- InChI
- InChI=1S/C5H8Cl2O2/c6-2-1-3-9-5(8)4-7/h1-4H2
- InChI Key
- CWZVJVDIQWKNJX-UHFFFAOYSA-N
- Formula
- C5H8Cl2O2
- SMILES
- O=C(CCl)OCCCCl
- Molecular Weight1
- 171.02
- Other Names
-
- 1-Propanol, 3-chloro, chloroacetate
- 3-chloropropyl chloroacetate
- 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.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -492.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.47 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.397 | Crippen Calculated Property | |
| McVol | 113.230 | ml/mol | McGowan Calculated Property |
| Inp | [1118.00; 1138.00] |
|
|
| Inp | 1138.00 | NIST | |
| Inp | 1118.00 | NIST | |
| Inp | 1130.00 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1134.00 | NIST | |
| Ip | [1848.00; 1909.00] |
|
|
| Ip | 1848.00 | NIST | |
| Ip | 1851.00 | NIST | |
| Ip | 1890.00 | NIST | |
| Ip | 1896.00 | NIST | |
| Ip | 1902.00 | NIST | |
| Ip | 1909.00 | NIST | |
| Ip | 1848.00 | NIST | |
| Ip | 1909.00 | NIST | |
| Tboil | 478.05 | K | Relay (1.0) Calculated Property |
| Tc | 687.43 | K | Relay (1.0) Calculated Property |
| Tfus | 237.73 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [154.70; 301.93] | 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 | 4.95340e+01 | |||
| Coefficient B | 4.37600e-01 | |||
| Coefficient C | -1.94400e-04 | |||
| Coefficient D | 9.20000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 154.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 180.42 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 203.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 224.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 243.26 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 259.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 273.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 285.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 294.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 301.93 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047299; 0.0003186] | Pa×s | [248.28; 445.36] |
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 | -1.14502e+01 | |||
| Coefficient B | 1.51360e+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. | 248.28 | |||
| Temperature range, max. | 445.36 | |||
| η | 0.0047299 | Pa×s | 248.28 | Calculated Property |
| η | 0.0028857 | Pa×s | 270.18 | Calculated Property |
| η | 0.0018960 | Pa×s | 292.08 | Calculated Property |
| η | 0.0013209 | Pa×s | 313.97 | Calculated Property |
| η | 0.0009647 | Pa×s | 335.87 | Calculated Property |
| η | 0.0007321 | Pa×s | 357.77 | Calculated Property |
| η | 0.0005736 | Pa×s | 379.67 | Calculated Property |
| η | 0.0004615 | Pa×s | 401.57 | Calculated Property |
| η | 0.0003798 | Pa×s | 423.47 | Calculated Property |
| η | 0.0003186 | Pa×s | 445.36 | Calculated Property |
Similar Compounds
Find more compounds similar to CHLOROACETIC ACID, 3-CHLOROPROPYL 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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