- InChI
- InChI=1S/C6H5Cl3O2/c1-3-4(2)11-5(10)6(7,8)9/h1,4H,2H3
- InChI Key
- KEBRGWUCOLOSMN-UHFFFAOYSA-N
- Formula
- C6H5Cl3O2
- SMILES
- C#CC(C)OC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 215.46
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 | -237.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.19 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.921 | Crippen Calculated Property | |
| McVol | 130.960 | ml/mol | McGowan Calculated Property |
| Tboil | 452.57 | K | Relay (1.0) Calculated Property |
| Tfus | 306.98 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [241.30; 281.24] | J/mol×K | [493.84; 719.37] | 
|
| Cp,gas | 241.30 | J/mol×K | 493.84 | Joback Calculated Property |
| Cp,gas | 249.58 | J/mol×K | 531.43 | Joback Calculated Property |
| Cp,gas | 257.17 | J/mol×K | 569.02 | Joback Calculated Property |
| Cp,gas | 264.09 | J/mol×K | 606.61 | Joback Calculated Property |
| Cp,gas | 270.38 | J/mol×K | 644.20 | Joback Calculated Property |
| Cp,gas | 276.09 | J/mol×K | 681.79 | Joback Calculated Property |
| Cp,gas | 281.24 | J/mol×K | 719.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Trichloroacetic acid, but-3-yn-2-yl 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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