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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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1-Methyl-1-propanethiol; 2-Mercaptobutane; 2-Butanethiol; 2-Butyl mercaptan; sec-Butanethiol; sec-Butyl mercaptan; sec-Butyl thioalcohol; sec-Butyl thiol; sec-C4H9SH; Secondary butylmercaptan; butane-2-thiol; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 | LOCHFZBWPCLPAN-UHFFFAOYSA-N | C[C@H](S)CC | butane-2-thiol |
State | Conformation |
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1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
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Hfg(298.15K) ![]() |
-96.11 | 0.79 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
0.79 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 | ||||
Heat Capacity (298.15K) ![]() |
119.70 | J K-1 mol-1 | TRC |