- InChI
- InChI=1S/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3
- InChI Key
- JLEJCNOTNLZCHQ-UHFFFAOYSA-N
- Formula
- C4H7ClO2
- SMILES
- COC(=O)C(C)Cl
- Molecular Weight1
- 122.55
- Other Names
-
- 2-Chloropropanoic acid methyl ester
- 2-Chloropropionic acid methyl ester
- CH3CHClC(O)OCH3
- Methyl 2-chloropropanoate
- Methyl 2-chloropropionate
- Methyl «alpha»-chloropropionate
- NSC 70983
- Propionic acid, 2-chloro-, methyl ester
- UN 2933
- «alpha»-Chloropropionic acid methyl ester
- 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).
- 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).
- 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 | 0.3456 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -2105.00 | kJ/mol | NIST |
| ΔfH°gas | -471.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.51 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.787 | Crippen Calculated Property | |
| McVol | 86.900 | ml/mol | McGowan Calculated Property |
| Pc | 3782.33 | kPa | Joback Calculated Property |
| Inp | [756.00; 790.00] |
|
|
| Inp | 781.00 | NIST | |
| Inp | 774.00 | NIST | |
| Inp | Outlier 756.00 | NIST | |
| Inp | 790.00 | NIST | |
| Inp | 783.00 | NIST | |
| Inp | 766.00 | NIST | |
| Inp | 780.00 | NIST | |
| Inp | 781.00 | NIST | |
| Inp | 768.00 | NIST | |
| Inp | 768.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 781.00 | NIST | |
| Inp | 766.00 | NIST | |
| Inp | 772.00 | NIST | |
| I | [1198.00; 1261.00] |
|
|
| I | 1221.00 | NIST | |
| I | 1202.00 | NIST | |
| I | 1236.00 | NIST | |
| I | 1261.00 | NIST | |
| I | 1260.00 | NIST | |
| I | 1202.00 | NIST | |
| I | 1198.00 | NIST | |
| I | 1248.00 | NIST | |
| Tboil | 405.70 | K | NIST |
| Tc | 582.33 | K | Relay (1.0) Calculated Property |
| Tfus | 213.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.319 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [119.76; 242.61] | 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 | 3.58700e+01 | |||
| Coefficient B | 3.41740e-01 | |||
| Coefficient C | -1.22800e-04 | |||
| Coefficient D | -1.22000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 119.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 140.86 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 160.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 177.70 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 193.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 207.14 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 218.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 228.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 236.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 242.61 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0088264; 0.0002680] | Pa×s | [192.09; 401.87] |
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 | -1.14245e+01 | |||
| Coefficient B | 1.28594e+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. | 192.09 | |||
| Temperature range, max. | 401.87 | |||
| η | 0.0088264 | Pa×s | 192.09 | Calculated Property |
| η | 0.0042774 | Pa×s | 215.40 | Calculated Property |
| η | 0.0023878 | Pa×s | 238.71 | Calculated Property |
| η | 0.0014787 | Pa×s | 262.02 | Calculated Property |
| η | 0.0009903 | Pa×s | 285.32 | Calculated Property |
| η | 0.0007046 | Pa×s | 308.63 | Calculated Property |
| η | 0.0005259 | Pa×s | 331.94 | Calculated Property |
| η | 0.0004078 | Pa×s | 355.25 | Calculated Property |
| η | 0.0003264 | Pa×s | 378.56 | Calculated Property |
| η | 0.0002680 | Pa×s | 401.87 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-chloro-, methyl ester.
Sources
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