- InChI
- InChI=1S/C8H13ClO2/c1-2-3-7-11-8(10)5-4-6-9/h2H,1,3-7H2
- InChI Key
- BRFXAUYDTUPHNQ-UHFFFAOYSA-N
- Formula
- C8H13ClO2
- SMILES
- C=CCCOC(=O)CCCCl
- Molecular Weight1
- 176.64
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | -448.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.97 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.125 | Crippen Calculated Property | |
| McVol | 138.960 | ml/mol | McGowan Calculated Property |
| Inp | [1171.00; 1200.00] |
|
|
| Inp | 1187.00 | NIST | |
| Inp | 1171.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1187.00 | NIST | |
| I | [1749.00; 1797.00] |
|
|
| I | 1749.00 | NIST | |
| I | 1765.00 | NIST | |
| I | 1797.00 | NIST | |
| Tboil | 478.44 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [285.88; 347.55] | J/mol×K | [474.97; 656.34] |
|
| Cp,gas | 285.88 | J/mol×K | 474.97 | Joback Calculated Property |
| Cp,gas | 297.41 | J/mol×K | 505.20 | Joback Calculated Property |
| Cp,gas | 308.42 | J/mol×K | 535.43 | Joback Calculated Property |
| Cp,gas | 318.94 | J/mol×K | 565.66 | Joback Calculated Property |
| Cp,gas | 328.96 | J/mol×K | 595.89 | Joback Calculated Property |
| Cp,gas | 338.49 | J/mol×K | 626.12 | Joback Calculated Property |
| Cp,gas | 347.55 | J/mol×K | 656.34 | Joback Calculated Property |
| η | [0.0002484; 0.0047212] | Pa×s | [250.41; 474.97] |
|
| η | 0.0047212 | Pa×s | 250.41 | Joback Calculated Property |
| η | 0.0021006 | Pa×s | 287.84 | Joback Calculated Property |
| η | 0.0011261 | Pa×s | 325.26 | Joback Calculated Property |
| η | 0.0006866 | Pa×s | 362.69 | Joback Calculated Property |
| η | 0.0004592 | Pa×s | 400.12 | Joback Calculated Property |
| η | 0.0003290 | Pa×s | 437.54 | Joback Calculated Property |
| η | 0.0002484 | Pa×s | 474.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 4-chloro, 3-butenyl 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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