- InChI
- InChI=1S/C7H12Cl2O2/c1-2-3-4-6(9)7(10)11-5-8/h6H,2-5H2,1H3
- InChI Key
- SLCVMKYCEWYVKS-UHFFFAOYSA-N
- Formula
- C7H12Cl2O2
- SMILES
- CCCCC(Cl)C(=O)OCCl
- Molecular Weight1
- 199.07
- CAS
- 80418-53-7
- Other Names
-
- 2-Chlorohexanoic acid, chloromethyl ester
- 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 | -565.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.76 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.524 | Crippen Calculated Property | |
| McVol | 141.410 | ml/mol | McGowan Calculated Property |
| Inp | [1194.00; 1207.00] |
|
|
| Inp | 1194.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | 1207.00 | NIST | |
| Inp | 1199.00 | NIST | |
| Inp | 1194.00 | NIST | |
| I | [1704.00; 1733.00] |
|
|
| I | 1704.00 | NIST | |
| I | 1713.00 | NIST | |
| I | 1733.00 | NIST | |
| Tboil | 477.10 | 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 | [196.81; 405.65] | 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 | 4.60340e+01 | |||
| Coefficient B | 6.33520e-01 | |||
| Coefficient C | -3.06400e-04 | |||
| Coefficient D | 3.25000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 196.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 233.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 266.14 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 295.59 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 321.69 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 344.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 364.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 380.97 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 394.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 405.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0065410; 0.0002790] | Pa×s | [255.82; 477.15] |
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 | -1.18303e+01 | |||
| Coefficient B | 1.73974e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 255.82 | |||
| Temperature range, max. | 477.15 | |||
| η | 0.0065410 | Pa×s | 255.82 | Calculated Property |
| η | 0.0036027 | Pa×s | 280.41 | Calculated Property |
| η | 0.0021846 | Pa×s | 305.00 | Calculated Property |
| η | 0.0014274 | Pa×s | 329.60 | Calculated Property |
| η | 0.0009894 | Pa×s | 354.19 | Calculated Property |
| η | 0.0007192 | Pa×s | 378.78 | Calculated Property |
| η | 0.0005436 | Pa×s | 403.37 | Calculated Property |
| η | 0.0004243 | Pa×s | 427.97 | Calculated Property |
| η | 0.0003402 | Pa×s | 452.56 | Calculated Property |
| η | 0.0002790 | Pa×s | 477.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Chloromethyl 2-chlorohexanoate.
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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