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.


  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.

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