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Calculating Flash Point Numbers from Molecular Structure: An Improved Method for Predicting the Flash Points of Acyclic Alkanes
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2009
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Branched AlkanesEngineeringChemical AnalysisMolecular BiologyOrganic ChemistryComputational ChemistryChemistrySpectra-structure CorrelationMolecular DesignLinear Chain CompoundMolecular CharacterizationStructure ElucidationAnalytical ChemistryMolecular SimulationBiophysicsFlash PointsMolecular SciencesFlash Point NumbersPhysical ChemistryMolecular ModelingNatural SciencesMolecular Property
We report a novel method for calculating flash points of acyclic alkanes from flash point numbers, NFP, which can be calculated from experimental or calculated boiling point numbers (YBP) with the equationNFP=1.020YBP−1.083Flash points (FP) are then determined from the relationshipFP(K)=23.369NFP2/3+20.010NFP1/3+31.901For a data set of 102 linear and branched alkanes, the correlation of literature and predicted flash points has R2 = 0.985 and an average absolute deviation of 3.38 K. NFP values can also be estimated directly from molecular structure to produce an even closer correspondence of literature and predicted FP values. Furthermore, NFP values provide a new method to evaluate the reliability of literature flash point data.