- InChI
- InChI=1S/C8H7N3O6/c12-9(13)8(10(14)15,11(16)17)6-7-4-2-1-3-5-7/h1-5H,6H2
- InChI Key
- AJYDBHCFRVMOBB-UHFFFAOYSA-N
- Formula
- C8H7N3O6
- SMILES
-
O=[N+]([O-])C(Cc1ccccc1)([N+](
=O)[O-])[N+](=O)[O-] - Molecular Weight1
- 241.16
- CAS
- 38677-56-4
- ΔcH°solid : Standard solid 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°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- 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°solid | -4130.00 ± 4.00 | kJ/mol | NIST |
| ΔfH°gas | 65.70 ± 4.20 | kJ/mol | NIST |
| ΔfH°solid | -18.00 ± 4.00 | kJ/mol | NIST |
| ΔfusH° | 37.19 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 84.10 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 54.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.713 | Crippen Calculated Property | |
| McVol | 152.080 | ml/mol | McGowan Calculated Property |
| Tboil | 485.07 | K | Relay (1.0) Calculated Property |
| Tfus | 303.13 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 |
|---|---|---|---|---|
| ΔsubH | 84.10 ± 0.40 | kJ/mol | 300.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [197.99; 453.69] | 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 | -4.62890e+01 | |||
| Coefficient B | 1.10878e+00 | |||
| Coefficient C | -8.49600e-04 | |||
| Coefficient D | 2.40800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 197.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 250.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 294.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 332.43 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 363.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 389.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 410.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 428.03 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 442.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 453.69 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,2,2-Trinitro-1-phenylethane.
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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