- InChI
- InChI=1S/C6H6N4OS2/c7-1-2-12-6-10-3(4(8)11)5(9)13-6/h2,9H2,(H2,8,11)
- InChI Key
- KYZWMFOIVRHOJS-UHFFFAOYSA-N
- Formula
- C6H6N4OS2
- SMILES
- N#CCSc1nc(C(N)=O)c(N)s1
- Molecular Weight1
- 214.27
- 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 | 0.7202 | Relay (1.0) Calculated Property | |
| ΔfG° | 239.96 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 131.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 96.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.440 | Crippen Calculated Property | |
| McVol | 141.530 | ml/mol | McGowan Calculated Property |
| Pc | 3334.95 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 615.97 | K | Relay (1.0) Calculated Property |
| Tc | 965.32 | K | Relay (1.0) Calculated Property |
| Tfus | 500.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.483 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-.](data:image/png;base64,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)
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