Solubility determination, thermodynamic analysis and molecular dynamics simulation of N-Ethyl-p-toluenesulfonamide in three binary solvents

Solubility determination, thermodynamic analysis and molecular dynamics simulation of N-Ethyl-p-toluenesulfonamide in three binary solvents | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Solubility determination, thermodynamic analysis and molecular dynamics simulation of N-Ethyl-p-toluenesulfonamide in three binary solvents Junbao Gu, Binghai Wu, Xiao Bian, Wenzhen Li, Weibing Dong, Guangle Wang This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9261940/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 9 You are reading this latest preprint version Abstract Background : Elucidating the solubility behavior of N-Ethyl-p-toluenesulfonamide (N-PTSA) in binary solvent systems provides a crucial theoretical basis for designing industrial crystallization processes with high selectivity and yield. Methods : The solubility data of N-PTSA in three binary mixed solvents methanol + water, ethanol + water, and n-propanol + water were determined gravimetrically over a temperature range of 288.15-318.15 K. Combined analyses of surface electrostatics and radial distribution functions (RDF) were employed to identify the microscopic interactions between N-PTSA and the mixed solvents. Significant Findings: The solubility of N-PTSA is positively correlated with temperature and the molar fraction of alcohol solvent. The improved Apelblat model, Ma model, NRTL model and λh model were used to conduct correlation analysis on the solubility data. The average absolute relative deviation (ARD) of the four models was all less than 5%, and the fitting effect was good. The RDF and the mean square displacement (MSD) further confirm that both solute-solvent and solvent-solvent interactions have an impact on the dissolution behavior of N-PTSA. N-Ethyl-p-toluenesulfonamide Molecular dynamics simulation Solubility Thermodynamic Full Text Additional Declarations No competing interests reported. Supplementary Files SupplementaryInformationSI.docx Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Revision requested 02 May, 2026 Reviews received at journal 01 May, 2026 Reviewers agreed at journal 09 Apr, 2026 Reviews received at journal 03 Apr, 2026 Reviewers agreed at journal 03 Apr, 2026 Reviewers invited by journal 03 Apr, 2026 Editor assigned by journal 31 Mar, 2026 Submission checks completed at journal 31 Mar, 2026 First submitted to journal 29 Mar, 2026 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-9261940","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":618213145,"identity":"3322bbe6-95d8-4114-b7e6-f5c02b548442","order_by":0,"name":"Junbao Gu","email":"","orcid":"","institution":"Qinghai Minzu University","correspondingAuthor":false,"prefix":"","firstName":"Junbao","middleName":"","lastName":"Gu","suffix":""},{"id":618213146,"identity":"5e1abfba-cc26-442c-bfd8-0dc708c4e221","order_by":1,"name":"Binghai Wu","email":"","orcid":"","institution":"Qinghai Minzu 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