- InChI
- InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H
- InChI Key
- QLUFBCVWKTWKBF-UHFFFAOYSA-N
- Formula
- C7H4N2O2S
- SMILES
- O=[N+]([O-])c1ccc2ncsc2c1
- Molecular Weight1
- 180.18
- CAS
- 2942-06-5
- Other Names
-
- Benzothiazole, 6-nitro-
- 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 | 0.5253 | Relay (1.0) Calculated Property | |
| ΔfG° | 272.72 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 171.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 82.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.204 | Crippen Calculated Property | |
| McVol | 114.320 | ml/mol | McGowan Calculated Property |
| Pc | 5023.53 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 580.17 | K | Relay (1.0) Calculated Property |
| Tc | 876.24 | K | Relay (1.0) Calculated Property |
| Tfus | 434.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.406 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 6-Nitrobenzothiazole.
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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