- InChI
- InChI=1S/C9H9N9O12/c1-10(16(25)26)4-7(13(19)20)5(11(2)17(27)28)9(15(23)24)6(8(4)14(21)22)12(3)18(29)30/h1-3H3
- InChI Key
- HHROXJLCXHZPFK-UHFFFAOYSA-N
- Formula
- C9H9N9O12
- SMILES
-
CN(c1c([N+](=O)[O-])c(N(C)[N+]
(=O)[O-])c([N+](=O)[O-])c(N(C) [N+](=O)[O-])c1[N+](=O)[O-])[N +](=O)[O-] - Molecular Weight1
- 435.22
- 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).
- ΔvapH° : Enthalpy of vaporization 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 |
|---|---|---|---|
| ΔcH°solid | -4945.90 ± 9.60 | kJ/mol | NIST |
| ΔfH°gas | 236.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | 118.10 ± 9.60 | kJ/mol | NIST |
| ΔfusH° | 88.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 113.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.09 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.295 | Crippen Calculated Property | |
| McVol | 248.370 | ml/mol | McGowan Calculated Property |
| Tboil | 591.19 | K | Relay (1.0) Calculated Property |
| Tfus | 552.78 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [361.45; 741.39] | 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 | 3.31700e+01 | |||
| Coefficient B | 1.45032e+00 | |||
| Coefficient C | -9.70000e-04 | |||
| Coefficient D | 2.27900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 361.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 434.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 498.94 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 554.16 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 601.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 641.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 674.32 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 701.61 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 723.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 741.39 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6,-Trinitro-1,3,5,-tris(methylnitramino)benzene.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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