- InChI
- InChI=1S/C18H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-22(19,20)21-18/h18H,2-17H2,1H3
- InChI Key
- YWXGDDUJIRWXGV-UHFFFAOYSA-N
- Formula
- C18H36O3S
- SMILES
- CCCCCCCCCCCCCCC1CCCS(=O)(=O)O1
- Molecular Weight1
- 332.54
- CAS
- 29638-66-2
- 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).
- 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 | 0.8964 | Relay (1.0) Calculated Property | |
| ΔfG° | -422.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -855.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 53.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 133.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.24 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.586 | Crippen Calculated Property | |
| McVol | 287.580 | ml/mol | McGowan Calculated Property |
| Pc | 1459.02 | kPa | Joback Calculated Property |
| Tboil | 677.64 | K | Relay (1.0) Calculated Property |
| Tc | 870.82 | K | Relay (1.0) Calculated Property |
| Tfus | 314.42 | K | Relay (1.0) Calculated Property |
| Vc | 1.091 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [416.62; 1021.53] | 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 | -2.62970e+01 | |||
| Coefficient B | 1.88653e+00 | |||
| Coefficient C | -1.01580e-03 | |||
| Coefficient D | 1.77100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 416.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 521.82 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 616.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 700.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 774.84 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 840.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 896.96 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 945.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 987.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1021.53 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Octadecane-1-sulfonic acid, 4-hydroxy-, delta-sultone.
Sources
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