- InChI
- InChI=1S/C4H5N3O2S/c1-10-4-3(7(8)9)5-2-6-4/h2H,1H3,(H,5,6)
- InChI Key
- LIRFYGRDQORNCR-UHFFFAOYSA-N
- Formula
- C4H5N3O2S
- SMILES
- CSc1[nH]cnc1[N+](=O)[O-]
- Molecular Weight1
- 159.17
- CAS
- 113121-55-4
- 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 | 0.4896 | Relay (... Calculated Property | |
| ΔfG° | 258.66 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 115.00 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 70.55 | kJ/mol | Relay (... Calculated Property |
| IE | 8.66 | eV | Relay (... Calculated Property |
| log10WS | -2.94 | Relay (... Calculated Property | |
| logPoct/wat | 0.558 | Crippen Calculated Property | |
| McVol | 101.490 | ml/mol | McGowan Calculated Property |
| Pc | 5030.98 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 565.11 | K | Relay (... Calculated Property |
| Tc | 819.07 | K | Relay (... Calculated Property |
| Tfus | 401.04 | K | Relay (... Calculated Property |
| Vc | 0.351 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Imidazole, 5(4)-(methylthio)-4(5)-nitro-.
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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