- InChI
- InChI=1S/C15H11F6NO3Si/c1-26(2,15-13(20)11(18)10(17)12(19)14(15)21)25-6-7-3-4-8(16)9(5-7)22(23)24/h3-5H,6H2,1-2H3
- InChI Key
- OOHZFAQIUAIQPR-UHFFFAOYSA-N
- Formula
- C15H11F6NO3Si
- SMILES
-
C[Si](C)(OCc1ccc(F)c([N+](=O)[
O-])c1)c1c(F)c(F)c(F)c(F)c1F - Molecular Weight1
- 395.33
- 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 | 0.7708 | Relay (1.0) Calculated Property | |
| ΔfG° | -726.38 | kJ/mol | Relay (1.0-beta) Calculated Property ⚠️ |
| ΔfH°gas | -1050.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 89.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.058 | Crippen Calculated Property | |
| Pc | 1644.20 | kPa | Relay (1.0-beta) Calculated Property ⚠️ |
| Inp | [2081.00; 2081.00] |
|
|
| Inp | 2081.00 | NIST | |
| Inp | 2081.00 | NIST | |
| Tboil | 579.66 | K | Relay (1.0) Calculated Property |
| Tc | 844.08 | K | Relay (1.0) Calculated Property |
| Tfus | 318.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.846 | 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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