- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [183.41; 397.38] | 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 | 3.31430e+01 | |||
| Coefficient B | 6.26740e-01 | |||
| Coefficient C | -2.86000e-04 | |||
| Coefficient D | 2.35000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 183.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 220.11 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 253.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 283.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 310.10 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 333.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 354.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 371.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 385.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 397.38 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0083683; 0.0002702] | Pa×s | [225.90; 446.84] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.17263e+01 | |||
| Coefficient B | 1.56842e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 225.90 | |||
| Temperature range, max. | 446.84 | |||
| η | 0.0083683 | Pa×s | 225.90 | Calculated Property |
| η | 0.0042372 | Pa×s | 250.45 | Calculated Property |
| η | 0.0024226 | Pa×s | 275.00 | Calculated Property |
| η | 0.0015181 | Pa×s | 299.55 | Calculated Property |
| η | 0.0010211 | Pa×s | 324.10 | Calculated Property |
| η | 0.0007262 | Pa×s | 348.64 | Calculated Property |
| η | 0.0005402 | Pa×s | 373.19 | Calculated Property |
| η | 0.0004168 | Pa×s | 397.74 | Calculated Property |
| η | 0.0003314 | Pa×s | 422.29 | Calculated Property |
| η | 0.0002702 | Pa×s | 446.84 | 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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