Industrial Chemical Calculations

Another series was subsequently launched by John Wiley Sons, who also assembled a distinguished advisory board (Fig. 9), theirs consisting of Tom Chilton and his visionary subordinate, Tom Drew, from Du Pont, Donald B. Keyes of the University of Illinois, Kenneth M. Watson of Universal Oil Products near Chicago, and Olaf A. Hougen of the University of Wisconsin. The latter two authored in 1931 a salutary text on Industrial Chemical Calculations, precursor of their pivotal three volumes on Chemical Process Principles. Hougen and Watson held that process problems are primarily chemical and physicochemical in nature, whereas unit-operation problems are for the most part physical [46]. (Incidentally, Wiley Sons did not claim for their series even the second edition of Hitchcock and Robinson s book, which they published.)... 

The Advisory Board is listed in the frontispiece of Olaf A. Hougen and Kenneth M. Watson, Industrial Chemical Calculations The Application of Physico-Chemical Principles and Data to Problems of Industry, Wiley, New York, 1931. Their later three volumes are Chemical Process Principles. Part One Material and Energy Balances, 1943 Part Two Thermodynamics, 1947 and Part Three Kinetics and Catalysis, 1947, all published by Wiley. 

Electrolysis of concentrated aqueous sodium chloride solution (called brine) yields aqueous sodium hydroxide, hydrogen gas, and chlorine gas— three important industrial chemicals. Calculate the mass of chlorine that can be produced by electrolysis of 50.0 kg of sodium chloride in concentrated aqueous solution ... 

Ind. Eng. Chem.9 1923, 15, 592 Calingaert and Davis, ibid., 1925,17, 1287 Hougen and Watson, Industrial Chemical Calculations, 1931, 95 Wheeler, Phil. Mag., 1931, 11, 441 Germann and Knight, Line Co-ordinate Charts for Vapor Pressure-Temperature Data, Boulder, Colorado, 1934 (b.p. corrections for pressure) Ind. Eng. Chem., 1934, 26, 467 Lippincott and Lyman, ibid., 1946, 38, 320 Dreisbach and Schrader, ibid., 1949, 41, 2879. 

Physical and other factors used by American industry meant for risk calculation of industrial chemical installations. 

Fromherz, H, Physico Chemical Calculations in Science and Industry, Butterworths, Newton, MA, 1964. 

Phosphoric acid, H3PO4, is one of the world s most important industrial chemicals. It is mainly used to manufacture phosphate fertilizers. It is also the ingredient that gives cola drinks their tart, biting taste. Calculate the pH, [H2PO4-], and [HP04 ] of a 3.5 mol/L aqueous solution of phosphoric acid. 

Table II. Interpretations of 8 principal components calculated from 90 variables based on molecular connectivity indices for 19,972 industrial chemicals. 

Public concern about industrial chemical exposures might also be misguided. The EPA typically uses mathematical dispersion models to calculate human exposure to chemicals released into the air by major stationary sources like factories and power plants. There is little evidence that the models are predictive. In one experiment, a tracer gas was released from the Alaska pipeline terminus at Valdez. Actual exposure, as measured by personal exposure badges, was compared with the predictions of the EPA dispersion model. The statistical correlation between them was near zero (— 0.01), meaning the predictions were worthless (Wallace 1993, 137-38). 

Persistence in the food chain. This is clearly a key factor as this reflects the ease with which chemicals are taken up from air and soil by plants and animals and thus the potential for bioaccumulation. However, there is very little known about it for most industrial chemicals and by-products, although the bioaccumulation factor can be measured experimentally or calculated using mathematical modelling. 

FLUID FLOW ANALYSIS CALCULATION Industrial Chemical Process Engineering Design Toolkit Chapter Six Run Program J... 

The state of the art of the mathematical, numerical, statistical, optimizing, and processing methods available nowadays for solving problems in chemical kinetics allows the mechanistic approach to reach its full potential in two directions (i) to contribute to the elucidation of the mechanisms of complex reactions and to the determination of the kinetic parameters of elementary processes (ii) to permit the design of, calculations on, the optimization of and control of an industrial chemical reactor from the results of a previous mechanistic study. This calls for two requirements (i) to improve the numerical and processing methods (some directions of research have been indicated above) (ii) to improve the data bases of fundamental kinetic parameters as well as our understanding of general reaction mechanisms. 

A very high stereoselectivity was observed in the reduction of 4-tert-butylcyclohexanone to the m-alcohol (> 95%), which is the industrially relevant product. The observed high selectivity to the thermodynamically unfavorable cis-alcohol was explained by a restricted transition-state for the formation of the trans-alcohol within the pores of the zeolites (Scheme 5). This reaction was found not only to be catalysed by Al-Beta, van der Waal et al. reported the catalytic activity of aluminum-free zeolite titanium beta (Ti-Beta) in the same reaction.74 Again, a very high selectivity to the cis-alcohol was observed indicating similar steric restrictions on the mechanism. Kinetically restricted product distributions were also reported for the 2-,3- and 4-methylcyclohexanone the cis, trans- and ds-isomers being the major products, respectively. In this case the tetrahedrally coordinated Ti-atom was assumed to behave as the Lewis acid metal center. Recent quantum-chemical calculations on zeolite TS-1 and Ti-Beta confirm the higher Lewis acidic nature of the latter one.75... 

Example 5-1 Calculate the concentration of DOC of an aqueous solution that contains 79.5 mg of 2,4-dichlorophenol (2,4-DCP). 2,4-DCP is a water-soluble industrial chemical of environmental relevance. 

For chemicals such as food additives, food contaminants, and industrial chemicals the threshold, that is the dose at which toxic effects become apparent, is determined from the dose-response graph and used in the risk assessment process. The threshold value is used, together with safety factors, to determine the acceptable daily intake (ADI) of a food additive, or the tolerable daily intake (TDI) of a food contaminant, or the threshold limit value (TLV in the USA, or maximum exposure limit (MEL) in the UK), for an industrial chemical (see box for calculation). For a drug, information about the dose in animals below which there are no adverse effects will be necessary before human volunteers can be exposed in clinical trials. More extensive safety evaluation is carried out for drugs than for... 

Using the industrial air pollution reports (toxic chemical air releases) of industries, EPA calculates a health risk score for each square kilometer of the United States. The health risk or probability that exposure to that particular air mass will induce illness is defined as the hazard multiplied by the exposure. 13 ... 

Nitric acid, a very important industrial chemical, is made by dissolving the gas nitrogen dioxide, NO2, in water. Calculate the density of NO2 gas, in g/L, at 1.24 atm and 50.°C. 

Quantum chemical calculations have long been used in the chemical process industry as a method of computing ideal gas thermodynamic and spectroscopic properties, analyzing reaction pathways, and the calculation of heats of formation and related properties. However, it is only recently, as a result of improvements in computational hardware and software, that accurate interaction energies can be computed that can be used directly or combined with molecular simulation to predict the thermodynamic properties of nonideal systems of interest in the practice of chemical engineering. It is this application of quantum chemical calculations that is reviewed in this chapter. 

Industrial Chemicals by Faith, Keyes and Clark 2) is extremely valuable for its flow sheets with quantities, but no further references to the literature are given. Currently there is being published under the editorship of Kirk and Othmer (7) the Encyclopedia of Chemical Technology. This very excellent encyclopedia has numerous flow sheets, and occasionally these flow sheets or the adjacent text contain the data necessary to calculate unit consumption factors. It will be very helpful to have this encyclo-... 

Metal-catalyzed epoxidations are becoming important on the industrial scale, since the ability to use molecular oxygen as the terminal oxidant offers considerable operational and environmental benefits. The crucial feedstock propylene oxide 16 can be produced using molecular oxygen and a catalytic system of palladium(II) acetate and a peroxo-heteropoly compound in methanol <04CC582>. A discussion of some quantum chemical calculations with regard to the industrially relevant peroxometal epoxidation catalysts has recently appeared in the literature <04SCR645>. 

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