- InChI
- InChI=1S/C12H22OS/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
- InChI Key
- SYVWURCNFWCYOL-UHFFFAOYSA-N
- Formula
- C12H22OS
- SMILES
- CCCCCCCC1CCCC(=O)S1
- Molecular Weight1
- 214.37
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 |
|---|---|---|---|
| ω | 0.5348 | Relay (1.0) Calculated Property | |
| ΔfG° | -8.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -375.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.159 | Crippen Calculated Property | |
| McVol | 187.000 | ml/mol | McGowan Calculated Property |
| Pc | 2191.78 | kPa | Joback Calculated Property |
| Inp | [1789.00; 1789.00] |
|
|
| Inp | 1789.00 | NIST | |
| Inp | 1789.00 | NIST | |
| I | [2473.00; 2473.00] |
|
|
| I | 2473.00 | NIST | |
| I | 2473.00 | NIST | |
| Tboil | 581.52 | K | Relay (1.0) Calculated Property |
| Tc | 775.84 | K | Relay (1.0) Calculated Property |
| Tfus | 270.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.671 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [490.65; 593.63] | J/mol×K | [609.36; 826.81] |
|
| Cp,gas | 490.65 | J/mol×K | 609.36 | Joback Calculated Property |
| Cp,gas | 510.49 | J/mol×K | 645.60 | Joback Calculated Property |
| Cp,gas | 529.24 | J/mol×K | 681.84 | Joback Calculated Property |
| Cp,gas | 546.93 | J/mol×K | 718.09 | Joback Calculated Property |
| Cp,gas | 563.54 | J/mol×K | 754.33 | Joback Calculated Property |
| Cp,gas | 579.11 | J/mol×K | 790.57 | Joback Calculated Property |
| Cp,gas | 593.63 | J/mol×K | 826.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 6-heptyltetrahydro-2H-thiopyran-2-one.
Sources
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