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|Title:||Correlation between vapour pressure of organic compounds and semiempirical theoretical descriptors|
|IPC Code:||Int.Cl.7 C 07 C 321/00|
|Abstract:||A quantitative structure-property treatment of vapour pressure has been performed for a structurally wide variety of organic compounds using theoretical descriptors, which are calculated by semiempirical molecular orbital methods (MNDO and AM1 algorithm). From the eight theoretical descriptors, in model I, Mw (molecular weight), q+(the most positive charge of a hydrogen atom), ɛA and ɛB (the covalent acidity and basicity terms), π1 (polari zability term) and μ (dipole moment) have major effects on the vapour pressure. In the models, vapour pressure of the compounds decreases with increasing Mw, q+, ɛB, π1 and μ Effects of Mw and π1 on the vapour pressure arc higher than those of the other theoretical descriptors. The suggested multi-parameter equations are statistically acceptable (in model I: n = 246, r = 0.972, s.e = 0.259, F6.239 = 673.85 and in model II:n = 247, r = 0.973, s.e = 0.251 , F7.239 = 615.39).|
|Appears in Collections:||IJC-B Vol.43B(07) [July 2004]|
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