- InChI
- InChI=1S/C11H26NOPS2/c1-6-12(7-2)8-9-15-14(5,13)16-10-11(3)4/h11H,6-10H2,1-5H3
- InChI Key
- MSIKPVJRPFOLIK-UHFFFAOYSA-N
- Formula
- C11H26NOPS2
- SMILES
- CCN(CC)CCSP(C)(=O)SCC(C)C
- Molecular Weight1
- 283.43
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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).
- Inp : Non-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 | 0.5037 | Relay (1.0) Calculated Property | |
| ΔfG° | -19.97 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -369.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 75.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.274 | Crippen Calculated Property | |
| McVol | 234.860 | ml/mol | McGowan Calculated Property |
| Pc | 1779.17 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1782.00; 1782.00] |
|
|
| Inp | 1782.00 | NIST | |
| Inp | 1782.00 | NIST | |
| Inp | 1782.00 | NIST | |
| Tboil | 592.95 | K | Relay (1.0) Calculated Property |
| Tc | 748.43 | K | Relay (1.0) Calculated Property |
| Tfus | 244.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.824 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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
- McGowan Method
- NIST Webbook
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