- InChI
- InChI=1S/C2F3N3O6/c3-1(4,6(9)10)2(5,7(11)12)8(13)14
- InChI Key
- YZXMNZPACCLUCJ-UHFFFAOYSA-N
- Formula
- C2F3N3O6
- SMILES
-
O=[N+]([O-])C(F)(F)C(F)([N+](=
O)[O-])[N+](=O)[O-] - Molecular Weight1
- 219.03
- CAS
- 20165-38-2
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 |
|---|---|---|---|
| ΔcH°liquid | -648.00 ± 2.00 | kJ/mol | NIST |
| ΔfH°gas | -601.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°liquid | -659.00 ± 3.00 | kJ/mol | NIST |
| ΔfusH° | 29.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.70 ± 0.80 | kJ/mol | NIST |
| logPoct/wat | 0.033 | Crippen Calculated Property | |
| McVol | 96.610 | ml/mol | McGowan Calculated Property |
| Tboil | 361.30 | K | Relay (1.0) Calculated Property |
| Tfus | 297.87 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | 57.70 | kJ/mol | 333.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [151.10; 285.35] | 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 | -1.31300e+01 | |||
| Coefficient B | 7.78880e-01 | |||
| Coefficient C | -7.13000e-04 | |||
| Coefficient D | 2.32600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 151.10 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 183.48 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 209.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 230.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 247.08 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 259.54 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 268.87 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 275.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 281.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 285.35 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,1,2-Trifluorotrinitroethane.
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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