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Summary
longprop
| IUPAC name | prop-2-ynyl carbamate | | | | Synonyms | 16754-39-5, InChI=1S/C4H5NO2/c1-2-3-7-4(5)6/h1H,3H2,(H2,5,6), prop-2-ynyl-carbamate, prop-2-ynyl-carbamat | | CAS number | 16754-39-5 | | ChemSpider ID | NA | | PubChem ID | 28031 | | Molecular weight | 99.09 Da | | Formula | C4H5NO2 | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 2 | | StdInChi | InChI=1S/C4H5NO2/c1-2-3-7-4(5)6/h1H,3H2,(H2,5,6) |
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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