680 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [509.79; 596.37] | J/mol×K | [689.47; 901.80] |
|
| Cp,gas | 509.79 | J/mol×K | 689.47 | Joback Calculated Property |
| Cp,gas | 525.56 | J/mol×K | 724.86 | Joback Calculated Property |
| Cp,gas | 540.68 | J/mol×K | 760.25 | Joback Calculated Property |
| Cp,gas | 555.22 | J/mol×K | 795.64 | Joback Calculated Property |
| Cp,gas | 569.29 | J/mol×K | 831.02 | Joback Calculated Property |
| Cp,gas | 582.97 | J/mol×K | 866.41 | Joback Calculated Property |
| Cp,gas | 596.37 | J/mol×K | 901.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to cis-3-Oxo-«alpha»-ionol.
Sources
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