- InChI
- InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3
- InChI Key
- ABLPGPHZENVRRH-UHFFFAOYSA-N
- Formula
- C15H22O
- SMILES
-
C=CC1(C)CC(=O)C(=C(C)C)CC1C(=C
)C - Molecular Weight1
- 218.33
- CAS
- 20303-60-0
- Other Names
-
- (4S)--trans-«beta»-Elemenone
- Cyclohexanone, 5-ethenyl-5-methyl-4-(1-methylethenyl)-2-(1-methylethylidene)-, (4S,5S)-
- 4-Isopropenyl-5-methyl-2-(1-methylethylidene)-5-vinylcyclohexanone, (4S,5S)-
- Cyclohexanone, 5-ethenyl-5-methyl-4-(1-methylethenyl)-2-(1-methylethylidene)-, (4S-trans)-
- elemenone
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | 168.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -134.10 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.81 | kJ/mol | Joback Calculated Property |
| log10WS | -4.35 | Crippen Calculated Property | |
| logPoct/wat | 4.070 | Crippen Calculated Property | |
| McVol | 200.020 | ml/mol | McGowan Calculated Property |
| Pc | 1918.62 | kPa | Joback Calculated Property |
| Inp | [1586.00; 1606.50] |
|
|
| Inp | 1600.00 | NIST | |
| Inp | 1597.00 | NIST | |
| Inp | 1606.50 | NIST | |
| Inp | 1605.00 | NIST | |
| Inp | 1586.00 | NIST | |
| Inp | 1593.00 | NIST | |
| Inp | 1590.00 | NIST | |
| Inp | 1590.00 | NIST | |
| I | [2091.00; 2107.00] |
|
|
| I | 2091.00 | NIST | |
| I | 2099.00 | NIST | |
| I | 2107.00 | NIST | |
| Tboil | 625.30 | K | Joback Calculated Property |
| Tc | 852.13 | K | Joback Calculated Property |
| Tfus | 332.99 | K | Joback Calculated Property |
| Vc | 0.759 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [529.91; 639.53] | J/mol×K | [625.30; 852.13] |
|
| Cp,gas | 529.91 | J/mol×K | 625.30 | Joback Calculated Property |
| Cp,gas | 550.52 | J/mol×K | 663.11 | Joback Calculated Property |
| Cp,gas | 570.03 | J/mol×K | 700.91 | Joback Calculated Property |
| Cp,gas | 588.56 | J/mol×K | 738.72 | Joback Calculated Property |
| Cp,gas | 606.24 | J/mol×K | 776.52 | Joback Calculated Property |
| Cp,gas | 623.19 | J/mol×K | 814.33 | Joback Calculated Property |
| Cp,gas | 639.53 | J/mol×K | 852.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Elemenone.
Sources
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