- InChI
- InChI=1S/C7H11Cl3O2/c1-2-5(8)3-4-12-7(11)6(9)10/h5-6H,2-4H2,1H3
- InChI Key
- DBQHNSLUZJVUHR-UHFFFAOYSA-N
- Formula
- C7H11Cl3O2
- SMILES
- CCC(Cl)CCOC(=O)C(Cl)Cl
- Molecular Weight1
- 233.52
- Other Names
-
- 1-Pentanol, 3-chloro, dichloroacetate
- 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).
- 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 | -557.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.34 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.741 | Crippen Calculated Property | |
| McVol | 153.650 | ml/mol | McGowan Calculated Property |
| Inp | [1347.00; 1360.00] |
|
|
| Inp | 1347.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1360.00 | NIST | |
| I | [2014.00; 2036.00] |
|
|
| I | 2014.00 | NIST | |
| I | 2017.00 | NIST | |
| I | 2031.00 | NIST | |
| I | 2036.00 | NIST | |
| I | 2014.00 | NIST | |
| Tboil | 504.39 | K | Relay (1.0) Calculated Property |
| Tfus | 253.24 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [209.90; 414.46] | 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 | 5.72430e+01 | |||
| Coefficient B | 6.46220e-01 | |||
| Coefficient C | -3.30000e-04 | |||
| Coefficient D | 4.10000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 209.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 246.37 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 279.11 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 308.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 333.88 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 356.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 375.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 391.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 404.27 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 414.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0074438; 0.0002550] | Pa×s | [270.74; 509.57] |
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 | -1.20987e+01 | |||
| Coefficient B | 1.94888e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 270.74 | |||
| Temperature range, max. | 509.57 | |||
| η | 0.0074438 | Pa×s | 270.74 | Calculated Property |
| η | 0.0039150 | Pa×s | 297.28 | Calculated Property |
| η | 0.0022877 | Pa×s | 323.81 | Calculated Property |
| η | 0.0014502 | Pa×s | 350.35 | Calculated Property |
| η | 0.0009802 | Pa×s | 376.89 | Calculated Property |
| η | 0.0006976 | Pa×s | 403.42 | Calculated Property |
| η | 0.0005177 | Pa×s | 429.96 | Calculated Property |
| η | 0.0003978 | Pa×s | 456.50 | Calculated Property |
| η | 0.0003146 | Pa×s | 483.03 | Calculated Property |
| η | 0.0002550 | Pa×s | 509.57 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-chloropentyl dichloroacetate.
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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