1. Recent developments in software related to stability constants determinations
Peter Gans
07/12/2018
Recent developments ...

2. Overview Hyperquad: potentiometric and/or spectrophotometric data
pHab: spectrophotometric data at given pH
HypNMR: chemical shift data
HypDH: calorimetric data
HySS: speciation and simulation
Stability constants CD
Other software (L.D. Pettit)
07/12/2018
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3. Hyperquad
Developed in close collaboration with Antonio Sabatini and Alberto Vacca
5th generation program: Miniquad – Superquad – Hyperquad (DOS) – Hyperquad (Windows)
Objective: to provide a reliable and fast means to derive stability constants from experimental data.
07/12/2018
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4. Facilities More than one electrode
Simultaneous treatment of potentiometric and spectrophotometric data
Oxygen complexes
Redox electrode data
07/12/2018
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5. New features Greater interactivity New scale options New output viewer
New update facility
Calculation of stepwise constants
Data in free format
New Help file (HTML)
Improved data import routines
07/12/2018
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6. Hyperquad - Windows
07/12/2018
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7. Output viewer
07/12/2018
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8. pHab Treats potentiometric and spectrophotometric data together
Uses [H+] (pH) from measurements rather than by calculation from TH as in Hyperquad
Intended to facilitate model selection
07/12/2018
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9. pHab example
07/12/2018
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10. HypNMR Exchange-averaged chemical shifts used as data
New data import wizard
New display options
New sample data sets
07/12/2018
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11. Dimerisation Data by S. Roelens, University of Florence
To be published
07/12/2018
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12. Host-guest interactions
Three views of the data (S. Roelens)
07/12/2018
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13. HySS Code thoroughly revised Improved interactivity
New module for apparent constants
07/12/2018
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14. Interactivity
07/12/2018
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15. Apparent constants
07/12/2018
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16. Redox equilibria Oxidation of ammonia by chloramine
Under investigation by T. Fyles, University of Victoria, B.C.
The reagents are specified as NH3, ClO-, Cl- and H+
The species Cl2 is supposed to be a complex formed in the reaction
ClO- + Cl- +2H+  Cl2 (species 0112)
Similarly chloramine is formed in the redox reaction
NH3 + ClO- + H+  NH2Cl + H2O (species(1101)
Equilibrium constants can be derived from standard redox potentials. HySS can calculate the species distribution!
07/12/2018
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17. Chloramines
07/12/2018
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18. HypDH
A program to derive both stability constants and standard reaction enthalpies from calorimetric (titration) data
Released in preliminary form to selected colleagues, but no new results as yet.
07/12/2018
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19. Stability constants CD
A monograph on stability constants, their determination and uses in the form of an interactive CD
Text, index, bibliography connected by links
Includes:
Mini-database – a subset of SC-database
20 Excel spreadsheets with simple calculations
10 Soleq tutorials
Utility programs: HySS, SIT, GLEE, titration simulations
Available here at 33% discount price of $120 (GBP 66)
Details at:
07/12/2018
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20. Stability constants CD demonstration
Table of contents
Micro constants – exercise
Weak acid – speciation, spreadsheet
Challenge
Index
Zn2+ amalgam electrode – bibligraphy
07/12/2018
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21. Other software Stability Constants Database
21,500 references covering 8,600 ligands a metal ions in whatever oxidation state
pKa values for all ligands in the database
Continuously updated
For an upgrade write to
07/12/2018
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22. Ionic strength dependence
Ancillary program using SIT theory or Pitzer parameters
07/12/2018
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23. SIT
Freeware available at
07/12/2018
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24. Soleq Teaches principles of: Created through a joint venture by:
IUPAC Comm. V.5
Academic Software
Demonstrates applications in:
Environmental chemistry
Medicinal chemistry
Industrial chemistry
Analysis
Teaches principles of:
Solution equilibria
Redox reactions
Complex formation
Titrations
Precipitation
Features:
Speciation software
Buffer simulations
Titration simulations
Equilibrium database
07/12/2018
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25. Soleq: a unique, interactive, learning resource
A first in Chemistry
A first in solution equilibria
A first in Environmental Chemistry
A joint venture project
Project partners: Academic Software and IUPAC
Principal writer: K.J. Powell
Principal programmer: L.D. Pettit
Demonstration downloads
07/12/2018
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