- InChI
- InChI=1S/C7H9N3O2S/c1-2-13-7-9-3-4(6(11)12)5(8)10-7/h3H,2H2,1H3,(H,11,12)(H2,8,9,10)
- InChI Key
- TYAKXNHFMATCHA-UHFFFAOYSA-N
- Formula
- C7H9N3O2S
- SMILES
- CCSc1ncc(C(=O)O)c(N)n1
- Molecular Weight1
- 199.23
- CAS
- 89853-87-2
- 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 | 0.7827 | Relay (1.0) Calculated Property | |
| ΔfG° | -9.77 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -262.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.869 | Crippen Calculated Property | |
| McVol | 139.460 | ml/mol | McGowan Calculated Property |
| Pc | 3545.70 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 595.10 | K | Relay (1.0) Calculated Property |
| Tc | 902.32 | K | Relay (1.0) Calculated Property |
| Tfus | 524.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.479 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 5-Pyrimidinecarboxylic acid, 4-amino-2-(ethylthio)-.
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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