- InChI
- InChI=1S/C7H9ClO2/c1-3-4-10-7(9)5-6(2)8/h1,6H,4-5H2,2H3
- InChI Key
- SXWQUSUURHRLLH-UHFFFAOYSA-N
- Formula
- C7H9ClO2
- SMILES
- C#CCOC(=O)CC(C)Cl
- Molecular Weight1
- 160.60
- 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 | -274.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.12 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.180 | Crippen Calculated Property | |
| McVol | 120.570 | ml/mol | McGowan Calculated Property |
| Inp | [1017.00; 1045.00] |
|
|
| Inp | 1020.00 | NIST | |
| Inp | 1020.00 | NIST | |
| Inp | 1017.00 | NIST | |
| Inp | 1035.00 | NIST | |
| Inp | 1045.00 | NIST | |
| I | [1749.00; 1797.00] |
|
|
| I | 1749.00 | NIST | |
| I | 1765.00 | NIST | |
| I | 1797.00 | NIST | |
| I | 1749.00 | NIST | |
| Tboil | 444.19 | 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 | [172.22; 339.70] | 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 | 4.69220e+01 | |||
| Coefficient B | 5.32820e-01 | |||
| Coefficient C | -2.81930e-04 | |||
| Coefficient D | 4.18900e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 172.22 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 201.99 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 228.66 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 252.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 273.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 291.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 307.00 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 320.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 331.02 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 339.70 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-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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