- InChI
- InChI=1S/C7H11Cl3O2/c1-4-6(2,3)12-5(11)7(8,9)10/h4H2,1-3H3
- InChI Key
- IOFGLFCKRVLSBV-UHFFFAOYSA-N
- Formula
- C7H11Cl3O2
- SMILES
- CCC(C)(C)OC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 233.52
- 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 | -551.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.40 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.088 | Crippen Calculated Property | |
| McVol | 153.650 | ml/mol | McGowan Calculated Property |
| Inp | [1147.00; 1147.00] |
|
|
| Inp | 1147.00 | NIST | |
| Inp | 1147.00 | NIST | |
| I | [1417.00; 1417.00] |
|
|
| I | 1417.00 | NIST | |
| I | 1417.00 | NIST | |
| Tboil | 465.01 | K | Relay (1.0) Calculated Property |
| Tfus | 245.08 | 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 | [207.61; 416.32] | 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 | 1.16610e+01 | |||
| Coefficient B | 8.86060e-01 | |||
| Coefficient C | -6.67200e-04 | |||
| Coefficient D | 1.85800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 207.61 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 249.85 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 285.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 316.52 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 342.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 363.35 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 380.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 395.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 406.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 416.32 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0055481; 0.0002373] | Pa×s | [305.58; 517.14] |
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 | -1.28987e+01 | |||
| Coefficient B | 2.35432e+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. | 305.58 | |||
| Temperature range, max. | 517.14 | |||
| η | 0.0055481 | Pa×s | 305.58 | Calculated Property |
| η | 0.0031999 | Pa×s | 329.09 | Calculated Property |
| η | 0.0019861 | Pa×s | 352.59 | Calculated Property |
| η | 0.0013085 | Pa×s | 376.10 | Calculated Property |
| η | 0.0009054 | Pa×s | 399.61 | Calculated Property |
| η | 0.0006527 | Pa×s | 423.11 | Calculated Property |
| η | 0.0004870 | Pa×s | 446.62 | Calculated Property |
| η | 0.0003741 | Pa×s | 470.13 | Calculated Property |
| η | 0.0002948 | Pa×s | 493.64 | Calculated Property |
| η | 0.0002373 | Pa×s | 517.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, trichloro, 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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