- InChI
- InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3
- InChI Key
- VXESUOYBWMDWCJ-UHFFFAOYSA-N
- Formula
- C21H30O4
- SMILES
-
CCC(C)C(=O)c1c(O)c(CC=C(C)C)c(
O)c(CC=C(C)C)c1O - Molecular Weight1
- 346.46
- 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° | -232.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -698.11 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 56.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.42 | kJ/mol | Joback Calculated Property |
| log10WS | -5.61 | Crippen Calculated Property | |
| logPoct/wat | 5.050 | Crippen Calculated Property | |
| McVol | 293.570 | ml/mol | McGowan Calculated Property |
| Pc | 1888.72 | kPa | Joback Calculated Property |
| Inp | [2364.00; 2365.00] |
|
|
| Inp | 2365.00 | NIST | |
| Inp | 2364.00 | NIST | |
| Tboil | 1019.89 | K | Joback Calculated Property |
| Tc | 1258.44 | K | Joback Calculated Property |
| Tfus | 709.90 | K | Joback Calculated Property |
| Vc | 0.964 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [983.40; 1127.55] | J/mol×K | [1019.89; 1258.44] |
|
| Cp,gas | 983.40 | J/mol×K | 1019.89 | Joback Calculated Property |
| Cp,gas | 1004.24 | J/mol×K | 1059.65 | Joback Calculated Property |
| Cp,gas | 1025.99 | J/mol×K | 1099.41 | Joback Calculated Property |
| Cp,gas | 1048.94 | J/mol×K | 1139.17 | Joback Calculated Property |
| Cp,gas | 1073.34 | J/mol×K | 1178.93 | Joback Calculated Property |
| Cp,gas | 1099.45 | J/mol×K | 1218.68 | Joback Calculated Property |
| Cp,gas | 1127.55 | J/mol×K | 1258.44 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Desoxyadhumulone.
Sources
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