- InChI
- InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
- InChI Key
- SDKQOGSGNPGPRN-UHFFFAOYSA-N
- Formula
- C11H13N
- SMILES
- Cc1cc(C)c(CC#N)c(C)c1
- Molecular Weight1
- 159.23
- CAS
- 34688-71-6
- Other Names
-
- 2,4,6-Trimethylphenylacetonitrile
- Benzeneacetonitrile, 2,4,6-trimethyl-
- 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).
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 119.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.63 | kJ/mol | Joback Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.678 | Crippen Calculated Property | |
| McVol | 143.470 | ml/mol | McGowan Calculated Property |
| Tboil | 544.30 | K | Relay (1.0) Calculated Property |
| Tfus | 321.41 | 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 | [332.23; 397.90] | J/mol×K | [594.98; 817.34] | 
|
| Cp,gas | 332.23 | J/mol×K | 594.98 | Joback Calculated Property |
| Cp,gas | 344.84 | J/mol×K | 632.04 | Joback Calculated Property |
| Cp,gas | 356.76 | J/mol×K | 669.10 | Joback Calculated Property |
| Cp,gas | 368.00 | J/mol×K | 706.16 | Joback Calculated Property |
| Cp,gas | 378.60 | J/mol×K | 743.22 | Joback Calculated Property |
| Cp,gas | 388.56 | J/mol×K | 780.28 | Joback Calculated Property |
| Cp,gas | 397.90 | J/mol×K | 817.34 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6-Trimethylbenzyl cyanide.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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