- InChI
- InChI=1S/C4H6Cl2O/c1-2-3(7)4(5)6/h4H,2H2,1H3
- InChI Key
- SNWBFNJXVNSVKM-UHFFFAOYSA-N
- Formula
- C4H6Cl2O
- SMILES
- CCC(=O)C(Cl)Cl
- Molecular Weight1
- 141.00
- 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).
- Inp : Non-polar retention indices.
- 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 | -277.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.06 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.769 | Crippen Calculated Property | |
| McVol | 93.270 | ml/mol | McGowan Calculated Property |
| Inp | [814.00; 825.00] |
|
|
| Inp | 814.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | 814.00 | NIST | |
| Tboil | 417.73 | K | Relay (1.0) Calculated Property |
| Tfus | 262.79 | 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 | [117.76; 231.79] | 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 | 3.07110e+01 | |||
| Coefficient B | 3.75320e-01 | |||
| Coefficient C | -2.19100e-04 | |||
| Coefficient D | 4.48600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 117.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 138.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 156.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 172.08 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 186.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 198.29 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 208.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 217.81 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 225.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 231.79 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0052966; 0.0003585] | Pa×s | [229.61; 433.75] |
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 | -1.09623e+01 | |||
| Coefficient B | 1.31373e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 229.61 | |||
| Temperature range, max. | 433.75 | |||
| η | 0.0052966 | Pa×s | 229.61 | Calculated Property |
| η | 0.0031666 | Pa×s | 252.29 | Calculated Property |
| η | 0.0020609 | Pa×s | 274.97 | Calculated Property |
| η | 0.0014320 | Pa×s | 297.66 | Calculated Property |
| η | 0.0010476 | Pa×s | 320.34 | Calculated Property |
| η | 0.0007988 | Pa×s | 343.02 | Calculated Property |
| η | 0.0006299 | Pa×s | 365.70 | Calculated Property |
| η | 0.0005107 | Pa×s | 388.39 | Calculated Property |
| η | 0.0004237 | Pa×s | 411.07 | Calculated Property |
| η | 0.0003585 | Pa×s | 433.75 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butanone, 1,1-dichloro.
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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