- InChI
- InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
- InChI Key
- SJMLNDPIJZBEKY-UHFFFAOYSA-N
- Formula
- C4H5Cl3O2
- SMILES
- CCOC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 191.44
- CAS
- 515-84-4
- Other Names
-
- Acetic acid, 2,2,2-trichloroethyl ester
- Acetic acid, ester with trichloroethanol
- Ethyl trichloroacetate
- Trichloroethyl acetate
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- 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).
- 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 | 0.2985 | Relay (1.0) Calculated Property | |
| PAff | 790.40 | kJ/mol | NIST |
| BasG | 759.40 | kJ/mol | NIST |
| ΔcH°liquid | [-1879.00; -1872.00] | kJ/mol |
|
| ΔcH°liquid | -1879.00 ± 8.00 | kJ/mol | NIST |
| ΔcH°liquid | -1872.00 | kJ/mol | NIST |
| ΔfG° | -360.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -448.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [50.97; 51.00] | kJ/mol |
|
| ΔvapH° | 50.97 ± 0.12 | kJ/mol | NIST |
| ΔvapH° | 51.00 ± 0.10 | kJ/mol | NIST |
| IE | 10.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.920 | Crippen Calculated Property | |
| McVol | 111.380 | ml/mol | McGowan Calculated Property |
| Pc | 3505.43 | kPa | Joback Calculated Property |
| Inp | [930.00; 990.00] |
|
|
| Inp | 944.00 | NIST | |
| Inp | 930.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 955.00 | NIST | |
| Inp | 975.00 | NIST | |
| Inp | 981.00 | NIST | |
| Inp | 966.00 | NIST | |
| Inp | 965.00 | NIST | |
| Inp | 961.70 | NIST | |
| Inp | 990.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 981.00 | NIST | |
| I | [1390.00; 1443.00] |
|
|
| I | 1400.00 | NIST | |
| I | 1390.00 | NIST | |
| I | 1396.00 | NIST | |
| I | 1392.00 | NIST | |
| I | Outlier 1443.00 | NIST | |
| I | 1400.00 | NIST | |
| Tboil | 440.70 | K | NIST |
| Tc | 631.76 | K | Relay (1.0) Calculated Property |
| Tfus | 241.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.403 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 230.10 | J/mol×K | 298.00 | NIST |
| ΔvapH | [47.50; 49.00] | kJ/mol | [342.50; 366.50] |
|
| ΔvapH | 47.50 | kJ/mol | 342.50 | NIST |
| ΔvapH | 49.00 | kJ/mol | 366.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [145.43; 260.08] | 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 | 3.88610e+01 | |||
| Coefficient B | 4.75220e-01 | |||
| Coefficient C | -3.32200e-04 | |||
| Coefficient D | 7.82000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 145.43 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 189.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 206.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 220.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 232.58 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 242.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 249.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 255.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 260.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0056990; 0.0003167] | Pa×s | [269.35; 468.51] |
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 | -1.19664e+01 | |||
| Coefficient B | 1.83130e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 269.35 | |||
| Temperature range, max. | 468.51 | |||
| η | 0.0056990 | Pa×s | 269.35 | Calculated Property |
| η | 0.0034012 | Pa×s | 291.48 | Calculated Property |
| η | 0.0021832 | Pa×s | 313.61 | Calculated Property |
| η | 0.0014857 | Pa×s | 335.74 | Calculated Property |
| η | 0.0010604 | Pa×s | 357.87 | Calculated Property |
| η | 0.0007871 | Pa×s | 380.00 | Calculated Property |
| η | 0.0006037 | Pa×s | 402.12 | Calculated Property |
| η | 0.0004761 | Pa×s | 424.25 | Calculated Property |
| η | 0.0003844 | Pa×s | 446.38 | Calculated Property |
| η | 0.0003167 | Pa×s | 468.51 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.25; 202.65] | kPa | [288.45; 614.13] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.07732e+01 | |||
| Coefficient B | -3.23263e+03 | |||
| Coefficient C | -2.22620e+01 | |||
| Temperature range, min. | 288.45 | |||
| Temperature range, max. | 614.13 | |||
| Pvap | 0.25 | kPa | 288.45 | Calculated Property |
| Pvap | 1.09 | kPa | 324.64 | Calculated Property |
| Pvap | 3.40 | kPa | 360.82 | Calculated Property |
| Pvap | 8.56 | kPa | 397.01 | Calculated Property |
| Pvap | 18.30 | kPa | 433.20 | Calculated Property |
| Pvap | 34.58 | kPa | 469.38 | Calculated Property |
| Pvap | 59.42 | kPa | 505.57 | Calculated Property |
| Pvap | 94.69 | kPa | 541.76 | Calculated Property |
| Pvap | 142.00 | kPa | 577.94 | Calculated Property |
| Pvap | 202.65 | kPa | 614.13 | Calculated Property |
| Pvap | [0.87; 9.75] | kPa | [317.40; 368.30] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.82602e+01 | |||
| Coefficient B | -6.19646e+03 | |||
| Coefficient C | 1.93900e+01 | |||
| Reference | Usanovich and Dembitskii, 1959, 2 | |||
| Temperature range, min. | 317.40 | |||
| Temperature range, max. | 368.30 | |||
| Pvap | 0.87 | kPa | 317.40 | Calculated Property |
| Pvap | 1.18 | kPa | 323.06 | Calculated Property |
| Pvap | 1.58 | kPa | 328.71 | Calculated Property |
| Pvap | 2.10 | kPa | 334.37 | Calculated Property |
| Pvap | 2.77 | kPa | 340.02 | Calculated Property |
| Pvap | 3.62 | kPa | 345.68 | Calculated Property |
| Pvap | 4.69 | kPa | 351.33 | Calculated Property |
| Pvap | 6.03 | kPa | 356.99 | Calculated Property |
| Pvap | 7.70 | kPa | 362.64 | Calculated Property |
| Pvap | 9.75 | kPa | 368.30 | Calculated Property |
| Pvap | [0.87; 9.75] | kPa | [317.40; 368.30] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.82602e+01 | |||
| Coefficient B | -6.19646e+03 | |||
| Coefficient C | 1.93900e+01 | |||
| Reference | Usanovich and Dembitskii, 1959 | |||
| Temperature range, min. | 317.40 | |||
| Temperature range, max. | 368.30 | |||
| Pvap | 0.87 | kPa | 317.40 | Calculated Property |
| Pvap | 1.18 | kPa | 323.06 | Calculated Property |
| Pvap | 1.58 | kPa | 328.71 | Calculated Property |
| Pvap | 2.10 | kPa | 334.37 | Calculated Property |
| Pvap | 2.77 | kPa | 340.02 | Calculated Property |
| Pvap | 3.62 | kPa | 345.68 | Calculated Property |
| Pvap | 4.69 | kPa | 351.33 | Calculated Property |
| Pvap | 6.03 | kPa | 356.99 | Calculated Property |
| Pvap | 7.70 | kPa | 362.64 | Calculated Property |
| Pvap | 9.75 | kPa | 368.30 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, trichloro-, ethyl 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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