- InChI
- InChI=1S/C13H24O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h6-7,10-11,14-15H,5,8-9H2,1-4H3/b7-6+
- InChI Key
- JISIFGMVPLRJDQ-VOTSOKGWSA-N
- Formula
- C13H24O2
- SMILES
- CC(O)C=CC1C(C)(C)CCCC1(C)O
- Molecular Weight1
- 212.33
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.6440 | Relay (1.0) Calculated Property | |
| ΔfG° | -139.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -506.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.501 | Crippen Calculated Property | |
| McVol | 190.610 | ml/mol | McGowan Calculated Property |
| Pc | 2517.59 | kPa | Joback Calculated Property |
| I | [2709.00; 2709.00] |
|
|
| I | 2709.00 | NIST | |
| I | 2709.00 | NIST | |
| Tboil | 544.44 | K | Relay (1.0) Calculated Property |
| Tc | 749.16 | K | Relay (1.0) Calculated Property |
| Tfus | 350.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.653 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [565.68; 655.50] | J/mol×K | [695.61; 888.91] |
|
| Cp,gas | 565.68 | J/mol×K | 695.61 | Joback Calculated Property |
| Cp,gas | 581.23 | J/mol×K | 727.83 | Joback Calculated Property |
| Cp,gas | 596.34 | J/mol×K | 760.04 | Joback Calculated Property |
| Cp,gas | 611.17 | J/mol×K | 792.26 | Joback Calculated Property |
| Cp,gas | 625.87 | J/mol×K | 824.48 | Joback Calculated Property |
| Cp,gas | 640.60 | J/mol×K | 856.69 | Joback Calculated Property |
| Cp,gas | 655.50 | J/mol×K | 888.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Oxo-dihydro- «alpha»-ionol.
Sources
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