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Summary
longprop
| IUPAC name | 5-ethenyl-1H-imidazole | | | | Synonyms | 25189-76-8;3718-04-5;80409-27-4, InChI=1S/C5H6N2/c1-2-5-3-6-4-7-5/h2-4H,1H2,(H,6,7 | | CAS number | 25189-76-8;3718-04-5;80409-27-4 | | ChemSpider ID | NA | | PubChem ID | 271079 | | Molecular weight | 94.11 Da | | Formula | C5H6N2 | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 1 | | StdInChi | InChI=1S/C5H6N2/c1-2-5-3-6-4-7-5/h2-4H,1H2,(H,6,7) |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
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Flexible models Hydrogen constrained All bonds constrained.
Gas properties
| Property | Unit | T (K) | Experiment | G2 | G3 | G4 | CBS-QB3 | W1BD | W1U | B3LYP/aug-cc-pVTZ | BS | CGenFF | GAFF-BCC-2018 | GAFF-ESP-2018 | AXpp | AXpg | AXps |
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References
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