- InChI
- InChI=1S/C12H12N4O4S/c1-8(17)14-9-5-3-4-6-10(9)21(20)12-11(16(18)19)13-7-15(12)2/h3-7H,1-2H3,(H,14,17)
- InChI Key
- UACSPGWZIHFVIT-UHFFFAOYSA-N
- Formula
- C12H12N4O4S
- SMILES
-
CC(=O)Nc1ccccc1S(=O)c1c([N+](=
O)[O-])ncn1C - Molecular Weight1
- 308.31
- 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 | 0.7736 | Relay (1.0) Calculated Property | |
| ΔfG° | 255.13 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -56.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 112.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.453 | Crippen Calculated Property | |
| McVol | 207.870 | ml/mol | McGowan Calculated Property |
| Pc | 3129.35 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 668.78 | K | Relay (1.0) Calculated Property |
| Tc | 1031.95 | K | Relay (1.0) Calculated Property |
| Tfus | 437.36 | K | Relay (1.0) Calculated Property |
| Vc | 0.728 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1-Methyl-4-nitro-5-(o-acetamidophenylsulfinyl)imidazole.
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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