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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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Butyric acid; n-butanoic acid; n-butyric acid; 1-butanoic acid; Ethylacetic acid; Propylformic acid; 1-Butyric acid; 1-Propanecarboxylic acid; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) | FERIUCNNQQJTOY-UHFFFAOYSA-N | CCCC(O)=O | Butanoic acid |
State | Conformation |
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1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
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Hfg(298.15K) ![]() |
-475.90 | 4.00 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
4.00 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
353.26 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
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Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
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amu3Å6 | 0 | gm3 cm6 |