- InChI
- InChI=1S/C9H13N3O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3,(H2,10,11,12)
- InChI Key
- ODFLPYCOQXPONS-UHFFFAOYSA-N
- Formula
- C9H13N3O2S
- SMILES
- CCOC(=O)c1cnc(SCC)nc1N
- Molecular Weight1
- 227.28
- CAS
- 778-97-2
- 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 | 0.6678 | Relay (1.0) Calculated Property | |
| ΔfG° | 25.06 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -276.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.348 | Crippen Calculated Property | |
| McVol | 167.640 | ml/mol | McGowan Calculated Property |
| Pc | 2323.32 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 599.42 | K | Relay (1.0) Calculated Property |
| Tc | 834.82 | K | Relay (1.0) Calculated Property |
| Tfus | 398.54 | K | Relay (1.0) Calculated Property |
| Vc | 0.602 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 5-Pyrimidinecarboxylic acid, 4-amino-2-(ethylthio)-, ethyl ester.
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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