- InChI
- InChI=1S/C11H14O/c1-7-5-6-11(10(4)12)9(3)8(7)2/h5-6H,1-4H3
- InChI Key
- RVPPPQUJELLLDP-UHFFFAOYSA-N
- Formula
- C11H14O
- SMILES
- CC(=O)c1ccc(C)c(C)c1C
- Molecular Weight1
- 162.23
- CAS
- 1467-36-3
- Other Names
-
- 2',3',4'-Trimethylacetophenone
- 2,3,4-Trimethylacetophenone
- 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).
- 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).
- 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 | -195.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.58 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.814 | Crippen Calculated Property | |
| McVol | 143.660 | ml/mol | McGowan Calculated Property |
| I | [1859.00; 1861.00] |
|
|
| I | 1859.00 | NIST | |
| I | 1861.00 | NIST | |
| I | 1859.00 | NIST | |
| Tboil | 528.24 | K | Relay (1.0) Calculated Property |
| Tfus | 307.65 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.15; 448.20] | 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 | 9.24000e+00 | |||
| Coefficient B | 7.63480e-01 | |||
| Coefficient C | -3.85980e-04 | |||
| Coefficient D | 6.14600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 233.75 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 273.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 308.59 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 340.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 368.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 392.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 414.26 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 432.64 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 448.20 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013575; 0.0002402] | Pa×s | [327.64; 533.14] |
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 | -1.10950e+01 | |||
| Coefficient B | 1.47203e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 327.64 | |||
| Temperature range, max. | 533.14 | |||
| η | 0.0013575 | Pa×s | 327.64 | Calculated Property |
| η | 0.0010130 | Pa×s | 350.47 | Calculated Property |
| η | 0.0007835 | Pa×s | 373.31 | Calculated Property |
| η | 0.0006242 | Pa×s | 396.14 | Calculated Property |
| η | 0.0005098 | Pa×s | 418.97 | Calculated Property |
| η | 0.0004251 | Pa×s | 441.81 | Calculated Property |
| η | 0.0003609 | Pa×s | 464.64 | Calculated Property |
| η | 0.0003111 | Pa×s | 487.47 | Calculated Property |
| η | 0.0002718 | Pa×s | 510.31 | Calculated Property |
| η | 0.0002402 | Pa×s | 533.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethanone, 1-(2,3,4-trimethylphenyl)-.
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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