curtipot - pka calculator
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Version 3.3.2 (2008) for MS-Excel® 1997 - 2007
Copyright © 1992 - 2008Prof. Ivano G.R. Gutz
gutz@iq.usp.br
http://www2.iq.usp.br/docente/gutz/Curtipot_.html
pH and Acid-Base Titration Curves:
Analysis and Simulation
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 (2005-2007) and Electrochemistry Communications (2005 -->)
Honored with the National Order of Scientific Merit, Brazil, 2007
Fellow of International Union of Pure and Applied Chemistry
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) to the author;
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);
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);
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 only in the pH calc module
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 3.3.2 (2008) for MS-Excel® 1997 - 2007
Applications
Installation
Remarks
Fast Start
http://www2.iq.usp.br/docente/gutz/Curtipot_.html
pH and Acid-Base Titration Curves:
Analysis and Simulation
The software CurTiPot, version 1.0 for DOS (Disk Operating System, Microsoft), was created in 1991 in Turbo Basic and launched in 1992.
Instituto de Química - Universidade de São Paulo, São Paulo, SP, Brazil Version 2 appeared in 1992. Besides volumetry, it accepts data from titrations with coulometric generation of reactants.
Head of the Chemistry Department of IQ-USP (2004-2006; 2006-2008)
Member of the Editorial Boards of Talanta (2005-2007) and Electrochemistry Communications (2005 -->)
Honored with the National Order of Scientific Merit, Brazil, 2007
Version 3.3, from January 2008, has a frindlier interface with the Database; logarithmic distribution diagram generation overlayed on the titration curve was added.
Version 3.0 for Excel is an evolution of the DOS version. A new Regression module is the most significant improvement. It was released in 2006 (in Portuguese).
Version 3.1 was the first translated to English. It was launched at May 1st, 2006, at the site www2.iq.usp.br/docente/gutz/Curtipot_.html.
Version 3.2, released in December 2006, includes a separate pH_calc module with activity coefficient estimation.
Some 30 thousand copies of CurTiPot 3.1 and 3.2. were downloaded to over 100 countries from the author's site during the first 20 months; 200 other software sites distribute the program.
CurTiPot was written almost during weekends and holidays, in São Paulo and, sometimes, at the beach: http://maps.google.com/maps?hl=en&ie=UTF8&om=1&z=15&ll=-23.822097,-45.464902&spn=0.020101,0.028753&t=h
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) to the author;
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);
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);
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 only in the pH calc module
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;
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;
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. Besides volumetry, it accepts data from titrations with coulometric generation of reactants.
Version 3.3, from January 2008, has a frindlier interface with the Database; logarithmic distribution diagram generation overlayed on the titration curve was added.
Version 3.0 for Excel is an evolution of the DOS version. A new Regression module is the most significant improvement. It was released in 2006 (in Portuguese).
Version 3.1 was the first translated to English. It was launched at May 1st, 2006, at the site www2.iq.usp.br/docente/gutz/Curtipot_.html.
Version 3.2, released in December 2006, includes a separate pH_calc module with activity coefficient estimation.
Some 30 thousand copies of CurTiPot 3.1 and 3.2. were downloaded to over 100 countries from the author's site during the first 20 months; 200 other software sites distribute the program.
CurTiPot was written almost during weekends and holidays, in São Paulo and, sometimes, at the beach: http://maps.google.com/maps?hl=en&ie=UTF8&om=1&z=15&ll=-23.822097,-45.464902&spn=0.020101,0.028753&t=h
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
Use the e-mail: gutz@iq.usp.br
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);
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);
(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;
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. Besides volumetry, it accepts data from titrations with coulometric generation of reactants.
Version 3.3, from January 2008, has a frindlier interface with the Database; logarithmic distribution diagram generation overlayed on the titration curve was added.
module is the most significant improvement. It was released in 2006 (in Portuguese).
www2.iq.usp.br/docente/gutz/Curtipot_.html.
module with activity coefficient estimation.
3.1 and 3.2. were downloaded to over 100 countries from the author's site during the first 20 months; 200 other software sites distribute the program.
CurTiPot was written almost during weekends and holidays, in São Paulo and, sometimes, at the beach: http://maps.google.com/maps?hl=en&ie=UTF8&om=1&z=15&ll=-23.822097,-45.464902&spn=0.020101,0.028753&t=h
maps?hl=en&ie=UTF8&om=1&z=15&ll=-23.822097,-45.464902&spn=0.020101,0.028753&t=h
pH Calculator
Fill out concentrations; Enter; Click button B18.
Acetic acid Ammonia Citric acid EDTA 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
Acetic acid Ammonia Citric acid EDTA 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] =
Acetic acid Ammonia Citric acid EDTA Alanine
% B 99.58 0.43 0.00 94.73 0.53 0.19
% HB 0.42 99.57 61.00 5.26 96.69 99.81
39.00 0.01 2.78 0.00
0.00 0.00 0.00
0.00
0.00
0.00
Solution composition - reagents added, in mol/L
Acid / BaseProtonation
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/LAcid / 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 =
Acetic acid Ammonia Citric acid EDTA Alanine
0.743 1.000 0.069 0.069 0.009 0.743
1.000 0.743 0.304 0.304 0.069 1.000
0.743 0.743 0.304 0.743
1.000 1.000 0.743
1.000
0.743
0.304
Eletrolyte Na+ K+ Ca++ Cl- NO3- ClO4-
0.743 0.743 0.304 0.743 0.743 0.743
at pH = 7.006
Acid / Base Acetic acid Ammonia Citric acid EDTA Alanine
h 0.004 0.996 1.390 0.053 1.022 0.998
% S[HiB]
Activity coefficient (g) of speciesAcid / Base protonation
Phosphoric acid
g B
g HB
g H2B
g H3B
g H4B
g H5B
g H6B
gi
Average protonation (h) of (conjugated) bases
Phosphoric acid
read comment
Fill out concentrations; Enter; Click button B18. 1 2 8
Acid / Base Acetic acid Ammonia Phosphoric acid
Charge of B -1 0 -3
4.757 9.244 2.148
7.199
12.350
SS
0 1.000E-01 Electrolyte
0 1.390E-01 Ion charge 1 1 2
0 -0.161 pKw 13.997
- Davies equation parameters
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]
Stepwise apparent constants recalculated for I =
Acid / Base Acetic acid Ammonia Phosphoric acid
1.79E-07 Charge of B -1 0 -3
4.499 9.244 11.575
6.683
1.37E-07 1.8898
SS
0.000E+00 1.000E-01 pK'w 13.74
6.877
0.10
85.77
14.14
pKas of the acids and bases in the solution
Carbonic acid
pKa1
pKa2
pKa3
pKa4
pKa5
pKa6
Na+ K+ Ca++
'-log of ion activities '-log of ion concentrations
Carbonic acid
[H+]
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
Click on K2 to Q2; select acids/bases; click on J2; read M1
4 5 17 3 pKa(n) = -log Kd(HB-->B) = log Kp(1)
Citric acid EDTA Alanine Carbonic acid Acid / Base
-3 -4 -1 -2 Charge of B
3.128 0.000 2.348 6.352
4.761 1.500 9.867 10.329
6.396 2.000
2.680
6.110
10.170
Cl- - Kw
-1 -1 -1
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
No ion-ion interaction corrections (unity activity coefficients)
6.862 "p[H]" 7.393 "p[OH]" 6.604
Stepwise apparent constants recalculated for I = 0.22200
Citric acid EDTA Alanine Carbonic acid Acid / Base
-3 -4 -1 -2 Charge of B
5.621 9.137 9.609 9.813
4.245 5.335 2.348 6.094
2.8698 2.1635
1.7418
1.5000000605802
0.2582347081289
K'w
Overall protonation constants = bp = SKp (calculated by the program)
bp1
bp2
bp3
bp4
bp5
bp6
NO3- ClO4
-
b'p1
b'p2
b'p3
b'p4
b'p5
b'p6
pKa(n) = -log Kd(HB-->B) = log Kp(1)
Acetic acid Ammonia Citric acid EDTA Alanine
-1 0 -3 -3 -4 -1
5.715E+04 1.754E+09 2.239E+12 2.489E+06 1.479E+10 7.362E+09
3.540E+19 1.435E+11 1.905E+16 1.641E+12
4.977E+21 1.928E+14 9.120E+18
9.120E+20
2.884E+22
2.884E+22
1.01E-14
Overall apparent protonation constants recalculated for I = 0.22200
Acetic acid Ammonia Citric acid EDTA Alanine
-1 0 -3 -3 -4 -1
3.15E+04 1.75E+09 3.76E+11 4.18E+05 1.37E+09 4.06E+09
1.81E+18 7.34E+09 2.97E+14 9.05E+11
1.40E+20 5.44E+12 4.32E+16
2.39E+18
7.54E+19
1.37E+20
1.82E-14
Overall protonation constants = bp = SKp (calculated by the program)
Phosphoric acid
Phosphoric acid
Click on J2 to use these pKas in the pH calculation
Carbonic acid Acid / Base Acetic acid Ammonia Citric acid
-2 Charge of B -1 0 -3 -3
2.133E+10 4.757 9.244 2.148 3.128
4.797E+16 7.199 4.761
12.350 6.396
Carbonic acid
-2
6.49E+09
8.06E+15
pKas loaded from the Database
Phosphoric acid
pKa1 = logKpn
pKa2 = logKpn-1
pKa3 = logKpn-2
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
Click on J2 to use these pKas in the pH calculation
EDTA Alanine Carbonic acid
-4 -1 -2
0.000 2.348 6.352
1.500 9.867 10.329
2.000
2.680
6.110
10.170
Virtual Titrator – Simulation of curves
EDTA Acetic acid Ammonia HCl
[B]
[HB]
0.05
0 0.05 0 0 0 0
0 0.15 0 0 0 0
Titrant Strong ACID Strong BASE Carbonic ac.
[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. factor
Titrand (sample) and titrant (standard) composition (concentrations in mol/L)
TitrandSpecies
Phosphoric acid
L-Glutamic acid
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
S[HiB]
S[H]
Volumes of titrand and titrant (in mL)
[H2B]
S[HiB] Nº of titrant additions
S[H]
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 0.1 mol/L NaOH)
Volume of titrant (mL)
pH
(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-017.077 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 1.552E-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
with "error" (do not use)
simulated with "error"
Titrand (sample)
read instructions
5 8 98
Acid / Base EDTA Phosphoric acid L-Glutamic acid
Charge of B -4 -3 -1
0.000 2.148 2.230
1.500 7.199 4.420
2.000 12.350 9.950
2.680
6.110SS 10.170
0 5.000E-02 pKw 13.997
0 1.500E-01
Sum
(initial vol.)
20.00 Titration speed
S pH= 0.000 Slower 0S Vol= 0.000 Faster delay (s)
Dill. Factor h1 h2 h3 h4 h5
pKas of the acids and bases in the solution
Carbonic acid
pKa1
pKa2
pKa3
pKa4
pKa5
pKa6
of titrand and titrant (in mL)
Dispersion simulation
Nº of titrant additions
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 0.1 mol/L NaOH)
Volume of titrant (mL)
pH
EDTA Phosphoric acid L-Glutamic acid Acetic acid Ammonia
0.000E+00 2.68739.735E-02 2.57291.700E-01 2.45012.234E-01 2.33312.614E-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 (buret)
Click on K2 to Q2; select acids/bases; click on J2; read M1
1 2 6 3
Acetic acid Ammonia HCl Carbonic acid Strong ACID
-1 0 -1 -2 -1
4.757 9.244 -7.000 6.352 -6
10.329
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
HCl Carbonic acidStrong ACID Strong BASE Carbonic ac.
1.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00001.00000.99990.99990.99990.99980.99960.9994
Titrant Titrand
Strong BASE Carbonic ac. Acid / Base EDTA
-1 -2 Charge of B -4 -3 -1
15.745 6.352 1.479E+10 2.239E+12 8.913E+09
10.329 1.905E+16 3.540E+19 2.344E+14
9.120E+18 4.977E+21 3.981E+16
9.120E+20
2.884E+22
2.884E+22
Kw 1.007E-14
Overall protonation constants = bp = SKp (calculated by the program)
Phosphoric acid
L-Glutamic acid
bp1
bp2
bp3
bp4
bp5
bp6
pKa(n) = -log Kd(HB-->B) = log Kp(1)
Titrant
Acetic acid Ammonia HCl Carbonic acid Strong ACID Strong BASE
-1 0 -1 -2 -1 -1
5.715E+04 1.754E+09 1.000E-07 2.133E+10 1.000E-06 5.559E+15
4.797E+16
SKp (calculated by the program)
Click on J2 to use these pKas in the Simulation
Carbonic ac. Acid / Base EDTA Acetic acid
-2 Charge of B -4 -3 -1 -1
2.133E+10 0.000 2.148 2.230 4.757
4.797E+16 1.500 7.199 4.420
2.000 12.350 9.950
2.680
6.110
10.170
pKas loaded from the Database
Titrand
Phosphoric acid
L-Glutamic acid
pKa1 = logKpn
pKa2 = logKpn-1
pKa3 = logKpn-2
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
Click on J2 to use these pKas in the Simulation
Ammonia HCl Carbonic acid
0 -1 -2
9.244 -7.000 6.352
10.329
Curvas anteriores retidas
Vol
1
03.1648025.5508217.2044498.2847328.9634679.379517
9.63079.7809579.8703479.9233519.9547199.9732629.9842159.9906839.9945019.9967559.998085
9.998879.9993349.9996099.999772
9.999879.99993
9.99997110
10.0000410.0000810.0001510.0002610.0004510.0007610.0012910.0021910.0037110.0062810.0106510.01805
10.030610.0518810.0880210.1494610.25414
10.433210.7415111.2784812.23258
13.989617.44934
25.257550
Curvas anteriores retidas
pH Vol pH Vol pH Vol pH Vol pH
1 2 2 3 3 4 4 5 5
1.30103 0 1.838538 0 1.301031.530077 2.049407 2.050888 3.165531 1.5301371.759125 3.938869 2.263239 5.551868 1.7592451.988172 5.618284 2.475589 7.205499 1.988352
2.21722 7.032329 2.687939 8.285625 2.217462.446267 8.170884 2.900289 8.964158 2.4465672.675315 9.08299 3.112639 9.380021 2.6756752.904362 9.858687 3.32499 9.631052 2.904782
3.13341 10.60375 3.53734 9.781198 3.133893.362457 11.41871 3.74969 9.870507 3.3629973.591505 12.37769 3.96204 9.923457 3.5921053.820552 13.50223 4.174391 9.954788 3.821212
4.0496 14.74101 4.386741 9.973306 4.050324.278647 15.98032 4.599091 9.984243 4.2794274.507695 17.09362 4.811441 9.990701 4.5085354.736742 17.99712 5.023791 9.994512 4.737642
4.96579 18.67074 5.236142 9.996762 4.966755.194837 19.14162 5.448492 9.99809 5.1958575.423885 19.45613 5.660842 9.998873 5.4249655.652932 19.65993 5.873192 9.999336 5.654072
5.88198 19.78955 6.085542 9.99961 5.883186.111027 19.87128 6.297893 9.999772 6.1122876.340075 19.92293 6.510243 9.99987 6.3413956.569122 19.95629 6.722593 9.999931 6.570502
6.79817 19.97918 6.934943 9.999971 6.799617.027217 19.99705 7.147293 10 7.0287177.256265 20.01421 7.359644 10.00004 7.2578257.485312 20.0348 7.571994 10.00008 7.486932
7.71436 20.06374 7.784344 10.00015 7.716047.943407 20.10787 7.996694 10.00026 7.9451478.172455 20.17736 8.209045 10.00045 8.1742558.401502 20.28762 8.421395 10.00076 8.403362
8.63055 20.46167 8.633745 10.00129 8.632478.859597 20.73226 8.846095 10.00218 8.8615779.088645 21.1421 9.058445 10.0037 9.0906859.317692 21.7385 9.270796 10.00627 9.319792
9.54674 22.55746 9.483146 10.01063 9.54899.775787 23.59709 9.695496 10.01802 9.77800710.00483 24.79377 9.907846 10.03054 10.0071110.23388 26.02813 10.1202 10.0518 10.2362210.46293 27.17152 10.33255 10.0879 10.4653310.69198 28.14247 10.5449 10.14927 10.6944410.92102 28.93161 10.75725 10.25386 10.9235411.15007 29.59039 10.9696 10.43277 11.1526511.37912 30.21046 11.18195 10.74088 11.3817611.60817 30.91664 11.3943 11.27756 11.6108711.83721 31.88401 11.60665 12.23125 11.8399712.06626 33.38986 11.819 13.98773 12.0690812.29531 35.93712 12.03135 17.44677 12.2981912.52436 40.57981 12.2437 25.25432 12.5273
12.7534 50 12.45605 50 12.7564
Vol pH Vol pH Vol pH Vol pH Vol
6 6 7 7 8 8 9 9 10
pH Vol pH Vol pH Vol pH
10 11 11 12 12 13 13
Distribution Diagrams and Protonation Curves
Acid/base system Overall protonation constants
8 for the pKas
2.148
of the acid/base system 7.199
Phosphoric acid 12.350
a) as a function of pH e b) overlayed on
1
Charge of B -3 Protonations
pKa1 = logKpn b1
pKa2 = logKpn-1 b2
pKa3 = logKpn-2 b3
pKa4 = logKpn-3 b4
pKa5 = logKpn-4 b5
pKa6 = logKpn-5 b6
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
1.00Distribution of HiB species
pH
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 14.0-8.00
-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
3.5Average protonation (h) of the base B
pH
av
era
ge
pro
ton
ati
on
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—>
read comment
Overall protonation constants Color coding of species
2.239E+12
3.540E+19 Data ID on curves
4.977E+21 How to copy/paste a curve
How to change the axis of a curve
3
bp a B
a HB
a H2B
a H3B
a H4B
a 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
1.00Distribution 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 along a titration
Volume (mL)
ai
<— aHiB aB—>
pH
7
0
1414
0
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 10.0 20.0 30.0 40.0 50.0 60.0
-8.00
-7.00
-6.00
-5.00
-4.00
-3.00
-2.00
-1.00
0.00Distribution of HiB species along a titration
Volume (mL)
lo
g a
i
<— aHiB aB—> 14
pH
7
0
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
3.5Average protonation (h) of the base B
pH
av
era
ge
pro
ton
ati
on
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
3.0Average protonation (h) of the base along a titration
Volume (mL)
av
era
ge
pro
ton
ati
on
14
pH
7
0
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 10.0 20.0 30.0 40.0 50.0 60.0
-8.00
-7.00
-6.00
-5.00
-4.00
-3.00
-2.00
-1.00
0.00Distribution of HiB species along a titration
Volume (mL)
lo
g a
i
<— aHiB aB—> 14
pH
7
0
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
Molar fraction of each species as a funciton of pH
alpha 0
pH h B0.000 2.993 0.0000.200 2.989 0.0000.400 2.982 0.0000.600 2.972 0.0000.800 2.957 0.0001.000 2.934 0.0001.200 2.899 0.0001.400 2.848 0.0001.600 2.779 0.0001.800 2.690 0.0002.000 2.584 0.0002.200 2.470 0.0002.400 2.359 0.0002.600 2.261 0.0002.800 2.182 0.0003.000 2.123 0.0003.200 2.081 0.0003.400 2.053 0.0003.600 2.034 0.0003.800 2.021 0.0004.000 2.013 0.0004.200 2.008 0.0004.400 2.004 0.0004.600 2.001 0.0004.800 1.998 0.0005.000 1.995 0.0005.200 1.991 0.0005.400 1.985 0.0005.600 1.976 0.0005.800 1.962 0.0006.000 1.941 0.0006.200 1.909 0.0006.400 1.863 0.0006.600 1.799 0.0006.800 1.715 0.0007.000 1.613 0.0007.200 1.499 0.0007.400 1.386 0.0007.600 1.284 0.0007.800 1.200 0.000
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 along a titration
Volume (mL)
ai
<— aHiB aB—>
pH
7
0
1414
0
0.0 10.0 20.0 30.0 40.0 50.0 60.0-8.00
-7.00
-6.00
-5.00
-4.00
-3.00
-2.00
-1.00
0.00Distribution of HiB species along a titration
Volume (mL)
lo
g a
i
<— aHiB aB—> 14
pH
7
0
8.000 1.136 0.0008.200 1.091 0.0008.400 1.059 0.0008.600 1.038 0.0008.800 1.024 0.0009.000 1.015 0.0009.200 1.009 0.0019.400 1.005 0.0019.600 1.002 0.0029.800 1.000 0.003
10.000 0.997 0.00410.200 0.994 0.00710.400 0.990 0.01110.600 0.983 0.01710.800 0.973 0.02711.000 0.957 0.04311.200 0.934 0.06611.400 0.899 0.10111.600 0.849 0.15111.800 0.780 0.22012.000 0.691 0.30912.200 0.586 0.41412.400 0.471 0.52912.600 0.360 0.64012.800 0.262 0.73813.000 0.183 0.81713.200 0.124 0.87613.400 0.082 0.91813.600 0.053 0.94713.800 0.034 0.96614.000 0.022 0.978
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
3.0Average protonation (h) of the base along a titration
Volume (mL)
av
era
ge
pro
ton
ati
on
14
pH
7
0
0.0 10.0 20.0 30.0 40.0 50.0 60.0-8.00
-7.00
-6.00
-5.00
-4.00
-3.00
-2.00
-1.00
0.00Distribution of HiB species along a titration
Volume (mL)
lo
g a
i
<— aHiB aB—> 14
pH
7
0
Simulated titration curve
Titration curve under Evaluation
Titration curve under Regression
No titration curve
Molar fraction of each species as a funciton of pH Molar fraction of each species during titration
alpha 1 alpha 2 alpha 3 alpha 4 alpha 5 alpha 6
HB Vol pH0.000 0.007 0.993 0.000 1.8060.000 0.011 0.989 2.157 2.0200.000 0.018 0.982 4.096 2.2350.000 0.028 0.972 5.754 2.4490.000 0.043 0.957 7.077 2.6640.000 0.066 0.934 8.061 2.8780.000 0.101 0.899 8.749 3.0930.000 0.152 0.848 9.210 3.3070.000 0.221 0.779 9.508 3.5220.000 0.310 0.690 9.697 3.7360.000 0.416 0.584 9.817 3.9510.000 0.530 0.470 9.894 4.1650.000 0.641 0.359 9.944 4.3800.000 0.739 0.261 9.982 4.5940.000 0.818 0.182 10.014 4.8090.000 0.877 0.123 10.050 5.0230.000 0.918 0.081 10.098 5.2380.000 0.947 0.053 10.170 5.4520.000 0.966 0.034 10.282 5.6670.000 0.978 0.022 10.457 5.8810.001 0.986 0.014 10.730 6.0960.001 0.990 0.009 11.144 6.3100.002 0.993 0.006 11.748 6.5250.003 0.994 0.004 12.577 6.7390.004 0.994 0.002 13.626 6.9540.006 0.992 0.001 14.824 7.1680.010 0.989 0.001 16.044 7.3830.016 0.984 0.001 17.146 7.5980.025 0.975 0.000 18.041 7.8120.038 0.961 0.000 18.706 8.0270.059 0.940 0.000 19.169 8.2410.091 0.909 0.000 19.478 8.4560.137 0.863 0.000 19.677 8.6700.201 0.799 0.000 19.804 8.8850.285 0.715 0.000 19.886 9.0990.387 0.613 0.000 19.941 9.3140.501 0.499 0.000 19.982 9.5280.614 0.386 0.000 20.018 9.7430.716 0.284 0.000 20.059 9.9570.800 0.200 0.000 20.115 10.172
Options of the A8 slider
H2B H3B H4B H5B H6B
0.863 0.137 0.000 20.200 10.3860.909 0.091 0.000 20.333 10.6010.941 0.059 0.000 20.548 10.8150.962 0.038 0.000 20.896 11.0300.975 0.024 0.000 21.459 11.2440.984 0.016 0.000 22.365 11.4590.989 0.010 0.000 23.818 11.6730.993 0.006 0.000 26.155 11.8880.994 0.004 0.000 29.983 12.1020.995 0.002 0.000 36.644 12.3170.994 0.002 0.000 50.000 12.5310.992 0.001 0.0000.988 0.001 0.0000.982 0.000 0.0000.972 0.000 0.0000.957 0.000 0.0000.934 0.000 0.0000.899 0.000 0.0000.849 0.000 0.0000.780 0.000 0.0000.691 0.000 0.0000.585 0.000 0.0000.471 0.000 0.0000.360 0.000 0.0000.262 0.000 0.0000.183 0.000 0.0000.124 0.000 0.0000.082 0.000 0.0000.053 0.000 0.0000.034 0.000 0.0000.022 0.000 0.000
Simulated titration curve
Titration curve under Evaluation
Titration curve under Regression
No titration curve
Molar fraction of each species during titration
alpha 0 alpha 1 alpha 2 alpha 3 alpha 4 alpha 5 alpha 6
h B HB2.687 0.000 0.000 0.313 0.6872.573 0.000 0.000 0.427 0.5732.450 0.000 0.000 0.550 0.4502.333 0.000 0.000 0.667 0.3332.234 0.000 0.000 0.766 0.2342.157 0.000 0.000 0.843 0.1572.102 0.000 0.000 0.898 0.1022.065 0.000 0.000 0.935 0.0652.040 0.000 0.000 0.959 0.0412.025 0.000 0.000 0.975 0.0252.015 0.000 0.001 0.984 0.0152.009 0.000 0.001 0.990 0.0102.004 0.000 0.002 0.993 0.0062.001 0.000 0.002 0.994 0.0041.998 0.000 0.004 0.994 0.0021.995 0.000 0.007 0.992 0.0011.990 0.000 0.011 0.988 0.0011.983 0.000 0.018 0.982 0.0001.972 0.000 0.029 0.971 0.0001.954 0.000 0.046 0.954 0.0001.927 0.000 0.073 0.927 0.0001.886 0.000 0.114 0.885 0.0001.825 0.000 0.175 0.825 0.0001.742 0.000 0.258 0.742 0.0001.637 0.000 0.363 0.637 0.0001.518 0.000 0.482 0.518 0.0001.396 0.000 0.604 0.396 0.0001.285 0.000 0.715 0.285 0.0001.196 0.000 0.804 0.196 0.0001.129 0.000 0.870 0.129 0.0001.083 0.000 0.917 0.083 0.0001.052 0.000 0.947 0.052 0.0001.032 0.000 0.967 0.033 0.0001.020 0.000 0.979 0.020 0.0001.012 0.001 0.987 0.012 0.0001.007 0.001 0.991 0.008 0.0001.003 0.001 0.994 0.005 0.0001.000 0.002 0.995 0.003 0.0000.998 0.004 0.994 0.002 0.0000.994 0.007 0.992 0.001 0.000
Options of the A8 slider
H2B H3B H4B H5B H6B
0.990 0.011 0.989 0.001 0.0000.983 0.017 0.982 0.000 0.0000.972 0.028 0.971 0.000 0.0000.955 0.046 0.954 0.000 0.0000.927 0.073 0.927 0.000 0.0000.886 0.114 0.886 0.000 0.0000.826 0.174 0.826 0.000 0.0000.744 0.256 0.744 0.000 0.0000.639 0.361 0.639 0.000 0.0000.519 0.481 0.519 0.000 0.0000.397 0.603 0.397 0.000 0.000
logarithm of molar fraction of each species as a funciton of pH
scaling scaling log alpha 0 log alpha 1 log alpha 2 log alpha 3
pH/14 n*pH/14 [H] [OH] B HB0.129 0.387 0.000 14.000 -21.700 -9.350 -2.151 -0.0030.144 0.433 0.200 13.800 -21.102 -8.952 -1.953 -0.0050.160 0.479 0.400 13.600 -20.505 -8.555 -1.756 -0.0080.175 0.525 0.600 13.400 -19.909 -8.159 -1.560 -0.0120.190 0.571 0.800 13.200 -19.316 -7.766 -1.367 -0.0190.206 0.617 1.000 13.000 -18.727 -7.377 -1.178 -0.0300.221 0.663 1.200 12.800 -18.143 -6.993 -0.994 -0.0460.236 0.709 1.400 12.600 -17.568 -6.618 -0.819 -0.0710.252 0.755 1.600 12.400 -17.005 -6.255 -0.656 -0.1080.267 0.801 1.800 12.200 -16.458 -5.908 -0.509 -0.1610.282 0.847 2.000 12.000 -15.930 -5.580 -0.381 -0.2330.298 0.893 2.200 11.800 -15.425 -5.275 -0.276 -0.3280.313 0.939 2.400 11.600 -14.942 -4.992 -0.193 -0.4450.328 0.985 2.600 11.400 -14.480 -4.730 -0.131 -0.5830.343 1.030 2.800 11.200 -14.036 -4.486 -0.087 -0.7390.359 1.076 3.000 11.000 -13.606 -4.256 -0.057 -0.9090.374 1.122 3.200 10.800 -13.186 -4.036 -0.037 -1.0890.389 1.168 3.400 10.600 -12.773 -3.823 -0.024 -1.2760.405 1.214 3.600 10.400 -12.364 -3.614 -0.015 -1.4670.420 1.260 3.800 10.200 -11.959 -3.409 -0.010 -1.6620.435 1.306 4.000 10.000 -11.555 -3.205 -0.006 -1.8580.451 1.352 4.200 9.800 -11.153 -3.003 -0.004 -2.0560.466 1.398 4.400 9.600 -10.752 -2.802 -0.003 -2.2550.481 1.444 4.600 9.400 -10.352 -2.602 -0.003 -2.4550.497 1.490 4.800 9.200 -9.952 -2.402 -0.003 -2.6550.512 1.536 5.000 9.000 -9.552 -2.202 -0.003 -2.8550.527 1.582 5.200 8.800 -9.154 -2.004 -0.005 -3.0570.543 1.628 5.400 8.600 -8.756 -1.806 -0.007 -3.2590.558 1.674 5.600 8.400 -8.360 -1.610 -0.011 -3.4630.573 1.720 5.800 8.200 -7.966 -1.416 -0.017 -3.6690.589 1.766 6.000 8.000 -7.576 -1.226 -0.027 -3.8790.604 1.812 6.200 7.800 -7.190 -1.041 -0.042 -4.0930.619 1.858 6.400 7.600 -6.813 -0.863 -0.064 -4.3160.635 1.904 6.600 7.400 -6.446 -0.697 -0.098 -4.5500.650 1.950 6.800 7.200 -6.095 -0.545 -0.146 -4.7980.665 1.996 7.000 7.000 -5.762 -0.412 -0.213 -5.0650.681 2.042 7.200 6.800 -5.450 -0.301 -0.302 -5.3530.696 2.088 7.400 6.600 -5.162 -0.212 -0.413 -5.6650.711 2.134 7.600 6.400 -4.895 -0.145 -0.546 -5.9980.727 2.180 7.800 6.200 -4.647 -0.097 -0.698 -6.350
H2B H3B
0.742 2.226 8.000 6.000 -4.414 -0.064 -0.865 -6.7170.757 2.272 8.200 5.800 -4.191 -0.041 -1.042 -7.0940.773 2.318 8.400 5.600 -3.977 -0.027 -1.228 -7.4800.788 2.363 8.600 5.400 -3.767 -0.017 -1.418 -7.8700.803 2.409 8.800 5.200 -3.561 -0.011 -1.612 -8.2640.818 2.455 9.000 5.000 -3.357 -0.007 -1.808 -8.6600.834 2.501 9.200 4.800 -3.155 -0.005 -2.006 -9.0580.849 2.547 9.400 4.600 -2.953 -0.003 -2.204 -9.4560.864 2.593 9.600 4.400 -2.752 -0.002 -2.403 -9.8550.880 2.639 9.800 4.200 -2.552 -0.002 -2.603 -10.2550.895 2.685 10.000 4.000 -2.353 -0.003 -2.804 -10.656
10.200 3.800 -2.153 -0.003 -3.004 -11.05610.400 3.600 -1.955 -0.005 -3.206 -11.45810.600 3.400 -1.758 -0.008 -3.409 -11.86110.800 3.200 -1.562 -0.012 -3.613 -12.26511.000 3.000 -1.369 -0.019 -3.820 -12.67211.200 2.800 -1.180 -0.030 -4.031 -13.08311.400 2.600 -0.996 -0.046 -4.247 -13.49911.600 2.400 -0.821 -0.071 -4.472 -13.92411.800 2.200 -0.658 -0.108 -4.709 -14.36112.000 2.000 -0.510 -0.160 -4.961 -14.81312.200 1.800 -0.382 -0.232 -5.233 -15.28512.400 1.600 -0.277 -0.327 -5.528 -15.78012.600 1.400 -0.194 -0.444 -5.845 -16.29712.800 1.200 -0.132 -0.582 -6.183 -16.83513.000 1.000 -0.088 -0.738 -6.539 -17.39113.200 0.800 -0.057 -0.907 -6.908 -17.96013.400 0.600 -0.037 -1.087 -7.288 -18.54013.600 0.400 -0.024 -1.274 -7.675 -19.12713.800 0.200 -0.015 -1.465 -8.066 -19.71814.000 0.000 -0.010 -1.660 -8.461 -20.312
logarithm of molar fraction of each species as a funciton of pH logarithm of molar fraction of each species during titration
log alpha 4 log alpha 5 log alpha 6 same same log alpha 0 log alpha 1 log alpha 2
Vol pH B HB-16.442 -5.898 -0.505-15.878 -5.548 -0.369-15.339 -5.224 -0.260-14.826 -4.925 -0.176-14.337 -4.651 -0.116-13.866 -4.395 -0.074-13.410 -4.153 -0.047-12.963 -3.921 -0.029-12.523 -3.695 -0.018-12.087 -3.474 -0.011-11.654 -3.255 -0.007-11.223 -3.038 -0.005-10.792 -2.822 -0.003-10.363 -2.607 -0.003
-9.934 -2.393 -0.003-9.505 -2.179 -0.003-9.078 -1.966 -0.005-8.652 -1.754 -0.008-8.228 -1.545 -0.013-7.806 -1.338 -0.020-7.390 -1.136 -0.033-6.981 -0.941 -0.053-6.582 -0.757 -0.083-6.199 -0.589 -0.129-5.837 -0.441 -0.196-5.498 -0.317 -0.286-5.186 -0.219 -0.403-4.898 -0.146 -0.544-4.633 -0.095 -0.708-4.384 -0.060 -0.888-4.147 -0.038 -1.080-3.918 -0.023 -1.280-3.694 -0.015 -1.486-3.474 -0.009 -1.695-3.257 -0.006 -1.906-3.040 -0.004 -2.118-2.825 -0.003 -2.332-2.610 -0.002 -2.546-2.395 -0.003 -2.761-2.182 -0.003 -2.976
H4B H5B H6B H2B
-1.969 -0.005 -3.192-1.757 -0.008 -3.409-1.548 -0.013 -3.629-1.341 -0.020 -3.851-1.139 -0.033 -4.078-0.944 -0.052 -4.312-0.760 -0.083 -4.557-0.591 -0.129 -4.817-0.442 -0.195 -5.098-0.318 -0.285 -5.402-0.220 -0.401 -5.733
logarithm of molar fraction of each species during titration
log alpha 3 log alpha 4 log alpha 5 log alpha 6 scaling
pH (-8 a 0)-0.163 -6.968-0.242 -6.845-0.347 -6.723-0.477 -6.600-0.632 -6.478-0.805 -6.355-0.992 -6.233-1.189 -6.110-1.392 -5.987-1.600 -5.865-1.810 -5.742-2.022 -5.620-2.235 -5.497-2.449 -5.375-2.664 -5.252-2.879 -5.129-3.095 -5.007-3.312 -4.884-3.532 -4.762-3.754 -4.639-3.981 -4.517-4.215 -4.394-4.460 -4.271-4.721 -4.149-5.002 -4.026-5.307 -3.904-5.638 -3.781-5.994 -3.659-6.372 -3.536-6.766 -3.413-7.173 -3.291-7.587 -3.168-8.008 -3.046-8.431 -2.923-8.857 -2.801-9.284 -2.678-9.712 -2.555
-10.140 -2.433-10.570 -2.310-10.999 -2.188
H3B H4B H5B H6B
-11.430 -2.065-11.862 -1.943-12.296 -1.820-12.732 -1.697-13.174 -1.575-13.622 -1.452-14.082 -1.330-14.557 -1.207-15.052 -1.085-15.571 -0.962-16.116 -0.839
Degree of smoothing
(0 to 100%) 90
Interpolated points 100
Volume pH Interp. Vol. Fitted pH dpH/dV
0.000 2.265 0.0000 2.2628 0.0293 0.00002.499 2.386 0.5051 2.2781 0.0321 0.00574.618 2.664 1.0101 2.2963 0.0408 0.01146.278 2.784 1.5152 2.3202 0.0552 0.01717.499 3.059 2.0202 2.3529 0.0753 0.02288.355 3.302 2.5253 2.3973 0.1011 0.02758.934 3.437 3.0303 2.4542 0.1220 0.01399.318 3.552 3.5354 2.5182 0.1292 0.00049.569 3.823 4.0404 2.5824 0.1227 -0.01329.734 3.891 4.5455 2.6399 0.1026 -0.02689.844 4.301 5.0505 2.6858 0.0830 -0.00739.922 4.118 5.5556 2.7280 0.0883 0.01779.984 4.422 6.0606 2.7792 0.1188 0.0427
10.042 4.841 6.5657 2.8514 0.1660 0.037910.108 5.186 7.0707 2.9426 0.1904 0.010410.198 5.192 7.5758 3.0391 0.1879 -0.005410.328 5.380 8.0808 3.1369 0.2075 0.044110.525 5.567 8.5859 3.2590 0.3024 0.202710.825 5.768 9.0909 3.4881 0.6572 0.519411.278 6.083 9.5960 3.9810 1.3338 0.741611.953 6.222 10.1010 4.8038 1.7494 -0.308612.926 6.444 10.6061 5.5487 1.1537 -0.630614.267 6.617 11.1111 5.9890 0.6246 -0.419516.007 6.828 11.6162 6.2152 0.3059 -0.211118.090 6.995 12.1212 6.3331 0.1884 -0.061120.362 7.224 12.6263 6.4154 0.1428 -0.029122.596 7.537 13.1313 6.4827 0.1273 -0.008224.584 7.631 13.6364 6.5453 0.1216 -0.003226.199 7.783 14.1414 6.6063 0.1208 0.001727.418 7.983 14.6465 6.6678 0.1221 -0.001028.288 8.285 15.1515 6.7287 0.1183 -0.006328.885 8.406 15.6566 6.7864 0.1093 -0.011529.284 8.629 16.1616 6.8383 0.0955 -0.013629.547 8.798 16.6667 6.8835 0.0844 -0.008429.720 9.096 17.1717 6.9244 0.0785 -0.003329.836 9.085 17.6768 6.9636 0.0778 0.001929.918 9.400 18.1818 7.0038 0.0822 0.006529.983 9.451 18.6869 7.0472 0.0900 0.009030.045 9.812 19.1919 7.0952 0.1003 0.011430.116 10.285 19.6970 7.1489 0.1130 0.013830.212 10.295 20.2020 7.2097 0.1282 0.016230.354 10.522 20.7071 7.2784 0.1424 0.008830.570 10.628 21.2121 7.3516 0.1452 -0.003230.905 10.915 21.7172 7.4231 0.1360 -0.015131.427 11.085 22.2222 7.4869 0.1146 -0.0271
Evaluation of Real and Simulated Titration Data by Derivatives with Interpolation
Interpolation and smoothing by cubic splines
d2pH/dV2
Assisted calculation of concentrationsVol. of titrand (sample)
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
2.00smoothed data derivatives 2nd derivative
Volume (mL)
dp
H/d
V
0.0000 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
14.0000
raw data smoothed data
Volume (mL)
pH
32.239 11.226 22.7273 7.5369 0.0821 -0.0324 Sample Water33.495 11.385 23.2323 7.5713 0.0564 -0.0184 20 035.422 11.677 23.7374 7.5963 0.0449 -0.0044 Vol. Inflection38.365 11.805 24.2424 7.6191 0.0475 0.0095 1ª 10.0242.878 12.007 24.7475 7.6466 0.0635 0.0195 2ª 30.0250.000 12.224 25.2525 7.6838 0.0839 0.0210 3ª
25.7576 7.7317 0.1060 0.0226 4ª26.2626 7.7911 0.1296 0.0242 5ª26.7677 7.8629 0.1552 0.0264 6ª27.2727 7.9482 0.1829 0.0285 7ª27.7778 8.0485 0.2170 0.0422 8ª28.2828 8.1704 0.2689 0.0606 9ª28.7879 8.3443 0.4662 0.3326 10ª29.2929 8.6892 0.9508 0.629429.7980 9.3414 1.6279 0.5750 Results of the Example: 30.3030 10.2021 1.5367 -0.6649 0,0501 mol/L H3PO4 and 0,0499 mol/L NaH2PO430.8081 10.8020 0.8563 -0.5952 Remember: half of the determined H2PO4- comes from the H3PO431.3131 11.1038 0.3852 -0.325231.8182 11.2345 0.1605 -0.143132.3232 11.2920 0.0909 -0.013232.8283 11.3363 0.0880 0.007333.3333 11.3843 0.1056 0.027733.8384 11.4454 0.1349 0.021734.3434 11.5175 0.1475 0.003434.8485 11.5913 0.1416 -0.015035.3535 11.6575 0.1172 -0.033435.8586 11.7080 0.0838 -0.029536.3636 11.7434 0.0577 -0.022236.8687 11.7675 0.0390 -0.014837.3737 11.7841 0.0278 -0.007537.8788 11.7969 0.0240 -0.000138.3838 11.8096 0.0276 0.007038.8889 11.8252 0.0341 0.005839.3939 11.8438 0.0394 0.004739.8990 11.8648 0.0436 0.003640.4040 11.8877 0.0466 0.002440.9091 11.9118 0.0485 0.001341.4141 11.9365 0.0493 0.000241.9192 11.9614 0.0489 -0.000942.4242 11.9858 0.0474 -0.002142.9293 12.0091 0.0448 -0.003143.4343 12.0309 0.0418 -0.002843.9394 12.0513 0.0390 -0.002644.4444 12.0704 0.0365 -0.002444.9495 12.0882 0.0342 -0.002245.4545 12.1049 0.0321 -0.002045.9596 12.1206 0.0302 -0.001746.4646 12.1355 0.0285 -0.001546.9697 12.1495 0.0271 -0.001347.4747 12.1629 0.0259 -0.001147.9798 12.1757 0.0249 -0.000948.4848 12.1881 0.0241 -0.000748.9899 12.2001 0.0236 -0.000449.4949 12.2119 0.0232 -0.0002
50.0000 12.2236 0.0231 0.0000
Color coding
Volume dpH/dV D o n o t c h a n g e
Initial volume 0.000 Maximum 10.02093 1.775186 C h a n g e c r i t e r i o u s l y
Final volume 50.000 Minimum Fill out, change or leave blank
How to change the axis of a curveConcentration of How to copy/paste a curve
Evaluation of Real and Simulated Titration Data by Derivatives with Interpolation
Fitting range (zoom)Inflection
auto-finder
Assisted calculation of concentrations (optional)Vol. of titrand (sample)
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
2.00smoothed data derivatives 2nd derivative
Volume (mL)
dp
H/d
V
0.0000 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
14.0000
raw 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 (sVol=0.05 mL and spH=0.05)
Total Data ID on curves
20 0.1n (mols) delta n [species]
0.001002 0.001002 0.05010.003002 0.002 0.1
Results of the Example: 0,0501 mol/L H3PO4 and 0,0499 mol/L NaH2PO4Remember: half of the determined H2PO4- comes from the H3PO4
titrant (mol/L)
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
Titration Data Analysis - Multiple Regression
Citric acid Phosphoric acid Ascorbic acid Acetic acid Ammonia
[B] 1.25748925E-09 0 1.41193601E-13 0 0
[HB] 1.63936634E-05 0 0.000456023002 0 0
0.004952765302 0 0.030071734876 0 0
0.034835294201 0 2.02922506E-29 0 0
9.46653875E-28 0 1.06292336E-31 0 0
4.95864425E-30 0 5.56767257E-34 0 0
2.59737518E-32 0 2.91638879E-36 0 0
0.03980445442 0 0.03052775788 0 00.114427806871 0 0.060599492755 0 0
max. free H 0.004985556401 0 0.000456023003 0 0
Titrant Strong ACID Strong BASE Carbonic ac. Vol. Tittrand (mL)
[B] 0.1 Sample Water
[HB] 20 0SS
S[HiB] 0 0.1 0 0.1 SS[HiB]
0 0 0 0
Fitted total concentrations of all forms of each base (in blue) and equilibrium conc. at the initial pH (in mol/L)
Titrand Species
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
S[HiB]
S[H] bound
[H2B]
S[H] SS [H]
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(sVol=0.02; spH=0.02)
Titrant volume (mL)
pH
Vad "pH" [H] delta^2
(mL) fitted mol/L
0.000 2.2808 2.2699 5.24E-03 6.440E-08 2.538E-040.897 2.4714 2.4715 3.38E-03 8.885E-12 2.981E-061.864 2.6625 2.6733 2.18E-03 6.589E-08 2.567E-042.961 2.8606 2.8750 1.38E-03 1.352E-07 3.677E-044.198 3.0950 3.0766 8.04E-04 2.472E-07 4.972E-045.548 3.2735 3.2779 5.33E-04 1.431E-08 1.196E-046.970 3.4831 3.4790 3.29E-04 1.222E-08 1.105E-048.440 3.6744 3.6798 2.12E-04 1.968E-08 1.403E-049.958 3.8778 3.8803 1.32E-04 3.935E-09 6.273E-05
11.528 4.0878 4.0807 8.17E-05 3.272E-08 1.809E-0413.142 4.2595 4.2811 5.50E-05 2.799E-07 5.291E-0414.769 4.4838 4.4816 3.28E-05 2.585E-09 5.084E-0516.357 4.6824 4.6823 2.08E-05 1.102E-11 3.319E-0617.845 4.8894 4.8829 1.29E-05 1.456E-08 1.207E-0419.182 5.0960 5.0835 8.02E-06 3.942E-08 1.985E-0420.352 5.2953 5.2841 5.07E-06 2.260E-08 1.503E-0421.384 5.5012 5.4851 3.15E-06 3.569E-08 1.889E-0422.343 5.6876 5.6867 2.05E-06 9.438E-11 9.715E-0623.297 5.8781 5.8889 1.32E-06 1.420E-08 1.191E-0424.292 6.0934 6.0913 8.06E-07 5.686E-10 2.385E-0525.326 6.3069 6.2936 4.93E-07 2.263E-08 1.504E-0426.348 6.4902 6.4957 3.23E-07 3.408E-09 5.838E-0527.280 6.6985 6.6975 2.00E-07 7.277E-11 8.530E-0628.063 6.8921 6.8993 1.28E-07 2.662E-09 5.160E-0528.670 7.0866 7.1010 8.19E-08 5.963E-09 7.722E-0529.112 7.3027 7.3027 4.98E-08 5.642E-15 7.511E-0829.419 7.5183 7.5045 3.03E-08 1.175E-09 3.428E-0529.625 7.7039 7.7066 1.98E-08 2.058E-11 4.537E-0629.761 7.9083 7.9090 1.24E-08 6.090E-13 7.804E-0729.849 8.1150 8.1121 7.67E-09 3.970E-12 1.992E-0629.906 8.2506 8.3161 5.62E-09 9.866E-10 3.141E-0529.944 8.5723 8.5212 2.68E-09 2.069E-10 1.438E-0529.969 8.6735 8.7271 2.12E-09 1.335E-10 1.155E-0529.988 8.9492 8.9322 1.12E-09 7.869E-12 2.805E-0630.004 9.1846 9.1337 6.54E-10 6.829E-11 8.263E-0630.021 9.2019 9.3312 6.28E-10 5.219E-10 2.285E-0530.043 9.5546 9.5273 2.79E-10 5.161E-11 7.184E-0630.073 9.7397 9.7241 1.82E-10 3.582E-11 5.985E-0630.120 9.9213 9.9221 1.20E-10 2.200E-13 4.691E-0730.192 10.1181 10.1213 7.62E-11 7.931E-12 2.816E-0630.304 10.3403 10.3212 4.57E-11 7.237E-10 2.690E-0530.479 10.5265 10.5216 2.97E-11 1.117E-10 1.057E-0530.749 10.7167 10.7223 1.92E-11 3.220E-10 1.794E-0531.161 10.9218 10.9232 1.20E-11 4.864E-11 6.975E-0631.777 11.1236 11.1243 7.52E-12 1.929E-11 4.392E-0632.681 11.3351 11.3254 4.62E-12 9.528E-09 9.761E-0533.983 11.5157 11.5268 3.05E-12 2.291E-08 1.514E-0435.846 11.7421 11.7283 1.81E-12 6.786E-08 2.605E-04
simul. "pH" or |CHRNL-Chcalc|
measured pH
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(sVol=0.02; spH=0.02)
Titrant volume (mL)p
H
38.567 11.9191 11.9302 1.20E-12 7.917E-08 2.814E-0442.781 12.1346 12.1324 7.34E-13 6.367E-09 7.979E-0550.000 12.3300 12.3347 4.68E-13 6.234E-08 2.497E-04
1.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+001.00E+00
read important remarks and instructions
62
HCl Carbonic acid Acid / Base Citric acid
0 0 Charge of B -3
0 0 3.128
0 0 4.761
0 0 6.396
0 0
0 0
0 0 SS
0 0 7.033E-02
0 0 1.750E-01
0 0 5.442E-03
Vol. Tittrand (mL) 5.027E-05
Total [H]=10^-p[H] 5.238E-03 2.281 initial "pH"
20.00 [OH]=Kw/[H] 1.922E-12 11.716 initial "pOH"
initial CHcalc 1.803E-01
1.805E-01
1.293E-06 <--- Minimize with Solver
5.069E-03 Alternatively, minimize with Solver (instead of I19)
pKas of the acids and bases in the solution
and equilibrium conc. at the initial pH (in mol/L)
pKa1
pKa2
pKa3
pKa4
pKa5
pKa6
SS[bases]
SS[H] bound
SS[H] max.free H+ (negative results are possible)
"Extra" H+ from non-fitted HiB (e.g., a strong acid), if any.
CHRNL <---Fit with Solver: CHRNL + concentrations (line 11, in blue)
S(CHRNL-CHcalc)2
S|CHRNL-CHcalc|
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(sVol=0.02; spH=0.02)
Titrant volume (mL)
pH
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-6.0E-04
-4.0E-04
-2.0E-04
0.0E+00
2.0E-04
4.0E-04
6.0E-04 Residues (CH,RNL - CH,calc)
Titrant volume (mL)
CH
RN
L-C
Hc
alc
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-1.5E-01
-1.0E-01
-5.0E-02
0.0E+00
5.0E-02
1.0E-01 Residues (pH - pHRNL) To update click Overlay curve (B20)
Titrant volume (mL)
pH
RN
L-p
H
Ready for 100 real or simulated data points; to expand range to 160, copy all columns from line 141 down to 200
CHcalc Dill. Titrant Dil Titrand
mol/L mol/l mol/L
2.538E-04 1.81E-01 1.80E-01 0.0000 1.0000-2.981E-06 1.73E-01 1.73E-01 0.0429 0.9571-2.567E-04 1.65E-01 1.65E-01 0.0853 0.9147-3.677E-04 1.57E-01 1.58E-01 0.1289 0.87114.972E-04 1.49E-01 1.49E-01 0.1735 0.8265-1.196E-04 1.41E-01 1.41E-01 0.2172 0.78281.105E-04 1.34E-01 1.34E-01 0.2584 0.7416-1.403E-04 1.27E-01 1.27E-01 0.2968 0.7032-6.273E-05 1.21E-01 1.21E-01 0.3324 0.66761.809E-04 1.15E-01 1.14E-01 0.3656 0.6344-5.291E-04 1.09E-01 1.09E-01 0.3965 0.60355.084E-05 1.04E-01 1.04E-01 0.4248 0.57523.319E-06 9.93E-02 9.93E-02 0.4499 0.55011.207E-04 9.54E-02 9.53E-02 0.4715 0.52851.985E-04 9.21E-02 9.19E-02 0.4896 0.51041.503E-04 8.95E-02 8.93E-02 0.5044 0.49561.889E-04 8.72E-02 8.71E-02 0.5167 0.48339.715E-06 8.53E-02 8.53E-02 0.5277 0.4723-1.191E-04 8.34E-02 8.35E-02 0.5381 0.46192.385E-05 8.15E-02 8.15E-02 0.5485 0.45151.504E-04 7.97E-02 7.95E-02 0.5588 0.4412-5.838E-05 7.79E-02 7.80E-02 0.5685 0.43158.530E-06 7.64E-02 7.64E-02 0.5770 0.4230-5.160E-05 7.51E-02 7.52E-02 0.5839 0.4161-7.722E-05 7.42E-02 7.43E-02 0.5891 0.41097.511E-08 7.35E-02 7.35E-02 0.5928 0.40723.428E-05 7.31E-02 7.30E-02 0.5953 0.4047-4.537E-06 7.28E-02 7.28E-02 0.5970 0.4030-7.804E-07 7.26E-02 7.26E-02 0.5981 0.40191.992E-06 7.24E-02 7.24E-02 0.5988 0.4012-3.141E-05 7.23E-02 7.24E-02 0.5992 0.40081.438E-05 7.23E-02 7.23E-02 0.5995 0.4005-1.155E-05 7.23E-02 7.23E-02 0.5998 0.40022.805E-06 7.22E-02 7.22E-02 0.5999 0.40018.263E-06 7.22E-02 7.22E-02 0.6000 0.4000-2.285E-05 7.22E-02 7.22E-02 0.6002 0.39987.184E-06 7.21E-02 7.21E-02 0.6003 0.39975.985E-06 7.21E-02 7.21E-02 0.6006 0.3994-4.691E-07 7.20E-02 7.20E-02 0.6010 0.3990-2.816E-06 7.19E-02 7.19E-02 0.6015 0.39852.690E-05 7.18E-02 7.17E-02 0.6024 0.39761.057E-05 7.15E-02 7.15E-02 0.6038 0.3962-1.794E-05 7.11E-02 7.12E-02 0.6059 0.3941-6.975E-06 7.06E-02 7.06E-02 0.6091 0.3909-4.392E-06 6.97E-02 6.97E-02 0.6137 0.38639.761E-05 6.85E-02 6.84E-02 0.6204 0.3796-1.514E-04 6.69E-02 6.70E-02 0.6295 0.37052.605E-04 6.46E-02 6.44E-02 0.6419 0.3581
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(sVol=0.02; spH=0.02)
Titrant volume (mL)
pH
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-1.5E-01
-1.0E-01
-5.0E-02
0.0E+00
5.0E-02
1.0E-01 Residues (pH - pHRNL) To update click Overlay curve (B20)
Titrant volume (mL)
pH
RN
L-p
H
-2.814E-04 6.16E-02 6.19E-02 0.6585 0.34157.979E-05 5.75E-02 5.74E-02 0.6814 0.3186-2.497E-04 5.16E-02 5.18E-02 0.7143 0.2857
1.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.00001.81E-01 1.18E+00 0.0000 1.0000
Click on K2 to Q2; select acids/bases; click on J2; other options, read M1
8 31 1 2 6
Phosphoric acid Ascorbic acid Acetic acid Ammonia HCl
-3 -2 -1 0 -1
2.148 4.100 4.757 9.244 -7.000
7.199 11.790
12.350
Correction of the pH sensor calibration
7.0000 intersection (may be fitted)
1.0000 slope (fittable, read comment)
Alternatively, minimize with Solver (instead of I19)
of the acids and bases in the solution
negative results are possible)
from non-fitted HiB (e.g., a strong acid), if any.
RNL + concentrations (line 11, in blue)
+ optionally, pKas
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-6.0E-04
-4.0E-04
-2.0E-04
0.0E+00
2.0E-04
4.0E-04
6.0E-04 Residues (CH,RNL - CH,calc)
Titrant volume (mL)
CH
RN
L-C
Hc
alc
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-1.5E-01
-1.0E-01
-5.0E-02
0.0E+00
5.0E-02
1.0E-01 Residues (pH - pHRNL) To update click Overlay curve (B20)
Titrant volume (mL)
pH
RN
L-p
H
Ready for 100 real or simulated data points; to expand range to 160, copy all columns from line 141 down to 200
h1 h2 h3 h4 h5
Citric acid Phosphoric acid Ascorbic acid Acetic acid Ammonia
2.8747 2.4241 1.9851 0.9967 1.00002.8176 2.3220 1.9770 0.9948 1.00002.7414 2.2342 1.9648 0.9920 1.00002.6420 2.1623 1.9455 0.9875 1.00002.5034 2.1014 1.9100 0.9787 1.00002.3906 2.0696 1.8702 0.9682 1.00002.2600 2.0440 1.8054 0.9495 1.00002.1478 2.0286 1.7271 0.9236 1.00002.0353 2.0178 1.6252 0.8833 1.00001.9209 2.0106 1.5070 0.8236 1.00001.8233 2.0065 1.4092 0.7587 1.00001.6851 2.0027 1.2924 0.6523 1.00001.5535 1.9999 1.2073 0.5428 1.00001.4131 1.9969 1.1397 0.4244 1.00001.2782 1.9933 1.0917 0.3142 0.99991.1579 1.9884 1.0600 0.2245 0.99991.0428 1.9808 1.0382 0.1527 0.99980.9417 1.9704 1.0252 0.1050 0.99970.8356 1.9546 1.0164 0.0703 0.99960.7077 1.9274 1.0100 0.0441 0.99930.5735 1.8864 1.0062 0.0274 0.99880.4588 1.8365 1.0041 0.0182 0.99820.3390 1.7600 1.0025 0.0113 0.99720.2450 1.6697 1.0016 0.0073 0.99560.1708 1.5644 1.0010 0.0047 0.99310.1109 1.4406 1.0006 0.0028 0.98870.0704 1.3240 1.0003 0.0017 0.98150.0470 1.2382 1.0002 0.0011 0.97200.0299 1.1633 1.0000 0.0007 0.95590.0188 1.1082 0.9999 0.0004 0.93080.0138 1.0815 0.9998 0.0003 0.90780.0066 1.0404 0.9994 0.0002 0.82440.0053 1.0322 0.9993 0.0001 0.78810.0028 1.0171 0.9986 0.0001 0.66350.0016 1.0095 0.9975 0.0000 0.53410.0016 1.0091 0.9974 0.0000 0.52420.0007 1.0028 0.9942 0.0000 0.32850.0005 1.0004 0.9912 0.0000 0.24210.0003 0.9982 0.9867 0.0000 0.17370.0002 0.9954 0.9792 0.0000 0.11790.0001 0.9910 0.9657 0.0000 0.07420.0001 0.9857 0.9483 0.0000 0.04960.0000 0.9776 0.9221 0.0000 0.03260.0000 0.9642 0.8807 0.0000 0.02060.0000 0.9441 0.8226 0.0000 0.01300.0000 0.9120 0.7403 0.0000 0.00800.0000 0.8723 0.6529 0.0000 0.00530.0000 0.8022 0.5275 0.0000 0.0032
0.0 10.0 20.0 30.0 40.0 50.0 60.0
-1.5E-01
-1.0E-01
-5.0E-02
0.0E+00
5.0E-02
1.0E-01 Residues (pH - pHRNL) To update click Overlay curve (B20)
Titrant volume (mL)
pH
RN
L-p
H
0.0000 0.7295 0.4262 0.0000 0.00210.0000 0.6215 0.3114 0.0000 0.00130.0000 0.5115 0.2239 0.0000 0.00082.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.00002.9993 2.9929 1.9999 1.0000 1.0000
Click on K2 to Q2; select acids/bases; click on J2; other options, read M1
3 Titrant Titrand
Carbonic acid Strong ACID Strong BASE Carbonic ac. Acid / Base Citric acid
-2 -1 -1 -2 Charge of B -3
6.352 -6 15.745 6.352 2.489E+06
10.329 10.329 1.435E+11
1.928E+14
pKw 10E-10
13.9970 10E-10
10E-10
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
Overall protonation constants = bp = PKp (calculated by the program)
bp1
bp2
bp3
bp4
bp5
bp6
h6 h7 h1 titrant h2 titrant h3 titrant
HCl Carbonic acid Strong ACID Strong BASE Carbonic ac. -5.26E-02
0.0000 1.9999 0.0000 1.0000 1.9999 0.01090.0000 1.9999 0.0000 1.0000 1.9999 -0.00010.0000 1.9998 0.0000 1.0000 1.9998 -0.01080.0000 1.9997 0.0000 1.0000 1.9997 -0.01440.0000 1.9994 0.0000 1.0000 1.9994 0.01840.0000 1.9992 0.0000 1.0000 1.9992 -0.00440.0000 1.9986 0.0000 1.0000 1.9986 0.00410.0000 1.9979 0.0000 1.0000 1.9979 -0.00540.0000 1.9967 0.0000 1.0000 1.9967 -0.00240.0000 1.9946 0.0000 1.0000 1.9946 0.00720.0000 1.9920 0.0000 1.0000 1.9920 -0.02160.0000 1.9866 0.0000 1.0000 1.9866 0.00220.0000 1.9790 0.0000 1.0000 1.9790 0.00020.0000 1.9667 0.0000 1.0000 1.9667 0.00650.0000 1.9475 0.0000 1.0000 1.9475 0.01250.0000 1.9193 0.0000 1.0000 1.9193 0.01120.0000 1.8764 0.0000 1.0000 1.8764 0.01600.0000 1.8220 0.0000 1.0000 1.8220 0.00090.0000 1.7486 0.0000 1.0000 1.7486 -0.01080.0000 1.6446 0.0000 1.0000 1.6446 0.00210.0000 1.5259 0.0000 1.0000 1.5259 0.01330.0000 1.4210 0.0000 1.0000 1.4210 -0.00550.0000 1.3103 0.0000 1.0000 1.3103 0.00090.0000 1.2234 0.0000 1.0000 1.2234 -0.00720.0000 1.1550 0.0000 1.0000 1.1550 -0.01440.0000 1.0998 0.0000 1.0000 1.0998 0.00000.0000 1.0623 0.0000 1.0000 1.0623 0.01380.0000 1.0402 0.0000 1.0000 1.0402 -0.00270.0000 1.0232 0.0000 1.0000 1.0232 -0.00070.0000 1.0109 0.0000 1.0000 1.0109 0.00290.0000 1.0042 0.0000 1.0000 1.0042 -0.06540.0000 0.9888 0.0000 1.0000 0.9888 0.05110.0000 0.9831 0.0000 1.0000 0.9831 -0.05360.0000 0.9625 0.0000 1.0000 0.9625 0.01710.0000 0.9345 0.0000 1.0000 0.9345 0.05090.0000 0.9320 0.0000 1.0000 0.9320 -0.12930.0000 0.8567 0.0000 1.0000 0.8567 0.02730.0000 0.7956 0.0000 1.0000 0.7956 0.01560.0000 0.7191 0.0000 1.0000 0.7191 -0.00080.0000 0.6192 0.0000 1.0000 0.6192 -0.00320.0000 0.4936 0.0000 1.0000 0.4936 0.01910.0000 0.3883 0.0000 1.0000 0.3883 0.00490.0000 0.2906 0.0000 1.0000 0.2906 -0.00560.0000 0.2035 0.0000 1.0000 0.2035 -0.00140.0000 0.1383 0.0000 1.0000 0.1383 -0.00060.0000 0.0898 0.0000 1.0000 0.0898 0.00970.0000 0.0611 0.0000 0.9999 0.0611 -0.01110.0000 0.0372 0.0000 0.9999 0.0372 0.0138
pH - pHRNL
0.0000 0.0251 0.0000 0.9999 0.0251 -0.01110.0000 0.0154 0.0000 0.9998 0.0154 0.00220.0000 0.0099 0.0000 0.9996 0.0099 -0.00470.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.00000.0000 2.0000 0.0000 1.0000 2.0000
Ascorbic acid Acetic acid Ammonia HCl Carbonic acid
-3 -2 -1 0 -1 -2
2.239E+12 6.166E+11 5.715E+04 1.754E+09 1.000E-07 2.133E+10
3.540E+19 7.762E+15 10E-10 10E-10 10E-10 4.797E+16
4.977E+21 10E-10 10E-10 10E-10 10E-10 10E-10
10E-10 10E-10 10E-10 10E-10 10E-10 10E-10
10E-10 10E-10 10E-10 10E-10 10E-10 10E-10
10E-10 10E-10 10E-10 10E-10 10E-10 10E-10
Overall protonation constants = bp = PKp (calculated by the program)
Phosphoric acid
S
Titrant Click on J2 to use these pKas in the Regression
Strong ACID Strong BASE Carbonic ac. Acid / Base Citric acid
-1 -1 -2 Charge of B -3 -3
1.000E-06 5.559E+15 2.133E+10 3.128 2.148
10E-10 10E-10 4.797E+16 4.761 7.199
6.396 12.350
Kw
1.01E-14
pKas loaded from the Database
Titrand
Phosphoric acid
pKa1 = logKpn
pKa2 = logKpn-1
pKa3 = logKpn-2
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
Click on J2 to use these pKas in the Regression
Ascorbic acid Acetic acid Ammonia HCl Carbonic acid
-2 -1 0 -1 -2
4.100 4.757 9.244 -7.000 6.352
11.790 10.329
Titration curves and first derivatives overlay
Source of data to plot/overlay
1 0 0 0
0 0 1 1
1 0 0 1
0.0 10.0 20.0 30.0 40.0 50.0 60.00
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14 Titration curve(s) and/or derivative(s)
Titrant Volume (mL)
pH
DpH
/DV
Simulador dpH/dV Simulador c/ dispersão dpH/dV
Analise I
Analise II
dpH/dV Analise I c/alisamento dpH/dV
dpH/dV Analise II c/ajuste dpH/dV
How to change the axis of a curve Data ID on curves
How to copy/paste a curve
Update curve(s) on any change in Simulation, Evaluation or Regression
0.0 10.0 20.0 30.0 40.0 50.0 60.00
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Titrant Volume (mL)
pH
DpH
/DV
Simulation Simulation with dispersion (random errors)Vol pH Vol dpH/dVol Vol pH Vol dpH/dVol Vol
0 1.80593272.1570917 2.02043534.0960384 2.23493795.7539624 2.4494405
7.077085 2.66394328.0608041 2.87844588.7492476 3.09294849.2095434 3.3074519.5078177 3.52195369.6974923 3.73645629.8172889 3.95095889.8936795 4.1654614
9.944385 4.37996419.9815251 4.594466710.014129 4.808969310.050161 5.023471910.098345 5.237974510.170081 5.452477110.281694 5.666979710.457025 5.881482310.729794 6.09598511.143875 6.3104876
11.74754 6.524990212.576545 6.739492813.625773 6.953995414.824492 7.16849816.043755 7.383000617.145787 7.597503218.040535 7.812005918.705899 8.0265085
19.16921 8.241011119.477513 8.4555137
19.676958 8.6700163
19.804374 8.884518919.886334 9.099021519.941236 9.313524119.981976 9.528026820.018398 9.742529420.059441 9.95703220.115237 10.17153520.199536 10.386037
20.332999 10.6005420.548016 10.81504220.896024 11.02954521.458622 11.24404822.364653 11.4585523.818284 11.67305326.154666 11.88755529.983217 12.10205836.643807 12.316561
50 12.531063
Evaluation Evaluation with smoothing/interpolation Regression raw datapH Vol dpH/dVol Vol pH Vol dpH/dVol Vol pH
0 2.262843 0 2.2808280.505051 2.278105 0.252525 0.030219 0.896889 2.4714171.010101 2.296272 0.757576 0.035971 1.864139 2.6624661.515152 2.320249 1.262626 0.047475 2.96058 2.8605852.020202 2.352942 1.767677 0.064731 4.198095 3.0949882.525253 2.397254 2.272727 0.087738 5.548356 3.2735313.030303 2.454185 2.777778 0.112724 6.970387 3.4831263.535354 2.518213 3.282828 0.126775 8.440223 3.6744164.040404 2.582421 3.787879 0.127133 9.957523 3.8778454.545455 2.639895 4.292929 0.113798 11.52783 4.0878325.050505 2.685782 4.79798 0.090857 13.14204 4.2595045.555556 2.727971 5.30303 0.083534 14.76872 4.4838216.060606 2.779204 5.808081 0.101442 16.35673 4.6824086.565657 2.851413 6.313131 0.142973 17.84478 4.8893597.070707 2.942587 6.818182 0.180525 19.18178 5.0960087.575758 3.039096 7.323232 0.191089 20.35167 5.2953258.080808 3.136852 7.828283 0.193556 21.38416 5.5011588.585859 3.259046 8.333333 0.241944 22.34269 5.6875899.090909 3.488134 8.838384 0.453595 23.297 5.878136
9.59596 3.981049 9.343434 0.975971 24.29235 6.09340610.10101 4.803839 9.848485 1.629124 25.32645 6.30686810.60606 5.54874 10.35354 1.474904 26.34764 6.49015311.11111 5.988962 10.85859 0.871639 27.28033 6.69847911.61616 6.215154 11.36364 0.447861 28.06266 6.89212212.12121 6.333082 11.86869 0.233497 28.66975 7.08658112.62626 6.415374 12.37374 0.162937 29.11192 7.30271613.13131 6.482656 12.87879 0.133219 29.41908 7.51833513.63636 6.545299 13.38384 0.124033 29.62548 7.70387214.14141 6.606289 13.88889 0.12076 29.76118 7.90832314.64646 6.667766 14.39394 0.121724 29.84931 8.11499115.15152 6.728696 14.89899 0.12064 29.90639 8.25063615.65657 6.786415 15.40404 0.114284 29.94375 8.572292
16.16162 6.838272 15.90909 0.102678 29.96912 8.673532
16.66667 6.88349 16.41414 0.089531 29.98786 8.94923417.17172 6.924402 16.91919 0.081007 30.00398 9.18458517.67677 6.963639 17.42424 0.077688 30.02098 9.20191918.18182 7.003827 17.92929 0.079572 30.04253 9.55459418.68687 7.047217 18.43434 0.085913 30.07328 9.73971519.19192 7.095174 18.93939 0.094955 30.11979 9.92132819.69697 7.148936 19.44444 0.106448 30.19183 10.1180920.20202 7.209739 19.94949 0.12039 30.30418 10.34027
20.70707 7.278429 20.45455 0.136007 30.47903 10.5265121.21212 7.351573 20.9596 0.144825 30.74903 10.7167121.71717 7.423101 21.46465 0.141626 31.16063 10.9217722.22222 7.486905 21.9697 0.126331 31.77711 11.1236422.72727 7.536913 22.47475 0.099018 32.68142 11.3351323.23232 7.571308 22.9798 0.068101 33.98339 11.5156623.73737 7.596314 23.48485 0.049511 35.84641 11.7421224.24242 7.619052 23.9899 0.045023 38.56744 11.9191324.74747 7.64661 24.49495 0.054564 42.78071 12.1345825.25253 7.68377 25 0.073577 50 12.3299825.75758 7.73166 25.50505 0.09482126.26263 7.791081 26.0101 0.11765326.76768 7.862903 26.51515 0.14220827.27273 7.948185 27.0202 0.16885927.77778 8.048515 27.52525 0.19865528.28283 8.170411 28.0303 0.24135328.78788 8.344293 28.53535 0.34428729.29293 8.689172 29.0404 0.6828629.79798 9.341411 29.54545 1.29143430.30303 10.20212 30.05051 1.70419430.80808 10.802 30.55556 1.18777431.31313 11.10381 31.06061 0.59758931.81818 11.23449 31.56566 0.25874332.32323 11.29197 32.07071 0.11379832.82828 11.33626 32.57576 0.08770933.33333 11.38428 33.08081 0.09506933.83838 11.44539 33.58586 0.12101234.34343 11.51749 34.09091 0.14275834.84848 11.59131 34.59596 0.14614835.35354 11.65745 35.10101 0.13096935.85859 11.70797 35.60606 0.10001636.36364 11.74341 36.11111 0.0701836.86869 11.76754 36.61616 0.04777237.37374 11.78411 37.12121 0.03280437.87879 11.79687 37.62626 0.02527638.38384 11.80959 38.13131 0.02518738.88889 11.82522 38.63636 0.03094639.39394 11.84383 39.14141 0.03684339.89899 11.86484 39.64646 0.04159940.40404 11.88767 40.15152 0.04521440.90909 11.91176 40.65657 0.04768941.41414 11.93652 41.16162 0.04902341.91919 11.96137 41.66667 0.04921642.42424 11.98575 42.17172 0.04826942.92929 12.00908 42.67677 0.0461843.43434 12.03092 43.18182 0.04325543.93939 12.05132 43.68687 0.04038644.44444 12.07038 44.19192 0.03773844.94949 12.08821 44.69697 0.0353145.45455 12.10493 45.20202 0.033103
45.9596 12.12065 45.70707 0.03111746.46465 12.13547 46.21212 0.029352
46.9697 12.14951 46.71717 0.02780747.47475 12.16289 47.22222 0.026483
47.9798 12.17571 47.72727 0.02537948.48485 12.18808 48.23232 0.024497
48.9899 12.20012 48.73737 0.02383549.49495 12.21193 49.24242 0.023393
50 12.22364 49.74747 0.023173
Regression raw data Regression fitted curveVol dpH/dVol Vol pH Vol dpH/dVol
0.448444 0.2240981.380514 0.207715
2.41236 0.1834463.579338 0.1627044.873226 0.1491966.259372 0.1418657.705305 0.1374469.198873 0.13316510.74268 0.12876912.33493 0.12510913.95538 0.12418715.56273 0.12705417.10076 0.13556118.51328 0.15072119.76673 0.17220120.86791 0.19449421.86342 0.20919322.81984 0.20982223.79468 0.20112
24.8094 0.19408325.83705 0.19677126.81399 0.215593
27.6715 0.25755128.3662 0.332484
28.89084 0.45765229.2655 0.659608
29.52228 0.98556829.69333 1.50677529.80525 2.36370229.87785 3.66708429.92507 5.64038
29.95644 8.73928
29.97849 11.621629.99592 12.4803230.01248 11.2149930.03176 8.45459230.05791 6.0298630.09654 4.12794630.15581 2.73042330.24801 1.748924
30.3916 1.13489330.61403 0.74059830.95483 0.48735531.46887 0.32548432.22927 0.22272933.33241 0.154696
34.9149 0.10826237.20693 0.07410240.67408 0.0478246.39035 0.027878
Database of dissociation constants of acids / protonation constants of bases
Most constants given in this compilation of ~250 systems – but not all – were obtained at 25º C and are thermodynamic ones (I=0), as required by the pH_calc module.
More systems, e.g., from the sources given next, can be added: a) at the end of the list; b) in alphabetic order by inserting line(s) and redoing the sequential numbering (column B).
Larger compilations of equilibrium constants and examples of on-line literature on acid-base equilibrium
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 titrations
Activity coefficient estimation:an appreciation of 20 equations: Ionic St_effects.pdf in the package: http://www.iupac.org/projects/2000/Aq_Solutions.zip
Ácid or Base Charge, fully
deprotonated
F R E Q U E N T L Y U S E D 1 Acetic acid -1 4.7572 Ammonia 0 9.2443 Carbonic acid -2 6.352 10.3294 Citric acid -3 3.128 4.761 6.3965 EDTA -4 0 1.5 26 HCl -1 -77 Hydroxide ion -1 15.7458 Phosphoric acid -3 2.148 7.199 12.359
1011 A L P H A B E T I C O R D E R Insert new lines anywere to add more systems; renumber column B12 Acetamide 0 0.6313 Acetic acid -1 4.75714 Acetoacetic acid -1 3.5815 Acrylic acid -1 4.2516 Adipic acid -2 4.43 5.4117 Alanine -1 2.348 9.86718 Aminobenzene = aniline 0 4.619 2-Aminobenzoic acid -1 2.108 4.94620 4-Animobenzoic acid -1 2.501 4.87421 2-Aminobutanoic acid -1 2.29 9.8322 6-Aminohexanoic acid -1 4.373 10.80423 5-Aminopentanoic acid -1 4.27 10.76624 2-Aminophenol -1 4.78 9.9725 -1 3.55 10.2426 Ammonia 0 9.24427 Aniline 0 4.63
No guarantee is given that the compiled pKas or the calculations made with CurTiPot are correct or accurate. CurTiPot takes in account only protonation equilibria and other chemical reactions can occur for many combinations of two or more of the listed systems.
The module pH_calc estimates gi using the Davies equation:
pKa1 pKa2 pKa3
b-Alanine
28 Arginine -1 1.823 8.991 12.4829 Arsenic acid -3 2.24 6.96 11.530 Arsenous acid -1 9.2231 Ascorbic acid -2 4.1 11.7932 Asparagine -1 2.14 8.7233 Aspartic acid -2 1.99 3.9 10.00234 Barbital 0 7.4335 Barbituric acid -1 4.0136 Benzenesulfonic acid -1 0.737 Benzoic acid -1 4.1938 Benzylamine 0 9.3339 2-Benzylpyridine 0 5.1340 Betaine -1 1.8341 Boric acid -3 9.236 12.74 13.842 Butanoic acid -1 4.8343 3-Butenoic acid -1 4.3444 Butylamine 0 10.7745 sec-Butylamine 0 10.5646 tert-Butylamine 0 10.6847 Cadaverine 0 10.05 10.9348 Carbonic acid -2 6.352 10.32949 Catechol -2 9.4 12.850 Chloroacetic acid -1 2.86551 2-Chloroaniline 0 2.6552 3-Chloroaniline 0 3.4653 4-Chloroaniline 0 4.1554 2-Chlorobenzoic acid -1 2.9255 3-Chlorobenzoic acid -1 3.8256 4-Chlorobenzoic acid -1 3.9857 3-Chlorophenol -1 8.8558 4-Chlorophenol -1 9.1859 2-Chlorophenol -1 8.4960 Choline 0 13.961 Chromic acid -2 –0,2 6.5162 Citric acid -3 3.128 4.761 6.39663 Codeine 0 8.2164 Creatinine 0 4.83 9.265 m-Cresol -1 10.0166 O-Cresol -1 10.267 p-Cresol -1 10.1768 Cupferron -1 4.1669 Cyanic acid -1 3.4670 Cysteine -2 1.71 8.36 10.7771 Decylamine 0 10.6472 2,4-Diaminobutanoic acid -1 1.85 8.24 10.4473 Dichloroacetic acid -1 1.374 2,3-Dichlorophenol -1 7.4675 Diethylamine 0 10.93376 Diisopropylamine 0 11.0577 Dimethylamine 0 10.77478 Dimethylglyoxime -2 10.66 12.079 2,3-Dimethylpyridine 0 6.5880 2,4-Dimethylpyridine 0 6.9981 2,5-Dmethylpyridine 0 6.4
82 2,6-Dimethylpyridine 0 6.6583 3,4-Dimethylpyridine 0 6.4684 3.5-Dimethylpyridine 0 6.1585 Dinicotinic acid -1 2.886 Diphenylamine 0 0.7987 Dipicolinic acid -2 2.16 4.7688 Dopamine -1 8.9 10.689 d-Ephedrine 0 10.13990 Ethanolamine 0 9.591 Ethylamine 0 10.63692 Ethylenediamine 0 6.848 9.92893 Ethylenediaminetetraacet -4 0 1.5 294 Ethyleneimine 0 8.0195 2-Ethylpyridine 0 5.8996 Formic acid -1 3.74597 Fumaric acid -2 3.053 4.49498 L-Glutamic acid -1 2.23 4.42 9.9599 L-Glutamine -1 2.17 9.13
100 L-Glutathione -2 2.12 3.59 8.75101 Glyceric acid -1 3.52102 Glycerol -1 14.15103 Glycine -2 2.35 9.778104 Glycolic acid -1 3.831105 Glyoxylic acid -1 3.18106 Heptanedioic acid -1 4.71107 Heptanoic acid -1 4.89108 Heptylamine 0 10.67109 Hexamethylenediamine 0 11.857 10.762110 Hexanoic acid -1 4.85111 Hexylamine 0 10.56112 Histamine 0 6.04 9.75113 Histidine -1 1.7 6.02 9.08114 Hydrazine 0 8.07115 Hydroazoic -1 4.72116 Hydrogen bromide -1 -9117 Hydrogen chloride -1 -7
118 Hydrogen chromate ion -1 6.52119 Hydrogen cyanide -1 9.21120 Hydrogen fluoride -1 3.17121 Hydrogen peroxide -1 11.65
122 Hydrogen selenate ion -1 1.66123 Hydrogen sulfide -2 7.02 13.9124 Hydrogen thiocyanate -1 0.9125 Hydroquinone 0 10.35126 Hydroxylamine 0 5.96127 m-Hydroxybenzoic acid -2 4.06 9.92128 p-Hydroxybenzoic acid -2 4.48 9.32129 3-Hydroxypropanoic acid -1 4.51130 8-Hydroxyquinoline -1 4.91 9.81131 Hypobromous -1 8.63132 Hypochlorous -1 7.53133 Hypoiodous -1 10.64134 Imidazole 0 6.953135 Iodic acid -1 0.77
136 Isocitric acid -3 3.29 4.71 6.4137 Isoleucine -1 2.319 9.754138 Lactic acid -1 3.86139 l-Ephedrine 0 9.958140 l-Leucine -1 2.328 9.744141 Lysine -1 2.04 9.08 10.69142 Maleic acid -2 1.91 6.332143 Malic acid -2 3.459 5.097144 Malonic acid -2 2.847 5.696145 Melamine = 1,3,5-triazine- 0 5146 Methionine = (S)-2-amino- -1 2.13 9.27147 Methylamine 0 10.63148 2-Methylaniline = o-toui 0 4.447149 4-Methylaniline = p-tolui 0 5.084150 2-Methylbenzimidazole 0 6.19151 2-Methylbutanoic acid -1 4.8152 3-Methylbutanoic acid -1 4.77153 Methylmalonic acid -2 3.07 5.76154 Methyl-1-naphthylamine 0 3.67155 4-Methylpentanoic acid -1 4.84156 1-Methylpiperidine 0 10.08157 2-Methylphenol = o-creso -1 10.28158 4-Methylphenol = p-creso -1 10.26159 2-Methylpyridine 0 5.97160 3-Methylpyridine 0 5.68161 4-Methylpyridine 0 6.02162 Morphine 0 8.21163 Morpholine 0 8.33164 1-Naphthol -1 9.34165 2-Naphthol -1 9.51166 Nicotine 0 8.02 3.12167 Nitrilotriacetic acid -3 1.1 1.65 2.94168 2-Nitroaniline 0 -0.26169 3-Nitroaniline 0 2.466170 4-Nitroaniline 0 1171 2-Nitrobenzoic acid -1 2.179172 2-Nitrophenol -1 7.21173 3-Nitrophenol -1 8.39174 4-Nitrophenol -1 7.15175 3-Nitrobenzoic acid -1 3.449176 4-Nitrobenzoic acid -1 3.442177 Nitrous acid -1 3.15178 Noradrenaline -1 8.64 9.7179 Octadecylamine 0 10.6180 Octanedioic acid -1 4.52181 Octanoic acid -1 4.89182 Oxalic acid -2 1.252 4.266183 Oxaloacetic acid -2 2.22 3.89 13.03184 Papaverine 0 6.4185 Pentanoic acid -1 4.84186 Perchloric acid -1 -10187 p-Periodic acid -2 1.55 8.28188 1,10-Phenanthroline 0 4.84189 m-Phenetidine 0 4.18
190 o-Phenetidine 0 4.43191 Phenol -1 9.98192 Phenylacetic acid -1 4.28193 Phenylalanine -1 2.2 9.31194 Phenylethylamine 0 9.84195 Phenylglycine -1 1.83 4.39196 Phosphoric acid -3 2.148 7.199 12.35197 m-Phthalic acid -2 3.54 4.6198 o-Phthalic acid -2 2.95 5.408199 p-Phthalic acid -2 3.51 4.82200 Picolinic acid -2 1.07 5.25201 Picric acid -1 0.38202 Pilocarpine 0 6.87203 Piperazine 0 9.83 5.56204 Piperidine 0 11.123 7.53205 p-Phenetidine 0 5.2206 Proline -1 1.952 10.64207 Propanoic acid -1 4.874208 Propylamine 0 10.566209 Purine 0 2.3 8.96210 Pyridine 0 5.229211 3-Pyridinecarboxylic acid -1 4.85212 4-Pyridinecarboxylic acid -1 4.96213 Pyrimidine 0 6.35214 Pyrocatechol -2 9.4 12.8215 Pyrophosphoric -4 1.52 2.36 6.6216 Pyrrolidine 0 11.27217 Pyruvic acid -1 2.39218 Quinine 0 8.52 4.13219 Quinoline 0 4.9220 Resorcinol -2 9.3 11.06221 Saccharin -1 11.68222 Salicylic acid -2 2.97 13.74223 Selenic acid -1 1.92224 Selenous acid -2 2.64 8.28225 Serine -1 2.19 9.05226 o-Silicic acid -2 9.66 11.7227 m-Silicic acid -2 9.7 12228 Strychnine 0 8.26229 Succinic acid -2 4.207 5.636230 Sulfuric acid -2 -3 1.99231 Sulfurous acid -2 1.91 7.18232 d-Tartaric acid -2 3.036 4.366233 meso-Tartaric acid -2 3.22 4.82234 Terephthalic acid -1 3.51235 Thiazole 0 2.44236 Thioacetic acid -1 3.33237 Thiosulfuric acid -2 0.6 1,6 3238 Threonine -1 2.088 9.1239 m-Toluic acid -1 4.27240 o-Toluic acid -1 3.91241 p-Toluic acid -1 4.36242 Trichloroacetic acid -1 0.66243 Triethanolamine 0 7.762
244 Triethylamine 0 10.715245 Trimethylacetic acid -1 5.03246 Trimethylamine 0 9.8247 Tris(hydroxymethyl)- amin 0 8.075248 Tryptophan -1 2.35 9.33249 Tyramine 0 9.74 10.52250 Tyrosine -1 2.17 9.19 10.47251 Urea 0 0.1252 Uric acid -1 3.89253 Valine -1 2.286 9.718254255256257258259260261262263264265266267268269270271272273274275276277278279280
Database of dissociation constants of acids / protonation constants of bases
Most constants given in this compilation of ~250 systems – but not all – were obtained at 25º C and are thermodynamic ones (I=0), as required by the pH_calc module.
More systems, e.g., from the sources given next, can be added: a) at the end of the list; b) in alphabetic order by inserting line(s) and redoing the sequential numbering (column B).
Larger compilations of equilibrium constants and examples of on-line literature on acid-base equilibrium
Martell, A. E., Smith, R. M., Critical Stability Constants, Vol. 1–4. Plenum Press: New York, 1976. Tutorial on acids and bases
Perrin, D. D., Dissociation Constants of Organic Bases in Aqueous Solution, Butterworths, London, 1965; Supplement, 1972. Properties of acids and bases
Serjeant, E. P., and Dempsey, B., Ionization Constants of Organic Acids in Aqueous Solution, Pergamon, Oxford, 1979. Measurement of pH. Definitions, Standards and Procedures (IUPAC - 2002)
Albert, A., "Ionization Constants of Heterocyclic Substances", in Physical Methods in Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, New York, 1963. Temperature dependence of potassium hydrogen phtalate 0.05 mol/kg buffer
Perrin, D. D., Dempsey, B., and Serjeant, E. P., pKa Prediction for Organic Acids and Bases, Chapman & Hall, London, 1981. Primiary standard buffer solutions pH at various temperatures
Dawson, R. M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Publications, Oxford, 1986.
Conversion of dissociation constants of acids in protonation constants of their conjugated bases
Activity coefficient estimation:an appreciation of 20 equations: Ionic St_effects.pdf in the package: http://www.iupac.org/projects/2000/Aq_Solutions.zip
where I, the ionic stregth is:
Temperat. Ionic
ºC strength Formula
25 0 CH3COOH25 0 NH325 0 H2CO325 0 H3C6H5O7
2.68 6.11 10.17 25 0.1 C10H16N2O8
25 0 NaOH25 0 H3PO4
Insert new lines anywere to add more systems; renumber column B Find more values in the references and links25 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
is given that the compiled pKas or the calculations made with CurTiPot are correct or accurate. CurTiPot takes in account only protonation equilibria and other chemical reactions can occur for many combinations of two or more of the listed systems.
http://research.chem.psu.edu/brpgroup/pKa_compilation.pdf
http://www.zirchrom.com/organic.htm pKa1 = logKpn
http://www.beloit.edu/~chem/Chem220/indicator/ pKa2 = logKpn-1
pKa3 = logKpn-2
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
pKa4 pKa5 pKa6
25 0 C6H14N4O2 25 0 H3AsO4
0 H3AsO3 24 0 C6H8O6 25 0.1 C4H8N2O3 25 0 C4H7NO4 25 0 C8H12N2O3 25 0 C4H4N2O3 25 0 C6H6O3S 25 0 C7H6O2 25 0 C7H9N 25 0 C12H11N 0 0 C5H11NO2
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 H2CrO425 0 H3C6H5O7 25 0 C18H21NO3 25 0 C4H7N3O 25 0 C7H8O 25 0 C7H8O 25 0 C7H8O 25 0.1 C6H6N2O
HCNO 25 0 C3H7NO2S 25 0 C10H23N 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
2.68 6.11 10.17 25 0.1 C10H16N2O825 0 C2H5N 25 0 C7H9N 20 0 HCOOH25 0 C4H4O4 25 0 C5H9NO4 25 0 C5H10N2O3
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 25 0.1 C6H9N3O2 30 N2H4
HN3 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 25 025 0 HOBr25 0 HOCl25 0 HOI25 0 C3H4N2 25 0 HIO3
HCrO4-
HSeO4-
25 0 C6H8O7 25 0 C6H13NO2
HC3H5O3 10 0 C10H15NO 25 0 C6H13NO2 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
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 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 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
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
25 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
HOOCCH2CH2COOH
(HOCH2CH2)3N
25 0 (CH3CH2)3NH25 0 C5H10O2 25 0 (CH3)3NH25 0 (HOCH2)3CNH325 0.1 C11H12N2O2 25 0 C8H11NO 25 0 C9H11NO3 21 0 CH4N2O 12 0 C5H4N4O3 25 0 C5H11NO2
Most constants given in this compilation of ~250 systems – but not all – were obtained at 25º C and are thermodynamic ones (I=0), as required by the pH_calc module.
Tutorial on acids and bases http://achpc50.chemie.uni-karlsruhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc
Properties of acids and bases http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html
Measurement of pH. Definitions, Standards and Procedures (IUPAC - 2002) http://www.iupac.org/publications/pac/2002/pdf/7411x2169.pdf
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
Conversion of dissociation constants of acids in protonation constants of their conjugated bases
Molar mass
g/mol
60.05217.026
192.027
292.09
97.976
59.06760.052
102.08972.063
146.14389.094
93.13137.138137.138
17.026
is given that the compiled pKas or the calculations made with CurTiPot are correct or accurate. CurTiPot takes in account only protonation equilibria and other chemical reactions can occur for many combinations of two or more of the listed systems.
Overall protonation constants = bp = SKp
184.19128.09
110.1
153.18165.23
116.07147.13146.15
75.07
68.08
131.18
165.23
31.1107.17107.17
108.14108.14
180.3
166.14166.14
208.259
85.15
115.13
120.1179.1
110.1177.98
88.06324.42129.16
110.1
138.12
105.09
334.41118.09
98.0882.07
150.09150.09
119.12
http://achpc50.chemie.uni-karlsruhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc
http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html
http://www.iupac.org/publications/pac/2002/pdf/7411x2169.pdf
http://nvl.nist.gov/pub/nistpubs/jres/081/1/V81.N01.A03.pdf
http://nvl.nist.gov/pub/nistpubs/jres/066/2/V66.N02.A06.pdf
a pH calculator
a Data Analyzer
» titration curves and derivatives are presented graphically for visual inspection/evaluation or for printing or pasting in other documents;
a Virtual Titrator
» user selectable increments of pH, volume and titration speed;
» overlay of curves (>10) for visualization of the effect of changing parameters;
» unlimited generation of different titration curves for drilling exercises and students' examinations.
a Distribution Diagram Generator
a pKa Database
Installation and Use
What's inside CurTiPot?
» fast pH calculation of any aqueous solution of acids, bases and salts, including buffers, zwitterionic
» pH values are estimated with help of the Davies equation, from p[H] values iteractively computed with an accurate
» fractional distribution, activities and apparent dissociation constants of all species at equilibrium are displayed
» input data: pH vs. volume simulated with the Virtual Titrator, read on the pH-meter during a potentiometric titration with a combined glass electrode as sensor, or imported/pasted from external source (e.g., automatic titrator);
» inflection points (end points or equivalence points) of the curves are displayed automatically, one at a time, with
» determination of multiple concentrations and refinement of pKa values by multiparametric least squares nonlinear
» simulation of pH vs. volume titration curves of any aqueous solution of acids, bases and mixtures;
» simulation of "near real" data tables and plots with random errors (Gaussian distribution) in pH and/or volume, to test data analysis procedures;
» distribution diagrams (alpha plots) of mono or multiprotic acids or bases showing the fractional contribution of each protonated and unprotonated species in equilibrium, plotted against pH (helpful to locate isoelectric points of amino acids);
» distribution curves plotted against volume of titrant, with overlayed titration curve, revealing the principal species at the inflections and the contribution of each species at any stage of the titration;
» protonation curves of acids or bases showing the average number of protons bound to the Bronsted-Lowry (or Lewis) base as a function of pH as well as volume of titrant (with overlayed titration curve).
» equilibrium constants of some 250 acids and bases (see list) are already available in this user-expandable database.
» pH_calc, Simulation and Regression modules with quick loading of pKas of 1 to 7 acids-base systems automatically from the Database.
CurTiPot is released as freeware for personal, educational and non-commercial use; for other applications, contact the author (copyright holder).Download the most recent version of CurTiPot from this page <www2.iq.usp.br/docente/gutz/Curtipot_.html>. Various download sites confirm that CurTiPot is safe and free of virus, spyware and addware. There is
Remarks and Limitations
Ion-ion iteraction corrections are disregarded in the simulation, evaluation and regression modules of the current CurTiPot version. This is not a problem because volumes of well defined end points (stoichiometric or equivalence points) of titration curves are unaffected by the little vertical shifts caused by the use of “pH” instead of pH.
Bug reports and suggestions welcomed by e-mail gutz@iq.usp.br.
Examples and Comments
The program is helpful also for other tasks like determining the amount of acid or base required to neutralize a sample (neutralization), to prepare or displace the pH of a buffer, to change color of a visual indicator, to find the isoelectric point of amino acids, etc.
If no action occurs when clicking on CurTiPot's buttons, habilitate macros in Excel 2007 or adjust Excel 97-2003 to medium security (Tools / Options / Security / Macro security / Security Level / Medium) and reload CurTiPot, allowing the activation of macros (required for iterative computing of pH, distribution curves generation, smoothing, etc.). All worksheets have embedded instructions and comments, expandable by the user. The worksheet with the Regression module uses the Solver supplement of Excel - provided by Microsoft with the Office package. In the menu Tools/Supplements/Solver, check the Solver box, search for the file on the HD or load it from the Office installation disk.
CurTiPot uses the Solver as a chemometric tool for the determination of concentrations and pKas of acids and bases from titration data by
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
The author provides you the freeware on an "as is" basis, with no warranties, express or implied, and reserves the right not to be responsible for the correctness, completeness, accuracy and error-free operation of CurTiPot. The author has introduced no spyware, adware, viruses or any form of malicious code in the program, as checked and assured by many of the distributors of the software (see list).
The all-in-one modular and interactive design of CurTiPot is user-friendly and lets you rapidly calculate the pH of any aqueous solution, from the simplest to the most complex one.The
Introduce your experimental data pairs of volume of titrant and pH directly into the spreadsheet of the
A background in chemometrics, statistics or numerical data analysis is valuable but not essential to profitably explore the power and recognize the limits of the Regression module, in special, for data untreatable by graphical and linearization methods (Gran plot). For example, with
» titration curves and derivatives are presented graphically for visual inspection/evaluation or for printing or pasting in other documents;
» unlimited generation of different titration curves for drilling exercises and students' examinations.
buffers, zwitterionic amino acids, from single component to complex mixtures (30 or more species in equilibrium);
values iteractively computed with an accurate general equation (instead of the simple Henderson-Hasselbalch equation);
» fractional distribution, activities and apparent dissociation constants of all species at equilibrium are displayed.
simulated with the Virtual Titrator, read on the pH-meter during a potentiometric titration with a combined glass electrode as sensor, or imported/pasted from external source (e.g., automatic titrator);
(end points or equivalence points) of the curves are displayed automatically, one at a time, with interpolation and controlled smoothing (cubic splines);
by multiparametric least squares nonlinear regression - this feature is essential for very diluted and/or complex samples that exhibit titration curves with undefined inflections, eg., acid rain.
of any aqueous solution of acids, bases and mixtures;
(Gaussian distribution) in pH and/or volume, to test data analysis procedures;
(alpha plots) of mono or multiprotic acids or bases showing the fractional contribution of each protonated and unprotonated species in equilibrium, plotted against pH (helpful to locate isoelectric points of amino acids);
plotted against volume of titrant, with overlayed titration curve, revealing the principal species at the inflections and the contribution of each species at any stage of the titration;
of acids or bases showing the average number of protons bound to the Bronsted-Lowry (or Lewis) base as a function of pH as well as volume of titrant (with overlayed titration curve).
» equilibrium constants of some 250 acids and bases (see list) are already available in this user-expandable database.
modules with quick loading of pKas of 1 to 7 acids-base systems automatically from the Database.
CurTiPot is released as freeware for personal, educational and non-commercial use; for other applications, contact the author (copyright holder).Download the most recent version of CurTiPot from this page <www2.iq.usp.br/docente/gutz/Curtipot_.html>. Various download sites confirm that CurTiPot is safe and free of virus, spyware and addware. There is
Ion-ion iteraction corrections are disregarded in the simulation, evaluation and regression modules of the current CurTiPot version. This is not a problem because volumes of well defined end points (stoichiometric or equivalence points) of titration curves are unaffected by the little vertical shifts caused by the use of “pH” instead of pH.
The program is helpful also for other tasks like determining the amount of acid or base required to neutralize a sample (neutralization), to prepare or displace the pH of a buffer, to change color of a visual indicator, to find the isoelectric point of amino acids, etc.
If no action occurs when clicking on CurTiPot's buttons, habilitate macros in Excel 2007 or adjust Excel 97-2003 to medium security (Tools / Options / Security / Macro security / Security Level / Medium) and reload CurTiPot, allowing the activation of macros (required for iterative computing of pH, distribution curves generation, smoothing, etc.). All worksheets have embedded instructions and comments, expandable by the user. The worksheet with the Regression module uses the Solver supplement of Excel - provided by Microsoft with the Office package. In the menu Tools/Supplements/Solver, check the Solver box, search for the file on the HD or load it from the Office installation disk.
for the determination of concentrations and pKas of acids and bases from titration data by multiple nonlinear least squares regression.
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
The author provides you the freeware on an "as is" basis, with no warranties, express or implied, and reserves the right not to be responsible for the correctness, completeness, accuracy and error-free operation of CurTiPot. The author has introduced no spyware, adware, viruses or any form of malicious code in the program, as checked and assured by many of the distributors of the software (see list).
The all-in-one modular and interactive design of CurTiPot is user-friendly and lets you rapidly calculate the pH of any aqueous solution, from the simplest to the most complex one.The Virtual Titrator
Introduce your experimental data pairs of volume of titrant and pH directly into the spreadsheet of the Evaluation module. Do it point by point during the titration in the laboratory, or afterwards. Select the
A background in chemometrics, statistics or numerical data analysis is valuable but not essential to profitably explore the power and recognize the limits of the Regression module, in special, for data untreatable by graphical and linearization methods (Gran plot). For example, with
, from single component to complex mixtures (30 or more species in equilibrium);
simulated with the Virtual Titrator, read on the pH-meter during a potentiometric titration with a combined glass electrode as sensor, or imported/pasted from external source (e.g., automatic titrator);
- this feature is essential for very diluted and/or complex samples that exhibit titration curves with undefined inflections, eg., acid rain.
(alpha plots) of mono or multiprotic acids or bases showing the fractional contribution of each protonated and unprotonated species in equilibrium, plotted against pH (helpful to locate isoelectric points of amino acids);
plotted against volume of titrant, with overlayed titration curve, revealing the principal species at the inflections and the contribution of each species at any stage of the titration;
of acids or bases showing the average number of protons bound to the Bronsted-Lowry (or Lewis) base as a function of pH as well as volume of titrant (with overlayed titration curve).
CurTiPot is released as freeware for personal, educational and non-commercial use; for other applications, contact the author (copyright holder).Download the most recent version of CurTiPot from this page <www2.iq.usp.br/docente/gutz/Curtipot_.html>. Various download sites confirm that CurTiPot is safe and free of virus, spyware and addware. There is
Ion-ion iteraction corrections are disregarded in the simulation, evaluation and regression modules of the current CurTiPot version. This is not a problem because volumes of well defined end points (stoichiometric or equivalence points) of titration curves are unaffected by the little vertical shifts caused by the use of “pH” instead of pH.
The program is helpful also for other tasks like determining the amount of acid or base required to neutralize a sample (neutralization), to prepare or displace the pH of a buffer, to change color of a visual indicator, to find the isoelectric point of amino acids, etc.
If no action occurs when clicking on CurTiPot's buttons, habilitate macros in Excel 2007 or adjust Excel 97-2003 to medium security (Tools / Options / Security / Macro security / Security Level / Medium) and reload CurTiPot, allowing the activation of macros (required for iterative computing of pH, distribution curves generation, smoothing, etc.). All worksheets have embedded instructions and comments, expandable by the user. The worksheet with the Regression module uses the Solver supplement of Excel - provided by Microsoft with the Office package. In the menu Tools/Supplements/Solver, check the Solver box, search for the file on the HD or load it from the Office installation disk.
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
The author provides you the freeware on an "as is" basis, with no warranties, express or implied, and reserves the right not to be responsible for the correctness, completeness, accuracy and error-free operation of CurTiPot. The author has introduced no spyware, adware, viruses or any form of malicious code in the program, as checked and assured by many of the distributors of the software (see list).
Virtual Titrator makes the simulation of the titration curve of any acid, base or mixture a breeze; flexibility in the selection of sample size, concentration of ingredients, titration range, type, size and speed of titrant addition and dispersion of the "measurements" give great realism to the process. Quick loading of dissociation constants and one-click data transfer from the
module. Do it point by point during the titration in the laboratory, or afterwards. Select the smoothing factor of the spline that shows the most accurate interpolation of the endpoints (stoichiometric points or equivalence points) on the derivative curves.You will be pleasantly surprised with the effectiveness of spline smoothing for volumetric titration curves with clearly defined inflections and with the power of the Regression module to deal with more difficult data analysis. Try the
A background in chemometrics, statistics or numerical data analysis is valuable but not essential to profitably explore the power and recognize the limits of the Regression module, in special, for data untreatable by graphical and linearization methods (Gran plot). For example, with Regression, minute concentrations of some acidic and basic components in
CurTiPot is released as freeware for personal, educational and non-commercial use; for other applications, contact the author (copyright holder).Download the most recent version of CurTiPot from this page <www2.iq.usp.br/docente/gutz/Curtipot_.html>. Various download sites confirm that CurTiPot is safe and free of virus, spyware and addware. There is no need to install (or uninstall) CurTiPot. Simply run the Microsoft Excel
Ion-ion iteraction corrections are disregarded in the simulation, evaluation and regression modules of the current CurTiPot version. This is not a problem because volumes of well defined end points (stoichiometric or equivalence points) of titration curves are unaffected by the little vertical shifts caused by the use of “pH” instead of pH.
If no action occurs when clicking on CurTiPot's buttons, habilitate macros in Excel 2007 or adjust Excel 97-2003 to medium security (Tools / Options / Security / Macro security / Security Level / Medium) and reload CurTiPot, allowing the activation of macros (required for iterative computing of pH, distribution curves generation, smoothing, etc.). All worksheets have embedded instructions and comments, expandable by the user. The worksheet with the Regression module uses the Solver supplement of Excel - provided by Microsoft with the Office package. In the menu Tools/Supplements/Solver, check the Solver box, search for the file on the HD or load it from the Office installation disk.
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
The author provides you the freeware on an "as is" basis, with no warranties, express or implied, and reserves the right not to be responsible for the correctness, completeness, accuracy and error-free operation of CurTiPot. The author has introduced no spyware, adware, viruses or any form of malicious code in the program, as checked and assured by many of the distributors of the software (see list).
makes the simulation of the titration curve of any acid, base or mixture a breeze; flexibility in the selection of sample size, concentration of ingredients, titration range, type, size and speed of titrant addition and dispersion of the "measurements" give great realism to the process. Quick loading of dissociation constants and one-click data transfer from the
that shows the most accurate interpolation of the endpoints (stoichiometric points or equivalence points) on the derivative curves.You will be pleasantly surprised with the effectiveness of spline smoothing for volumetric titration curves with clearly defined inflections and with the power of the Regression module to deal with more difficult data analysis. Try the
Regression, minute concentrations of some acidic and basic components in acid rain samples titrated with strong base can be determined individually or grouped as follows: strong acids (H
(or uninstall) CurTiPot. Simply run the Microsoft ExcelTM software and open the curtipot_.xls file like any other spreadsheet. All preprogrammed equations and Visual Basic macros are self-contained, and completely removed when closing CurTiPot. No functions are added to Excel.
If no action occurs when clicking on CurTiPot's buttons, habilitate macros in Excel 2007 or adjust Excel 97-2003 to medium security (Tools / Options / Security / Macro security / Security Level / Medium) and reload CurTiPot, allowing the activation of macros (required for iterative computing of pH, distribution curves generation, smoothing, etc.). All worksheets have embedded instructions and comments, expandable by the user. The worksheet with the Regression module uses the Solver supplement of Excel - provided by Microsoft with the Office package. In the menu Tools/Supplements/Solver, check the Solver box, search for the file on the HD or load it from the Office installation disk.
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
makes the simulation of the titration curve of any acid, base or mixture a breeze; flexibility in the selection of sample size, concentration of ingredients, titration range, type, size and speed of titrant addition and dispersion of the "measurements" give great realism to the process. Quick loading of dissociation constants and one-click data transfer from the
that shows the most accurate interpolation of the endpoints (stoichiometric points or equivalence points) on the derivative curves.You will be pleasantly surprised with the effectiveness of spline smoothing for volumetric titration curves with clearly defined inflections and with the power of the Regression module to deal with more difficult data analysis. Try the
samples titrated with strong base can be determined individually or grouped as follows: strong acids (H2SO4 + HNO3), weak carboxylic acid (formic + acetic), bicarbonate (H
software and open the curtipot_.xls file like any other spreadsheet. All preprogrammed equations and Visual Basic macros are self-contained, and completely removed when closing CurTiPot. No functions are added to Excel.
If no action occurs when clicking on CurTiPot's buttons, habilitate macros in Excel 2007 or adjust Excel 97-2003 to medium security (Tools / Options / Security / Macro security / Security Level / Medium) and reload CurTiPot, allowing the activation of macros (required for iterative computing of pH, distribution curves generation, smoothing, etc.). All worksheets have embedded instructions and comments, expandable by the user. The worksheet with the Regression module uses the Solver supplement of Excel - provided by Microsoft with the Office package. In the menu Tools/Supplements/Solver, check the Solver box, search for the file on the HD or load it from the Office installation disk.
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
makes the simulation of the titration curve of any acid, base or mixture a breeze; flexibility in the selection of sample size, concentration of ingredients, titration range, type, size and speed of titrant addition and dispersion of the "measurements" give great realism to the process. Quick loading of dissociation constants and one-click data transfer from the Virtual Titrator to any of the data analysis modules -
that shows the most accurate interpolation of the endpoints (stoichiometric points or equivalence points) on the derivative curves.You will be pleasantly surprised with the effectiveness of spline smoothing for volumetric titration curves with clearly defined inflections and with the power of the Regression module to deal with more difficult data analysis. Try the
), weak carboxylic acid (formic + acetic), bicarbonate (H2CO3/HCO3-/CO3=) and ammonium ion (NH4+/NH3) (FORNARO, A.; GUTZ, I.G.R., Wet deposition and related atmospheric chemistry in the São Paulo metropolis, Brazil. Part 3: Trends in precipitation chemistry during 1983–2003, Atmospheric Environment, 2006, 40(30), 5893-5901). In principle, CurTiPot can simulate any titration curve in aqueous medium regardless of the number of mixed acid-base systems in equilibrium (within limitations given above). The program is frequently downloaded by users looking for the simulation and evaluation of titration curves of diprotic and triprotic
software and open the curtipot_.xls file like any other spreadsheet. All preprogrammed equations and Visual Basic macros are self-contained, and completely removed when closing CurTiPot. No functions are added to Excel.
If no action occurs when clicking on CurTiPot's buttons, habilitate macros in Excel 2007 or adjust Excel 97-2003 to medium security (Tools / Options / Security / Macro security / Security Level / Medium) and reload CurTiPot, allowing the activation of macros (required for iterative computing of pH, distribution curves generation, smoothing, etc.). All worksheets have embedded instructions and comments, expandable by the user. The worksheet with the Regression module uses the Solver supplement of Excel - provided by Microsoft with the Office package. In the menu Tools/Supplements/Solver, check the Solver box, search for the file on the HD or load it from the Office installation disk.
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
to any of the data analysis modules - Evaluation and Regression - make it easy to compare a "graphical" or empirical method with the numerical one in a matter of seconds! This is great for learning and teaching as well as for the optimization of new titrations.
that shows the most accurate interpolation of the endpoints (stoichiometric points or equivalence points) on the derivative curves.You will be pleasantly surprised with the effectiveness of spline smoothing for volumetric titration curves with clearly defined inflections and with the power of the Regression module to deal with more difficult data analysis. Try the Regression module to obtain the best possible estimation of the concentrations (and pKas) of species involved in protonation chemical equilibria. The chemometric approach of
/NH3) (FORNARO, A.; GUTZ, I.G.R., Wet deposition and related atmospheric chemistry in the São Paulo metropolis, Brazil. Part 3: Trends in precipitation chemistry during 1983–2003, Atmospheric Environment, 2006, 40(30), 5893-5901). In principle, CurTiPot can simulate any titration curve in aqueous medium regardless of the number of mixed acid-base systems in equilibrium (within limitations given above). The program is frequently downloaded by users looking for the simulation and evaluation of titration curves of diprotic and triprotic
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
- make it easy to compare a "graphical" or empirical method with the numerical one in a matter of seconds! This is great for learning and teaching as well as for the optimization of new titrations.
module to obtain the best possible estimation of the concentrations (and pKas) of species involved in protonation chemical equilibria. The chemometric approach of multiparametric least-squares nonlinear regression
) (FORNARO, A.; GUTZ, I.G.R., Wet deposition and related atmospheric chemistry in the São Paulo metropolis, Brazil. Part 3: Trends in precipitation chemistry during 1983–2003, Atmospheric Environment, 2006, 40(30), 5893-5901). In principle, CurTiPot can simulate any titration curve in aqueous medium regardless of the number of mixed acid-base systems in equilibrium (within limitations given above). The program is frequently downloaded by users looking for the simulation and evaluation of titration curves of diprotic and triprotic
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
- make it easy to compare a "graphical" or empirical method with the numerical one in a matter of seconds! This is great for learning and teaching as well as for the optimization of new titrations.
multiparametric least-squares nonlinear regression is effective when all relevant pKas fall within (or near outside) the pH range covered by your titration data.
) (FORNARO, A.; GUTZ, I.G.R., Wet deposition and related atmospheric chemistry in the São Paulo metropolis, Brazil. Part 3: Trends in precipitation chemistry during 1983–2003, Atmospheric Environment, 2006, 40(30), 5893-5901). In principle, CurTiPot can simulate any titration curve in aqueous medium regardless of the number of mixed acid-base systems in equilibrium (within limitations given above). The program is frequently downloaded by users looking for the simulation and evaluation of titration curves of diprotic and triprotic
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
is effective when all relevant pKas fall within (or near outside) the pH range covered by your titration data.
) (FORNARO, A.; GUTZ, I.G.R., Wet deposition and related atmospheric chemistry in the São Paulo metropolis, Brazil. Part 3: Trends in precipitation chemistry during 1983–2003, Atmospheric Environment, 2006, 40(30), 5893-5901). In principle, CurTiPot can simulate any titration curve in aqueous medium regardless of the number of mixed acid-base systems in equilibrium (within limitations given above). The program is frequently downloaded by users looking for the simulation and evaluation of titration curves of diprotic and triprotic
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
) (FORNARO, A.; GUTZ, I.G.R., Wet deposition and related atmospheric chemistry in the São Paulo metropolis, Brazil. Part 3: Trends in precipitation chemistry during 1983–2003, Atmospheric Environment, 2006, 40(30), 5893-5901). In principle, CurTiPot can simulate any titration curve in aqueous medium regardless of the number of mixed acid-base systems in equilibrium (within limitations given above). The program is frequently downloaded by users looking for the simulation and evaluation of titration curves of diprotic and triprotic
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
) (FORNARO, A.; GUTZ, I.G.R., Wet deposition and related atmospheric chemistry in the São Paulo metropolis, Brazil. Part 3: Trends in precipitation chemistry during 1983–2003, Atmospheric Environment, 2006, 40(30), 5893-5901). In principle, CurTiPot can simulate any titration curve in aqueous medium regardless of the number of mixed acid-base systems in equilibrium (within limitations given above). The program is frequently downloaded by users looking for the simulation and evaluation of titration curves of diprotic and triprotic amino acids. We have used CurTiPot, eg., to simulate and feed pH vs. titrant volume values to a new method of analysis of conductometric titration data (COELHO, L.H.G. and GUTZ, I.G.R., Trace analysis of acids and bases by conductometric titration with multiparametric non-linear regression, Talanta, 2006,
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations made by CurTiPot, although they will occur for many combinations of acids and bases of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated protons, H+, and pH is strictly defined as -log a[H+] (where a[H+] is the activity of hydrated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously corrected for ion-ion interaction by the Davies equation.
. We have used CurTiPot, eg., to simulate and feed pH vs. titrant volume values to a new method of analysis of conductometric titration data (COELHO, L.H.G. and GUTZ, I.G.R., Trace analysis of acids and bases by conductometric titration with multiparametric non-linear regression, Talanta, 2006,
. We have used CurTiPot, eg., to simulate and feed pH vs. titrant volume values to a new method of analysis of conductometric titration data (COELHO, L.H.G. and GUTZ, I.G.R., Trace analysis of acids and bases by conductometric titration with multiparametric non-linear regression, Talanta, 2006,
. We have used CurTiPot, eg., to simulate and feed pH vs. titrant volume values to a new method of analysis of conductometric titration data (COELHO, L.H.G. and GUTZ, I.G.R., Trace analysis of acids and bases by conductometric titration with multiparametric non-linear regression, Talanta, 2006, 69(1), 204-209).
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