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1、ComputersandChemicalEngineering29(2005)16611676MethodforselectionofsolventsforpromotionoforganicreactionsRafiqulGania,∗,ConcepcionJim´enez-Gonz´alez´b,DavidJ.C.ConstablecaCAPEC,DepartmentofChemicalEngineering,TechnicalUniversityofDenmark,Building229,DK-
2、2800Lyngby,DenmarkbGlaxoSmithKline,CEHS,5MooreDrive,ResearchTrianglePark,NC27709,USAcGlaxoSmithKline,CEHS,2200RenaissanceBlvd.Suite105,KingofPrussia,PA19406,USAReceived7July2004;receivedinrevisedform17December2004;accepted7February2005Availableonline17
3、March2005AbstractAmethodtoselectappropriategreensolventsforthepromotionofaclassoforganicreactionshasbeendeveloped.Themethodcombinesknowledgefromindustrialpracticeandphysicalinsightswithcomputer-aidedpropertyestimationtoolsforselection/designofsolvents.
4、Inparticular,itemploysestimatesofthermodynamicpropertiestogenerateaknowledgebaseofreaction,solventandenvironmentrelatedpropertiesthatdirectlyorindirectlyinfluencetherateand/orconversionofagivenreaction.Solventsareselectedusingarules-basedprocedurewheret
5、heestimatedreaction-solventpropertiesandthesolvent-environmentalpropertiesguidethedecisionmakingprocess.Thecurrentmethodisapplicableonlytoorganicreactionsoccurringintheliquidphase.Anothergasorsolidphase,whichmayormaynotbeatequilibriumwiththereactingliq
6、uidphase,mayalsobepresent.Theobjectiveofthismethodistoproduce,foragivenreaction,ashortlistofchemicalsthatcouldbeconsideredaspotentialsolvents,toevaluatetheirperformanceinthereactingsystem,and,basedonthis,torankthemaccordingtoascoringsystem.Severalexamp
7、lesofapplicationaregiventoillustratethemainfeaturesandstepsofthemethod.©2005ElsevierLtd.Allrightsreserved.PACS:07.05.TpKeywords:Solventselection;Organicreactions;CAMD;Greenchemistry;Computermodelingandsimulation1.Introductionremovedbyallowingthesolvent
8、toboilorabsorbheat.Ifreac-tionsinvolvesolidreactants,solventscouldbeusedtocreateaSolventscaninfluencereactionsinanumberofways.Sol-solution(reaction)mediumthroughwhichthesolidreactantsventsmaybeusedasareactionmediumtobringreactantscanbebr
