- InChI
- InChI=1S/C7H7N5OS/c8-4(13)1-12-3-11-5-6(12)9-2-10-7(5)14/h2-3H,1H2,(H2,8,13)(H,9,10,14)
- InChI Key
- LIPKOJGCDKVCOB-UHFFFAOYSA-N
- Formula
- C7H7N5OS
- SMILES
- NC(=O)Cn1cnc2c(=S)[nH]cnc21
- Molecular Weight1
- 209.23
- 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 | 0.7017 | Relay (1.0) Calculated Property | |
| ΔfG° | 246.59 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 75.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 135.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.69 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.508 | Crippen Calculated Property | |
| McVol | 138.390 | ml/mol | McGowan Calculated Property |
| Pc | 4948.34 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 646.32 | K | Relay (1.0) Calculated Property |
| Tc | 1008.57 | K | Relay (1.0) Calculated Property |
| Tfus | 569.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.498 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 9H-purine-9-acetamide, 1,6-dihydro-6-thioxo-.
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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