- InChI
- InChI=1S/C2Cl4O2/c3-1(7)8-2(4,5)6
- InChI Key
- HCUYBXPSSCRKRF-UHFFFAOYSA-N
- Formula
- C2Cl4O2
- SMILES
- O=C(Cl)OC(Cl)(Cl)Cl
- Molecular Weight1
- 197.83
- CAS
- 503-38-8
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -456.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.68 | kJ/mol | Joback Calculated Property |
| IE | 11.29 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.690 | Crippen Calculated Property | |
| McVol | 95.440 | ml/mol | McGowan Calculated Property |
| Tboil | 414.34 | K | Relay (1.0) Calculated Property |
| Tfus | 216.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [116.41; 165.17] | 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 | 5.35700e+01 | |||
| Coefficient B | 2.92000e-01 | |||
| Coefficient C | -2.43800e-04 | |||
| Coefficient D | 6.34000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 116.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 129.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 139.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 147.98 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 154.43 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 159.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 162.43 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 164.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 165.22 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 165.17 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0321973; 0.0003414] | Pa×s | [216.15; 471.60] |
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 | -1.18296e+01 | |||
| Coefficient B | 1.81430e+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. | 216.15 | |||
| Temperature range, max. | 471.60 | |||
| η | 0.0321973 | Pa×s | 216.15 | Calculated Property |
| η | 0.0121534 | Pa×s | 244.53 | Calculated Property |
| η | 0.0056181 | Pa×s | 272.92 | Calculated Property |
| η | 0.0030034 | Pa×s | 301.30 | Calculated Property |
| η | 0.0017884 | Pa×s | 329.68 | Calculated Property |
| η | 0.0011562 | Pa×s | 358.07 | Calculated Property |
| η | 0.0007969 | Pa×s | 386.45 | Calculated Property |
| η | 0.0005779 | Pa×s | 414.83 | Calculated Property |
| η | 0.0004368 | Pa×s | 443.22 | Calculated Property |
| η | 0.0003414 | Pa×s | 471.60 | Calculated Property |
Similar Compounds
Find more compounds similar to trichloromethyl carbonochloridate.
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).
- 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
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