Property estimation methods

Theoretical approaches to molecular structure design require accurate estimates of physical and transport properties. These are derived commonly iiom the principles of thermodynamics and transport phenomena, and using molecular simulations. Since the literature abounds with estimation methods, reference books and handbooks are particularly useful sources. One of the most widely used. Properties of Gases and Liquids (Poling et al., 2001), provides an excellent collection of estimation methods and data for chemical mixtures in the vapor and liquid phases. For polymers. Properties of Polymers (van Krevelen, 1990) provides a collection of group-contribution methods and data for a host of polymer properties. 

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W. J. Lyman, W. F. Reehl, D. H. Rosenblatt, Handbook of Chemical Property Estimation Methods American Chemical Society, Washington (1990). 

Heat Capacity. The multiple property estimation methods for constant pressure ideal-gas heat capacities cover a broad range of organic compounds (188,216,217). Joback s method (188) is the easiest to use however, usage of all these methods has been recommended only over the range 280—1100 K (7). An accurate method for ideal-gas heat capacities (constant pressure), limited to hydrocarbons, has been presented (218) that involves a fit of seven variables, and includes steric, ring, branching, alkene, and even allene corrections. 

Hctivity Coefficients. Most activity coefficient property estimation methods are generally appHcable only to pure substances. Methods for properties of multicomponent systems are more complex and parameter fits usually rely on less experimental data. The primary group contribution methods of activity coefficient estimation are ASOG and UNIEAC. Of the two, UNIEAC has been fit to more combinations of groups and therefore can be appHed to a wider variety of compounds. Both methods are restricted to organic compounds and water. 

LymanWJ. 1990. Adsorption coefficient for soils and sediment. In Handbook of chemical property estimation methods. Environmental behavior of organic compounds. Lyman WJ, Reehl WE, Rosenblatt DH, eds. Washington, DC American Chemical Society. ... 

Lyman WJ, Reehl WF, Rosenblatt DH. 1982. Handbook of Chemical Property Estimation Methods Environmental behavior of organic compounds. New York McGraw-Hill Book Company, 1-1 to 1-2. 

Scow, K.M., Rate of biodegradation, in Handbook of Chemical Property Estimation Methods Environmental Behavior of Organic Compounds, Lyman, W. J., Reehl, W.F., and Rosenblatt, D.H., Eds., McGraw-Hill, New York, 1982, pp. 9-1-9-85. 

Lyman, W. et al. (1982). Chemical property estimation methods. McGraw-Hill Book Company, New York, NY. 

Boethling RS, Mackay D (2000) Handbook of property estimation methods for chemicals environmental and health science. Lewis Publishers, Boca Raton London New York Washington D.C. 

Boethling, R.S., Mackay, D. Eds. (2000) Handbook of Property Estimation Methods Environmental and Health Sciences. CRC Press, Boca Raton, FL. 

Thomas RG. 1982. Volatilization from water. In Lyman WJ, et al. ed. Handbook of chemical property estimation methods Environmental behavior of organic compounds. New York, NY McGraw-Hill Book Co., 15-16. 

F. Van Zeggeten and S. H. Storey, The Computation of Chemical Equilibria, Cambridge University Press, Cambridge, UK, 1970 W. R. Smith and R. W. Missen, Chemical Reaction Equilibrium Analysis Theory and Algorithms, Wiley-Interscience, New York, 1982 W. J. Lyman, W. F. Reehl, and D. H. Rosenblatt, eds.. Handbook of Chemical Property Estimation Methods, McGraw-HiU, New York, 1982 C. M. Wal and S. G. Hutchison, J. Chem. Educ. 66, 546 (1989) F. G. Heherich, Chemical Engineering Education, 1989. 

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