- InChI
- InChI=1S/C6H9Cl3O2/c1-3-4(2)11-5(10)6(7,8)9/h4H,3H2,1-2H3
- InChI Key
- CJTKROHEGUUXOZ-UHFFFAOYSA-N
- Formula
- C6H9Cl3O2
- SMILES
- CCC(C)OC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 219.49
- CAS
- 4484-80-4
- Other Names
-
- Acetic acid, trichloro, 1-methylpropyl 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).
- IE : Ionization energy (eV).
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -520.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.50 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.698 | Crippen Calculated Property | |
| McVol | 139.560 | ml/mol | McGowan Calculated Property |
| Inp | [1091.00; 1091.00] |
|
|
| Inp | 1091.00 | NIST | |
| Inp | 1091.00 | NIST | |
| I | 1395.00 | NIST | |
| Tboil | 452.45 | K | Relay (1.0) Calculated Property |
| Tfus | 233.01 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [273.69; 324.93] | J/mol×K | [503.72; 713.37] |
|
| Cp,gas | 273.69 | J/mol×K | 503.72 | Joback Calculated Property |
| Cp,gas | 283.85 | J/mol×K | 538.66 | Joback Calculated Property |
| Cp,gas | 293.33 | J/mol×K | 573.60 | Joback Calculated Property |
| Cp,gas | 302.15 | J/mol×K | 608.54 | Joback Calculated Property |
| Cp,gas | 310.34 | J/mol×K | 643.48 | Joback Calculated Property |
| Cp,gas | 317.93 | J/mol×K | 678.43 | Joback Calculated Property |
| Cp,gas | 324.93 | J/mol×K | 713.37 | Joback Calculated Property |
| η | [0.0002543; 0.0072183] | Pa×s | [276.89; 503.72] |
|
| η | 0.0072183 | Pa×s | 276.89 | Joback Calculated Property |
| η | 0.0029564 | Pa×s | 314.70 | Joback Calculated Property |
| η | 0.0014664 | Pa×s | 352.50 | Joback Calculated Property |
| η | 0.0008331 | Pa×s | 390.31 | Joback Calculated Property |
| η | 0.0005231 | Pa×s | 428.11 | Joback Calculated Property |
| η | 0.0003542 | Pa×s | 465.91 | Joback Calculated Property |
| η | 0.0002543 | Pa×s | 503.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Trichloroacetic acid, 2-butyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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