- InChI
- InChI=1S/C6H11NS/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
- InChI Key
- APLHDUWNMGJBFD-UHFFFAOYSA-N
- Formula
- C6H11NS
- SMILES
- S=C1CCCCCN1
- Molecular Weight1
- 129.23
- Other Names
-
- .epsilon.-caprothiolactam
- 1-aza-2-cycloheptanethione
- hexahydro-2H-azepine-2-thione
- 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 a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 | -38.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.58 | kJ/mol | Joback Calculated Property |
| IE | 8.03 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.477 | Crippen Calculated Property | |
| McVol | 106.570 | ml/mol | McGowan Calculated Property |
| Tboil | 546.12 | K | Relay (1.0) Calculated Property |
| Tc | 799.41 | K | Relay (1.0) Calculated Property |
| Tfus | 347.88 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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 | [210.11; 283.42] | J/mol×K | [486.36; 734.55] | 
|
| Cp,gas | 210.11 | J/mol×K | 486.36 | Joback Calculated Property |
| Cp,gas | 224.58 | J/mol×K | 527.72 | Joback Calculated Property |
| Cp,gas | 238.09 | J/mol×K | 569.09 | Joback Calculated Property |
| Cp,gas | 250.69 | J/mol×K | 610.45 | Joback Calculated Property |
| Cp,gas | 262.42 | J/mol×K | 651.82 | Joback Calculated Property |
| Cp,gas | 273.32 | J/mol×K | 693.18 | Joback Calculated Property |
| Cp,gas | 283.42 | J/mol×K | 734.55 | Joback Calculated Property |
| ΔvapH | 98.20 | kJ/mol | 386.11 | Thermodynamic properties of epsilon-caprolactam and epsilon-caprothiolactam |
Similar Compounds
Find more compounds similar to azepane-2-thione.
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
- Thermodynamic properties of epsilon-caprolactam and epsilon-caprothiolactam
- Joback Method
- McGowan Method
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