Theregressionmodelforoctanol/waterpartitioncoefficients(Kow),isfoundedwithonlytwomoleculardescriptorsavailablethroughquantumchemicalcalculations:solvationfreeenergy(△Gs),andsolvent-accessiblesurfacearea(SASA).Forthepropertiesof47organicpoundsfrom17types,themodelgivesaoonectioncoefficient(adjustedfordegreesoffreedom)of0.959andastandarderrorof0.277logunit.Itisasuitablewaytopredictthepartitionpropertiesthatarerelatedtosolute-solventinteractionsinthewaterphase.
第2篇：QSPR of n-Octanol/water Partition Coefficient (1gKow) for Alkyl(1-phenylsulfonyl) Cycloalkane-carboxylates
Quantumchemistryparametersof28alkyl(1-phenylsulfonyl)cycloalkane-carboxy-lateswereputedatthe6-31G*levelinfullyoptimalmannerusingB3LYPmethodofdensityfunctionaltheory(DFT).WithGQSARF2.0program,thecorrelationequationsthatcanpredictn-octanol/waterpartitioncoefficient(lgKow)weredevelopedusingthestructuralandthermodynamicparametersof28alkyl(1-phenylsulfonyl)ycloalkane-carboxylateswithexperimentaldataoflgKowastheoreticaldescriptors;thecorrelationcoefficient(R2)was0.9452andthecross-validationsquaredcorrelationcoefficient(Rcv2)0.9312.Furthermore,afour-variablemodelfromMEDVwasobtained,ofwhichR2=0.9497andRcv2=0.9388.Themodelswerevalidatedbyvarianceinflationfactor(VIF)andt-test.Cross-validationindicatesthatthecorrelationandpredictingabilityofthemodelbasedonbothDFTmethodandMEDVaremoreadvantageousthanthoseobtainedfromsemi-empiricalAM1method.
第3篇：An Efficient Solvent Free Synthesis of 1,8-Dioxo-octahydroxanthene Using p-Toluene Sulfonic Acid
Asimpleandefficientmethodforthesynthesisof1,8-dioxo-octahydroxanthenebyusingp-toluenesulfonicacidasacatalystundersolventfreeconditionsisdescribed,whichinvolvescyclizafionof2,2-arylmethylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one)thatwasobtainedfirstlybythereactionofdimedonewitharomaticaldehydesinwaterassolventandcatalystatroomtemperature.Theexperimentalproceduresinthetwostepsareverysimpleandtheproductsareformedinexcellentyields.