- InChI
- InChI=1S/C13H22N2S/c1-3-4-5-6-7-8-9-12-13(16-2)15-11-10-14-12/h10-11H,3-9H2,1-2H3
- InChI Key
- WRMWXTXUDAAVIW-UHFFFAOYSA-N
- Formula
- C13H22N2S
- SMILES
- CCCCCCCCc1nccnc1SC
- Molecular Weight1
- 238.39
- Other Names
-
- Pyrazine, 3-methylthio-2-octyl
- 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 | 0.6431 | Relay (... Calculated Property | |
| ΔfG° | 249.23 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 0.65 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 85.16 | kJ/mol | Relay (... Calculated Property |
| IE | 8.49 | eV | Relay (... Calculated Property |
| log10WS | -4.21 | Relay (... Calculated Property | |
| logPoct/wat | 4.101 | Crippen Calculated Property | |
| McVol | 206.580 | ml/mol | McGowan Calculated Property |
| Pc | 2157.28 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1825.00; 1825.00] |
|
|
| Inp | 1825.00 | NIST | |
| Inp | 1825.00 | NIST | |
| I | [2287.00; 2287.00] |
|
|
| I | 2287.00 | NIST | |
| I | 2287.00 | NIST | |
| Tboil | 586.27 | K | Relay (... Calculated Property |
| Tc | 797.86 | K | Relay (... Calculated Property |
| Tfus | 273.16 | K | Relay (... Calculated Property |
| Vc | 0.766 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Pyrazine, 2-(methylthio)-3-octyl.
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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