- InChI
- InChI=1S/C17H26O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-12H,1-7H3
- InChI Key
- SGRDDUKVLKWIBZ-UHFFFAOYSA-N
- Formula
- C17H26O
- SMILES
-
CC(=O)c1c(C(C)C)cc(C(C)C)cc1C(
C)C - Molecular Weight1
- 246.39
- CAS
- 2234-14-2
- Other Names
-
- 2',4',6'-Triisopropylacetophenone
- Ethanone, 1-[2,4,6-tris(1-methylethyl)phenyl]-
- Acetophenone, 2',4',6'-triisopropyl-
- Acetophenone: 2',4',6'-triisopropyl
- 1-[2,4,6-tris(1-methylethyl)phenyl]ethan-1-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).
- 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).
- 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 | -323.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.00; 8.30] | eV |
|
| IE | 8.00 | eV | NIST |
| IE | 8.30 | eV | NIST |
| logPoct/wat | 5.259 | Crippen Calculated Property | |
| McVol | 228.200 | ml/mol | McGowan Calculated Property |
| Tboil | 552.56 | K | Relay (1.0) Calculated Property |
| Tfus | 326.45 | 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 | [316.49; 759.36] | 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 | -1.26000e+00 | |||
| Coefficient B | 1.35124e+00 | |||
| Coefficient C | -7.21980e-04 | |||
| Coefficient D | 1.31360e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 316.49 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 392.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 460.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 521.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 575.50 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 623.32 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 665.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 701.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 732.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 759.36 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0021690; 0.0001475] | Pa×s | [350.26; 623.03] |
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 | -1.22731e+01 | |||
| Coefficient B | 2.15045e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 350.26 | |||
| Temperature range, max. | 623.03 | |||
| η | 0.0021690 | Pa×s | 350.26 | Calculated Property |
| η | 0.0013302 | Pa×s | 380.57 | Calculated Property |
| η | 0.0008768 | Pa×s | 410.88 | Calculated Property |
| η | 0.0006120 | Pa×s | 441.18 | Calculated Property |
| η | 0.0004474 | Pa×s | 471.49 | Calculated Property |
| η | 0.0003397 | Pa×s | 501.80 | Calculated Property |
| η | 0.0002661 | Pa×s | 532.11 | Calculated Property |
| η | 0.0002140 | Pa×s | 562.41 | Calculated Property |
| η | 0.0001760 | Pa×s | 592.72 | Calculated Property |
| η | 0.0001475 | Pa×s | 623.03 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6-Tri-isopropylacetophenone.
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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