- 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 | 353.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
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 | [308.68; 716.04] | 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 | 1.25400e+01 | |||
| Coefficient B | 1.26302e+00 | |||
| Coefficient C | -6.87980e-04 | |||
| Coefficient D | 1.28460e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 308.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 378.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 442.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 498.29 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 548.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 592.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 630.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 663.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 691.99 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 716.04 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0025272; 0.0001515] | Pa×s | [353.15; 637.65] |
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 | -1.22885e+01 | |||
| Coefficient B | 2.22761e+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. | 353.15 | |||
| Temperature range, max. | 637.65 | |||
| η | 0.0025272 | Pa×s | 353.15 | Calculated Property |
| η | 0.0015051 | Pa×s | 384.76 | Calculated Property |
| η | 0.0009698 | Pa×s | 416.37 | Calculated Property |
| η | 0.0006649 | Pa×s | 447.98 | Calculated Property |
| η | 0.0004791 | Pa×s | 479.60 | Calculated Property |
| η | 0.0003595 | Pa×s | 511.21 | Calculated Property |
| η | 0.0002789 | Pa×s | 542.82 | Calculated Property |
| η | 0.0002225 | Pa×s | 574.43 | Calculated Property |
| η | 0.0001818 | Pa×s | 606.04 | Calculated Property |
| η | 0.0001515 | Pa×s | 637.65 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6-Triisopropylbenzoyl chloride.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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