- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [218.58; 520.80] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -6.76000e+00 | |||
| Coefficient B | 9.73480e-01 | |||
| Coefficient C | -5.78580e-04 | |||
| Coefficient D | 1.32660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 218.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 271.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 317.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 359.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 396.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 428.23 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 456.37 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 480.91 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 502.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 520.80 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012461; 0.0001923] | Pa×s | [345.10; 569.47] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.14301e+01 | |||
| Coefficient B | 1.63659e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 345.10 | |||
| Temperature range, max. | 569.47 | |||
| η | 0.0012461 | Pa×s | 345.10 | Calculated Property |
| η | 0.0009053 | Pa×s | 370.03 | Calculated Property |
| η | 0.0006848 | Pa×s | 394.96 | Calculated Property |
| η | 0.0005354 | Pa×s | 419.89 | Calculated Property |
| η | 0.0004304 | Pa×s | 444.82 | Calculated Property |
| η | 0.0003540 | Pa×s | 469.75 | Calculated Property |
| η | 0.0002970 | Pa×s | 494.68 | Calculated Property |
| η | 0.0002534 | Pa×s | 519.61 | Calculated Property |
| η | 0.0002194 | Pa×s | 544.54 | Calculated Property |
| η | 0.0001923 | Pa×s | 569.47 | 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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