- InChI
- InChI=1S/C7H14S2/c1-2-3-4-7-8-5-6-9-7/h7H,2-6H2,1H3
- InChI Key
- ONMLWOHLHPFOPY-UHFFFAOYSA-N
- Formula
- C7H14S2
- SMILES
- CCCCC1SCCS1
- Molecular Weight1
- 162.32
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -81.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.38 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.983 | Crippen Calculated Property | |
| McVol | 131.330 | ml/mol | McGowan Calculated Property |
| Inp | [1282.00; 1344.00] |
|
|
| Inp | 1288.00 | NIST | |
| Inp | 1298.00 | NIST | |
| Inp | 1323.00 | NIST | |
| Inp | 1344.00 | NIST | |
| Inp | 1288.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Tboil | 495.22 | K | Relay (1.0) Calculated Property |
| Tc | 712.61 | K | Relay (1.0) Calculated Property |
| Tfus | 237.47 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [267.92; 347.89] | J/mol×K | [470.70; 696.66] |
|
| Cp,gas | 267.92 | J/mol×K | 470.70 | Joback Calculated Property |
| Cp,gas | 283.41 | J/mol×K | 508.36 | Joback Calculated Property |
| Cp,gas | 297.98 | J/mol×K | 546.02 | Joback Calculated Property |
| Cp,gas | 311.67 | J/mol×K | 583.68 | Joback Calculated Property |
| Cp,gas | 324.53 | J/mol×K | 621.34 | Joback Calculated Property |
| Cp,gas | 336.59 | J/mol×K | 659.00 | Joback Calculated Property |
| Cp,gas | 347.89 | J/mol×K | 696.66 | Joback Calculated Property |
Similar Compounds
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Find more compounds similar to 2-Butyl-1,3-dithiolane.
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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