- InChI
- InChI=1S/C7H16S2/c1-6(2)8-9-7(3,4)5/h6H,1-5H3
- InChI Key
- ZWAYVJUPUDGBIH-UHFFFAOYSA-N
- Formula
- C7H16S2
- SMILES
- CC(C)SSC(C)(C)C
- Molecular Weight1
- 164.33
- CAS
- 43022-60-2
- Other Names
-
- 2,5,5-Trimethyl-3,4-dithiahexane
- 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 | -167.00 | kJ/mol | NIST |
| ΔfusH° | 11.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.10; 8.10] | eV |
|
| IE | 8.10 ± 0.80 | eV | NIST |
| IE | 8.10 ± 0.80 | eV | NIST |
| logPoct/wat | 3.575 | Crippen Calculated Property | |
| McVol | 142.190 | ml/mol | McGowan Calculated Property |
| Inp | [1060.00; 1060.00] |
|
|
| Inp | 1060.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Inp | 1060.00 | NIST | |
| I | 1308.00 | NIST | |
| Tboil | 451.89 | K | Relay (1.0) Calculated Property |
| Tfus | 217.04 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [193.21; 435.65] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 9.57000e+00 | |||
| Coefficient B | 7.89380e-01 | |||
| Coefficient C | -4.51600e-04 | |||
| Coefficient D | 8.83000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 193.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 236.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 274.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 308.52 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 338.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 364.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 386.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 406.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 422.18 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 435.65 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Disulfide, (1-methylethyl) (1,1-dimethylethyl).
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
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