logK-files
logK-files contain stoichiometry for the reactions and their
logK° values.
These files are plain text files
and may be written with a text editor. The logK-files may also be created
or maintained with a spread-sheet program (like Excel), wich may also be
used to sort the database lines alfabetically, etc.
logK-file names must have one of the following extensions:
txt, skv, or
csv.
Format for the "logK-files":
Each file may have any number of lines. Each line must contain:
- Name of the reaction product
- logK°, overall equilibrium constant of formation at 25°C.
How to get equilibrium constants
- ΔH°, enthalpy change for the reaction (kJ/mol).
How to get thermodynamic data
- ΔCp°, heat capacity change for the reaction (J/mol)
- The stoichiometry of the reaction is given as 6 component names and their corresponding
coefficients
- Number of H+ ions (protons) involved in the
reaction (can be negative)
- A (short) text describing the reference(s) for the data
The data is separated by either commas (,) or semicolons (;).
Examples:
CuCl2-;5.62;-17.67;169;Cu+;1;;;Cl-;2;;;;;;;0;2000Pu/Ta
CaCO3(c);8.48;9.62;;Ca 2+;1;;;CO3 2-;1;;;;;;;0;Wateq4F / calcite
Comments: lines starting with a slash (/) are considered
comments and discarded. Comments may also be added after the reference description:
a slash (/) preceeded by either a space, a comma or a semicolon
indicates the beginning of the comment (see second line in the examples above).
How to enter names and numbers in databases
Special Cases and Examples: