- InChI
- InChI=1S/C16H18N2S/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10H,11-12H2,1-2H3
- InChI Key
- PFAXACNYGZVKMX-UHFFFAOYSA-N
- Formula
- C16H18N2S
- SMILES
- CN(C)CCN1c2ccccc2Sc2ccccc21
- Molecular Weight1
- 270.39
- CAS
- 522-24-7
- 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 | 0.5691 | Relay (1.0) Calculated Property | |
| ΔfG° | 380.11 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 251.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 97.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.25 ± 0.07 | eV | NIST |
| log10WS | -4.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.851 | Crippen Calculated Property | |
| McVol | 214.230 | ml/mol | McGowan Calculated Property |
| Pc | 2302.30 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 676.86 | K | Relay (1.0) Calculated Property |
| Tc | 916.01 | K | Relay (1.0) Calculated Property |
| Tfus | 400.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.772 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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
- McGowan Method
- NIST Webbook
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