- InChI
- InChI=1S/C8H6ClNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
- InChI Key
- GGNLZOLEJMSOKU-UHFFFAOYSA-N
- Formula
- C8H6ClNS
- SMILES
- S=C=NCc1cccc(Cl)c1
- Molecular Weight1
- 183.66
- CAS
- 3694-58-4
- Other Names
-
- Benzene, 1-chloro-3-(isothiocyanatomethyl)-
- m-Chlorobenzyl isothiocyanate
- 3-Chlorobenzyl isothiocyanate
- Isothiocyanic acid, 3-chlorobenzyl ester
- 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 | 0.3635 | Relay (... Calculated Property | |
| ΔfG° | 242.50 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 215.74 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 66.14 | kJ/mol | Relay (... Calculated Property |
| IE | 8.68 | eV | Relay (... Calculated Property |
| log10WS | -3.77 | Relay (... Calculated Property | |
| logPoct/wat | 2.943 | Crippen Calculated Property | |
| McVol | 129.790 | ml/mol | McGowan Calculated Property |
| Pc | 3522.09 | kPa | Joback Calculated Property |
| Tboil | 519.01 | K | Relay (... Calculated Property |
| Tc | 772.71 | K | Relay (... Calculated Property |
| Tfus | 274.65 | K | Relay (... Calculated Property |
| Vc | 0.443 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isothiocyanic acid, m-chlorobenzyl ester.
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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