- InChI
- InChI=1S/C9H16Cl2O2/c1-2-3-4-5-8(11)6-9(12)13-7-10/h8H,2-7H2,1H3
- InChI Key
- QVLVXAKSGCMENB-UHFFFAOYSA-N
- Formula
- C9H16Cl2O2
- SMILES
- CCCCCC(Cl)CC(=O)OCCl
- Molecular Weight1
- 227.13
- Other Names
-
- 3-Chlorooctanoic 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.
- 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 | -598.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.68 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.304 | Crippen Calculated Property | |
| McVol | 169.590 | ml/mol | McGowan Calculated Property |
| Inp | [1414.00; 1434.00] |
|
|
| Inp | 1425.00 | NIST | |
| Inp | 1414.00 | NIST | |
| Inp | 1434.00 | NIST | |
| Inp | 1425.00 | NIST | |
| Ip | [1969.00; 1988.00] |
|
|
| Ip | 1969.00 | NIST | |
| Ip | 1984.00 | NIST | |
| Ip | 1988.00 | NIST | |
| Ip | 1969.00 | NIST | |
| Tboil | 514.04 | 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 | [239.24; 508.84] | 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 | 4.42160e+01 | |||
| Coefficient B | 8.23520e-01 | |||
| Coefficient C | -4.15200e-04 | |||
| Coefficient D | 5.63000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 239.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 286.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 328.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 366.04 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 399.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 428.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 454.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 475.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 494.11 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 508.84 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0056847; 0.0002516] | Pa×s | [278.36; 506.21] |
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 | -1.20965e+01 | |||
| Coefficient B | 1.92806e+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. | 278.36 | |||
| Temperature range, max. | 506.21 | |||
| η | 0.0056847 | Pa×s | 278.36 | Calculated Property |
| η | 0.0031910 | Pa×s | 303.68 | Calculated Property |
| η | 0.0019577 | Pa×s | 328.99 | Calculated Property |
| η | 0.0012879 | Pa×s | 354.31 | Calculated Property |
| η | 0.0008959 | Pa×s | 379.63 | Calculated Property |
| η | 0.0006522 | Pa×s | 404.95 | Calculated Property |
| η | 0.0004928 | Pa×s | 430.26 | Calculated Property |
| η | 0.0003842 | Pa×s | 455.58 | Calculated Property |
| η | 0.0003075 | Pa×s | 480.90 | Calculated Property |
| η | 0.0002516 | Pa×s | 506.21 | Calculated Property |
Similar Compounds
Find more compounds similar to CHLOROMETHYL 3-CHLORO-OCTANOATE.
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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