- InChI
- InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
- InChI Key
- UDWZXMQIEHAAQT-UHFFFAOYSA-N
- Formula
- C6H10Cl2O
- SMILES
- CC(C)(C)C(=O)C(Cl)Cl
- Molecular Weight1
- 169.05
- CAS
- 22591-21-5
- Other Names
-
- 1,1-Dichloro-3,3-dimethyl-2-butanone
- 1,1-dichloro-3,3-dimethylbutan-2-one
- Dichloromethyl tert-butyl ketone
- Dichloropinacolin
- Dichloropinakolin
- «alpha»,«alpha»-Dichloropinacolin
- «omega»,«omega»-Dichlorpinakolin
- 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 | -329.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.62 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.405 | Crippen Calculated Property | |
| McVol | 121.450 | ml/mol | McGowan Calculated Property |
| Tboil | 436.87 | K | Relay (1.0) Calculated Property |
| Tfus | [321.20; 324.00] | K |
|
| Tfus | 321.20 ± 0.50 | K | NIST |
| Tfus | 324.00 ± 2.00 | K | NIST |
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 | [158.72; 336.44] | 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 | 4.42000e+00 | |||
| Coefficient B | 6.91160e-01 | |||
| Coefficient C | -4.99700e-04 | |||
| Coefficient D | 1.40560e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 158.72 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 192.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 221.94 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 247.13 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 268.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 286.90 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 302.37 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 315.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 326.69 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 336.44 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0018160; 0.0003348] | Pa×s | [322.60; 469.61] |
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 | -1.17128e+01 | |||
| Coefficient B | 1.74259e+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. | 322.60 | |||
| Temperature range, max. | 469.61 | |||
| η | 0.0018160 | Pa×s | 322.60 | Calculated Property |
| η | 0.0013998 | Pa×s | 338.93 | Calculated Property |
| η | 0.0011051 | Pa×s | 355.27 | Calculated Property |
| η | 0.0008908 | Pa×s | 371.60 | Calculated Property |
| η | 0.0007312 | Pa×s | 387.94 | Calculated Property |
| η | 0.0006098 | Pa×s | 404.27 | Calculated Property |
| η | 0.0005158 | Pa×s | 420.61 | Calculated Property |
| η | 0.0004418 | Pa×s | 436.94 | Calculated Property |
| η | 0.0003827 | Pa×s | 453.27 | Calculated Property |
| η | 0.0003348 | Pa×s | 469.61 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butanone, 1,1-dichloro-3,3-dimethyl-.
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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