- InChI
- InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
- InChI Key
- GWLIKBAQYRDIID-UHFFFAOYSA-N
- Formula
- C8H3BrF3NS
- SMILES
- FC(F)(F)c1cc(Br)ccc1N=C=S
- Molecular Weight1
- 282.08
- CAS
- 206559-46-8
- 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).
- 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 | 0.4214 | Relay (... Calculated Property | |
| ΔfG° | -378.47 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -374.98 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 59.97 | kJ/mol | Relay (... Calculated Property |
| IE | 8.79 | eV | Relay (... Calculated Property |
| log10WS | -4.81 | Relay (... Calculated Property | |
| logPoct/wat | 4.202 | Crippen Calculated Property | |
| McVol | 140.360 | ml/mol | McGowan Calculated Property |
| Pc | 3419.86 | kPa | Joback Calculated Property |
| Tboil | 485.62 | K | Relay (... Calculated Property |
| Tc | 735.75 | K | Relay (... Calculated Property |
| Tfus | 294.08 | K | Relay (... Calculated Property |
| Vc | 0.460 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromo-2-trifluoromethylphenyl isothiocyanate.
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
- Joback Method
- McGowan Method
- NIST Webbook
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