- InChI
- InChI=1S/C5H3Cl3O2/c1-2-3-10-4(9)5(6,7)8/h1H,3H2
- InChI Key
- PGSHGNZXQJZXFA-UHFFFAOYSA-N
- Formula
- C5H3Cl3O2
- SMILES
- C#CCOC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 201.44
- CAS
- 51698-77-2
- Other Names
-
- 2-Propyn-1-ol, trichloroacetate
- 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.
- I : 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 | -194.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.89 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.533 | Crippen Calculated Property | |
| McVol | 116.870 | ml/mol | McGowan Calculated Property |
| Inp | [1039.00; 1039.00] |
|
|
| Inp | 1039.00 | NIST | |
| Inp | 1039.00 | NIST | |
| I | [1686.00; 1686.00] |
|
|
| I | 1686.00 | NIST | |
| I | 1686.00 | NIST | |
| Tboil | 461.76 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.46; 253.99] | 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 | 5.17310e+01 | |||
| Coefficient B | 4.76300e-01 | |||
| Coefficient C | -3.82530e-04 | |||
| Coefficient D | 1.08490e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 155.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 177.16 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 195.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 210.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 222.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 232.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 240.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 246.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 250.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 253.99 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propynyl trichloroacetate.
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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