- InChI
- InChI=1S/C12H22Cl2O2/c1-2-3-4-5-6-7-8-11(14)9-12(15)16-10-13/h11H,2-10H2,1H3
- InChI Key
- CFGPHVBCOWJONO-UHFFFAOYSA-N
- Formula
- C12H22Cl2O2
- SMILES
- CCCCCCCCC(Cl)CC(=O)OCCl
- Molecular Weight1
- 269.21
- 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 | -661.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.20 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.474 | Crippen Calculated Property | |
| McVol | 211.860 | ml/mol | McGowan Calculated Property |
| Inp | [1726.00; 1746.00] |
|
|
| Inp | 1726.00 | NIST | |
| Inp | 1746.00 | NIST | |
| Inp | 1730.00 | NIST | |
| Inp | 1736.00 | NIST | |
| Inp | 1726.00 | NIST | |
| Ip | [2273.00; 2290.00] |
|
|
| Ip | 2273.00 | NIST | |
| Ip | 2287.00 | NIST | |
| Ip | 2290.00 | NIST | |
| Ip | 2273.00 | NIST | |
| Tboil | 555.24 | 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 | [302.88; 663.61] | 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 | 4.14890e+01 | |||
| Coefficient B | 1.10852e+00 | |||
| Coefficient C | -5.78400e-04 | |||
| Coefficient D | 9.20000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 302.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 365.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 421.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 471.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 516.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 555.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 589.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 618.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 643.19 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 663.61 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0043295; 0.0002018] | Pa×s | [312.17; 550.55] |
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 | -1.25235e+01 | |||
| Coefficient B | 2.21054e+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. | 312.17 | |||
| Temperature range, max. | 550.55 | |||
| η | 0.0043295 | Pa×s | 312.17 | Calculated Property |
| η | 0.0024884 | Pa×s | 338.66 | Calculated Property |
| η | 0.0015499 | Pa×s | 365.14 | Calculated Property |
| η | 0.0010291 | Pa×s | 391.63 | Calculated Property |
| η | 0.0007198 | Pa×s | 418.12 | Calculated Property |
| η | 0.0005253 | Pa×s | 444.60 | Calculated Property |
| η | 0.0003972 | Pa×s | 471.09 | Calculated Property |
| η | 0.0003094 | Pa×s | 497.57 | Calculated Property |
| η | 0.0002472 | Pa×s | 524.06 | Calculated Property |
| η | 0.0002018 | Pa×s | 550.55 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chloroundecanoic acid, chloromethyl ester.
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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