- InChI
- InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3
- InChI Key
- QARXXMMQVDCYGZ-UHFFFAOYSA-N
- Formula
- C21H30O5
- SMILES
-
CC(C)=CCC(=O)C1(O)C(O)=C(C(=O)
CC(C)C)C(=O)C1CC=C(C)C - Molecular Weight1
- 362.46
- CAS
- 25522-96-7
- Other Names
-
- 3-Penten-1-one, 1-[1,2-dihydroxy-3-isovaleryl-5-(3-methyl-2-butenyl)-4-oxo-2-cyclopenten-1-yl]-4-methyl-
- Isohumulone
- trans-Isohumulone
- 3,4-dihydroxy-5-(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxopent-3-enyl)cyclopent-2-en-1-one
- 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.
- 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 | 0.8547 | Relay (... Calculated Property | |
| ΔfG° | -353.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -897.97 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 44.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.50 | kJ/mol | Relay (... Calculated Property |
| IE | 8.13 | eV | Relay (... Calculated Property |
| log10WS | -4.42 | Relay (... Calculated Property | |
| logPoct/wat | 3.625 | Crippen Calculated Property | |
| McVol | 299.440 | ml/mol | McGowan Calculated Property |
| Pc | 1515.21 | kPa | Joback Calculated Property |
| Inp | 2715.00 | NIST | |
| Tboil | 612.98 | K | Relay (... Calculated Property |
| Tc | 895.99 | K | Relay (... Calculated Property |
| Tfus | 347.21 | K | Relay (... Calculated Property |
| Vc | 1.004 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1050.52; 1182.33] | J/mol×K | [1067.41; 1307.58] | 
|
| Cp,gas | 1050.52 | J/mol×K | 1067.41 | Joback Calculated Property |
| Cp,gas | 1071.12 | J/mol×K | 1107.44 | Joback Calculated Property |
| Cp,gas | 1092.01 | J/mol×K | 1147.47 | Joback Calculated Property |
| Cp,gas | 1113.39 | J/mol×K | 1187.50 | Joback Calculated Property |
| Cp,gas | 1135.45 | J/mol×K | 1227.53 | Joback Calculated Property |
| Cp,gas | 1158.36 | J/mol×K | 1267.56 | Joback Calculated Property |
| Cp,gas | 1182.33 | J/mol×K | 1307.58 | Joback Calculated Property |
Similar Compounds
Sources
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