LEADER 03087oam 2200649I 450 001 9910963877203321 005 20240401193311.0 010 $a1-04-021887-3 010 $a0-429-18523-5 010 $a1-4665-0878-7 024 7 $a10.1201/b16128 035 $a(CKB)2670000000394799 035 $a(EBL)1433361 035 $a(SSID)ssj0001040292 035 $a(PQKBManifestationID)11595348 035 $a(PQKBTitleCode)TC0001040292 035 $a(PQKBWorkID)11000872 035 $a(PQKB)11726216 035 $a(MiAaPQ)EBC1433361 035 $a(OCoLC)868795558 035 $a(EXLCZ)992670000000394799 100 $a20180331h20142014 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aComputational approaches for the prediction of pKa values /$fGeorge C. Shields, Paul G. Seybold 205 $a1st ed. 210 1$aBoca Raton :$cCRC Press,$d[2014] 210 4$dİ2014 215 $a1 online resource (164 p.) 225 1 $aQSAR in Environmental and Health Sciences 225 0$aQSAR in environmental and health sciences ;$v4 300 $aDescription based upon print version of record. 311 08$a1-138-19991-5 311 08$a1-4665-0880-9 320 $aIncludes bibliographical references. 327 $aFront Cover; Contents; Series Introduction; Foreword; Acknowledgments; About the Authors; Preface; Chapter 1: Introduction; Chapter 2: Absolute pKa Calculations; Chapter 3: Relative pKa Calculations; Chapter 4: Quantitative Structure-Acidity Methods; Chapter 5: Oxyacids and Related Compounds; Chapter 6: Nitrogen Acids; Chapter 7: Additional Types of Acids; Chapter 8: Acidities in Nonaqueous Solvents; Chapter 9: Additional Factors Influencing Acidity and Basicity; Chapter 10: Conclusions; References; Back Cover 330 $aThe book describes how one can calculate the acidities and basicities of chemicals (pKa is the dissociation constant). Many drugs, industrial chemicals, biochemicals and pollutants dissociate to form new species under different conditions. The nature of the species present has a profound effect on how the species act, and it is important to be able to estimate which species will be present under different conditions. No other book summarizes how one can estimate the natures of the species present using modern theoretical methods. This book fills that need--$cProvided by publisher. 410 0$aQSAR in Environmental and Health Sciences 606 $aAcids$xBasicity 606 $aDissociation 606 $aChemistry, Physical and theoretical 615 0$aAcids$xBasicity. 615 0$aDissociation. 615 0$aChemistry, Physical and theoretical. 676 $a546/.24 686 $aSCI013040$aSCI013050$2bisacsh 700 $aShields$b George C$g(George Charles),$f1959,$01828836 702 $aSeybold$b Paul G. 801 0$bFlBoTFG 801 1$bFlBoTFG 906 $aBOOK 912 $a9910963877203321 996 $aComputational approaches for the prediction of pKa values$94397830 997 $aUNINA