- InChI
- InChI=1S/C6H7ClO2/c1-3-4-9-6(8)5(2)7/h1,5H,4H2,2H3
- InChI Key
- IOJGKOMZXQERIZ-UHFFFAOYSA-N
- Formula
- C6H7ClO2
- SMILES
- C#CCOC(=O)C(C)Cl
- Molecular Weight1
- 146.57
- CAS
- 55360-12-8
- Other Names
-
- prop-2-ynyl-2-chloropropionate
- 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 | -248.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.56 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 0.790 | Crippen Calculated Property | |
| McVol | 106.480 | ml/mol | McGowan Calculated Property |
| Inp | [914.00; 953.00] |
|
|
| Inp | 924.00 | NIST | |
| Inp | 914.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 953.00 | NIST | |
| Inp | 948.00 | NIST | |
| Inp | 924.00 | NIST | |
| I | [1575.00; 1588.00] |
|
|
| I | 1580.00 | NIST | |
| I | 1575.00 | NIST | |
| I | 1588.00 | NIST | |
| I | 1580.00 | NIST | |
| Tboil | 437.12 | 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 | [194.38; 239.13] | J/mol×K | [422.21; 620.85] |
|
| Cp,gas | 194.38 | J/mol×K | 422.21 | Joback Calculated Property |
| Cp,gas | 202.84 | J/mol×K | 455.32 | Joback Calculated Property |
| Cp,gas | 210.89 | J/mol×K | 488.42 | Joback Calculated Property |
| Cp,gas | 218.53 | J/mol×K | 521.53 | Joback Calculated Property |
| Cp,gas | 225.79 | J/mol×K | 554.64 | Joback Calculated Property |
| Cp,gas | 232.65 | J/mol×K | 587.74 | Joback Calculated Property |
| Cp,gas | 239.13 | J/mol×K | 620.85 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-chloro, 2-propynyl 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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