- InChI
- InChI=1S/C7H16S2/c1-5-8-7(3,4)9-6-2/h5-6H2,1-4H3
- InChI Key
- ULWRXNVEYZFGIE-UHFFFAOYSA-N
- Formula
- C7H16S2
- SMILES
- CCSC(C)(C)SCC
- Molecular Weight1
- 164.33
- CAS
- 14252-45-0
- Other Names
-
- 2,2-Bis(ethylsulfanyl)propane
- 4,4-Dimethyl-3,5-dithiaheptane
- Acetone, diethyl mercaptole
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-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 | -118.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.62 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.229 | Crippen Calculated Property | |
| McVol | 142.190 | ml/mol | McGowan Calculated Property |
| Inp | [1110.00; 1110.00] |
|
|
| Inp | 1110.00 | NIST | |
| Inp | 1110.00 | NIST | |
| Tboil | 462.54 | K | Relay (1.0) Calculated Property |
| Tfus | 227.46 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [193.52; 435.11] | 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 | 1.12520e+01 | |||
| Coefficient B | 7.83460e-01 | |||
| Coefficient C | -4.48400e-04 | |||
| Coefficient D | 8.88000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 193.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 236.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 274.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 308.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 337.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 363.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 386.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 405.26 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 421.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 435.11 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Propane, 2,2-bis(ethylthio)-.
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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