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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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Halon 2001; Hydrobromic ether; Bromure d'ethyle; Monobromoethane; Bromoethane; Ethane, bromo-; Bromic ether; 1-Bromoethane; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 | RDHPKYGYEGBMSE-UHFFFAOYSA-N | CCBr | Bromoethane |
State | Conformation |
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1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-63.60 | 2.10 | kJ mol-1 | 1979Kud/Kud:519 | |
Hfg(0K) ![]() |
2.10 | kJ mol-1 | 1979Kud/Kud:519 | ||
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 | ||||
1 | A' | 2988 | webbook | ||||||
2 | A' | 2937 | webbook | ||||||
3 | A' | 2880 | webbook | ||||||
4 | A' | 1451 | webbook | ||||||
5 | A' | 1451 | webbook | ||||||
6 | A' | 1386 | webbook | ||||||
7 | A' | 1252 | webbook | ||||||
8 | A' | 1061 | webbook | ||||||
9 | A' | 964 | webbook | ||||||
10 | A' | 583 | webbook | ||||||
11 | A' | 290 | webbook | ||||||
12 | A" | 3018 | webbook | ||||||
13 | A" | 2988 | webbook | ||||||
14 | A" | 1451 | webbook | ||||||
15 | A" | 1248 | webbook | ||||||
16 | A" | 964 | webbook | ||||||
17 | A" | 770 | webbook | ||||||
18 | A" | 247 | webbook |
A | B | C | reference | comment |
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