- InChI
- InChI=1S/C8H9Cl3O2/c1-3-5-6(4-2)13-7(12)8(9,10)11/h6H,4H2,1-2H3
- InChI Key
- ALHKHMGMXWSIDK-UHFFFAOYSA-N
- Formula
- C8H9Cl3O2
- SMILES
- CC#CC(CC)OC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 243.51
- 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).
- Inp : Non-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 | -268.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.65 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.702 | Crippen Calculated Property | |
| McVol | 159.140 | ml/mol | McGowan Calculated Property |
| Inp | [1317.00; 1317.00] |
|
|
| Inp | 1317.00 | NIST | |
| Inp | 1317.00 | NIST | |
| Tboil | 483.14 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [322.79; 376.49] | J/mol×K | [558.48; 787.96] |
|
| Cp,gas | 322.79 | J/mol×K | 558.48 | Joback Calculated Property |
| Cp,gas | 333.63 | J/mol×K | 596.73 | Joback Calculated Property |
| Cp,gas | 343.67 | J/mol×K | 634.97 | Joback Calculated Property |
| Cp,gas | 352.93 | J/mol×K | 673.22 | Joback Calculated Property |
| Cp,gas | 361.47 | J/mol×K | 711.47 | Joback Calculated Property |
| Cp,gas | 369.31 | J/mol×K | 749.72 | Joback Calculated Property |
| Cp,gas | 376.49 | J/mol×K | 787.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Trichloroacetic acid, hex-4-yn-3-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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