- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [204.62; 448.97] | 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 | 3.22340e+01 | |||
| Coefficient B | 7.21740e-01 | |||
| Coefficient C | -3.40400e-04 | |||
| Coefficient D | 3.54000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 204.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 246.53 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 284.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 318.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 349.01 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 375.79 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 399.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 418.94 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 435.54 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 448.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0079591; 0.0002633] | Pa×s | [237.17; 461.64] |
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 | -1.18435e+01 | |||
| Coefficient B | 1.66258e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 237.17 | |||
| Temperature range, max. | 461.64 | |||
| η | 0.0079591 | Pa×s | 237.17 | Calculated Property |
| η | 0.0040847 | Pa×s | 262.11 | Calculated Property |
| η | 0.0023540 | Pa×s | 287.05 | Calculated Property |
| η | 0.0014816 | Pa×s | 311.99 | Calculated Property |
| η | 0.0009986 | Pa×s | 336.94 | Calculated Property |
| η | 0.0007107 | Pa×s | 361.88 | Calculated Property |
| η | 0.0005285 | Pa×s | 386.82 | Calculated Property |
| η | 0.0004074 | Pa×s | 411.76 | Calculated Property |
| η | 0.0003235 | Pa×s | 436.70 | Calculated Property |
| η | 0.0002633 | Pa×s | 461.64 | 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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