- 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.
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 | 810.53 | K | Relay (1.0) Calculated Property |
| Tfus | 337.74 | 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 |
|---|---|---|---|---|
| ΔvapH | 98.20 | kJ/mol | 386.11 | Thermodynamic properties of epsilon-caprolactam and epsilon-caprothiolactam |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [118.90; 332.06] | 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 | -4.49300e+01 | |||
| Coefficient B | 7.09390e-01 | |||
| Coefficient C | -4.25800e-04 | |||
| Coefficient D | 9.34000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 118.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 156.88 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 190.60 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 220.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 246.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 269.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 288.74 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 305.57 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 319.91 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 332.06 | J/mol×K | 1000.00 | Calculated Property |
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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