- InChI
- InChI=1S/C12H4N8O10/c21-16(22)5-1-7-11(8(2-5)18(25)26)15(14-13-7)12-9(19(27)28)3-6(17(23)24)4-10(12)20(29)30/h1-4H
- InChI Key
- SAWVDTHMLXLYJS-UHFFFAOYSA-N
- Formula
- C12H4N8O10
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
c(-n2nnc3cc([N+](=O)[O-])cc([N +](=O)[O-])c32)c([N+](=O)[O-]) c1 - Molecular Weight1
- 420.21
- CAS
- 50892-90-5
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 1.2066 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5594.00 ± 3.00 | kJ/mol | NIST |
| ΔfG° | 589.35 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 440.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | 300.00 ± 5.90 | kJ/mol | NIST |
| ΔvapH° | 134.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.962 | Crippen Calculated Property | |
| McVol | 234.300 | ml/mol | McGowan Calculated Property |
| Pc | 2831.31 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 675.00 | K | Relay (1.0) Calculated Property |
| Tc | 1214.10 | K | Relay (1.0) Calculated Property |
| Tfus | 507.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.823 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 5,7-Dinitro-1-picrylbenzotrizole.
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
- McGowan Method
- NIST Webbook
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