- InChI
- InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-7H,1H2,2-4H3/b9-7+
- InChI Key
- XUINKEIPBTYUJP-VQHVLOKHSA-N
- Formula
- C10H14O
- SMILES
- C=CC(C)=CC(=O)C=C(C)C
- Molecular Weight1
- 150.22
- CAS
- 33746-72-4
- Other Names
-
- (E)-Ocimenone
- (E)-Tagetenone
- trans-Ocimenone
- trans-Tagetenone
- (E)-Ocimenone (trans-ocimenone)
- Ocimenone E
- (E)-Ocymenone (tagetenone)
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -113.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.53 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.654 | Crippen Calculated Property | |
| McVol | 140.430 | ml/mol | McGowan Calculated Property |
| Pc | 2605.74 | kPa | Joback Calculated Property |
| Inp | [1213.00; 1255.00] |
|
|
| Inp | 1213.00 | NIST | |
| Inp | 1234.00 | NIST | |
| Inp | 1213.00 | NIST | |
| Inp | 1243.00 | NIST | |
| Inp | 1224.00 | NIST | |
| Inp | 1253.00 | NIST | |
| Inp | 1255.00 | NIST | |
| Inp | 1231.00 | NIST | |
| Inp | 1235.00 | NIST | |
| Inp | 1239.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1239.00 | NIST | |
| Inp | 1235.00 | NIST | |
| Inp | 1239.00 | NIST | |
| Inp | 1239.00 | NIST | |
| Inp | 1216.00 | NIST | |
| Inp | 1240.00 | NIST | |
| Inp | 1229.00 | NIST | |
| I | [1710.00; 1726.00] |
|
|
| I | 1726.00 | NIST | |
| I | 1710.00 | NIST | |
| Tboil | 473.49 | K | Relay (1.0) Calculated Property |
| Tc | 670.99 | K | Relay (1.0) Calculated Property |
| Tfus | 287.22 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [290.46; 360.87] | J/mol×K | [486.83; 686.94] |
|
| Cp,gas | 290.46 | J/mol×K | 486.83 | Joback Calculated Property |
| Cp,gas | 304.04 | J/mol×K | 520.18 | Joback Calculated Property |
| Cp,gas | 316.83 | J/mol×K | 553.53 | Joback Calculated Property |
| Cp,gas | 328.85 | J/mol×K | 586.88 | Joback Calculated Property |
| Cp,gas | 340.17 | J/mol×K | 620.23 | Joback Calculated Property |
| Cp,gas | 350.82 | J/mol×K | 653.59 | Joback Calculated Property |
| Cp,gas | 360.87 | J/mol×K | 686.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (E)-2,6-Dimethylocta-2,5,7-trien-4-one.
Sources
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