- InChI
- InChI=1S/C9H9NS/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
- InChI Key
- DSMXCADWIFIJEX-UHFFFAOYSA-N
- Formula
- C9H9NS
- SMILES
- Cc1cc(C)cc(N=C=S)c1
- Molecular Weight1
- 163.24
- CAS
- 40046-30-8
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4287 | Relay (1.0) Calculated Property | |
| ΔfG° | 242.07 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 207.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.038 | Crippen Calculated Property | |
| McVol | 131.640 | ml/mol | McGowan Calculated Property |
| Pc | 3231.98 | kPa | Joback Calculated Property |
| Tboil | 485.25 | K | Relay (1.0) Calculated Property |
| Tc | 762.14 | K | Relay (1.0) Calculated Property |
| Tfus | 283.77 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Enthalpy of vaporization at standard conditions for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Similar Compounds
Find more compounds similar to 3,5-Dimethylphenyl 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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