- InChI
- InChI=1S/C8H15ClO2/c1-4-5-6(2)11-8(10)7(3)9/h6-7H,4-5H2,1-3H3
- InChI Key
- QTQYTMIPKPUVCH-UHFFFAOYSA-N
- Formula
- C8H15ClO2
- SMILES
- CCCC(C)OC(=O)C(C)Cl
- Molecular Weight1
- 178.66
- CAS
- 88736-64-5
- Other Names
-
- 2-Chloropropionic acid, 2-pentyl ester
- 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 | -592.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.345 | Crippen Calculated Property | |
| McVol | 143.260 | ml/mol | McGowan Calculated Property |
| Inp | [1045.00; 1067.00] |
|
|
| Inp | 1050.00 | NIST | |
| Inp | 1045.00 | NIST | |
| Inp | 1067.00 | NIST | |
| Inp | 1063.00 | NIST | |
| Inp | 1059.00 | NIST | |
| Inp | 1050.00 | NIST | |
| I | [1385.00; 1404.00] |
|
|
| I | 1389.00 | NIST | |
| I | 1404.00 | NIST | |
| I | 1387.00 | NIST | |
| I | 1385.00 | NIST | |
| Tboil | 440.78 | 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 | [303.43; 372.12] | J/mol×K | [477.41; 662.99] |
|
| Cp,gas | 303.43 | J/mol×K | 477.41 | Joback Calculated Property |
| Cp,gas | 316.25 | J/mol×K | 508.34 | Joback Calculated Property |
| Cp,gas | 328.51 | J/mol×K | 539.27 | Joback Calculated Property |
| Cp,gas | 340.22 | J/mol×K | 570.20 | Joback Calculated Property |
| Cp,gas | 351.39 | J/mol×K | 601.13 | Joback Calculated Property |
| Cp,gas | 362.02 | J/mol×K | 632.06 | Joback Calculated Property |
| Cp,gas | 372.12 | J/mol×K | 662.99 | Joback Calculated Property |
| η | [0.0002213; 0.0132478] | Pa×s | [222.17; 477.41] |
|
| η | 0.0132478 | Pa×s | 222.17 | Joback Calculated Property |
| η | 0.0038724 | Pa×s | 264.71 | Joback Calculated Property |
| η | 0.0015912 | Pa×s | 307.25 | Joback Calculated Property |
| η | 0.0008117 | Pa×s | 349.79 | Joback Calculated Property |
| η | 0.0004792 | Pa×s | 392.33 | Joback Calculated Property |
| η | 0.0003136 | Pa×s | 434.87 | Joback Calculated Property |
| η | 0.0002213 | Pa×s | 477.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-chloro-, 1-methylbutyl 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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