- InChI
- InChI=1S/C12H15NS/c14-11-13-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2
- InChI Key
- XTHYKVRNGUYFOS-UHFFFAOYSA-N
- Formula
- C12H15NS
- SMILES
- S=C=NCCCCCc1ccccc1
- Molecular Weight1
- 205.32
- CAS
- 133920-05-5
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.5116 | Relay (1.0) Calculated Property | |
| ΔfG° | 310.31 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 165.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 78.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.502 | Crippen Calculated Property | |
| McVol | 173.910 | ml/mol | McGowan Calculated Property |
| Pc | 2458.04 | kPa | Joback Calculated Property |
| Inp | [1809.70; 1809.70] |
|
|
| Inp | 1809.70 | NIST | |
| Inp | 1809.70 | NIST | |
| Tboil | 570.54 | K | Relay (1.0) Calculated Property |
| Tc | 795.47 | K | Relay (1.0) Calculated Property |
| Tfus | 271.29 | K | Relay (1.0) Calculated Property |
| Vc | 0.617 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to (5-Isothiocyanatopentyl)benzene.
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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