- InChI
- InChI=1S/C7H12Cl2O2/c1-4-7(2,3)11-6(10)5(8)9/h5H,4H2,1-3H3
- InChI Key
- LNEQKJQITSWMMZ-UHFFFAOYSA-N
- Formula
- C7H12Cl2O2
- SMILES
- CCC(C)(C)OC(=O)C(Cl)Cl
- Molecular Weight1
- 199.07
- 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 | -570.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.88 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.522 | Crippen Calculated Property | |
| McVol | 141.410 | ml/mol | McGowan Calculated Property |
| Inp | [1068.00; 1068.00] |
|
|
| Inp | 1068.00 | NIST | |
| Inp | 1068.00 | NIST | |
| I | [1446.00; 1446.00] |
|
|
| I | 1446.00 | NIST | |
| I | 1446.00 | NIST | |
| Tboil | 455.06 | K | Relay (1.0) Calculated Property |
| Tfus | 231.30 | 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 | [195.35; 407.12] | 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 | 2.15610e+01 | |||
| Coefficient B | 7.59360e-01 | |||
| Coefficient C | -4.78200e-04 | |||
| Coefficient D | 1.04400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 234.98 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 269.81 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 300.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 326.41 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 348.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 367.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 383.61 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 396.61 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 407.12 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0091323; 0.0002569] | Pa×s | [258.24; 483.30] |
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 | -1.23643e+01 | |||
| Coefficient B | 1.98028e+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. | 258.24 | |||
| Temperature range, max. | 483.30 | |||
| η | 0.0091323 | Pa×s | 258.24 | Calculated Property |
| η | 0.0046404 | Pa×s | 283.25 | Calculated Property |
| η | 0.0026317 | Pa×s | 308.25 | Calculated Property |
| η | 0.0016251 | Pa×s | 333.26 | Calculated Property |
| η | 0.0010734 | Pa×s | 358.27 | Calculated Property |
| η | 0.0007484 | Pa×s | 383.27 | Calculated Property |
| η | 0.0005454 | Pa×s | 408.28 | Calculated Property |
| η | 0.0004122 | Pa×s | 433.29 | Calculated Property |
| η | 0.0003212 | Pa×s | 458.29 | Calculated Property |
| η | 0.0002569 | Pa×s | 483.30 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, dichloro, 1,1-dimethylpropyl 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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