- InChI
- InChI=1S/C11H11N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,13,15)
- InChI Key
- ZLSZMYUZPQLFCY-UHFFFAOYSA-N
- Formula
- C11H11N3S
- SMILES
- C=CCn1c(-c2ccccc2)n[nH]c1=S
- Molecular Weight1
- 217.29
- CAS
- 23714-53-6
- 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 | 0.4938 | Relay (1.0) Calculated Property | |
| ΔfG° | 420.12 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 352.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 118.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.312 | Crippen Calculated Property | |
| McVol | 164.620 | ml/mol | McGowan Calculated Property |
| Pc | 3884.73 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 646.28 | K | Relay (1.0) Calculated Property |
| Tc | 905.57 | K | Relay (1.0) Calculated Property |
| Tfus | 385.35 | K | Relay (1.0) Calculated Property |
| Vc | 0.573 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1,2,4-Triazol-5(4H)-thione, 4-allyl-3-phenyl-.
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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