- InChI
- InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
- InChI Key
- HKMLRUAPIDAGIE-UHFFFAOYSA-N
- Formula
- C3H4Cl2O2
- SMILES
- COC(=O)C(Cl)Cl
- Molecular Weight1
- 142.97
- CAS
- 116-54-1
- Other Names
-
- Dichloroacetic acid methyl ester
- Methyl dichloroacetate
- UN 2299
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3317 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | [-1316.00; -1312.00] | kJ/mol |
|
| ΔcH°liquid | -1316.00 ± 4.00 | kJ/mol | NIST |
| ΔcH°liquid | -1312.00 | kJ/mol | NIST |
| ΔfH°gas | -425.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [38.00; 47.72] | kJ/mol |
|
| ΔvapH° | 47.72 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 47.70 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 38.00 | kJ/mol | NIST |
| IE | 10.93 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.963 | Crippen Calculated Property | |
| McVol | 85.050 | ml/mol | McGowan Calculated Property |
| Pc | 4072.51 | kPa | Joback Calculated Property |
| Inp | [785.00; 835.00] |
|
|
| Inp | 808.00 | NIST | |
| Inp | 791.00 | NIST | |
| Inp | 785.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | Outlier 835.00 | NIST | |
| Inp | 792.00 | NIST | |
| Inp | 786.00 | NIST | |
| Inp | 811.50 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | 792.00 | NIST | |
| I | [1361.00; 1391.00] |
|
|
| I | 1361.00 | NIST | |
| I | 1387.00 | NIST | |
| I | 1365.00 | NIST | |
| I | 1362.00 | NIST | |
| I | 1391.00 | NIST | |
| I | 1361.00 | NIST | |
| Tboil | [416.00; 416.00] | K |
|
| Tboil | 416.00 | K | NIST |
| Tboil | 416.00 ± 3.00 | K | NIST |
| Tc | 615.84 | K | Relay (1.0) Calculated Property |
| Tfus | 221.20 ± 0.02 | K | NIST |
| Vc | 0.305 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [136.06; 166.31] | J/mol×K | [400.88; 598.16] |
|
| Cp,gas | 136.06 | J/mol×K | 400.88 | Joback Calculated Property |
| Cp,gas | 141.70 | J/mol×K | 433.76 | Joback Calculated Property |
| Cp,gas | 147.10 | J/mol×K | 466.64 | Joback Calculated Property |
| Cp,gas | 152.27 | J/mol×K | 499.52 | Joback Calculated Property |
| Cp,gas | 157.19 | J/mol×K | 532.40 | Joback Calculated Property |
| Cp,gas | 161.88 | J/mol×K | 565.28 | Joback Calculated Property |
| Cp,gas | 166.31 | J/mol×K | 598.16 | Joback Calculated Property |
| η | [0.0003474; 0.0074674] | Pa×s | [210.74; 400.88] |
|
| η | 0.0074674 | Pa×s | 210.74 | Joback Calculated Property |
| η | 0.0032060 | Pa×s | 242.43 | Joback Calculated Property |
| η | 0.0016737 | Pa×s | 274.12 | Joback Calculated Property |
| η | 0.0009997 | Pa×s | 305.81 | Joback Calculated Property |
| η | 0.0006578 | Pa×s | 337.50 | Joback Calculated Property |
| η | 0.0004651 | Pa×s | 369.19 | Joback Calculated Property |
| η | 0.0003474 | Pa×s | 400.88 | Joback Calculated Property |
| ΔvapH | [44.90; 47.20] | kJ/mol | [346.00; 406.00] |
|
| ΔvapH | 47.20 | kJ/mol | 346.00 | NIST |
| ΔvapH | 44.90 | kJ/mol | 406.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [310.95; 441.80] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.47756e+01 | |||
| Coefficient B | -3.57133e+03 | |||
| Coefficient C | -6.44470e+01 | |||
| Temperature range, min. | 310.95 | |||
| Temperature range, max. | 441.80 | |||
| Pvap | 1.33 | kPa | 310.95 | Calculated Property |
| Pvap | 2.99 | kPa | 325.49 | Calculated Property |
| Pvap | 6.15 | kPa | 340.03 | Calculated Property |
| Pvap | 11.77 | kPa | 354.57 | Calculated Property |
| Pvap | 21.18 | kPa | 369.11 | Calculated Property |
| Pvap | 36.13 | kPa | 383.64 | Calculated Property |
| Pvap | 58.83 | kPa | 398.18 | Calculated Property |
| Pvap | 91.95 | kPa | 412.72 | Calculated Property |
| Pvap | 138.68 | kPa | 427.26 | Calculated Property |
| Pvap | 202.65 | kPa | 441.80 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, dichloro-, methyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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that the value is more than 2 standard deviations away from the
property mean.
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