Chemical formulas using relationships derived from

EXAMPLE 3-3 Using Relationships Derived from a Chemical Formula... 

Studies using the theory of Quantitative Structure-Activity Relationships (QSAR) are intended to suggest mathematical models capable of estimating the relevant properties of interest, especially when those cannot be experimentally determined for some reason. Such studies rely on the basic assumption that the structure of a compound completely determines its properties, which can therefore be translated into the so-called molecular descriptors. These parameters are calculated through mathematical formulae derived from several theories, such as Chemical Graph Theory, Information... 

Chemical stoichiometry is the area of study that considers the quantities of materials in chemical formulas and equations. Quite simply, it is chemical arithmetic. The word itself is derived from stoicheion, the Greek word for element and metron, the Greek word for measure. When based on chemical formulas, stoichiometry is used to convert between mass and moles, to calculate the number of atoms, to calculate percent composition, and to interpret the mole ratios expressed in a chemical formula. Most topics in chemical arithmetic depend on the interpretation of balanced chemical equations. Mass/mole conversions, calculation of limiting reagent and percent yield, and various relationships among reactants and products are commonly included in this topic area. 

The mole concept introduced in Section 2.6 and applied to chemical formulas in Section 2.7 can also be used to calculate mass relationships in chemical reactions. The study of such mass relationships is called stoichiometry, a word derived from the Greek stoicheion (element) and metron (measure). 

Whether the prediction scheme is a simple chart, a formula, or a complex numerical procedure, there are three basic elements that must be considered meteorology, source emissions, and atmospheric chemical interactions. Despite the diversity of methodologies available for relating emissions to ambient air quality, there are two basic types of models. Those based on a fundamental description of the physics and chemistry occurring in the atmosphere are classified as a priori approaches. Such methods normally incorporate a mathematical treatment of the meteorological and chemical processes and, in addition, utilize information about the distribution of source emissions. Another class of methods involves the use of a posteriori models in which empirical relationships are deduced from laboratory or atmospheric measurements. These models are usually quite simple and typically bear a close relationship to the actual data upon which they are based. The latter feature is a basic weakness. Because the models do not explicitly quantify the causal phenomena, they cannot be reliably extrapolated beyond the bounds of the data from which they were derived. As a result, a posteriori models are not ideally suited to the task of predicting the impacts of substantial changes in emissions. 

The principal feature of this relationship is that F values are derived solely from molecular formulae and chemical structures and require no prior knowledge of any physical, chemical or thermochemical properties other than the physical state of the explosive that is, explosive is a solid or a liquid [72]. Another parameter related to the molecular formulae of explosives is OB which has been used in some predictive schemes related to detonation velocity similar to the prediction of bri-sance, power and sensitivity of explosives [35, 73, 74]. Since OB is connected with both, energy available and potential end products, it is expected that detonation velocity is a function of OB. As a result of an exhaustive study, Martin etal. established a general relation that VOD increases as OB approaches to zero. The values of VOD calculated with the use of these equations for some explosives are given in the literature [75] and deviations between the calculated and experimental values are in the range of 0.46-4.0%. 

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