- InChI
- InChI=1S/C9H10N4O2S/c1-2-15-6(14)3-13-5-12-7-8(13)10-4-11-9(7)16/h4-5H,2-3H2,1H3,(H,10,11,16)
- InChI Key
- YQVQDSNMIOZFMF-UHFFFAOYSA-N
- Formula
- C9H10N4O2S
- SMILES
- CCOC(=O)Cn1cnc2c(=S)[nH]cnc21
- Molecular Weight1
- 238.27
- CAS
- 99179-04-1
- 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 | 0.6475 | Relay (... Calculated Property | |
| ΔfG° | 82.37 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -122.25 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 133.27 | kJ/mol | Relay (... Calculated Property |
| IE | 7.98 | eV | Relay (... Calculated Property |
| log10WS | -3.15 | Relay (... Calculated Property | |
| logPoct/wat | 0.570 | Crippen Calculated Property | |
| McVol | 162.460 | ml/mol | McGowan Calculated Property |
| Pc | 3305.93 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 654.21 | K | Relay (... Calculated Property |
| Tc | 943.89 | K | Relay (... Calculated Property |
| Tfus | 487.62 | K | Relay (... Calculated Property |
| Vc | 0.590 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
![9H-purine-6(1h)-thione, 9-benzyl-1-[2-(p-tolylthio)ethyl]-.](data:image/png;base64,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)
Find more compounds similar to 9H-purine-9-acetic acid, 6(1h)-thio-, ethyl ester.
Sources
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- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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