- InChI
- InChI=1S/C5H8Cl2O2/c1-3-5(6,7)4(8)9-2/h3H2,1-2H3
- InChI Key
- VAPJFYJBCCPOAV-UHFFFAOYSA-N
- Formula
- C5H8Cl2O2
- SMILES
- CCC(Cl)(Cl)C(=O)OC
- Molecular Weight1
- 171.02
- Other Names
-
- Butyric acid, 2,2-dichloro-, methyl 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.
- 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 | -475.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.37 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.743 | Crippen Calculated Property | |
| McVol | 113.230 | ml/mol | McGowan Calculated Property |
| Inp | [949.00; 958.00] |
|
|
| Inp | 957.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 958.00 | NIST | |
| Inp | 957.00 | NIST | |
| Tboil | 429.86 | K | Relay (1.0) Calculated Property |
| Tfus | 234.84 | 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 | [153.24; 303.40] | 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 | 2.50610e+01 | |||
| Coefficient B | 5.63440e-01 | |||
| Coefficient C | -3.66200e-04 | |||
| Coefficient D | 8.11000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.15 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 229.27 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 247.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 263.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 277.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 287.84 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 296.55 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 303.40 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0068245; 0.0003027] | Pa×s | [250.70; 451.92] |
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 | -1.19842e+01 | |||
| Coefficient B | 1.75414e+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. | 250.70 | |||
| Temperature range, max. | 451.92 | |||
| η | 0.0068245 | Pa×s | 250.70 | Calculated Property |
| η | 0.0038482 | Pa×s | 273.06 | Calculated Property |
| η | 0.0023665 | Pa×s | 295.42 | Calculated Property |
| η | 0.0015584 | Pa×s | 317.77 | Calculated Property |
| η | 0.0010841 | Pa×s | 340.13 | Calculated Property |
| η | 0.0007887 | Pa×s | 362.49 | Calculated Property |
| η | 0.0005954 | Pa×s | 384.85 | Calculated Property |
| η | 0.0004636 | Pa×s | 407.21 | Calculated Property |
| η | 0.0003705 | Pa×s | 429.57 | Calculated Property |
| η | 0.0003027 | Pa×s | 451.92 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2,2-dichloro-, methyl 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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