- InChI
- InChI=1S/C13H14N2S/c1-2-6-12-13(15-10-9-14-12)16-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3
- InChI Key
- PSJZBQGNCLINMQ-UHFFFAOYSA-N
- Formula
- C13H14N2S
- SMILES
- CCCc1nccnc1Sc1ccccc1
- Molecular Weight1
- 230.33
- Other Names
-
- Pyrazine, 2-(phenylthio)-3-propyl
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | 0.4672 | Relay (1.0) Calculated Property | |
| ΔfG° | 316.56 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 247.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 81.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.580 | Crippen Calculated Property | |
| McVol | 182.820 | ml/mol | McGowan Calculated Property |
| Pc | 2914.87 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1817.00; 1817.00] |
|
|
| Inp | 1817.00 | NIST | |
| Inp | 1817.00 | NIST | |
| I | [2532.00; 2532.00] |
|
|
| I | 2532.00 | NIST | |
| I | 2532.00 | NIST | |
| Tboil | 607.69 | K | Relay (1.0) Calculated Property |
| Tc | 843.67 | K | Relay (1.0) Calculated Property |
| Tfus | 303.68 | K | Relay (1.0) Calculated Property |
| Vc | 0.656 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Pyrazine, 3-phenylthio-2-propyl.
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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