QSPR study of the Henry's Law constant for hydrocarbons
作者： Pablo R. Duchowicz , Juan C.M. Garro , Eduardo A. Castro
DOI: 10.1016/J.CHEMOLAB.2007.10.005
关键词:
摘要: Abstract We establish a QSPR model between the Henry's Law constant in air–water system and molecular structure of 150 aliphatic hydrocarbons. The simultaneous linear regression analyzes on 1086 numerical descriptors reflecting topological, geometrical, electronic aspects lead to seven parameter equation that, when compared previously reported models, exhibits good calibration cross-validated parameters: R = 0.996, Rl–10%–o = 0.997. As realistic application, we employ this relationship estimate partition coefficient for 39 non-yet measured chemicals.
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