Thermodynamic databases INDEX

The other approach employs a geochemical computer model, such as PHREEQC (Parkhurst 1995 also Chap. 15) with an input of a complete seawater analysis. Such a model will then calculate the activity coefficients and the species distribution of the solution according to the complete analysis and the constants of the thermodynamic database used. These constants are well known with an accuracy which is usually better than the accuracy of most of our analyses at least for the major aquatic species. Together with the real constant of the solubility product a reliable saturation index (SI = log Q) is then calculated. The constants of solubility products are not accurately known for some minerals, but for calcite, and also for most other carbonates, these constants and their dependence on temperature and pressure are very well documented. 

Thermodynamic Database MALT for Windows. http //www.kagaku.com/malt/index.html... 

Preparation and transfer of queries for CAS database searches and capture of hits image display Internet connection to STN. Internet address stnc.cas.org (134,243.5.32). STN provides on-line access to many databases with chemical, physical, thermodynamic, toxicological, pharmaceutical, biomedical, and patent data. 12th Collective Index of Chemical Abstracts on CD-ROM. PCs and Macintosh. 

Matching to Tables 15.1 and 15.2 the saturation indices are demonstrated in Table 15.3, likewise calculated by applying the PHREEQC model (Parkhurst 1995 Parkhurst and Appelo 1999). Here, the majority of the saturation indices have been calculated on the basis of mineral phases, however, there are also gaseous phases denoted as COj(g) , Hj(g) , NHjlg) , O Cg) . The saturation index stands for the common logarithm of the respective partial pressure. The number of minerals and gases listed in Table 15.3 depends on the fact that calculations can only be performed after all the ions involved have been analyzed, and furthermore, provided that the database file of the program contains the appropriate thermodynamic data. 

NIST/ASME Steam Properties Database versiou 2.21 http //www.nist.gov/srd/nistlO.cfm (accessed November 10, 2010) (purchase required). Thermophysical properties include in the STEAM Database temperature, Helmholtz energy, thermodynamic derivatives, pressure, Gibbs energy, density, fugacity, thermal conductivity, volume, isothermal compressibility, viscosity, dielectric constant, enthalpy, volume expansivity, dielectric derivatives, internal energy, speed of sound, Debye-Hlickel slopes, entropy, Joule-Thomson coefficient, refractive index, heat capacity, surface tension. The STEAM database generates tables and plots of property values. Vapor-liquid-solid saturation calculations with either temperature or pressure specified are available. 

Thermodex An Index of Selected Thermodynamic and Physical Property Resources http // www.lib.utexas.edu/thermodex/ (accessedNovember 10,2011). ThermoDex from the Mallet Chemistry Library, University of Texas-Austin is a freely searchable index to printed and Web-based compilations of thermochemical and thermophysical data. The ThermoDex home page also provides a guide to Finding Thermodynamic Information/Where to Start, which lists some of the standard handbooks and proprietary databases that are not indexed as well as those that are indexed. Searches for compounds, or preferably compound types, linked to a specific physical property or properties, display a list of handbooks that may contain data of interest. Actual data values are not displayed. ThermoDex records include the book s title, a brief abstract defining the scope and arrangement, properties and types of compounds, etc. Web datasets include URL links. While based primarily on the holdings of UT-Austin s Mallet Chemistry Library, most of these resources will be available in most university and major industrial libraries. 

ThermoDex An Index of Selected Thermodynamic Data Handbooks http //ww w.lib.utexas. edu/thennodex/ (accessed September 30, 2010). Austin, TX Mallet Chemistry Library, University of Texas at Austin. This database contains records for selected printed and Web-based compilations of thennochemical and thermophysical data. Searching for properties linked to types of compounds will return lists of sources that may contain the data. 

The TRC THERMODYNAMIC TABLES Database contains the evaluated data published in the TRC Thermodynamic Tables - Hydrocarbons and Non-Hydrocarbons. The contents of this database are updated quarterly in conjunction with the publication of the hard-copy supplements. The database is accessible on-line through TRCTHERMO module on the STN international network. From 1994, a version of this database developed using B-tree index files will be available for IBM PC or compatible computers on a yearly lease basis with a subscription to the hard copy of the TRC Thermodynamic Tables. Multiple copies will be available with a single hard-copy subscription. Its features include search for compound by name, formula or CASRN, with flexible name and formula searching capabilities. Data for a selected series of compounds can be retrieved and saved to external files for later analysis. 

---