- InChI
- InChI=1S/C7H3ClFNS/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
- InChI Key
- BUVRIIKIGKFOKD-UHFFFAOYSA-N
- Formula
- C7H3ClFNS
- SMILES
- Fc1ccc(N=C=S)cc1Cl
- Molecular Weight1
- 187.62
- CAS
- 137724-66-4
- 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 | 0.3773 | Relay (... Calculated Property | |
| ΔfG° | 80.89 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 59.82 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 60.43 | kJ/mol | Relay (... Calculated Property |
| IE | 8.77 | eV | Relay (... Calculated Property |
| log10WS | -4.05 | Relay (... Calculated Property | |
| logPoct/wat | 3.213 | Crippen Calculated Property | |
| McVol | 117.470 | ml/mol | McGowan Calculated Property |
| Pc | 3677.55 | kPa | Joback Calculated Property |
| Tboil | 469.87 | K | Relay (... Calculated Property |
| Tc | 762.40 | K | Relay (... Calculated Property |
| Tfus | 289.78 | K | Relay (... Calculated Property |
| Vc | 0.404 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chloro-4-fluorophenyl 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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