- InChI
- InChI=1S/C8H6ClNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
- InChI Key
- VDBDGAPNWNWUSA-UHFFFAOYSA-N
- Formula
- C8H6ClNS
- SMILES
- Cc1ccc(Cl)cc1N=C=S
- Molecular Weight1
- 183.66
- CAS
- 19241-36-2
- Other Names
-
- 5-Chloro-2-methylphenyl isothiocyanate
- 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 | 0.3896 | Relay (1.0) Calculated Property | |
| ΔfG° | 227.20 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 190.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 62.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.47 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.383 | Crippen Calculated Property | |
| McVol | 129.790 | ml/mol | McGowan Calculated Property |
| Pc | 3460.21 | kPa | Joback Calculated Property |
| Tboil | 494.28 | K | Relay (1.0) Calculated Property |
| Tc | 773.00 | K | Relay (1.0) Calculated Property |
| Tfus | 296.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.439 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isothiocyanic acid, 5-chloro-o-tolyl 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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