- InChI
- InChI=1S/C7H9ClO2/c1-2-6-10-7(9)4-3-5-8/h1H,3-6H2
- InChI Key
- DEICQYWFSRQMEV-UHFFFAOYSA-N
- Formula
- C7H9ClO2
- SMILES
- C#CCOC(=O)CCCCl
- 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).
- IE : Ionization energy (eV).
- 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 | -256.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.182 | Crippen Calculated Property | |
| McVol | 120.570 | ml/mol | McGowan Calculated Property |
| Inp | [1089.00; 1115.00] |
|
|
| Inp | 1111.00 | NIST | |
| Inp | 1089.00 | NIST | |
| Inp | 1109.00 | NIST | |
| Inp | 1115.00 | NIST | |
| I | [1817.00; 1892.00] |
|
|
| I | 1817.00 | NIST | |
| I | 1817.00 | NIST | |
| I | 1858.00 | NIST | |
| I | 1867.00 | NIST | |
| I | 1892.00 | NIST | |
| Tboil | 472.51 | 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, 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 | [172.54; 339.16] | 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 | 4.86040e+01 | |||
| Coefficient B | 5.26900e-01 | |||
| Coefficient C | -2.78730e-04 | |||
| Coefficient D | 4.23900e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 172.54 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 202.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 228.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 251.91 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 272.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 290.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 306.25 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 319.42 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 330.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 339.16 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 4-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
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