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The model merges thermodynamic equations with machine learning for solvation free energy, solvation enthalpy, Abraham parameters, and aqueous solid solubility at 298 K, supported by an open SolProp dataset of 5000+ measurements.",{"@graph":14,"@context":73},[15,34,56],{"@type":16,"itemListElement":17},"BreadcrumbList",[18,23,27,31],{"item":19,"name":20,"@type":21,"position":22},"https://docshare.wps.com","Home","ListItem",1,{"item":24,"name":25,"@type":21,"position":26},"https://docshare.wps.com/document/","Document",2,{"item":28,"name":29,"@type":21,"position":30},"https://docshare.wps.com/document/research-report/","Research & Report",3,{"item":32,"name":10,"@type":21,"position":33},"https://docshare.wps.com/document/predicting-solubility-limits-of-organic-solutes-for-a-wide-range-of-solvents-and-temperatures/167328/",4,{"url":32,"name":10,"@type":35,"image":36,"author":41,"headline":10,"publisher":44,"fileFormat":47,"inLanguage":8,"description":12,"dateModified":48,"datePublished":49,"encodingFormat":47,"isAccessibleForFree":50,"interactionStatistic":51},"DigitalDocument",{"url":37,"@type":38,"width":39,"height":40},"https://docshare.wps.com/thumbnails/predicting-solubility-limits-of-organic-solutes-for-a-wide-range-of-solvents-and-temperatures/167328.png","ImageObject",300,407,{"name":42,"@type":43},"Skyler","Person",{"url":19,"name":45,"@type":46},"DocShare","Organization","application/pdf","2026-10-27","2026-08-31",true,{"@type":52,"interactionType":53,"userInteractionCount":55},"InteractionCounter",{"@type":54},"ViewAction",21,{"@type":57,"mainEntity":58},"FAQPage",[59,65,69],{"name":60,"@type":61,"acceptedAnswer":62},"Why is predicting solid solubility limits important for new chemical processes?","Question",{"text":63,"@type":64},"Solubility determines which solvents and temperatures can be used, affecting phase separation, purification, and migration of species. Unknown solid solubility limits make trial-and-error selections inefficient.","Answer",{"name":66,"@type":61,"acceptedAnswer":67},"What is the core idea of the proposed prediction method?",{"text":68,"@type":64},"It estimates solubility of solid neutral organic molecules by combining fundamental thermodynamic equations with machine learning models for solvation properties and Abraham solute parameters, anchored to aqueous solid solubility at 298 K.",{"name":70,"@type":61,"acceptedAnswer":71},"How is the model validated and supported for practical use?",{"text":72,"@type":64},"The work provides open online tools and a curated SolProp dataset containing 5000+ experimental solid solubility values. Reported accuracy covers aqueous systems and a wide range of organic solvents up to 550 K or higher.","https://schema.org",{"og:url":32,"og:type":75,"og:title":10,"og:site_name":45,"og:description":12},"article",{"robots":77,"canonical":32},"index,follow",{"doc_id":79,"site_id":7},167328,1788211802,{"code":4,"msg":82,"data":83},"success",[84,88,92,96,101,106,111,115,120,123,127],{"id":22,"doc_module":4,"doc_module_name":25,"category_name":85,"show_sort_weight":86,"slug":87},"Story & Novel",90,"story-novel",{"id":26,"doc_module":4,"doc_module_name":25,"category_name":89,"show_sort_weight":90,"slug":91},"Literature",80,"literature",{"id":33,"doc_module":4,"doc_module_name":25,"category_name":93,"show_sort_weight":94,"slug":95},"Exam",70,"exam",{"id":97,"doc_module":4,"doc_module_name":25,"category_name":98,"show_sort_weight":99,"slug":100},5,"Comic",60,"comic",{"id":102,"doc_module":4,"doc_module_name":25,"category_name":103,"show_sort_weight":104,"slug":105},6,"Technology",50,"technology",{"id":107,"doc_module":4,"doc_module_name":25,"category_name":108,"show_sort_weight":109,"slug":110},7,"Healthcare",40,"healthcare",{"id":112,"doc_module":4,"doc_module_name":25,"category_name":29,"show_sort_weight":113,"slug":114},8,30,"research-report",{"id":116,"doc_module":4,"doc_module_name":25,"category_name":117,"show_sort_weight":118,"slug":119},9,"Religion & Spirituality",20,"religion-spirituality",{"id":118,"doc_module":4,"doc_module_name":25,"category_name":121,"show_sort_weight":118,"slug":122},"World Cup","world-cup",{"id":124,"doc_module":4,"doc_module_name":25,"category_name":125,"show_sort_weight":124,"slug":126},10,"Lifestyle","lifestyle",{"id":128,"doc_module":4,"doc_module_name":25,"category_name":129,"show_sort_weight":97,"slug":130},19,"General","general",{"code":4,"msg":82,"data":132},{"doc_id":79,"user_id":133,"nickname":42,"user_avatar":134,"doc_module":4,"category_id":112,"category_name":29,"doc_title":10,"doc_description":12,"doc_content":135,"file_id":136,"file_url":137,"file_type":138,"file_size":139,"view_count":55,"is_deleted":4,"is_public":22,"is_downloadable":22,"audit_status":22,"page_count":140,"language":141,"language_code":8,"site_id":7,"html_lang":8,"table_of_contents":142,"faqs":143,"seo_title":144,"seo_description":12,"update_tm":80,"read_time":145,"preview_page_count":4},2336464648746,"https://ap-avatar.wpscdn.com/davatar_276721f389ce27ea32af1340a28f341c","[pubs.acs.org/JACS](pubs.acs.org/JACS)  Article   \nPredicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures  \nFlorence H. Vermeire, Yunsie Chung, and William H. Green *  \n Cite This: J. Am. Chem. Soc. 2022, 144, 10785−10797  \nRead Online  \nACCESS  \n Metrics & More  \n Article Recommendations  \n*sı   \nSupporting Information  \nABSTRACT: The solubility of organic molecules is crucial in organic synthesis and industrial chemistry; it is important in the design of many phase separation and purification units, and it controls the migration of many species into the environment. To decide which solvents and temperatures can be used in the design of new processes, trial and error is often used, as the choice is restricted by unknown solid solubility limits. Here, we present a fast and convenient computational method for estimating the solubility of solid neutral organic molecules in water and many organic solvents for a broad range of temperatures. The model is developed by combining fundamental thermodynamic equations with machine learning models for solvation free energy, solvation enthalpy, Abraham solute  \nparameters, and aqueous solid solubility at 298 K. We provide free open-source and online tools for the prediction of solid solubility limits and a curated data collection (SolProp) that includes more than 5000 experimental solid solubility values for validation of the model. The model predictions are accurate for aqueous systems and for a huge range of organic solvents up to 550 K or higher. Methods to further improve solid solubility predictions by providing experimental data on the solute of interest in another solvent, or on the solute’s sublimation enthalpy, are also presented.  \n■ INTRODUCTION  \nThe solubility of solids in organic solvents plays a huge role in various chemical systems such as organic chemistry, environmental chemistry, organo(photo)catalysis, and (petro) -chemical industry. Solid−solution equilibria are, for example, used in the design of flow batteries, purification units, extraction units, and liquid-phase chemical processes. Specific to the pharmaceutical industry, the solubility of active pharmaceutical ingredients (API) in a variety of organic solvents is an important property in the development of new drugs. Many curated databases (e.g., the AqSol database 1) are  \nlimited to one or a few solvents. For example, the aqueous solid solubility is important in many applications, including the initial screening of potential APIs, and thus there are enough data available to train deep neural networks for the prediction of this property. Some examples of recent successful datadriven predictors for the aqueous solid solubility are AquaSol developed by Lusci et al.,5 the models of Cui et al.6 and by Boobier et al.,7 and SolTranNet developed by Francoeur and Koes.8 Despite the tremendous progress made in machine learning for molecular and material science,9 for the direct prediction of solid solubility in organic solvents, the application  \nDownloaded via TSINGHUA UNIV on November 5, 2022 at 21:07:48 (UTC) . See [https://pubs.acs.org/sharingguidelines](https://pubs.acs.org/sharingguidelines) for options on how to legitimately share published articles.  \navailable for the aqueous solid solubility of APIs as this property is of interest in the initial screening process of potential drugs. Further in the drug development chain during lab-scale synthesis, purification, crystallization, and scale-up from batch to continuous processes, information on the solubility of the APIs in organic solvents other than water is required.  \nMany methods exist for the prediction of the solubility of solids in specific organic solvents. A recently published review by Kuentz et al.2 summarizes recent advances in solubility predictions. The main limitation of existing methods is that they require physical properties of the solute, such as the  \nfusion known in the  \nenthalpy and/or melting temperature (e.","cbCaimwF1ojtZWoB","https://ap.wps.com/l/cbCaimwF1ojtZWoB","pdf",1589742,13,"English","# Introduction\n## Importance of solubility in chemical and pharmaceutical processes\n## Limits of existing prediction methods and data scarcity\n## Proposed fast computational approach and model components","[{\"question\":\"Why is predicting solid solubility limits important for new chemical processes?\",\"answer\":\"Solubility determines which solvents and temperatures can be used, affecting phase separation, purification, and migration of species. Unknown solid solubility limits make trial-and-error selections inefficient.\"},{\"question\":\"What is the core idea of the proposed prediction method?\",\"answer\":\"It estimates solubility of solid neutral organic molecules by combining fundamental thermodynamic equations with machine learning models for solvation properties and Abraham solute parameters, anchored to aqueous solid solubility at 298 K.\"},{\"question\":\"How is the model validated and supported for practical use?\",\"answer\":\"The work provides open online tools and a curated SolProp dataset containing 5000+ experimental solid solubility values. Reported accuracy covers aqueous systems and a wide range of organic solvents up to 550 K or higher.\"}]","Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures | PDF",33]