- InChI
- InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
- InChI Key
- YNJBWRMUSHSURL-UHFFFAOYSA-N
- Formula
- C2HCl3O2
- SMILES
- O=C(O)C(Cl)(Cl)Cl
- Molecular Weight1
- 163.39
- CAS
- 76-03-9
- Other Names
-
- Acetic acid, 2,2,2-trichloro-
- Acetic acid, trichloro-
- Aceto-Caustin
- Acide trichloracetique
- Acido tricloroacetico
- Amchem Grass Killer
- CCl3COOH
- Konesta
- Kyselina trichloroctova
- NSC 215204
- TCA
- TKhU
- TKhUK
- Trichloorazijnzuur
- Trichloracetic acid
- Trichloressigsaeure
- Trichloroethanoic acid
- UN 1839
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- γ : Surface Tension (N/m).
- 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 |
|---|---|---|---|
| ω | 0.5911 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| PAff | 770.00 | kJ/mol | NIST |
| BasG | 739.10 | kJ/mol | NIST |
| ΔcH°solid | [-497.50; -490.80] | kJ/mol |
|
| ΔcH°solid | -497.50 ± 8.40 | kJ/mol | NIST |
| ΔcH°solid | -490.80 | kJ/mol | NIST |
| ΔfH°gas | -433.67 | kJ/mol | NIST |
| ΔfusH° | 16.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.43 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.441 | Crippen Calculated Property | |
| McVol | 83.200 | ml/mol | McGowan Calculated Property |
| Pc | 5099.69 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | 1390.00 | NIST | |
| Tboil | [468.35; 470.70] | K |
|
| Tboil | 469.20 | K | NIST |
| Tboil | 470.70 | K | NIST |
| Tboil | 468.35 ± 0.50 | K | NIST |
| Tc | 685.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [330.40; 332.31] | K |
|
| Tfus | 330.40 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 332.31 ± 0.07 | K | NIST |
| Tfus | 332.00 ± 1.50 | K | NIST |
| Tfus | 332.25 ± 0.10 | K | NIST |
| Vc | 0.293 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
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,solid | 314.00 | J/mol×K | 304.50 | NIST |
| ΔfusH | [5.88; 5.90] | kJ/mol | [330.70; 332.25] |
|
| ΔfusH | 5.88 | kJ/mol | 330.70 | NIST |
| ΔfusH | 5.88 | kJ/mol | 330.70 | NIST |
| ΔfusH | 5.90 | kJ/mol | 332.25 | NIST |
| ΔvapH | [57.20; 65.00] | kJ/mol | [399.50; 427.50] |
|
| ΔvapH | 65.00 | kJ/mol | 399.50 | NIST |
| ΔvapH | 57.20 | kJ/mol | 427.50 | NIST |
| ΔfusS | 17.75 | J/mol×K | 332.25 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 414.70 | K | 3.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [100.29; 159.57] | 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 | 1.98700e+01 | |||
| Coefficient B | 3.90800e-01 | |||
| Coefficient C | -3.90600e-04 | |||
| Coefficient D | 1.39500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 100.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 115.42 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 127.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 136.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 143.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 148.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 152.41 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 155.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 157.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 159.57 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0032694; 0.0004997] | Pa×s | [331.74; 479.50] |
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 | -1.18189e+01 | |||
| Coefficient B | 2.02220e+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. | 331.74 | |||
| Temperature range, max. | 479.50 | |||
| η | 0.0032694 | Pa×s | 331.74 | Calculated Property |
| η | 0.0024526 | Pa×s | 348.16 | Calculated Property |
| η | 0.0018882 | Pa×s | 364.58 | Calculated Property |
| η | 0.0014867 | Pa×s | 380.99 | Calculated Property |
| η | 0.0011940 | Pa×s | 397.41 | Calculated Property |
| η | 0.0009757 | Pa×s | 413.83 | Calculated Property |
| η | 0.0008098 | Pa×s | 430.25 | Calculated Property |
| η | 0.0006813 | Pa×s | 446.66 | Calculated Property |
| η | 0.0005803 | Pa×s | 463.08 | Calculated Property |
| η | 0.0004997 | Pa×s | 479.50 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [4.61; 102.28] | kPa | [385.77; 471.08] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48182e+01 | |||
| Coefficient B | -3.72782e+03 | |||
| Coefficient C | -1.05268e+02 | |||
| Reference | McDonald, Shrader, et al., 1959, 2 | |||
| Temperature range, min. | 385.77 | |||
| Temperature range, max. | 471.08 | |||
| Pvap | 4.61 | kPa | 385.77 | Calculated Property |
| Pvap | 7.12 | kPa | 395.25 | Calculated Property |
| Pvap | 10.69 | kPa | 404.73 | Calculated Property |
| Pvap | 15.67 | kPa | 414.21 | Calculated Property |
| Pvap | 22.44 | kPa | 423.69 | Calculated Property |
| Pvap | 31.48 | kPa | 433.16 | Calculated Property |
| Pvap | 43.33 | kPa | 442.64 | Calculated Property |
| Pvap | 58.60 | kPa | 452.12 | Calculated Property |
| Pvap | 77.99 | kPa | 461.60 | Calculated Property |
| Pvap | 102.28 | kPa | 471.08 | Calculated Property |
| Pvap | [4.61; 102.28] | kPa | [385.77; 471.08] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48182e+01 | |||
| Coefficient B | -3.72782e+03 | |||
| Coefficient C | -1.05268e+02 | |||
| Reference | McDonald, Shrader, et al., 1959 | |||
| Temperature range, min. | 385.77 | |||
| Temperature range, max. | 471.08 | |||
| Pvap | 4.61 | kPa | 385.77 | Calculated Property |
| Pvap | 7.12 | kPa | 395.25 | Calculated Property |
| Pvap | 10.69 | kPa | 404.73 | Calculated Property |
| Pvap | 15.67 | kPa | 414.21 | Calculated Property |
| Pvap | 22.44 | kPa | 423.69 | Calculated Property |
| Pvap | 31.48 | kPa | 433.16 | Calculated Property |
| Pvap | 43.33 | kPa | 442.64 | Calculated Property |
| Pvap | 58.60 | kPa | 452.12 | Calculated Property |
| Pvap | 77.99 | kPa | 461.60 | Calculated Property |
| Pvap | 102.28 | kPa | 471.08 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.03; 0.02] | N/m | [330.65; 469.65] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 5.98469e-02 | |||
| Coefficient B | -8.95000e-05 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 330.65 | |||
| Temperature range, max. | 469.65 | |||
| γ | 0.03 | N/m | 330.65 | Calculated Property |
| γ | 0.03 | N/m | 346.09 | Calculated Property |
| γ | 0.03 | N/m | 361.54 | Calculated Property |
| γ | 0.03 | N/m | 376.98 | Calculated Property |
| γ | 0.02 | N/m | 392.43 | Calculated Property |
| γ | 0.02 | N/m | 407.87 | Calculated Property |
| γ | 0.02 | N/m | 423.32 | Calculated Property |
| γ | 0.02 | N/m | 438.76 | Calculated Property |
| γ | 0.02 | N/m | 454.21 | Calculated Property |
| γ | 0.02 | N/m | 469.65 | Calculated Property |
Similar Compounds
Find more compounds similar to Trichloroacetic Acid.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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