- InChI
- InChI=1S/C5H8Cl2O2/c1-2-4(7)9-5(8)3-6/h4H,2-3H2,1H3
- InChI Key
- ZRRXOTKSAAOYGT-UHFFFAOYSA-N
- Formula
- C5H8Cl2O2
- SMILES
- CCC(Cl)OC(=O)CCl
- Molecular Weight1
- 171.02
- Other Names
-
- 1-Propanol, 1-chloro, 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point 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 | -542.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.58 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.743 | Crippen Calculated Property | |
| McVol | 113.230 | ml/mol | McGowan Calculated Property |
| Inp | [1001.00; 1032.00] |
|
|
| Inp | 1027.00 | NIST | |
| Inp | 1001.00 | NIST | |
| Inp | 1011.00 | NIST | |
| Inp | 1006.00 | NIST | |
| Inp | 1032.00 | NIST | |
| Inp | 1027.00 | NIST | |
| I | [1599.00; 1649.00] |
|
|
| I | 1606.00 | NIST | |
| I | 1599.00 | NIST | |
| I | 1634.00 | NIST | |
| I | 1630.00 | NIST | |
| I | 1631.00 | NIST | |
| I | 1649.00 | NIST | |
| I | 1606.00 | NIST | |
| I | 1649.00 | NIST | |
| Tboil | 451.33 | K | Relay (1.0) Calculated Property |
| Tfus | 235.05 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [154.38; 302.47] | 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 | 4.78520e+01 | |||
| Coefficient B | 4.43520e-01 | |||
| Coefficient C | -1.97600e-04 | |||
| Coefficient D | 8.70000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 154.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 180.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 203.99 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 225.13 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 243.87 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 260.23 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 274.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 285.94 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 295.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 302.47 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0071995; 0.0002969] | Pa×s | [233.28; 448.10] |
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 | -1.15842e+01 | |||
| Coefficient B | 1.55142e+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. | 233.28 | |||
| Temperature range, max. | 448.10 | |||
| η | 0.0071995 | Pa×s | 233.28 | Calculated Property |
| η | 0.0038834 | Pa×s | 257.15 | Calculated Property |
| η | 0.0023262 | Pa×s | 281.02 | Calculated Property |
| η | 0.0015099 | Pa×s | 304.89 | Calculated Property |
| η | 0.0010435 | Pa×s | 328.76 | Calculated Property |
| η | 0.0007582 | Pa×s | 352.63 | Calculated Property |
| η | 0.0005736 | Pa×s | 376.50 | Calculated Property |
| η | 0.0004487 | Pa×s | 400.37 | Calculated Property |
| η | 0.0003608 | Pa×s | 424.24 | Calculated Property |
| η | 0.0002969 | Pa×s | 448.10 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-chloropropyl chloroacetate.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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