- InChI
- InChI=1S/C22H36O2S/c1-3-5-7-8-9-10-12-16-20(15-6-4-2)24-22(23)19-25-21-17-13-11-14-18-21/h11,13-14,17-18,20H,3-10,12,15-16,19H2,1-2H3
- InChI Key
- BJFWQIFXNVNCED-UHFFFAOYSA-N
- Formula
- C22H36O2S
- SMILES
-
CCCCCCCCCC(CCCC)OC(=O)CSc1cccc
c1 - Molecular Weight1
- 364.58
- 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).
- 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).
- 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 | 0.9047 | Relay (1.0) Calculated Property | |
| ΔfG° | 43.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -556.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.021 | Crippen Calculated Property | |
| McVol | 320.870 | ml/mol | McGowan Calculated Property |
| Pc | 1166.43 | kPa | Joback Calculated Property |
| Tboil | 657.69 | K | Relay (1.0) Calculated Property |
| Tc | 857.84 | K | Relay (1.0) Calculated Property |
| Tfus | 287.65 | K | Relay (1.0) Calculated Property |
| Vc | 1.168 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1011.83; 1099.76] | J/mol×K | [874.07; 1080.61] | 
|
| Cp,gas | 1011.83 | J/mol×K | 874.07 | Joback Calculated Property |
| Cp,gas | 1029.51 | J/mol×K | 908.49 | Joback Calculated Property |
| Cp,gas | 1045.92 | J/mol×K | 942.92 | Joback Calculated Property |
| Cp,gas | 1061.10 | J/mol×K | 977.34 | Joback Calculated Property |
| Cp,gas | 1075.11 | J/mol×K | 1011.76 | Joback Calculated Property |
| Cp,gas | 1087.98 | J/mol×K | 1046.19 | Joback Calculated Property |
| Cp,gas | 1099.76 | J/mol×K | 1080.61 | Joback Calculated Property |
Similar Compounds
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Sources
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