- InChI
- InChI=1S/C8H15ClO2/c1-3-4-7(2)11-8(10)5-6-9/h7H,3-6H2,1-2H3
- InChI Key
- ZODXJJOAYWVAGY-UHFFFAOYSA-N
- Formula
- C8H15ClO2
- SMILES
- CCCC(C)OC(=O)CCCl
- Molecular Weight1
- 178.66
- CAS
- 88736-67-8
- Other Names
-
- Propanoic acid, 3-chloro, 1-methylbutyl 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 | -574.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.15 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.347 | Crippen Calculated Property | |
| McVol | 143.260 | ml/mol | McGowan Calculated Property |
| Inp | [1114.00; 1135.00] |
|
|
| Inp | 1119.00 | NIST | |
| Inp | 1114.00 | NIST | |
| Inp | 1135.00 | NIST | |
| Inp | 1132.00 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1119.00 | NIST | |
| I | [1537.00; 1548.00] |
|
|
| I | 1537.00 | NIST | |
| I | 1548.00 | NIST | |
| I | 1540.00 | NIST | |
| I | 1538.00 | NIST | |
| I | 1537.00 | NIST | |
| Tboil | 458.01 | 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 | [303.25; 370.32] | J/mol×K | [477.85; 659.49] |
|
| Cp,gas | 303.25 | J/mol×K | 477.85 | Joback Calculated Property |
| Cp,gas | 315.72 | J/mol×K | 508.12 | Joback Calculated Property |
| Cp,gas | 327.67 | J/mol×K | 538.40 | Joback Calculated Property |
| Cp,gas | 339.10 | J/mol×K | 568.67 | Joback Calculated Property |
| Cp,gas | 350.01 | J/mol×K | 598.94 | Joback Calculated Property |
| Cp,gas | 360.42 | J/mol×K | 629.22 | Joback Calculated Property |
| Cp,gas | 370.32 | J/mol×K | 659.49 | Joback Calculated Property |
| η | [0.0002331; 0.0079591] | Pa×s | [237.17; 477.85] |
|
| η | 0.0079591 | Pa×s | 237.17 | Joback Calculated Property |
| η | 0.0028869 | Pa×s | 277.28 | Joback Calculated Property |
| η | 0.0013531 | Pa×s | 317.40 | Joback Calculated Property |
| η | 0.0007518 | Pa×s | 357.51 | Joback Calculated Property |
| η | 0.0004703 | Pa×s | 397.62 | Joback Calculated Property |
| η | 0.0003206 | Pa×s | 437.74 | Joback Calculated Property |
| η | 0.0002331 | Pa×s | 477.85 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chloropropanoic acid, 2-pentyl 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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