- InChI
- InChI=1S/C11H18N2S/c1-5-8(2)6-10-7-12-11(14-4)9(3)13-10/h7-8H,5-6H2,1-4H3
- InChI Key
- KLZJQIOZLJBZOG-UHFFFAOYSA-N
- Formula
- C11H18N2S
- SMILES
- CCC(C)Cc1cnc(SC)c(C)n1
- Molecular Weight1
- 210.34
- Other Names
-
- 3-methyl-5-(2-methylbutyl)-2-(methylthio)pyrazine
- 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 | 0.5044 | Relay (... Calculated Property | |
| ΔfG° | 207.28 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 8.21 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 72.68 | kJ/mol | Relay (... Calculated Property |
| IE | 8.11 | eV | Relay (... Calculated Property |
| log10WS | -2.70 | Relay (... Calculated Property | |
| logPoct/wat | 3.096 | Crippen Calculated Property | |
| McVol | 178.400 | ml/mol | McGowan Calculated Property |
| Pc | 2505.34 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1552.00; 1552.00] |
|
|
| Inp | 1552.00 | NIST | |
| Inp | 1552.00 | NIST | |
| I | 1941.00 | NIST | |
| Tboil | 542.65 | K | Relay (... Calculated Property |
| Tc | 764.21 | K | Relay (... Calculated Property |
| Tfus | 262.08 | K | Relay (... Calculated Property |
| Vc | 0.632 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Pyrazine, 3-methyl-5-(2-methylbutyl)-2-(methylthio).
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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