acid-base equilibrium calculations and charts
DESCRIPTION
the calculate of acid base eqilibriumTRANSCRIPT
Version 3.2.3 (for MS-ExcelTM, English)Freeware for educational and non-commercial use
Since 1992 (Turbo-Basic/DOS, Portuguese)
pH and Acid-Base Titration Curves:
Analysis and Simulation
Copyright © 1992 - 2007Prof. Ivano G. R. Gutz
Cite, bookmark for new releases and link to http://www2.iq.usp.br/docente/gutz/Curtipot_.html
Instituto de Química - Universidade de São Paulo, São Paulo, SP, Brazil
Head of the Chemistry Department of IQ-USP (2004-2006; 2006-2008)
Member of the Editorial Boards of Talanta and Electrochemistry Communications
Coordinator of the Chemistry Olympiad in Sâo Paulo (2 million high school students)
Fellow of IUPAC
Research interests:
CV, Publications, see: www2.iq.usp.br/docente/gutz
Dr. Ivano Gebhardt Rolf Gutz - Full Professor (since 1992)
This freeware is a courtesy of
» generation of curves with equally spaced data in pH or volume
» simulation of experimental random errors in pH and volume
» overlay of multiple simulated curves for comparison
Read the License first (place mouse on red dot at left); if you agree with all terms, you can use CurTiPot in educational and non-commercial applications
The Regression module becomes operational after activation of the Solver supplement; you can do this later
Regularly check for updated releases at the author’s site www2.iq.usp.br/docente/gutz (University of São Paulo, Brasil)
Experimental pH values are assumed free of calibration, junction potential and alkaline errors of the sensor (to be corrected previously for most accurate results)
The author reserves the right not to be responsible for the correctness, completeness, accuracy and bug-free operation of the freeware CurTiPot
Please report errors and incompatibilities of Curtipot (developed for Excel 9 and 10)
Read local instructions in comment boxes by placing the mouse on cells with red marks (like in Q2, Q13, Q15 and Q21 in this page);
Some features and uses of CurTiPot (hover on red mark at Q2 to read about the name and origins of the program)
• pH calculation of aqueous solutions (>30 species in equilibrium)
• Simulation of simple and complex acid-base titration curves - Virtual Titrator
• Data analysis of real and simulated curves
» Evaluation of curves by interpolation, smoothing and automatic endpoint detection
» determination of concentrations and refinement pKas by non-linear regression
• Distribution of species and protonation of bases vs. pH and vs. volume
Configure Microsoft Excel to medium security (Tools/Macro/Security/Security level/Medium), open the curtipot_.xls file and activate the macros
Ionic strength and activity coefficient corrections available in pH calc but not yet in other modules
Click on the pH_calc tab, at the botton of the page; If you are a high shool student and can't grasp all the stuff at once, look for the pH at the dark blue cell H21;
Click on Calculate pH; clear all concentrations and check the pH of water; test various solutions with one ore more species of the preloaded acid-base systems;
Switch to the preloaded Simulation of the titration of phosphoric acid; start clicking on the buttons at the left of the figure; change some concentrations afterwards;
Find endpoints of your real or simulated curves with Evaluation. There are buttons to load the last titration curve from Simulation;
Play and learn with the Distribution module; enjoy the Graphs before you advance to the less simple but more powerful Regression to fit concentrations and pKas;
Version 3.2.3 (for MS-ExcelTM, English)Freeware for educational and non-commercial use
Since 1992 (Turbo-Basic/DOS, Portuguese)
Applications
Installation
Limitations
Fast Start
pH and Acid-Base Titration Curves:
Analysis and Simulation
Cite, bookmark for new releases and link to http://www2.iq.usp.br/docente/gutz/Curtipot_.html
Save your data, settings and results in Curtipot_anyname.xls files to preserve the original software (optionally deleting unused spreadsheets, but not the this first one);
The software CurTiPot, version 1.0 for DOS (Disk Operating System, Microsoft), was created in 1991 in Turbo Basic and launched in 1992.
Version 2 appeared in 1992. It is not limited to volumetry, accepting data from titrations with coulometric generation of reactants.
Instituto de Química - Universidade de São Paulo, São Paulo, SP, Brazil
Head of the Chemistry Department of IQ-USP (2004-2006; 2006-2008)
Member of the Editorial Boards of Talanta and Electrochemistry Communications
Coordinator of the Chemistry Olympiad in Sâo Paulo (2 million high school students) Countless copies are downloaded from over one hundred software distribution sites
CurTiPot was written almost during weekends and holidays, in São Paulo and, sometimes, at the beach:
Version 3.0 for Excel is na evolution of the DOS version. A new Regression module is the highlight. It was released in 2006 (in Portuguese).
Version 3.1 was translated to English and launched in May 1st, 2006, in the site www2.iq.usp.br/docente/gutz/Curtipot_.html.
Interest in CurTiPot is growing: in November 2006, over 2000 copies were downloaded from the author's site.
Version 3.2, released in December 2006, includes a separate pH_cal module.
HistoryThis freeware is a courtesy of
» generation of curves with equally spaced data in pH or volume
» simulation of experimental random errors in pH and volume
» overlay of multiple simulated curves for comparison
Read the License first (place mouse on red dot at left); if you agree with all terms, you can use CurTiPot in educational and non-commercial applications
The Regression module becomes operational after activation of the Solver supplement; you can do this later
Regularly check for updated releases at the author’s site www2.iq.usp.br/docente/gutz (University of São Paulo, Brasil)
Experimental pH values are assumed free of calibration, junction potential and alkaline errors of the sensor (to be corrected previously for most accurate results)
The author reserves the right not to be responsible for the correctness, completeness, accuracy and bug-free operation of the freeware CurTiPot
Please report errors and incompatibilities of Curtipot (developed for Excel 9 and 10) Use the e-mail:
Read local instructions in comment boxes by placing the mouse on cells with red marks (like in Q2, Q13, Q15 and Q21 in this page);
Some features and uses of CurTiPot (hover on red mark at Q2 to read about the name and origins of the program)
pH calculation of aqueous solutions (>30 species in equilibrium)
of simple and complex acid-base titration curves - Virtual Titrator
Data analysis of real and simulated curves
Evaluation of curves by interpolation, smoothing and automatic endpoint detection
» determination of concentrations and refinement pKas by non-linear regression
of species and protonation of bases vs. pH and vs. volume
Configure Microsoft Excel to medium security (Tools/Macro/Security/Security level/Medium), open the curtipot_.xls file and activate the macros
Ionic strength and activity coefficient corrections available in pH calc but not yet in other modules
pH_calc tab, at the botton of the page; If you are a high shool student and can't grasp all the stuff at once, look for the pH at the dark blue cell H21;
Calculate pH; clear all concentrations and check the pH of water; test various solutions with one ore more species of the preloaded acid-base systems;
Switch to the preloaded Simulation of the titration of phosphoric acid; start clicking on the buttons at the left of the figure; change some concentrations afterwards;
Find endpoints of your real or simulated curves with Evaluation. There are buttons to load the last titration curve from Simulation;
Play and learn with the Distribution module; enjoy the Graphs before you advance to the less simple but more powerful Regression to fit concentrations and pKas;
Save your data, settings and results in Curtipot_anyname.xls files to preserve the original software (optionally deleting unused spreadsheets, but not the this first one);
The software CurTiPot, version 1.0 for DOS (Disk Operating System, Microsoft), was created in 1991 in Turbo Basic and launched in 1992.
Version 2 appeared in 1992. It is not limited to volumetry, accepting data from titrations with coulometric generation of reactants.
Countless copies are downloaded from over one hundred software distribution sites
CurTiPot was written almost during weekends and holidays, in São Paulo and, sometimes, at the beach:
Version 3.0 for Excel is na evolution of the DOS version. A new Regression module is the highlight. It was released in 2006 (in Portuguese).
Version 3.1 was translated to English and launched in May 1st, 2006, in the site www2.iq.usp.br/docente/gutz/Curtipot_.html.
CurTiPot is growing: in November 2006, over 2000 copies were downloaded from the author's site.
Version 3.2, released in December 2006, includes a separate pH_cal module.
Read the License first (place mouse on red dot at left); if you agree with all terms, you can use CurTiPot in educational and non-commercial applications
Regularly check for updated releases at the author’s site www2.iq.usp.br/docente/gutz (University of São Paulo, Brasil)
Experimental pH values are assumed free of calibration, junction potential and alkaline errors of the sensor (to be corrected previously for most accurate results)
The author reserves the right not to be responsible for the correctness, completeness, accuracy and bug-free operation of the freeware CurTiPot
Read local instructions in comment boxes by placing the mouse on cells with red marks (like in Q2, Q13, Q15 and Q21 in this page);
(hover on red mark at Q2 to read about the name and origins of the program)
to medium security (Tools/Macro/Security/Security level/Medium), open the curtipot_.xls file and activate the macros
If you are a high shool student and can't grasp all the stuff at once, look for the pH at the dark blue cell H21;
; clear all concentrations and check the pH of water; test various solutions with one ore more species of the preloaded acid-base systems;
of the titration of phosphoric acid; start clicking on the buttons at the left of the figure; change some concentrations afterwards;
. There are buttons to load the last titration curve from Simulation;
before you advance to the less simple but more powerful Regression to fit concentrations and pKas;
Save your data, settings and results in Curtipot_anyname.xls files to preserve the original software (optionally deleting unused spreadsheets, but not the this first one);
The software CurTiPot, version 1.0 for DOS (Disk Operating System, Microsoft), was created in 1991 in Turbo Basic and launched in 1992.
Version 2 appeared in 1992. It is not limited to volumetry, accepting data from titrations with coulometric generation of reactants.
CurTiPot was written almost during weekends and holidays, in São Paulo and, sometimes, at the beach:
module is the highlight. It was released in 2006 (in Portuguese).
www2.iq.usp.br/docente/gutz/Curtipot_.html.
0.1 pH Calculator Fill out concentration of ingredients; Enter; Click button B18.
EDTA HCl Acetic acid Citric acid Alanine
[B]
[HB] 0.061
0.039
0 0 0.1 0 0 0
0 0 0.139 0 0 0
0 0 -0.161 0 0 0
Electrolyte Na+ K+ Ca++ Cl- NO3- ClO4-
0.161
0.161 0 0 0 0 0
Charge Balance OK
Results at chemical equilibrium Correction of ionic strength effects
Ionic strength 0.2220 0.743 9.865E-08 pH
EDTA HCl Acetic acid Citric acid Alanine
[B] 1.221E-06
[HB] 6.100E-02
3.900E-02
4.018E-07
0.000E+00 0.000E+00 1.000E-01 0.000E+00 0.000E+00 0.000E+00
at pH = 7.006 and p[H] =
EDTA HCl Acetic acid Citric acid Alanine
% B 0.53 100.00 0.00 99.58 94.73 0.19
% HB 96.69 0.00 61.00 0.42 5.26 99.81
2.78 39.00 0.01 0.00
0.00 0.00 0.00
0.00
0.00
0.00
Solution composition - reagents added, in mol/LAcid / Base protonation
Phosphoric acid
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
S[HiB]
S[H]
SziCi
Ci (mol/L)
ziCi
g H+ a H+
Equilibrium concentration of species, in mol/L
Acid / Base protonation
Phosphoric acid
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
S[HiB]
Species distribution (fractional composition, in %)
Acid / Base protonation
Phosphoric acid
% H2B
% H3B
% H4B
% H5B
% H6B
100.00 100.00 100.00 100.00 100.00 100.00
at pH = 7.006 and I =
EDTA HCl Acetic acid Citric acid Alanine
0.009 0.743 0.069 0.743 0.069 0.743
0.069 1.000 0.304 1.000 0.304 1.000
0.304 0.743 0.743 0.743
0.743 1.000 1.000
1.000
0.743
0.304
Electrolyte Na+ K+ Ca++ Cl- NO3- ClO4-
0.743 0.743 0.304 0.743 0.743 0.743
at pH = 7.006
Acid / Base EDTA HCl Acetic acid Citric acid Alanine
h 1.022 0.000 1.390 0.004 0.053 0.998
% S[HiB]
Activity coefficient (g) of species
Acid / Base protonation
Phosphoric acid
g B
g HB
g H2B
g H3B
g H4B
g H5B
g H6B
gi
Average protonation (h) of (conjugated) basesPhosphoric
acid
read comment
Fill out concentration of ingredients; Enter; Click button B18. Change freely or load values from the database
Acid / Base EDTA HCl Acetic acid
Charge of B -4 -1 -3 -1
10.170 -7.000 12.350 4.757
6.110 7.199
2.680 2.1480
2.000
1.500
SS 0.000
0 1.000E-01 Electrolyte Cl-
0 1.390E-01 Ion charge 1 1 2 -1
0 -0.161 pKw 13.997
- Davies equation parameters Color coding
for activity coefficient estimation D o n o t c h a n g e
0 0.161 A 0.509 C h a n g e c r i t e r i o u s l y
0 b 0.300 Fill out, change or leave blank
7.006 pOH 6.991 p[H] 6.877 p[OH] 6.862
Stepwise apparent constants recalculated for I = 0.22200
Acid / Base EDTA HCl Acetic acid
1.79E-07 Charge of B -4 -1 -3 -1
9.137 -7.258 11.575 4.499
5.335 6.683
1.37E-07 2.164 1.8898
1.742
1.500
SS 0.258
0.000E+00 1.000E-01 pK'w 13.739
6.877
0.10
85.77
14.14
pKas of acids HiB (in inverted order) or pKw-pKb of bases B
Carbonic acid
Phosphoric acid
pKan = logKp1
pKan-1 = logKp2
pKan-2 = logKp3
pKan-3 = logKp4
pKan-4 = logKp5
pKan-5 = logKp6
Na+ K+ Ca++
'-log of ion activities '-log of ion concentrations
Carbonic acid
[H+]Phosphoric
acid
pK'an = logK'p1
[OH-] pK'an-1 = logK'p2
pK'an-2 = logK'p3
pK'an-3 = logK'p4
pK'an-4 = logK'p5
pK'an-5 = logK'p6
Carbonic acid
100.00
0.2220
0.304
0.743
1.000
-
1.140
Carbonic acid
Carbonic acid
pKa(n) = -log Kd(HB-->B) = log Kp(1)
Citric acid Alanine Acid / Base EDTA HCl
-3 -1 -2 Charge of B -4 -1 -3
6.396 9.867 10.329 1.48E+10 1.00E-07 2.24E+12
4.761 2.348 6.352 1.91E+16 3.54E+19
3.1280 9.12E+18 4.98E+21
9.12E+20
2.88E+22
2.88E+22
- Kw 1.01E-14
-1 -1
D o n o t c h a n g e
C h a n g e c r i t e r i o u s l y
Fill out, change or leave blank
No ion-ion interaction corrections (unity activity coefficients)
"pH" 7.393 "pOH" 6.604
Overall apparent protonation constants recalculated for I =
Citric acid Alanine Acid / Base EDTA HCl
-3 -1 -2 Charge of B -4 -1 -3
5.621 9.609 9.813 1.37E+09 5.52E-08 3.76E+11
4.245 2.348 6.094 2.97E+14 1.81E+18
2.8698 4.32E+16 1.40E+20
2.39E+18
7.54E+19
1.37E+20
K'w 1.82E-14
Overall protonation constants = bp = SKp (calculated by the program)
Carbonic acid
Phosphoric acid
bp1
bp2
bp3
bp4
bp5
bp6
NO3- ClO4
-
Carbonic acid
Phosphoric acid
b'p1
b'p2
b'p3
b'p4
b'p5
b'p6
Acetic acid Citric acid Alanine
-1 -3 -1 -2
5.71E+04 2.49E+06 7.36E+09 2.13E+10
1.44E+11 1.64E+12 4.80E+16
1.93E+14
Overall apparent protonation constants recalculated for I = 0.22200
Acetic acid Citric acid Alanine
-1 -3 -1 -2
3.15E+04 4.18E+05 4.06E+09 6.49E+09
7.34E+09 9.05E+11 8.06E+15
5.44E+12
(calculated by the program)
Carbonic acid
Carbonic acid
Virtual Titrator – Simulation of curves
Titrand EDTA HCl Acetic acid Citric acid
[B]
[HB]
0.05
0 0 0.05 0 0 0
0 0 0.15 0 0 0
Titrant Strong ac. Strong base Carbonic acid
[B] 0.1 Titrand Water
[HB] Dispensed addedSS 20 0
0 0.1 0 1.00E-01 Titrant max.
0 0 0 0.00E+00 50.00 50
Initial "pH" 1.806
Data ID on curves
Copying curves
Resizing axis
Other graphics
Data analysis
Vadd "pH" Vadd "pH" [H] CHtot = Dill. ratio
(mL) simulated CHcalc
0.000 1.806 1.563E-02 1.500E-01 1.000E+002.157 2.020 9.540E-03 1.354E-01 9.026E-014.096 2.235 5.822E-03 1.245E-01 8.300E-015.754 2.449 3.553E-03 1.165E-01 7.766E-01
Sample (titrand) and standard (titrant) composition (concentrations in mol/L)Phosphoric
acidL-Glutamic
acid
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
S[HiB]S[H]
Volumes of titrand and titrant (in mL)
[H2B]
S[B] Nº of titrant additions
S[H]
with "error" (do not use)
simulated with "error"
Titrand (sample)
0.0 10.0 20.0 30.0 40.0 50.0 60.00.0
2.0
4.0
6.0
8.0
10.0
12.0
14.0 Titrations of hydrochloric, phosphoric and glutamic acids (20 mL, 0.05 mol/L, with NaOH 0.1 mol/L)
Volume of titrant (mL)
p[H
]
7.077 2.664 2.168E-03 1.108E-01 7.386E-018.061 2.878 1.323E-03 1.069E-01 7.127E-018.749 3.093 8.073E-04 1.044E-01 6.957E-019.210 3.307 4.927E-04 1.027E-01 6.847E-019.508 3.522 3.006E-04 1.017E-01 6.778E-019.697 3.736 1.835E-04 1.010E-01 6.735E-019.817 3.951 1.120E-04 1.006E-01 6.708E-019.894 4.165 6.832E-05 1.004E-01 6.690E-019.944 4.380 4.169E-05 1.002E-01 6.679E-019.982 4.594 2.544E-05 1.001E-01 6.671E-01
10.014 4.809 1.553E-05 9.995E-02 6.664E-0110.050 5.023 9.474E-06 9.983E-02 6.656E-0110.098 5.238 5.781E-06 9.967E-02 6.645E-0110.170 5.452 3.528E-06 9.944E-02 6.629E-0110.282 5.667 2.153E-06 9.907E-02 6.605E-0110.457 5.881 1.314E-06 9.850E-02 6.567E-0110.730 6.096 8.017E-07 9.763E-02 6.508E-0111.144 6.310 4.892E-07 9.633E-02 6.422E-0111.748 6.525 2.985E-07 9.450E-02 6.300E-0112.577 6.739 1.822E-07 9.209E-02 6.139E-0113.626 6.954 1.112E-07 8.922E-02 5.948E-0114.824 7.168 6.784E-08 8.615E-02 5.743E-0116.044 7.383 4.140E-08 8.323E-02 5.549E-0117.146 7.598 2.526E-08 8.076E-02 5.384E-0118.041 7.812 1.542E-08 7.886E-02 5.258E-0118.706 8.027 9.408E-09 7.751E-02 5.167E-0119.169 8.241 5.741E-09 7.659E-02 5.106E-0119.478 8.456 3.503E-09 7.599E-02 5.066E-0119.677 8.670 2.138E-09 7.561E-02 5.041E-0119.804 8.885 1.305E-09 7.537E-02 5.025E-0119.886 9.099 7.961E-10 7.521E-02 5.014E-0119.941 9.314 4.858E-10 7.511E-02 5.007E-0119.982 9.528 2.965E-10 7.503E-02 5.002E-0120.018 9.743 1.809E-10 7.497E-02 4.998E-0120.059 9.957 1.104E-10 7.489E-02 4.993E-0120.115 10.172 6.737E-11 7.478E-02 4.986E-0120.200 10.386 4.111E-11 7.463E-02 4.975E-0120.333 10.601 2.509E-11 7.438E-02 4.959E-0120.548 10.815 1.531E-11 7.399E-02 4.932E-0120.896 11.030 9.342E-12 7.336E-02 4.890E-0121.459 11.244 5.701E-12 7.236E-02 4.824E-0122.365 11.459 3.479E-12 7.081E-02 4.721E-0123.818 11.673 2.123E-12 6.846E-02 4.564E-0126.155 11.888 1.296E-12 6.500E-02 4.333E-0129.983 12.102 7.906E-13 6.002E-02 4.001E-0136.644 12.317 4.824E-13 5.296E-02 3.531E-0150.000 12.531 2.944E-13 4.286E-02 2.857E-01
read comment
Titrand
EDTA HCl
Charge of B -4 -1 -3
10.170 -7.000 12.350
6.110 7.199
2.680 2.1480
2.000
1.500SS 0.000
0 5.000E-02 pKw 13.997
0 1.500E-01
Change the pKas freely or load values from the database
Sum
(initial vol.)
20.00 Titration speed D o n o t c h a n g e
S pH= 0.000 Slower 0 C h a n g e c r i t e r i o u s l y
S Vol= 0.000 Faster delay (s) Fill out, change or leave blank
Dill. ratio h1 h2 h3 h4 h5
EDTA HCl Acetic acid Citric acid
0.000E+00 2.68739.735E-02 2.57291.700E-01 2.45012.234E-01 2.3331
pKas of acids HiB (inverted order) or pKw-pKb of bases B
Carbonic acid
Acid / BaseName
Phosphoric acid
pKan = logKp1
pKan-1 = logKp2
pKan-2 = logKp3
pKan-3 = logKp4
pKan-4 = logKp5
pKan-5 = logKp6
of titrand and titrant (in mL)
Dispersion simulationNº of titrant additions
Titrant (buret)
Phosphoric acid
0.0 10.0 20.0 30.0 40.0 50.0 60.00.0
2.0
4.0
6.0
8.0
10.0
12.0
14.0 Titrations of hydrochloric, phosphoric and glutamic acids (20 mL, 0.05 mol/L, with NaOH 0.1 mol/L)
Volume of titrant (mL)
p[H
]
2.614E-01 2.23362.873E-01 2.15683.043E-01 2.10193.153E-01 2.06473.222E-01 2.04033.265E-01 2.02483.292E-01 2.01493.310E-01 2.00863.321E-01 2.00433.329E-01 2.00113.336E-01 1.99813.344E-01 1.99473.355E-01 1.99003.371E-01 1.98293.395E-01 1.97183.433E-01 1.95433.492E-01 1.92703.578E-01 1.88563.700E-01 1.82523.861E-01 1.74234.052E-01 1.63744.257E-01 1.51764.451E-01 1.39564.616E-01 1.28544.742E-01 1.19604.833E-01 1.12954.894E-01 1.08314.934E-01 1.05244.959E-01 1.03254.975E-01 1.01994.986E-01 1.01194.993E-01 1.00674.998E-01 1.00325.002E-01 1.00045.007E-01 0.99775.014E-01 0.99455.025E-01 0.98995.041E-01 0.98295.068E-01 0.97195.110E-01 0.95455.176E-01 0.92745.279E-01 0.88635.436E-01 0.82625.667E-01 0.74365.999E-01 0.63906.469E-01 0.51927.143E-01 0.3973
Titrant
Acetic acid Citric acid Carbonic acid Strong Acid Strong Base
-1 -3 -2 -2 -1 -1
4.757 6.396 9.950 10.329 -6 15.742
4.761 4.420 6.352
3.1280 2.2300
Change the pKas freely or load values from the database Change carefully, if necessary
Color coding
D o n o t c h a n g e
C h a n g e c r i t e r i o u s l y
Fill out, change or leave blank
h6 h7 h1 titrant h2 titrant h3 titrant
Carbonic acid Strong Acid Strong Base Carbonic ac.
1.00001.00001.00001.0000
or pKw-pKb of bases B
L-Glutamic acid
L-Glutamic acid
0.0 10.0 20.0 30.0 40.0 50.0 60.00.0
2.0
4.0
6.0
8.0
10.0
12.0
14.0 Titrations of hydrochloric, phosphoric and glutamic acids (20 mL, 0.05 mol/L, with NaOH 0.1 mol/L)
Volume of titrant (mL)
p[H
]
1.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00000.99990.99990.99990.99980.99960.9994
Titrand
Carbonic ac. Acid / Base EDTA HCl Acetic acid
-2 Charge of B -4 -3 -2 -1
10.100 1.479E+10 1.000E-07 2.239E+12 5.715E+04
6.300 1.905E+16 3.540E+19
9.120E+18 4.977E+21
9.120E+20
2.884E+22
2.884E+22
Kw 1.007E-14
Change carefully, if necessary
Overall protonation constants = bp = SKp (calculated by the program)
Phosphoric acid
bp1
bp2
bp3
bp4
bp5
bp6
pKa(n) = -log Kd(HB-->B) = log Kp(1)
Titrant
Citric acid Carbonic acid Strong Acid Strong Base Carbonic ac.
0 -1 -2 -1 -1 -2
2.489E+06 8.913E+09 2.133E+10 1.000E-06 5.517E+15 1.259E+10
1.435E+11 2.344E+14 4.797E+16 2.512E+16
1.928E+14 3.981E+16
L-Glutamic acid
Retained curves, formelrly simulated
Vol pH Vol pH Vol pH Vol
1 1 2 2 3 3 4
0 1.838538 0 1.301032.049407 2.050888 3.165531 1.5301373.938869 2.263239 5.551868 1.7592455.618284 2.475589 7.205499 1.988352
7.032329 2.687939 8.285625 2.217468.170884 2.900289 8.964158 2.446567
9.08299 3.112639 9.380021 2.6756759.858687 3.32499 9.631052 2.90478210.60375 3.53734 9.781198 3.1338911.41871 3.74969 9.870507 3.36299712.37769 3.96204 9.923457 3.59210513.50223 4.174391 9.954788 3.82121214.74101 4.386741 9.973306 4.0503215.98032 4.599091 9.984243 4.27942717.09362 4.811441 9.990701 4.50853517.99712 5.023791 9.994512 4.73764218.67074 5.236142 9.996762 4.9667519.14162 5.448492 9.99809 5.19585719.45613 5.660842 9.998873 5.42496519.65993 5.873192 9.999336 5.65407219.78955 6.085542 9.99961 5.8831819.87128 6.297893 9.999772 6.11228719.92293 6.510243 9.99987 6.34139519.95629 6.722593 9.999931 6.57050219.97918 6.934943 9.999971 6.7996119.99705 7.147293 10 7.02871720.01421 7.359644 10.00004 7.257825
20.0348 7.571994 10.00008 7.48693220.06374 7.784344 10.00015 7.7160420.10787 7.996694 10.00026 7.94514720.17736 8.209045 10.00045 8.17425520.28762 8.421395 10.00076 8.40336220.46167 8.633745 10.00129 8.6324720.73226 8.846095 10.00218 8.861577
21.1421 9.058445 10.0037 9.09068521.7385 9.270796 10.00627 9.319792
22.55746 9.483146 10.01063 9.548923.59709 9.695496 10.01802 9.77800724.79377 9.907846 10.03054 10.0071126.02813 10.1202 10.0518 10.2362227.17152 10.33255 10.0879 10.4653328.14247 10.5449 10.14927 10.6944428.93161 10.75725 10.25386 10.9235429.59039 10.9696 10.43277 11.1526530.21046 11.18195 10.74088 11.3817630.91664 11.3943 11.27756 11.6108731.88401 11.60665 12.23125 11.8399733.38986 11.819 13.98773 12.0690835.93712 12.03135 17.44677 12.2981940.57981 12.2437 25.25432 12.5273
50 12.45605 50 12.7564
pH Vol pH Vol pH Vol pH Vol pH
4 5 5 6 6 7 7 8 8
Vol pH Vol pH Vol pH Vol pH Vol
9 9 10 10 11 11 12 12 13
pH
13
Degree of smoothing
(0 to 100%) 90
Interpolated points 100
Volume pH Interp. Vol. Fitted pH dpH/dV
0.000 2.201 0.0000 2.1986 0.0608 0.00002.498 2.392 0.5051 2.2297 0.0631 0.00464.617 2.697 1.0101 2.2631 0.0701 0.00926.278 2.878 1.5152 2.3013 0.0817 0.01387.499 3.054 2.0202 2.3464 0.0980 0.01848.354 3.207 2.5253 2.4010 0.1189 0.02238.934 3.462 3.0303 2.4660 0.1367 0.01299.318 3.631 3.5354 2.5375 0.1450 0.00369.569 3.790 4.0404 2.6108 0.1439 -0.00589.734 4.077 4.5455 2.6812 0.1333 -0.01519.844 4.162 5.0505 2.7447 0.1187 -0.01209.922 4.275 5.5556 2.8020 0.1092 -0.00689.984 4.759 6.0606 2.8559 0.1050 -0.0016
10.042 5.169 6.5657 2.9089 0.1058 0.002910.109 5.083 7.0707 2.9635 0.1108 0.007010.198 5.113 7.5758 3.0216 0.1211 0.025410.329 5.443 8.0808 3.0975 0.1962 0.123210.526 5.606 8.5859 3.2372 0.3810 0.268210.826 5.840 9.0909 3.5153 0.7595 0.507411.281 6.024 9.5960 4.0530 1.4053 0.697811.956 6.174 10.1010 4.8852 1.6911 -0.406212.930 6.377 10.6061 5.5927 1.0708 -0.648314.273 6.628 11.1111 5.9863 0.5300 -0.399516.015 6.820 11.6162 6.1745 0.2516 -0.173218.100 7.032 12.1212 6.2735 0.1661 -0.031920.372 7.268 12.6263 6.3520 0.1503 0.000422.606 7.433 13.1313 6.4305 0.1631 0.013124.592 7.652 13.6364 6.5147 0.1676 -0.004026.205 7.800 14.1414 6.5969 0.1549 -0.021127.423 7.972 14.6465 6.6691 0.1316 -0.020528.292 8.210 15.1515 6.7309 0.1144 -0.013528.888 8.339 15.6566 6.7859 0.1043 -0.006529.286 8.641 16.1616 6.8375 0.1010 -0.001229.548 8.756 16.6667 6.8883 0.1004 0.000029.721 8.943 17.1717 6.9391 0.1009 0.001129.837 9.366 17.6768 6.9904 0.1027 0.002329.919 9.456 18.1818 7.0430 0.1055 0.002729.984 9.778 18.6869 7.0967 0.1066 -0.000730.045 9.947 19.1919 7.1500 0.1042 -0.004130.117 9.873 19.6970 7.2013 0.0983 -0.007530.213 10.151 20.2020 7.2488 0.0891 -0.010930.354 10.421 20.7071 7.2909 0.0785 -0.008030.571 10.688 21.2121 7.3291 0.0735 -0.0019 How to change the axis of a curve30.907 10.880 21.7172 7.3662 0.0746 0.0042 How to copy/paste a curve31.430 11.062 22.2222 7.4055 0.0819 0.0102 Data ID on curves
Evaluation of Real and Simulated Titration Data by Derivatives with Interpolation
Interpolation and smoothing by cubic splines
d2pH/dV2
0.0000 10.0000 20.0000 30.0000 40.0000 50.0000 60.0000
-1.00
-0.50
0.00
0.50
1.00
1.50
2.00
smoothed data derivative 2nd derivative
Volume (mL)
dp
H/d
V0.0000 10.0000 20.0000 30.0000 40.0000 50.0000 60.0000
0.0000
2.0000
4.0000
6.0000
8.0000
10.0000
12.0000
14.0000rough data smoothed data
Volume (mL)p
H
32.243 11.134 22.7273 7.4500 0.0950 0.013333.501 11.428 23.2323 7.5008 0.1052 0.006935.430 11.597 23.7374 7.5551 0.1089 0.000538.375 11.822 24.2424 7.6097 0.1062 -0.005942.886 11.958 24.7475 7.6614 0.0977 -0.008250.000 12.199 25.2525 7.7092 0.0930 -0.0012
25.7576 7.7565 0.0953 0.005826.2626 7.8067 0.1047 0.012526.7677 7.8631 0.1197 0.017327.2727 7.9284 0.1396 0.022127.7778 8.0064 0.1771 0.062728.2828 8.1166 0.2686 0.118528.7879 8.3040 0.5180 0.378729.2929 8.6824 1.0185 0.603329.7980 9.3568 1.6264 0.386130.3030 10.1812 1.4747 -0.551630.8081 10.7658 0.8374 -0.587631.3131 11.0589 0.3674 -0.330231.8182 11.1804 0.1482 -0.118132.3232 11.2416 0.1239 0.040032.8283 11.3118 0.1493 0.010133.3333 11.3873 0.1444 -0.019833.8384 11.4535 0.1178 -0.024334.3434 11.5076 0.0974 -0.016134.8485 11.5533 0.0852 -0.008035.3535 11.5950 0.0813 0.000135.8586 11.6363 0.0818 -0.000336.3636 11.6774 0.0806 -0.002236.8687 11.7174 0.0775 -0.004137.3737 11.7553 0.0724 -0.006037.8788 11.7902 0.0654 -0.007938.3838 11.8210 0.0564 -0.009738.8889 11.8471 0.0473 -0.008439.3939 11.8690 0.0395 -0.007039.8990 11.8872 0.0330 -0.005740.4040 11.9026 0.0280 -0.004340.9091 11.9157 0.0243 -0.003041.4141 11.9273 0.0219 -0.001641.9192 11.9381 0.0210 -0.000342.4242 11.9487 0.0213 0.001142.9293 11.9599 0.0231 0.002343.4343 11.9721 0.0253 0.002143.9394 11.9855 0.0274 0.002044.4444 11.9998 0.0293 0.001844.9495 12.0150 0.0310 0.001645.4545 12.0311 0.0326 0.001545.9596 12.0479 0.0340 0.001346.4646 12.0653 0.0352 0.001146.9697 12.0834 0.0363 0.001047.4747 12.1019 0.0372 0.000847.9798 12.1209 0.0379 0.000748.4848 12.1402 0.0385 0.000548.9899 12.1598 0.0389 0.000349.4949 12.1795 0.0391 0.0002
50.0000 12.1993 0.0392 0.0000
Volume dpH/dV
Initial volume 0.000 Maximum 9.9698982 1.75260684
Final volume 50.000 Minimum
How to change the axis of a curveHow to copy/paste a curve
Evaluation of Real and Simulated Titration Data by Derivatives with Interpolation Optional: ---->
Fitting range (zoom)Inflection
auto-finder
0.0000 10.0000 20.0000 30.0000 40.0000 50.0000 60.0000
-1.00
-0.50
0.00
0.50
1.00
1.50
2.00
smoothed data derivative 2nd derivative
Volume (mL)
dp
H/d
V
0.0000 10.0000 20.0000 30.0000 40.0000 50.0000 60.00000.0000
2.0000
4.0000
6.0000
8.0000
10.0000
12.0000
14.0000rough data smoothed data
Volume (mL)
pH
Titration with 0.100 mol/L NaOH of 20 mLof sample containing 0.05 mol/L H3PO4 and 0.05 mol/L NaH2PO4 with simulated dispersion (sV=0.05 mL and spH=0.05)
Concentration of
Sample Water Total
20 0 20 0.1
Vol. Inflection n (mols) delta n [species]1ª 9.97 0.000997 0.000997 0.049852ª 29.96 0.002996 0.001999 0.099953ª4ª5ª6ª7ª8ª9ª
10ª
Assisted calculation of concentrations (optional)
Vol. of titrand (sample)
titrant (mol/L)
0.0000 10.0000 20.0000 30.0000 40.0000 50.0000 60.0000
-1.00
-0.50
0.00
0.50
1.00
1.50
2.00
smoothed data derivative 2nd derivative
Volume (mL)
dp
H/d
V
0.0000 10.0000 20.0000 30.0000 40.0000 50.0000 60.00000.0000
2.0000
4.0000
6.0000
8.0000
10.0000
12.0000
14.0000rough data smoothed data
Volume (mL)
pH
Distribution Diagrams and Protonation Curves
Acid-base system selection
Simulation setup EDTA HCl Acetic acid Citric acid
Regression setup Citric acid Ascorbic acid Acetic acid Ammonia
The curves plotted aginst Volume are significant only for acids/bases present in the titration (including traces of visual indicator)
To follow color transition of a visual indicator, fill out their pKa(s) and right click "new HiB"
Hover the mouse on any curve to identify it (e.g., "alfa 2" corresponds to the diprotonated base)
Click with right mouse button on any gray cell to generate curves
Phosphoric acid
Phosphoric acid
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 13.0 14.00.00
0.20
0.40
0.60
0.80
1.00 Distribution of HiB species
pH
ai
<— aHiB aB—>
0.0 10.0 20.0 30.0 40.0 50.0 60.00.00
0.20
0.40
0.60
0.80
1.00 Distribution of HiB species during titration
Volume (mL)
ai
<— aHiB aB—>
pH
7
0
14
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 13.0 14.00.0
0.5
1.0
1.5
2.0
2.5
3.0
3.5 Average protonation (h) of the (conjugated) base
pH
Pro
ton
ati
on
of
B
0.0 10.0 20.0 30.0 40.0 50.0 60.00.00
0.20
0.40
0.60
0.80
1.00 Distribution of HiB species during titration
Volume (mL)
ai
<— aHiB aB—>
pH
7
0
14
n=3 pKa - invert order constants
Carbonic acid 12.3500 b1
HCl Carbonic acid 7.1990 b2
fill out the pKas 2.1480 The curves plotted aginst Volume are significant only for acids/bases present in the titration (including traces of visual indicator) for new HiBs
How to change the axis of a curveHow to copy/paste a curveData ID on curves
pKa or log Kp for all plots Overall protonation
mouse button on any gray cell to generate curves
L-Glutamic acid
new HiB à pKn = logKp1
new HiB à pKn-1 = logKp2
pKn-2 = logKp3 b3pKn-3 = logKp4 b4pKn-4 = logKp5 b5pKn-5 = logKp6 b6
a B
a HB
a H2B
a H3B
a H4Ba H5B
a H6B
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 13.0 14.00.00
0.20
0.40
0.60
0.80
1.00 Distribution of HiB species
pH
ai
<— aHiB aB—>
0.0 10.0 20.0 30.0 40.0 50.0 60.00.00
0.20
0.40
0.60
0.80
1.00 Distribution of HiB species during titration
Volume (mL)
ai
<— aHiB aB—>
pH
7
0
14
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 13.0 14.0-8.00
-7.00
-6.00
-5.00
-4.00
-3.00
-2.00
-1.00
0.00Distribution of HiB species
pH
log
ai
<— aHiB aB—>
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 13.0 14.00.0
0.5
1.0
1.5
2.0
2.5
3.0
3.5 Average protonation (h) of the (conjugated) base
pH
Pro
ton
ati
on
of
B
0.0 10.0 20.0 30.0 40.0 50.0 60.00.00
0.20
0.40
0.60
0.80
1.00 Distribution of HiB species during titration
Volume (mL)
ai
<— aHiB aB—>
pH
7
0
14
0.0 10.0 20.0 30.0 40.0 50.0 60.00.0
0.5
1.0
1.5
2.0
2.5
3.0 Average protonation (h) during titration
Volume (mL)
Pro
ton
ati
on
of
B 14
pH
7
0
2.24E+12
3.54E+19
4.98E+21
Molar fraction of each species as a funciton of pH
alpha 0 alpha 1 alpha 2 alpha 3
pH h B HB0.000 2.993 0.0000 0.0000 0.0071 0.99290.200 2.989 0.0000 0.0000 0.0111 0.98890.400 2.982 0.0000 0.0000 0.0176 0.98240.600 2.972 0.0000 0.0000 0.0275 0.97250.800 2.957 0.0000 0.0000 0.0429 0.95711.000 2.934 0.0000 0.0000 0.0664 0.93361.200 2.899 0.0000 0.0000 0.1013 0.89871.400 2.848 0.0000 0.0000 0.1516 0.84841.600 2.779 0.0000 0.0000 0.2207 0.77931.800 2.690 0.0000 0.0000 0.3097 0.69032.000 2.584 0.0000 0.0000 0.4156 0.58442.200 2.470 0.0000 0.0000 0.5299 0.47012.400 2.359 0.0000 0.0000 0.6411 0.35892.600 2.261 0.0000 0.0000 0.7390 0.26102.800 2.182 0.0000 0.0000 0.8177 0.18223.000 2.123 0.0000 0.0001 0.8767 0.12333.200 2.081 0.0000 0.0001 0.9184 0.08153.400 2.053 0.0000 0.0002 0.9468 0.05303.600 2.034 0.0000 0.0002 0.9657 0.03413.800 2.021 0.0000 0.0004 0.9778 0.02184.000 2.013 0.0000 0.0006 0.9855 0.01394.200 2.008 0.0000 0.0010 0.9902 0.0088
How to change the axis of a curve 4.400 2.004 0.0000 0.0016 0.9929 0.0056How to copy/paste a curve 4.600 2.001 0.0000 0.0025 0.9940 0.0035
4.800 1.998 0.0000 0.0040 0.9938 0.00225.000 1.995 0.0000 0.0063 0.9923 0.0014
5.200 1.991 0.0000 0.0099 0.9892 0.0009
5.400 1.985 0.0000 0.0156 0.9838 0.0006
5.600 1.976 0.0000 0.0246 0.9751 0.0003
5.800 1.962 0.0000 0.0384 0.9614 0.0002
6.000 1.941 0.0000 0.0595 0.9404 0.0001
6.200 1.909 0.0000 0.0911 0.9088 0.0001
6.400 1.863 0.0000 0.1371 0.8629 0.0000
6.600 1.799 0.0000 0.2011 0.7988 0.0000
6.800 1.715 0.0000 0.2852 0.7148 0.00007.000 1.613 0.0000 0.3874 0.6126 0.00007.200 1.499 0.0000 0.5006 0.4994 0.0000
bp
H2B H3B
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 13.0 14.0-8.00
-7.00
-6.00
-5.00
-4.00
-3.00
-2.00
-1.00
0.00Distribution of HiB species
pH
log
ai
<— aHiB aB—>
7.400 1.386 0.0000 0.6137 0.3863 0.00007.600 1.284 0.0000 0.7157 0.2843 0.00007.800 1.200 0.0000 0.7996 0.2004 0.00008.000 1.136 0.0000 0.8634 0.1365 0.00008.200 1.091 0.0001 0.9092 0.0907 0.00008.400 1.059 0.0001 0.9407 0.0592 0.00008.600 1.038 0.0002 0.9616 0.0382 0.00008.800 1.024 0.0003 0.9753 0.0244 0.00009.000 1.015 0.0004 0.9840 0.0156 0.00009.200 1.009 0.0007 0.9894 0.0099 0.00009.400 1.005 0.0011 0.9926 0.0062 0.00009.600 1.002 0.0018 0.9943 0.0039 0.00009.800 1.000 0.0028 0.9947 0.0025 0.0000
10.000 0.997 0.0044 0.9940 0.0016 0.000010.200 0.994 0.0070 0.9920 0.0010 0.000010.400 0.990 0.0111 0.9883 0.0006 0.000010.600 0.983 0.0175 0.9821 0.0004 0.000010.800 0.973 0.0274 0.9724 0.0002 0.000011.000 0.957 0.0428 0.9571 0.0002 0.000011.200 0.934 0.0661 0.9338 0.0001 0.000011.400 0.899 0.1009 0.8991 0.0001 0.000011.600 0.849 0.1510 0.8490 0.0000 0.000011.800 0.780 0.2199 0.7801 0.0000 0.000012.000 0.691 0.3088 0.6912 0.0000 0.000012.200 0.586 0.4145 0.5855 0.0000 0.000012.400 0.471 0.5287 0.4712 0.0000 0.000012.600 0.360 0.6401 0.3599 0.0000 0.000012.800 0.262 0.7381 0.2619 0.0000 0.000013.000 0.183 0.8171 0.1829 0.0000 0.000013.200 0.124 0.8762 0.1238 0.0000 0.000013.400 0.082 0.9182 0.0818 0.0000 0.000013.600 0.053 0.9468 0.0532 0.0000 0.000013.800 0.034 0.9657 0.0343 0.0000 0.000014.000 0.022 0.9781 0.0219 0.0000 0.0000
0.0 10.0 20.0 30.0 40.0 50.0 60.00.0
0.5
1.0
1.5
2.0
2.5
3.0 Average protonation (h) during titration
Volume (mL)
Pro
ton
ati
on
of
B 14
pH
7
0
Molar fraction of each species during titration
alpha 4 alpha 5 alpha 6 alpha 0 alpha 1
Vol pH h B HB0 1.805933 2.687322 3.61E-17 1.26E-06
2.157614 2.02049 2.572874 1.33E-16 2.83E-064.096958 2.235047 2.45005 4.59E-16 5.98E-065.755102 2.449604 2.333024 1.49E-15 1.19E-057.078253 2.664161 2.233499 4.61E-15 2.24E-058.061853 2.878718 2.156713 1.36E-14 4.03E-058.750105 3.093275 2.101796 3.9E-14 7.04E-059.210199 3.307832 2.064602 1.09E-13 0.000129.508298 3.522389 2.040308 3E-13 0.0002029.697834 3.736947 2.024774 8.2E-13 0.0003369.817529 3.951504 2.014913 2.22E-12 0.000557
9.89385 4.166061 2.008575 6.01E-12 0.0009179.944514 4.380618 2.004302 1.62E-11 0.0015089.981636 4.595175 2.001075 4.35E-11 0.00247510.01425 4.809732 1.99811 1.17E-10 0.00405510.05032 5.024289 1.994684 3.13E-10 0.00663510.09858 5.238846 1.989968 8.39E-10 0.01083310.17046 5.453403 1.982848 2.24E-09 0.01763810.28233 5.66796 1.971702 5.95E-09 0.02859110.45808 5.882517 1.954153 1.57E-08 0.046023
10.7315 6.097074 1.926826 4.09E-08 0.07327811.14655 6.311632 1.88533 1.05E-07 0.1147311.75153 6.526189 1.824839 2.63E-07 0.17519512.58207 6.740746 1.741789 6.35E-07 0.25822913.63273 6.955303 1.636726 1.46E-06 0.36328114.83232 7.16986 1.516771 3.19E-06 0.483228
16.05155 7.384417 1.394852 6.55E-06 0.605137
17.15269 7.598974 1.284745 1.27E-05 0.715231
18.04606 7.813531 1.195418 2.34E-05 0.804536
18.70999 8.028088 1.129041 4.15E-05 0.870876
19.17208 8.242645 1.082861 7.16E-05 0.916996
19.47944 8.457202 1.052169 0.000121 0.947589
19.67823 8.67176 1.032364 0.000203 0.967231
19.8052 8.886317 1.019787 0.000337 0.97954
19.88687 9.100874 1.011817 0.000556 0.98707119.94159 9.315431 1.006668 0.000916 0.99150119.98222 9.529988 1.003134 0.001504 0.993858
H4B H5B H6B
20.01859 9.744545 1.000365 0.002467 0.994720.05964 9.959102 0.997685 0.004042 0.99423120.11549 10.17366 0.99444 0.006612 0.99233620.19992 10.38822 0.989844 0.010795 0.98856620.33362 10.60277 0.982812 0.017575 0.98203720.54905 10.81733 0.971745 0.028489 0.97127720.89774 11.03189 0.95428 0.04586 0.95421.46139 11.24644 0.927058 0.073025 0.92689222.36894 11.461 0.885698 0.114351 0.88560123.82454 11.67556 0.825373 0.174655 0.82531826.16296 11.89012 0.742504 0.257512 0.74247329.99273 12.10467 0.637593 0.362415 0.63757736.65195 12.31923 0.517711 0.482293 0.517703
50 12.53379 0.395758 0.604244 0.395754
Molar fraction of each species during titration
alpha 2 alpha 3 alpha 4 alpha 5 alpha 6 scaling scaling
pH/14 n*pH/14 [H]0.312675 0.687323 0.128995 0.386986 0.000.427121 0.572876 0.144321 0.432962 -0.200.549938 0.450056 0.159646 0.478939 -0.400.666952 0.333036 0.174972 0.524915 -0.600.766456 0.233521 0.190297 0.570892 -0.800.843207 0.156753 0.205623 0.616868 -1.000.898063 0.101867 0.220948 0.662845 -1.200.935158 0.064722 0.236274 0.708821 -1.400.959288 0.04051 0.251599 0.754798 -1.600.974553 0.025111 0.266925 0.800774 -1.800.983974 0.01547 0.28225 0.846751 -2.00
0.98959 0.009493 0.297576 0.892727 -2.200.992682 0.00581 0.312901 0.938704 -2.400.993975 0.00355 0.328227 0.98468 -2.600.993779 0.002165 0.343552 1.030657 -2.800.992046 0.001319 0.358878 1.076633 -3.000.988365 0.000802 0.374203 1.12261 -3.200.981876 0.000486 0.389529 1.168586 -3.400.971116 0.000293 0.404854 1.214563 -3.600.953801 0.000176 0.42018 1.260539 -3.800.926618 0.000104 0.435505 1.306516 -4.000.885209 6.07E-05 0.450831 1.352492 -4.20
0.82477 3.45E-05 0.466156 1.398469 -4.400.741752 1.89E-05 0.481482 1.444446 -4.600.636708 9.92E-06 0.496807 1.490422 -4.800.516764 4.91E-06 0.512133 1.536399 -5.00
0.394854 2.29E-06 0.527458 1.582375 -5.20
0.284755 1.01E-06 0.542784 1.628352 -5.40
0.19544 4.22E-07 0.558109 1.674328 -5.60
0.129083 1.7E-07 0.573435 1.720305 -5.80
0.082932 6.67E-08 0.58876 1.766281 -6.00
0.05229 2.57E-08 0.604086 1.812258 -6.20
0.032566 9.75E-09 0.619411 1.858234 -6.40
0.020124 3.68E-09 0.634737 1.904211 -6.60
0.012373 1.38E-09 0.650062 1.950187 -6.800.007583 5.16E-10 0.665388 1.996164 -7.000.004638 1.92E-10 0.680713 2.04214 -7.20
H2B H3B H4B H5B H6B
0.002832 7.17E-11 0.696039 2.088117 -7.400.001727 2.67E-11 0.711364 2.134093 -7.600.001052 9.92E-12 0.72669 2.18007 -7.800.000639 3.68E-12 0.742015 2.226046 -8.000.000388 1.36E-12 0.757341 2.272023 -8.200.000234 5.01E-13 0.772666 2.317999 -8.40
0.00014 1.83E-13 0.787992 2.363976 -8.608.31E-05 6.62E-14 0.803317 2.409952 -8.804.84E-05 2.36E-14 0.818643 2.455929 -9.002.75E-05 8.18E-15 0.833968 2.501905 -9.201.51E-05 2.74E-15 0.849294 2.547882 -9.407.92E-06 8.75E-16 0.864619 2.593858 -9.603.93E-06 2.65E-16 0.879945 2.639835 -9.801.83E-06 7.53E-17 0.895271 2.685812 -10.00
-10.20-10.40-10.60-10.80-11.00-11.20-11.40-11.60-11.80-12.00-12.20-12.40-12.60-12.80-13.00-13.20-13.40-13.60-13.80-14.00
logarithm of molar fraction of each species as a funciton of pH
alpha 0 alpha 1 alpha 2 alpha 3 alpha 4 alpha 5 alpha 6
[OH] B HB-14.00 -49.96628 -21.52935 -4.95304 -0.007087-13.80 -48.58885 -20.61244 -4.496645 -0.011209-13.60 -47.21379 -19.6979 -4.042626 -0.017707-13.40 -45.84246 -18.78708 -3.592322 -0.02792-13.20 -44.47688 -17.88202 -3.147782 -0.043897-13.00 -43.12014 -16.9858 -2.712074 -0.068706-12.80 -41.77669 -16.10287 -2.289658 -0.106807-12.60 -40.4527 -15.23939 -1.886703 -0.164369-12.40 -39.15609 -14.4033 -1.511127 -0.24931-12.20 -37.89593 -13.60366 -1.171999 -0.370699-12.00 -36.68088 -12.84913 -0.877988 -0.537205-11.80 -35.51694 -12.1457 -0.635076 -0.754811-11.60 -34.40537 -11.49465 -0.444541 -1.024792-11.40 -33.34227 -10.89207 -0.302478 -1.343247-11.20 -32.31997 -10.33028 -0.201212 -1.702497-11.00 -31.32934 -9.800169 -0.131614 -2.093417-10.80 -30.36178 -9.293128 -0.085091 -2.50741-10.60 -29.41027 -8.802136 -0.054616 -2.937452-10.40 -28.46958 -8.321956 -0.034952 -3.378306-10.20 -27.53602 -7.848917 -0.02243 -3.826301-10.00 -26.60714 -7.380556 -0.014586 -4.278974
-9.80 -25.68135 -6.915278 -0.009825 -4.73473-9.60 -24.75765 -6.452096 -0.00716 -5.192582-9.40 -23.83548 -5.99045 -0.006031 -5.65197-9.20 -22.91462 -5.530101 -0.006199 -6.112655-9.00 -21.99509 -5.071085 -0.0077 -6.574673
-8.80 -21.0772 -4.613719 -0.010851 -7.038341
-8.60 -20.16163 -4.158662 -0.016311 -7.504318
-8.40 -19.24949 -3.707043 -0.02521 -7.973733
-8.20 -18.34259 -3.260658 -0.039341 -8.448382
-8.00 -17.44367 -2.822254 -0.061454 -8.931012
-7.80 -16.55678 -2.395883 -0.0956 -9.425675
-7.60 -15.68763 -1.987246 -0.147481 -9.938072
-7.40 -14.8437 -1.603834 -0.224585 -10.47569
-7.20 -14.03387 -1.254524 -0.335792 -11.04742-7.00 -13.26711 -0.948283 -0.490069 -11.66221-6.80 -12.55032 -0.692005 -0.694307 -12.32697
H2B H3B H4B H5B H6B
-6.60 -11.88608 -0.488286 -0.951106 -13.04428-6.40 -11.27176 -0.334478 -1.257815 -13.81151-6.20 -10.70042 -0.223655 -1.607509 -14.62172-6.00 -10.16309 -0.146841 -1.991212 -15.46594-5.80 -9.650894 -0.095166 -2.400053 -16.3353-5.60 -9.156365 -0.061154 -2.826559 -17.22232-5.40 -8.673816 -0.039122 -3.265043 -18.12132-5.20 -8.199204 -0.025027 -3.711466 -19.02826-5.00 -7.729788 -0.016128 -4.163084 -19.9404-4.80 -7.263771 -0.010628 -4.618101 -20.85593-4.60 -6.800016 -0.00739 -5.075379 -21.77373-4.40 -6.337843 -0.005734 -5.534241 -22.6931-4.20 -5.876902 -0.00531 -5.994334 -23.61372-4.00 -5.417105 -0.00603 -6.455571 -24.53547-3.80 -4.958603 -0.008045 -6.918103 -25.45852-3.60 -4.501821 -0.01178 -7.382355 -26.38329-3.40 -4.047541 -0.018017 -7.849109 -27.31056-3.20 -3.597045 -0.028038 -8.319647 -28.24161-3.00 -3.152341 -0.043851 -8.795977 -29.17846-2.80 -2.716467 -0.068494 -9.281137 -30.12414-2.60 -2.293854 -0.106398 -9.779558 -31.08308-2.40 -1.890645 -0.163706 -10.29738 -32.06142-2.20 -1.514737 -0.248315 -10.84251 -33.06706-2.00 -1.175189 -0.369285 -11.424 -34.10906-1.80 -0.880685 -0.535297 -12.05053 -35.19611-1.60 -0.637241 -0.752371 -12.72812 -36.33422-1.40 -0.446187 -1.021833 -13.4581 -37.52471-1.20 -0.303664 -1.339828 -14.23661 -38.76374-1.00 -0.20202 -1.6987 -15.056 -40.04365-0.80 -0.132128 -2.089325 -15.90714 -41.35531-0.60 -0.085375 -2.503089 -16.78142 -42.69011-0.40 -0.05471 -2.932941 -17.67179 -44.04099-0.20 -0.034866 -3.373615 -18.57298 -45.40270.00 -0.02214 -3.821406 -19.48129 -46.77153
Titration curves and first derivatives overlay Source of data to plot/overlay
0 0 0 0
1 1 0 0 How to change the axis of a curve
1 0 0 0 How to copy/paste a curve
Update curve(s) after any change in the Simulation, Evaluation or Regression modulesSimulation dpH/dV Simul. with dispersion dpH/dV
Evaluation
Regression
dpH/dV Eval. with smoothing dpH/dV
dpH/dV Regression fit dpH/dV
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-2
0
2
4
6
8
10
12
14 Titration curve(s) and/or derivative(s)
Titrant Volume (mL)
pH
How to change the axis of a curve Data ID on curves
How to copy/paste a curve
Vol
Update curve(s) after any change in the Simulation, Evaluation or Regression modules
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-2
0
2
4
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14 Titration curve(s) and/or derivative(s)
Titrant Volume (mL)
pH
Simulation Simulation with dispersion (random errors) EvaluationpH Vol_ dpH/dVol Vol pH Vol_ dpH/dVol Vol pH
0 2.2006762.498198 2.3916794.616751 2.697066.277554 2.8781417.498631 3.0535838.354143 3.2070168.933581 3.461699.317551 3.631131
9.56914 3.7903079.734098 4.0767249.844382 4.1623039.922234 4.274979.983755 4.75871910.04184 5.16872310.10871 5.08267810.19827 5.11261510.32876 5.44318510.52583 5.60588610.82611 5.8399811.28062 6.02350511.95617 6.17387612.93028 6.37654314.27344 6.62754316.01474 6.82005718.09986 7.03231720.37165 7.26773
22.6057 7.43313624.5918 7.651831
26.20529 7.79973527.42289 7.97231728.29176 8.21049628.88767 8.338675
29.28587 8.641195
29.54825 8.75646829.72093 8.94260529.83671 9.36637429.91868 9.4556129.98368 9.77810130.04534 9.94660330.11674 9.87264730.21301 10.1513630.35449 10.42055
30.5708 10.6880430.90661 10.8796531.42984 11.0622632.24327 11.1336633.50071 11.4275135.43031 11.5968738.37481 11.8219442.88566 11.95825
50 12.19936
Evaluation Evaluation with smoothing/interpolation Regression raw dataVol_ dpH/dVol Vol pH Vol_ dpH/dVol Vol pH Vol_
0 2.2721.249099 0.076457 0.896 2.4743.557475 0.144146 1.862 2.6755.447152 0.109032 2.958 2.8766.888092 0.143678 4.196 3.0787.926387 0.179347 5.547 3.2798.643862 0.439519 6.971 3.489.125566 0.441285 8.444 3.6829.443345 0.632687 9.964 3.8839.651619 1.736297 11.538 4.084
9.78924 0.775983 13.154 4.2869.883308 1.447195 14.783 4.4879.952995 7.863233 16.371 4.689
10.0128 7.058186 17.858 4.8910.07528 -1.28681 19.192 5.09110.15349 0.334265 20.359 5.29310.26352 2.533248 21.387 5.494
10.4273 0.825602 22.342 5.69510.67597 0.779606 23.293 5.89711.05336 0.403782 24.285 6.098
11.6184 0.22259 25.318 6.29912.44323 0.208055 26.339 6.50113.60186 0.186873 27.272 6.70215.14409 0.110557 28.056 6.904
17.0573 0.101798 28.665 7.10519.23575 0.103624 29.109 7.30621.48867 0.074039 29.417 7.50823.59875 0.110112 29.624 7.70925.39854 0.091667 29.76 7.9126.81409 0.14174 29.849 8.11227.85732 0.274124 29.906 8.31328.58971 0.215099 29.943 8.514
29.08677 0.759708 29.969 8.716
29.41706 0.439343 29.988 8.91729.63459 1.077902 30.004 9.11829.77882 3.660004 30.021 9.32
29.8777 1.088741 30.042 9.52129.95118 4.961495 30.072 9.72330.01451 2.732474 30.118 9.92430.08104 -1.035869 30.19 10.12530.16487 2.895103 30.301 10.32730.28375 1.902699 30.474 10.528
30.46264 1.236593 30.742 10.72930.7387 0.570578 31.151 10.931
31.16822 0.349009 31.763 11.13231.83655 0.087774 32.664 11.33332.87199 0.233693 33.962 11.53534.46551 0.08777 35.824 11.73636.90256 0.076436 38.547 11.93840.63024 0.030217 42.767 12.13946.44283 0.033891 50 12.34
Regression fitted curvedpH/dVol Vol pH Vol_ dpH/dVol
Database of dissociation constants of acids / protonation constants of bases
Setup 1 2 3
Name EDTA HCl
Charge of B -4 -1 -310.170 -7.000 12.3506.110 7.1992.680 2.1480
2.0001.5000.000
Last loaded setups 1 2 3
pH calculator EDTA HCl Phosphoric acid
Simulation EDTA HCl Phosphoric acid
Regression Citric acid Phosphoric acid Ascorbic acid
Acid or Base Charge, fully
Selection Frequently used systems deprotonated
Hydroxide ion -1 15.7452 HCl -1 -73 Phosphoric acid -3 2.148 7.1994 Acetic acid -1 4.7575 Citric acid -3 3.128 4.761
Ammonia 0 9.2447 7 Carbonic acid -2 6.352 10.3291 EDTA -4 0 1.5
Alphabetical order Insert new lines anywere to add more systems
Acetamide 0 0.63
Acetic acid -1 4.757Acetoacetic acid -1 3.58Acrylic acid -1 4.25Adipic acid -2 4.43 5.41
Alanine -1 2.348 9.867Aminobenzene = aniline 0 4.62-Aminobenzoic acid -1 2.108 4.9464-Animobenzoic acid -1 2.501 4.8742-Aminobutanoic acid -1 2.29 9.836-Aminohexanoic acid -1 4.373 10.8045-Aminopentanoic acid -1 4.27 10.766
2-Aminophenol -1 4.78 9.97-1 3.55 10.24
Ammonia 0 9.244Aniline 0 4.63
Arginine -1 1.823 8.991
pKas or logKps of acids HiB (i=0 to n) or pKw-pKb of bases B
Phosphoric acid
pKan = logKp1
pKan-1 = logKp2
pKan-2 = logKp3
pKan-3 = logKp4
pKan-4 = logKp5
pKan-5 = logKp6
pKa1 pKa2
b-Alanine
Arsenic acid -3 2.24 6.96Arsenous acid -1 9.22Ascorbic acid -2 4.1 11.79
Asparagine -1 2.14 8.72Aspartic acid -2 1.99 3.9Barbital 0 7.43Barbituric acid -1 4.01Benzenesulfonic acid -1 0.7Benzoic acid -1 4.19Benzylamine 0 9.332-Benzylpyridine 0 5.13Betaine -1 1.83
Boric acid -3 9.236 12.74Butanoic acid -1 4.833-Butenoic acid -1 4.34Butylamine 0 10.77sec-Butylamine 0 10.56tert-Butylamine 0 10.68Cadaverine 0 10.05 10.93
Carbonic acid -2 6.352 10.329Catechol -2 9.4 12.8Chloroacetic acid -1 2.8652-Chloroaniline 0 2.653-Chloroaniline 0 3.464-Chloroaniline 0 4.152-Chlorobenzoic acid -1 2.923-Chlorobenzoic acid -1 3.824-Chlorobenzoic acid -1 3.983-Chlorophenol -1 8.854-Chlorophenol -1 9.182-Chlorophenol -1 8.49Choline 0 13.9
Chromic acid -2 –0,2 6.51Citric acid -3 3.128 4.761Codeine 0 8.21Creatinine 0 4.83 9.2m-Cresol -1 10.01O-Cresol -1 10.2p-Cresol -1 10.17
Cupferron -1 4.16Cyanic acid -1 3.46Cysteine -2 1.71 8.36Decylamine 0 10.642,4-Diaminobutanoic acid -1 1.85 8.24
Dichloroacetic acid -1 1.32,3-Dichlorophenol -1 7.46
Diethylamine 0 10.933Diisopropylamine 0 11.05
Dimethylamine 0 10.774Dimethylgloxime -2 10.66 12,0 12,3-Dimethylpyridine 0 6.582,4-Dimethylpyridine 0 6.992,5-Dmethylpyridine 0 6.42,6-Dimethylpyridine 0 6.65
3,4-Dimethylpyridine 0 6.463.5-Dimethylpyridine 0 6.15Dinicotinic acid -1 2.8Diphenylamine 0 0.79Dipicolinic acid -2 2.16 4.76Dopamine -1 8.9 10.6d-Ephedrine 0 10.139Ethanolamine 0 9.5
Ethylamine 0 10.636Ethylenediamine 0 6.848 9.928Ethylenediaminetetraacet -4 0 1.5Ethyleneimine 0 8.012-Ethylpyridine 0 5.89Formic acid -1 3.745Fumaric acid -2 3.053 4.494
6 L-Glutamic acid -2 2.23 4.42L-Glutamine -1 2.17 9.13L-Glutathione -2 2.12 3.59Glyceric acid -1 3.52Glycerol -1 14.15
Glycine -2 2.35 9.778Glycolic acid -1 3.831Glyoxylic acid -1 3.18Heptanedioic acid -1 4.71Heptanoic acid -1 4.89Heptylamine 0 10.67Hexamethylenediamine 0 11.857 10.762Hexanoic acid -1 4.85Hexylamine 0 10.56Histamine 0 6.04 9.75
Histidine -1 1.7 6.02Hydrazine 0 8.07Hydroazoic -1 4.72Hydrogen bromide -1 -9Hydrogen chloride -1 -7
Hydrogen chromate ion -1 6.52
Hydrogen cyanide -1 9.21Hydrogen fluoride -1 3.17Hydrogen peroxide -1 11.65Hydrogen selenate ion -1 1.66
Hydrogen sulfide -2 7.02 13.9Hydrogen thiocyanate -1 0.9Hydroquinone 0 10.35
Hydroxylamine 0 5.96m-Hydroxybenzoic acid -2 4.06 9.92p-Hydroxybenzoic acid -2 4.48 9.323-Hydroxypropanoic acid -1 4.51
8-Hydroxyquinoline -1 4.91 9.81Hypobromous -1 8.63Hypochlorous -1 7.53Hypoiodous -1 10.64Imidazole 0 6.953
Iodic acid -1 0.77Isocitric acid -3 3.29 4.71
Isoleucine -1 2.319 9.754Lactic acid -1 3.86l-Ephedrine 0 9.958l-Leucine -1 2.328 9.744Lysine -1 2.04 9.08Maleic acid -2 1.91 6.332Malic acid -2 3.459 5.097
Malonic acid -2 2.847 5.696Melamine = 1,3,5-triazine- 0 5Methionine = (S)-2-amino- -1 2.13 9.27Methylamine 0 10.63
2-Methylaniline = o-touid 0 4.4474-Methylaniline = p-tolui 0 5.0842-Methylbenzimidazole 0 6.192-Methylbutanoic acid -1 4.83-Methylbutanoic acid -1 4.77Methylmalonic acid -2 3.07 5.76Methyl-1-naphthylamine 0 3.674-Methylpentanoic acid -1 4.841-Methylpiperidine 0 10.08
2-Methylphenol = o-cresol -1 10.284-Methylphenol = p-cresol -1 10.262-Methylpyridine 0 5.973-Methylpyridine 0 5.684-Methylpyridine 0 6.02Morphine 0 8.21Morpholine 0 8.331-Naphthol -1 9.342-Naphthol -1 9.51Nicotine 0 8.02 3.12
Nitrilotriacetic acid -3 1.1 1.652-Nitroaniline 0 -0.263-Nitroaniline 0 2.4664-Nitroaniline 0 1
2-Nitrobenzoic acid -1 2.1792-Nitrophenol -1 7.213-Nitrophenol -1 8.394-Nitrophenol -1 7.15
3-Nitrobenzoic acid -1 3.4494-Nitrobenzoic acid -1 3.442Nitrous acid -1 3.15Noradrenaline -1 8.64 9.7Octadecylamine 0 10.6Octanedioic acid -1 4.52Octanoic acid -1 4.89
Oxalic acid -2 1.252 4.266Oxaloacetic acid -2 2.22 3.89Papaverine 0 6.4Pentanoic acid -1 4.84Perchloric acid -1 -10p-Periodic acid -2 1.55 8.281,10-Phenanthroline 0 4.84m-Phenetidine 0 4.18o-Phenetidine 0 4.43
Phenol -1 9.98Phenylacetic acid -1 4.28Phenylalanine -1 2.2 9.31Phenylethylamine 0 9.84Phenylglycine -1 1.83 4.39
Phosphoric acid -3 2.148 7.199m-Phthalic acid -2 3.54 4.6
o-Phthalic acid -2 2.95 5.408p-Phthalic acid -2 3.51 4.82Picolinic acid -2 1.07 5.25Picric acid -1 0.38Pilocarpine 0 6.87Piperazine 0 9.83 5.56
Piperidine 0 11.123 7.53p-Phenetidine 0 5.2
Proline -1 1.952 10.64Propanoic acid -1 4.874Propylamine 0 10.566Purine 0 2.3 8.96
Pyridine 0 5.2293-Pyridinecarboxylic acid -1 4.854-Pyridinecarboxylic acid -1 4.96Pyrimidine 0 6.35Pyrocatechol -2 9.4 12.8Pyrophosphoric -4 1.52 2.36Pyrrolidine 0 11.27Pyruvic acid -1 2.39Quinine 0 8.52 4.13Quinoline 0 4.9
Resorcinol -2 9.3 11.06Saccharin -1 11.68
Salicylic acid -2 2.97 13.74Selenic acid -1 1.92Selenous acid -2 2.64 8.28Serine -1 2.19 9.05
o-Silicic acid -2 9.66 11.7m-Silicic acid -2 9.7 12Strychnine 0 8.26
Succinic acid -2 4.207 5.636Sulfuric acid -2 -3 1.99Sulfurous acid -2 1.91 7.18d-Tartaric acid -2 3.036 4.366meso-Tartaric acid -2 3.22 4.82Terephthalic acid -1 3.51Thiazole 0 2.44Thioacetic acid -1 3.33
Thiosulfuric acid -2 0.6 1,6 3Threonine -1 2.088 9.1m-Toluic acid -1 4.27o-Toluic acid -1 3.91p-Toluic acid -1 4.36
Trichloroacetic acid -1 0.66Triethanolamine 0 7.762Triethylamine 0 10.715
Trimethylacetic acid -1 5.03
Trimethylamine 0 9.8Tris(hydroxymethyl)- amin 0 8.075Tryptophan -1 2.35 9.33Tyramine 0 9.74 10.52Tyrosine -1 2.17 9.19Urea 0 0.1Uric acid -1 3.89Valine -1 2.286 9.718
Database of dissociation constants of acids / protonation constants of bases
Davies equation, used in CurTiPot 4 5 6 7 for activity coefficient estimation:
Acetic acid Citric acid References-1 -3 -2 -2 Martell, A. E., Smith, R. M., Critical Stability Constants, Vol. 1–4. Plenum Press: New York, 1976.
4.757 6.396 9.950 10.329 Perrin, D. D., Dissociation Constants of Organic Bases in Aqueous Solution, Butterworths, London, 1965; Supplement, 1972.4.761 4.420 6.352 Serjeant, E. P., and Dempsey, B., Ionization Constants of Organic Acids in Aqueous Solution, Pergamon, Oxford, 1979.
3.1280 2.2300 Albert, A., "Ionization Constants of Heterocyclic Substances", in Physical Methods in Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, New York, 1963. Perrin, D. D., Dempsey, B., and Serjeant, E. P., pKa Prediction for Organic Acids and Bases, Chapman & Hall, London, 1981.Dawson, R. M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Publications, Oxford, 1986.Dissociation constants of inorganic and organic compounds (compliation with 33 pages)
4 5 6 7 Dissociation constants of organic compounds (~600 compounds)Acetic acid Citric acid Alanine Carbonic acid Visual Indicators for acid-base titrationsAcetic acid Citric acid L-Glutamic acid Carbonic acid Tutorial on acids and bases Acetic acid Ammonia HCl Carbonic acid Properties of acids and bases
Measurement of pH. Definitions, Standards and Procedures (IUPAC - 2002)
Temperat. Ionic
ºC strength Formula
25 0 NaOH
12.35 25 0 H3PO425 0 CH3COOH
6.396 25 0 H3C6H5O7
25 0 NH325 0 H2CO3
2 2.68 6.11 10.17 25 0.1 C10H16N2O8
Insert new lines anywere to add more systems Find more values in the references and links
25 0 C2H5NO
25 0 CH3COOH18 0 C4H6O3 25 0 C3H4O2 25 0 C6H10O4
25 0 C3H7NO225 0 C6H7N25 0 C7H7NO2 25 0 C7H7NO2 25 0 C4H9NO2 25 0 C6H13NO2 25 0 C5H11NO2
20 0 C6H7NO25 0 C3H7NO2
25 0 NH325 0 C6H7N
12.48 25 0 C6H14N4O2
pKw-pKb of bases B
L-Glutamic acid
Carbonic acid
pKa3 pKa4 pKa5 pKa6
11.5 25 0 H3AsO4 0 H3AsO3
24 0 C6H8O6
25 0.1 C4H8N2O3
10.002 25 0 C4H7NO4 25 0 C8H12N2O3 25 0 C4H4N2O3 25 0 C6H6O3S 25 0 C7H6O2 25 0 C7H9N 25 0 C12H11N 0 0 C5H11NO2
13.8 20 0 H3BO325 0 C4H8O2 25 0 C4H6O2 20 0 C4H11N 25 0 C4H11N 25 0 C4H11N 25 0 C5H14N2
25 0 H2CO325 0 C6H4(OH)225 0 ClCH2COOH25 0 C6H6CIN 25 0 C6H6CIN 25 0 C6H6CIN 25 0 C7H5CIO2 25 0 C7H5CIO2 25 0 C7H5CIO2 25 0 C6H5CIO 25 0 C6H5CIO 25 0 C6H5CIO 25 0 C5H14NO
20 0 H2CrO46.396 25 0 H3C6H5O7
25 0 C18H21NO3 25 0 C4H7N3O 25 0 C7H8O 25 0 C7H8O 25 0 C7H8O
25 0.1 C6H6N2OHCNO
10.77 25 0 C3H7NO2S 25 0 C10H23N
10.44 25 0 C4H10N2O2
25 0 Cl2CHCOOH25 0 C6H4Cl2O
25 0 (CH3CH2)2NH25 0 C6H15N
25 0 (CH3)2NH25 0 C4H12O2N225 0 C7H9N 25 0 C7H9N 25 0 C7H9N 25 0 C7H9N
25 0 C7H9N 25 0 C7H9N 25 0 C7H5NO4 25 0 C12H11N 25 0 C7H5NO4 25 0 C8H11NO2 10 0 C10H15NO 25 0 C2H7NO
25 0 CH3CH2NH225 0 H2NCH2CH2NH2
2 2.68 6.11 10.17 25 0.1 C10H16N2O825 0 C2H5N 25 0 C7H9N 20 0 HCOOH25 0 C4H4O4
9.95 25 0 C5H9NO4 25 0 C5H10N2O3
8.75 9.65 25 0 C10H17N3O6S 25 0 C3H6O4 25 0 C3H8O3
25 0 H2NCH2COOH25 0 HOCH2COOH25 0 C2H2O3 25 0 C7H12O4 25 0 C7H14O2 25 0 C7H17N 0 0 C6H16N2
25 0 C6H12O2 25 0 C6H15N 25 0 C5H9N3
9.08 25 0.1 C6H9N3O2
30 N2H4HN3
HIHCl
25 0 HCN25 0 HF25 0 H2O2
25 0 H2S25 0 HSCN20 C6H6O2
25 0 NH2OH19 0 C7H6O3 19 0 C7H6O3 25 0 C3H6O3
25 0
25 0 HOBr25 0 HOCl25 0 HOI25 0 C3H4N2
25 0 HIO36.4 25 0 C6H8O7
HCrO4-
HSeO4-
25 0 C6H13NO2 HC3H5O3
10 0 C10H15NO 25 0 C6H13NO2
10.69 25 0.1 C6H14N2O2 25 0 C4H4O4 25 0 C4H6O5
25 0 HOOCCH2COOH25 0 C3H6N6 25 0 C5H11NO2S 25 0 CH5N
25 0 C7H9N25 0 C7H9N25 0 C8H8N2 25 0 C5H10O2 25 0 C5H10O2 25 0 C4H6O4 27 0 C11H11N 18 0 C6H12O2 25 0 C6H13N
25 0 C7H8O 25 0 C7H8O 20 0 C6H7N 20 0 C6H7N 20 0 C6H7N 25 0 C17H19NO3 25 0 C4H9NO 25 0 C10H8O 25 0 C10H8O 25 0 C10H14N2
2.94 10.334 20 025 0 C6H6N2O2 25 0 C6H6N2O2 25 0 C6H6N2O2
25 0 C7H5NO4
25 0 C6H5NO3
25 0 C6H5NO3 25 0 C6H5NO3
25 0 C7H5NO4 25 0 C7H5NO4
25 0 HNO225 0 C8H11NO3 25 0 C18H39N 25 0 C8H14O4 25 0 C8H16O2
25 0 C2H2O4 13.03 25 0 C4H4O5
25 0 C20H21NO4 25 0 C5H10O2
HClO4H5IO6
25 0 C12H8N2 25 0 C8H11NO 28 0 C8H11NO
25 0 HC6H5O 18 0 C8H8O2 25 0 C9H11NO2 25 0 C8H11N 25 0 C8H9NO2
12.35 25 0 H3PO425 0 C8H6O4
25 0 C8H6O4 25 0 C8H6O4 25 0 C6H5NO2
C6H3N3O7 30 0 C11H16N2O2 23 0 C4H10N2
25 0 C5H11N28 0 C8H11NO
25 0 C5H9NO225 0 CH3CH2COOH25 0 CH3CH2CH2NH220 0 C5H4N4
25 0 C5H5N25 0 C6H5NO2 25 0 C6H5NO2 20 0 C11H8N2 20 0 C6H6O2
6.6 9.25 H4P2O7 25 0 C4H9N 25 0 C3H4O3 25 0 C20H24N2O2 20 0 C9H7N
25 0 C6H6O2 18 0 C7H5NO3S
25 0 C7H6O3 25 0 H2SeO4
0 H2SeO3 25 0 C3H7NO3
H4SiO4H2SiO3
25 0 C21H22N2O2
HOOCCH2CH2COOH25 0 H2SO4 25 0 H2SO325 0 C4H6O6 25 0 C4H6O6 25 0 C8H6O4 20 0 C3H3NS 25 0 C2H4OS
25 0 H2S2O325 0 C4H9NO325 0 C8H8O2 25 0 C8H8O2 25 0 C8H8O2
25 0.1 Cl3CCOOH25 0 (HOCH2CH2)3NH25 0 (CH3CH2)3NH
25 0 C5H10O2
25 0 (CH3)3NH25 0 (HOCH2)3CNH325 0.1 C11H12N2O2 25 0 C8H11NO
10.47 25 0 C9H11NO3 21 0 CH4N2O 12 0 C5H4N4O3 25 0 C5H11NO2
Davies equation, used in CurTiPot Over twenty equations for activity coefficient estimation, see: Ionic St_effects.pdf
for activity coefficient estimation: in the package http://www.iupac.org/projects/2000/Aq_Solutions.zip
Martell, A. E., Smith, R. M., Critical Stability Constants, Vol. 1–4. Plenum Press: New York, 1976.Perrin, D. D., Dissociation Constants of Organic Bases in Aqueous Solution, Butterworths, London, 1965; Supplement, 1972.Serjeant, E. P., and Dempsey, B., Ionization Constants of Organic Acids in Aqueous Solution, Pergamon, Oxford, 1979.Albert, A., "Ionization Constants of Heterocyclic Substances", in Physical Methods in Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, New York, 1963. Perrin, D. D., Dempsey, B., and Serjeant, E. P., pKa Prediction for Organic Acids and Bases, Chapman & Hall, London, 1981.Dawson, R. M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Publications, Oxford, 1986.Dissociation constants of inorganic and organic compounds (compliation with 33 pages)Dissociation constants of organic compounds (~600 compounds)Visual Indicators for acid-base titrationsTutorial on acids and bases Properties of acids and bases Measurement of pH. Definitions, Standards and Procedures (IUPAC - 2002) http://www.iupac.org/publications/pac/2002/pdf/7411x2169.pdf
Molecular mass
g/mol
97.97660.052
192.027
17.026
292.09
59.067
60.052102.089
72.063146.143
89.09493.13
137.138137.138
17.026
http://research.chem.psu.edu/brpgroup/pKa_compilation.pdf
http://www.zirchrom.com/organic.htm
http://www.beloit.edu/~chem/Chem220/indicator/
http://achpc50.chemie.uni-karlsruhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc
http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html
184.19128.09
110.1
153.18165.23
116.07147.13146.15
75.07
68.08
131.18
165.23
31.1
107.17107.17
108.14108.14
180.3
166.14166.14
208.259
85.15
115.13
120.11
79.1
110.1177.98
88.06324.42129.16
110.1
138.12
105.09
334.41
118.0998.0882.07
150.09150.09
119.12
Temperature dependence of potassium hydrogen phtalate 0.05 mol/kg buffer
Over twenty equations for activity coefficient estimation, see: Ionic St_effects.pdf http://nvl.nist.gov/pub/nistpubs/jres/081/1/V81.N01.A03.pdf
in the package http://www.iupac.org/projects/2000/Aq_Solutions.zip Primiary standard buffer solutions pH at various temperatures
http://nvl.nist.gov/pub/nistpubs/jres/066/2/V66.N02.A06.pdf
Albert, A., "Ionization Constants of Heterocyclic Substances", in Physical Methods in Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, New York, 1963.
Dawson, R. M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Publications, Oxford, 1986.
http://www.iupac.org/publications/pac/2002/pdf/7411x2169.pdf
http://research.chem.psu.edu/brpgroup/pKa_compilation.pdf
http://www.zirchrom.com/organic.htm
http://www.beloit.edu/~chem/Chem220/indicator/
http://achpc50.chemie.uni-karlsruhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc
http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html
Temperature dependence of potassium hydrogen phtalate 0.05 mol/kg buffer
http://nvl.nist.gov/pub/nistpubs/jres/081/1/V81.N01.A03.pdf
Primiary standard buffer solutions pH at various temperatures
http://nvl.nist.gov/pub/nistpubs/jres/066/2/V66.N02.A06.pdf
Titration Data Analysis - Multiple Regression
Titrand Citric acid Acetic acid Ammonia HCl
[B] 1.181966E-09 0 1.2978E-13 0 0 0
[HB] 1.588244E-05 0 0.000439863 0 0 0
0.0048880063 0 0.029625122 0 0 0
0.0350858302 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
S[HiB] 0.03998972 0 0.03006498 0 0 00.1150493855 0 0.059690106 0 0 0
max. free H 0.0049197747 0 0.000439863 0 0 0
Titrant Strong Acid Strong base Carbonic acid Vol. Tittrand (mL)
[B] 0.1 Sample Water Total
[HB] 20 0 20.00
[H2B] SS
S[HiB] 0 0.1 0 0.1 SS[HiB]S[H] 0 0 0 0
Vad "pH" "pH" [H] delta^2
(mL) real or simul. fitted mol/L mol/L mol/l
0.000 2.2720 2.2728 5.35E-03 3.736E-10 -1.933E-05 1.80E-010.896 2.4740 2.4739 3.36E-03 2.220E-12 1.490E-06 1.72E-011.862 2.6750 2.6749 2.11E-03 7.210E-12 2.685E-06 1.65E-01
Fitted total Bj concentrations (in gray) and equilibrium conc. at initial pH (in mol/L)
Phosphoric acid
Ascorbic acid
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
S[H] bound
SS [H]
CHRNL-CHcalc CHRNL
0.0 10.0 20.0 30.0 40.0 50.0 60.00.00
2.00
4.00
6.00
8.00
10.00
12.00
14.00 Titration with 0.100 mol/L NaOH of 20.0 mLof a mixture of 0.040 mol/L citric acid
+ 0.030 mol/L ascorbic acid
Volume (mL)
pH
2.958 2.8760 2.8760 1.33E-03 1.605E-13 -4.007E-07 1.57E-014.196 3.0780 3.0773 8.36E-04 3.435E-10 1.853E-05 1.49E-015.547 3.2790 3.2786 5.26E-04 9.690E-11 9.844E-06 1.41E-016.971 3.4800 3.4801 3.31E-04 8.773E-12 -2.962E-06 1.34E-018.444 3.6820 3.6817 2.08E-04 6.671E-11 8.168E-06 1.27E-019.964 3.8830 3.8831 1.31E-04 1.080E-11 -3.287E-06 1.20E-01
11.538 4.0840 4.0846 8.24E-05 2.613E-10 -1.617E-05 1.14E-0113.154 4.2860 4.2859 5.18E-05 4.245E-12 2.060E-06 1.09E-0114.783 4.4870 4.4873 3.26E-05 5.777E-11 -7.600E-06 1.04E-0116.371 4.6890 4.6886 2.05E-05 7.326E-11 8.559E-06 9.90E-0217.858 4.8900 4.8899 1.29E-05 2.450E-12 1.565E-06 9.51E-0219.192 5.0910 5.0911 8.11E-06 5.501E-12 -2.345E-06 9.19E-0220.359 5.2930 5.2926 5.09E-06 3.471E-11 5.892E-06 8.92E-0221.387 5.4940 5.4938 3.21E-06 6.984E-12 2.643E-06 8.70E-0222.342 5.6950 5.6952 2.02E-06 5.933E-12 -2.436E-06 8.51E-0223.293 5.8970 5.8967 1.27E-06 1.336E-11 3.655E-06 8.32E-0224.285 6.0980 6.0980 7.98E-07 7.933E-14 2.817E-07 8.13E-0225.318 6.2990 6.2995 5.02E-07 3.150E-11 -5.613E-06 7.95E-0226.339 6.5010 6.5009 3.16E-07 8.295E-13 9.108E-07 7.77E-0227.272 6.7020 6.7022 1.99E-07 2.527E-12 -1.590E-06 7.62E-0228.056 6.9040 6.9036 1.25E-07 9.858E-12 3.140E-06 7.49E-0228.665 7.1050 7.1050 7.85E-08 7.623E-17 8.731E-09 7.40E-0229.109 7.3060 7.3065 4.94E-08 4.226E-12 -2.056E-06 7.33E-0229.417 7.5080 7.5078 3.10E-08 3.644E-13 6.037E-07 7.29E-0229.624 7.7090 7.7089 1.95E-08 2.698E-14 1.643E-07 7.26E-0229.760 7.9100 7.9097 1.23E-08 8.985E-14 2.998E-07 7.24E-0229.849 8.1120 8.1122 7.73E-09 1.902E-14 -1.379E-07 7.22E-0229.906 8.3130 8.3125 4.86E-09 4.707E-14 2.170E-07 7.22E-0229.943 8.5140 8.5104 3.06E-09 1.211E-12 1.100E-06 7.21E-0229.969 8.7160 8.7154 1.92E-09 1.520E-14 1.233E-07 7.21E-0229.988 8.9170 8.9199 1.21E-09 2.269E-13 -4.763E-07 7.20E-0230.004 9.1180 9.1205 7.62E-10 1.585E-13 -3.981E-07 7.20E-0230.021 9.3200 9.3230 4.79E-10 2.953E-13 -5.434E-07 7.20E-0230.042 9.5210 9.5208 3.01E-10 3.020E-15 5.496E-08 7.20E-0230.072 9.7230 9.7201 1.89E-10 1.158E-12 1.076E-06 7.19E-0230.118 9.9240 9.9224 1.19E-10 8.110E-13 9.005E-07 7.19E-0230.190 10.1250 10.1261 7.50E-11 9.265E-13 -9.626E-07 7.18E-0230.301 10.3270 10.3270 4.71E-11 3.337E-15 -5.776E-08 7.16E-0230.474 10.5280 10.5283 2.96E-11 3.226E-13 -5.680E-07 7.13E-0230.742 10.7290 10.7299 1.87E-11 8.711E-12 -2.951E-06 7.10E-0231.151 10.9310 10.9315 1.17E-11 4.725E-12 -2.174E-06 7.04E-0231.763 11.1320 11.1325 7.38E-12 1.237E-11 -3.517E-06 6.96E-0232.664 11.3330 11.3339 4.65E-12 8.224E-11 -9.068E-06 6.84E-0233.962 11.5350 11.5350 2.92E-12 5.993E-14 -2.448E-07 6.67E-0235.824 11.7360 11.7363 1.84E-12 2.195E-11 -4.685E-06 6.45E-0238.547 11.9380 11.9375 1.15E-12 1.879E-10 1.371E-05 6.15E-0242.767 12.1390 12.1388 7.26E-13 7.746E-11 8.801E-06 5.74E-0250.000 12.3400 12.3401 4.57E-13 3.092E-11 -5.561E-06 5.14E-02
1.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-01
1.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-011.00E+00 1.80E-01
read comment
Use Database or literature values as estimates and refine as needed
Name Citric acid Acetic acid
0 Charge of B -3 -3 -2 -1
0 6.400 12.350 11.8021 4.7570
0 4.760 7.199 4.1003
3.128 2.148
SS
0 7.005E-02
0 1.747E-01
0 5.360E-03
-3.332E-05
CHcalc 1.801E-01 CHcalc
1.801E-01
1.871E-12 [OH]=Kw/[H] 1.856E-09
5.346E-03 [H]=10^-"pH"
2.272 initial "pH"
CHcalc Dill. Titrant Dil Titrand h1 h2 h3 h4
mol/L Citric acid Acetic acid
1.80E-01 0.0000 1.0000 2.8770 2.4291 1.9854 0.99671.72E-01 0.0429 0.9571 2.8167 2.3207 1.9769 0.99481.65E-01 0.0852 0.9148 2.7357 2.2291 1.9638 0.9918
pKas of acids HiB (reverse order) or pKw-pKb of bases B
Carbonic acid
Phosphoric acid
Ascorbic acid
pKan = logKp1
pKan-1 = logKp2
pKan-2 = logKp3
pKan-3 = logKp4
pKan-4 = logKp5
pKan-5 = logKp6
SS[bases]
SS[H] bound
SS[H] max.free H+ (negative results are possible)
Excess of H+ (if any), from an HiB not included in the MPNLR (e.g., a strong acid)
CHRNL <---- To be fitted with Solver, besides concentrations (cells in gray) and/or pKas
Minimize with Solver ---->
Phosphoric acid
Ascorbic acid
0.0 10.0 20.0 30.0 40.0 50.0 60.00.00
2.00
4.00
6.00
8.00
10.00
12.00
14.00 Titration with 0.100 mol/L NaOH of 20.0 mLof a mixture of 0.040 mol/L citric acid
+ 0.030 mol/L ascorbic acid
Volume (mL)
pH
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-2.5E-05
-2.0E-05
-1.5E-05
-1.0E-05
-5.0E-06
0.0E+00
5.0E-06
1.0E-05
1.5E-05
2.0E-05
2.5E-05Residues (CH, RNL - CH, calc)
Volume (mL)
CH
RN
L-C
Hc
alc
1.57E-01 0.1288 0.8712 2.6335 2.1575 1.9437 0.98701.49E-01 0.1734 0.8266 2.5139 2.1051 1.9133 0.97951.41E-01 0.2171 0.7829 2.3871 2.0687 1.8689 0.96781.34E-01 0.2585 0.7415 2.2619 2.0443 1.8067 0.94981.27E-01 0.2969 0.7031 2.1434 2.0281 1.7238 0.92241.20E-01 0.3325 0.6675 2.0323 2.0176 1.6226 0.88211.14E-01 0.3658 0.6342 1.9228 2.0107 1.5094 0.82491.09E-01 0.3968 0.6032 1.8073 2.0060 1.3947 0.74731.04E-01 0.4250 0.5750 1.6827 2.0026 1.2910 0.65069.90E-02 0.4501 0.5499 1.5487 1.9998 1.2050 0.53919.51E-02 0.4717 0.5283 1.4125 1.9969 1.1396 0.42409.19E-02 0.4897 0.5103 1.2814 1.9934 1.0927 0.31678.92E-02 0.5044 0.4956 1.1596 1.9885 1.0603 0.22548.70E-02 0.5168 0.4832 1.0474 1.9811 1.0388 0.15498.51E-02 0.5277 0.4723 0.9389 1.9699 1.0248 0.10348.32E-02 0.5380 0.4620 0.8265 1.9527 1.0157 0.06768.13E-02 0.5484 0.4516 0.7070 1.9267 1.0100 0.04367.95E-02 0.5587 0.4413 0.5810 1.8883 1.0063 0.02797.77E-02 0.5684 0.4316 0.4547 1.8331 1.0040 0.01777.62E-02 0.5769 0.4231 0.3393 1.7585 1.0025 0.01127.49E-02 0.5838 0.4162 0.2417 1.6636 1.0016 0.00717.40E-02 0.5890 0.4110 0.1662 1.5539 1.0010 0.00457.33E-02 0.5927 0.4073 0.1111 1.4387 1.0006 0.00287.29E-02 0.5953 0.4047 0.0726 1.3293 1.0003 0.00187.26E-02 0.5970 0.4030 0.0469 1.2361 1.0002 0.00117.24E-02 0.5981 0.4019 0.0300 1.1628 1.0000 0.00077.22E-02 0.5988 0.4012 0.0191 1.1088 0.9999 0.00047.22E-02 0.5992 0.4008 0.0121 1.0713 0.9997 0.00037.21E-02 0.5995 0.4005 0.0076 1.0460 0.9995 0.00027.21E-02 0.5998 0.4002 0.0048 1.0293 0.9992 0.00017.20E-02 0.5999 0.4001 0.0030 1.0184 0.9987 0.00017.20E-02 0.6000 0.4000 0.0019 1.0113 0.9979 0.00007.20E-02 0.6002 0.3998 0.0012 1.0066 0.9967 0.00007.20E-02 0.6003 0.3997 0.0008 1.0033 0.9948 0.00007.19E-02 0.6006 0.3994 0.0005 1.0006 0.9917 0.00007.19E-02 0.6009 0.3991 0.0003 0.9981 0.9869 0.00007.18E-02 0.6015 0.3985 0.0002 0.9953 0.9794 0.00007.16E-02 0.6024 0.3976 0.0001 0.9913 0.9676 0.00007.14E-02 0.6038 0.3962 0.0001 0.9856 0.9495 0.00007.10E-02 0.6058 0.3942 0.0000 0.9769 0.9221 0.00007.04E-02 0.6090 0.3910 0.0000 0.9635 0.8814 0.00006.96E-02 0.6136 0.3864 0.0000 0.9430 0.8239 0.00006.84E-02 0.6202 0.3798 0.0000 0.9123 0.7465 0.00006.67E-02 0.6294 0.3706 0.0000 0.8673 0.6491 0.00006.45E-02 0.6417 0.3583 0.0000 0.8044 0.5380 0.00006.15E-02 0.6584 0.3416 0.0000 0.7209 0.4224 0.00005.74E-02 0.6814 0.3186 0.0000 0.6191 0.3152 0.00005.15E-02 0.7143 0.2857 0.0000 0.5058 0.2247 0.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.0000
1.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.00001.18E+00 0.0000 1.0000 2.9993 2.9929 1.9999 1.0000
Use Database or literature values as estimates and refine as needed pKa(n) = -log Kd(HB-->B) = log Kp(1)
Ammonia HCl Citric acid Acetic acid Ammonia
0 -1 -2 2.51E+06 2.24E+12 6.34E+11 5.71E+04 1.75E+09
9.2440 -7.0000 10.329 1.45E+11 3.54E+19 7.99E+15 0.00E+00 0.00E+00
6.352 1.94E+14 4.98E+21 0.00E+00 0.00E+00 0.00E+00
0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
pKa Str. Ac. pKa OH pKw Kw
-6.0000 15.7447 14.0000 1.00E-06 5.55E+15 1.00E-14
h5 h6 h7 hAcForte hBaForte
Ammonia HCl
1.0000 0.0000 1.9999 0.00 1.001.0000 0.0000 1.9999 0.00 1.001.0000 0.0000 1.9998 0.00 1.00
or pKw-pKb of bases B Overall protonation constants = ß Prot
Carbonic acid
Phosphoric acid
Ascorbic acid
b Str. Ac. b OH
(if any), from an HiB not included in the MPNLR (e.g., a strong acid)
To be fitted with Solver, besides concentrations (cells in gray) and/or pKas
S(CHRNL-CHcalc)2
Carbonic acid
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-2.5E-05
-2.0E-05
-1.5E-05
-1.0E-05
-5.0E-06
0.0E+00
5.0E-06
1.0E-05
1.5E-05
2.0E-05
2.5E-05Residues (CH, RNL - CH, calc)
Volume (mL)
CH
RN
L-C
Hc
alc
1.0000 0.0000 1.9997 0.00 1.001.0000 0.0000 1.9995 0.00 1.001.0000 0.0000 1.9992 0.00 1.001.0000 0.0000 1.9987 0.00 1.001.0000 0.0000 1.9979 0.00 1.001.0000 0.0000 1.9966 0.00 1.001.0000 0.0000 1.9946 0.00 1.001.0000 0.0000 1.9915 0.00 1.001.0000 0.0000 1.9865 0.00 1.001.0000 0.0000 1.9787 0.00 1.001.0000 0.0000 1.9666 0.00 1.000.9999 0.0000 1.9480 0.00 1.000.9999 0.0000 1.9197 0.00 1.000.9998 0.0000 1.8782 0.00 1.000.9997 0.0000 1.8195 0.00 1.000.9996 0.0000 1.7403 0.00 1.000.9993 0.0000 1.6421 0.00 1.000.9989 0.0000 1.5304 0.00 1.000.9982 0.0000 1.4149 0.00 1.000.9971 0.0000 1.3086 0.00 1.000.9954 0.0000 1.2187 0.00 1.000.9928 0.0000 1.1495 0.00 1.000.9886 0.0000 1.0991 0.00 1.000.9820 0.0000 1.0638 0.00 1.000.9717 0.0000 1.0397 0.00 1.000.9557 0.0000 1.0231 0.00 1.000.9313 0.0000 1.0111 0.00 1.000.8951 0.0000 1.0013 0.00 1.000.8430 0.0000 0.9918 0.00 1.000.7713 0.0000 0.9805 0.00 1.000.6798 0.0000 0.9654 0.00 1.000.5720 0.0000 0.9438 0.00 1.000.4564 0.0000 0.9119 0.00 1.000.3457 0.0000 0.8660 0.00 1.000.2492 0.0000 0.8019 0.00 1.000.1728 0.0000 0.7178 0.00 1.000.1162 0.0000 0.6155 0.00 1.000.0763 0.0000 0.5012 0.00 1.000.0494 0.0000 0.3875 0.00 1.000.0317 0.0000 0.2848 0.00 1.000.0201 0.0000 0.2000 0.00 1.000.0128 0.0000 0.1360 0.00 1.000.0081 0.0000 0.0902 0.00 1.000.0051 0.0000 0.0586 0.00 1.000.0032 0.0000 0.0377 0.00 1.000.0020 0.0000 0.0240 0.00 1.000.0013 0.0000 0.0153 0.00 1.000.0008 0.0000 0.0097 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.00
1.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.001.0000 0.0000 2.0000 0.00 1.00
HCl
1.00E-07 2.13E+10
0.00E+00 4.80E+16
0.00E+00
0.00E+00
0.00E+00
0.00E+00
Carbonic acid