NMR spectroscopic study of chemical equilibria in solutions of formaldehyde, water, and butynediol

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Abstract

Liquid mixtures of formaldehyde, water, and butynediol are complex reacting multicomponent systems in which formaldehyde forms oligomers both with water and butynediol. math formula- and math formula-NMR spectra of these mixtures are elucidated. The species distribution of the oligomers is quantitatively determined by math formula-NMR spectroscopy. The measurements cover temperatures from 293 to 366 K, overall formaldehyde mass fractions from math formula to math formula, and overall butynediol mass fractions from math formula to math formula. 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

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