- InChI
- InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)
- InChI Key
- HDAZBCXPLJHIIY-UHFFFAOYSA-N
- Formula
- C6H6N4S
- SMILES
- Cn1cnc2c(=S)[nH]cnc21
- Molecular Weight1
- 166.20
- CAS
- 1006-20-8
- Other Names
-
- 9H-Purine-6(1H)-thione, 9-methyl-
- 6-Mercapto-9-methylpurine
- 9-Methyl-6-thiopurine
- 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 | 0.4856 | Relay (... Calculated Property | |
| ΔfG° | 314.59 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 275.19 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 125.54 | kJ/mol | Relay (... Calculated Property |
| IE | 8.23 | eV | Relay (... Calculated Property |
| log10WS | -2.45 | Relay (... Calculated Property | |
| logPoct/wat | 0.544 | Crippen Calculated Property | |
| McVol | 112.750 | ml/mol | McGowan Calculated Property |
| Pc | 5496.72 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 621.75 | K | Relay (... Calculated Property |
| Tc | 924.97 | K | Relay (... Calculated Property |
| Tfus | 568.94 | K | Relay (... Calculated Property |
| Vc | 0.415 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
![9H-purine-6(1h)-thione, 1-[3-(p-tolylthio)propyl]-.](data:image/png;base64,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)
Find more compounds similar to 6H-Purine-6-thione, 1,9-dihydro-9-methyl-.
Sources
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- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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