- InChI
- InChI=1S/C7H8N4S2/c1-12-4-13-7-5-6(9-2-8-5)10-3-11-7/h2-3H,4H2,1H3,(H,8,9,10,11)
- InChI Key
- UDVRVMSQVYHWIF-UHFFFAOYSA-N
- Formula
- C7H8N4S2
- SMILES
- CSCSc1ncnc2nc[nH]c12
- Molecular Weight1
- 212.29
- CAS
- 98277-50-0
- 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 | 0.4745 | Relay (1.0) Calculated Property | |
| ΔfG° | 343.88 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 266.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 97.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.284 | Crippen Calculated Property | |
| McVol | 143.190 | ml/mol | McGowan Calculated Property |
| Pc | 4969.34 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 642.05 | K | Relay (1.0) Calculated Property |
| Tc | 955.97 | K | Relay (1.0) Calculated Property |
| Tfus | 452.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.502 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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)
Find more compounds similar to Purine, 6-(methylthiomethylthio)-.
Sources
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- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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