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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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Acetylene, propyl-; Propylacetylene; pent-1-yne; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3 | IBXNCJKFFQIKKY-UHFFFAOYSA-N | C#CCCC | pent-1-yne |
State | Conformation |
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1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
144.30 | 2.10 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
2.10 | kJ mol-1 | webbook | ||
Heat Capacity (298.15K) ![]() |
102.56 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |