Equilibrium speciation in moderately concentrated formaldehyde−methanol−water solutions investigated using 13C and 1H nuclear magnetic resonance spectroscopy

Gaca, Katarzyna and Parkinson, John and Lue, Leo and Sefcik, Jan (2014) Equilibrium speciation in moderately concentrated formaldehyde−methanol−water solutions investigated using 13C and 1H nuclear magnetic resonance spectroscopy. Industrial and Engineering Chemistry Research, 53 (22). pp. 9262-9271. ISSN 0888-5885

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Official URL: https://doi.org/10.1021/ie403252x

Abstract

We used 13C and 1H NMR spectroscopy to examine the equilibrium speciation in formaldehyde−methanol−water solutions at moderate formaldehyde concentrations such as those used in the synthesis of formaldehyde-based organic gels. Concentrations of small methylene glycol oligomers and their methoxylated forms found in these solutions were quantitatively determined over a range of formaldehyde concentrations and methanol−water ratios, and at temperatures between 10 and 55 °C. Using the measured concentrations, equilibrium constants for methylene glycol dimer and trimer formation as well as methoxylation of these oligomers were calculated. Based on this, we developed a quantitative equilibrium model for calculation of formaldehyde-related species concentrations over a range compositions relevant for formaldehyde based sol−gel processes allowing for more rational design of formaldehyde polymerization systems.

Creators(s):	Gaca, Katarzyna, Parkinson, John ORCID: https://orcid.org/0000-0003-4270-6135, Lue, Leo ORCID: https://orcid.org/0000-0002-4826-5337 and Sefcik, Jan ORCID: https://orcid.org/0000-0002-7181-5122;
Item type:	Article
ID code:	48875
Keywords:	NMR spectroscopy, formaldehyde, equilibrium models, Chemistry, Chemical Engineering(all), Chemistry(all), Industrial and Manufacturing Engineering
Subjects:	Science > Chemistry
Department:	Faculty of Engineering > Chemical and Process Engineering Faculty of Science > Pure and Applied Chemistry Technology and Innovation Centre > Bionanotechnology Technology and Innovation Centre > Continuous Manufacturing and Crystallisation (CMAC)
Depositing user:	Pure Administrator
Date deposited:	30 Jun 2014 08:59
Last modified:	22 Jan 2021 03:52
Related URLs:	Journal or Publication
URI:	https://strathprints.strath.ac.uk/id/eprint/48875
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