- InChI
- InChI=1S/C9H6N4O4S/c10-9-11-7(8(18-9)13(16)17)5-1-3-6(4-2-5)12(14)15/h1-4H,(H2,10,11)
- InChI Key
- OSDMEBJSWKIWPH-UHFFFAOYSA-N
- Formula
- C9H6N4O4S
- SMILES
-
Nc1nc(-c2ccc([N+](=O)[O-])cc2)
c([N+](=O)[O-])s1 - Molecular Weight1
- 266.23
- CAS
- 102300-80-1
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : 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 | 0.7734 | Relay (1.0) Calculated Property | |
| ΔfG° | 398.35 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 213.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 114.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.209 | Crippen Calculated Property | |
| McVol | 165.600 | ml/mol | McGowan Calculated Property |
| Pc | 3647.11 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 621.19 | K | Relay (1.0) Calculated Property |
| Tc | 985.04 | K | Relay (1.0) Calculated Property |
| Tfus | 463.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.573 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Thiazole, 2-amino-5-nitro-4-(p-nitrophenyl).
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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