- InChI
- InChI=1S/C5H12S2/c1-5(2)4-7-6-3/h5H,4H2,1-3H3
- InChI Key
- JQMZTHKFYCOSKU-UHFFFAOYSA-N
- Formula
- C5H12S2
- SMILES
- CSSCC(C)C
- Molecular Weight1
- 136.28
- CAS
- 67421-83-4
- Other Names
-
- 2-Methyl-4,5-dithiahexane
- Disulfide, isobutyl methyl
- Disulfide, methyl 2-methylpropyl
- Isobutyl methyl disulfide
- Methyl 2-methylpropyl disulfide
- Methyl i-butyl disulfide
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -97.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.654 | Crippen Calculated Property | |
| McVol | 114.010 | ml/mol | McGowan Calculated Property |
| Inp | [995.00; 995.00] |
|
|
| Inp | 995.00 | NIST | |
| Inp | 995.00 | NIST | |
| Inp | 995.00 | NIST | |
| I | [1280.00; 1302.00] |
|
|
| I | 1280.00 | NIST | |
| I | 1280.00 | NIST | |
| I | 1280.00 | NIST | |
| I | 1302.00 | NIST | |
| I | 1280.00 | NIST | |
| Tboil | 434.65 | K | Relay (1.0) Calculated Property |
| Tfus | 182.88 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [213.94; 274.48] | J/mol×K | [450.92; 671.44] |
|
| Cp,gas | 213.94 | J/mol×K | 450.92 | Joback Calculated Property |
| Cp,gas | 225.27 | J/mol×K | 487.67 | Joback Calculated Property |
| Cp,gas | 236.10 | J/mol×K | 524.43 | Joback Calculated Property |
| Cp,gas | 246.44 | J/mol×K | 561.18 | Joback Calculated Property |
| Cp,gas | 256.29 | J/mol×K | 597.94 | Joback Calculated Property |
| Cp,gas | 265.64 | J/mol×K | 634.69 | Joback Calculated Property |
| Cp,gas | 274.48 | J/mol×K | 671.44 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl isobutyl disulphide.
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
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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