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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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1,3-Butandiol; 1,3-Butanediol; 1,3-Butylene glycol; 1,3-Butylenglykol; 1,3-Dihydroxybutane; 1-Methyl-1,3-propanediol; β-Butylene glycol; Butane-1,3-diol; Methyltrimethylene glycol; beta-Butylene glycol; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 | PUPZLCDOIYMWBV-UHFFFAOYSA-N | C[C@@H](O)CCO | Butane-1,3-diol |
State | Conformation |
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1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-433.04 | 2.93 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
2.93 | 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 |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C1
Description | Value | unc. | Connectivity | Reference | Comment | |||
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Atom 1 | Atom 2 | Atom 3 | Atom 4 |