Chemicals Statistics

The combined quantum chemical statistical mechanical method QMSTAT was originally published in 1996 for Hartree-Fock (HF) quantum chemistry [20], This formulation has been applied in a number of studies, to which we will return in a later section. In 2006, an extension of QMSTAT was published with another quantum chemical method which enabled studies of excited states and multiconfigurational systems [21]. The two formulations have a lot in common and the discussion below applies to both formulations except when stated otherwise. 

The CombC approach implicitly or explicitly involves several types of modelling. Biological models are used for the biological testing chemical, statistical and chemometrical models are used for selecting compounds, and for relating the variation of the biological data to the variation of chemical structure. These models are employed even if we do not explicitly mention them. 

There are three major sources of chemical statistics United States Tariff Commission, for productions and sales statistics on organic chemicals and plastic materials Bureau of the Census, for production and shipments of inorganic chemicals and Bureau of Mines, for coal chemicals. Selected chemicals are reported on a monthly basis, while hundreds are covered annually. Other sources of chemical statistics are such agencies as the Alcohol Tax Unit, Tennessee Valley Authority, and Bureau of Labor Statistics. The publications of these agencies are discussed in this paper. 

Despite the complexity of the chemical industry and its problems of raw materials, diversified output, and marketing of products, there are numerous aids to management planning via government statistics. Chemical statistics is a broad subject, but this paper presents brief comments on the types of statistics made available to the industry by the major chemical statistics collection agencies. At the end of this paper, a representative listing of publications of these agencies is presented. 

The Bureau of Mines is a source of many chemical statistics. The monthly Coke and Coal Chemicals report, part of the bureau s Mineral Industry Surveys, contains, in addition to data on oven and beehive coke production, figures on production of ammonium sulfate, ammonia liquor, naphthalene, benzene, toluene, xylene, solvent naphtha, pyridine, crude coal tar, and cresote oil. Sales and end-of-month stock figures are also shown in the report. A useful feature of the report is the year-end supplement which gives year s totals by months. 

Government chemical statistics generally can be used to advantage by both large and small manufacturers. They form the base for analysis of trends and survey of markets without such a base, chemical market research would be much more difficult to accomplish and results much more open to question. 

Government officials and statistical personnel, responsible for collection, compilation, and publication of statistics, are as anxious to do an accurate and worth-while reporting job as the industry is desirous of having such help available to it. Chemical statistics... 

In programming chemical expansion and in studying supplies and requirements of chemicals, statistics are essential. Production statistics are obtainable through federal agencies, but data on plant capacities, uses, and raw material requirements are also necessary. Such data were developed by the Chemical Division of the National Production Authority on officially approved forms, which were sent to chemical producers. By the end of 1951,92 specific chemicals were surveyed, analysis of data is in progress regularly, and results of such analyses are put to immediate use by the various chemical specialists. 

HOFFHEINS AND COLTEN—CHEMICAL STATISTICS AND COMMERCE S CHEMICAL DIVISION... 

Use and interpretation of chemical statistics were basic to all these operations. 

Another major use of chemical statistics involved the handling of applications for certificates of necessity and loan applications. 

By using industry advisory committees and industry trained men, the Chemical Division was able to get help in intelligent interpretation and analysis of the chemical statistics it compiled. 

The Chemical and Rubber Division is still carrying on certain activities called for by the Defense Production Act. One of these relates to certificates of necessity and loan applications. This program calls for extensive use of chemical statistics, as noted above. 

Another activity relating to chemical statistics is the publication of end-use patterns of basic chemicals. Several of these have been issued, including benzene, toluene, sulfur, and sulfuric acid. New ones are planned and older ones are being updated. 

As noted above, the Chemical and Rubber Division is a secondary source of most chemical statistics data. It compiles and analyzes data collected by old-line government agencies. 

From a chemical marketer s viewpoint, the Chemical and Rubber Division serves well as a point in Government where information can be obtained as to the availability and location of chemical statistics issued by government agencies. 

Principal sources of statistics of interest to the chemical and chemical process industries are cited in the Chemical Statistics Directory. This publication was prepared by the Chemical and Rubber Division of the Commerce Department. The first edition of this appeared in 1947 and covered the year 1945. The second edition was printed in 1949 and covered the period 1946-47. No revised editions have appeared since that time. Copies of the first are available from the Superintendent of Documents, U. S. Government Printing Office, Washington 25, D. C., at 0.15. Copies of the second are available at the same address at a cost of 0.20. 

Another publication of unusual interest is the Chemical Statistics Directory, No. 2 (40) which provides an index to the chemical statistics available from government sources for the years 1946-1947. This report has not been revised as originally planned nevertheless, the sources listed are still mainly correct. 

Office of Domestic Commerce, Chemical Statistics Directory, No. 2, Washington, U. S. 

Somers KP, Simmie JM, Metcalfe WK, Curran HJ. The pyrolysis of 2-methylfuran a quanmm chemical, statistical rate theory and kinetic modeling study. Phys Chem Chem Phys. 2014 16 5349-5367. 

Let us compare the abilities of Equations (IV-4), (IV-5), and (IV-6) to approximate a relatively small number for N 601. The actual value is 8.32 x 10 Equation (IV-4) gives a value for 60 = 1.16 X 10 . Equation (IV-5) gives an even poorer approximation for 60 = 4.27 x 10 ". Equation (IV-6) gives a value for 60 = 8.31 x 10 . Cleariy, for an N value as small as 60, Equation (lV-6) gives the best results. As N gets much laigm, however, all three equations work better and better. In chemical statistics, where N usually represents the number of molecules in a macroscopic system, 10 , all equations reduce to Equation (IV-5). 

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