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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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(E)-3-Pentenenitrile; (E)-pent-3-enenitrile; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+ | UVKXJAUUKPDDNW-NSCUHMNNSA-N | C/C=C/CC#N | (E)-pent-3-enenitrile |
State | Conformation |
---|---|
1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
125.56 | 1.26 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
1.26 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |