- InChI
- InChI=1S/C6H9Cl3O2/c1-2-3-4(7)11-6(10)5(8)9/h4-5H,2-3H2,1H3
- InChI Key
- UGNFWJQEXFOHBR-UHFFFAOYSA-N
- Formula
- C6H9Cl3O2
- SMILES
- CCCC(Cl)OC(=O)C(Cl)Cl
- Molecular Weight1
- 219.49
- Other Names
-
- 1-Butanol, 1-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 | -554.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.98 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.698 | Crippen Calculated Property | |
| McVol | 139.560 | ml/mol | McGowan Calculated Property |
| Inp | [1156.00; 1173.00] |
|
|
| Inp | 1156.00 | NIST | |
| Inp | 1159.00 | NIST | |
| Inp | 1172.00 | NIST | |
| Inp | 1173.00 | NIST | |
| I | [1709.00; 1734.00] |
|
|
| I | 1709.00 | NIST | |
| I | 1729.00 | NIST | |
| I | 1723.00 | NIST | |
| I | 1734.00 | NIST | |
| I | 1733.00 | NIST | |
| Tboil | 473.52 | K | Relay (1.0) Calculated Property |
| Tfus | 232.09 | 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 | [188.69; 362.87] | 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 | 5.81520e+01 | |||
| Coefficient B | 5.51220e-01 | |||
| Coefficient C | -2.75600e-04 | |||
| Coefficient D | 2.91000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 188.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 219.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 248.03 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 273.01 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 294.97 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 314.02 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 330.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 343.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 354.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 362.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0081189; 0.0002696] | Pa×s | [259.47; 495.50] |
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 | -1.19617e+01 | |||
| Coefficient B | 1.85472e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 259.47 | |||
| Temperature range, max. | 495.50 | |||
| η | 0.0081189 | Pa×s | 259.47 | Calculated Property |
| η | 0.0042124 | Pa×s | 285.70 | Calculated Property |
| η | 0.0024405 | Pa×s | 311.92 | Calculated Property |
| η | 0.0015389 | Pa×s | 338.15 | Calculated Property |
| η | 0.0010369 | Pa×s | 364.37 | Calculated Property |
| η | 0.0007368 | Pa×s | 390.60 | Calculated Property |
| η | 0.0005465 | Pa×s | 416.82 | Calculated Property |
| η | 0.0004199 | Pa×s | 443.05 | Calculated Property |
| η | 0.0003323 | Pa×s | 469.27 | Calculated Property |
| η | 0.0002696 | Pa×s | 495.50 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-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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