- InChI
- InChI=1S/C9H7NOS/c1-7-2-4-8(5-3-7)9(11)10-6-12/h2-5H,1H3
- InChI Key
- RZCAJUGXEPHWJY-UHFFFAOYSA-N
- Formula
- C9H7NOS
- SMILES
- Cc1ccc(C(=O)N=C=S)cc1
- Molecular Weight1
- 177.22
- CAS
- 16794-68-6
- 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).
- 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 |
|---|---|---|---|
| ΔfH°gas | 39.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 64.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.92 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.238 | Crippen Calculated Property | |
| McVol | 133.210 | ml/mol | McGowan Calculated Property |
| Tboil | 525.70 | K | Relay (1.0) Calculated Property |
| Tc | 776.01 | K | Relay (1.0) Calculated Property |
| Tfus | 328.84 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 4-Methylbenzoyl 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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