|
|
Summary
longprop
| IUPAC name | but-2-ynamide | | | | Synonyms | InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H3,(H2,5,6 | | CAS number | NA | | ChemSpider ID | NA | | PubChem ID | 4678317 | | Molecular weight | 83.09 Da | | Formula | C4H5NO | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | NA | | StdInChi | InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H3,(H2,5,6) |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
|---|
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 |
|---|
References
|
