- InChI
- InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+
- InChI Key
- CWLKAPCFJXJCEO-AATRIKPKSA-N
- Formula
- C13H22O3
- SMILES
- CC(=O)C=CC1(O)C(C)CC(O)CC1(C)C
- Molecular Weight1
- 226.31
- 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 | 0.6537 | Relay (1.0) Calculated Property | |
| ΔfG° | -273.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -603.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.680 | Crippen Calculated Property | |
| McVol | 192.180 | ml/mol | McGowan Calculated Property |
| Pc | 2574.11 | kPa | Joback Calculated Property |
| I | [3118.00; 3118.00] |
|
|
| I | 3118.00 | NIST | |
| I | 3118.00 | NIST | |
| Tboil | 567.16 | K | Relay (1.0) Calculated Property |
| Tc | 798.09 | K | Relay (1.0) Calculated Property |
| Tfus | 393.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.655 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [587.14; 677.01] | J/mol×K | [745.25; 942.41] |
|
| Cp,gas | 587.14 | J/mol×K | 745.25 | Joback Calculated Property |
| Cp,gas | 602.16 | J/mol×K | 778.11 | Joback Calculated Property |
| Cp,gas | 616.96 | J/mol×K | 810.97 | Joback Calculated Property |
| Cp,gas | 631.69 | J/mol×K | 843.83 | Joback Calculated Property |
| Cp,gas | 646.51 | J/mol×K | 876.69 | Joback Calculated Property |
| Cp,gas | 661.56 | J/mol×K | 909.55 | Joback Calculated Property |
| Cp,gas | 677.01 | J/mol×K | 942.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,6-dihydroxy-megastigm-7-en-9-one.
Sources
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