Curtipot - Pka Calculator
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Analy
Copyright © 1992 - 2008 Prof. Ivano G.R. Gutz [email protected]
Ver
for M
http://www2.iq.usp.b rtipot_.h
This freeware is a courtesy of Dr. Ivano Gebhardt Rolf Gutz - Full Professor (since 1992) 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 Electrochemistr 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
pH and Acid-Base Titration Curves: Analysis and Simulation
Some features and uses o
• pH calculation of aqueous solutio
• Simulation of simple and complex
» generation of curves with equal
» simulation of experimental rand
» overlay of multiple simulated cu
Applications
• Data analysis of real and simulate
» Evaluation of curves by interpo
» determination of concentrations
• Distribution of species and proton
Installation
Read the License first (place mouse on
Configure Microsoft Excel to medium se
The Regression module becomes oper
Regularly check for updated releases a
Remarks
Ionic strength and activity coefficient co
Experimental pH values are assumed fr
Version 3.3.2 (2008)
The author reserves the right not to be
for MS-Excel 1997 - 2007 ®
Please report errors and incompatibilitie
Fast Start
www2.iq.usp.br/docente/gutz/Cu rtipot_.html
Click on the pH_calc tab, at the botton
Click on Calculate pH; clear all concen
Read local instructions in comment box Switch to the preloaded Simulation of
Find endpoints of your real or simulated
Play and learn with the Distribution mo Save your data, settings and results in
sy of
History
The software CurTiPot, version 1.0 for D
ão Paulo, SP, Brazil
Version 2 appeared in 1992. Besides vo
-2006; 2006-2008)
Version 3.0 for Excel is an evolution of
07) and Electrochemistry Communications (2005 -->)
Version 3.1 was the first translated to E
Brazil, 2007
Version 3.2, released in December 200 Version 3.3, from January 2008, has a
Some 30 thousand copies of CurTiPot
CurTiPot was written almost durin
eatures and uses of CurTiPot (hover on red mark at Q2 to read about the name and or
culation of aqueous solutions (>30 species in equilibrium)
tion of simple and complex acid-base titration curves - Virtual Titrator
ration of curves with equally spaced data in pH or volume
lation of experimental random errors in pH and volume
ay of multiple simulated curves for comparison
nalysis of real and simulated curves
uation of curves by interpolation, smoothing and automatic endpoint detection
rmination of concentrations and refinement pKas by non-linear regression
ution of species and protonation of bases vs. pH and vs. volume
License first (place mouse on red dot at left); if you agree with all terms, you can use CurTiPot in educational and
Microsoft Excel to medium security (Tools/Macro/Security/Security level/Medium), open the curtipot_.xls file and a
ssion module becomes operational after activation of the Solver supplement; you can do this later
check for updated releases at the author’s site www2.iq.usp.br/docente/gutz (University of São Paulo, Brasil)
gth and activity coefficient corrections available only in the pH calc module
tal pH values are assumed free of calibration, junction potential and alkaline errors of the sensor (to be corrected
r reserves the right not to be responsible for the correctness, completeness, accuracy and bug-free operation of th
ort errors and incompatibilities of Curtipot (developed for Excel 9 and 10) to the author;
e 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
alculate pH; clear all concentrations and check the pH of water; test various solutions with one ore more species
instructions in comment boxes by placing the mouse on cells with red marks (like in Q2, Q13, Q15 and Q21 in th
he preloaded Simulation of the titration of phosphoric acid; start clicking on the buttons at the left of the figure; ch
oints of your real or simulated curves with Evaluation. There are buttons to load the last titration curve from Simu
earn with the Distribution module; enjoy the Graphs before you advance to the less simple but more powerful Re
data, settings and results in Curtipot_anyname.xls files to preserve the original software (optionally deleting unus
are CurTiPot, version 1.0 for DOS (Disk Operating System, Microsoft), was created in 1991 in Turbo Basic and lau
appeared in 1992. Besides volumetry, it accepts data from titrations with coulometric generation of reactants.
0 for Excel is an evolution of the DOS version. A new Regression module is the most significant improvement. It
1 was the first translated to English. It was launched at May 1st, 2006, at the site www2.iq.usp.br/docente/gutz/Cu
2, released in December 2006, includes a separate pH_calc module with activity coefficient estimation.
3, from January 2008, has a frindlier interface with the Database; logarithmic distribution diagram generation over
housand copies of CurTiPot 3.1 and 3.2. were downloaded to over 100 countries from the author's site during th
was written almost during weekends and holidays, in São Paulo and, sometimes, at the beach: h
d about the name and origins of the program)
CurTiPot in educational and non-commercial applications
en the curtipot_.xls file and activate the macros do this later
ty of São Paulo, Brasil)
the sensor (to be corrected previously for most accurate results) and bug-free operation of the freeware CurTiPot Use the e-mail: [email protected]
asp all the stuff at once, look for the pH at the dark blue cell H21;
s with one ore more species of the preloaded acid-base systems;
Q2, Q13, Q15 and Q21 in this page);
ns at the left of the figure; change some concentrations afterwards;
ast titration curve from Simulation;
simple but more powerful Regression to fit concentrations and pKas;
are (optionally deleting unused spreadsheets, but not the this first one);
1991 in Turbo Basic and launched in 1992.
generation of reactants. significant improvement. It was released in 2006 (in Portuguese).
w2.iq.usp.br/docente/gutz/Curtipot_.html.
fficient estimation.
on diagram generation overlayed on the titration curve was added.
m the author's site during the first 20 months; 200 other software sites distribute the program.
metimes, 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
64902&spn=0.020101,0.028753&t=h
pH Calculator
Solution composition - reagents added, in mol/L Fill out concentrations; Enter; Click button B18. Acid / Base Protonation
Acetic acid
Ammonia
Phosphoric acid
Citric acid
EDTA
Alanine
[B]
0.06 0.04
[HB] [H2B] [H3B] [H4B] [H5B] [H6B] Σ[HiB]
0
0
0.1
0
0
0
Σ[H] ΣziCi
0
0
0.14
0
0
0
0
0
-0.16
0
0
0
Electrolyte Ci (mol/L)
Na+ 0.16
K+
Ca++
Cl-
NO3-
ClO4-
ziCi
0.16
0
0
0
0
0
Charge Balance
OK
a H+
9.865E-08
pH
Citric acid
EDTA
Alanine
0.000E+00
0.000E+00
0.000E+00
Results at chemical equilibrium Ionic strength
0.2220
γ H+
Correction of ionic strength effects
0.743
Equilibrium concentration of species, in mol/L Acid / Base protonation [B]
Acetic acid
Ammonia
Phosphoric acid 1.221E-06
[HB] [H2B]
6.100E-02
[H3B]
4.018E-07
3.900E-02
[H4B] [H5B] [H6B] Σ[HiB]
0.000E+00
0.000E+00
1.000E-01
Species distribution (fractional composition, in %) Acid / Base protonation %B
Acetic acid
Ammonia
99.58
0.43
Phosphoric acid 0.00
% HB % H2 B
0.42
99.57
% H3 B
at pH = 7.006 Citric acid EDTA
and p[H] = Alanine
94.73
0.53
0.19
61.00
5.26
96.69
99.81
39.00
0.01
2.78
0.00
0.00
0.00
0.00
% H4 B
0.00
% H5 B
0.00
% H6 B
0.00
% Σ[HiB]
100.00
100.00
100.00
Activity coefficient (γ) of species Acid / Base protonation
100.00
100.00
at pH = 7.006 Citric acid EDTA
100.00 and I = Alanine
Acetic acid
Ammonia
γB γ HB γ H2B γ H3B γ H4B γ H5B γ H6B
0.743
1.000
Phosphoric acid 0.069
1.000
0.743
Eletrolyte
Na+
K+
Ca++
Cl-
NO3-
ClO4-
γi
0.743
0.743
0.304
0.743
0.743
0.743
0.069
0.009
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
Average protonation (h) of (conjugated) bases Acid / Base h
Acetic acid
Ammonia
0.004
0.996
Phosphoric acid 1.390
Citric acid 0.053
at pH = 7.006 EDTA Alanine 1.022
0.998
pKas of the acids and bases in the solution
read comment
ations; Enter; Click button B18.
Acetic acid 1
Carbonic acid
Ammonia2
Phosphoric 8 acid
Acid / Base
Acetic acid
Ammonia
Phosphoric acid
Charge of B pKa1
-1
0
-3
4.757
9.244
2.148
pKa2
7.199
pKa3
12.350
Citric acid
pKa4 pKa5 ΣΣ
pKa6
0
1.000E-01
Na+
K+
Ca++
0
1.390E-01
Electrolyte Ion charge
1
1
2
0
-0.16
pKw
13.997
Davies equation parameters
-
for activity coefficient estimation 0
0.509
Change crite
0
b
0.300
Fill out, change or le
'-log of ion concentrations
pOH
Carbonic acid
[H ] +
1.79E-07 [OH ] -
1.37E-07
6.991 Acid / Base Charge of B pK'an = logK'p1
p[H] Acetic acid
4.499
9.244
11.575 6.683 1.8898
pK'an-4 = logK'p5
85.77 14.14
1.000E-01
pK'w
Stepwise apparent constants recalculated fo Ammonia Phosphoric acid -3
pK'an-2 = logK'p3
pK'an-5 = logK'p6
p[OH]
0
pK'an-1 = logK'p2
ΣΣ
6.877
-1
pK'an-3 = logK'p4
0.10
c h
A
7.006
6.877 Carbonic acid
n o t
0.16
'-log of ion activities
0.000E+00
D o
13.74
100.00 0.2220 Carbonic acid 0.304 0.743 1.000
-
Carbonic acid 1.140
Overall protonation constants = βp =
Click on K2 to Q2; select acids/bases; click on J2; read M1
horic acid
Citric acid4
5
EDTA
Alanine 17
pKa(n) = -log Kd(HB-->B) = log Kp(1
Carbonic3acid
Citric acid
EDTA
Alanine
Carbonic acid
Acid / Base
Acetic acid
-3
-4
-1
-2
Charge of B
3.128
0.000
2.348
6.352
-1 5.715E+04
4.761
1.500
9.867
10.329
6.396
2.000
Cl-
10.170 NO3-
ClO4-
-
Kw
1.01E-14
-1
-1
-1
βp1 βp2 βp3 βp4 βp5 βp6
2.680 6.110
Color coding D o
n o t
c h a n g e
Change criteriously Fill out, change or leave blank
No ion-ion interaction corrections (unity activity coefficients)
6.862
"p[H]"
7.393
"p[OH]"
constants recalculated for I = 0.22200 Citric acid EDTA
Alanine
Carbonic acid
-3
-1
-2
6.604
Overall appa
-4
5.621
9.137
9.609
9.813
4.245
5.335
2.348
6.094
2.8698
2.1635 1.7418 1.5 0.26
Acid / Base Charge of B
β'p1 β'p2 β'p3 β'p4 β'p5 β'p6 K'w
Acetic acid -1 3.15E+04
1.82E-14
tion constants = βp = ΣKp (calculated by the program)
og Kd(HB-->B) = log Kp(1) Ammonia
Phosphoric acid
Citric acid
EDTA
Alanine
Carbonic acid
0 1.754E+09
-3 2.239E+12
-3 2.489E+06
-4 1.479E+10
-1 7.362E+09
-2 2.133E+10
3.540E+19
1.435E+11
1.905E+16
1.641E+12
4.797E+16
4.977E+21
1.928E+14
9.120E+18 9.120E+20 2.884E+22 2.884E+22
Overall apparent protonation constants recalculated for I = 0.22200 Ammonia Phosphoric Citric acid EDTA Alanine acid 0 1.75E+09
Carbonic acid
-3 3.76E+11
-3 4.18E+05
-4 1.37E+09
-1 4.06E+09
-2 6.49E+09
1.81E+18
7.34E+09
2.97E+14
9.05E+11
8.06E+15
1.40E+20
5.44E+12
4.32E+16 2.39E+18 7.54E+19 1.37E+20
pKas loaded from the Database Click on J2 to use these pKas in the pH calculation Acid / Base
Acetic acid
Ammonia
Phosphoric acid
Citric acid
EDTA
Charge of B pKa1 = logKpn
-1
0
-3
-3
-4
4.757
9.244
2.148
3.128
0.000
7.199
4.761
1.500
12.350
6.396
2.000
pKa2 = logKpn-1 pKa3 = logKpn-2 pKa4 = logKpn-3 pKa5 = logKpn-4 pKa6 = logKpn-5
2.680 6.110 10.170
Alanine
Carbonic acid
-1
-2
2.348
6.352
9.867
10.329
Virtual Titrator – Simulation of curves Titrand (sample) and titrant (standard) composition (concentrations in mol/L) Titrand Species
EDTA
[B] [HB] [H2B] [H3B] [H4B] [H5B] [H6B] Σ[HiB] Σ[H] Titrant [B] [HB] [H2B]
Phosphoric acid
L-Glutamic acid
Acetic acid
Ammonia
HCl
0.05
0 0.05 0 0 0.15 0 Strong ACID Strong BASE Carbonic ac. 0.1
Σ[HiB] Σ[H]
0 0
initial "pH"
1.806
0.1 0
0 0
ΣΣ 1.00E-01 0.00E+00
0 0
0 0 0 0 Volumes of titrand and titrant (in mL) Titrand Water Dispensed added
20 Titrant max.
50.00
0 Nº of titrant additions
50
Titrations of hydrochloric, phosphoric (20 mL, 0.05 mol/L, with 0.1 m 13.0 12.0 11.0 10.0 9.0 pH
8.0 7.0 6.0 5.0 4.0 3.0 Data ID on curves
2.0
Copying curves
1.0 0.0
Resizing axis
2.5
5.0
7.5 10.0 12.5 15.0 17.5 20.0 22.5 25.0
Other graphics
Volume of titra
Data analysis Vadd
"pH"
Vadd
"pH"
[H]
CHtot =
Dill. factor
(mL)
simulated
0.000 2.157 4.096 5.754 7.077 8.061 8.749 9.210 9.508 9.697 9.817 9.894 9.944 9.982 10.014 10.050 10.098 10.170 10.282 10.457 10.730 11.144 11.748 12.577 13.626 14.824 16.044 17.146 18.041 18.706 19.169 19.478 19.677 19.804 19.886 19.941 19.982 20.018 20.059 20.115 20.200 20.333 20.548 20.896 21.459 22.365 23.818 26.155 29.983 36.644 50.000
1.806 2.020 2.235 2.449 2.664 2.878 3.093 3.307 3.522 3.736 3.951 4.165 4.380 4.594 4.809 5.023 5.238 5.452 5.667 5.881 6.096 6.310 6.525 6.739 6.954 7.168 7.383 7.598 7.812 8.027 8.241 8.456 8.670 8.885 9.099 9.314 9.528 9.743 9.957 10.172 10.386 10.601 10.815 11.030 11.244 11.459 11.673 11.888 12.102 12.317 12.531
with "error" (do not use)
simulated with "error"
CHcalc 1.563E-02 9.540E-03 5.822E-03 3.553E-03 2.168E-03 1.323E-03 8.073E-04 4.927E-04 3.006E-04 1.835E-04 1.120E-04 6.832E-05 4.169E-05 2.544E-05 1.552E-05 9.474E-06 5.781E-06 3.528E-06 2.153E-06 1.314E-06 8.017E-07 4.892E-07 2.985E-07 1.822E-07 1.112E-07 6.784E-08 4.140E-08 2.526E-08 1.542E-08 9.408E-09 5.741E-09 3.503E-09 2.138E-09 1.305E-09 7.961E-10 4.858E-10 2.965E-10 1.809E-10 1.104E-10 6.737E-11 4.111E-11 2.509E-11 1.531E-11 9.342E-12 5.701E-12 3.479E-12 2.123E-12 1.296E-12 7.906E-13 4.824E-13 2.944E-13
1.500E-01 1.354E-01 1.245E-01 1.165E-01 1.108E-01 1.069E-01 1.044E-01 1.027E-01 1.017E-01 1.010E-01 1.006E-01 1.004E-01 1.002E-01 1.001E-01 9.995E-02 9.983E-02 9.967E-02 9.944E-02 9.907E-02 9.850E-02 9.763E-02 9.633E-02 9.450E-02 9.209E-02 8.922E-02 8.615E-02 8.323E-02 8.076E-02 7.886E-02 7.751E-02 7.659E-02 7.599E-02 7.561E-02 7.537E-02 7.521E-02 7.511E-02 7.503E-02 7.497E-02 7.489E-02 7.478E-02 7.463E-02 7.438E-02 7.399E-02 7.336E-02 7.236E-02 7.081E-02 6.846E-02 6.500E-02 6.002E-02 5.296E-02 4.286E-02
Titrand (sample) 1.000E+00 9.026E-01 8.300E-01 7.766E-01 7.386E-01 7.127E-01 6.957E-01 6.847E-01 6.778E-01 6.735E-01 6.708E-01 6.690E-01 6.679E-01 6.671E-01 6.664E-01 6.656E-01 6.645E-01 6.629E-01 6.605E-01 6.567E-01 6.508E-01 6.422E-01 6.300E-01 6.139E-01 5.948E-01 5.743E-01 5.549E-01 5.384E-01 5.258E-01 5.167E-01 5.106E-01 5.066E-01 5.041E-01 5.025E-01 5.014E-01 5.007E-01 5.002E-01 4.998E-01 4.993E-01 4.986E-01 4.975E-01 4.959E-01 4.932E-01 4.890E-01 4.824E-01 4.721E-01 4.564E-01 4.333E-01 4.001E-01 3.531E-01 2.857E-01
pKas of the acids and bases in the solution
read instructions
EDTA
Carbonic acid
0 0 and and titrant (in mL) Sum (initial vol.)
20.00
Nº of titrant additions
ΣΣ 5.000E-02 1.500E-01
Phosphoric 8 acid
L-Glutamic 98 acid
Acid / Base
EDTA
Phosphoric acid
L-Glutamic acid
Charge of B pKa1 pKa2 pKa3 pKa4 pKa5 pKa6
-4 0.000 1.500 2.000 2.680 6.110 10.170 13.997
-3 2.148 7.199 12.350
-1 2.230 4.420 9.950
pKw
Dispersion simulation S pH= S Vol=
5
0.000 0.000
Titration speed Slower Faster
0 delay (s)
of hydrochloric, phosphoric and glutamic acids mL, 0.05 mol/L, with 0.1 mol/L NaOH)
.0 17.5 20.0 22.5 25.0 27.5 30.0 32.5 35.0 37.5 40.0 42.5 45.0 47.5 50.0 Volume of titrant (mL) Dill. Factor
h1
h2
h3
h4
h5
Titrant (buret) 0.000E+00 9.735E-02 1.700E-01 2.234E-01 2.614E-01 2.873E-01 3.043E-01 3.153E-01 3.222E-01 3.265E-01 3.292E-01 3.310E-01 3.321E-01 3.329E-01 3.336E-01 3.344E-01 3.355E-01 3.371E-01 3.395E-01 3.433E-01 3.492E-01 3.578E-01 3.700E-01 3.861E-01 4.052E-01 4.257E-01 4.451E-01 4.616E-01 4.742E-01 4.833E-01 4.894E-01 4.934E-01 4.959E-01 4.975E-01 4.986E-01 4.993E-01 4.998E-01 5.002E-01 5.007E-01 5.014E-01 5.025E-01 5.041E-01 5.068E-01 5.110E-01 5.176E-01 5.279E-01 5.436E-01 5.667E-01 5.999E-01 6.469E-01 7.143E-01
EDTA
Phosphoric acid 2.6873 2.5729 2.4501 2.3331 2.2336 2.1568 2.1019 2.0647 2.0403 2.0248 2.0149 2.0086 2.0043 2.0011 1.9981 1.9947 1.9900 1.9829 1.9718 1.9543 1.9270 1.8856 1.8252 1.7423 1.6374 1.5176 1.3956 1.2854 1.1960 1.1295 1.0831 1.0524 1.0325 1.0199 1.0119 1.0067 1.0032 1.0004 0.9977 0.9945 0.9899 0.9829 0.9719 0.9545 0.9274 0.8863 0.8262 0.7436 0.6390 0.5192 0.3973
L-Glutamic acid
Acetic acid
Ammonia
amic acid
Click on K2 to Q2; select acids/bases; click on J2; read M1 Acetic acid 1
Ammonia2
6
HCl
Carbonic3acid
Acetic acid
Ammonia
HCl
Carbonic acid
Strong ACID
-1 4.757
0 9.244
-1 -7.000
-2 6.352 10.329
-1 -6
h1 titrant
h2 titrant
h3 titrant
Color coding D o n o t c h a n g e Change criteriously Fill out, change or leave blank
h6
h7
HCl
Carbonic acid
Strong ACID
Strong BASE 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9998 0.9996 0.9994
Carbonic ac.
Overall protonation constants = βp = ΣKp (calculated by the progra Titrant
Titrand
Strong BASE
Carbonic ac.
Acid / Base
EDTA
-1 15.745
-2 6.35 10.33
Charge of B
-4 1.479E+10 1.905E+16 9.120E+18 9.120E+20 2.884E+22 2.884E+22 1.007E-14
βp1 βp2 βp3 βp4 βp5 βp6 Kw
Phosphoric acid
L-Glutamic acid
-3 2.239E+12 3.540E+19 4.977E+21
-1 8.913E+09 2.344E+14 3.981E+16
ΣKp (calculated by the program)
pKa(n) = -log Kd(HB-->B) = log Kp(1) Titrant
Acetic acid
Ammonia
HCl
Carbonic acid
Strong ACID
Strong BASE
-1 5.715E+04
0 1.754E+09
-1 1.000E-07
-2 2.133E+10 4.797E+16
-1 1.000E-06
-1 5.559E+15
pKas loaded from the Database Titrand Carbonic ac.
Acid / Base
EDTA
-2 2.133E+10 4.797E+16
Charge of B pKa1 = logKpn pKa2 = logKpn-1 pKa3 = logKpn-2 pKa4 = logKpn-3 pKa5 = logKpn-4 pKa6 = logKpn-5
-4 0.000 1.500 2.000 2.680 6.110 10.170
Click on J2 to use these pKas in the Simulation Phosphoric acid
L-Glutamic acid
-3 2.148 7.199 12.350
-1 2.230 4.420 9.950
Acetic acid -1 4.757
e Simulation Ammonia
HCl
Carbonic acid
0 9.244
-1 -7.000
-2 6.352 10.329
Curvas anteriores retidas Vol
1 0 3.16 5.55 7.2 8.28 8.96 9.38 9.63 9.78 9.87 9.92 9.95 9.97 9.98 9.99 9.99 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10.01 10.01 10.02 10.03 10.05 10.09 10.15 10.25 10.43 10.74 11.28 12.23 13.99 17.45 25.26 50
Curvas anteriores retidas pH
Vol
pH
Vol
pH
Vol
pH
Vol
pH
1
2
2
3
3
1.3 1.53 1.76 1.99 2.22 2.45 2.68 2.9 3.13 3.36 3.59 3.82 4.05 4.28 4.51 4.74 4.97 5.19 5.42 5.65 5.88 6.11 6.34 6.57 6.8 7.03 7.26 7.49 7.71 7.94 8.17 8.4 8.63 8.86 9.09 9.32 9.55 9.78 10 10.23 10.46 10.69 10.92 11.15 11.38 11.61 11.84 12.07 12.3 12.52 12.75
0 2.05 3.94 5.62 7.03 8.17 9.08 9.86 10.6 11.42 12.38 13.5 14.74 15.98 17.09 18 18.67 19.14 19.46 19.66 19.79 19.87 19.92 19.96 19.98 20 20.01 20.03 20.06 20.11 20.18 20.29 20.46 20.73 21.14 21.74 22.56 23.6 24.79 26.03 27.17 28.14 28.93 29.59 30.21 30.92 31.88 33.39 35.94 40.58 50
1.84 2.05 2.26 2.48 2.69 2.9 3.11 3.32 3.54 3.75 3.96 4.17 4.39 4.6 4.81 5.02 5.24 5.45 5.66 5.87 6.09 6.3 6.51 6.72 6.93 7.15 7.36 7.57 7.78 8 8.21 8.42 8.63 8.85 9.06 9.27 9.48 9.7 9.91 10.12 10.33 10.54 10.76 10.97 11.18 11.39 11.61 11.82 12.03 12.24 12.46
0 3.17 5.55 7.21 8.29 8.96 9.38 9.63 9.78 9.87 9.92 9.95 9.97 9.98 9.99 9.99 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10.01 10.01 10.02 10.03 10.05 10.09 10.15 10.25 10.43 10.74 11.28 12.23 13.99 17.45 25.25 50
1.3 1.53 1.76 1.99 2.22 2.45 2.68 2.9 3.13 3.36 3.59 3.82 4.05 4.28 4.51 4.74 4.97 5.2 5.42 5.65 5.88 6.11 6.34 6.57 6.8 7.03 7.26 7.49 7.72 7.95 8.17 8.4 8.63 8.86 9.09 9.32 9.55 9.78 10.01 10.24 10.47 10.69 10.92 11.15 11.38 11.61 11.84 12.07 12.3 12.53 12.76
4
4
5
5
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
pKa1 = logKpn
2.148
β1
of the acid/base system
pKa2 = logKpn-1
7.199
β2
Phosphoric acid
pKa3 = logKpn-2
12.350
β3
a) as a function of pH e b) overlayed on
pKa4 = logKpn-3
β4
pKa5 = logKpn-4
β5
pKa6 = logKpn-5
β6
Phosphoric acid
1 Simulated titration curve
Charge of B
-3
Protonations
Distribution of HiB species
1.00 0.90 0.80 0.70 ai
0.60 0.50 0.40 0.30 0.20 0.10 0.00 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
9.0
10.0
11.0
12.0
13.0
pH Distribution of HiB species
0.00 -1.00 -2.00 log ai
-3.00 -4.00 -5.00 -6.00 -7.00 -8.00 0.0
1.0
2.0
3.0
4.0
5.0
6.0
7.0 pH
8.0
-6.00 -7.00 -8.00 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
11.0
12.0
13.0
pH Average protonation (h) of the base B
average protonation
3.0 2.8 2.5 2.3 2.0 1.8 1.5 1.3 1.0 0.8 0.5 0.3 0.0 0.0
1.0
2.0
3.0
4.0
5.0
6.0
7.0 pH
8.0
9.0
10.0
read comment
rotonation constants
0
Color coding of species
βp
αB
2.239E+12
α HB
3.540E+19
α H2B
Data ID on curves
4.977E+21
α H3B
How to copy/paste a curve
α H4B
How to change the axis of a curve
α H5B α H6B 3
Distribution of HiB species along a titration
1.00 0.90 0.80 0.70 ai
0.60 0.50 0.40 0.30 0.20 0.10 11.0
12.0
13.0
0.00 0.0
14.0
5.0
10.0
15.0
20.0
25.0
30.0
35.0
Volume (mL) Distribution of HiB species along a titration
0.00 -1.00
log ai
-2.00 -3.00 -4.00 -5.00 -6.00 -7.00
11.0
12.0
13.0
14.0
-8.00 0.0 2.5 5.0 7.5 1 1 1 1 2 2 2 2 3 3 3 0.0 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 2.5 5.0 Volume (mL)
-7.00
11.0
12.0
13.0
-8.00 0.0 2.5 5.0 7.5 1 1 1 1 2 2 2 2 3 3 3 0.0 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 2.5 5.0
14.0
Volume (mL) Average protonation (h) of the base along a titration
2.8 2.5 2.3 average protonation
0
-6.00
2.0 1.8 1.5 1.3 1.0 0.8 0.5
11.0
12.0
13.0
14.0
0.3 0.0
5.0
10.0
15.0
20.0
25.0 Volume (mL)
30.0
35.0
Color coding D o
n o t
c h a n g e
Change criteriously Fill out, change or leave blank
Molar fraction of each species as a funciton alpha 0
pH
species along a titration
25.0
30.0
35.0
40.0
45.0
50.0
Volume (mL)
species along a titration
2 2 2 3 3 3 3 4 4 4 4 5 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 Volume (mL)
h 0.000 0.200 0.400 0.600 0.800 1.000 1.200 1.400 1.600 1.800 2.000 2.200 2.400 2.600 2.800 3.000 3.200 3.400 3.600 3.800 4.000 4.200 4.400 4.600 4.800 5.000 5.200 5.400 5.600 5.800 6.000 6.200 6.400 6.600 6.800 7.000 7.200 7.400 7.600 7.800 8.000
B 2.993 2.989 2.982 2.972 2.957 2.934 2.899 2.848 2.779 2.690 2.584 2.470 2.359 2.261 2.182 2.123 2.081 2.053 2.034 2.021 2.013 2.008 2.004 2.001 1.998 1.995 1.991 1.985 1.976 1.962 1.941 1.909 1.863 1.799 1.715 1.613 1.499 1.386 1.284 1.200 1.136
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 2 2 3 3 3 3 4 4 4 4 5 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 Volume (mL)
) of the base along a titration
25.0
Volume (mL)
30.0
35.0
40.0
45.0
50.0
8.200 8.400 8.600 8.800 9.000 9.200 9.400 9.600 9.800 10.000 10.200 10.400 10.600 10.800 11.000 11.200 11.400 11.600 11.800 12.000 12.200 12.400 12.600 12.800 13.000 13.200 13.400 13.600 13.800 14.000
1.091 1.059 1.038 1.024 1.015 1.009 1.005 1.002 1.000 0.997 0.994 0.990 0.983 0.973 0.957 0.934 0.899 0.849 0.780 0.691 0.586 0.471 0.360 0.262 0.183 0.124 0.082 0.053 0.034 0.022
0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.003 0.004 0.007 0.011 0.017 0.027 0.043 0.066 0.101 0.151 0.220 0.309 0.414 0.529 0.640 0.738 0.817 0.876 0.918 0.947 0.966 0.978
Options of the A8 slider Simulated titration curve Titration curve under Evaluation Titration curve under Regression No titration curve
each species as a funciton of pH alpha 1
HB 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.003 0.004 0.006 0.010 0.016 0.025 0.038 0.059 0.091 0.137 0.201 0.285 0.387 0.501 0.614 0.716 0.800 0.863
alpha 2 H 2B 0.007 0.011 0.018 0.028 0.043 0.066 0.101 0.152 0.221 0.310 0.416 0.530 0.641 0.739 0.818 0.877 0.918 0.947 0.966 0.978 0.986 0.990 0.993 0.994 0.994 0.992 0.989 0.984 0.975 0.961 0.940 0.909 0.863 0.799 0.715 0.613 0.499 0.386 0.284 0.200 0.137
Molar fraction of each species durin alpha 3 alpha 4 H3 B H4B 0.993 0.989 0.982 0.972 0.957 0.934 0.899 0.848 0.779 0.690 0.584 0.470 0.359 0.261 0.182 0.123 0.081 0.053 0.034 0.022 0.014 0.009 0.006 0.004 0.002 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
alpha 5 H5 B
alpha 6 H6 B
Vol
pH
0.000 2.157 4.096 5.754 7.077 8.061 8.749 9.210 9.508 9.697 9.817 9.894 9.944 9.982 10.014 10.050 10.098 10.170 10.282 10.457 10.730 11.144 11.748 12.577 13.626 14.824 16.044 17.146 18.041 18.706 19.169 19.478 19.677 19.804 19.886 19.941 19.982 20.018 20.059 20.115 20.200
1.806 2.020 2.235 2.449 2.664 2.878 3.093 3.307 3.522 3.736 3.951 4.165 4.380 4.594 4.809 5.023 5.238 5.452 5.667 5.881 6.096 6.310 6.525 6.739 6.954 7.168 7.383 7.598 7.812 8.027 8.241 8.456 8.670 8.885 9.099 9.314 9.528 9.743 9.957 10.172 10.386
0.909 0.941 0.962 0.975 0.984 0.989 0.993 0.994 0.995 0.994 0.992 0.988 0.982 0.972 0.957 0.934 0.899 0.849 0.780 0.691 0.585 0.471 0.360 0.262 0.183 0.124 0.082 0.053 0.034 0.022
0.091 0.059 0.038 0.024 0.016 0.010 0.006 0.004 0.002 0.002 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
20.333 20.548 20.896 21.459 22.365 23.818 26.155 29.983 36.644 50.000
10.601 10.815 11.030 11.244 11.459 11.673 11.888 12.102 12.317 12.531
ptions of the A8 slider
mulated titration curve
ration curve under Evaluation
ration curve under Regression titration curve
olar fraction of each species during titration
h 2.687 2.573 2.450 2.333 2.234 2.157 2.102 2.065 2.040 2.025 2.015 2.009 2.004 2.001 1.998 1.995 1.990 1.983 1.972 1.954 1.927 1.886 1.825 1.742 1.637 1.518 1.396 1.285 1.196 1.129 1.083 1.052 1.032 1.020 1.012 1.007 1.003 1.000 0.998 0.994 0.990
alpha 0
alpha 1
B
HB 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.001 0.002 0.004 0.007 0.011
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.002 0.004 0.007 0.011 0.018 0.029 0.046 0.073 0.114 0.175 0.258 0.363 0.482 0.604 0.715 0.804 0.870 0.917 0.947 0.967 0.979 0.987 0.991 0.994 0.995 0.994 0.992 0.989
alpha 2 H2B 0.313 0.427 0.550 0.667 0.766 0.843 0.898 0.935 0.959 0.975 0.984 0.990 0.993 0.994 0.994 0.992 0.988 0.982 0.971 0.954 0.927 0.885 0.825 0.742 0.637 0.518 0.396 0.285 0.196 0.129 0.083 0.052 0.033 0.020 0.012 0.008 0.005 0.003 0.002 0.001 0.001
alpha 3 alpha 4 H3B H4B 0.687 0.573 0.450 0.333 0.234 0.157 0.102 0.065 0.041 0.025 0.015 0.010 0.006 0.004 0.002 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
alpha 5 H5 B
alpha 6 H6B
0.983 0.972 0.955 0.927 0.886 0.826 0.744 0.639 0.519 0.397
0.017 0.028 0.046 0.073 0.114 0.174 0.256 0.361 0.481 0.603
0.982 0.971 0.954 0.927 0.886 0.826 0.744 0.639 0.519 0.397
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
logarithm of molar fraction of each species as a funciton of pH scaling
scaling
pH/14
n*pH/14
0.129 0.144 0.160 0.175 0.190 0.206 0.221 0.236 0.252 0.267 0.282 0.298 0.313 0.328 0.343 0.359 0.374 0.389 0.405 0.420 0.435 0.451 0.466 0.481 0.497 0.512 0.527 0.543 0.558 0.573 0.589 0.604 0.619 0.635 0.650 0.665 0.681 0.696 0.711 0.727 0.742
0.387 0.433 0.479 0.525 0.571 0.617 0.663 0.709 0.755 0.801 0.847 0.893 0.939 0.985 1.030 1.076 1.122 1.168 1.214 1.260 1.306 1.352 1.398 1.444 1.490 1.536 1.582 1.628 1.674 1.720 1.766 1.812 1.858 1.904 1.950 1.996 2.042 2.088 2.134 2.180 2.226
log alpha 0
[H] 0.000 0.200 0.400 0.600 0.800 1.000 1.200 1.400 1.600 1.800 2.000 2.200 2.400 2.600 2.800 3.000 3.200 3.400 3.600 3.800 4.000 4.200 4.400 4.600 4.800 5.000 5.200 5.400 5.600 5.800 6.000 6.200 6.400 6.600 6.800 7.000 7.200 7.400 7.600 7.800 8.000
[OH] 14.000 13.800 13.600 13.400 13.200 13.000 12.800 12.600 12.400 12.200 12.000 11.800 11.600 11.400 11.200 11.000 10.800 10.600 10.400 10.200 10.000 9.800 9.600 9.400 9.200 9.000 8.800 8.600 8.400 8.200 8.000 7.800 7.600 7.400 7.200 7.000 6.800 6.600 6.400 6.200 6.000
log alpha 1 log alpha 2 log alpha 3 B HB H2B H3B -21.700 -9.350 -2.151 -0.003 -21.102 -8.952 -1.953 -0.005 -20.505 -8.555 -1.756 -0.008 -19.909 -8.159 -1.560 -0.012 -19.316 -7.766 -1.367 -0.019 -18.727 -7.377 -1.178 -0.030 -18.143 -6.993 -0.994 -0.046 -17.568 -6.618 -0.819 -0.071 -17.005 -6.255 -0.656 -0.108 -16.458 -5.908 -0.509 -0.161 -15.930 -5.580 -0.381 -0.233 -15.425 -5.275 -0.276 -0.328 -14.942 -4.992 -0.193 -0.445 -14.480 -4.730 -0.131 -0.583 -14.036 -4.486 -0.087 -0.739 -13.606 -4.256 -0.057 -0.909 -13.186 -4.036 -0.037 -1.089 -12.773 -3.823 -0.024 -1.276 -12.364 -3.614 -0.015 -1.467 -11.959 -3.409 -0.010 -1.662 -11.555 -3.205 -0.006 -1.858 -11.153 -3.003 -0.004 -2.056 -10.752 -2.802 -0.003 -2.255 -10.352 -2.602 -0.003 -2.455 -9.952 -2.402 -0.003 -2.655 -9.552 -2.202 -0.003 -2.855 -9.154 -2.004 -0.005 -3.057 -8.756 -1.806 -0.007 -3.259 -8.360 -1.610 -0.011 -3.463 -7.966 -1.416 -0.017 -3.669 -7.576 -1.226 -0.027 -3.879 -7.190 -1.041 -0.042 -4.093 -6.813 -0.863 -0.064 -4.316 -6.446 -0.697 -0.098 -4.550 -6.095 -0.545 -0.146 -4.798 -5.762 -0.412 -0.213 -5.065 -5.450 -0.301 -0.302 -5.353 -5.162 -0.212 -0.413 -5.665 -4.895 -0.145 -0.546 -5.998 -4.647 -0.097 -0.698 -6.350 -4.414 -0.064 -0.865 -6.717
0.757 0.773 0.788 0.803 0.818 0.834 0.849 0.864 0.880 0.895
2.272 2.318 2.363 2.409 2.455 2.501 2.547 2.593 2.639 2.685
8.200 8.400 8.600 8.800 9.000 9.200 9.400 9.600 9.800 10.000 10.200 10.400 10.600 10.800 11.000 11.200 11.400 11.600 11.800 12.000 12.200 12.400 12.600 12.800 13.000 13.200 13.400 13.600 13.800 14.000
5.800 5.600 5.400 5.200 5.000 4.800 4.600 4.400 4.200 4.000 3.800 3.600 3.400 3.200 3.000 2.800 2.600 2.400 2.200 2.000 1.800 1.600 1.400 1.200 1.000 0.800 0.600 0.400 0.200 0.000
-4.191 -3.977 -3.767 -3.561 -3.357 -3.155 -2.953 -2.752 -2.552 -2.353 -2.153 -1.955 -1.758 -1.562 -1.369 -1.180 -0.996 -0.821 -0.658 -0.510 -0.382 -0.277 -0.194 -0.132 -0.088 -0.057 -0.037 -0.024 -0.015 -0.010
-0.041 -0.027 -0.017 -0.011 -0.007 -0.005 -0.003 -0.002 -0.002 -0.003 -0.003 -0.005 -0.008 -0.012 -0.019 -0.030 -0.046 -0.071 -0.108 -0.160 -0.232 -0.327 -0.444 -0.582 -0.738 -0.907 -1.087 -1.274 -1.465 -1.660
-1.042 -1.228 -1.418 -1.612 -1.808 -2.006 -2.204 -2.403 -2.603 -2.804 -3.004 -3.206 -3.409 -3.613 -3.820 -4.031 -4.247 -4.472 -4.709 -4.961 -5.233 -5.528 -5.845 -6.183 -6.539 -6.908 -7.288 -7.675 -8.066 -8.461
-7.094 -7.480 -7.870 -8.264 -8.660 -9.058 -9.456 -9.855 -10.255 -10.656 -11.056 -11.458 -11.861 -12.265 -12.672 -13.083 -13.499 -13.924 -14.361 -14.813 -15.285 -15.780 -16.297 -16.835 -17.391 -17.960 -18.540 -19.127 -19.718 -20.312
on of pH
logarithm of molar fraction of each species during titration log alpha 4log alpha 5log alpha 6 H4 B H5B H6B
same
Vol
same
pH
log alpha 0
log alpha 1 log alpha 2 B HB H2 B -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 -1.969 -0.005 -3.192
-1.757 -1.548 -1.341 -1.139 -0.944 -0.760 -0.591 -0.442 -0.318 -0.220
-0.008 -0.013 -0.020 -0.033 -0.052 -0.083 -0.129 -0.195 -0.285 -0.401
-3.409 -3.629 -3.851 -4.078 -4.312 -4.557 -4.817 -5.098 -5.402 -5.733
ach species during titration log alpha 3 log alpha 4log alpha 5log alpha 6 H3B H4B H5B H6 B -0.163 -0.242 -0.347 -0.477 -0.632 -0.805 -0.992 -1.189 -1.392 -1.600 -1.810 -2.022 -2.235 -2.449 -2.664 -2.879 -3.095 -3.312 -3.532 -3.754 -3.981 -4.215 -4.460 -4.721 -5.002 -5.307 -5.638 -5.994 -6.372 -6.766 -7.173 -7.587 -8.008 -8.431 -8.857 -9.284 -9.712 -10.140 -10.570 -10.999 -11.430
scaling
pH (-8 a 0) -6.968 -6.845 -6.723 -6.600 -6.478 -6.355 -6.233 -6.110 -5.987 -5.865 -5.742 -5.620 -5.497 -5.375 -5.252 -5.129 -5.007 -4.884 -4.762 -4.639 -4.517 -4.394 -4.271 -4.149 -4.026 -3.904 -3.781 -3.659 -3.536 -3.413 -3.291 -3.168 -3.046 -2.923 -2.801 -2.678 -2.555 -2.433 -2.310 -2.188 -2.065
-11.862 -12.296 -12.732 -13.174 -13.622 -14.082 -14.557 -15.052 -15.571 -16.116
-1.943 -1.820 -1.697 -1.575 -1.452 -1.330 -1.207 -1.085 -0.962 -0.839
Evaluation of Real and Simulated Titration Data by Derivatives w Interpolation and smoothing by cubic splines
Degree of smoothing
90
(0 to 100%)
0.000 2.499 4.618 6.278 7.499 8.355 8.934 9.318 9.569 9.734 9.844 9.922 9.984 10.042 10.108 10.198 10.328 10.525 10.825 11.278 11.953 12.926 14.267 16.007 18.090 20.362 22.596 24.584 26.199 27.418 28.288 28.885 29.284 29.547 29.720 29.836 29.918 29.983 30.045 30.116 30.212 30.354 30.570 30.905 31.427 32.239
pH 2.265 2.386 2.664 2.784 3.059 3.302 3.437 3.552 3.823 3.891 4.301 4.118 4.422 4.841 5.186 5.192 5.380 5.567 5.768 6.083 6.222 6.444 6.617 6.828 6.995 7.224 7.537 7.631 7.783 7.983 8.285 8.406 8.629 8.798 9.096 9.085 9.400 9.451 9.812 10.285 10.295 10.522 10.628 10.915 11.085 11.226
Interp. Vol. Fitted pH 0.0000 0.5051 1.0101 1.5152 2.0202 2.5253 3.0303 3.5354 4.0404 4.5455 5.0505 5.5556 6.0606 6.5657 7.0707 7.5758 8.0808 8.5859 9.0909 9.5960 10.1010 10.6061 11.1111 11.6162 12.1212 12.6263 13.1313 13.6364 14.1414 14.6465 15.1515 15.6566 16.1616 16.6667 17.1717 17.6768 18.1818 18.6869 19.1919 19.6970 20.2020 20.7071 21.2121 21.7172 22.2222 22.7273
2.2628 2.2781 2.2963 2.3202 2.3529 2.3973 2.4542 2.5182 2.5824 2.6399 2.6858 2.7280 2.7792 2.8514 2.9426 3.0391 3.1369 3.2590 3.4881 3.9810 4.8038 5.5487 5.9890 6.2152 6.3331 6.4154 6.4827 6.5453 6.6063 6.6678 6.7287 6.7864 6.8383 6.8835 6.9244 6.9636 7.0038 7.0472 7.0952 7.1489 7.2097 7.2784 7.3516 7.4231 7.4869 7.5369
dpH/dV
d2pH/dV2
0.0293 0.0321 0.0408 0.0552 0.0753 0.1011 0.1220 0.1292 0.1227 0.1026 0.0830 0.0883 0.1188 0.1660 0.1904 0.1879 0.2075 0.3024 0.6572 1.3338 1.7494 1.1537 0.6246 0.3059 0.1884 0.1428 0.1273 0.1216 0.1208 0.1221 0.1183 0.1093 0.0955 0.0844 0.0785 0.0778 0.0822 0.0900 0.1003 0.1130 0.1282 0.1424 0.1452 0.1360 0.1146 0.0821
0.0000 0.0057 0.0114 0.0171 0.0228 0.0275 0.0139 0.0004 -0.0132 -0.0268 -0.0073 0.0177 0.0427 0.0379 0.0104 -0.0054 0.0441 0.2027 0.5194 0.7416 -0.3086 -0.6306 -0.4195 -0.2111 -0.0611 -0.0291 -0.0082 -0.0032 0.0017 -0.0010 -0.0063 -0.0115 -0.0136 -0.0084 -0.0033 0.0019 0.0065 0.0090 0.0114 0.0138 0.0162 0.0088 -0.0032 -0.0151 -0.0271 -0.0324
12.500 12.000 11.500 11.000 10.500 10.000 9.500 9.000 8.500 8.000 7.500 7.000 6.500 6.000 5.500 5.000 4.500 4.000 3.500 3.000 2.500 2.000 0.000
100
5.000
10.000
15.000
1.80 1.60 1.40 1.20 1.00 0.80
dpH/dV
Volume
pH
Interpolated points
0.60 0.40 0.20 0.00 -0.20 -0.40 -0.60 -0.80 0.0000
5.0000
10.0000
15.0000
20
Assisted calculation of conce Vol. of titrand (sample) Sample Water
33.495 35.422 38.365 42.878 50.000
11.385 11.677 11.805 12.007 12.224
23.2323 23.7374 24.2424 24.7475 25.2525 25.7576 26.2626 26.7677 27.2727 27.7778 28.2828 28.7879 29.2929 29.7980 30.3030 30.8081 31.3131 31.8182 32.3232 32.8283 33.3333 33.8384 34.3434 34.8485 35.3535 35.8586 36.3636 36.8687 37.3737 37.8788 38.3838 38.8889 39.3939 39.8990 40.4040 40.9091 41.4141 41.9192 42.4242 42.9293 43.4343 43.9394 44.4444 44.9495 45.4545 45.9596 46.4646 46.9697 47.4747 47.9798 48.4848 48.9899 49.4949 50.0000
7.5713 7.5963 7.6191 7.6466 7.6838 7.7317 7.7911 7.8629 7.9482 8.0485 8.1704 8.3443 8.6892 9.3414 10.2021 10.8020 11.1038 11.2345 11.2920 11.3363 11.3843 11.4454 11.5175 11.5913 11.6575 11.7080 11.7434 11.7675 11.7841 11.7969 11.8096 11.8252 11.8438 11.8648 11.8877 11.9118 11.9365 11.9614 11.9858 12.0091 12.0309 12.0513 12.0704 12.0882 12.1049 12.1206 12.1355 12.1495 12.1629 12.1757 12.1881 12.2001 12.2119 12.2236
0.0564 0.0449 0.0475 0.0635 0.0839 0.1060 0.1296 0.1552 0.1829 0.2170 0.2689 0.4662 0.9508 1.6279 1.5367 0.8563 0.3852 0.1605 0.0909 0.0880 0.1056 0.1349 0.1475 0.1416 0.1172 0.0838 0.0577 0.0390 0.0278 0.0240 0.0276 0.0341 0.0394 0.0436 0.0466 0.0485 0.0493 0.0489 0.0474 0.0448 0.0418 0.0390 0.0365 0.0342 0.0321 0.0302 0.0285 0.0271 0.0259 0.0249 0.0241 0.0236 0.0232 0.0231
-0.0184 -0.0044 0.0095 0.0195 0.0210 0.0226 0.0242 0.0264 0.0285 0.0422 0.0606 0.3326 0.6294 0.5750 -0.6649 -0.5952 -0.3252 -0.1431 -0.0132 0.0073 0.0277 0.0217 0.0034 -0.0150 -0.0334 -0.0295 -0.0222 -0.0148 -0.0075 -0.0001 0.0070 0.0058 0.0047 0.0036 0.0024 0.0013 0.0002 -0.0009 -0.0021 -0.0031 -0.0028 -0.0026 -0.0024 -0.0022 -0.0020 -0.0017 -0.0015 -0.0013 -0.0011 -0.0009 -0.0007 -0.0004 -0.0002 0.0000
20
0 Vol. Inflection 1ª 10.02 2ª 30.02 3ª 4ª 5ª 6ª 7ª 8ª 9ª 10ª
Results of the Example: 0,0501 mol/L H3PO4 and Remember: half of the dete
Data by Derivatives with Interpolation Fitting range (zoom) Initial volume
Color coding
Inflection auto-finder
Volume
dpH/dV
Maximum
10.02
1.78
0.000
Final volume 50.000
Minimum
D o
n o t
c h a n g e
Change criteriously Fill out, change or leave blank
Column B Column D
Titration with 0.100 mol/L NaOH of 20 mL of sample containing 0.05 mol/L H3PO4 and 0.05 mol/L NaH2PO4 with simulated dispersion (sVol=0.05 mL and spH=0.05) 5.000
5.0000
10.000
15.000
20.000
25.000
30.000
35.000
40.000
45.000
50.000
Volume (mL)
Column E Column F
10.0000
15.0000
20.0000
25.0000
30.0000
35.0000
40.0000
45.0000
50.0000
Volume (mL)
ssisted calculation of concentrations (optional) of titrand (sample) Concentration of Total titrant (mol/L)
How to change the axis of a curve How to copy/paste a curve Data ID on curves
20 n (mols) 0 0
0.1 delta n 0 0
[species] 0.05 0.1
Results of the Example: 0,0501 mol/L H3PO4 and 0,0499 mol/L NaH2PO4 Remember: half of the determined H2PO4- comes from the H3PO4
t
c h a n g e criteriously
nge or leave blank
Titration Data Analysis - Multiple Regression
Fitted total concentrations of all forms of each base (in blue) and equilibrium conc. at the initial pH (in m Titrand Species
Citric acid
Phosphoric acid
Ascorbic acid
Acetic acid
Ammonia
[H5B] [H6B]
0 0 0 0.03 0 0 0
0 0 0 0 0 0 0
0 0 0.03 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
Σ[HiB]
0.04
0
0.03
0
0
Σ[H] bound max. free H
0.11 0
0 0
0.06 0
0 0
0 0
Titrant
Strong ACID
Strong BASE
Carbonic ac.
[B] [HB] [H2B] [H3B] [H4B]
0.1
[B] [HB]
Vol. Tittrand (mL) Sample
Water
20
0
ΣΣ
[H2B] Σ[ΗιΒ]
0
0.1
0
0.1
Σ[H]
0
0
0
0
ΣΣ[ΗιΒ] ΣΣ [H]
Titration with 0.100 mol/L NaOH of 20.0 mL of a mixture of 0.040 mol/L citric acid + 0.030 mol/L ascorbic acid (sVol=0.02; spH=0.02) 13.00 12.00 11.00 10.00
pH
9.00 8.00 7.00 6.00 5.00 4.00 3.00 2.00 0.0
2.5
5.0
7.5
10.0 12.5 15.0 17.5 20.0 22.5 25.0 27.5 30.0 32.5 35.0 37.5 40.0 4 Titrant volume (mL)
4.00 3.00 2.00 0.0
2.5
5.0
7.5
10.0 12.5 15.0 17.5 20.0 22.5 25.0 27.5 30.0 32.5 35.0 37.5 40.0 4 Titrant volume (mL)
Vad (mL) 0.000 0.897 1.864 2.961 4.198 5.548 6.970 8.440 9.958 11.528 13.142 14.769 16.357 17.845 19.182 20.352 21.384 22.343 23.297 24.292 25.326 26.348 27.280 28.063 28.670 29.112 29.419 29.625 29.761 29.849 29.906 29.944 29.969 29.988 30.004 30.021 30.043 30.073 30.120 30.192 30.304 30.479 30.749 31.161 31.777 32.681 33.983 35.846 38.567
simul. "pH" or measured pH
"pH" fitted
[H] mol/L
delta^2
|CHRNL-Chcalc|
2.2808 2.4714 2.6625 2.8606 3.0950 3.2735 3.4831 3.6744 3.8778 4.0878 4.2595 4.4838 4.6824 4.8894 5.0960 5.2953 5.5012 5.6876 5.8781 6.0934 6.3069 6.4902 6.6985 6.8921 7.0866 7.3027 7.5183 7.7039 7.9083 8.1150 8.2506 8.5723 8.6735 8.9492 9.1846 9.2019 9.5546 9.7397 9.9213 10.1181 10.3403 10.5265 10.7167 10.9218 11.1236 11.3351 11.5157 11.7421 11.9191
2.2699 2.4715 2.6733 2.8750 3.0766 3.2779 3.4790 3.6798 3.8803 4.0807 4.2811 4.4816 4.6823 4.8829 5.0835 5.2841 5.4851 5.6867 5.8889 6.0913 6.2936 6.4957 6.6975 6.8993 7.1010 7.3027 7.5045 7.7066 7.9090 8.1121 8.3161 8.5212 8.7271 8.9322 9.1337 9.3312 9.5273 9.7241 9.9221 10.1213 10.3212 10.5216 10.7223 10.9232 11.1243 11.3254 11.5268 11.7283 11.9302
5.24E-03 3.38E-03 2.18E-03 1.38E-03 8.04E-04 5.33E-04 3.29E-04 2.12E-04 1.32E-04 8.17E-05 5.50E-05 3.28E-05 2.08E-05 1.29E-05 8.02E-06 5.07E-06 3.15E-06 2.05E-06 1.32E-06 8.06E-07 4.93E-07 3.23E-07 2.00E-07 1.28E-07 8.19E-08 4.98E-08 3.03E-08 1.98E-08 1.24E-08 7.67E-09 5.62E-09 2.68E-09 2.12E-09 1.12E-09 6.54E-10 6.28E-10 2.79E-10 1.82E-10 1.20E-10 7.62E-11 4.57E-11 2.97E-11 1.92E-11 1.20E-11 7.52E-12 4.62E-12 3.05E-12 1.81E-12 1.20E-12
6.440E-08 8.885E-12 6.589E-08 1.352E-07 2.472E-07 1.431E-08 1.222E-08 1.968E-08 3.935E-09 3.272E-08 2.799E-07 2.585E-09 1.102E-11 1.456E-08 3.942E-08 2.260E-08 3.569E-08 9.438E-11 1.420E-08 5.686E-10 2.263E-08 3.408E-09 7.277E-11 2.662E-09 5.963E-09 5.642E-15 1.175E-09 2.058E-11 6.090E-13 3.970E-12 9.866E-10 2.069E-10 1.335E-10 7.869E-12 6.829E-11 5.219E-10 5.161E-11 3.582E-11 2.200E-13 7.931E-12 7.237E-10 1.117E-10 3.220E-10 4.864E-11 1.929E-11 9.528E-09 2.291E-08 6.786E-08 7.917E-08
2.538E-04 2.981E-06 2.567E-04 3.677E-04 4.972E-04 1.196E-04 1.105E-04 1.403E-04 6.273E-05 1.809E-04 5.291E-04 5.084E-05 3.319E-06 1.207E-04 1.985E-04 1.503E-04 1.889E-04 9.715E-06 1.191E-04 2.385E-05 1.504E-04 5.838E-05 8.530E-06 5.160E-05 7.722E-05 7.511E-08 3.428E-05 4.537E-06 7.804E-07 1.992E-06 3.141E-05 1.438E-05 1.155E-05 2.805E-06 8.263E-06 2.285E-05 7.184E-06 5.985E-06 4.691E-07 2.816E-06 2.690E-05 1.057E-05 1.794E-05 6.975E-06 4.392E-06 9.761E-05 1.514E-04 2.605E-04 2.814E-04
42.781 50.000
12.1346 12.3300
12.1324 12.3347
7.34E-13 4.68E-13 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00
6.367E-09 6.234E-08
7.979E-05 2.497E-04
pKas of the acids and bases in the sol
read important remarks and instructions
onc. at the initial pH (in mol/L)
Citric acid 62
HCl
Carbonic acid
Acid / Base
Citric acid
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0
Charge of B pKa1 pKa2 pKa3 pKa4 pKa5 pKa6
-3 3.128 4.761 6.396
0 0 0
Tittrand (mL) Total 20.00
Phosphoric acid
ΣΣ 7.033E-02 1.750E-01 5.442E-03
ΣΣ[bases] ΣΣ[Η] bound ΣΣ[H] max.free H+ (negative results are possible)
5.027E-05
"Extra" H+ from non-fitted HiB (e.g., a strong acid), if any.
[H]=10^-p[H] [OH]=Kw/[H]
5.238E-03 1.922E-12
2.281
initial "pH" initial "pOH"
initial CHcalc
1.803E-01
CHRNL
1.805E-01
<---Fit with Solver: CHRNL + concentrations (line 11, in blue)
Σ(CHRNL-CHcalc)2
1.293E-06
<--- Minimize with Solver
Σ|CHRNL-CHcalc|
5.069E-03
11.716
Alternatively, minimize with Solver (instead of I19)
Residues (CH,RNL - CH,calc)
mL
CHRNL-CHcalc
5.0E-04 2.5E-04 0.0E+00 -2.5E-04 -5.0E-04 -7.5E-04 0.0
5.0
10.0
15.0
20.0
25.0
30.0
35.0
40.0
4
Titrant volume (mL) Residues (pH - pHRNL) To update click Overlay curve (B20)
pHRNL-pH
5.0E-02
32.5 35.0 37.5 40.0 42.5 45.0 47.5 50.0
-3.5E-17 -5.0E-02 -1.0E-01 -1.5E-01 0.0
5.0
10.0
15.0
20.0
25.0
30.0
Titrant volume (mL)
35.0
40.0
4
pH
-5.0E-02
32.5 35.0 37.5 40.0 42.5 45.0 47.5 50.0
-1.0E-01 -1.5E-01 0.0
5.0
10.0
15.0
20.0
25.0
30.0
35.0
40.0
4
Titrant volume (mL)
Ready for 100 real or simulated data points; to expand range to 160, copy all columns from line 141 dow CHRNL-CHcalc mol/L
CHRNL mol/l
CHcalc mol/L
Dill. Titrant
Dil Titrand
2.538E-04 -2.981E-06 -2.567E-04 -3.677E-04 4.972E-04 -1.196E-04 1.105E-04 -1.403E-04 -6.273E-05 1.809E-04 -5.291E-04 5.084E-05 3.319E-06 1.207E-04 1.985E-04 1.503E-04 1.889E-04 9.715E-06 -1.191E-04 2.385E-05 1.504E-04 -5.838E-05 8.530E-06 -5.160E-05 -7.722E-05 7.511E-08 3.428E-05 -4.537E-06 -7.804E-07 1.992E-06 -3.141E-05 1.438E-05 -1.155E-05 2.805E-06 8.263E-06 -2.285E-05 7.184E-06 5.985E-06 -4.691E-07 -2.816E-06 2.690E-05 1.057E-05 -1.794E-05 -6.975E-06 -4.392E-06 9.761E-05 -1.514E-04 2.605E-04 -2.814E-04
1.81E-01 1.73E-01 1.65E-01 1.57E-01 1.49E-01 1.41E-01 1.34E-01 1.27E-01 1.21E-01 1.15E-01 1.09E-01 1.04E-01 9.93E-02 9.54E-02 9.21E-02 8.95E-02 8.72E-02 8.53E-02 8.34E-02 8.15E-02 7.97E-02 7.79E-02 7.64E-02 7.51E-02 7.42E-02 7.35E-02 7.31E-02 7.28E-02 7.26E-02 7.24E-02 7.23E-02 7.23E-02 7.23E-02 7.22E-02 7.22E-02 7.22E-02 7.21E-02 7.21E-02 7.20E-02 7.19E-02 7.18E-02 7.15E-02 7.11E-02 7.06E-02 6.97E-02 6.85E-02 6.69E-02 6.46E-02 6.16E-02
1.80E-01 1.73E-01 1.65E-01 1.58E-01 1.49E-01 1.41E-01 1.34E-01 1.27E-01 1.21E-01 1.14E-01 1.09E-01 1.04E-01 9.93E-02 9.53E-02 9.19E-02 8.93E-02 8.71E-02 8.53E-02 8.35E-02 8.15E-02 7.95E-02 7.80E-02 7.64E-02 7.52E-02 7.43E-02 7.35E-02 7.30E-02 7.28E-02 7.26E-02 7.24E-02 7.24E-02 7.23E-02 7.23E-02 7.22E-02 7.22E-02 7.22E-02 7.21E-02 7.21E-02 7.20E-02 7.19E-02 7.17E-02 7.15E-02 7.12E-02 7.06E-02 6.97E-02 6.84E-02 6.70E-02 6.44E-02 6.19E-02
0.0000 0.0429 0.0853 0.1289 0.1735 0.2172 0.2584 0.2968 0.3324 0.3656 0.3965 0.4248 0.4499 0.4715 0.4896 0.5044 0.5167 0.5277 0.5381 0.5485 0.5588 0.5685 0.5770 0.5839 0.5891 0.5928 0.5953 0.5970 0.5981 0.5988 0.5992 0.5995 0.5998 0.5999 0.6000 0.6002 0.6003 0.6006 0.6010 0.6015 0.6024 0.6038 0.6059 0.6091 0.6137 0.6204 0.6295 0.6419 0.6585
1.0000 0.9571 0.9147 0.8711 0.8265 0.7828 0.7416 0.7032 0.6676 0.6344 0.6035 0.5752 0.5501 0.5285 0.5104 0.4956 0.4833 0.4723 0.4619 0.4515 0.4412 0.4315 0.4230 0.4161 0.4109 0.4072 0.4047 0.4030 0.4019 0.4012 0.4008 0.4005 0.4002 0.4001 0.4000 0.3998 0.3997 0.3994 0.3990 0.3985 0.3976 0.3962 0.3941 0.3909 0.3863 0.3796 0.3705 0.3581 0.3415
7.979E-05 -2.497E-04
5.75E-02 5.16E-02 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01
5.74E-02 5.18E-02 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00
0.6814 0.7143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.3186 0.2857 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
of the acids and bases in the solution Phosphoric 8 acid
cid
Click on K2 to Q2; select acids/bases; click on J2; other options, read M1
Ascorbic31 acid
Acetic acid 1
Acetic acid
Ammonia
HCl
-3 2.148 7.199 12.350
-2 4.100 11.790
-1 4.757
0 9.244
-1 -7.000
Correction of the pH sensor calibration 7.0000 intersection (may be fitted) 1.0000 slope (fittable, read comment)
+ concentrations (line 11, in blue) + optionally, pKas
ith Solver (instead of I19)
CH,RNL - CH,calc)
25.0
30.0
35.0
40.0
45.0
50.0
45.0
50.0
Titrant volume (mL)
o update click Overlay curve (B20)
20.0
25.0
6
Ascorbic acid
HiB (e.g., a strong acid), if any.
20.0
HCl
Phosphoric acid
ve results are possible)
L
Ammonia2
30.0
Titrant volume (mL)
35.0
40.0
Carbonic acid
20.0
25.0
30.0
35.0
40.0
45.0
50.0
Titrant volume (mL)
60, 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 2.8176 2.7414 2.6420 2.5034 2.3906 2.2600 2.1478 2.0353 1.9209 1.8233 1.6851 1.5535 1.4131 1.2782 1.1579 1.0428 0.9417 0.8356 0.7077 0.5735 0.4588 0.3390 0.2450 0.1708 0.1109 0.0704 0.0470 0.0299 0.0188 0.0138 0.0066 0.0053 0.0028 0.0016 0.0016 0.0007 0.0005 0.0003 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.4241 2.3220 2.2342 2.1623 2.1014 2.0696 2.0440 2.0286 2.0178 2.0106 2.0065 2.0027 1.9999 1.9969 1.9933 1.9884 1.9808 1.9704 1.9546 1.9274 1.8864 1.8365 1.7600 1.6697 1.5644 1.4406 1.3240 1.2382 1.1633 1.1082 1.0815 1.0404 1.0322 1.0171 1.0095 1.0091 1.0028 1.0004 0.9982 0.9954 0.9910 0.9857 0.9776 0.9642 0.9441 0.9120 0.8723 0.8022 0.7295
1.9851 1.9770 1.9648 1.9455 1.9100 1.8702 1.8054 1.7271 1.6252 1.5070 1.4092 1.2924 1.2073 1.1397 1.0917 1.0600 1.0382 1.0252 1.0164 1.0100 1.0062 1.0041 1.0025 1.0016 1.0010 1.0006 1.0003 1.0002 1.0000 0.9999 0.9998 0.9994 0.9993 0.9986 0.9975 0.9974 0.9942 0.9912 0.9867 0.9792 0.9657 0.9483 0.9221 0.8807 0.8226 0.7403 0.6529 0.5275 0.4262
0.9967 0.9948 0.9920 0.9875 0.9787 0.9682 0.9495 0.9236 0.8833 0.8236 0.7587 0.6523 0.5428 0.4244 0.3142 0.2245 0.1527 0.1050 0.0703 0.0441 0.0274 0.0182 0.0113 0.0073 0.0047 0.0028 0.0017 0.0011 0.0007 0.0004 0.0003 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9997 0.9996 0.9993 0.9988 0.9982 0.9972 0.9956 0.9931 0.9887 0.9815 0.9720 0.9559 0.9308 0.9078 0.8244 0.7881 0.6635 0.5341 0.5242 0.3285 0.2421 0.1737 0.1179 0.0742 0.0496 0.0326 0.0206 0.0130 0.0080 0.0053 0.0032 0.0021
0.0000 0.0000 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993
0.6215 0.5115 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929
0.3114 0.2239 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999
0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0013 0.0008 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Overall protonation constants = βp = ΠKp
k on J2; other options, read M1 Titrant
Carbonic3acid
Titrand
Carbonic acid
Strong ACID
Strong BASE
Carbonic ac.
Acid / Base
Citric acid
-2 6.352 10.329
-1 -6
-1 15.745
-2 6.35 10.33
Charge of B
-3 2.489E+06 1.435E+11 1.928E+14 10E-10 10E-10 10E-10
pKw 13.9970
Color coding D o n o t c h a n g e Change criteriously Fill out, change or leave blank
βp1 βp2 βp3 βp4 βp5 βp6
h6
h7
h1 titrant
h2 titrant
h3 titrant
pH - pHRNL
HCl
Carbonic acid
Strong ACID
Strong BASE
Carbonic ac.
-5.26E-02
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.9999 1.9999 1.9998 1.9997 1.9994 1.9992 1.9986 1.9979 1.9967 1.9946 1.9920 1.9866 1.9790 1.9667 1.9475 1.9193 1.8764 1.8220 1.7486 1.6446 1.5259 1.4210 1.3103 1.2234 1.1550 1.0998 1.0623 1.0402 1.0232 1.0109 1.0042 0.9888 0.9831 0.9625 0.9345 0.9320 0.8567 0.7956 0.7191 0.6192 0.4936 0.3883 0.2906 0.2035 0.1383 0.0898 0.0611 0.0372 0.0251
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999
1.9999 1.9999 1.9998 1.9997 1.9994 1.9992 1.9986 1.9979 1.9967 1.9946 1.9920 1.9866 1.9790 1.9667 1.9475 1.9193 1.8764 1.8220 1.7486 1.6446 1.5259 1.4210 1.3103 1.2234 1.1550 1.0998 1.0623 1.0402 1.0232 1.0109 1.0042 0.9888 0.9831 0.9625 0.9345 0.9320 0.8567 0.7956 0.7191 0.6192 0.4936 0.3883 0.2906 0.2035 0.1383 0.0898 0.0611 0.0372 0.0251
0.0109 -0.0001 -0.0108 -0.0144 0.0184 -0.0044 0.0041 -0.0054 -0.0024 0.0072 -0.0216 0.0022 0.0002 0.0065 0.0125 0.0112 0.0160 0.0009 -0.0108 0.0021 0.0133 -0.0055 0.0009 -0.0072 -0.0144 0.0000 0.0138 -0.0027 -0.0007 0.0029 -0.0654 0.0511 -0.0536 0.0171 0.0509 -0.1293 0.0273 0.0156 -0.0008 -0.0032 0.0191 0.0049 -0.0056 -0.0014 -0.0006 0.0097 -0.0111 0.0138 -0.0111
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0154 0.0099 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.9998 0.9996 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0154 0.0099 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
0.0022 -0.0047
otonation constants = βp = ΠKp (calculated by the program) Phosphoric acid
Ascorbic acid
Acetic acid
Ammonia
HCl
Carbonic acid
-3 2.239E+12 3.540E+19 4.977E+21 10E-10 10E-10 10E-10
-2 6.166E+11 7.762E+15 10E-10 10E-10 10E-10 10E-10
-1 5.715E+04 10E-10 10E-10 10E-10 10E-10 10E-10
0 1.754E+09 10E-10 10E-10 10E-10 10E-10 10E-10
-1 1.000E-07 10E-10 10E-10 10E-10 10E-10 10E-10
-2 2.133E+10 4.797E+16 10E-10 10E-10 10E-10 10E-10
Σ
pKas loaded from the Database Titrant
Titrand
Click on J2 to use these pKas in the
Strong ACID
Strong BASE
Carbonic ac.
Acid / Base
Citric acid
Phosphoric acid
-1 1.000E-06 10E-10
-1 5.559E+15 10E-10
-2 2.133E+10 4.797E+16
Charge of B pKa1 = logKpn pKa2 = logKpn-1 pKa3 = logKpn-2 pKa4 = logKpn-3 pKa5 = logKpn-4 pKa6 = logKpn-5
-3 3.128 4.761 6.396
-3 2.148 7.199 12.350
Kw 1.01E-14
ck on J2 to use these pKas in the Regression Ascorbic acid
Acetic acid
Ammonia
HCl
Carbonic acid
-2 4.100 11.790
-1 4.757
0 9.244
-1 -7.000
-2 6.352 10.329
Titration curves and first derivatives overlay Source of data to plot/overlay ✘
Simulador TRUE
dpH/dV FALSE
Analise I FALSE
dpH/dV FALSE
Analise II TRUE
dpH/dV FALSE
✘
dpH/dV FALSE
Analise I c/alisamento TRUE
✘
dpH/dV TRUE
Analise II c/ajuste FALSE
✘
dpH/dV TRUE
Titration curve(s) and/or derivative(s)
pH
✘
Simulador FALSEc/ dispersão
13 12 11 10 9 8 7 6 5 4 3 2 1 0 0.0
5.0
10.0
15.0
20.0
25.0
30.0
Titrant Volume (mL)
Update curve(s) on any change in Simulation, Evaluation or Regression How to change the axis of a curve
Data ID on curves
How to copy/paste a curve
or derivative(s)
.0
30.0
ume (mL)
35.0
40.0
45.0
50.0
Simulation pH 0 1.81 2.16 2.02 4.1 2.23 5.75 2.45 7.08 2.66 8.06 2.88 8.75 3.09 9.21 3.31 9.51 3.52 9.7 3.74 9.82 3.95 9.89 4.17 9.94 4.38 9.98 4.59 10.01 4.81 10.05 5.02 10.1 5.24 10.17 5.45 10.28 5.67 10.46 5.88 10.73 6.1 11.14 6.31 11.75 6.52 12.58 6.74 13.63 6.95 14.82 7.17 16.04 7.38 17.15 7.6 18.04 7.81 18.71 8.03 19.17 8.24 19.48 8.46 19.68 8.67 19.8 8.88 19.89 9.1 19.94 9.31 19.98 9.53 20.02 9.74 20.06 9.96 20.12 10.17 20.2 10.39 20.33 10.6 20.55 10.82
Vol
Vol
dpH/dVol
Simulation with dispersion (random errors) Vol pH Vol dpH/dVol
Vol
20.9 21.46 22.36 23.82 26.15 29.98 36.64 50
11.03 11.24 11.46 11.67 11.89 12.1 12.32 12.53
Evaluation pH
Vol
dpH/dVol
Evaluation with smoothing/interpolation Vol pH Vol dpH/dVol 0 2.26 0.51 2.28 0.25 0.03 1.01 2.3 0.76 0.04 1.52 2.32 1.26 0.05 2.02 2.35 1.77 0.06 2.53 2.4 2.27 0.09 3.03 2.45 2.78 0.11 3.54 2.52 3.28 0.13 4.04 2.58 3.79 0.13 4.55 2.64 4.29 0.11 5.05 2.69 4.8 0.09 5.56 2.73 5.3 0.08 6.06 2.78 5.81 0.1 6.57 2.85 6.31 0.14 7.07 2.94 6.82 0.18 7.58 3.04 7.32 0.19 8.08 3.14 7.83 0.19 8.59 3.26 8.33 0.24 9.09 3.49 8.84 0.45 9.6 3.98 9.34 0.98 10.1 4.8 9.85 1.63 10.61 5.55 10.35 1.47 11.11 5.99 10.86 0.87 11.62 6.22 11.36 0.45 12.12 6.33 11.87 0.23 12.63 6.42 12.37 0.16 13.13 6.48 12.88 0.13 13.64 6.55 13.38 0.12 14.14 6.61 13.89 0.12 14.65 6.67 14.39 0.12 15.15 6.73 14.9 0.12 15.66 6.79 15.4 0.11 16.16 6.84 15.91 0.1 16.67 6.88 16.41 0.09 17.17 6.92 16.92 0.08 17.68 6.96 17.42 0.08 18.18 7 17.93 0.08 18.69 7.05 18.43 0.09 19.19 7.1 18.94 0.09 19.7 7.15 19.44 0.11 20.2 7.21 19.95 0.12 20.71 7.28 20.45 0.14 21.21 7.35 20.96 0.14
Regression raw data pH 0 2.28 0.9 2.47 1.86 2.66 2.96 2.86 4.2 3.09 5.55 3.27 6.97 3.48 8.44 3.67 9.96 3.88 11.53 4.09 13.14 4.26 14.77 4.48 16.36 4.68 17.84 4.89 19.18 5.1 20.35 5.3 21.38 5.5 22.34 5.69 23.3 5.88 24.29 6.09 25.33 6.31 26.35 6.49 27.28 6.7 28.06 6.89 28.67 7.09 29.11 7.3 29.42 7.52 29.63 7.7 29.76 7.91 29.85 8.11 29.91 8.25 29.94 8.57 29.97 8.67 29.99 8.95 30 9.18 30.02 9.2 30.04 9.55 30.07 9.74 30.12 9.92 30.19 10.12 30.3 10.34 30.48 10.53 30.75 10.72
Vol
21.72 22.22 22.73 23.23 23.74 24.24 24.75 25.25 25.76 26.26 26.77 27.27 27.78 28.28 28.79 29.29 29.8 30.3 30.81 31.31 31.82 32.32 32.83 33.33 33.84 34.34 34.85 35.35 35.86 36.36 36.87 37.37 37.88 38.38 38.89 39.39 39.9 40.4 40.91 41.41 41.92 42.42 42.93 43.43 43.94 44.44 44.95 45.45 45.96 46.46 46.97 47.47 47.98 48.48 48.99 49.49
7.42 7.49 7.54 7.57 7.6 7.62 7.65 7.68 7.73 7.79 7.86 7.95 8.05 8.17 8.34 8.69 9.34 10.2 10.8 11.1 11.23 11.29 11.34 11.38 11.45 11.52 11.59 11.66 11.71 11.74 11.77 11.78 11.8 11.81 11.83 11.84 11.86 11.89 11.91 11.94 11.96 11.99 12.01 12.03 12.05 12.07 12.09 12.1 12.12 12.14 12.15 12.16 12.18 12.19 12.2 12.21
21.46 21.97 22.47 22.98 23.48 23.99 24.49 25 25.51 26.01 26.52 27.02 27.53 28.03 28.54 29.04 29.55 30.05 30.56 31.06 31.57 32.07 32.58 33.08 33.59 34.09 34.6 35.1 35.61 36.11 36.62 37.12 37.63 38.13 38.64 39.14 39.65 40.15 40.66 41.16 41.67 42.17 42.68 43.18 43.69 44.19 44.7 45.2 45.71 46.21 46.72 47.22 47.73 48.23 48.74 49.24
0.14 0.13 0.1 0.07 0.05 0.05 0.05 0.07 0.09 0.12 0.14 0.17 0.2 0.24 0.34 0.68 1.29 1.7 1.19 0.6 0.26 0.11 0.09 0.1 0.12 0.14 0.15 0.13 0.1 0.07 0.05 0.03 0.03 0.03 0.03 0.04 0.04 0.05 0.05 0.05 0.05 0.05 0.05 0.04 0.04 0.04 0.04 0.03 0.03 0.03 0.03 0.03 0.03 0.02 0.02 0.02
31.16 31.78 32.68 33.98 35.85 38.57 42.78 50
10.92 11.12 11.34 11.52 11.74 11.92 12.13 12.33
50
12.22
49.75
0.02
Regression raw data Vol
dpH/dVol
Vol
Regression fitted curve pH Vol dpH/dVol 0.45 1.38 2.41 3.58 4.87 6.26 7.71 9.2 10.74 12.33 13.96 15.56 17.1 18.51 19.77 20.87 21.86 22.82 23.79 24.81 25.84 26.81 27.67 28.37 28.89 29.27 29.52 29.69 29.81 29.88 29.93 29.96 29.98 30 30.01 30.03 30.06 30.1 30.16 30.25 30.39 30.61
0.22 0.21 0.18 0.16 0.15 0.14 0.14 0.13 0.13 0.13 0.12 0.13 0.14 0.15 0.17 0.19 0.21 0.21 0.2 0.19 0.2 0.22 0.26 0.33 0.46 0.66 0.99 1.51 2.36 3.67 5.64 8.74 11.62 12.48 11.21 8.45 6.03 4.13 2.73 1.75 1.13 0.74
30.95 31.47 32.23 33.33 34.91 37.21 40.67 46.39
0.49 0.33 0.22 0.15 0.11 0.07 0.05 0.03
Database of dissociation constants of acids / protonation consta
Most constants given in this compilation of ~250 systems – but not all – were obtained at 25º C and
No guarantee is given that the compiled pKas or the calculations made with CurTiPot are correct or accurate. CurTiPo
More systems, e.g., from the sources given next, can be added: a) at the end of the list; b) in alphabetic order by inser 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,
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
Perrin, D. D., Dempsey, B., and Serjeant, E. P., pKa Prediction for Organic Acids and Bases, Chapman & Hall, London
Dawson, R. M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Publica 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.or The module pH_calc estimates γi using the Davies equation:
Ácid or Base
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27
FREQUENTLY Acetic acid Ammonia Carbonic acid Citric acid EDTA HCl Hydroxide ion Phosphoric acid
Charge, fully deprotonated USED -1 0 -2 -3 -4 -1 -1 -3
ALPHABETIC ORDER Acetamide 0 Acetic acid -1 Acetoacetic acid -1 Acrylic acid -1 Adipic acid -2 Alanine -1 Aminobenzene = aniline 0 2-Aminobenzoic acid -1 4-Animobenzoic acid -1 2-Aminobutanoic acid -1 6-Aminohexanoic acid -1 5-Aminopentanoic acid -1 2-Aminophenol -1 b-Alanine -1 Ammonia 0 Aniline 0
pKa1 4.76 9.24 6.35 3.13 0 -7 15.75 2.15
pKa2
pKa3
10.33 4.76 1.5
6.4 2
7.2
12.35
Insert new lines anywere to add more systems; renumber column B 0.63 4.76 3.58 4.25 4.43 5.41 2.35 9.87 4.6 2.11 4.95 2.5 4.87 2.29 9.83 4.37 10.8 4.27 10.77 4.78 9.97 3.55 10.24 9.24 4.63
28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
Arginine Arsenic acid Arsenous acid Ascorbic acid Asparagine Aspartic acid Barbital Barbituric acid Benzenesulfonic acid Benzoic acid Benzylamine 2-Benzylpyridine Betaine Boric acid Butanoic acid 3-Butenoic acid Butylamine sec-Butylamine tert-Butylamine Cadaverine Carbonic acid Catechol Chloroacetic acid 2-Chloroaniline 3-Chloroaniline 4-Chloroaniline 2-Chlorobenzoic acid 3-Chlorobenzoic acid 4-Chlorobenzoic acid 3-Chlorophenol 4-Chlorophenol 2-Chlorophenol Choline Chromic acid Citric acid Codeine Creatinine m-Cresol O-Cresol p-Cresol Cupferron Cyanic acid Cysteine Decylamine 2,4-Diaminobutanoic acid Dichloroacetic acid 2,3-Dichlorophenol Diethylamine Diisopropylamine Dimethylamine Dimethylglyoxime 2,3-Dimethylpyridine 2,4-Dimethylpyridine
-1 -3 -1 -2 -1 -2 0 -1 -1 -1 0 0 -1 -3 -1 -1 0 0 0 0 -2 -2 -1 0 0 0 -1 -1 -1 -1 -1 -1 0 -2 -3 0 0 -1 -1 -1 -1 -1 -2 0 -1 -1 -1 0 0 0 -2 0 0
1.82 2.24 9.22 4.1 2.14 1.99 7.43 4.01 0.7 4.19 9.33 5.13 1.83 9.24 4.83 4.34 10.77 10.56 10.68 10.05 6.35 9.4 2.87 2.65 3.46 4.15 2.92 3.82 3.98 8.85 9.18 8.49 13.9 –0,2 3.13 8.21 4.83 10.01 10.2 10.17 4.16 3.46 1.71 10.64 1.85 1.3 7.46 10.93 11.05 10.77 10.66 6.58 6.99
8.99 6.96
12.48 11.5
11.79 8.72 3.9
10
12.74
13.8
10.93 10.33 12.8
6.51 4.76
6.4
9.2
8.36
10.77
8.24
10.44
12.0
81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117
2,5-Dmethylpyridine 0 2,6-Dimethylpyridine 0 3,4-Dimethylpyridine 0 3.5-Dimethylpyridine 0 Dinicotinic acid -1 Diphenylamine 0 Dipicolinic acid -2 Dopamine -1 d-Ephedrine 0 Ethanolamine 0 Ethylamine 0 Ethylenediamine 0 Ethylenediaminetetraacetic acid -4 (EDTA) Ethyleneimine 0 2-Ethylpyridine 0 Formic acid -1 Fumaric acid -2 L-Glutamic acid -1 L-Glutamine -1 L-Glutathione -2 Glyceric acid -1 Glycerol -1 Glycine -2 Glycolic acid -1 Glyoxylic acid -1 Heptanedioic acid -1 Heptanoic acid -1 Heptylamine 0 Hexamethylenediamine 0 Hexanoic acid -1 Hexylamine 0 Histamine 0 Histidine -1 Hydrazine 0 Hydroazoic -1 Hydrogen bromide -1 Hydrogen chloride -1
6.4 6.65 6.46 6.15 2.8 0.79 2.16 8.9 10.14 9.5 10.64 6.85 0 8.01 5.89 3.75 3.05 2.23 2.17 2.12 3.52 14.15 2.35 3.83 3.18 4.71 4.89 10.67 11.86 4.85 10.56 6.04 1.7 8.07 4.72 -9 -7
118 119 120 121
Hydrogen chromate ion Hydrogen cyanide Hydrogen fluoride Hydrogen peroxide
-1 -1 -1 -1
6.52 9.21 3.17 11.65
122 123 124 125 126 127 128 129 130 131 132 133
Hydrogen selenate ion Hydrogen sulfide Hydrogen thiocyanate Hydroquinone Hydroxylamine m-Hydroxybenzoic acid p-Hydroxybenzoic acid 3-Hydroxypropanoic acid 8-Hydroxyquinoline Hypobromous Hypochlorous Hypoiodous
-1 -2 -1 0 0 -2 -2 -1 -1 -1 -1 -1
1.66 7.02 0.9 10.35 5.96 4.06 4.48 4.51 4.91 8.63 7.53 10.64
4.76 10.6
9.93 1.5
4.49 4.42 9.13 3.59
2
9.95 8.75
9.78
10.76
9.75 6.02
13.9
9.92 9.32 9.81
9.08
134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186
Imidazole 0 6.95 Iodic acid -1 0.77 Isocitric acid -3 3.29 Isoleucine -1 2.32 Lactic acid -1 3.86 l-Ephedrine 0 9.96 l-Leucine -1 2.33 Lysine -1 2.04 Maleic acid -2 1.91 Malic acid -2 3.46 Malonic acid -2 2.85 Melamine = 1,3,5-triazine-2,4,6-triamine 0 5 Methionine = (S)-2-amino-4-(methylsulfanyl)-butanoic -1 2.13 acid Methylamine 0 10.63 2-Methylaniline = o-touidine = 2-amino-1-methylbenzene 0 4.45 4-Methylaniline = p-toluidine = 4-amino-1-methylbenzene 0 5.08 2-Methylbenzimidazole 0 6.19 2-Methylbutanoic acid -1 4.8 3-Methylbutanoic acid -1 4.77 Methylmalonic acid -2 3.07 Methyl-1-naphthylamine 0 3.67 4-Methylpentanoic acid -1 4.84 1-Methylpiperidine 0 10.08 2-Methylphenol = o-cresol -1 10.28 4-Methylphenol = p-cresol -1 10.26 2-Methylpyridine 0 5.97 3-Methylpyridine 0 5.68 4-Methylpyridine 0 6.02 Morphine 0 8.21 Morpholine 0 8.33 1-Naphthol -1 9.34 2-Naphthol -1 9.51 Nicotine 0 8.02 Nitrilotriacetic acid -3 1.1 2-Nitroaniline 0 -0.26 3-Nitroaniline 0 2.47 4-Nitroaniline 0 1 2-Nitrobenzoic acid -1 2.18 2-Nitrophenol -1 7.21 3-Nitrophenol -1 8.39 4-Nitrophenol -1 7.15 3-Nitrobenzoic acid -1 3.45 4-Nitrobenzoic acid -1 3.44 Nitrous acid -1 3.15 Noradrenaline -1 8.64 Octadecylamine 0 10.6 Octanedioic acid -1 4.52 Octanoic acid -1 4.89 Oxalic acid -2 1.25 Oxaloacetic acid -2 2.22 Papaverine 0 6.4 Pentanoic acid -1 4.84 Perchloric acid -1 -10
4.71 9.75
9.74 9.08 6.33 5.1 5.7
6.4
10.69
9.27
5.76
3.12 1.65
2.94
9.7
4.27 3.89
13.03
187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239
p-Periodic acid 1,10-Phenanthroline m-Phenetidine o-Phenetidine Phenol Phenylacetic acid Phenylalanine Phenylethylamine Phenylglycine Phosphoric acid m-Phthalic acid o-Phthalic acid p-Phthalic acid Picolinic acid Picric acid Pilocarpine Piperazine Piperidine p-Phenetidine Proline Propanoic acid Propylamine Purine Pyridine 3-Pyridinecarboxylic acid 4-Pyridinecarboxylic acid Pyrimidine Pyrocatechol Pyrophosphoric Pyrrolidine Pyruvic acid Quinine Quinoline Resorcinol Saccharin Salicylic acid Selenic acid Selenous acid Serine o-Silicic acid m-Silicic acid Strychnine Succinic acid Sulfuric acid Sulfurous acid d-Tartaric acid meso-Tartaric acid Terephthalic acid Thiazole Thioacetic acid Thiosulfuric acid Threonine m-Toluic acid
-2 0 0 0 -1 -1 -1 0 -1 -3 -2 -2 -2 -2 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -2 -4 0 -1 0 0 -2 -1 -2 -1 -2 -1 -2 -2 0 -2 -2 -2 -2 -2 -1 0 -1 -2 -1 -1
1.55 4.84 4.18 4.43 9.98 4.28 2.2 9.84 1.83 2.15 3.54 2.95 3.51 1.07 0.38 6.87 9.83 11.12 5.2 1.95 4.87 10.57 2.3 5.23 4.85 4.96 6.35 9.4 1.52 11.27 2.39 8.52 4.9 9.3 11.68 2.97 1.92 2.64 2.19 9.66 9.7 8.26 4.21 -3 1.91 3.04 3.22 3.51 2.44 3.33 0.6 2.09 4.27
8.28
9.31 4.39 7.2 4.6 5.41 4.82 5.25
12.35
5.56 7.53 10.64
8.96
12.8 2.36
4.13 11.06 13.74 8.28 9.05 11.7 12 5.64 1.99 7.18 4.37 4.82
1,6 3 9.1
6.6
240 o-Toluic acid 241 p-Toluic acid 242 Trichloroacetic acid 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280
-1 -1 -1
Triethanolamine 0 Triethylamine 0 Trimethylacetic acid -1 Trimethylamine 0 Tris(hydroxymethyl)- aminomethane 0 (tris) Tryptophan -1 Tyramine 0 Tyrosine -1 Urea 0 Uric acid -1 Valine -1
3.91 4.36 0.66 7.76 10.72 5.03 9.8 8.08 2.35 9.74 2.17 0.1 3.89 2.29
9.33 10.52 9.19
9.72
10.47
ds / protonation constants of bases – were obtained at 25º C and are thermodynamic ones (I=0), as required by the pH_calc module.
Pot are correct or accurate. CurTiPot takes in account only protonation equilibria and other chemical reactions can occur for many combi
e list; b) in alphabetic order by inserting line(s) and redoing the sequential numbering (column B).
re on acid-base equilibrium
w York, 1976.
Tutorial on acids and bases
worths, London, 1965; Supplement, 1972.
Properties of acids and bases
s Solution, Pergamon, Oxford, 1979.
Measurement of pH. Definitions, Standards
n Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, New York, 1963.
Temperature dependence of potassium hyd
nd Bases, Chapman & Hall, London, 1981.
Primiary standard buffer solutions pH at var
Research, Oxford Science Publications, Oxford, 1986. http://research.chem.psu.edu/brpgroup/pKa_compilation.pdf http://www.zirchrom.com/organic.htm
Conversion of dissociation constants of acid pKa1 = logKpn
http://www.beloit.edu/~chem/Chem220/indicator/
pKa2 = logKpn-1 pKa3 = logKpn-2
n the package: http://www.iupac.org/projects/2000/Aq_Solutions.zip
pKa4 = logKpn-3 pKa5 = logKpn-4 pKa6 = logKpn-5
where I, the ionic stregth is:
pKa4
2.68
pKa5
6.11
more systems; renumber column B
Temperat.
Ionic
pKa6
ºC
strength
10.17
25 25 25 25 25
0 0 0 0 0.1
25 25
0 0
Formula CH3COOH NH3 H2CO3 H3C6H5O7 C10H16N2O8 NaOH H3PO4
Find more values in the references and links 25 0 C2H5NO 25 0 CH3COOH 18 0 C4H6O3 25 0 C3H4O2 25 0 C6H10O4 25 0 C3H7NO2 25 0 C6H7N 25 0 C7H7NO2 25 0 C7H7NO2 25 0 C4H9NO2 25 0 C6H13NO2 25 0 C5H11NO2 20 0 C6H7NO 25 0 C3H7NO2 25 0 NH3 25 0 C6H7N
24 25 25 25 25 25 25 25 25 0 20 25 25 20 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 20 25 25 25 25 25 25 25
0 0 0 0 0.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.1
25 25 25 25 25 25 25 25 25 25 25
0 0 0 0 0 0 0 0 0 0 0
25 25
C6H14N4O2 H3AsO4 H3AsO3 C6H8O6 C4H8N2O3 C4H7NO4 C8H12N2O3 C4H4N2O3 C6H6O3S C7H6O2 C7H9N C12H11N C5H11NO2 H3BO3 C4H8O2 C4H6O2 C4H11N C4H11N C4H11N C5H14N2 H2CO3 C6H4(OH)2 ClCH2COOH C6H6CIN C6H6CIN C6H6CIN C7H5CIO2 C7H5CIO2 C7H5CIO2 C6H5CIO C6H5CIO C6H5CIO C5H14NO H2CrO4 H3C6H5O7 C18H21NO3 C4H7N3O C7H8O C7H8O C7H8O C6H6N2O HCNO C3H7NO2S C10H23N C4H10N2O2 Cl2CHCOOH C6H4Cl2O (CH3CH2)2NH C6H15N (CH3)2NH C4H12O2N2 C7H9N C7H9N
2.68
9.65
6.11
10.17
25 25 25 25 25 25 25 25 10 25 25 25 25 25 25 20 25 25 25 25 25 25 25 25 25 25 25 25 0 25 25 25 25 30
0 0 0 0 0 0 0 0 0 0 0 0 0.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.1
25 25 25
0 0 0
HCN HF H2O2 HSeO4-
25 25 20 25 19 19 25 25 25 25 25
0 0
H2S HSCN C6H6O2 NH2OH C7H6O3 C7H6O3 C3H6O3
0 0 0 0 0 0 0 0
C7H9N C7H9N C7H9N C7H9N C7H5NO4 C12H11N C7H5NO4 C8H11NO2 C10H15NO C2H7NO CH3CH2NH2 H2NCH2CH2NH2 C10H16N2O8 C2H5N C7H9N HCOOH C4H4O4 C5H9NO4 C5H10N2O3 C10H17N3O6S C3H6O4 C3H8O3 H2NCH2COOH HOCH2COOH C2H2O3 C7H12O4 C7H14O2 C7H17N C6H16N2 C6H12O2 C6H15N C5H9N3 C6H9N3O2 N2H4 HN3 HI HCl HCrO4-
HOBr HOCl HOI
10.33
25 25 25 25
0 0 0 0
10 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 18 25 25 25 20 20 20 25 25 25 25 25 20 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25
0 0 0.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
C3H4N2 HIO3 C6H8O7 C6H13NO2 HC3H5O3 C10H15NO C6H13NO2 C6H14N2O2 C4H4O4 C4H6O5 HOOCCH2COOH C3H6N6 C5H11NO2S CH5N C7H9N C7H9N C8H8N2 C5H10O2 C5H10O2 C4H6O4 C11H11N C6H12O2 C6H13N C7H8O C7H8O C6H7N C6H7N C6H7N C17H19NO3 C4H9NO C10H8O C10H8O C10H14N2 C6H6N2O2 C6H6N2O2 C6H6N2O2 C7H5NO4 C6H5NO3 C6H5NO3 C6H5NO3 C7H5NO4 C7H5NO4 HNO2 C8H11NO3 C18H39N C8H14O4 C8H16O2 C2H2O4 C4H4O5 C20H21NO4 C5H10O2 HClO4
25 25 28 25 18 25 25 25 25 25 25 25 25
0 0 0 0 0 0 0 0 0 0 0 0 0
30 23 25 28 25 25 25 20 25 25 25 20 20
0 0 0 0 0 0 0 0 0 0 0 0 0
25 25 25 20 25 18 25 25 25
0 0 0 0 0 0 0 0 0 0
25
0
25 25 25 25 25 20 25 25 25 25
0 0 0 0 0 0 0 0 0 0
9.25
H5IO6 C12H8N2 C8H11NO C8H11NO HC6H5O C8H8O2 C9H11NO2 C8H11N C8H9NO2 H3PO4 C8H6O4 C8H6O4 C8H6O4 C6H5NO2 C6H3N3O7 C11H16N2O2 C4H10N2 C5H11N C8H11NO C5H9NO2 CH3CH2COOH CH3CH2CH2NH2 C5H4N4 C5H5N C6H5NO2 C6H5NO2 C11H8N2 C6H6O2 H4P2O7 C4H9N C3H4O3 C20H24N2O2 C9H7N C6H6O2 C7H5NO3S C7H6O3 H2SeO4 H2SeO3 C3H7NO3 H4SiO4 H2SiO3 C21H22N2O2 HOOCCH2CH2C H2SO4 OOH H2SO3 C4H6O6 C4H6O6 C8H6O4 C3H3NS C2H4OS H2S2O3 C4H9NO3 C8H8O2
25 25 25 25
0 0 0.1 0
25 25 25 25 25 25 25 21 12 25
0 0 0 0 0.1 0 0 0 0 0
C8H8O2 C8H8O2 Cl3CCOOH (HOCH2CH2)3N H (CH3CH2)3NH C5H10O2 (CH3)3NH (HOCH2)3CNH3 C11H12N2O2 C8H11NO C9H11NO3 CH4N2O C5H4N4O3 C5H11NO2
H_calc module.
l reactions can occur for many combinations of two or more of the listed systems.
l on acids and bases
http://achpc50.chemie.uni-karlsruhe.de/Cours%20de%20Chris%
ies of acids and bases
http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html
rement of pH. Definitions, Standards and Procedures (IUPAC - 2002) http://www.iupac.org/publications/pac/2002/pdf/7411x2169.pdf
rature dependence of potassium hydrogen phtalate 0.05 mol/kg buffer http://nvl.nist.gov/pub/nistpubs/jres/081/1/V81.N01.A03.pdf
y standard buffer solutions pH at various temperatures
http://nvl.nist.gov/pub/nistpubs/jres/066/2/V66.N02.A06.pdf
sion of dissociation constants of acids in protonation constants of their conjugated bases Overall protonation constants = βp = ΣKp
Molar mass g/mol 60.05 17.03 192.03 292.09
97.98
59.07 60.05 102.09 72.06 146.14 89.09 93.13 137.14 137.14
17.03
184.19 128.09
110.1
153.18 165.23
116.07 147.13 146.15
75.07
68.08
131.18 165.23
31.1 107.17 107.17
108.14 108.14
180.3
166.14 166.14
208.26 85.15 115.13
120.11 79.1
110.1 177.98 88.06 324.42 129.16 110.1 138.12
105.09
334.41 118.09 98.08 82.07 150.09 150.09
119.12
uhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc
msds-searcher.html
s/pac/2002/pdf/7411x2169.pdf
es/081/1/V81.N01.A03.pdf
es/066/2/V66.N02.A06.pdf
hat's inside CurTiPot? a pH calculator » 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 a
» fractional distribution, activities and apparent dissociation constants of all species at equilibrium are displa
a Data Analyzer
» input data: pH vs. volume simulated with the Virtual Titrator, read on the pH-meter during a potentiome
» titration curves and derivatives are presented graphically for visual inspection/evaluation or for printing o
» inflection points (end points or equivalence points) of the curves are displayed automatically, one at a t
» determination of multiple concentrations and refinement of pKa values by multiparametric least sq
a Virtual Titrator » 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/ » 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
» distribution diagrams (alpha plots) of mono or multiprotic acids or bases showing the fractional contrib
» distribution curves plotted against volume of titrant, with overlayed titration curve, revealing the princi
» protonation curves of acids or bases showing the average number of protons bound to the Bronsted-Lo
a pKa Database » 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
Installation and Use CurTiPot is released as freeware for personal, educational and non-commercial use; for other applications, co
If no action occurs when clicking on CurTiPot's buttons, habilitate macros in Excel 2007 or adjust Excel 97-2003 to medium s
CurTiPot uses the Solver as a chemometric tool for the determination of concentrations and pKas of acids a
emarks and Limitations
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is conside
Ion-ion iteraction corrections are disregarded in the simulation, evaluation and regression modules of the curr
The author provides you the freeware on an "as is" basis, with no warranties, express or implied, and reserves the right not to Bug reports and suggestions welcomed by e-mail [email protected].
amples and Comments
The all-in-one modular and interactive design of CurTiPot is user-friendly and lets you rapidly calculate the pH 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 The program is helpful also for other tasks like determining the amount of acid or base required to neutralize
uffers, zwitterionic amino acids, from single component to complex mixtures (30 or more species in equilibrium);
ctively computed with an accurate general equation (instead of the simple Henderson-Hasselbalch equation);
at equilibrium are displayed.
ter during a potentiometric titration with a combined glass electrode as sensor, or imported/pasted from external source (
luation or for printing or pasting in other documents;
automatically, one at a time, with interpolation and controlled smoothing (cubic splines);
multiparametric least squares nonlinear regression - this feature is essential for very diluted and/or complex samples that
bases and mixtures; distribution) in pH and/or volume, to test data analysis procedures;
s' examinations.
ng the fractional contribution of each protonated and unprotonated species in equilibrium, plotted against pH (helpful to loc
rve, revealing the principal species at the inflections and the contribution of each species at any stage of the titration;
ound to the Bronsted-Lowry (or Lewis) base as a function of pH as well as volume of titrant (with overlayed titration curve)
-expandable database.
o 7 acids-base systems automatically from the Database.
or other applications, contact the author (copyright holder).Download the most recent version of CurTiPot from this page <
Excel 97-2003 to medium security (Tools / Options / Security / Macro security / Security Level / Medium) and reload CurTiPot, allowing the a
ons and pKas of acids and bases from titration data by multiple nonlinear least squares regression.
tion equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations
sion modules of the current CurTiPot version. This is not a problem because volumes of well defined end points (stoichiom
nd reserves the right not to be responsible for the correctness, completeness, accuracy and error-free operation of CurTiPot. The author ha
rapidly calculate the pH of any aqueous solution, from the simplest to the most complex one.The Virtual Titrator
preadsheet of the Evaluation module. Do it point by point during the titration in the laboratory, or afterwards. Select the
ot essential to profitably explore the power and recognize the limits of the Regression module, in special, for data untreata
e required to neutralize a sample (neutralization), to prepare or displace the pH of a buffer, to change color of a visual ind
s in equilibrium);
ch equation);
d from external source (e.g., automatic titrator);
or complex samples that exhibit titration curves with undefined inflections, eg., acid rain.
against pH (helpful to locate isoelectric points of amino acids);
age of the titration;
verlayed titration curve).
urTiPot from this page <www2.iq.usp.br/docente/gutz/Curtipot_.html>. Various download sites confirm that CurTiPot is sa
ad CurTiPot, allowing the activation of macr os (required for iterative computing of pH, distribution curves generation, smoothing, etc.). All w
account in the calculations made by CurTiPot, a lthough they will occur for many combinations of acids and bases of the Database. The pH
d end points (stoichiometric or equivalence points) of titration curves are unaffected by the little vertical shifts caused by
of CurTiPot. The author has introduced no sp yware, adware, viruses or any form of malicious code in the program, as checked and assure
Virtual Titrator makes the simulation of the titration curve of any acid, base or mixture a breeze; flexibility in the selectio
afterwards. Select the smoothing factor of the spline that shows the most accurate interpolation of the endpoints (stoic
pecial, for data untreatable by graphical and linearization methods (Gran plot). For example, with Regression
nge color of a visual indicator, to find the isoelectric point of amino acids, etc.
nfirm that CurTiPot is safe and free of virus, spyware and addware. There is no need to install (or uninstall) CurTiPot. Sim
ation, smoothing, etc.). All worksheets have embedded instructions and comments, expandable by the user. The worksheet with the Regres
es of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic
ertical shifts caused by the use of “pH” instead of pH.
am, as checked and assured by many of the distributors of the software (see list).
flexibility in the selection of sample size, concentration of ingredients, titration range, type, size and speed of titrant addi
n of the endpoints (stoichiometric points or equivalence points) on the derivative curves.You will be pleasantly surprised wi
Regression, minute concentrations of some acidic and basic components in acid rain samples titrated with strong base ca
r uninstall) CurTiPot. Simply run the Microsoft ExcelTM software and open the curtipot_.xls file like any other spreadsheet. A
worksheet with the Regression module uses the Solver supplement of Excel - pro vided by Microsoft with the Office package. In the menu T
cessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated
nd speed of titrant addition and dispersion of the "measurements" give great realism to the process. Quick loading of disso
pleasantly surprised with the effectiveness of spline smoothing for volumetric titration curves with clearly defined inflectio
ated with strong base can be determined individually or grouped as follows: strong acids (H2SO4 + HNO3), weak carboxylic
ny other spreadsheet. All preprogrammed equations and Visual Basic macros are self-contained, and completely removed
ice package. In the menu Tools/Supplements/Solver, check the Solver box, search for the file on the HD or load it from the Office installatio
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 definiti
s. Quick loading of dissociation constants and one-click data transfer from the Virtual Titrator to any of the data analysis
h clearly defined inflections and with the power of the Regression module to deal with more difficult data analysis. Try the HNO3), weak carboxylic acid (formic + acetic), bicarbonate (H2CO3/HCO3-/CO3=) and ammonium ion (NH4+/NH
nd completely removed when closing CurTiPot. No functions are added to Excel.
it from the Office installation disk.
drated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equat
any of the data analysis modules - Evaluation and Regression - make it easy to compare a "graphical" or empirical met
data analysis. Try the Regression module to obtain the best possible estimation of the concentrations (and pKas) of spe
ion (NH4+/NH3) (FORNARO, A.; GUTZ, I.G.R., Wet deposition and related atmospheric chemistry in the São Paulo metropo
en the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size param
phical" or empirical method with the numerical one in a matter of seconds! This is great for learning and teaching as well
tions (and pKas) of species involved in protonation chemical equilibria. The chemometric approach of multiparametric le the São Paulo metropolis, Brazil. Part 3: Trends in precipitation chemistry during 1983–2003, Atmospheric Environment,
dual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or includ
ng and teaching as well as for the optimization of new titrations.
h of multiparametric least-squares nonlinear regression is effective when all relevant pKas fall within (or near outsid
mospheric Environment, 2006, 40(30), 5893-5901). In principle, CurTiPot can simulate any titration curve in aqueous med
in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Bo
ll within (or near outside) the pH range covered by your titration data.
n curve in aqueous medium regardless of the number of mixed acid-base systems in equilibrium (within limitations given a
s the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic con
within limitations given above). The program is frequently downloaded by users looking for the simulation and evaluation o
ol) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously
ulation and evaluation of titration curves of diprotic and triprotic amino acids. We have used CurTiPot, eg., to simulate an
pH as well) are previously corrected for ion-ion interaction by the Davies equation.
iPot, eg., to simulate and feed pH vs. titrant volume values to a new method of analysis of conductometric titration data (
tometric titration data (COELHO, L.H.G. and GUTZ, I.G.R., Trace analysis of acids and bases by conductometric titration w
nductometric titration with multiparametric non-linear regression, Talanta, 2006, 69(1), 204-209).
Copyright © 1992 - 2008 Prof. Ivano G.R. Gutz [email protected]
Ver
for M
http://www2.iq.usp.b rtipot_.h
This freeware is a courtesy of Dr. Ivano Gebhardt Rolf Gutz - Full Professor (since 1992) 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 Electrochemistr 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
pH and Acid-Base Titration Curves: Analysis and Simulation
Some features and uses o
• pH calculation of aqueous solutio
• Simulation of simple and complex
» generation of curves with equal
» simulation of experimental rand
» overlay of multiple simulated cu
Applications
• Data analysis of real and simulate
» Evaluation of curves by interpo
» determination of concentrations
• Distribution of species and proton
Installation
Read the License first (place mouse on
Configure Microsoft Excel to medium se
The Regression module becomes oper
Regularly check for updated releases a
Remarks
Ionic strength and activity coefficient co
Experimental pH values are assumed fr
Version 3.3.2 (2008)
The author reserves the right not to be
for MS-Excel 1997 - 2007 ®
Please report errors and incompatibilitie
Fast Start
www2.iq.usp.br/docente/gutz/Cu rtipot_.html
Click on the pH_calc tab, at the botton
Click on Calculate pH; clear all concen
Read local instructions in comment box Switch to the preloaded Simulation of
Find endpoints of your real or simulated
Play and learn with the Distribution mo Save your data, settings and results in
sy of
History
The software CurTiPot, version 1.0 for D
ão Paulo, SP, Brazil
Version 2 appeared in 1992. Besides vo
-2006; 2006-2008)
Version 3.0 for Excel is an evolution of
07) and Electrochemistry Communications (2005 -->)
Version 3.1 was the first translated to E
Brazil, 2007
Version 3.2, released in December 200 Version 3.3, from January 2008, has a
Some 30 thousand copies of CurTiPot
CurTiPot was written almost durin
eatures and uses of CurTiPot (hover on red mark at Q2 to read about the name and or
culation of aqueous solutions (>30 species in equilibrium)
tion of simple and complex acid-base titration curves - Virtual Titrator
ration of curves with equally spaced data in pH or volume
lation of experimental random errors in pH and volume
ay of multiple simulated curves for comparison
nalysis of real and simulated curves
uation of curves by interpolation, smoothing and automatic endpoint detection
rmination of concentrations and refinement pKas by non-linear regression
ution of species and protonation of bases vs. pH and vs. volume
License first (place mouse on red dot at left); if you agree with all terms, you can use CurTiPot in educational and
Microsoft Excel to medium security (Tools/Macro/Security/Security level/Medium), open the curtipot_.xls file and a
ssion module becomes operational after activation of the Solver supplement; you can do this later
check for updated releases at the author’s site www2.iq.usp.br/docente/gutz (University of São Paulo, Brasil)
gth and activity coefficient corrections available only in the pH calc module
tal pH values are assumed free of calibration, junction potential and alkaline errors of the sensor (to be corrected
r reserves the right not to be responsible for the correctness, completeness, accuracy and bug-free operation of th
ort errors and incompatibilities of Curtipot (developed for Excel 9 and 10) to the author;
e 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
alculate pH; clear all concentrations and check the pH of water; test various solutions with one ore more species
instructions in comment boxes by placing the mouse on cells with red marks (like in Q2, Q13, Q15 and Q21 in th
he preloaded Simulation of the titration of phosphoric acid; start clicking on the buttons at the left of the figure; ch
oints of your real or simulated curves with Evaluation. There are buttons to load the last titration curve from Simu
earn with the Distribution module; enjoy the Graphs before you advance to the less simple but more powerful Re
data, settings and results in Curtipot_anyname.xls files to preserve the original software (optionally deleting unus
are CurTiPot, version 1.0 for DOS (Disk Operating System, Microsoft), was created in 1991 in Turbo Basic and lau
appeared in 1992. Besides volumetry, it accepts data from titrations with coulometric generation of reactants.
0 for Excel is an evolution of the DOS version. A new Regression module is the most significant improvement. It
1 was the first translated to English. It was launched at May 1st, 2006, at the site www2.iq.usp.br/docente/gutz/Cu
2, released in December 2006, includes a separate pH_calc module with activity coefficient estimation.
3, from January 2008, has a frindlier interface with the Database; logarithmic distribution diagram generation over
housand copies of CurTiPot 3.1 and 3.2. were downloaded to over 100 countries from the author's site during th
was written almost during weekends and holidays, in São Paulo and, sometimes, at the beach: h
d about the name and origins of the program)
CurTiPot in educational and non-commercial applications
en the curtipot_.xls file and activate the macros do this later
ty of São Paulo, Brasil)
the sensor (to be corrected previously for most accurate results) and bug-free operation of the freeware CurTiPot Use the e-mail: [email protected]
asp all the stuff at once, look for the pH at the dark blue cell H21;
s with one ore more species of the preloaded acid-base systems;
Q2, Q13, Q15 and Q21 in this page);
ns at the left of the figure; change some concentrations afterwards;
ast titration curve from Simulation;
simple but more powerful Regression to fit concentrations and pKas;
are (optionally deleting unused spreadsheets, but not the this first one);
1991 in Turbo Basic and launched in 1992.
generation of reactants. significant improvement. It was released in 2006 (in Portuguese).
w2.iq.usp.br/docente/gutz/Curtipot_.html.
fficient estimation.
on diagram generation overlayed on the titration curve was added.
m the author's site during the first 20 months; 200 other software sites distribute the program.
metimes, 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
64902&spn=0.020101,0.028753&t=h
pH Calculator
Solution composition - reagents added, in mol/L Fill out concentrations; Enter; Click button B18. Acid / Base Protonation
Acetic acid
Ammonia
Phosphoric acid
Citric acid
EDTA
Alanine
[B]
0.06 0.04
[HB] [H2B] [H3B] [H4B] [H5B] [H6B] Σ[HiB]
0
0
0.1
0
0
0
Σ[H] ΣziCi
0
0
0.14
0
0
0
0
0
-0.16
0
0
0
Electrolyte Ci (mol/L)
Na+ 0.16
K+
Ca++
Cl-
NO3-
ClO4-
ziCi
0.16
0
0
0
0
0
Charge Balance
OK
a H+
9.865E-08
pH
Citric acid
EDTA
Alanine
0.000E+00
0.000E+00
0.000E+00
Results at chemical equilibrium Ionic strength
0.2220
γ H+
Correction of ionic strength effects
0.743
Equilibrium concentration of species, in mol/L Acid / Base protonation [B]
Acetic acid
Ammonia
Phosphoric acid 1.221E-06
[HB] [H2B]
6.100E-02
[H3B]
4.018E-07
3.900E-02
[H4B] [H5B] [H6B] Σ[HiB]
0.000E+00
0.000E+00
1.000E-01
Species distribution (fractional composition, in %) Acid / Base protonation %B
Acetic acid
Ammonia
99.58
0.43
Phosphoric acid 0.00
% HB % H2 B
0.42
99.57
% H3 B
at pH = 7.006 Citric acid EDTA
and p[H] = Alanine
94.73
0.53
0.19
61.00
5.26
96.69
99.81
39.00
0.01
2.78
0.00
0.00
0.00
0.00
% H4 B
0.00
% H5 B
0.00
% H6 B
0.00
% Σ[HiB]
100.00
100.00
100.00
Activity coefficient (γ) of species Acid / Base protonation
100.00
100.00
at pH = 7.006 Citric acid EDTA
100.00 and I = Alanine
Acetic acid
Ammonia
γB γ HB γ H2B γ H3B γ H4B γ H5B γ H6B
0.743
1.000
Phosphoric acid 0.069
1.000
0.743
Eletrolyte
Na+
K+
Ca++
Cl-
NO3-
ClO4-
γi
0.743
0.743
0.304
0.743
0.743
0.743
0.069
0.009
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
Average protonation (h) of (conjugated) bases Acid / Base h
Acetic acid
Ammonia
0.004
0.996
Phosphoric acid 1.390
Citric acid 0.053
at pH = 7.006 EDTA Alanine 1.022
0.998
pKas of the acids and bases in the solution
read comment
ations; Enter; Click button B18.
Acetic acid 1
Carbonic acid
Ammonia2
Phosphoric 8 acid
Acid / Base
Acetic acid
Ammonia
Phosphoric acid
Charge of B pKa1
-1
0
-3
4.757
9.244
2.148
pKa2
7.199
pKa3
12.350
Citric acid
pKa4 pKa5 ΣΣ
pKa6
0
1.000E-01
Na+
K+
Ca++
0
1.390E-01
Electrolyte Ion charge
1
1
2
0
-0.16
pKw
13.997
Davies equation parameters
-
for activity coefficient estimation 0
0.509
Change crite
0
b
0.300
Fill out, change or le
'-log of ion concentrations
pOH
Carbonic acid
[H ] +
1.79E-07 [OH ] -
1.37E-07
6.991 Acid / Base Charge of B pK'an = logK'p1
p[H] Acetic acid
4.499
9.244
11.575 6.683 1.8898
pK'an-4 = logK'p5
85.77 14.14
1.000E-01
pK'w
Stepwise apparent constants recalculated fo Ammonia Phosphoric acid -3
pK'an-2 = logK'p3
pK'an-5 = logK'p6
p[OH]
0
pK'an-1 = logK'p2
ΣΣ
6.877
-1
pK'an-3 = logK'p4
0.10
c h
A
7.006
6.877 Carbonic acid
n o t
0.16
'-log of ion activities
0.000E+00
D o
13.74
100.00 0.2220 Carbonic acid 0.304 0.743 1.000
-
Carbonic acid 1.140
Overall protonation constants = βp =
Click on K2 to Q2; select acids/bases; click on J2; read M1
horic acid
Citric acid4
5
EDTA
Alanine 17
pKa(n) = -log Kd(HB-->B) = log Kp(1
Carbonic3acid
Citric acid
EDTA
Alanine
Carbonic acid
Acid / Base
Acetic acid
-3
-4
-1
-2
Charge of B
3.128
0.000
2.348
6.352
-1 5.715E+04
4.761
1.500
9.867
10.329
6.396
2.000
Cl-
10.170 NO3-
ClO4-
-
Kw
1.01E-14
-1
-1
-1
βp1 βp2 βp3 βp4 βp5 βp6
2.680 6.110
Color coding D o
n o t
c h a n g e
Change criteriously Fill out, change or leave blank
No ion-ion interaction corrections (unity activity coefficients)
6.862
"p[H]"
7.393
"p[OH]"
constants recalculated for I = 0.22200 Citric acid EDTA
Alanine
Carbonic acid
-3
-1
-2
6.604
Overall appa
-4
5.621
9.137
9.609
9.813
4.245
5.335
2.348
6.094
2.8698
2.1635 1.7418 1.5 0.26
Acid / Base Charge of B
β'p1 β'p2 β'p3 β'p4 β'p5 β'p6 K'w
Acetic acid -1 3.15E+04
1.82E-14
tion constants = βp = ΣKp (calculated by the program)
og Kd(HB-->B) = log Kp(1) Ammonia
Phosphoric acid
Citric acid
EDTA
Alanine
Carbonic acid
0 1.754E+09
-3 2.239E+12
-3 2.489E+06
-4 1.479E+10
-1 7.362E+09
-2 2.133E+10
3.540E+19
1.435E+11
1.905E+16
1.641E+12
4.797E+16
4.977E+21
1.928E+14
9.120E+18 9.120E+20 2.884E+22 2.884E+22
Overall apparent protonation constants recalculated for I = 0.22200 Ammonia Phosphoric Citric acid EDTA Alanine acid 0 1.75E+09
Carbonic acid
-3 3.76E+11
-3 4.18E+05
-4 1.37E+09
-1 4.06E+09
-2 6.49E+09
1.81E+18
7.34E+09
2.97E+14
9.05E+11
8.06E+15
1.40E+20
5.44E+12
4.32E+16 2.39E+18 7.54E+19 1.37E+20
pKas loaded from the Database Click on J2 to use these pKas in the pH calculation Acid / Base
Acetic acid
Ammonia
Phosphoric acid
Citric acid
EDTA
Charge of B pKa1 = logKpn
-1
0
-3
-3
-4
4.757
9.244
2.148
3.128
0.000
7.199
4.761
1.500
12.350
6.396
2.000
pKa2 = logKpn-1 pKa3 = logKpn-2 pKa4 = logKpn-3 pKa5 = logKpn-4 pKa6 = logKpn-5
2.680 6.110 10.170
Alanine
Carbonic acid
-1
-2
2.348
6.352
9.867
10.329
Virtual Titrator – Simulation of curves Titrand (sample) and titrant (standard) composition (concentrations in mol/L) Titrand Species
EDTA
[B] [HB] [H2B] [H3B] [H4B] [H5B] [H6B] Σ[HiB] Σ[H] Titrant [B] [HB] [H2B]
Phosphoric acid
L-Glutamic acid
Acetic acid
Ammonia
HCl
0.05
0 0.05 0 0 0.15 0 Strong ACID Strong BASE Carbonic ac. 0.1
Σ[HiB] Σ[H]
0 0
initial "pH"
1.806
0.1 0
0 0
ΣΣ 1.00E-01 0.00E+00
0 0
0 0 0 0 Volumes of titrand and titrant (in mL) Titrand Water Dispensed added
20 Titrant max.
50.00
0 Nº of titrant additions
50
Titrations of hydrochloric, phosphoric (20 mL, 0.05 mol/L, with 0.1 m 13.0 12.0 11.0 10.0 9.0 pH
8.0 7.0 6.0 5.0 4.0 3.0 Data ID on curves
2.0
Copying curves
1.0 0.0
Resizing axis
2.5
5.0
7.5 10.0 12.5 15.0 17.5 20.0 22.5 25.0
Other graphics
Volume of titra
Data analysis Vadd
"pH"
Vadd
"pH"
[H]
CHtot =
Dill. factor
(mL)
simulated
0.000 2.157 4.096 5.754 7.077 8.061 8.749 9.210 9.508 9.697 9.817 9.894 9.944 9.982 10.014 10.050 10.098 10.170 10.282 10.457 10.730 11.144 11.748 12.577 13.626 14.824 16.044 17.146 18.041 18.706 19.169 19.478 19.677 19.804 19.886 19.941 19.982 20.018 20.059 20.115 20.200 20.333 20.548 20.896 21.459 22.365 23.818 26.155 29.983 36.644 50.000
1.806 2.020 2.235 2.449 2.664 2.878 3.093 3.307 3.522 3.736 3.951 4.165 4.380 4.594 4.809 5.023 5.238 5.452 5.667 5.881 6.096 6.310 6.525 6.739 6.954 7.168 7.383 7.598 7.812 8.027 8.241 8.456 8.670 8.885 9.099 9.314 9.528 9.743 9.957 10.172 10.386 10.601 10.815 11.030 11.244 11.459 11.673 11.888 12.102 12.317 12.531
with "error" (do not use)
simulated with "error"
CHcalc 1.563E-02 9.540E-03 5.822E-03 3.553E-03 2.168E-03 1.323E-03 8.073E-04 4.927E-04 3.006E-04 1.835E-04 1.120E-04 6.832E-05 4.169E-05 2.544E-05 1.552E-05 9.474E-06 5.781E-06 3.528E-06 2.153E-06 1.314E-06 8.017E-07 4.892E-07 2.985E-07 1.822E-07 1.112E-07 6.784E-08 4.140E-08 2.526E-08 1.542E-08 9.408E-09 5.741E-09 3.503E-09 2.138E-09 1.305E-09 7.961E-10 4.858E-10 2.965E-10 1.809E-10 1.104E-10 6.737E-11 4.111E-11 2.509E-11 1.531E-11 9.342E-12 5.701E-12 3.479E-12 2.123E-12 1.296E-12 7.906E-13 4.824E-13 2.944E-13
1.500E-01 1.354E-01 1.245E-01 1.165E-01 1.108E-01 1.069E-01 1.044E-01 1.027E-01 1.017E-01 1.010E-01 1.006E-01 1.004E-01 1.002E-01 1.001E-01 9.995E-02 9.983E-02 9.967E-02 9.944E-02 9.907E-02 9.850E-02 9.763E-02 9.633E-02 9.450E-02 9.209E-02 8.922E-02 8.615E-02 8.323E-02 8.076E-02 7.886E-02 7.751E-02 7.659E-02 7.599E-02 7.561E-02 7.537E-02 7.521E-02 7.511E-02 7.503E-02 7.497E-02 7.489E-02 7.478E-02 7.463E-02 7.438E-02 7.399E-02 7.336E-02 7.236E-02 7.081E-02 6.846E-02 6.500E-02 6.002E-02 5.296E-02 4.286E-02
Titrand (sample) 1.000E+00 9.026E-01 8.300E-01 7.766E-01 7.386E-01 7.127E-01 6.957E-01 6.847E-01 6.778E-01 6.735E-01 6.708E-01 6.690E-01 6.679E-01 6.671E-01 6.664E-01 6.656E-01 6.645E-01 6.629E-01 6.605E-01 6.567E-01 6.508E-01 6.422E-01 6.300E-01 6.139E-01 5.948E-01 5.743E-01 5.549E-01 5.384E-01 5.258E-01 5.167E-01 5.106E-01 5.066E-01 5.041E-01 5.025E-01 5.014E-01 5.007E-01 5.002E-01 4.998E-01 4.993E-01 4.986E-01 4.975E-01 4.959E-01 4.932E-01 4.890E-01 4.824E-01 4.721E-01 4.564E-01 4.333E-01 4.001E-01 3.531E-01 2.857E-01
pKas of the acids and bases in the solution
read instructions
EDTA
Carbonic acid
0 0 and and titrant (in mL) Sum (initial vol.)
20.00
Nº of titrant additions
ΣΣ 5.000E-02 1.500E-01
Phosphoric 8 acid
L-Glutamic 98 acid
Acid / Base
EDTA
Phosphoric acid
L-Glutamic acid
Charge of B pKa1 pKa2 pKa3 pKa4 pKa5 pKa6
-4 0.000 1.500 2.000 2.680 6.110 10.170 13.997
-3 2.148 7.199 12.350
-1 2.230 4.420 9.950
pKw
Dispersion simulation S pH= S Vol=
5
0.000 0.000
Titration speed Slower Faster
0 delay (s)
of hydrochloric, phosphoric and glutamic acids mL, 0.05 mol/L, with 0.1 mol/L NaOH)
.0 17.5 20.0 22.5 25.0 27.5 30.0 32.5 35.0 37.5 40.0 42.5 45.0 47.5 50.0 Volume of titrant (mL) Dill. Factor
h1
h2
h3
h4
h5
Titrant (buret) 0.000E+00 9.735E-02 1.700E-01 2.234E-01 2.614E-01 2.873E-01 3.043E-01 3.153E-01 3.222E-01 3.265E-01 3.292E-01 3.310E-01 3.321E-01 3.329E-01 3.336E-01 3.344E-01 3.355E-01 3.371E-01 3.395E-01 3.433E-01 3.492E-01 3.578E-01 3.700E-01 3.861E-01 4.052E-01 4.257E-01 4.451E-01 4.616E-01 4.742E-01 4.833E-01 4.894E-01 4.934E-01 4.959E-01 4.975E-01 4.986E-01 4.993E-01 4.998E-01 5.002E-01 5.007E-01 5.014E-01 5.025E-01 5.041E-01 5.068E-01 5.110E-01 5.176E-01 5.279E-01 5.436E-01 5.667E-01 5.999E-01 6.469E-01 7.143E-01
EDTA
Phosphoric acid 2.6873 2.5729 2.4501 2.3331 2.2336 2.1568 2.1019 2.0647 2.0403 2.0248 2.0149 2.0086 2.0043 2.0011 1.9981 1.9947 1.9900 1.9829 1.9718 1.9543 1.9270 1.8856 1.8252 1.7423 1.6374 1.5176 1.3956 1.2854 1.1960 1.1295 1.0831 1.0524 1.0325 1.0199 1.0119 1.0067 1.0032 1.0004 0.9977 0.9945 0.9899 0.9829 0.9719 0.9545 0.9274 0.8863 0.8262 0.7436 0.6390 0.5192 0.3973
L-Glutamic acid
Acetic acid
Ammonia
amic acid
Click on K2 to Q2; select acids/bases; click on J2; read M1 Acetic acid 1
Ammonia2
6
HCl
Carbonic3acid
Acetic acid
Ammonia
HCl
Carbonic acid
Strong ACID
-1 4.757
0 9.244
-1 -7.000
-2 6.352 10.329
-1 -6
h1 titrant
h2 titrant
h3 titrant
Color coding D o n o t c h a n g e Change criteriously Fill out, change or leave blank
h6
h7
HCl
Carbonic acid
Strong ACID
Strong BASE 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9998 0.9996 0.9994
Carbonic ac.
Overall protonation constants = βp = ΣKp (calculated by the progra Titrant
Titrand
Strong BASE
Carbonic ac.
Acid / Base
EDTA
-1 15.745
-2 6.35 10.33
Charge of B
-4 1.479E+10 1.905E+16 9.120E+18 9.120E+20 2.884E+22 2.884E+22 1.007E-14
βp1 βp2 βp3 βp4 βp5 βp6 Kw
Phosphoric acid
L-Glutamic acid
-3 2.239E+12 3.540E+19 4.977E+21
-1 8.913E+09 2.344E+14 3.981E+16
ΣKp (calculated by the program)
pKa(n) = -log Kd(HB-->B) = log Kp(1) Titrant
Acetic acid
Ammonia
HCl
Carbonic acid
Strong ACID
Strong BASE
-1 5.715E+04
0 1.754E+09
-1 1.000E-07
-2 2.133E+10 4.797E+16
-1 1.000E-06
-1 5.559E+15
pKas loaded from the Database Titrand Carbonic ac.
Acid / Base
EDTA
-2 2.133E+10 4.797E+16
Charge of B pKa1 = logKpn pKa2 = logKpn-1 pKa3 = logKpn-2 pKa4 = logKpn-3 pKa5 = logKpn-4 pKa6 = logKpn-5
-4 0.000 1.500 2.000 2.680 6.110 10.170
Click on J2 to use these pKas in the Simulation Phosphoric acid
L-Glutamic acid
-3 2.148 7.199 12.350
-1 2.230 4.420 9.950
Acetic acid -1 4.757
e Simulation Ammonia
HCl
Carbonic acid
0 9.244
-1 -7.000
-2 6.352 10.329
Curvas anteriores retidas Vol
1 0 3.16 5.55 7.2 8.28 8.96 9.38 9.63 9.78 9.87 9.92 9.95 9.97 9.98 9.99 9.99 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10.01 10.01 10.02 10.03 10.05 10.09 10.15 10.25 10.43 10.74 11.28 12.23 13.99 17.45 25.26 50
Curvas anteriores retidas pH
Vol
pH
Vol
pH
Vol
pH
Vol
pH
1
2
2
3
3
1.3 1.53 1.76 1.99 2.22 2.45 2.68 2.9 3.13 3.36 3.59 3.82 4.05 4.28 4.51 4.74 4.97 5.19 5.42 5.65 5.88 6.11 6.34 6.57 6.8 7.03 7.26 7.49 7.71 7.94 8.17 8.4 8.63 8.86 9.09 9.32 9.55 9.78 10 10.23 10.46 10.69 10.92 11.15 11.38 11.61 11.84 12.07 12.3 12.52 12.75
0 2.05 3.94 5.62 7.03 8.17 9.08 9.86 10.6 11.42 12.38 13.5 14.74 15.98 17.09 18 18.67 19.14 19.46 19.66 19.79 19.87 19.92 19.96 19.98 20 20.01 20.03 20.06 20.11 20.18 20.29 20.46 20.73 21.14 21.74 22.56 23.6 24.79 26.03 27.17 28.14 28.93 29.59 30.21 30.92 31.88 33.39 35.94 40.58 50
1.84 2.05 2.26 2.48 2.69 2.9 3.11 3.32 3.54 3.75 3.96 4.17 4.39 4.6 4.81 5.02 5.24 5.45 5.66 5.87 6.09 6.3 6.51 6.72 6.93 7.15 7.36 7.57 7.78 8 8.21 8.42 8.63 8.85 9.06 9.27 9.48 9.7 9.91 10.12 10.33 10.54 10.76 10.97 11.18 11.39 11.61 11.82 12.03 12.24 12.46
0 3.17 5.55 7.21 8.29 8.96 9.38 9.63 9.78 9.87 9.92 9.95 9.97 9.98 9.99 9.99 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10.01 10.01 10.02 10.03 10.05 10.09 10.15 10.25 10.43 10.74 11.28 12.23 13.99 17.45 25.25 50
1.3 1.53 1.76 1.99 2.22 2.45 2.68 2.9 3.13 3.36 3.59 3.82 4.05 4.28 4.51 4.74 4.97 5.2 5.42 5.65 5.88 6.11 6.34 6.57 6.8 7.03 7.26 7.49 7.72 7.95 8.17 8.4 8.63 8.86 9.09 9.32 9.55 9.78 10.01 10.24 10.47 10.69 10.92 11.15 11.38 11.61 11.84 12.07 12.3 12.53 12.76
4
4
5
5
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
pKa1 = logKpn
2.148
β1
of the acid/base system
pKa2 = logKpn-1
7.199
β2
Phosphoric acid
pKa3 = logKpn-2
12.350
β3
a) as a function of pH e b) overlayed on
pKa4 = logKpn-3
β4
pKa5 = logKpn-4
β5
pKa6 = logKpn-5
β6
Phosphoric acid
1 Simulated titration curve
Charge of B
-3
Protonations
Distribution of HiB species
1.00 0.90 0.80 0.70 ai
0.60 0.50 0.40 0.30 0.20 0.10 0.00 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
9.0
10.0
11.0
12.0
13.0
pH Distribution of HiB species
0.00 -1.00 -2.00 log ai
-3.00 -4.00 -5.00 -6.00 -7.00 -8.00 0.0
1.0
2.0
3.0
4.0
5.0
6.0
7.0 pH
8.0
-6.00 -7.00 -8.00 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
11.0
12.0
13.0
pH Average protonation (h) of the base B
average protonation
3.0 2.8 2.5 2.3 2.0 1.8 1.5 1.3 1.0 0.8 0.5 0.3 0.0 0.0
1.0
2.0
3.0
4.0
5.0
6.0
7.0 pH
8.0
9.0
10.0
read comment
rotonation constants
0
Color coding of species
βp
αB
2.239E+12
α HB
3.540E+19
α H2B
Data ID on curves
4.977E+21
α H3B
How to copy/paste a curve
α H4B
How to change the axis of a curve
α H5B α H6B 3
Distribution of HiB species along a titration
1.00 0.90 0.80 0.70 ai
0.60 0.50 0.40 0.30 0.20 0.10 11.0
12.0
13.0
0.00 0.0
14.0
5.0
10.0
15.0
20.0
25.0
30.0
35.0
Volume (mL) Distribution of HiB species along a titration
0.00 -1.00
log ai
-2.00 -3.00 -4.00 -5.00 -6.00 -7.00
11.0
12.0
13.0
14.0
-8.00 0.0 2.5 5.0 7.5 1 1 1 1 2 2 2 2 3 3 3 0.0 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 2.5 5.0 Volume (mL)
-7.00
11.0
12.0
13.0
-8.00 0.0 2.5 5.0 7.5 1 1 1 1 2 2 2 2 3 3 3 0.0 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 2.5 5.0
14.0
Volume (mL) Average protonation (h) of the base along a titration
2.8 2.5 2.3 average protonation
0
-6.00
2.0 1.8 1.5 1.3 1.0 0.8 0.5
11.0
12.0
13.0
14.0
0.3 0.0
5.0
10.0
15.0
20.0
25.0 Volume (mL)
30.0
35.0
Color coding D o
n o t
c h a n g e
Change criteriously Fill out, change or leave blank
Molar fraction of each species as a funciton alpha 0
pH
species along a titration
25.0
30.0
35.0
40.0
45.0
50.0
Volume (mL)
species along a titration
2 2 2 3 3 3 3 4 4 4 4 5 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 Volume (mL)
h 0.000 0.200 0.400 0.600 0.800 1.000 1.200 1.400 1.600 1.800 2.000 2.200 2.400 2.600 2.800 3.000 3.200 3.400 3.600 3.800 4.000 4.200 4.400 4.600 4.800 5.000 5.200 5.400 5.600 5.800 6.000 6.200 6.400 6.600 6.800 7.000 7.200 7.400 7.600 7.800 8.000
B 2.993 2.989 2.982 2.972 2.957 2.934 2.899 2.848 2.779 2.690 2.584 2.470 2.359 2.261 2.182 2.123 2.081 2.053 2.034 2.021 2.013 2.008 2.004 2.001 1.998 1.995 1.991 1.985 1.976 1.962 1.941 1.909 1.863 1.799 1.715 1.613 1.499 1.386 1.284 1.200 1.136
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 2 2 3 3 3 3 4 4 4 4 5 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 2.5 5.0 7.5 0.0 Volume (mL)
) of the base along a titration
25.0
Volume (mL)
30.0
35.0
40.0
45.0
50.0
8.200 8.400 8.600 8.800 9.000 9.200 9.400 9.600 9.800 10.000 10.200 10.400 10.600 10.800 11.000 11.200 11.400 11.600 11.800 12.000 12.200 12.400 12.600 12.800 13.000 13.200 13.400 13.600 13.800 14.000
1.091 1.059 1.038 1.024 1.015 1.009 1.005 1.002 1.000 0.997 0.994 0.990 0.983 0.973 0.957 0.934 0.899 0.849 0.780 0.691 0.586 0.471 0.360 0.262 0.183 0.124 0.082 0.053 0.034 0.022
0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.003 0.004 0.007 0.011 0.017 0.027 0.043 0.066 0.101 0.151 0.220 0.309 0.414 0.529 0.640 0.738 0.817 0.876 0.918 0.947 0.966 0.978
Options of the A8 slider Simulated titration curve Titration curve under Evaluation Titration curve under Regression No titration curve
each species as a funciton of pH alpha 1
HB 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.003 0.004 0.006 0.010 0.016 0.025 0.038 0.059 0.091 0.137 0.201 0.285 0.387 0.501 0.614 0.716 0.800 0.863
alpha 2 H 2B 0.007 0.011 0.018 0.028 0.043 0.066 0.101 0.152 0.221 0.310 0.416 0.530 0.641 0.739 0.818 0.877 0.918 0.947 0.966 0.978 0.986 0.990 0.993 0.994 0.994 0.992 0.989 0.984 0.975 0.961 0.940 0.909 0.863 0.799 0.715 0.613 0.499 0.386 0.284 0.200 0.137
Molar fraction of each species durin alpha 3 alpha 4 H3 B H4B 0.993 0.989 0.982 0.972 0.957 0.934 0.899 0.848 0.779 0.690 0.584 0.470 0.359 0.261 0.182 0.123 0.081 0.053 0.034 0.022 0.014 0.009 0.006 0.004 0.002 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
alpha 5 H5 B
alpha 6 H6 B
Vol
pH
0.000 2.157 4.096 5.754 7.077 8.061 8.749 9.210 9.508 9.697 9.817 9.894 9.944 9.982 10.014 10.050 10.098 10.170 10.282 10.457 10.730 11.144 11.748 12.577 13.626 14.824 16.044 17.146 18.041 18.706 19.169 19.478 19.677 19.804 19.886 19.941 19.982 20.018 20.059 20.115 20.200
1.806 2.020 2.235 2.449 2.664 2.878 3.093 3.307 3.522 3.736 3.951 4.165 4.380 4.594 4.809 5.023 5.238 5.452 5.667 5.881 6.096 6.310 6.525 6.739 6.954 7.168 7.383 7.598 7.812 8.027 8.241 8.456 8.670 8.885 9.099 9.314 9.528 9.743 9.957 10.172 10.386
0.909 0.941 0.962 0.975 0.984 0.989 0.993 0.994 0.995 0.994 0.992 0.988 0.982 0.972 0.957 0.934 0.899 0.849 0.780 0.691 0.585 0.471 0.360 0.262 0.183 0.124 0.082 0.053 0.034 0.022
0.091 0.059 0.038 0.024 0.016 0.010 0.006 0.004 0.002 0.002 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
20.333 20.548 20.896 21.459 22.365 23.818 26.155 29.983 36.644 50.000
10.601 10.815 11.030 11.244 11.459 11.673 11.888 12.102 12.317 12.531
ptions of the A8 slider
mulated titration curve
ration curve under Evaluation
ration curve under Regression titration curve
olar fraction of each species during titration
h 2.687 2.573 2.450 2.333 2.234 2.157 2.102 2.065 2.040 2.025 2.015 2.009 2.004 2.001 1.998 1.995 1.990 1.983 1.972 1.954 1.927 1.886 1.825 1.742 1.637 1.518 1.396 1.285 1.196 1.129 1.083 1.052 1.032 1.020 1.012 1.007 1.003 1.000 0.998 0.994 0.990
alpha 0
alpha 1
B
HB 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.001 0.002 0.004 0.007 0.011
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.002 0.004 0.007 0.011 0.018 0.029 0.046 0.073 0.114 0.175 0.258 0.363 0.482 0.604 0.715 0.804 0.870 0.917 0.947 0.967 0.979 0.987 0.991 0.994 0.995 0.994 0.992 0.989
alpha 2 H2B 0.313 0.427 0.550 0.667 0.766 0.843 0.898 0.935 0.959 0.975 0.984 0.990 0.993 0.994 0.994 0.992 0.988 0.982 0.971 0.954 0.927 0.885 0.825 0.742 0.637 0.518 0.396 0.285 0.196 0.129 0.083 0.052 0.033 0.020 0.012 0.008 0.005 0.003 0.002 0.001 0.001
alpha 3 alpha 4 H3B H4B 0.687 0.573 0.450 0.333 0.234 0.157 0.102 0.065 0.041 0.025 0.015 0.010 0.006 0.004 0.002 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
alpha 5 H5 B
alpha 6 H6B
0.983 0.972 0.955 0.927 0.886 0.826 0.744 0.639 0.519 0.397
0.017 0.028 0.046 0.073 0.114 0.174 0.256 0.361 0.481 0.603
0.982 0.971 0.954 0.927 0.886 0.826 0.744 0.639 0.519 0.397
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
logarithm of molar fraction of each species as a funciton of pH scaling
scaling
pH/14
n*pH/14
0.129 0.144 0.160 0.175 0.190 0.206 0.221 0.236 0.252 0.267 0.282 0.298 0.313 0.328 0.343 0.359 0.374 0.389 0.405 0.420 0.435 0.451 0.466 0.481 0.497 0.512 0.527 0.543 0.558 0.573 0.589 0.604 0.619 0.635 0.650 0.665 0.681 0.696 0.711 0.727 0.742
0.387 0.433 0.479 0.525 0.571 0.617 0.663 0.709 0.755 0.801 0.847 0.893 0.939 0.985 1.030 1.076 1.122 1.168 1.214 1.260 1.306 1.352 1.398 1.444 1.490 1.536 1.582 1.628 1.674 1.720 1.766 1.812 1.858 1.904 1.950 1.996 2.042 2.088 2.134 2.180 2.226
log alpha 0
[H] 0.000 0.200 0.400 0.600 0.800 1.000 1.200 1.400 1.600 1.800 2.000 2.200 2.400 2.600 2.800 3.000 3.200 3.400 3.600 3.800 4.000 4.200 4.400 4.600 4.800 5.000 5.200 5.400 5.600 5.800 6.000 6.200 6.400 6.600 6.800 7.000 7.200 7.400 7.600 7.800 8.000
[OH] 14.000 13.800 13.600 13.400 13.200 13.000 12.800 12.600 12.400 12.200 12.000 11.800 11.600 11.400 11.200 11.000 10.800 10.600 10.400 10.200 10.000 9.800 9.600 9.400 9.200 9.000 8.800 8.600 8.400 8.200 8.000 7.800 7.600 7.400 7.200 7.000 6.800 6.600 6.400 6.200 6.000
log alpha 1 log alpha 2 log alpha 3 B HB H2B H3B -21.700 -9.350 -2.151 -0.003 -21.102 -8.952 -1.953 -0.005 -20.505 -8.555 -1.756 -0.008 -19.909 -8.159 -1.560 -0.012 -19.316 -7.766 -1.367 -0.019 -18.727 -7.377 -1.178 -0.030 -18.143 -6.993 -0.994 -0.046 -17.568 -6.618 -0.819 -0.071 -17.005 -6.255 -0.656 -0.108 -16.458 -5.908 -0.509 -0.161 -15.930 -5.580 -0.381 -0.233 -15.425 -5.275 -0.276 -0.328 -14.942 -4.992 -0.193 -0.445 -14.480 -4.730 -0.131 -0.583 -14.036 -4.486 -0.087 -0.739 -13.606 -4.256 -0.057 -0.909 -13.186 -4.036 -0.037 -1.089 -12.773 -3.823 -0.024 -1.276 -12.364 -3.614 -0.015 -1.467 -11.959 -3.409 -0.010 -1.662 -11.555 -3.205 -0.006 -1.858 -11.153 -3.003 -0.004 -2.056 -10.752 -2.802 -0.003 -2.255 -10.352 -2.602 -0.003 -2.455 -9.952 -2.402 -0.003 -2.655 -9.552 -2.202 -0.003 -2.855 -9.154 -2.004 -0.005 -3.057 -8.756 -1.806 -0.007 -3.259 -8.360 -1.610 -0.011 -3.463 -7.966 -1.416 -0.017 -3.669 -7.576 -1.226 -0.027 -3.879 -7.190 -1.041 -0.042 -4.093 -6.813 -0.863 -0.064 -4.316 -6.446 -0.697 -0.098 -4.550 -6.095 -0.545 -0.146 -4.798 -5.762 -0.412 -0.213 -5.065 -5.450 -0.301 -0.302 -5.353 -5.162 -0.212 -0.413 -5.665 -4.895 -0.145 -0.546 -5.998 -4.647 -0.097 -0.698 -6.350 -4.414 -0.064 -0.865 -6.717
0.757 0.773 0.788 0.803 0.818 0.834 0.849 0.864 0.880 0.895
2.272 2.318 2.363 2.409 2.455 2.501 2.547 2.593 2.639 2.685
8.200 8.400 8.600 8.800 9.000 9.200 9.400 9.600 9.800 10.000 10.200 10.400 10.600 10.800 11.000 11.200 11.400 11.600 11.800 12.000 12.200 12.400 12.600 12.800 13.000 13.200 13.400 13.600 13.800 14.000
5.800 5.600 5.400 5.200 5.000 4.800 4.600 4.400 4.200 4.000 3.800 3.600 3.400 3.200 3.000 2.800 2.600 2.400 2.200 2.000 1.800 1.600 1.400 1.200 1.000 0.800 0.600 0.400 0.200 0.000
-4.191 -3.977 -3.767 -3.561 -3.357 -3.155 -2.953 -2.752 -2.552 -2.353 -2.153 -1.955 -1.758 -1.562 -1.369 -1.180 -0.996 -0.821 -0.658 -0.510 -0.382 -0.277 -0.194 -0.132 -0.088 -0.057 -0.037 -0.024 -0.015 -0.010
-0.041 -0.027 -0.017 -0.011 -0.007 -0.005 -0.003 -0.002 -0.002 -0.003 -0.003 -0.005 -0.008 -0.012 -0.019 -0.030 -0.046 -0.071 -0.108 -0.160 -0.232 -0.327 -0.444 -0.582 -0.738 -0.907 -1.087 -1.274 -1.465 -1.660
-1.042 -1.228 -1.418 -1.612 -1.808 -2.006 -2.204 -2.403 -2.603 -2.804 -3.004 -3.206 -3.409 -3.613 -3.820 -4.031 -4.247 -4.472 -4.709 -4.961 -5.233 -5.528 -5.845 -6.183 -6.539 -6.908 -7.288 -7.675 -8.066 -8.461
-7.094 -7.480 -7.870 -8.264 -8.660 -9.058 -9.456 -9.855 -10.255 -10.656 -11.056 -11.458 -11.861 -12.265 -12.672 -13.083 -13.499 -13.924 -14.361 -14.813 -15.285 -15.780 -16.297 -16.835 -17.391 -17.960 -18.540 -19.127 -19.718 -20.312
on of pH
logarithm of molar fraction of each species during titration log alpha 4log alpha 5log alpha 6 H4 B H5B H6B
same
Vol
same
pH
log alpha 0
log alpha 1 log alpha 2 B HB H2 B -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 -1.969 -0.005 -3.192
-1.757 -1.548 -1.341 -1.139 -0.944 -0.760 -0.591 -0.442 -0.318 -0.220
-0.008 -0.013 -0.020 -0.033 -0.052 -0.083 -0.129 -0.195 -0.285 -0.401
-3.409 -3.629 -3.851 -4.078 -4.312 -4.557 -4.817 -5.098 -5.402 -5.733
ach species during titration log alpha 3 log alpha 4log alpha 5log alpha 6 H3B H4B H5B H6 B -0.163 -0.242 -0.347 -0.477 -0.632 -0.805 -0.992 -1.189 -1.392 -1.600 -1.810 -2.022 -2.235 -2.449 -2.664 -2.879 -3.095 -3.312 -3.532 -3.754 -3.981 -4.215 -4.460 -4.721 -5.002 -5.307 -5.638 -5.994 -6.372 -6.766 -7.173 -7.587 -8.008 -8.431 -8.857 -9.284 -9.712 -10.140 -10.570 -10.999 -11.430
scaling
pH (-8 a 0) -6.968 -6.845 -6.723 -6.600 -6.478 -6.355 -6.233 -6.110 -5.987 -5.865 -5.742 -5.620 -5.497 -5.375 -5.252 -5.129 -5.007 -4.884 -4.762 -4.639 -4.517 -4.394 -4.271 -4.149 -4.026 -3.904 -3.781 -3.659 -3.536 -3.413 -3.291 -3.168 -3.046 -2.923 -2.801 -2.678 -2.555 -2.433 -2.310 -2.188 -2.065
-11.862 -12.296 -12.732 -13.174 -13.622 -14.082 -14.557 -15.052 -15.571 -16.116
-1.943 -1.820 -1.697 -1.575 -1.452 -1.330 -1.207 -1.085 -0.962 -0.839
Evaluation of Real and Simulated Titration Data by Derivatives w Interpolation and smoothing by cubic splines
Degree of smoothing
90
(0 to 100%)
0.000 2.499 4.618 6.278 7.499 8.355 8.934 9.318 9.569 9.734 9.844 9.922 9.984 10.042 10.108 10.198 10.328 10.525 10.825 11.278 11.953 12.926 14.267 16.007 18.090 20.362 22.596 24.584 26.199 27.418 28.288 28.885 29.284 29.547 29.720 29.836 29.918 29.983 30.045 30.116 30.212 30.354 30.570 30.905 31.427 32.239
pH 2.265 2.386 2.664 2.784 3.059 3.302 3.437 3.552 3.823 3.891 4.301 4.118 4.422 4.841 5.186 5.192 5.380 5.567 5.768 6.083 6.222 6.444 6.617 6.828 6.995 7.224 7.537 7.631 7.783 7.983 8.285 8.406 8.629 8.798 9.096 9.085 9.400 9.451 9.812 10.285 10.295 10.522 10.628 10.915 11.085 11.226
Interp. Vol. Fitted pH 0.0000 0.5051 1.0101 1.5152 2.0202 2.5253 3.0303 3.5354 4.0404 4.5455 5.0505 5.5556 6.0606 6.5657 7.0707 7.5758 8.0808 8.5859 9.0909 9.5960 10.1010 10.6061 11.1111 11.6162 12.1212 12.6263 13.1313 13.6364 14.1414 14.6465 15.1515 15.6566 16.1616 16.6667 17.1717 17.6768 18.1818 18.6869 19.1919 19.6970 20.2020 20.7071 21.2121 21.7172 22.2222 22.7273
2.2628 2.2781 2.2963 2.3202 2.3529 2.3973 2.4542 2.5182 2.5824 2.6399 2.6858 2.7280 2.7792 2.8514 2.9426 3.0391 3.1369 3.2590 3.4881 3.9810 4.8038 5.5487 5.9890 6.2152 6.3331 6.4154 6.4827 6.5453 6.6063 6.6678 6.7287 6.7864 6.8383 6.8835 6.9244 6.9636 7.0038 7.0472 7.0952 7.1489 7.2097 7.2784 7.3516 7.4231 7.4869 7.5369
dpH/dV
d2pH/dV2
0.0293 0.0321 0.0408 0.0552 0.0753 0.1011 0.1220 0.1292 0.1227 0.1026 0.0830 0.0883 0.1188 0.1660 0.1904 0.1879 0.2075 0.3024 0.6572 1.3338 1.7494 1.1537 0.6246 0.3059 0.1884 0.1428 0.1273 0.1216 0.1208 0.1221 0.1183 0.1093 0.0955 0.0844 0.0785 0.0778 0.0822 0.0900 0.1003 0.1130 0.1282 0.1424 0.1452 0.1360 0.1146 0.0821
0.0000 0.0057 0.0114 0.0171 0.0228 0.0275 0.0139 0.0004 -0.0132 -0.0268 -0.0073 0.0177 0.0427 0.0379 0.0104 -0.0054 0.0441 0.2027 0.5194 0.7416 -0.3086 -0.6306 -0.4195 -0.2111 -0.0611 -0.0291 -0.0082 -0.0032 0.0017 -0.0010 -0.0063 -0.0115 -0.0136 -0.0084 -0.0033 0.0019 0.0065 0.0090 0.0114 0.0138 0.0162 0.0088 -0.0032 -0.0151 -0.0271 -0.0324
12.500 12.000 11.500 11.000 10.500 10.000 9.500 9.000 8.500 8.000 7.500 7.000 6.500 6.000 5.500 5.000 4.500 4.000 3.500 3.000 2.500 2.000 0.000
100
5.000
10.000
15.000
1.80 1.60 1.40 1.20 1.00 0.80
dpH/dV
Volume
pH
Interpolated points
0.60 0.40 0.20 0.00 -0.20 -0.40 -0.60 -0.80 0.0000
5.0000
10.0000
15.0000
20
Assisted calculation of conce Vol. of titrand (sample) Sample Water
33.495 35.422 38.365 42.878 50.000
11.385 11.677 11.805 12.007 12.224
23.2323 23.7374 24.2424 24.7475 25.2525 25.7576 26.2626 26.7677 27.2727 27.7778 28.2828 28.7879 29.2929 29.7980 30.3030 30.8081 31.3131 31.8182 32.3232 32.8283 33.3333 33.8384 34.3434 34.8485 35.3535 35.8586 36.3636 36.8687 37.3737 37.8788 38.3838 38.8889 39.3939 39.8990 40.4040 40.9091 41.4141 41.9192 42.4242 42.9293 43.4343 43.9394 44.4444 44.9495 45.4545 45.9596 46.4646 46.9697 47.4747 47.9798 48.4848 48.9899 49.4949 50.0000
7.5713 7.5963 7.6191 7.6466 7.6838 7.7317 7.7911 7.8629 7.9482 8.0485 8.1704 8.3443 8.6892 9.3414 10.2021 10.8020 11.1038 11.2345 11.2920 11.3363 11.3843 11.4454 11.5175 11.5913 11.6575 11.7080 11.7434 11.7675 11.7841 11.7969 11.8096 11.8252 11.8438 11.8648 11.8877 11.9118 11.9365 11.9614 11.9858 12.0091 12.0309 12.0513 12.0704 12.0882 12.1049 12.1206 12.1355 12.1495 12.1629 12.1757 12.1881 12.2001 12.2119 12.2236
0.0564 0.0449 0.0475 0.0635 0.0839 0.1060 0.1296 0.1552 0.1829 0.2170 0.2689 0.4662 0.9508 1.6279 1.5367 0.8563 0.3852 0.1605 0.0909 0.0880 0.1056 0.1349 0.1475 0.1416 0.1172 0.0838 0.0577 0.0390 0.0278 0.0240 0.0276 0.0341 0.0394 0.0436 0.0466 0.0485 0.0493 0.0489 0.0474 0.0448 0.0418 0.0390 0.0365 0.0342 0.0321 0.0302 0.0285 0.0271 0.0259 0.0249 0.0241 0.0236 0.0232 0.0231
-0.0184 -0.0044 0.0095 0.0195 0.0210 0.0226 0.0242 0.0264 0.0285 0.0422 0.0606 0.3326 0.6294 0.5750 -0.6649 -0.5952 -0.3252 -0.1431 -0.0132 0.0073 0.0277 0.0217 0.0034 -0.0150 -0.0334 -0.0295 -0.0222 -0.0148 -0.0075 -0.0001 0.0070 0.0058 0.0047 0.0036 0.0024 0.0013 0.0002 -0.0009 -0.0021 -0.0031 -0.0028 -0.0026 -0.0024 -0.0022 -0.0020 -0.0017 -0.0015 -0.0013 -0.0011 -0.0009 -0.0007 -0.0004 -0.0002 0.0000
20
0 Vol. Inflection 1ª 10.02 2ª 30.02 3ª 4ª 5ª 6ª 7ª 8ª 9ª 10ª
Results of the Example: 0,0501 mol/L H3PO4 and Remember: half of the dete
Data by Derivatives with Interpolation Fitting range (zoom) Initial volume
Color coding
Inflection auto-finder
Volume
dpH/dV
Maximum
10.02
1.78
0.000
Final volume 50.000
Minimum
D o
n o t
c h a n g e
Change criteriously Fill out, change or leave blank
Column B Column D
Titration with 0.100 mol/L NaOH of 20 mL of sample containing 0.05 mol/L H3PO4 and 0.05 mol/L NaH2PO4 with simulated dispersion (sVol=0.05 mL and spH=0.05) 5.000
5.0000
10.000
15.000
20.000
25.000
30.000
35.000
40.000
45.000
50.000
Volume (mL)
Column E Column F
10.0000
15.0000
20.0000
25.0000
30.0000
35.0000
40.0000
45.0000
50.0000
Volume (mL)
ssisted calculation of concentrations (optional) of titrand (sample) Concentration of Total titrant (mol/L)
How to change the axis of a curve How to copy/paste a curve Data ID on curves
20 n (mols) 0 0
0.1 delta n 0 0
[species] 0.05 0.1
Results of the Example: 0,0501 mol/L H3PO4 and 0,0499 mol/L NaH2PO4 Remember: half of the determined H2PO4- comes from the H3PO4
t
c h a n g e criteriously
nge or leave blank
Titration Data Analysis - Multiple Regression
Fitted total concentrations of all forms of each base (in blue) and equilibrium conc. at the initial pH (in m Titrand Species
Citric acid
Phosphoric acid
Ascorbic acid
Acetic acid
Ammonia
[H5B] [H6B]
0 0 0 0.03 0 0 0
0 0 0 0 0 0 0
0 0 0.03 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
Σ[HiB]
0.04
0
0.03
0
0
Σ[H] bound max. free H
0.11 0
0 0
0.06 0
0 0
0 0
Titrant
Strong ACID
Strong BASE
Carbonic ac.
[B] [HB] [H2B] [H3B] [H4B]
0.1
[B] [HB]
Vol. Tittrand (mL) Sample
Water
20
0
ΣΣ
[H2B] Σ[ΗιΒ]
0
0.1
0
0.1
Σ[H]
0
0
0
0
ΣΣ[ΗιΒ] ΣΣ [H]
Titration with 0.100 mol/L NaOH of 20.0 mL of a mixture of 0.040 mol/L citric acid + 0.030 mol/L ascorbic acid (sVol=0.02; spH=0.02) 13.00 12.00 11.00 10.00
pH
9.00 8.00 7.00 6.00 5.00 4.00 3.00 2.00 0.0
2.5
5.0
7.5
10.0 12.5 15.0 17.5 20.0 22.5 25.0 27.5 30.0 32.5 35.0 37.5 40.0 4 Titrant volume (mL)
4.00 3.00 2.00 0.0
2.5
5.0
7.5
10.0 12.5 15.0 17.5 20.0 22.5 25.0 27.5 30.0 32.5 35.0 37.5 40.0 4 Titrant volume (mL)
Vad (mL) 0.000 0.897 1.864 2.961 4.198 5.548 6.970 8.440 9.958 11.528 13.142 14.769 16.357 17.845 19.182 20.352 21.384 22.343 23.297 24.292 25.326 26.348 27.280 28.063 28.670 29.112 29.419 29.625 29.761 29.849 29.906 29.944 29.969 29.988 30.004 30.021 30.043 30.073 30.120 30.192 30.304 30.479 30.749 31.161 31.777 32.681 33.983 35.846 38.567
simul. "pH" or measured pH
"pH" fitted
[H] mol/L
delta^2
|CHRNL-Chcalc|
2.2808 2.4714 2.6625 2.8606 3.0950 3.2735 3.4831 3.6744 3.8778 4.0878 4.2595 4.4838 4.6824 4.8894 5.0960 5.2953 5.5012 5.6876 5.8781 6.0934 6.3069 6.4902 6.6985 6.8921 7.0866 7.3027 7.5183 7.7039 7.9083 8.1150 8.2506 8.5723 8.6735 8.9492 9.1846 9.2019 9.5546 9.7397 9.9213 10.1181 10.3403 10.5265 10.7167 10.9218 11.1236 11.3351 11.5157 11.7421 11.9191
2.2699 2.4715 2.6733 2.8750 3.0766 3.2779 3.4790 3.6798 3.8803 4.0807 4.2811 4.4816 4.6823 4.8829 5.0835 5.2841 5.4851 5.6867 5.8889 6.0913 6.2936 6.4957 6.6975 6.8993 7.1010 7.3027 7.5045 7.7066 7.9090 8.1121 8.3161 8.5212 8.7271 8.9322 9.1337 9.3312 9.5273 9.7241 9.9221 10.1213 10.3212 10.5216 10.7223 10.9232 11.1243 11.3254 11.5268 11.7283 11.9302
5.24E-03 3.38E-03 2.18E-03 1.38E-03 8.04E-04 5.33E-04 3.29E-04 2.12E-04 1.32E-04 8.17E-05 5.50E-05 3.28E-05 2.08E-05 1.29E-05 8.02E-06 5.07E-06 3.15E-06 2.05E-06 1.32E-06 8.06E-07 4.93E-07 3.23E-07 2.00E-07 1.28E-07 8.19E-08 4.98E-08 3.03E-08 1.98E-08 1.24E-08 7.67E-09 5.62E-09 2.68E-09 2.12E-09 1.12E-09 6.54E-10 6.28E-10 2.79E-10 1.82E-10 1.20E-10 7.62E-11 4.57E-11 2.97E-11 1.92E-11 1.20E-11 7.52E-12 4.62E-12 3.05E-12 1.81E-12 1.20E-12
6.440E-08 8.885E-12 6.589E-08 1.352E-07 2.472E-07 1.431E-08 1.222E-08 1.968E-08 3.935E-09 3.272E-08 2.799E-07 2.585E-09 1.102E-11 1.456E-08 3.942E-08 2.260E-08 3.569E-08 9.438E-11 1.420E-08 5.686E-10 2.263E-08 3.408E-09 7.277E-11 2.662E-09 5.963E-09 5.642E-15 1.175E-09 2.058E-11 6.090E-13 3.970E-12 9.866E-10 2.069E-10 1.335E-10 7.869E-12 6.829E-11 5.219E-10 5.161E-11 3.582E-11 2.200E-13 7.931E-12 7.237E-10 1.117E-10 3.220E-10 4.864E-11 1.929E-11 9.528E-09 2.291E-08 6.786E-08 7.917E-08
2.538E-04 2.981E-06 2.567E-04 3.677E-04 4.972E-04 1.196E-04 1.105E-04 1.403E-04 6.273E-05 1.809E-04 5.291E-04 5.084E-05 3.319E-06 1.207E-04 1.985E-04 1.503E-04 1.889E-04 9.715E-06 1.191E-04 2.385E-05 1.504E-04 5.838E-05 8.530E-06 5.160E-05 7.722E-05 7.511E-08 3.428E-05 4.537E-06 7.804E-07 1.992E-06 3.141E-05 1.438E-05 1.155E-05 2.805E-06 8.263E-06 2.285E-05 7.184E-06 5.985E-06 4.691E-07 2.816E-06 2.690E-05 1.057E-05 1.794E-05 6.975E-06 4.392E-06 9.761E-05 1.514E-04 2.605E-04 2.814E-04
42.781 50.000
12.1346 12.3300
12.1324 12.3347
7.34E-13 4.68E-13 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00 1.00E+00
6.367E-09 6.234E-08
7.979E-05 2.497E-04
pKas of the acids and bases in the sol
read important remarks and instructions
onc. at the initial pH (in mol/L)
Citric acid 62
HCl
Carbonic acid
Acid / Base
Citric acid
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0
Charge of B pKa1 pKa2 pKa3 pKa4 pKa5 pKa6
-3 3.128 4.761 6.396
0 0 0
Tittrand (mL) Total 20.00
Phosphoric acid
ΣΣ 7.033E-02 1.750E-01 5.442E-03
ΣΣ[bases] ΣΣ[Η] bound ΣΣ[H] max.free H+ (negative results are possible)
5.027E-05
"Extra" H+ from non-fitted HiB (e.g., a strong acid), if any.
[H]=10^-p[H] [OH]=Kw/[H]
5.238E-03 1.922E-12
2.281
initial "pH" initial "pOH"
initial CHcalc
1.803E-01
CHRNL
1.805E-01
<---Fit with Solver: CHRNL + concentrations (line 11, in blue)
Σ(CHRNL-CHcalc)2
1.293E-06
<--- Minimize with Solver
Σ|CHRNL-CHcalc|
5.069E-03
11.716
Alternatively, minimize with Solver (instead of I19)
Residues (CH,RNL - CH,calc)
mL
CHRNL-CHcalc
5.0E-04 2.5E-04 0.0E+00 -2.5E-04 -5.0E-04 -7.5E-04 0.0
5.0
10.0
15.0
20.0
25.0
30.0
35.0
40.0
4
Titrant volume (mL) Residues (pH - pHRNL) To update click Overlay curve (B20)
pHRNL-pH
5.0E-02
32.5 35.0 37.5 40.0 42.5 45.0 47.5 50.0
-3.5E-17 -5.0E-02 -1.0E-01 -1.5E-01 0.0
5.0
10.0
15.0
20.0
25.0
30.0
Titrant volume (mL)
35.0
40.0
4
pH
-5.0E-02
32.5 35.0 37.5 40.0 42.5 45.0 47.5 50.0
-1.0E-01 -1.5E-01 0.0
5.0
10.0
15.0
20.0
25.0
30.0
35.0
40.0
4
Titrant volume (mL)
Ready for 100 real or simulated data points; to expand range to 160, copy all columns from line 141 dow CHRNL-CHcalc mol/L
CHRNL mol/l
CHcalc mol/L
Dill. Titrant
Dil Titrand
2.538E-04 -2.981E-06 -2.567E-04 -3.677E-04 4.972E-04 -1.196E-04 1.105E-04 -1.403E-04 -6.273E-05 1.809E-04 -5.291E-04 5.084E-05 3.319E-06 1.207E-04 1.985E-04 1.503E-04 1.889E-04 9.715E-06 -1.191E-04 2.385E-05 1.504E-04 -5.838E-05 8.530E-06 -5.160E-05 -7.722E-05 7.511E-08 3.428E-05 -4.537E-06 -7.804E-07 1.992E-06 -3.141E-05 1.438E-05 -1.155E-05 2.805E-06 8.263E-06 -2.285E-05 7.184E-06 5.985E-06 -4.691E-07 -2.816E-06 2.690E-05 1.057E-05 -1.794E-05 -6.975E-06 -4.392E-06 9.761E-05 -1.514E-04 2.605E-04 -2.814E-04
1.81E-01 1.73E-01 1.65E-01 1.57E-01 1.49E-01 1.41E-01 1.34E-01 1.27E-01 1.21E-01 1.15E-01 1.09E-01 1.04E-01 9.93E-02 9.54E-02 9.21E-02 8.95E-02 8.72E-02 8.53E-02 8.34E-02 8.15E-02 7.97E-02 7.79E-02 7.64E-02 7.51E-02 7.42E-02 7.35E-02 7.31E-02 7.28E-02 7.26E-02 7.24E-02 7.23E-02 7.23E-02 7.23E-02 7.22E-02 7.22E-02 7.22E-02 7.21E-02 7.21E-02 7.20E-02 7.19E-02 7.18E-02 7.15E-02 7.11E-02 7.06E-02 6.97E-02 6.85E-02 6.69E-02 6.46E-02 6.16E-02
1.80E-01 1.73E-01 1.65E-01 1.58E-01 1.49E-01 1.41E-01 1.34E-01 1.27E-01 1.21E-01 1.14E-01 1.09E-01 1.04E-01 9.93E-02 9.53E-02 9.19E-02 8.93E-02 8.71E-02 8.53E-02 8.35E-02 8.15E-02 7.95E-02 7.80E-02 7.64E-02 7.52E-02 7.43E-02 7.35E-02 7.30E-02 7.28E-02 7.26E-02 7.24E-02 7.24E-02 7.23E-02 7.23E-02 7.22E-02 7.22E-02 7.22E-02 7.21E-02 7.21E-02 7.20E-02 7.19E-02 7.17E-02 7.15E-02 7.12E-02 7.06E-02 6.97E-02 6.84E-02 6.70E-02 6.44E-02 6.19E-02
0.0000 0.0429 0.0853 0.1289 0.1735 0.2172 0.2584 0.2968 0.3324 0.3656 0.3965 0.4248 0.4499 0.4715 0.4896 0.5044 0.5167 0.5277 0.5381 0.5485 0.5588 0.5685 0.5770 0.5839 0.5891 0.5928 0.5953 0.5970 0.5981 0.5988 0.5992 0.5995 0.5998 0.5999 0.6000 0.6002 0.6003 0.6006 0.6010 0.6015 0.6024 0.6038 0.6059 0.6091 0.6137 0.6204 0.6295 0.6419 0.6585
1.0000 0.9571 0.9147 0.8711 0.8265 0.7828 0.7416 0.7032 0.6676 0.6344 0.6035 0.5752 0.5501 0.5285 0.5104 0.4956 0.4833 0.4723 0.4619 0.4515 0.4412 0.4315 0.4230 0.4161 0.4109 0.4072 0.4047 0.4030 0.4019 0.4012 0.4008 0.4005 0.4002 0.4001 0.4000 0.3998 0.3997 0.3994 0.3990 0.3985 0.3976 0.3962 0.3941 0.3909 0.3863 0.3796 0.3705 0.3581 0.3415
7.979E-05 -2.497E-04
5.75E-02 5.16E-02 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01
5.74E-02 5.18E-02 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00 1.18E+00
0.6814 0.7143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.3186 0.2857 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
of the acids and bases in the solution Phosphoric 8 acid
cid
Click on K2 to Q2; select acids/bases; click on J2; other options, read M1
Ascorbic31 acid
Acetic acid 1
Acetic acid
Ammonia
HCl
-3 2.148 7.199 12.350
-2 4.100 11.790
-1 4.757
0 9.244
-1 -7.000
Correction of the pH sensor calibration 7.0000 intersection (may be fitted) 1.0000 slope (fittable, read comment)
+ concentrations (line 11, in blue) + optionally, pKas
ith Solver (instead of I19)
CH,RNL - CH,calc)
25.0
30.0
35.0
40.0
45.0
50.0
45.0
50.0
Titrant volume (mL)
o update click Overlay curve (B20)
20.0
25.0
6
Ascorbic acid
HiB (e.g., a strong acid), if any.
20.0
HCl
Phosphoric acid
ve results are possible)
L
Ammonia2
30.0
Titrant volume (mL)
35.0
40.0
Carbonic acid
20.0
25.0
30.0
35.0
40.0
45.0
50.0
Titrant volume (mL)
60, 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 2.8176 2.7414 2.6420 2.5034 2.3906 2.2600 2.1478 2.0353 1.9209 1.8233 1.6851 1.5535 1.4131 1.2782 1.1579 1.0428 0.9417 0.8356 0.7077 0.5735 0.4588 0.3390 0.2450 0.1708 0.1109 0.0704 0.0470 0.0299 0.0188 0.0138 0.0066 0.0053 0.0028 0.0016 0.0016 0.0007 0.0005 0.0003 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.4241 2.3220 2.2342 2.1623 2.1014 2.0696 2.0440 2.0286 2.0178 2.0106 2.0065 2.0027 1.9999 1.9969 1.9933 1.9884 1.9808 1.9704 1.9546 1.9274 1.8864 1.8365 1.7600 1.6697 1.5644 1.4406 1.3240 1.2382 1.1633 1.1082 1.0815 1.0404 1.0322 1.0171 1.0095 1.0091 1.0028 1.0004 0.9982 0.9954 0.9910 0.9857 0.9776 0.9642 0.9441 0.9120 0.8723 0.8022 0.7295
1.9851 1.9770 1.9648 1.9455 1.9100 1.8702 1.8054 1.7271 1.6252 1.5070 1.4092 1.2924 1.2073 1.1397 1.0917 1.0600 1.0382 1.0252 1.0164 1.0100 1.0062 1.0041 1.0025 1.0016 1.0010 1.0006 1.0003 1.0002 1.0000 0.9999 0.9998 0.9994 0.9993 0.9986 0.9975 0.9974 0.9942 0.9912 0.9867 0.9792 0.9657 0.9483 0.9221 0.8807 0.8226 0.7403 0.6529 0.5275 0.4262
0.9967 0.9948 0.9920 0.9875 0.9787 0.9682 0.9495 0.9236 0.8833 0.8236 0.7587 0.6523 0.5428 0.4244 0.3142 0.2245 0.1527 0.1050 0.0703 0.0441 0.0274 0.0182 0.0113 0.0073 0.0047 0.0028 0.0017 0.0011 0.0007 0.0004 0.0003 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9997 0.9996 0.9993 0.9988 0.9982 0.9972 0.9956 0.9931 0.9887 0.9815 0.9720 0.9559 0.9308 0.9078 0.8244 0.7881 0.6635 0.5341 0.5242 0.3285 0.2421 0.1737 0.1179 0.0742 0.0496 0.0326 0.0206 0.0130 0.0080 0.0053 0.0032 0.0021
0.0000 0.0000 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993 2.9993
0.6215 0.5115 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929 2.9929
0.3114 0.2239 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999
0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0013 0.0008 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Overall protonation constants = βp = ΠKp
k on J2; other options, read M1 Titrant
Carbonic3acid
Titrand
Carbonic acid
Strong ACID
Strong BASE
Carbonic ac.
Acid / Base
Citric acid
-2 6.352 10.329
-1 -6
-1 15.745
-2 6.35 10.33
Charge of B
-3 2.489E+06 1.435E+11 1.928E+14 10E-10 10E-10 10E-10
pKw 13.9970
Color coding D o n o t c h a n g e Change criteriously Fill out, change or leave blank
βp1 βp2 βp3 βp4 βp5 βp6
h6
h7
h1 titrant
h2 titrant
h3 titrant
pH - pHRNL
HCl
Carbonic acid
Strong ACID
Strong BASE
Carbonic ac.
-5.26E-02
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.9999 1.9999 1.9998 1.9997 1.9994 1.9992 1.9986 1.9979 1.9967 1.9946 1.9920 1.9866 1.9790 1.9667 1.9475 1.9193 1.8764 1.8220 1.7486 1.6446 1.5259 1.4210 1.3103 1.2234 1.1550 1.0998 1.0623 1.0402 1.0232 1.0109 1.0042 0.9888 0.9831 0.9625 0.9345 0.9320 0.8567 0.7956 0.7191 0.6192 0.4936 0.3883 0.2906 0.2035 0.1383 0.0898 0.0611 0.0372 0.0251
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999
1.9999 1.9999 1.9998 1.9997 1.9994 1.9992 1.9986 1.9979 1.9967 1.9946 1.9920 1.9866 1.9790 1.9667 1.9475 1.9193 1.8764 1.8220 1.7486 1.6446 1.5259 1.4210 1.3103 1.2234 1.1550 1.0998 1.0623 1.0402 1.0232 1.0109 1.0042 0.9888 0.9831 0.9625 0.9345 0.9320 0.8567 0.7956 0.7191 0.6192 0.4936 0.3883 0.2906 0.2035 0.1383 0.0898 0.0611 0.0372 0.0251
0.0109 -0.0001 -0.0108 -0.0144 0.0184 -0.0044 0.0041 -0.0054 -0.0024 0.0072 -0.0216 0.0022 0.0002 0.0065 0.0125 0.0112 0.0160 0.0009 -0.0108 0.0021 0.0133 -0.0055 0.0009 -0.0072 -0.0144 0.0000 0.0138 -0.0027 -0.0007 0.0029 -0.0654 0.0511 -0.0536 0.0171 0.0509 -0.1293 0.0273 0.0156 -0.0008 -0.0032 0.0191 0.0049 -0.0056 -0.0014 -0.0006 0.0097 -0.0111 0.0138 -0.0111
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0154 0.0099 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.9998 0.9996 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0154 0.0099 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
0.0022 -0.0047
otonation constants = βp = ΠKp (calculated by the program) Phosphoric acid
Ascorbic acid
Acetic acid
Ammonia
HCl
Carbonic acid
-3 2.239E+12 3.540E+19 4.977E+21 10E-10 10E-10 10E-10
-2 6.166E+11 7.762E+15 10E-10 10E-10 10E-10 10E-10
-1 5.715E+04 10E-10 10E-10 10E-10 10E-10 10E-10
0 1.754E+09 10E-10 10E-10 10E-10 10E-10 10E-10
-1 1.000E-07 10E-10 10E-10 10E-10 10E-10 10E-10
-2 2.133E+10 4.797E+16 10E-10 10E-10 10E-10 10E-10
Σ
pKas loaded from the Database Titrant
Titrand
Click on J2 to use these pKas in the
Strong ACID
Strong BASE
Carbonic ac.
Acid / Base
Citric acid
Phosphoric acid
-1 1.000E-06 10E-10
-1 5.559E+15 10E-10
-2 2.133E+10 4.797E+16
Charge of B pKa1 = logKpn pKa2 = logKpn-1 pKa3 = logKpn-2 pKa4 = logKpn-3 pKa5 = logKpn-4 pKa6 = logKpn-5
-3 3.128 4.761 6.396
-3 2.148 7.199 12.350
Kw 1.01E-14
ck on J2 to use these pKas in the Regression Ascorbic acid
Acetic acid
Ammonia
HCl
Carbonic acid
-2 4.100 11.790
-1 4.757
0 9.244
-1 -7.000
-2 6.352 10.329
Titration curves and first derivatives overlay Source of data to plot/overlay ✘
Simulador TRUE
dpH/dV FALSE
Analise I FALSE
dpH/dV FALSE
Analise II TRUE
dpH/dV FALSE
✘
dpH/dV FALSE
Analise I c/alisamento TRUE
✘
dpH/dV TRUE
Analise II c/ajuste FALSE
✘
dpH/dV TRUE
Titration curve(s) and/or derivative(s)
pH
✘
Simulador FALSEc/ dispersão
13 12 11 10 9 8 7 6 5 4 3 2 1 0 0.0
5.0
10.0
15.0
20.0
25.0
30.0
Titrant Volume (mL)
Update curve(s) on any change in Simulation, Evaluation or Regression How to change the axis of a curve
Data ID on curves
How to copy/paste a curve
or derivative(s)
.0
30.0
ume (mL)
35.0
40.0
45.0
50.0
Simulation pH 0 1.81 2.16 2.02 4.1 2.23 5.75 2.45 7.08 2.66 8.06 2.88 8.75 3.09 9.21 3.31 9.51 3.52 9.7 3.74 9.82 3.95 9.89 4.17 9.94 4.38 9.98 4.59 10.01 4.81 10.05 5.02 10.1 5.24 10.17 5.45 10.28 5.67 10.46 5.88 10.73 6.1 11.14 6.31 11.75 6.52 12.58 6.74 13.63 6.95 14.82 7.17 16.04 7.38 17.15 7.6 18.04 7.81 18.71 8.03 19.17 8.24 19.48 8.46 19.68 8.67 19.8 8.88 19.89 9.1 19.94 9.31 19.98 9.53 20.02 9.74 20.06 9.96 20.12 10.17 20.2 10.39 20.33 10.6 20.55 10.82
Vol
Vol
dpH/dVol
Simulation with dispersion (random errors) Vol pH Vol dpH/dVol
Vol
20.9 21.46 22.36 23.82 26.15 29.98 36.64 50
11.03 11.24 11.46 11.67 11.89 12.1 12.32 12.53
Evaluation pH
Vol
dpH/dVol
Evaluation with smoothing/interpolation Vol pH Vol dpH/dVol 0 2.26 0.51 2.28 0.25 0.03 1.01 2.3 0.76 0.04 1.52 2.32 1.26 0.05 2.02 2.35 1.77 0.06 2.53 2.4 2.27 0.09 3.03 2.45 2.78 0.11 3.54 2.52 3.28 0.13 4.04 2.58 3.79 0.13 4.55 2.64 4.29 0.11 5.05 2.69 4.8 0.09 5.56 2.73 5.3 0.08 6.06 2.78 5.81 0.1 6.57 2.85 6.31 0.14 7.07 2.94 6.82 0.18 7.58 3.04 7.32 0.19 8.08 3.14 7.83 0.19 8.59 3.26 8.33 0.24 9.09 3.49 8.84 0.45 9.6 3.98 9.34 0.98 10.1 4.8 9.85 1.63 10.61 5.55 10.35 1.47 11.11 5.99 10.86 0.87 11.62 6.22 11.36 0.45 12.12 6.33 11.87 0.23 12.63 6.42 12.37 0.16 13.13 6.48 12.88 0.13 13.64 6.55 13.38 0.12 14.14 6.61 13.89 0.12 14.65 6.67 14.39 0.12 15.15 6.73 14.9 0.12 15.66 6.79 15.4 0.11 16.16 6.84 15.91 0.1 16.67 6.88 16.41 0.09 17.17 6.92 16.92 0.08 17.68 6.96 17.42 0.08 18.18 7 17.93 0.08 18.69 7.05 18.43 0.09 19.19 7.1 18.94 0.09 19.7 7.15 19.44 0.11 20.2 7.21 19.95 0.12 20.71 7.28 20.45 0.14 21.21 7.35 20.96 0.14
Regression raw data pH 0 2.28 0.9 2.47 1.86 2.66 2.96 2.86 4.2 3.09 5.55 3.27 6.97 3.48 8.44 3.67 9.96 3.88 11.53 4.09 13.14 4.26 14.77 4.48 16.36 4.68 17.84 4.89 19.18 5.1 20.35 5.3 21.38 5.5 22.34 5.69 23.3 5.88 24.29 6.09 25.33 6.31 26.35 6.49 27.28 6.7 28.06 6.89 28.67 7.09 29.11 7.3 29.42 7.52 29.63 7.7 29.76 7.91 29.85 8.11 29.91 8.25 29.94 8.57 29.97 8.67 29.99 8.95 30 9.18 30.02 9.2 30.04 9.55 30.07 9.74 30.12 9.92 30.19 10.12 30.3 10.34 30.48 10.53 30.75 10.72
Vol
21.72 22.22 22.73 23.23 23.74 24.24 24.75 25.25 25.76 26.26 26.77 27.27 27.78 28.28 28.79 29.29 29.8 30.3 30.81 31.31 31.82 32.32 32.83 33.33 33.84 34.34 34.85 35.35 35.86 36.36 36.87 37.37 37.88 38.38 38.89 39.39 39.9 40.4 40.91 41.41 41.92 42.42 42.93 43.43 43.94 44.44 44.95 45.45 45.96 46.46 46.97 47.47 47.98 48.48 48.99 49.49
7.42 7.49 7.54 7.57 7.6 7.62 7.65 7.68 7.73 7.79 7.86 7.95 8.05 8.17 8.34 8.69 9.34 10.2 10.8 11.1 11.23 11.29 11.34 11.38 11.45 11.52 11.59 11.66 11.71 11.74 11.77 11.78 11.8 11.81 11.83 11.84 11.86 11.89 11.91 11.94 11.96 11.99 12.01 12.03 12.05 12.07 12.09 12.1 12.12 12.14 12.15 12.16 12.18 12.19 12.2 12.21
21.46 21.97 22.47 22.98 23.48 23.99 24.49 25 25.51 26.01 26.52 27.02 27.53 28.03 28.54 29.04 29.55 30.05 30.56 31.06 31.57 32.07 32.58 33.08 33.59 34.09 34.6 35.1 35.61 36.11 36.62 37.12 37.63 38.13 38.64 39.14 39.65 40.15 40.66 41.16 41.67 42.17 42.68 43.18 43.69 44.19 44.7 45.2 45.71 46.21 46.72 47.22 47.73 48.23 48.74 49.24
0.14 0.13 0.1 0.07 0.05 0.05 0.05 0.07 0.09 0.12 0.14 0.17 0.2 0.24 0.34 0.68 1.29 1.7 1.19 0.6 0.26 0.11 0.09 0.1 0.12 0.14 0.15 0.13 0.1 0.07 0.05 0.03 0.03 0.03 0.03 0.04 0.04 0.05 0.05 0.05 0.05 0.05 0.05 0.04 0.04 0.04 0.04 0.03 0.03 0.03 0.03 0.03 0.03 0.02 0.02 0.02
31.16 31.78 32.68 33.98 35.85 38.57 42.78 50
10.92 11.12 11.34 11.52 11.74 11.92 12.13 12.33
50
12.22
49.75
0.02
Regression raw data Vol
dpH/dVol
Vol
Regression fitted curve pH Vol dpH/dVol 0.45 1.38 2.41 3.58 4.87 6.26 7.71 9.2 10.74 12.33 13.96 15.56 17.1 18.51 19.77 20.87 21.86 22.82 23.79 24.81 25.84 26.81 27.67 28.37 28.89 29.27 29.52 29.69 29.81 29.88 29.93 29.96 29.98 30 30.01 30.03 30.06 30.1 30.16 30.25 30.39 30.61
0.22 0.21 0.18 0.16 0.15 0.14 0.14 0.13 0.13 0.13 0.12 0.13 0.14 0.15 0.17 0.19 0.21 0.21 0.2 0.19 0.2 0.22 0.26 0.33 0.46 0.66 0.99 1.51 2.36 3.67 5.64 8.74 11.62 12.48 11.21 8.45 6.03 4.13 2.73 1.75 1.13 0.74
30.95 31.47 32.23 33.33 34.91 37.21 40.67 46.39
0.49 0.33 0.22 0.15 0.11 0.07 0.05 0.03
Database of dissociation constants of acids / protonation consta
Most constants given in this compilation of ~250 systems – but not all – were obtained at 25º C and
No guarantee is given that the compiled pKas or the calculations made with CurTiPot are correct or accurate. CurTiPo
More systems, e.g., from the sources given next, can be added: a) at the end of the list; b) in alphabetic order by inser 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,
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
Perrin, D. D., Dempsey, B., and Serjeant, E. P., pKa Prediction for Organic Acids and Bases, Chapman & Hall, London
Dawson, R. M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Publica 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.or The module pH_calc estimates γi using the Davies equation:
Ácid or Base
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27
FREQUENTLY Acetic acid Ammonia Carbonic acid Citric acid EDTA HCl Hydroxide ion Phosphoric acid
Charge, fully deprotonated USED -1 0 -2 -3 -4 -1 -1 -3
ALPHABETIC ORDER Acetamide 0 Acetic acid -1 Acetoacetic acid -1 Acrylic acid -1 Adipic acid -2 Alanine -1 Aminobenzene = aniline 0 2-Aminobenzoic acid -1 4-Animobenzoic acid -1 2-Aminobutanoic acid -1 6-Aminohexanoic acid -1 5-Aminopentanoic acid -1 2-Aminophenol -1 b-Alanine -1 Ammonia 0 Aniline 0
pKa1 4.76 9.24 6.35 3.13 0 -7 15.75 2.15
pKa2
pKa3
10.33 4.76 1.5
6.4 2
7.2
12.35
Insert new lines anywere to add more systems; renumber column B 0.63 4.76 3.58 4.25 4.43 5.41 2.35 9.87 4.6 2.11 4.95 2.5 4.87 2.29 9.83 4.37 10.8 4.27 10.77 4.78 9.97 3.55 10.24 9.24 4.63
28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
Arginine Arsenic acid Arsenous acid Ascorbic acid Asparagine Aspartic acid Barbital Barbituric acid Benzenesulfonic acid Benzoic acid Benzylamine 2-Benzylpyridine Betaine Boric acid Butanoic acid 3-Butenoic acid Butylamine sec-Butylamine tert-Butylamine Cadaverine Carbonic acid Catechol Chloroacetic acid 2-Chloroaniline 3-Chloroaniline 4-Chloroaniline 2-Chlorobenzoic acid 3-Chlorobenzoic acid 4-Chlorobenzoic acid 3-Chlorophenol 4-Chlorophenol 2-Chlorophenol Choline Chromic acid Citric acid Codeine Creatinine m-Cresol O-Cresol p-Cresol Cupferron Cyanic acid Cysteine Decylamine 2,4-Diaminobutanoic acid Dichloroacetic acid 2,3-Dichlorophenol Diethylamine Diisopropylamine Dimethylamine Dimethylglyoxime 2,3-Dimethylpyridine 2,4-Dimethylpyridine
-1 -3 -1 -2 -1 -2 0 -1 -1 -1 0 0 -1 -3 -1 -1 0 0 0 0 -2 -2 -1 0 0 0 -1 -1 -1 -1 -1 -1 0 -2 -3 0 0 -1 -1 -1 -1 -1 -2 0 -1 -1 -1 0 0 0 -2 0 0
1.82 2.24 9.22 4.1 2.14 1.99 7.43 4.01 0.7 4.19 9.33 5.13 1.83 9.24 4.83 4.34 10.77 10.56 10.68 10.05 6.35 9.4 2.87 2.65 3.46 4.15 2.92 3.82 3.98 8.85 9.18 8.49 13.9 –0,2 3.13 8.21 4.83 10.01 10.2 10.17 4.16 3.46 1.71 10.64 1.85 1.3 7.46 10.93 11.05 10.77 10.66 6.58 6.99
8.99 6.96
12.48 11.5
11.79 8.72 3.9
10
12.74
13.8
10.93 10.33 12.8
6.51 4.76
6.4
9.2
8.36
10.77
8.24
10.44
12.0
81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117
2,5-Dmethylpyridine 0 2,6-Dimethylpyridine 0 3,4-Dimethylpyridine 0 3.5-Dimethylpyridine 0 Dinicotinic acid -1 Diphenylamine 0 Dipicolinic acid -2 Dopamine -1 d-Ephedrine 0 Ethanolamine 0 Ethylamine 0 Ethylenediamine 0 Ethylenediaminetetraacetic acid -4 (EDTA) Ethyleneimine 0 2-Ethylpyridine 0 Formic acid -1 Fumaric acid -2 L-Glutamic acid -1 L-Glutamine -1 L-Glutathione -2 Glyceric acid -1 Glycerol -1 Glycine -2 Glycolic acid -1 Glyoxylic acid -1 Heptanedioic acid -1 Heptanoic acid -1 Heptylamine 0 Hexamethylenediamine 0 Hexanoic acid -1 Hexylamine 0 Histamine 0 Histidine -1 Hydrazine 0 Hydroazoic -1 Hydrogen bromide -1 Hydrogen chloride -1
6.4 6.65 6.46 6.15 2.8 0.79 2.16 8.9 10.14 9.5 10.64 6.85 0 8.01 5.89 3.75 3.05 2.23 2.17 2.12 3.52 14.15 2.35 3.83 3.18 4.71 4.89 10.67 11.86 4.85 10.56 6.04 1.7 8.07 4.72 -9 -7
118 119 120 121
Hydrogen chromate ion Hydrogen cyanide Hydrogen fluoride Hydrogen peroxide
-1 -1 -1 -1
6.52 9.21 3.17 11.65
122 123 124 125 126 127 128 129 130 131 132 133
Hydrogen selenate ion Hydrogen sulfide Hydrogen thiocyanate Hydroquinone Hydroxylamine m-Hydroxybenzoic acid p-Hydroxybenzoic acid 3-Hydroxypropanoic acid 8-Hydroxyquinoline Hypobromous Hypochlorous Hypoiodous
-1 -2 -1 0 0 -2 -2 -1 -1 -1 -1 -1
1.66 7.02 0.9 10.35 5.96 4.06 4.48 4.51 4.91 8.63 7.53 10.64
4.76 10.6
9.93 1.5
4.49 4.42 9.13 3.59
2
9.95 8.75
9.78
10.76
9.75 6.02
13.9
9.92 9.32 9.81
9.08
134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186
Imidazole 0 6.95 Iodic acid -1 0.77 Isocitric acid -3 3.29 Isoleucine -1 2.32 Lactic acid -1 3.86 l-Ephedrine 0 9.96 l-Leucine -1 2.33 Lysine -1 2.04 Maleic acid -2 1.91 Malic acid -2 3.46 Malonic acid -2 2.85 Melamine = 1,3,5-triazine-2,4,6-triamine 0 5 Methionine = (S)-2-amino-4-(methylsulfanyl)-butanoic -1 2.13 acid Methylamine 0 10.63 2-Methylaniline = o-touidine = 2-amino-1-methylbenzene 0 4.45 4-Methylaniline = p-toluidine = 4-amino-1-methylbenzene 0 5.08 2-Methylbenzimidazole 0 6.19 2-Methylbutanoic acid -1 4.8 3-Methylbutanoic acid -1 4.77 Methylmalonic acid -2 3.07 Methyl-1-naphthylamine 0 3.67 4-Methylpentanoic acid -1 4.84 1-Methylpiperidine 0 10.08 2-Methylphenol = o-cresol -1 10.28 4-Methylphenol = p-cresol -1 10.26 2-Methylpyridine 0 5.97 3-Methylpyridine 0 5.68 4-Methylpyridine 0 6.02 Morphine 0 8.21 Morpholine 0 8.33 1-Naphthol -1 9.34 2-Naphthol -1 9.51 Nicotine 0 8.02 Nitrilotriacetic acid -3 1.1 2-Nitroaniline 0 -0.26 3-Nitroaniline 0 2.47 4-Nitroaniline 0 1 2-Nitrobenzoic acid -1 2.18 2-Nitrophenol -1 7.21 3-Nitrophenol -1 8.39 4-Nitrophenol -1 7.15 3-Nitrobenzoic acid -1 3.45 4-Nitrobenzoic acid -1 3.44 Nitrous acid -1 3.15 Noradrenaline -1 8.64 Octadecylamine 0 10.6 Octanedioic acid -1 4.52 Octanoic acid -1 4.89 Oxalic acid -2 1.25 Oxaloacetic acid -2 2.22 Papaverine 0 6.4 Pentanoic acid -1 4.84 Perchloric acid -1 -10
4.71 9.75
9.74 9.08 6.33 5.1 5.7
6.4
10.69
9.27
5.76
3.12 1.65
2.94
9.7
4.27 3.89
13.03
187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239
p-Periodic acid 1,10-Phenanthroline m-Phenetidine o-Phenetidine Phenol Phenylacetic acid Phenylalanine Phenylethylamine Phenylglycine Phosphoric acid m-Phthalic acid o-Phthalic acid p-Phthalic acid Picolinic acid Picric acid Pilocarpine Piperazine Piperidine p-Phenetidine Proline Propanoic acid Propylamine Purine Pyridine 3-Pyridinecarboxylic acid 4-Pyridinecarboxylic acid Pyrimidine Pyrocatechol Pyrophosphoric Pyrrolidine Pyruvic acid Quinine Quinoline Resorcinol Saccharin Salicylic acid Selenic acid Selenous acid Serine o-Silicic acid m-Silicic acid Strychnine Succinic acid Sulfuric acid Sulfurous acid d-Tartaric acid meso-Tartaric acid Terephthalic acid Thiazole Thioacetic acid Thiosulfuric acid Threonine m-Toluic acid
-2 0 0 0 -1 -1 -1 0 -1 -3 -2 -2 -2 -2 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -2 -4 0 -1 0 0 -2 -1 -2 -1 -2 -1 -2 -2 0 -2 -2 -2 -2 -2 -1 0 -1 -2 -1 -1
1.55 4.84 4.18 4.43 9.98 4.28 2.2 9.84 1.83 2.15 3.54 2.95 3.51 1.07 0.38 6.87 9.83 11.12 5.2 1.95 4.87 10.57 2.3 5.23 4.85 4.96 6.35 9.4 1.52 11.27 2.39 8.52 4.9 9.3 11.68 2.97 1.92 2.64 2.19 9.66 9.7 8.26 4.21 -3 1.91 3.04 3.22 3.51 2.44 3.33 0.6 2.09 4.27
8.28
9.31 4.39 7.2 4.6 5.41 4.82 5.25
12.35
5.56 7.53 10.64
8.96
12.8 2.36
4.13 11.06 13.74 8.28 9.05 11.7 12 5.64 1.99 7.18 4.37 4.82
1,6 3 9.1
6.6
240 o-Toluic acid 241 p-Toluic acid 242 Trichloroacetic acid 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280
-1 -1 -1
Triethanolamine 0 Triethylamine 0 Trimethylacetic acid -1 Trimethylamine 0 Tris(hydroxymethyl)- aminomethane 0 (tris) Tryptophan -1 Tyramine 0 Tyrosine -1 Urea 0 Uric acid -1 Valine -1
3.91 4.36 0.66 7.76 10.72 5.03 9.8 8.08 2.35 9.74 2.17 0.1 3.89 2.29
9.33 10.52 9.19
9.72
10.47
ds / protonation constants of bases – were obtained at 25º C and are thermodynamic ones (I=0), as required by the pH_calc module.
Pot are correct or accurate. CurTiPot takes in account only protonation equilibria and other chemical reactions can occur for many combi
e list; b) in alphabetic order by inserting line(s) and redoing the sequential numbering (column B).
re on acid-base equilibrium
w York, 1976.
Tutorial on acids and bases
worths, London, 1965; Supplement, 1972.
Properties of acids and bases
s Solution, Pergamon, Oxford, 1979.
Measurement of pH. Definitions, Standards
n Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, New York, 1963.
Temperature dependence of potassium hyd
nd Bases, Chapman & Hall, London, 1981.
Primiary standard buffer solutions pH at var
Research, Oxford Science Publications, Oxford, 1986. http://research.chem.psu.edu/brpgroup/pKa_compilation.pdf http://www.zirchrom.com/organic.htm
Conversion of dissociation constants of acid pKa1 = logKpn
http://www.beloit.edu/~chem/Chem220/indicator/
pKa2 = logKpn-1 pKa3 = logKpn-2
n the package: http://www.iupac.org/projects/2000/Aq_Solutions.zip
pKa4 = logKpn-3 pKa5 = logKpn-4 pKa6 = logKpn-5
where I, the ionic stregth is:
pKa4
2.68
pKa5
6.11
more systems; renumber column B
Temperat.
Ionic
pKa6
ºC
strength
10.17
25 25 25 25 25
0 0 0 0 0.1
25 25
0 0
Formula CH3COOH NH3 H2CO3 H3C6H5O7 C10H16N2O8 NaOH H3PO4
Find more values in the references and links 25 0 C2H5NO 25 0 CH3COOH 18 0 C4H6O3 25 0 C3H4O2 25 0 C6H10O4 25 0 C3H7NO2 25 0 C6H7N 25 0 C7H7NO2 25 0 C7H7NO2 25 0 C4H9NO2 25 0 C6H13NO2 25 0 C5H11NO2 20 0 C6H7NO 25 0 C3H7NO2 25 0 NH3 25 0 C6H7N
24 25 25 25 25 25 25 25 25 0 20 25 25 20 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 20 25 25 25 25 25 25 25
0 0 0 0 0.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.1
25 25 25 25 25 25 25 25 25 25 25
0 0 0 0 0 0 0 0 0 0 0
25 25
C6H14N4O2 H3AsO4 H3AsO3 C6H8O6 C4H8N2O3 C4H7NO4 C8H12N2O3 C4H4N2O3 C6H6O3S C7H6O2 C7H9N C12H11N C5H11NO2 H3BO3 C4H8O2 C4H6O2 C4H11N C4H11N C4H11N C5H14N2 H2CO3 C6H4(OH)2 ClCH2COOH C6H6CIN C6H6CIN C6H6CIN C7H5CIO2 C7H5CIO2 C7H5CIO2 C6H5CIO C6H5CIO C6H5CIO C5H14NO H2CrO4 H3C6H5O7 C18H21NO3 C4H7N3O C7H8O C7H8O C7H8O C6H6N2O HCNO C3H7NO2S C10H23N C4H10N2O2 Cl2CHCOOH C6H4Cl2O (CH3CH2)2NH C6H15N (CH3)2NH C4H12O2N2 C7H9N C7H9N
2.68
9.65
6.11
10.17
25 25 25 25 25 25 25 25 10 25 25 25 25 25 25 20 25 25 25 25 25 25 25 25 25 25 25 25 0 25 25 25 25 30
0 0 0 0 0 0 0 0 0 0 0 0 0.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.1
25 25 25
0 0 0
HCN HF H2O2 HSeO4-
25 25 20 25 19 19 25 25 25 25 25
0 0
H2S HSCN C6H6O2 NH2OH C7H6O3 C7H6O3 C3H6O3
0 0 0 0 0 0 0 0
C7H9N C7H9N C7H9N C7H9N C7H5NO4 C12H11N C7H5NO4 C8H11NO2 C10H15NO C2H7NO CH3CH2NH2 H2NCH2CH2NH2 C10H16N2O8 C2H5N C7H9N HCOOH C4H4O4 C5H9NO4 C5H10N2O3 C10H17N3O6S C3H6O4 C3H8O3 H2NCH2COOH HOCH2COOH C2H2O3 C7H12O4 C7H14O2 C7H17N C6H16N2 C6H12O2 C6H15N C5H9N3 C6H9N3O2 N2H4 HN3 HI HCl HCrO4-
HOBr HOCl HOI
10.33
25 25 25 25
0 0 0 0
10 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 18 25 25 25 20 20 20 25 25 25 25 25 20 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25
0 0 0.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
C3H4N2 HIO3 C6H8O7 C6H13NO2 HC3H5O3 C10H15NO C6H13NO2 C6H14N2O2 C4H4O4 C4H6O5 HOOCCH2COOH C3H6N6 C5H11NO2S CH5N C7H9N C7H9N C8H8N2 C5H10O2 C5H10O2 C4H6O4 C11H11N C6H12O2 C6H13N C7H8O C7H8O C6H7N C6H7N C6H7N C17H19NO3 C4H9NO C10H8O C10H8O C10H14N2 C6H6N2O2 C6H6N2O2 C6H6N2O2 C7H5NO4 C6H5NO3 C6H5NO3 C6H5NO3 C7H5NO4 C7H5NO4 HNO2 C8H11NO3 C18H39N C8H14O4 C8H16O2 C2H2O4 C4H4O5 C20H21NO4 C5H10O2 HClO4
25 25 28 25 18 25 25 25 25 25 25 25 25
0 0 0 0 0 0 0 0 0 0 0 0 0
30 23 25 28 25 25 25 20 25 25 25 20 20
0 0 0 0 0 0 0 0 0 0 0 0 0
25 25 25 20 25 18 25 25 25
0 0 0 0 0 0 0 0 0 0
25
0
25 25 25 25 25 20 25 25 25 25
0 0 0 0 0 0 0 0 0 0
9.25
H5IO6 C12H8N2 C8H11NO C8H11NO HC6H5O C8H8O2 C9H11NO2 C8H11N C8H9NO2 H3PO4 C8H6O4 C8H6O4 C8H6O4 C6H5NO2 C6H3N3O7 C11H16N2O2 C4H10N2 C5H11N C8H11NO C5H9NO2 CH3CH2COOH CH3CH2CH2NH2 C5H4N4 C5H5N C6H5NO2 C6H5NO2 C11H8N2 C6H6O2 H4P2O7 C4H9N C3H4O3 C20H24N2O2 C9H7N C6H6O2 C7H5NO3S C7H6O3 H2SeO4 H2SeO3 C3H7NO3 H4SiO4 H2SiO3 C21H22N2O2 HOOCCH2CH2C H2SO4 OOH H2SO3 C4H6O6 C4H6O6 C8H6O4 C3H3NS C2H4OS H2S2O3 C4H9NO3 C8H8O2
25 25 25 25
0 0 0.1 0
25 25 25 25 25 25 25 21 12 25
0 0 0 0 0.1 0 0 0 0 0
C8H8O2 C8H8O2 Cl3CCOOH (HOCH2CH2)3N H (CH3CH2)3NH C5H10O2 (CH3)3NH (HOCH2)3CNH3 C11H12N2O2 C8H11NO C9H11NO3 CH4N2O C5H4N4O3 C5H11NO2
H_calc module.
l reactions can occur for many combinations of two or more of the listed systems.
l on acids and bases
http://achpc50.chemie.uni-karlsruhe.de/Cours%20de%20Chris%
ies of acids and bases
http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html
rement of pH. Definitions, Standards and Procedures (IUPAC - 2002) http://www.iupac.org/publications/pac/2002/pdf/7411x2169.pdf
rature dependence of potassium hydrogen phtalate 0.05 mol/kg buffer http://nvl.nist.gov/pub/nistpubs/jres/081/1/V81.N01.A03.pdf
y standard buffer solutions pH at various temperatures
http://nvl.nist.gov/pub/nistpubs/jres/066/2/V66.N02.A06.pdf
sion of dissociation constants of acids in protonation constants of their conjugated bases Overall protonation constants = βp = ΣKp
Molar mass g/mol 60.05 17.03 192.03 292.09
97.98
59.07 60.05 102.09 72.06 146.14 89.09 93.13 137.14 137.14
17.03
184.19 128.09
110.1
153.18 165.23
116.07 147.13 146.15
75.07
68.08
131.18 165.23
31.1 107.17 107.17
108.14 108.14
180.3
166.14 166.14
208.26 85.15 115.13
120.11 79.1
110.1 177.98 88.06 324.42 129.16 110.1 138.12
105.09
334.41 118.09 98.08 82.07 150.09 150.09
119.12
uhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc
msds-searcher.html
s/pac/2002/pdf/7411x2169.pdf
es/081/1/V81.N01.A03.pdf
es/066/2/V66.N02.A06.pdf
hat's inside CurTiPot? a pH calculator » 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 a
» fractional distribution, activities and apparent dissociation constants of all species at equilibrium are displa
a Data Analyzer
» input data: pH vs. volume simulated with the Virtual Titrator, read on the pH-meter during a potentiome
» titration curves and derivatives are presented graphically for visual inspection/evaluation or for printing o
» inflection points (end points or equivalence points) of the curves are displayed automatically, one at a t
» determination of multiple concentrations and refinement of pKa values by multiparametric least sq
a Virtual Titrator » 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/ » 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
» distribution diagrams (alpha plots) of mono or multiprotic acids or bases showing the fractional contrib
» distribution curves plotted against volume of titrant, with overlayed titration curve, revealing the princi
» protonation curves of acids or bases showing the average number of protons bound to the Bronsted-Lo
a pKa Database » 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
Installation and Use CurTiPot is released as freeware for personal, educational and non-commercial use; for other applications, co
If no action occurs when clicking on CurTiPot's buttons, habilitate macros in Excel 2007 or adjust Excel 97-2003 to medium s
CurTiPot uses the Solver as a chemometric tool for the determination of concentrations and pKas of acids a
emarks and Limitations
The Brönsted and Lowry concept is used to define acids and bases and the protonation-deprotonation equilibrium is conside
Ion-ion iteraction corrections are disregarded in the simulation, evaluation and regression modules of the curr
The author provides you the freeware on an "as is" basis, with no warranties, express or implied, and reserves the right not to Bug reports and suggestions welcomed by e-mail [email protected].
amples and Comments
The all-in-one modular and interactive design of CurTiPot is user-friendly and lets you rapidly calculate the pH 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 The program is helpful also for other tasks like determining the amount of acid or base required to neutralize
uffers, zwitterionic amino acids, from single component to complex mixtures (30 or more species in equilibrium);
ctively computed with an accurate general equation (instead of the simple Henderson-Hasselbalch equation);
at equilibrium are displayed.
ter during a potentiometric titration with a combined glass electrode as sensor, or imported/pasted from external source (
luation or for printing or pasting in other documents;
automatically, one at a time, with interpolation and controlled smoothing (cubic splines);
multiparametric least squares nonlinear regression - this feature is essential for very diluted and/or complex samples that
bases and mixtures; distribution) in pH and/or volume, to test data analysis procedures;
s' examinations.
ng the fractional contribution of each protonated and unprotonated species in equilibrium, plotted against pH (helpful to loc
rve, revealing the principal species at the inflections and the contribution of each species at any stage of the titration;
ound to the Bronsted-Lowry (or Lewis) base as a function of pH as well as volume of titrant (with overlayed titration curve)
-expandable database.
o 7 acids-base systems automatically from the Database.
or other applications, contact the author (copyright holder).Download the most recent version of CurTiPot from this page <
Excel 97-2003 to medium security (Tools / Options / Security / Macro security / Security Level / Medium) and reload CurTiPot, allowing the a
ons and pKas of acids and bases from titration data by multiple nonlinear least squares regression.
tion equilibrium is considered instantaneous. No other type of chemical reaction or phase transition is taken into account in the calculations
sion modules of the current CurTiPot version. This is not a problem because volumes of well defined end points (stoichiom
nd reserves the right not to be responsible for the correctness, completeness, accuracy and error-free operation of CurTiPot. The author ha
rapidly calculate the pH of any aqueous solution, from the simplest to the most complex one.The Virtual Titrator
preadsheet of the Evaluation module. Do it point by point during the titration in the laboratory, or afterwards. Select the
ot essential to profitably explore the power and recognize the limits of the Regression module, in special, for data untreata
e required to neutralize a sample (neutralization), to prepare or displace the pH of a buffer, to change color of a visual ind
s in equilibrium);
ch equation);
d from external source (e.g., automatic titrator);
or complex samples that exhibit titration curves with undefined inflections, eg., acid rain.
against pH (helpful to locate isoelectric points of amino acids);
age of the titration;
verlayed titration curve).
urTiPot from this page <www2.iq.usp.br/docente/gutz/Curtipot_.html>. Various download sites confirm that CurTiPot is sa
ad CurTiPot, allowing the activation of macr os (required for iterative computing of pH, distribution curves generation, smoothing, etc.). All w
account in the calculations made by CurTiPot, a lthough they will occur for many combinations of acids and bases of the Database. The pH
d end points (stoichiometric or equivalence points) of titration curves are unaffected by the little vertical shifts caused by
of CurTiPot. The author has introduced no sp yware, adware, viruses or any form of malicious code in the program, as checked and assure
Virtual Titrator makes the simulation of the titration curve of any acid, base or mixture a breeze; flexibility in the selectio
afterwards. Select the smoothing factor of the spline that shows the most accurate interpolation of the endpoints (stoic
pecial, for data untreatable by graphical and linearization methods (Gran plot). For example, with Regression
nge color of a visual indicator, to find the isoelectric point of amino acids, etc.
nfirm that CurTiPot is safe and free of virus, spyware and addware. There is no need to install (or uninstall) CurTiPot. Sim
ation, smoothing, etc.). All worksheets have embedded instructions and comments, expandable by the user. The worksheet with the Regres
es of the Database. The pH Calculator estimates activity coefficients with help of the Davies equation. This is necessary at increased ionic
ertical shifts caused by the use of “pH” instead of pH.
am, as checked and assured by many of the distributors of the software (see list).
flexibility in the selection of sample size, concentration of ingredients, titration range, type, size and speed of titrant addi
n of the endpoints (stoichiometric points or equivalence points) on the derivative curves.You will be pleasantly surprised wi
Regression, minute concentrations of some acidic and basic components in acid rain samples titrated with strong base ca
r uninstall) CurTiPot. Simply run the Microsoft ExcelTM software and open the curtipot_.xls file like any other spreadsheet. A
worksheet with the Regression module uses the Solver supplement of Excel - pro vided by Microsoft with the Office package. In the menu T
cessary at increased ionic strength, I, because ion-ion interactions reduce the activity coefficients (gamma) of all ions including the hydrated
nd speed of titrant addition and dispersion of the "measurements" give great realism to the process. Quick loading of disso
pleasantly surprised with the effectiveness of spline smoothing for volumetric titration curves with clearly defined inflectio
ated with strong base can be determined individually or grouped as follows: strong acids (H2SO4 + HNO3), weak carboxylic
ny other spreadsheet. All preprogrammed equations and Visual Basic macros are self-contained, and completely removed
ice package. In the menu Tools/Supplements/Solver, check the Solver box, search for the file on the HD or load it from the Office installatio
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 definiti
s. Quick loading of dissociation constants and one-click data transfer from the Virtual Titrator to any of the data analysis
h clearly defined inflections and with the power of the Regression module to deal with more difficult data analysis. Try the HNO3), weak carboxylic acid (formic + acetic), bicarbonate (H2CO3/HCO3-/CO3=) and ammonium ion (NH4+/NH
nd completely removed when closing CurTiPot. No functions are added to Excel.
it from the Office installation disk.
drated protons, see definition of pH).The Davies equation gives reasonable estimates over a wider range of I then the Debye Hückel equat
any of the data analysis modules - Evaluation and Regression - make it easy to compare a "graphical" or empirical met
data analysis. Try the Regression module to obtain the best possible estimation of the concentrations (and pKas) of spe
ion (NH4+/NH3) (FORNARO, A.; GUTZ, I.G.R., Wet deposition and related atmospheric chemistry in the São Paulo metropo
en the Debye Hückel equation, but is not as good as the Pitzer equation or other ones that take in account individual hydrated ion-size param
phical" or empirical method with the numerical one in a matter of seconds! This is great for learning and teaching as well
tions (and pKas) of species involved in protonation chemical equilibria. The chemometric approach of multiparametric le the São Paulo metropolis, Brazil. Part 3: Trends in precipitation chemistry during 1983–2003, Atmospheric Environment,
dual hydrated ion-size parameters and ion-ion association constants (not readily available for all acids and bases in the Database) or includ
ng and teaching as well as for the optimization of new titrations.
h of multiparametric least-squares nonlinear regression is effective when all relevant pKas fall within (or near outsid
mospheric Environment, 2006, 40(30), 5893-5901). In principle, CurTiPot can simulate any titration curve in aqueous med
in the Database) or include fitted parameters for a given electrolyte. Besides pH, the pH Calculator also displays the p[H] and the "pH". Bo
ll within (or near outside) the pH range covered by your titration data.
n curve in aqueous medium regardless of the number of mixed acid-base systems in equilibrium (within limitations given a
s the p[H] and the "pH". Both correspond to -log [H+] with the difference that "pH" is computed (like in high school) with thermodynamic con
within limitations given above). The program is frequently downloaded by users looking for the simulation and evaluation o
ol) with thermodynamic constants (strictly valid only at I=0), while the constants used in the p[H] calculation (and pH as well) are previously
ulation and evaluation of titration curves of diprotic and triprotic amino acids. We have used CurTiPot, eg., to simulate an
pH as well) are previously corrected for ion-ion interaction by the Davies equation.
iPot, eg., to simulate and feed pH vs. titrant volume values to a new method of analysis of conductometric titration data (
tometric titration data (COELHO, L.H.G. and GUTZ, I.G.R., Trace analysis of acids and bases by conductometric titration w
nductometric titration with multiparametric non-linear regression, Talanta, 2006, 69(1), 204-209).
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