- InChI
- InChI=1S/C4Cl6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
- InChI Key
- MEFKFJOEVLUFAY-UHFFFAOYSA-N
- Formula
- C4Cl6O3
- SMILES
-
O=C(OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl
)Cl - Molecular Weight1
- 308.76
- CAS
- 4124-31-6
- Other Names
-
- Trichloroacetic anhydride
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -649.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.31 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.797 | Crippen Calculated Property | |
| McVol | 149.670 | ml/mol | McGowan Calculated Property |
| Inp | 1471.00 | NIST | |
| Tboil | 493.37 | K | Relay (1.0) Calculated Property |
| Tfus | 378.86 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 |
|---|---|---|---|---|
| ΔvapH | 56.00 | kJ/mol | 412.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 413.20 | K | 8.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [185.11; 275.38] | 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 | 6.04200e+01 | |||
| Coefficient B | 5.93400e-01 | |||
| Coefficient C | -5.46500e-04 | |||
| Coefficient D | 1.68060e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 185.11 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 209.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 228.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 244.09 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 255.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 263.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 269.39 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 272.83 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 274.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 275.38 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0020857; 0.0002240] | Pa×s | [411.46; 608.80] |
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 | -1.30554e+01 | |||
| Coefficient B | 2.83199e+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. | 411.46 | |||
| Temperature range, max. | 608.80 | |||
| η | 0.0020857 | Pa×s | 411.46 | Calculated Property |
| η | 0.0014724 | Pa×s | 433.39 | Calculated Property |
| η | 0.0010749 | Pa×s | 455.31 | Calculated Property |
| η | 0.0008077 | Pa×s | 477.24 | Calculated Property |
| η | 0.0006224 | Pa×s | 499.17 | Calculated Property |
| η | 0.0004902 | Pa×s | 521.09 | Calculated Property |
| η | 0.0003936 | Pa×s | 543.02 | Calculated Property |
| η | 0.0003215 | Pa×s | 564.95 | Calculated Property |
| η | 0.0002666 | Pa×s | 586.87 | Calculated Property |
| η | 0.0002240 | Pa×s | 608.80 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 100.92] | kPa | [329.40; 496.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.69248e+01 | |||
| Coefficient B | -5.85386e+03 | |||
| Coefficient C | -2.04830e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 329.40 | |||
| Temperature range, max. | 496.00 | |||
| Pvap | 0.13 | kPa | 329.40 | Calculated Property |
| Pvap | 0.39 | kPa | 347.91 | Calculated Property |
| Pvap | 1.00 | kPa | 366.42 | Calculated Property |
| Pvap | 2.37 | kPa | 384.93 | Calculated Property |
| Pvap | 5.15 | kPa | 403.44 | Calculated Property |
| Pvap | 10.42 | kPa | 421.96 | Calculated Property |
| Pvap | 19.82 | kPa | 440.47 | Calculated Property |
| Pvap | 35.69 | kPa | 458.98 | Calculated Property |
| Pvap | 61.29 | kPa | 477.49 | Calculated Property |
| Pvap | 100.92 | kPa | 496.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, trichloro-, anhydride.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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