- InChI
- InChI=1S/C8H14Cl2O2/c1-2-7(10)4-3-5-12-8(11)6-9/h7H,2-6H2,1H3
- InChI Key
- JGYSQDHJMPJLSN-UHFFFAOYSA-N
- Formula
- C8H14Cl2O2
- SMILES
- CCC(Cl)CCCOC(=O)CCl
- Molecular Weight1
- 213.10
- Other Names
-
- 1-Hexanol, 4-chloro, chloroacetate
- 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 | -582.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.46 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.566 | Crippen Calculated Property | |
| McVol | 155.500 | ml/mol | McGowan Calculated Property |
| Inp | [1366.00; 1398.00] |
|
|
| Inp | 1366.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1398.00 | NIST | |
| I | [2091.00; 2106.00] |
|
|
| I | 2091.00 | NIST | |
| I | 2102.00 | NIST | |
| I | 2106.00 | NIST | |
| Tboil | 515.37 | 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 | [218.02; 457.24] | 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 | 4.51250e+01 | |||
| Coefficient B | 7.28520e-01 | |||
| Coefficient C | -3.60800e-04 | |||
| Coefficient D | 4.44000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 218.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 259.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 297.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 330.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 360.60 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 386.71 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 409.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 428.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 444.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 457.24 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0061273; 0.0002662] | Pa×s | [267.09; 491.66] |
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 | -1.19612e+01 | |||
| Coefficient B | 1.83390e+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. | 267.09 | |||
| Temperature range, max. | 491.66 | |||
| η | 0.0061273 | Pa×s | 267.09 | Calculated Property |
| η | 0.0034080 | Pa×s | 292.04 | Calculated Property |
| η | 0.0020789 | Pa×s | 316.99 | Calculated Property |
| η | 0.0013630 | Pa×s | 341.95 | Calculated Property |
| η | 0.0009464 | Pa×s | 366.90 | Calculated Property |
| η | 0.0006884 | Pa×s | 391.85 | Calculated Property |
| η | 0.0005202 | Pa×s | 416.80 | Calculated Property |
| η | 0.0004057 | Pa×s | 441.75 | Calculated Property |
| η | 0.0003250 | Pa×s | 466.71 | Calculated Property |
| η | 0.0002662 | Pa×s | 491.66 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-chlorohexyl chloroacetate.
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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