- InChI
- InChI=1S/C9H12N2O2S/c1-3-13-8(12)6-14-9-7(2)10-4-5-11-9/h4-5H,3,6H2,1-2H3
- InChI Key
- WXCGBBGPGKSPNQ-UHFFFAOYSA-N
- Formula
- C9H12N2O2S
- SMILES
- CCOC(=O)CSc1nccnc1C
- Molecular Weight1
- 212.27
- 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 | 0.5359 | Relay (1.0) Calculated Property | |
| ΔfG° | -43.19 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -236.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 79.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.440 | Crippen Calculated Property | |
| McVol | 157.660 | ml/mol | McGowan Calculated Property |
| Pc | 2780.23 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 561.20 | K | Relay (1.0) Calculated Property |
| Tc | 784.47 | K | Relay (1.0) Calculated Property |
| Tfus | 306.38 | K | Relay (1.0) Calculated Property |
| Vc | 0.568 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![Iso-octyl[2-(3-methylpyrazyl)] mercapto acetate.](data:image/png;base64,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)
Find more compounds similar to Ethyl-2-(3-methylpyrazinyl mercapto) acetate.
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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