- InChI
- InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+
- InChI Key
- NOORESDHJXLGAO-AATRIKPKSA-N
- Formula
- C13H20O2
- SMILES
- CC=CC(=O)C1=C(C)C(O)CCC1(C)C
- Molecular Weight1
- 208.30
- CAS
- 102488-09-5
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.5225 | Relay (... Calculated Property | |
| ΔfG° | -104.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -349.70 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 22.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.40 | kJ/mol | Relay (... Calculated Property |
| IE | 8.80 | eV | Relay (... Calculated Property |
| log10WS | -2.30 | Relay (... Calculated Property | |
| logPoct/wat | 2.629 | Crippen Calculated Property | |
| McVol | 182.010 | ml/mol | McGowan Calculated Property |
| Pc | 2412.37 | kPa | Joback Calculated Property |
| Inp | [1591.00; 1663.00] |
|
|
| Inp | 1627.00 | NIST | |
| Inp | Outlier 1663.00 | NIST | |
| Inp | 1591.00 | NIST | |
| Inp | 1617.00 | NIST | |
| Inp | 1640.00 | NIST | |
| Inp | 1618.00 | NIST | |
| Inp | 1627.00 | NIST | |
| Inp | 1617.00 | NIST | |
| Inp | 1618.00 | NIST | |
| I | [2504.00; 2563.00] |
|
|
| I | 2535.00 | NIST | |
| I | 2563.00 | NIST | |
| I | 2537.00 | NIST | |
| I | 2537.00 | NIST | |
| I | 2531.00 | NIST | |
| I | 2532.00 | NIST | |
| I | 2525.00 | NIST | |
| I | Outlier 2504.00 | NIST | |
| I | Outlier 2504.00 | NIST | |
| I | 2563.00 | NIST | |
| I | 2537.00 | NIST | |
| I | 2559.00 | NIST | |
| I | 2546.00 | NIST | |
| I | 2535.00 | NIST | |
| I | 2537.00 | NIST | |
| I | 2544.00 | NIST | |
| I | 2537.00 | NIST | |
| I | 2535.00 | NIST | |
| I | 2532.00 | NIST | |
| I | 2559.00 | NIST | |
| Tboil | 536.35 | K | Relay (... Calculated Property |
| Tc | 770.45 | K | Relay (... Calculated Property |
| Tfus | 340.54 | K | Relay (... Calculated Property |
| Vc | 0.613 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [500.33; 582.75] | J/mol×K | [671.29; 875.23] |
|
| Cp,gas | 500.33 | J/mol×K | 671.29 | Joback Calculated Property |
| Cp,gas | 515.41 | J/mol×K | 705.28 | Joback Calculated Property |
| Cp,gas | 529.82 | J/mol×K | 739.27 | Joback Calculated Property |
| Cp,gas | 543.66 | J/mol×K | 773.26 | Joback Calculated Property |
| Cp,gas | 557.02 | J/mol×K | 807.25 | Joback Calculated Property |
| Cp,gas | 570.02 | J/mol×K | 841.24 | Joback Calculated Property |
| Cp,gas | 582.75 | J/mol×K | 875.23 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hydroxy-«beta»-damascone.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.