- InChI
- InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3
- InChI Key
- QABLOFMHHSOFRJ-UHFFFAOYSA-N
- Formula
- C3H5ClO2
- SMILES
- COC(=O)CCl
- Molecular Weight1
- 108.52
- CAS
- 96-34-4
- Other Names
-
- Acetic acid, 2-chloro-, methyl ester
- Chloroacetic acid methyl ester
- ClH2CCOOCH3
- Methyl chloroacetate
- Methyl chloroethanoate
- Methyl ester of chloroacetic acid
- Methyl monochloracetate
- Methyl monochloroacetate
- Methylester kyseliny chloroctove
- Monochloroacetic acid, methyl ester
- NSC 2635
- UN 2295
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔcH°liquid | -1451.00 | kJ/mol | NIST |
| ΔfG° | -271.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -444.00 ± 10.00 | kJ/mol | NIST |
| ΔfH°liquid | -487.00 ± 8.80 | kJ/mol | NIST |
| ΔfusH° | 10.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [43.40; 46.74] | kJ/mol |
|
| ΔvapH° | 46.74 | kJ/mol | NIST |
| ΔvapH° | 43.40 ± 4.20 | kJ/mol | NIST |
| ΔvapH° | 46.73 ± 0.06 | kJ/mol | NIST |
| ΔvapH° | 46.70 ± 0.10 | kJ/mol | NIST |
| IE | [10.30; 10.70] | eV |
|
| IE | 10.30 | eV | NIST |
| IE | 10.53 ± 0.05 | eV | NIST |
| IE | 10.70 | eV | NIST |
| log10WS | -0.09 | Crippen Calculated Property | |
| logPoct/wat | 0.398 | Crippen Calculated Property | |
| McVol | 72.810 | ml/mol | McGowan Calculated Property |
| Pc | 4462.28 | kPa | Joback Calculated Property |
| Inp | [679.00; 731.00] |
|
|
| Inp | 708.00 | NIST | |
| Inp | 691.00 | NIST | |
| Inp | 679.00 | NIST | |
| Inp | 705.00 | NIST | |
| Inp | 729.40 | NIST | |
| Inp | 731.00 | NIST | |
| I | [1270.00; 1345.00] |
|
|
| I | 1270.00 | NIST | |
| I | 1314.00 | NIST | |
| I | 1345.00 | NIST | |
| I | 1318.00 | NIST | |
| Tboil | [400.00; 404.70] | K |
|
| Tboil | 402.60 | K | NIST |
| Tboil | 404.00 ± 3.00 | K | NIST |
| Tboil | Outlier 400.00 ± 3.00 | K | NIST |
| Tboil | 403.10 ± 0.50 | K | NIST |
| Tboil | 403.20 ± 0.50 | K | NIST |
| Tboil | 403.10 ± 0.50 | K | NIST |
| Tboil | 404.70 ± 0.50 | K | NIST |
| Tc | 570.48 | K | Joback Calculated Property |
| Tfus | [240.50; 241.00] | K |
|
| Tfus | 241.00 ± 0.02 | K | NIST |
| Tfus | 240.50 ± 0.20 | K | NIST |
| Vc | 0.277 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [117.88; 147.10] | J/mol×K | [381.76; 570.48] |
|
| Cp,gas | 117.88 | J/mol×K | 381.76 | Joback Calculated Property |
| Cp,gas | 123.10 | J/mol×K | 413.21 | Joback Calculated Property |
| Cp,gas | 128.19 | J/mol×K | 444.67 | Joback Calculated Property |
| Cp,gas | 133.14 | J/mol×K | 476.12 | Joback Calculated Property |
| Cp,gas | 137.95 | J/mol×K | 507.57 | Joback Calculated Property |
| Cp,gas | 142.60 | J/mol×K | 539.02 | Joback Calculated Property |
| Cp,gas | 147.10 | J/mol×K | 570.48 | Joback Calculated Property |
| η | [0.0003300; 0.0025693] | Pa×s | [225.65; 381.76] |
|
| η | 0.0025693 | Pa×s | 225.65 | Joback Calculated Property |
| η | 0.0015292 | Pa×s | 251.67 | Joback Calculated Property |
| η | 0.0010031 | Pa×s | 277.69 | Joback Calculated Property |
| η | 0.0007073 | Pa×s | 303.70 | Joback Calculated Property |
| η | 0.0005270 | Pa×s | 329.72 | Joback Calculated Property |
| η | 0.0004099 | Pa×s | 355.74 | Joback Calculated Property |
| η | 0.0003300 | Pa×s | 381.76 | Joback Calculated Property |
| ΔvapH | [39.23; 46.70] | kJ/mol | [350.50; 402.60] |
|
| ΔvapH | 46.70 | kJ/mol | 350.50 | NIST |
| ΔvapH | 45.50 | kJ/mol | 360.00 | NIST |
| ΔvapH | 39.23 | kJ/mol | 402.60 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 403.20 | K | 98.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [301.98; 427.49] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50317e+01 | |||
| Coefficient B | -3.58037e+03 | |||
| Coefficient C | -5.91440e+01 | |||
| Temperature range, min. | 301.98 | |||
| Temperature range, max. | 427.49 | |||
| Pvap | 1.33 | kPa | 301.98 | Calculated Property |
| Pvap | 2.97 | kPa | 315.93 | Calculated Property |
| Pvap | 6.09 | kPa | 329.87 | Calculated Property |
| Pvap | 11.64 | kPa | 343.82 | Calculated Property |
| Pvap | 20.94 | kPa | 357.76 | Calculated Property |
| Pvap | 35.76 | kPa | 371.71 | Calculated Property |
| Pvap | 58.33 | kPa | 385.65 | Calculated Property |
| Pvap | 91.40 | kPa | 399.60 | Calculated Property |
| Pvap | 138.25 | kPa | 413.54 | Calculated Property |
| Pvap | 202.66 | kPa | 427.49 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, chloro-, methyl ester.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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