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

Jürgen Berje; Jakob Burger; Hans Hasse; Jens Baldamus

doi:10.1002/aic.15788

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

Jürgen Berje, Jakob Burger, Hans Hasse, Jens Baldamus

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10 Scopus citations

Abstract

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

Original language	English
Pages (from-to)	4442-4450
Number of pages	9
Journal	AIChE Journal
Volume	63
Issue number	10
DOIs	https://doi.org/10.1002/aic.15788
State	Published - Oct 2017
Externally published	Yes

Keywords

butynediol
chemical equilibrium
experiments and modeling
formaldehyde
quantitative NMR spectroscopy

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10.1002/aic.15788

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

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

keywords = "butynediol, chemical equilibrium, experiments and modeling, formaldehyde, quantitative NMR spectroscopy",

author = "J{\"u}rgen Berje and Jakob Burger and Hans Hasse and Jens Baldamus",

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T1 - NMR spectroscopic study of chemical equilibria in solutions of formaldehyde, water, and butynediol

AU - Berje, Jürgen

AU - Burger, Jakob

AU - Hasse, Hans

AU - Baldamus, Jens

PY - 2017/10

Y1 - 2017/10

N2 - Liquid mixtures of formaldehyde, water, and butynediol are complex reacting multicomponent systems in which formaldehyde forms oligomers both with water and butynediol. (Formula presented.) - and (Formula presented.) -NMR spectra of these mixtures are elucidated. The species distribution of the oligomers is quantitatively determined by (Formula presented.) -NMR spectroscopy. The measurements cover temperatures from 293 to 366 K, overall formaldehyde mass fractions from (Formula presented.) to (Formula presented.), and overall butynediol mass fractions from (Formula presented.) to (Formula presented.). 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.

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

KW - butynediol

KW - chemical equilibrium

KW - experiments and modeling

KW - formaldehyde

KW - quantitative NMR spectroscopy

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JO - AIChE Journal

JF - AIChE Journal

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ER -

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

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