Axel Drefahl - Quantitative property-property relationships (QPPRs) and molecular-similarity methods for estimating flash points of  Si-organic and Ge-organic compounds

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      Publication Details (including relevant citation   information):

      Proceedings of the iEMSs Third Biennial Meeting "Summit on   Environmental Modelling and Software." International   Environmental Modelling Society, University or Vermont,   Burlington, USA, July 2006.

      Abstract:

      Good correlations between normal boiling points and flash points   of Si-organic and Ge-organic compounds have been found. These   correlations are discussed and compared with known   boiling-point/flash-point correlations of organic compounds.   Since boiling point data are often not available, application of   molecular-similarity methods for the estimation of flash points   of query compounds from flash points of structurally related   source compounds in a database have been explored. Relationships,   called quantitative source-target differences (QSTDs), that allow   the estimation of a query (new target) from database compounds   (source compounds) have been developed. For example, the QSTD   relationship,

      Tf{R4Ge}/ºC = 19.0474   + 0.9149 ·Tf{R4Si}/ºC   (m = 13, r = 0.9832),

      allows the estimation of the flash point (Tf)   of a Ge-organic compound from the known flash point of the   analogous compound that contains a Si atom instead of a Ge atom,   but otherwise has the same molecular structure as the query.   Further, QSTDs to estimate flash points of Si-organic compounds   from related Si-organic compounds are presented. The QSTD   approach additionally allows to predict lower and upper boundary   values between which the true flash point of a query compound   will be found with high probability. Applications of this   approach with respect to flammability classification and fire   hazard assessment are discussed.

      Address (URL): http://www.axeleratio.com/axel/tfpaper.pdf