Equilibrium Solubility of Sulfadiazine in (Acetonitrile + Ethanol) Mixtures: Determination, Correlation, Dissolution Thermodynamics, and Preferential Solvation
The equilibrium solubility of sulfadiazine (SD, 3) in several {acetonitrile (MeCN) + ethanol (EtOH)} mixtures at nine temperatures from T /K = (278.15 K to 318.15) has been determined by following the shake flask method. SD solubility increased with temperature-arising as well as with the MeCN propo...
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| creator | Delgado, Daniel Ricardo Ortiz, Claudia Patricia Martínez, Fleming Jouyban, Abolghasem |
| description | The equilibrium solubility of sulfadiazine (SD, 3) in several {acetonitrile (MeCN) + ethanol (EtOH)} mixtures at nine temperatures from
T
/K = (278.15 K to 318.15) has been determined by following the shake flask method. SD solubility increased with temperature-arising as well as with the MeCN proportion-increasing in the mixtures. Thus,
x
3
increased from 7.74 × 10
−5
in neat EtOH to 6.20 × 10
−4
in neat MeCN at
T
/K = 298.15. SD solubility was adequately correlated with a second-order multivariate equation as function of both mixtures composition and temperature. Moreover, two models including the Jouyban–Acree and Jouyban–Acree–van’t Hoff models were applied to mathematical SD solubility data modeling in solvent mixtures. The accuracy of each model is investigated by the mean relative deviations (MRD%) of the back-calculated solubility. A full predictive model was provided by training the Jouyban–Acree–van’t Hoff model with only seven experimental solubility data which provided excellent predictions with the MRD% of 3.7 %. All used models show a low MRD% values ( |
| doi_str_mv | 10.1007/s10765-024-03405-4 |
| format | Article |
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T
/K = (278.15 K to 318.15) has been determined by following the shake flask method. SD solubility increased with temperature-arising as well as with the MeCN proportion-increasing in the mixtures. Thus,
x
3
increased from 7.74 × 10
−5
in neat EtOH to 6.20 × 10
−4
in neat MeCN at
T
/K = 298.15. SD solubility was adequately correlated with a second-order multivariate equation as function of both mixtures composition and temperature. Moreover, two models including the Jouyban–Acree and Jouyban–Acree–van’t Hoff models were applied to mathematical SD solubility data modeling in solvent mixtures. The accuracy of each model is investigated by the mean relative deviations (MRD%) of the back-calculated solubility. A full predictive model was provided by training the Jouyban–Acree–van’t Hoff model with only seven experimental solubility data which provided excellent predictions with the MRD% of 3.7 %. All used models show a low MRD% values (< 4.0 %) for the calculated data indicating a good correlation of SD solubility data with the given mathematical models. By means of the van’t Hoff and Gibbs equations, the apparent thermodynamic quantities relative to SD dissolution and mixing processes, namely Gibbs energies, enthalpies, and entropies, were calculated and reported. Apparent dissolution quantities of SD were positive in all cases indicating endothermic and entropy-driven behaviors. A non-linear enthalpy–entropy relationship was observed for SD in the plot of SD dissolution enthalpy
vs.
Gibbs energy. Observed trend exhibits negative slope in the composition from neat EtOH to the mixture of 0.05 in mass fraction of MeCN indicating entropy-driving mechanism for this SD transfer process. Moreover, variant but positive slopes were found in the composition interval of 0.05 <
w
1
< 1.00 indicating enthalpy-driving mechanism for these SD transfer processes. Furthermore, the preferential solvation of SD by MeCN or EtOH was analyzed by using the inverse Kirkwood–Buff integrals. Thus, SD is preferentially solvated by EtOH molecules in EtOH-rich mixtures but preferentially solvated by MeCN in MeCN-rich mixtures. In this way, this research expands the literature investigations about the solubility of SD in some non-aqueous cosolvent mixtures conformed by MeCN and other alcohols.</description><identifier>ISSN: 0195-928X</identifier><identifier>EISSN: 1572-9567</identifier><identifier>DOI: 10.1007/s10765-024-03405-4</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Acetonitrile ; Alcohols ; Classical Mechanics ; Composition ; Condensed Matter Physics ; Correlation ; Dissolution ; Enthalpy ; Entropy ; Ethanol ; Gibbs equations ; Industrial Chemistry/Chemical Engineering ; Mathematical models ; Mixtures ; Physical Chemistry ; Physics ; Physics and Astronomy ; Prediction models ; Predictions ; Solubility ; Solvation ; Thermodynamics</subject><ispartof>International journal of thermophysics, 2024-09, Vol.45 (9), Article 129</ispartof><rights>The Author(s) 2024</rights><rights>The Author(s) 2024. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c244t-ed658e865a611aae4f6fbd5b5251b73a6b15917f8df00595cdf5c359cf75a0f23</cites><orcidid>0000-0002-4670-2783 ; 0000-0002-4835-9739 ; 0000-0002-7977-701X ; 0000-0002-4008-7273</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s10765-024-03405-4$$EPDF$$P50$$Gspringer$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10765-024-03405-4$$EHTML$$P50$$Gspringer$$Hfree_for_read</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51298</link.rule.ids></links><search><creatorcontrib>Delgado, Daniel Ricardo</creatorcontrib><creatorcontrib>Ortiz, Claudia Patricia</creatorcontrib><creatorcontrib>Martínez, Fleming</creatorcontrib><creatorcontrib>Jouyban, Abolghasem</creatorcontrib><title>Equilibrium Solubility of Sulfadiazine in (Acetonitrile + Ethanol) Mixtures: Determination, Correlation, Dissolution Thermodynamics, and Preferential Solvation</title><title>International journal of thermophysics</title><addtitle>Int J Thermophys</addtitle><description>The equilibrium solubility of sulfadiazine (SD, 3) in several {acetonitrile (MeCN) + ethanol (EtOH)} mixtures at nine temperatures from
T
/K = (278.15 K to 318.15) has been determined by following the shake flask method. SD solubility increased with temperature-arising as well as with the MeCN proportion-increasing in the mixtures. Thus,
x
3
increased from 7.74 × 10
−5
in neat EtOH to 6.20 × 10
−4
in neat MeCN at
T
/K = 298.15. SD solubility was adequately correlated with a second-order multivariate equation as function of both mixtures composition and temperature. Moreover, two models including the Jouyban–Acree and Jouyban–Acree–van’t Hoff models were applied to mathematical SD solubility data modeling in solvent mixtures. The accuracy of each model is investigated by the mean relative deviations (MRD%) of the back-calculated solubility. A full predictive model was provided by training the Jouyban–Acree–van’t Hoff model with only seven experimental solubility data which provided excellent predictions with the MRD% of 3.7 %. All used models show a low MRD% values (< 4.0 %) for the calculated data indicating a good correlation of SD solubility data with the given mathematical models. By means of the van’t Hoff and Gibbs equations, the apparent thermodynamic quantities relative to SD dissolution and mixing processes, namely Gibbs energies, enthalpies, and entropies, were calculated and reported. Apparent dissolution quantities of SD were positive in all cases indicating endothermic and entropy-driven behaviors. A non-linear enthalpy–entropy relationship was observed for SD in the plot of SD dissolution enthalpy
vs.
Gibbs energy. Observed trend exhibits negative slope in the composition from neat EtOH to the mixture of 0.05 in mass fraction of MeCN indicating entropy-driving mechanism for this SD transfer process. Moreover, variant but positive slopes were found in the composition interval of 0.05 <
w
1
< 1.00 indicating enthalpy-driving mechanism for these SD transfer processes. Furthermore, the preferential solvation of SD by MeCN or EtOH was analyzed by using the inverse Kirkwood–Buff integrals. Thus, SD is preferentially solvated by EtOH molecules in EtOH-rich mixtures but preferentially solvated by MeCN in MeCN-rich mixtures. In this way, this research expands the literature investigations about the solubility of SD in some non-aqueous cosolvent mixtures conformed by MeCN and other alcohols.</description><subject>Acetonitrile</subject><subject>Alcohols</subject><subject>Classical Mechanics</subject><subject>Composition</subject><subject>Condensed Matter Physics</subject><subject>Correlation</subject><subject>Dissolution</subject><subject>Enthalpy</subject><subject>Entropy</subject><subject>Ethanol</subject><subject>Gibbs equations</subject><subject>Industrial Chemistry/Chemical Engineering</subject><subject>Mathematical models</subject><subject>Mixtures</subject><subject>Physical Chemistry</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Prediction models</subject><subject>Predictions</subject><subject>Solubility</subject><subject>Solvation</subject><subject>Thermodynamics</subject><issn>0195-928X</issn><issn>1572-9567</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><recordid>eNp9Uc1KAzEYDKJgrb6Ap4AXxa4mu5vdxltp6w9UFFrBW8juJjZlm7RJVqwnrz6Hb-aTmLaCNw8fHwMz8w3fAHCM0QVGKL90GOUZiVCcRihJEYnSHdDCJI8jSrJ8F7QQpiSicfd5Hxw4N0MI0ZwmLfA1XDaqVoVVzRyOTd0UAfkVNBKOm1rySvF3pQVUGp72SuGNVt6qWnx_fJ6HGfop16Y-g_fqzTdWuCs4EF7YudLcK6M7sG-sFfUvGCjnwo01gJNpoJlqpflcla4Dua7goxVSWKG94vU6zetGdwj2JK-dOPrdbfB0PZz0b6PRw81dvzeKyjhNfSSqjHRFNyM8w5hzkcpMFhUpSExwkSc8KzChOJfdSiJEKCkrScqE0FLmhCMZJ21wsvVdWLNshPNsZhqrw0mWhC8HmwzRwIq3rNIa50JgtrBqzu2KYcTWZbBtGSyUwTZlsDSIkq3IBbJ-EfbP-h_VD-l_kto</recordid><startdate>20240901</startdate><enddate>20240901</enddate><creator>Delgado, Daniel Ricardo</creator><creator>Ortiz, Claudia Patricia</creator><creator>Martínez, Fleming</creator><creator>Jouyban, Abolghasem</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>C6C</scope><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0002-4670-2783</orcidid><orcidid>https://orcid.org/0000-0002-4835-9739</orcidid><orcidid>https://orcid.org/0000-0002-7977-701X</orcidid><orcidid>https://orcid.org/0000-0002-4008-7273</orcidid></search><sort><creationdate>20240901</creationdate><title>Equilibrium Solubility of Sulfadiazine in (Acetonitrile + Ethanol) Mixtures: Determination, Correlation, Dissolution Thermodynamics, and Preferential Solvation</title><author>Delgado, Daniel Ricardo ; Ortiz, Claudia Patricia ; Martínez, Fleming ; Jouyban, Abolghasem</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c244t-ed658e865a611aae4f6fbd5b5251b73a6b15917f8df00595cdf5c359cf75a0f23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Acetonitrile</topic><topic>Alcohols</topic><topic>Classical Mechanics</topic><topic>Composition</topic><topic>Condensed Matter Physics</topic><topic>Correlation</topic><topic>Dissolution</topic><topic>Enthalpy</topic><topic>Entropy</topic><topic>Ethanol</topic><topic>Gibbs equations</topic><topic>Industrial Chemistry/Chemical Engineering</topic><topic>Mathematical models</topic><topic>Mixtures</topic><topic>Physical Chemistry</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Prediction models</topic><topic>Predictions</topic><topic>Solubility</topic><topic>Solvation</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Delgado, Daniel Ricardo</creatorcontrib><creatorcontrib>Ortiz, Claudia Patricia</creatorcontrib><creatorcontrib>Martínez, Fleming</creatorcontrib><creatorcontrib>Jouyban, Abolghasem</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>CrossRef</collection><jtitle>International journal of thermophysics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Delgado, Daniel Ricardo</au><au>Ortiz, Claudia Patricia</au><au>Martínez, Fleming</au><au>Jouyban, Abolghasem</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Equilibrium Solubility of Sulfadiazine in (Acetonitrile + Ethanol) Mixtures: Determination, Correlation, Dissolution Thermodynamics, and Preferential Solvation</atitle><jtitle>International journal of thermophysics</jtitle><stitle>Int J Thermophys</stitle><date>2024-09-01</date><risdate>2024</risdate><volume>45</volume><issue>9</issue><artnum>129</artnum><issn>0195-928X</issn><eissn>1572-9567</eissn><abstract>The equilibrium solubility of sulfadiazine (SD, 3) in several {acetonitrile (MeCN) + ethanol (EtOH)} mixtures at nine temperatures from
T
/K = (278.15 K to 318.15) has been determined by following the shake flask method. SD solubility increased with temperature-arising as well as with the MeCN proportion-increasing in the mixtures. Thus,
x
3
increased from 7.74 × 10
−5
in neat EtOH to 6.20 × 10
−4
in neat MeCN at
T
/K = 298.15. SD solubility was adequately correlated with a second-order multivariate equation as function of both mixtures composition and temperature. Moreover, two models including the Jouyban–Acree and Jouyban–Acree–van’t Hoff models were applied to mathematical SD solubility data modeling in solvent mixtures. The accuracy of each model is investigated by the mean relative deviations (MRD%) of the back-calculated solubility. A full predictive model was provided by training the Jouyban–Acree–van’t Hoff model with only seven experimental solubility data which provided excellent predictions with the MRD% of 3.7 %. All used models show a low MRD% values (< 4.0 %) for the calculated data indicating a good correlation of SD solubility data with the given mathematical models. By means of the van’t Hoff and Gibbs equations, the apparent thermodynamic quantities relative to SD dissolution and mixing processes, namely Gibbs energies, enthalpies, and entropies, were calculated and reported. Apparent dissolution quantities of SD were positive in all cases indicating endothermic and entropy-driven behaviors. A non-linear enthalpy–entropy relationship was observed for SD in the plot of SD dissolution enthalpy
vs.
Gibbs energy. Observed trend exhibits negative slope in the composition from neat EtOH to the mixture of 0.05 in mass fraction of MeCN indicating entropy-driving mechanism for this SD transfer process. Moreover, variant but positive slopes were found in the composition interval of 0.05 <
w
1
< 1.00 indicating enthalpy-driving mechanism for these SD transfer processes. Furthermore, the preferential solvation of SD by MeCN or EtOH was analyzed by using the inverse Kirkwood–Buff integrals. Thus, SD is preferentially solvated by EtOH molecules in EtOH-rich mixtures but preferentially solvated by MeCN in MeCN-rich mixtures. In this way, this research expands the literature investigations about the solubility of SD in some non-aqueous cosolvent mixtures conformed by MeCN and other alcohols.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s10765-024-03405-4</doi><orcidid>https://orcid.org/0000-0002-4670-2783</orcidid><orcidid>https://orcid.org/0000-0002-4835-9739</orcidid><orcidid>https://orcid.org/0000-0002-7977-701X</orcidid><orcidid>https://orcid.org/0000-0002-4008-7273</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Acetonitrile Alcohols Classical Mechanics Composition Condensed Matter Physics Correlation Dissolution Enthalpy Entropy Ethanol Gibbs equations Industrial Chemistry/Chemical Engineering Mathematical models Mixtures Physical Chemistry Physics Physics and Astronomy Prediction models Predictions Solubility Solvation Thermodynamics |
| title | Equilibrium Solubility of Sulfadiazine in (Acetonitrile + Ethanol) Mixtures: Determination, Correlation, Dissolution Thermodynamics, and Preferential Solvation |
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