- InChI
- InChI=1S/C4H4Cl2O2/c1-8-4(7)3(6)2-5/h2H,1H3/b3-2+
- InChI Key
- DHANPGDOODFCAZ-NSCUHMNNSA-N
- Formula
- C4H4Cl2O2
- SMILES
- COC(=O)C(Cl)=CCl
- Molecular Weight1
- 154.98
- CAS
- 3533-70-8
- Other Names
-
- Methyl trans-2,3-dichloropropenoate
- trans-2,3-Dichloropropenoic acid, methyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : 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 |
|---|---|---|---|
| ω | 0.3763 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -343.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.79 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.478 | Crippen Calculated Property | |
| McVol | 94.840 | ml/mol | McGowan Calculated Property |
| Pc | 3838.78 | kPa | Joback Calculated Property |
| Inp | [917.00; 919.00] |
|
|
| Inp | 919.00 | NIST | |
| Inp | 917.00 | NIST | |
| I | [1464.00; 1473.00] |
|
|
| I | 1473.00 | NIST | |
| I | 1464.00 | NIST | |
| Tboil | 437.22 | K | Relay (1.0) Calculated Property |
| Tc | 645.61 | K | Relay (1.0) Calculated Property |
| Tfus | 290.61 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [154.00; 187.26] | J/mol×K | [428.24; 633.11] |
|
| Cp,gas | 154.00 | J/mol×K | 428.24 | Joback Calculated Property |
| Cp,gas | 160.45 | J/mol×K | 462.39 | Joback Calculated Property |
| Cp,gas | 166.52 | J/mol×K | 496.53 | Joback Calculated Property |
| Cp,gas | 172.23 | J/mol×K | 530.68 | Joback Calculated Property |
| Cp,gas | 177.58 | J/mol×K | 564.82 | Joback Calculated Property |
| Cp,gas | 182.58 | J/mol×K | 598.97 | Joback Calculated Property |
| Cp,gas | 187.26 | J/mol×K | 633.11 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl E-2,3-dichloropropenoate.
Sources
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