- InChI
- InChI=1S/C12H12N6O4S4/c1-5(19)15-9(25-11(23)17(15)7(3)21)13-14-10-16(6(2)20)18(8(4)22)12(24)26-10/h1-4H3/b13-9-,14-10+
- InChI Key
- WGYBHZHVQMMWAX-ZKLMZBBOSA-N
- Formula
- C12H12N6O4S4
- SMILES
-
CC(=O)n1c(=S)sc(=NN=c2sc(=S)n(
C(C)=O)n2C(C)=O)n1C(C)=O - Molecular Weight1
- 432.52
- CAS
- 108040-17-1
- 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 | 1.0000 | Relay (1.0) Calculated Property | |
| ΔfG° | 181.00 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -139.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 131.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.532 | Crippen Calculated Property | |
| McVol | 272.580 | ml/mol | McGowan Calculated Property |
| Pc | 2751.80 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 664.43 | K | Relay (1.0) Calculated Property |
| Tc | 1079.09 | K | Relay (1.0) Calculated Property |
| Tfus | 556.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.952 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Diacetyl-5-thione-1,3,4-thiadiazolidone-2-azine.
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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