- 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).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Psub : Sublimation pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 198.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 54.24 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.10 | kJ/mol | Joback Calculated Property |
| log10WS | -2.27 | Crippen Calculated Property | |
| logPoct/wat | 1.477 | Crippen Calculated Property | |
| McVol | 106.570 | ml/mol | McGowan Calculated Property |
| Pc | 4809.16 | kPa | Joback Calculated Property |
| Tboil | 486.36 | K | Joback Calculated Property |
| Tc | 734.55 | K | Joback Calculated Property |
| Tfus | 334.18 | K | Joback Calculated Property |
| Vc | 0.372 | m3/kmol | Joback Calculated Property |
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 | Thermod... |
| Psub | [9.11e-05; 1.06e-03] | kPa | [318.18; 340.08] |
|
| Psub | 9.11e-05 | kPa | 318.18 | Thermod... |
| Psub | 9.46e-05 | kPa | 318.18 | Thermod... |
| Psub | 9.18e-05 | kPa | 318.18 | Thermod... |
| Psub | 1.21e-04 | kPa | 320.16 | Thermod... |
| Psub | 1.20e-04 | kPa | 320.16 | Thermod... |
| Psub | 1.17e-04 | kPa | 320.16 | Thermod... |
| Psub | 1.48e-04 | kPa | 322.08 | Thermod... |
| Psub | 1.47e-04 | kPa | 322.08 | Thermod... |
| Psub | 1.49e-04 | kPa | 322.08 | Thermod... |
| Psub | 1.81e-04 | kPa | 324.20 | Thermod... |
| Psub | 1.90e-04 | kPa | 324.20 | Thermod... |
| Psub | 1.82e-04 | kPa | 324.20 | Thermod... |
| Psub | 2.41e-04 | kPa | 326.15 | Thermod... |
| Psub | 2.30e-04 | kPa | 326.15 | Thermod... |
| Psub | 2.35e-04 | kPa | 326.15 | Thermod... |
| Psub | 2.87e-04 | kPa | 328.08 | Thermod... |
| Psub | 2.89e-04 | kPa | 328.08 | Thermod... |
| Psub | 2.88e-04 | kPa | 328.08 | Thermod... |
| Psub | 3.53e-04 | kPa | 330.18 | Thermod... |
| Psub | 3.70e-04 | kPa | 330.18 | Thermod... |
| Psub | 3.57e-04 | kPa | 330.18 | Thermod... |
| Psub | 4.68e-04 | kPa | 332.12 | Thermod... |
| Psub | 4.54e-04 | kPa | 332.12 | Thermod... |
| Psub | 4.42e-04 | kPa | 332.12 | Thermod... |
| Psub | 5.56e-04 | kPa | 334.07 | Thermod... |
| Psub | 5.57e-04 | kPa | 334.07 | Thermod... |
| Psub | 5.50e-04 | kPa | 334.07 | Thermod... |
| Psub | 6.76e-04 | kPa | 336.18 | Thermod... |
| Psub | 7.08e-04 | kPa | 336.18 | Thermod... |
| Psub | 6.86e-04 | kPa | 336.18 | Thermod... |
| Psub | 8.97e-04 | kPa | 338.15 | Thermod... |
| Psub | 8.66e-04 | kPa | 338.15 | Thermod... |
| Psub | 8.43e-04 | kPa | 338.15 | Thermod... |
| Psub | 1.05e-03 | kPa | 340.08 | Thermod... |
| Psub | 1.06e-03 | kPa | 340.08 | Thermod... |
| Psub | 1.06e-03 | kPa | 340.08 | Thermod... |
Similar Compounds
Find more compounds similar to azepane-2-thione.
Sources
- Crippen Method
- Crippen Method
- Thermodynamic properties of epsilon-caprolactam and epsilon-caprothiolactam
- Joback Method
- McGowan Method
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