- InChI
- InChI=1S/C6H9Cl3O2/c7-3-1-2-4-11-6(10)5(8)9/h5H,1-4H2
- InChI Key
- QBXNHPCFNUVPAE-UHFFFAOYSA-N
- Formula
- C6H9Cl3O2
- SMILES
- O=C(OCCCCCl)C(Cl)Cl
- Molecular Weight1
- 219.49
- Other Names
-
- 1-Butanol, 4-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.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -522.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.15 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.352 | Crippen Calculated Property | |
| McVol | 139.560 | ml/mol | McGowan Calculated Property |
| Inp | [1302.00; 1332.00] |
|
|
| Inp | 1302.00 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1325.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1302.00 | NIST | |
| Ip | [2044.00; 2106.00] |
|
|
| Ip | 2044.00 | NIST | |
| Ip | 2076.00 | NIST | |
| Ip | 2083.00 | NIST | |
| Ip | 2097.00 | NIST | |
| Ip | 2106.00 | NIST | |
| Tboil | 498.64 | 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 | [189.00; 362.33] | 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 | 5.98340e+01 | |||
| Coefficient B | 5.45300e-01 | |||
| Coefficient C | -2.72400e-04 | |||
| Coefficient D | 2.96000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 189.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 219.97 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 247.79 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 272.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 294.37 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 313.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 329.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 342.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 353.91 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 362.33 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0054726; 0.0002915] | Pa×s | [274.47; 492.77] |
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 | -1.18277e+01 | |||
| Coefficient B | 1.81690e+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. | 274.47 | |||
| Temperature range, max. | 492.77 | |||
| η | 0.0054726 | Pa×s | 274.47 | Calculated Property |
| η | 0.0031972 | Pa×s | 298.73 | Calculated Property |
| η | 0.0020249 | Pa×s | 322.98 | Calculated Property |
| η | 0.0013669 | Pa×s | 347.24 | Calculated Property |
| η | 0.0009713 | Pa×s | 371.49 | Calculated Property |
| η | 0.0007198 | Pa×s | 395.75 | Calculated Property |
| η | 0.0005521 | Pa×s | 420.00 | Calculated Property |
| η | 0.0004360 | Pa×s | 444.26 | Calculated Property |
| η | 0.0003528 | Pa×s | 468.51 | Calculated Property |
| η | 0.0002915 | Pa×s | 492.77 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-chlorobutyl 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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