- InChI
- InChI=1S/C16H23ClO/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3
- InChI Key
- OSKNTKJPGKHDHV-UHFFFAOYSA-N
- Formula
- C16H23ClO
- SMILES
-
CC(C)c1cc(C(C)C)c(C(=O)Cl)c(C(
C)C)c1 - Molecular Weight1
- 266.81
- CAS
- 57199-00-5
- Other Names
-
- Benzoyl chloride, 2,4,6-tris(1-methylethyl)-
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -337.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.53 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.436 | Crippen Calculated Property | |
| McVol | 226.350 | ml/mol | McGowan Calculated Property |
| Tboil | 549.91 | K | Relay (1.0) Calculated Property |
| Tfus | 300.40 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [602.27; 689.28] | J/mol×K | [697.28; 910.93] | 
|
| Cp,gas | 602.27 | J/mol×K | 697.28 | Joback Calculated Property |
| Cp,gas | 619.23 | J/mol×K | 732.89 | Joback Calculated Property |
| Cp,gas | 635.16 | J/mol×K | 768.50 | Joback Calculated Property |
| Cp,gas | 650.09 | J/mol×K | 804.11 | Joback Calculated Property |
| Cp,gas | 664.07 | J/mol×K | 839.71 | Joback Calculated Property |
| Cp,gas | 677.12 | J/mol×K | 875.32 | Joback Calculated Property |
| Cp,gas | 689.28 | J/mol×K | 910.93 | Joback Calculated Property |
| η | [0.0001124; 0.0019303] | Pa×s | [368.91; 697.28] |
|
| η | 0.0019303 | Pa×s | 368.91 | Joback Calculated Property |
| η | 0.0008848 | Pa×s | 423.64 | Joback Calculated Property |
| η | 0.0004848 | Pa×s | 478.37 | Joback Calculated Property |
| η | 0.0003006 | Pa×s | 533.10 | Joback Calculated Property |
| η | 0.0002037 | Pa×s | 587.82 | Joback Calculated Property |
| η | 0.0001475 | Pa×s | 642.55 | Joback Calculated Property |
| η | 0.0001124 | Pa×s | 697.28 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6-Triisopropylbenzoyl chloride.
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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