- InChI
- InChI=1S/C16H25BrClNO3SSi/c1-7-14(17)15(20)19(24(5,6)16(2,3)4)23(21,22)13-10-8-12(18)9-11-13/h8-11,14H,7H2,1-6H3
- InChI Key
- ZSDRHYBKZQNTKO-UHFFFAOYSA-N
- Formula
- C16H25BrClNO3SSi
- SMILES
-
CCC(Br)C(=O)N([Si](C)(C)C(C)(C
)C)S(=O)(=O)c1ccc(Cl)cc1 - Molecular Weight1
- 454.88
- 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.
- 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 | 0.7041 | Relay (1.0) Calculated Property | |
| ΔfG° | -105.01 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -654.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 90.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.036 | Crippen Calculated Property | |
| Pc | 1547.98 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2456.00 | NIST | |
| Tboil | 646.07 | K | Relay (1.0) Calculated Property |
| Tc | 919.93 | K | Relay (1.0) Calculated Property |
| Tfus | 418.43 | K | Relay (1.0) Calculated Property |
| Vc | 1.042 | 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
- NIST Webbook
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