- InChI
- InChI=1S/C7H10Cl4O2/c1-2-3-5(8)4-13-6(12)7(9,10)11/h5H,2-4H2,1H3
- InChI Key
- KLZWAXURZZRALT-UHFFFAOYSA-N
- Formula
- C7H10Cl4O2
- SMILES
- CCCC(Cl)COC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 267.96
- Other Names
-
- 1-Pentanol, 2-chloro, trichloroacetate
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -534.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.02 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.307 | Crippen Calculated Property | |
| McVol | 165.890 | ml/mol | McGowan Calculated Property |
| Inp | [1348.00; 1398.00] |
|
|
| Inp | 1348.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1393.00 | NIST | |
| Inp | 1398.00 | NIST | |
| I | [1905.00; 1935.00] |
|
|
| I | 1905.00 | NIST | |
| I | 1908.00 | NIST | |
| I | 1920.00 | NIST | |
| I | 1935.00 | NIST | |
| Tboil | 513.02 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [222.16; 423.66] | 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 | 4.73430e+01 | |||
| Coefficient B | 7.72920e-01 | |||
| Coefficient C | -5.19000e-04 | |||
| Coefficient D | 1.22400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 222.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 261.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 295.26 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 324.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 349.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 370.69 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 388.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 402.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 414.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 423.66 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047377; 0.0002309] | Pa×s | [318.08; 542.56] |
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 | -1.26551e+01 | |||
| Coefficient B | 2.32292e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 318.08 | |||
| Temperature range, max. | 542.56 | |||
| η | 0.0047377 | Pa×s | 318.08 | Calculated Property |
| η | 0.0027858 | Pa×s | 343.02 | Calculated Property |
| η | 0.0017604 | Pa×s | 367.96 | Calculated Property |
| η | 0.0011791 | Pa×s | 392.91 | Calculated Property |
| η | 0.0008285 | Pa×s | 417.85 | Calculated Property |
| η | 0.0006058 | Pa×s | 442.79 | Calculated Property |
| η | 0.0004579 | Pa×s | 467.73 | Calculated Property |
| η | 0.0003561 | Pa×s | 492.67 | Calculated Property |
| η | 0.0002838 | Pa×s | 517.62 | Calculated Property |
| η | 0.0002309 | Pa×s | 542.56 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-chloropentyl trichloroacetate.
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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