- InChI
- InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
- InChI Key
- OAXIUBJXQISJEV-UHFFFAOYSA-N
- Formula
- C9H9NS
- SMILES
- Cc1ccc(CN=C=S)cc1
- Molecular Weight1
- 163.24
- CAS
- 3694-46-0
- Other Names
-
- Benzene, 1-(isothiocyanatomethyl)-4-methyl-
- Isothiocyanic acid, p-methylbenzyl ester
- 4-Methylbenzyl 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 | 0.3919 | Relay (... Calculated Property | |
| ΔfG° | 266.25 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 226.73 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 63.32 | kJ/mol | Relay (... Calculated Property |
| IE | 8.26 | eV | Relay (... Calculated Property |
| log10WS | -3.61 | Relay (... Calculated Property | |
| logPoct/wat | 2.598 | Crippen Calculated Property | |
| McVol | 131.640 | ml/mol | McGowan Calculated Property |
| Pc | 3287.81 | kPa | Joback Calculated Property |
| Tboil | 516.12 | K | Relay (... Calculated Property |
| Tc | 750.24 | K | Relay (... Calculated Property |
| Tfus | 286.24 | K | Relay (... Calculated Property |
| Vc | 0.460 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to p-Methylbenzyl 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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