Property estimation software

Commercially available compilations of pure component characteristic physical property constants and temperature-dependent properties" for convenient use in process simulators have been developed by AlChE (DIPPR), DDBST, DECHEMA, NIST (TRC), and PPDS. They should be checked first before estimating thermophysical properties. DDBST has developed a comprehensive pure component thermophysical property estimation software (Artist), where many of the methods discussed in this chapter are implemented. 

In a study by Andersson et al. [30], the possibilities to use quantitative structure-activity relationship (QSAR) models to predict physical chemical and ecotoxico-logical properties of approximately 200 different plastic additives have been assessed. Physical chemical properties were predicted with the U.S. Environmental Protection Agency Estimation Program Interface (EPI) Suite, Version 3.20. Aquatic ecotoxicity data were calculated by QSAR models in the Toxicity Estimation Software Tool (T.E.S.T.), version 3.3, from U.S. Environmental Protection Agency, as described by Rahmberg et al. [31]. To evaluate the applicability of the QSAR-based characterization factors, they were compared to experiment-based characterization factors for the same substances taken from the USEtox organics database [32], This was done for 39 plastic additives for which experiment-based characterization factors were already available. 

SMART (Solvent Measurement, Assessment, and Revamping Tool) is a software program that allows assessment of solvents used for batch processing based on both empirical data and property estimation methods (Modi et al., 1996). This system includes a new conjugation based method for the estimation of reaction rates in solution, which is based on the concept that the absolute reaction rate coefficient can be obtained from a function dependent on the change in molecular charge distribution between reactants and activated complex (Sherman et al., 1998). Table 9.2 provides a list of solvent substitution resources available on the World Wide Web. 

We again consider the distillation unit introduced in Example 1, updated with temperature information for each of the streams, including some that were previously considered to be internal to the system box. The temperatures have been estimated using a physical property estimation system. There are a number of such computer-based tools and most simulation software systems will include property estimation methods. Figure 3 shows these temperatures as well as the results obtained in the mass balance step above. As more streams are included in this diagram, we have new unknowns related to flow rates. Specifically, we now have the vapour stream, V, from the top of the column to the condenser and the liquid reflux stream, L, from the condenser back into the column. The relationship between the liquid reflux stream back into the column and the actual distillate product stream (D) is given by the reflux ratio ... 

COADE/Chemstations, Inc. provides PREDICT and IS1 Software offers ChemSmart for property estimation on personal computers. 

Molecular Simulations Molecular simulations are useful for predicting properties of bulk fluids and solids. Molecular dynamics (MD) simulations solve Newton s equations of motion for a small number (on the order of 10 ) of molecules to obtain the time evolution of the system. MD methods can be used for equilibrium and transport properties. Monte Carlo (MC) simulations use a model for the potential energy between molecules to simulate configurations of the molecules in proportion to their probability of occurrence. Statistical averages of MC configurations are useful for equilibrium properties, particularly for saturated densities, vapor pressures, etc. Property estimations using molecular simulation techniques are not illustrated in the remainder of this section as commercial software implementations are not generally available at this time. 

The RMG software, the rate and thermo estimation databases, and the GUI for reading and modifying the functional group tree databases are all available as open-source software at http //web.mit.edu/greengp/. It is hoped that experts in all branches of chemical kinetics will contribute to improving and extending the rate and molecular property estimates used by RMG. 

The units used for Vx in Eq. (1.8) are cm. mol VlOO, and therefore R2 is given in cm. mol / 10. The use of Eq. (1.8) to calculate the excess molar refraction is straightforward for liquids but even for solids refractive index values are easily estimated using available software for molecular property estimations. In addition, R2, like the molar refraction, is almost an additive quantity, and values for solids can be estimated through addition of fragments with known R2 values [45,63-65]. 

Estimation of molecular properties, such as pK solubility, and viscosity. MicroQSAR for property estimation, including environmental partitioning and toxicity risk assessment, and statistical analysis. LOGKOW database with partition coefficients and other data for 14,000 organic compounds. PCs (DOS). TDS Numerica on-line databases and software tools for chemistry, toxicology, and environmental sciences. 

The needed thermochemistry for many thousands of molecules is available from standard sources such as the JANAF tables. " Polynomial fits of this data in the form required by our kinetics software are also available. However, experimental thermochemical data is often lacking for many of the intermediate species that should be included in a detailed kinetics mechanism. Standard methods have been developed for estimating these properties, discussed in detail by Benson. ... 

A major objective in developing these risk estimation procedures was to provide a method capable of evaluating hundreds of properties in several communities within the DOE Uranium Mill Tailings Remedial Action Program in a timely manner. Therefore, we chose a calculation scheme that could be performed using commercially available database software (dBASE II, a trademark of Ashton-Tate, Culver City, CA), but that at the same time would be flexible enough that assessments for other contaminants could be readily incorporated. 

PhC properties most investigated by scientists to date are their water solubility (s, mg/mL), volatility (correlated to the Henry constant H) (pg m atr/pg m wastewater), biodegradability (correlated to pseudo-first-order degradation constant bioi L gSS d ), acid dissociation constant K, distribution and sorption (through the sludge-water distribution coefficient K, expressed in L gSS or the octanol-water partition coefficient Kg ). The main focus has been to find any correlations between these parameters and to determine PhC removal rates during the different treatment steps. Thus, different properties have been quantified for many compounds, and software, such as EPl Suite 4.00 [54], consenting their estimation, is available. 

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