- InChI
- InChI=1S/C13H16O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-8H,1-4H3/b8-7+
- InChI Key
- AHHGVKNOSDJAQN-BQYQJAHWSA-N
- Formula
- C13H16O
- SMILES
- CC(=O)/C=C/c1c(C)ccc(C)c1C
- Molecular Weight1
- 188.27
- Other Names
-
- (E)-4-(2',3',6'-trimethylphenyl)-3-buten-2-one
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -140.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.10 | kJ/mol | Joback Calculated Property |
| IE | 8.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.214 | Crippen Calculated Property | |
| McVol | 167.540 | ml/mol | McGowan Calculated Property |
| Inp | [1475.00; 1475.00] |
|
|
| Inp | 1475.00 | NIST | |
| Inp | 1475.00 | NIST | |
| I | 2102.00 | NIST | |
| Tboil | 565.84 | K | Relay (1.0) Calculated Property |
| Tfus | 329.32 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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 | [396.29; 473.70] | J/mol×K | [596.69; 813.53] |
|
| Cp,gas | 396.29 | J/mol×K | 596.69 | Joback Calculated Property |
| Cp,gas | 411.20 | J/mol×K | 632.83 | Joback Calculated Property |
| Cp,gas | 425.26 | J/mol×K | 668.97 | Joback Calculated Property |
| Cp,gas | 438.50 | J/mol×K | 705.11 | Joback Calculated Property |
| Cp,gas | 450.96 | J/mol×K | 741.25 | Joback Calculated Property |
| Cp,gas | 462.68 | J/mol×K | 777.39 | Joback Calculated Property |
| Cp,gas | 473.70 | J/mol×K | 813.53 | Joback Calculated Property |
| η | [0.0001687; 0.0012461] | Pa×s | [345.10; 596.69] |
|
| η | 0.0012461 | Pa×s | 345.10 | Joback Calculated Property |
| η | 0.0007454 | Pa×s | 387.03 | Joback Calculated Property |
| η | 0.0004930 | Pa×s | 428.96 | Joback Calculated Property |
| η | 0.0003510 | Pa×s | 470.90 | Joback Calculated Property |
| η | 0.0002642 | Pa×s | 512.83 | Joback Calculated Property |
| η | 0.0002076 | Pa×s | 554.76 | Joback Calculated Property |
| η | 0.0001687 | Pa×s | 596.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (3E)-4-(2,3,6-trimethylphenyl)-3-buten-2-one.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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