- InChI
- InChI=1S/C7H13ClO2/c1-3-6(2)10-7(9)4-5-8/h6H,3-5H2,1-2H3
- InChI Key
- XLIOZHNKYDPTAJ-UHFFFAOYSA-N
- Formula
- C7H13ClO2
- SMILES
- CCC(C)OC(=O)CCCl
- Molecular Weight1
- 164.63
- Other Names
-
- Propanoic acid, 3-chloro, 1-methylpropyl 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 | -556.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.19 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.957 | Crippen Calculated Property | |
| McVol | 129.170 | ml/mol | McGowan Calculated Property |
| Inp | [1033.00; 1050.00] |
|
|
| Inp | 1033.00 | NIST | |
| Inp | 1038.00 | NIST | |
| Inp | 1050.00 | NIST | |
| Inp | 1043.00 | NIST | |
| Inp | 1042.00 | NIST | |
| Inp | 1033.00 | NIST | |
| I | [1459.00; 1471.00] |
|
|
| I | 1460.00 | NIST | |
| I | 1471.00 | NIST | |
| I | 1461.00 | NIST | |
| I | 1459.00 | NIST | |
| Tboil | 444.41 | 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 | [261.30; 322.79] | J/mol×K | [454.97; 638.34] |
|
| Cp,gas | 261.30 | J/mol×K | 454.97 | Joback Calculated Property |
| Cp,gas | 272.71 | J/mol×K | 485.53 | Joback Calculated Property |
| Cp,gas | 283.65 | J/mol×K | 516.09 | Joback Calculated Property |
| Cp,gas | 294.13 | J/mol×K | 546.66 | Joback Calculated Property |
| Cp,gas | 304.14 | J/mol×K | 577.22 | Joback Calculated Property |
| Cp,gas | 313.69 | J/mol×K | 607.78 | Joback Calculated Property |
| Cp,gas | 322.79 | J/mol×K | 638.34 | Joback Calculated Property |
| η | [0.0002538; 0.0083683] | Pa×s | [225.90; 454.97] |
|
| η | 0.0083683 | Pa×s | 225.90 | Joback Calculated Property |
| η | 0.0030670 | Pa×s | 264.08 | Joback Calculated Property |
| η | 0.0014485 | Pa×s | 302.26 | Joback Calculated Property |
| η | 0.0008094 | Pa×s | 340.44 | Joback Calculated Property |
| η | 0.0005087 | Pa×s | 378.61 | Joback Calculated Property |
| η | 0.0003480 | Pa×s | 416.79 | Joback Calculated Property |
| η | 0.0002538 | Pa×s | 454.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chloropropanoic acid, 2-butyl 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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