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NMR spectroscopic study of chemical equilibria in solutions of formaldehyde, water, and butynediol
Author(s) -
Berje Jürgen,
Burger Jakob,
Hasse Hans,
Baldamus Jens
Publication year - 2017
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.15788
Subject(s) - formaldehyde , chemistry , chemical shift , mole fraction , mass fraction , equilibrium constant , nuclear magnetic resonance spectroscopy , chemical equilibrium , mass spectrum , fraction (chemistry) , mass spectrometry , analytical chemistry (journal) , organic chemistry , chromatography
Liquid mixtures of formaldehyde, water, and butynediol are complex reacting multicomponent systems in which formaldehyde forms oligomers both with water and butynediol.1 H ‐ and13C ‐NMR spectra of these mixtures are elucidated. The species distribution of the oligomers is quantitatively determined by13C ‐NMR spectroscopy. The measurements cover temperatures from 293 to 366 K, overall formaldehyde mass fractions from 0.10 to 0.27 g g − 1, and overall butynediol mass fractions from 0.05 to 0.50 g g − 1. A mole fraction‐based and an activity‐based model of the chemical equilibrium in the studied system are developed and chemical equilibrium constants are reported. © 2017 American Institute of Chemical Engineers AIChE J , 63: 4442–4450, 2017