- 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).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ΔcH°solid | -4130.00 ± 4.00 | kJ/mol | NIST |
| ΔfG° | 238.38 | kJ/mol | Joback Calculated Property |
| 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° | 84.16 | kJ/mol | Joback Calculated Property |
| log10WS | -3.63 | Crippen Calculated Property | |
| logPoct/wat | 0.713 | Crippen Calculated Property | |
| McVol | 152.080 | ml/mol | McGowan Calculated Property |
| Pc | 3906.25 | kPa | Joback Calculated Property |
| Tboil | 861.41 | K | Joback Calculated Property |
| Tc | 1158.38 | K | Joback Calculated Property |
| Tfus | 639.59 | K | Joback Calculated Property |
| Vc | 0.611 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [432.32; 472.36] | J/mol×K | [861.41; 1158.38] | 
|
| Cp,gas | 432.32 | J/mol×K | 861.41 | Joback Calculated Property |
| Cp,gas | 440.75 | J/mol×K | 910.90 | Joback Calculated Property |
| Cp,gas | 448.25 | J/mol×K | 960.40 | Joback Calculated Property |
| Cp,gas | 454.98 | J/mol×K | 1009.89 | Joback Calculated Property |
| Cp,gas | 461.13 | J/mol×K | 1059.39 | Joback Calculated Property |
| Cp,gas | 466.86 | J/mol×K | 1108.88 | Joback Calculated Property |
| Cp,gas | 472.36 | J/mol×K | 1158.38 | Joback Calculated Property |
| ΔsubH | 84.10 ± 0.40 | kJ/mol | 300.50 | NIST |
Similar Compounds
Find more compounds similar to 2,2,2-Trinitro-1-phenylethane.
Sources
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