- InChI
- InChI=1S/C6H11ClO/c1-3-5(7)6(8)4-2/h5H,3-4H2,1-2H3
- InChI Key
- JLRAWVOPMUYZEP-UHFFFAOYSA-N
- Formula
- C6H11ClO
- SMILES
- CCC(=O)C(Cl)CC
- Molecular Weight1
- 134.60
- 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 | -331.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.53 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.983 | Crippen Calculated Property | |
| McVol | 109.210 | ml/mol | McGowan Calculated Property |
| Inp | [888.00; 888.00] |
|
|
| Inp | 888.00 | NIST | |
| Inp | 888.00 | NIST | |
| Tboil | 424.72 | K | Relay (1.0) Calculated Property |
| Tfus | 268.17 | 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 | [146.78; 326.70] | 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 | 1.60020e+01 | |||
| Coefficient B | 5.58540e-01 | |||
| Coefficient C | -3.07500e-04 | |||
| Coefficient D | 5.96600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 146.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 177.76 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 205.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 230.34 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 252.32 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 271.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 288.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 303.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 315.94 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 326.70 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0059488; 0.0003249] | Pa×s | [222.23; 431.95] |
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 | -1.11126e+01 | |||
| Coefficient B | 1.33073e+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. | 222.23 | |||
| Temperature range, max. | 431.95 | |||
| η | 0.0059488 | Pa×s | 222.23 | Calculated Property |
| η | 0.0033699 | Pa×s | 245.53 | Calculated Property |
| η | 0.0021067 | Pa×s | 268.83 | Calculated Property |
| η | 0.0014195 | Pa×s | 292.14 | Calculated Property |
| η | 0.0010139 | Pa×s | 315.44 | Calculated Property |
| η | 0.0007585 | Pa×s | 338.74 | Calculated Property |
| η | 0.0005890 | Pa×s | 362.04 | Calculated Property |
| η | 0.0004716 | Pa×s | 385.34 | Calculated Property |
| η | 0.0003873 | Pa×s | 408.64 | Calculated Property |
| η | 0.0003249 | Pa×s | 431.95 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexanone, 4-chloro.
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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