Calculating Flash Point Numbers from Molecular Structure: An Improved Method for Predicting the Flash Points of Acyclic Alkanes

摘要

We report a novel method for calculating flash points of acyclic alkanes from flash point numbers, N_(FP), which can be calculated from experimental or calculated boiling point numbers (Y_(BP)) with the equationrnN_(FP) = 1.020 Y_(BP)-1.083rnFlash points (FP) arc then determined from the relationshiprnFP(K) = 23.369N_(FP)~(2/3) + 20.010N_(FP)~(1/3) + 31.901rnFor a data set of 102 linear and branched alkanes, the correlation of literature and predicted flash points has R~2 = 0.985 and an average absolute deviation of 3.38 K. N_(FP) values can also be estimated directly from molecular structure to produce an even closer correspondence of literature and predicted FP values. Furthermore, N_(FP) values provide a new method to evaluate the reliability of literature flash point data.