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pH and Acid-Base
Titration Curves:
Analysis and Simulation
pH calculation of aqueo
Simulation of simple an
generation of curves
simulation of experim
Applications
Evaluation of curves
determination of conc
Distribution of species
Installation
Remarks
Fast Start
http://www2.iq.usp.br/docente/gutz/Curtipot_.html
courtesy of
History
SP (2004-2006; 2006-2008)
pplied Chemistry
Some features and uses of CurTiPot (hover on red mark at Q2 to read about the na
pH calculation of aqueous solutions (>30 species in equilibrium)
Simulation of simple and complex acid-base titration curves - Virtual Titrator
generation of curves with equally spaced data in pH or volume
simulation of experimental random errors in pH and volume
overlay of multiple simulated curves for comparison
Data analysis of real and simulated curves
Evaluation of curves by interpolation, smoothing and automatic endpoint detection
determination of concentrations and refinement pKas by non-linear regression
Distribution of species and protonation of bases vs. pH and vs. volume
Read the License first (place mouse on red dot at left); if you agree with all terms, you can use CurTiPot in educa
Configure Microsoft Excel to medium security (Tools/Macro/Security/Security level/Medium), open the curtipot_.x
The Regression module becomes operational after activation of the Solver supplement; you can do this later
Regularly check for updated releases at the authors site www2.iq.usp.br/docente/gutz (University of So Paulo,
Ionic strength and activity coefficient corrections available only in the pH calc module
Experimental pH values are assumed free of calibration, junction potential and alkaline errors of the sensor (to b
The author reserves the right not to be responsible for the correctness, completeness, accuracy and bug-free op
Please report errors and incompatibilities of Curtipot (developed for Excel 9 and 10) to the author;
Click on the pH_calc tab, at the botton of the page; If you are a high shool student and can't grasp all the stuff at
Click on Calculate pH; clear all concentrations and check the pH of water; test various solutions with one ore mo
Read local instructions in comment boxes by placing the mouse on cells with red marks (like in Q2, Q13, Q15 an
Switch to the preloaded Simulation of the titration of phosphoric acid; start clicking on the buttons at the left of th
Find endpoints of your real or simulated curves with Evaluation. There are buttons to load the last titration curve
Play and learn with the Distribution module; enjoy the Graphs before you advance to the less simple but more p
Save your data, settings and results in Curtipot_anyname.xls files to preserve the original software (optionally de
The software CurTiPot, version 1.0 for DOS (Disk Operating System, Microsoft), was created in 1991 in Turbo Ba
Version 2 appeared in 1992. Besides volumetry, it accepts data from titrations with coulometric generation of reac
Version 3.0 for Excel is an evolution of the DOS version. A new Regression module is the most significant impro
Version 3.1 was the first translated to English. It was launched at May 1st, 2006, at the site www2.iq.usp.br/doce
Version 3.2, released in December 2006, includes a separate pH_calc module with activity coefficient estimation
Version 3.3, from January 2008, has a frindlier interface with the Database; logarithmic distribution diagram gene
Some 30 thousand copies of CurTiPot 3.1 and 3.2. were downloaded to over 100 countries from the author's si
CurTiPot was written almost during weekends and holidays, in So Paulo and, sometimes, at the
e errors of the sensor (to be corrected previously for most accurate results)
o the author;
d can't grasp all the stuff at once, look for the pH at the dark blue cell H21;
s solutions with one ore more species of the preloaded acid-base systems;
n the buttons at the left of the figure; change some concentrations afterwards;
load the last titration curve from Simulation;
o the less simple but more powerful Regression to fit concentrations and pKas;
inal software (optionally deleting unused spreadsheets, but not the this first one);
e site www2.iq.usp.br/docente/gutz/Curtipot_.html.
untries from the author's site during the first 20 months; 200 other software sites distribute the program.
822097,-45.464902&spn=0.020101,0.028753&t=h
pH Calculator
Solution composition - reagents added, in mol/L Fill out concentrations; Enter; Click button B1
Acid / Base
Protonation
Acetic acid
Ammonia
Phosphoric
acid
Citric acid
EDTA
Alanine
[B]
0.061
0.039
[HB]
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
[HiB]
0.1
[H]
ziCi
0.139
-0.161
Electrolyte
Ci (mol/L)
Na+
K+
Ca++
Cl-
NO3-
ClO4-
0.161
ziCi
0.161
Charge Balance
OK
aH+
9.865E-08
pH
Citric acid
EDTA
Alanine
0.000E+00
0.000E+00
0.000E+00
0.2220
0.743
Acetic acid
Ammonia
Phosphoric
acid
1.221E-06
[HB]
[H2B]
6.100E-02
[H3B]
4.018E-07
3.900E-02
[H4B]
[H5B]
[H6B]
[HiB]
0.000E+00
0.000E+00
1.000E-01
Acetic acid
Ammonia
99.58
% HB
% H2 B
0.42
% H3 B
at pH = 7.006
and p[H] =
Citric acid
EDTA
Alanine
0.43
Phosphoric
acid
0.00
94.73
0.53
0.19
99.57
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
[HiB]
100.00
100.00
100.00
100.00
100.00
100.00
at pH = 7.006
and I =
Acetic acid
Ammonia
Citric acid
EDTA
Alanine
1.000
Phosphoric
acid
0.069
B
HB
H2B
H3B
H4B
H5B
H6B
0.743
0.069
0.009
0.743
1.000
0.743
0.304
0.304
0.069
1.000
0.743
0.743
0.304
0.743
1.000
1.000
0.743
Eletrolyte
Na+
K+
Ca++
Cl-
NO3-
ClO4-
0.743
0.743
0.304
0.743
0.743
0.743
1.000
0.743
0.304
Acetic acid
Ammonia
0.004
0.996
Phosphoric
acid
1.390
at pH = 7.006
Citric acid
EDTA
Alanine
0.053
1.022
0.998
read comment
Acetic acid
1
Carbonic
acid
Ammonia2
Acid / Base
Acetic acid
Ammonia
Charge of B
pKa1
-1
4.757
9.244
pKa2
pKa3
pKa4
pKa5
pKa6
1.000E-01
Electrolyte
Na+
K+
1.390E-01
Ion charge
-0.161
pKw
13.997
0.161
0.509
0.300
7.006
pOH
Carbonic
acid
[H ]
Acid / Base
Acetic acid
Ammonia
1.79E-07
Charge of B
pK'an = logK'p1
-1
4.499
9.244
6.991
p[H]
6.877
[OH ]
-
1.37E-07
pK'an-1 = logK'p2
pK'an-2 = logK'p3
pK'an-3 = logK'p4
pK'an-4 = logK'p5
0.000E+00
6.877
Carbonic
acid
0.10
85.77
14.14
pK'an-5 = logK'p6
1.000E-01
pK'w
13.74
100.00
0.2220
Carbonic
acid
0.304
0.743
1.000
Carbonic
acid
1.140
nia
Phosphoric
8 acid
Citric acid4
EDTA
Alanine
17
Carbonic 3
acid
Phosphoric acid
Citric acid
EDTA
Alanine
Carbonic acid
-3
-3
-4
-1
-2
2.148
3.128
0.000
2.348
6.352
7.199
4.761
1.500
9.867
10.329
12.350
6.396
2.000
2.680
6.110
10.170
Ca
++
Cl-
NO3-
ClO4-
-1
-1
-1
Color coding
D o
n o t
c h a n g e
Change criteriously
Fill out, change or leave blank
of ion concentrations
p[OH]
6.862
"p[H]"
7.393
"p[OH]"
Citric acid
EDTA
Alanine
Carbonic acid
-3
-3
-4
-1
-2
11.575
5.621
9.137
9.609
9.813
2.348
6.094
6.683
4.245
5.335
1.8898
2.8698
2.1635
1.7418
1.5000000606
0.2582347081
nic acid
Acid / Base
Acetic acid
Ammonia
Phosphoric
acid
Citric acid
EDTA
Charge of B
-1
-3
-3
-4
5.715E+04
1.754E+09
2.239E+12
2.489E+06
1.479E+10
3.540E+19
1.435E+11
1.905E+16
4.977E+21
1.928E+14
9.120E+18
p1
p2
p3
p4
p5
p6
Kw
9.120E+20
2.884E+22
2.884E+22
1.01E-14
ivity coefficients)
6.604
Overall apparent protonation constants recalculated for I =
Acid / Base
Acetic acid
Ammonia
Charge of B
-1
'p1
'p2
'p3
'p4
'p5
'p6
K'w
3.15E+04
1.75E+09
Phosphoric
acid
-3
Citric acid
EDTA
-3
-4
3.76E+11
4.18E+05
1.37E+09
1.81E+18
7.34E+09
2.97E+14
1.40E+20
5.44E+12
4.32E+16
2.39E+18
7.54E+19
1.37E+20
1.82E-14
Carbonic acid
Acid / Base
Acetic acid
Ammonia
Phosphoric
acid
-1
-2
-1
-3
7.362E+09
2.133E+10
Charge of B
pKa1 = logKpn
4.757
9.244
2.148
1.641E+12
4.797E+16
pKa2 = logKpn-1
pKa3 = logKpn-2
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
0.22200
Alanine
Carbonic acid
-1
-2
4.06E+09
6.49E+09
9.05E+11
8.06E+15
7.199
12.350
EDTA
Alanine
Carbonic acid
-3
-4
-1
-2
3.128
0.000
2.348
6.352
4.761
1.500
9.867
10.329
6.396
2.000
2.680
6.110
10.170
EDTA
[B]
[HB]
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
[HiB]
[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
[HiB]
[H]
0
0
initial "pH"
1.806
0.1
0
0
0
0
0
1.00E-01
0.00E+00
0
0
0
0
Volumes of titrand and titrant (in mL)
Titrand
Water
Dispensed
added
20
Titrant max.
0
N of titrant additions
50.00
50
14
12
pH
10
8
6
4
2
Data ID on curves
Copying curves
Resizing axis
0
0
Other graphics
10
20
Data analysis
Vadd
"pH"
Vadd
"pH"
[H]
CHtot =
Dill. factor
Volume of30titr
(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
read instructions
EDTA
Carbonic
acid
0
0
rand and titrant (in mL)
Sum
(initial vol.)
20.00
N of titrant additions
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=
0.000
S Vol=
0.000
Titration speed
Slower
Faster
0
delay (s)
20
h1
40
h2
50
h3
60
h4
h5
Acetic acid
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
Ammonia2
HCl
Carbonic 3
acid
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.
Titrand
Strong BASE
Carbonic ac.
Acid / Base
EDTA
-1
15.745
-2
6.352
10.329
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
p1
p2
p3
p4
p5
p6
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
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
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
L-Glutamic
acid
-3
2.148
7.199
12.350
-1
2.230
4.420
9.950
Acetic acid
-1
4.757
he Simulation
Ammonia
HCl
Carbonic acid
0
9.244
-1
-7.000
-2
6.352
10.329
Vol
pH
Vol
pH
Vol
pH
Vol
pH
Vol
pH
Vol
pH
Vol
pH
Vol
pH
Vol
10
pH
Vol
pH
Vol
pH
Vol
pH
10
11
11
12
12
13
13
4.757
Acetic acid
pKa1 = logKpn
pKa2 = logKpn-1
Acetic acid
pKa3 = logKpn-2
a) as a function of pH e b) overlayed on
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
No titration curve
Charge of B
1
Di s t
r
ib
u
t
io
o
f
Hi B
sp
e
ci
e
-1
Protonations
0 .8
0 .6
0 .4
0 .2
0
0 .0 0 0
1 .0 0 0
2 .0 0 0
3 .0 0 0
4 .0 0 0
5 .0 0 0
6 .0 0 0
.
00
H
0 p
8
.
000
.
00
HiB
10.
0
00
11.
00
1 2 .0 0 0
1 3 .0 0 0
log ai
-1
-2
-3
-4
-5
-6
-7
-8
0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 pH
8.000 9.000 10.000 11.000 12.000 13.000
-5
-6
-7
average protonation
-8
0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 pH
8.000 9.000 10.000 11.000 12.000 13.000
1.200
1.000
0.800
0.600
0.400
0.200
0.000
pH
0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000
8.000 9.000 10.000 11.000 12.00013.000
read comment
rotonation constants
5.715E+04
HB
H2B
Data ID on curves
H3B
H4B
H5B
H6B
1
1 3 .0 0 0
1 4 .0 0 0
HiB
0.8
p
H
1 2 .0 0 0
0.6
0.4
0.2
0
0
6 (mL)
Volume
10
12
Hi
-1
log ai
11
.0 0 0
-2
-3
-4
-5
-6
-7
-8
0
6 Volume (mL) 8
-5
-6
-7
-8
11.000 12.00013.00014.000
0
av e rage protonation
6 Volume (mL) 8
12
10
8
6
4
2
0
0
Volume (mL)
6
Color coding
D o
n o t
c h a n g e
Change criteriously
Fill out, change or leave blank
pH
HiB B
14
1
4
p
H
7
10
12
HiB
1
4
p
H
7
6 Volume (mL) 8
10
12
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
B
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
0.999
0.999
0.998
0.997
0.996
0.993
0.989
0.983
0.973
0.958
0.935
0.901
0.851
0.783
0.695
0.589
0.475
0.364
0.265
0.185
0.126
0.083
0.054
0.035
0.022
0.014
0.009
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
0.001
0.001
0.002
0.003
0.004
0.007
0.011
0.017
0.027
0.042
0.065
0.099
0.149
0.217
0.305
0.411
0.525
0.636
0.735
0.815
0.874
0.917
0.946
0.965
0.978
0.986
0.991
0.994
0.996
0.998
0.999
0.999
6 Volume (mL) 8
10
12
me (mL)
6
1
4
pH
7
10
12
8.000
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
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
0.999
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
alpha 1
alpha 2
alpha 3
alpha 4
alpha 5
alpha 6
HB
H2B
H3B
H4B
H5B
H6B
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
0.999
0.999
0.998
0.997
0.996
0.993
0.989
0.983
0.973
0.958
0.935
0.901
0.851
0.783
0.695
0.589
0.475
0.364
0.265
0.185
0.126
0.083
0.054
0.035
0.022
0.014
0.009
0.006
0.004
0.002
0.001
0.001
Vol
pH
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
o titration curve
alpha 0
alpha 1
alpha 2
alpha 3
alpha 4
alpha 5
alpha 6
HB
H2B
H3B
H4B
H5B
H6B
scaling
pH/14
n*pH/14
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
[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
HB
-4.757
-4.557
-4.357
-4.157
-3.957
-3.757
-3.557
-3.357
-3.157
-2.957
-2.758
-2.558
-2.359
-2.160
-1.962
-1.765
-1.569
-1.376
-1.186
-1.002
-0.827
-0.663
-0.515
-0.387
-0.280
-0.196
-0.134
-0.089
-0.058
-0.038
-0.024
-0.015
-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
-0.001
-0.001
-0.002
-0.003
-0.005
-0.008
-0.012
-0.019
-0.029
-0.045
-0.070
-0.106
-0.158
-0.230
-0.323
-0.439
-0.577
-0.732
-0.901
-1.081
-1.267
-1.458
-1.653
-1.849
-2.047
-2.245
-2.445
-2.644
-2.844
-3.043
H2B
H3B
8.000
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
6.000
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
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
-3.243
-3.443
-3.643
-3.843
-4.043
-4.243
-4.443
-4.643
-4.843
-5.043
-5.243
-5.443
-5.643
-5.843
-6.043
-6.243
-6.443
-6.643
-6.843
-7.043
-7.243
-7.443
-7.643
-7.843
-8.043
-8.243
-8.443
-8.643
-8.843
-9.043
-9.243
on of pH
H4B
H5B
H6B
same
Vol
same
log alpha 0
pH
HB
H2B
H3B
H4B
H5B
H6B
scaling
pH (-8 a 0)
Degree of smoothing
(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
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
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
dpH/dV
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
d2pH/dV2
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
1 4 .
0
0 0 0
1 2 .
0
0 0 0
1 0 .
0
0 0 0
a w
d a
t
100
m
o o t
h e
d
d a t
a
8 .
0 0 0 0
6 .
0 0 0 0
4 .
0 0 0 0
2 .
0 0 0 0
0 .
0 0 0 0
0 .
0 0 0 0
d p H /d V
Volume
p H
Interpolated points
90
1 0
.
s
m
o o
t
2 .
0 0
0 0
1 .
5 0
0 0
1 .
0 0
0 0
0 .
5 0
0 0
0 .
0 0
0 0
0 .
0 0 0 0
0 .
5 0 0 0
1 .
0 0 0 0
h
e d
0 0 0
0
d a t
a
d e
r
iv
a
t
iv
e s
1 0 .
0 0 0 0
32.239
33.495
35.422
38.365
42.878
50.000
11.226
11.385
11.677
11.805
12.007
12.224
22.7273
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
7.5369
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
0.0821
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
-0.0324
-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
Sample Water
20
0
Vol. Inflection
1 10.02
2 30.02
3
4
5
6
7
8
9
10
50.0000
12.2236
0.0231
0.0000
Initial volume
0.000
Maximum
Final volume
50.000
Minimum
a t
a
s
m
o o
t
Inflection
auto-finder
s
m
o o
t
1
0 .
Color coding
0 0
0 0
h e
d
Volume
dpH/dV
D o
10.02093 1.775186
n o t
c h a n g e
Change criteriously
Fill out, change or leave blank
d a t
a
2 0 .
0 0 0 0
3 0
.
0 0
0 0 L
Vo l
u m
e
(
m
)
4
0 .
0 0 0
0
5 0 .
0 0 0 0
6 0 .
0
0 0 0
h
e d
d a t
a
d e
r
iv
a
t
1 0 .
0 0 0 0
iv
e s
2 n
d
2 0 .
d e r
v
i
a t
iv
0
0 0 0
3
0 .
o
l u
m
0 0 0
0
4 0 .
0 0 0 0
5 0
.
0 0 0
0
6 0 .
0 0 0 0
(m
L )
Total
20
n (mols)
0.001002
0.003002
titrant (mol/L)
0.1
delta n
0.001002
0.002
Data ID on curves
[species]
0.0501
0.1
c h a n g e
criteriously
Fitted total concentrations of all forms of each base (in blue) and equilibrium conc. at the initial pH (in
Titrand
Species
Citric acid
Phosphoric acid
Ascorbic acid
Acetic acid
[H5B]
[H6B]
1.2574892E-009
1.6393663E-005
0.0049527653
0.0348352942
9.4665388E-028
4.9586442E-030
2.5973752E-032
0
0
0
0
0
0
0
1.4119360E-013
0.000456023
0.0300717349
2.0292251E-029
1.0629234E-031
5.5676726E-034
2.9163888E-036
0
0
0
0
0
0
0
[HiB]
0.0398044544
0.0305277579
[H] bound
max. free H
0.1144278069
0.0049855564
0
0
0.0605994928
0.000456023
0
0
Titrant
Strong ACID
Strong BASE
Carbonic ac.
[B]
[HB]
[H2B]
[H3B]
[H4B]
0.1
[B]
[HB]
Sample
20
[H2B]
0.1
0.1
[H]
14.0000
12.0000
pH
10.0000
8.0000
6.0000
4.0000
2.0000
0.0000
0.000
10.000
20.000
30.000 (mL)
Titrant volume
40.000
50.
Vad
simul. "pH" or
"pH"
[H]
(mL)
measured pH
fitted
mol/L
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
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
delta^2
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
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
Regression
000
me (mL)
Citric acid
Ammonia
HCl
Carbonic acid
Acid / Base
0
0
0
0
0
0
0
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
0
0
0
0
0
0
Total
20.00
[bases]
bound
[H] max.free H+ (negative results are poss
5.027E-05
[H]=10^-p[H]
[OH]=Kw/[H]
5.238E-03
1.922E-12
initial CHcalc
1.803E-01
CHRNL
1.805E-01
(CHRNL-CHcalc)2
1.293E-06
CHRNL-CHcalc|
5.069E-03
CHRNL-CHcalc
[H]
7.033E-02
1.750E-01
5.442E-03
2.281
11.716
6.000E-04
Residues (CH,RNL
4.000E-04
2.000E-04
0.000E+00
0.000
-2.000E-04
10.000
20.000
30.000
-4.000E-04
pHRNL-pH
-6.000E-04
0.1000
0.0500
0.0000
0.000
-0.0500
10.000
20.000
30.000
-0.1000
40.000
50.000
60.000
-0.1500
Titrant volume (m
Ready for 100 real or simulated data points; to expand range to 160, copy all column
|CHRNL-Chcalc|
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
CHRNL-CHcalc
CHRNL
CHcalc
mol/L
mol/l
mol/L
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
Dill. Titrant
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
7.979E-05
2.497E-04
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
Citric acid
62
Acetic acid
1
Phosphoric
8 acid
Ascorbic31
acid
Ammonia2
Citric acid
Phosphoric acid
Ascorbic acid
Acetic acid
Ammonia
-3
3.128
4.761
6.396
-3
2.148
7.199
12.350
-2
4.100
11.790
-1
4.757
0
9.244
HCl
+ optionally, pKas
10.000
20.000
30.000
40.000
50.000
60.000
10.000
20.000
30.000
40.000
50.000
60.000
o expand range to 160, copy all columns from line 141 down to 200
Dil Titrand
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
h1
h2
h3
h4
Citric acid
Phosphoric acid
Ascorbic acid
Acetic acid
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
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
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
nia
HCl
Titrant
Carbonic 3
acid
HCl
Carbonic acid
Strong ACID
Strong BASE
Carbonic ac.
Acid / Base
-1
-7.000
-2
6.352
10.329
-1
-6
-1
15.745
-2
6.352
10.329
Charge of B
pKw
13.9970
sor calibration
p1
p2
p3
p4
p5
p6
h5
h6
h7
h1 titrant
h2 titrant
h3 titrant
Ammonia
HCl
Carbonic acid
Strong ACID
Strong BASE
Carbonic ac.
1.0000
1.0000
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
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
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
0.0013
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
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
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
Phosphoric
acid
Ascorbic acid
Acetic acid
Ammonia
HCl
-3
2.489E+06
1.435E+11
1.928E+14
10E-10
10E-10
10E-10
-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
pH - pHRNL
-5.26E-02
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
0.0022
-0.0047
Titrand
Carbonic acid
Strong ACID
Strong BASE
Carbonic ac.
Acid / Base
Citric acid
-2
2.133E+10
4.797E+16
10E-10
10E-10
10E-10
10E-10
-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
Kw
1.01E-14
the Database
Click on J2 to use these pKas in the Regression
Phosphoric
acid
-3
2.148
7.199
12.350
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
Simulador
1
dpH/dV0
Analise
0I
dpH/dV0
Analise
1 II
dpH/dV0
14
Simulador0c/ disperso
dpH/dV
Analise I 1
c/alisamento
dpH/dV
Analise II 0
c/ajuste
dpH/dV
12
pH
10
8
6
4
2
0
10
20
30
Titrant Volume (mL)
es overlay
Update curve(s) on any change in Simulation, Evaluation or Regression
How to change the axis of a curve
Data ID on curves
30
Volume (mL)
pH/V
40
50
60
Vol
0
2.1570917
4.0960384
5.7539624
7.077085
8.0608041
8.7492476
9.2095434
9.5078177
9.6974923
9.8172889
9.8936795
9.944385
9.9815251
10.014129
10.050161
10.098345
10.170081
10.281694
10.457025
10.729794
11.143875
11.74754
12.576545
13.625773
14.824492
16.043755
17.145787
18.040535
18.705899
19.16921
19.477513
19.676958
19.804374
19.886334
19.941236
19.981976
20.018398
20.059441
20.115237
20.199536
Simulation
pH
1.8059327
2.0204353
2.2349379
2.4494405
2.6639432
2.8784458
3.0929484
3.307451
3.5219536
3.7364562
3.9509588
4.1654614
4.3799641
4.5944667
4.8089693
5.0234719
5.2379745
5.4524771
5.6669797
5.8814823
6.095985
6.3104876
6.5249902
6.7394928
6.9539954
7.168498
7.3830006
7.5975032
7.8120059
8.0265085
8.2410111
8.4555137
8.6700163
8.8845189
9.0990215
9.3135241
9.5280268
9.7425294
9.957032
10.171535
10.386037
Vol
dpH/dVol
20.332999
20.548016
20.896024
21.458622
22.364653
23.818284
26.154666
29.983217
36.643807
50
10.60054
10.815042
11.029545
11.244048
11.45855
11.673053
11.887555
12.102058
12.316561
12.531063
Vol
Evaluation
pH
Vol
dpH/dVol
Vol
0
0.896889
1.864139
2.96058
4.198095
5.548356
6.970387
8.440223
9.957523
11.52783
13.14204
14.76872
16.35673
17.84478
19.18178
20.35167
21.38416
22.34269
23.297
24.29235
25.32645
26.34764
27.28033
28.06266
28.66975
29.11192
29.41908
29.62548
29.76118
29.84931
29.90639
29.94375
29.96912
29.98786
30.00398
30.02098
30.04253
30.07328
30.11979
30.19183
30.30418
20.70707
21.21212
21.71717
22.22222
22.72727
23.23232
23.73737
24.24242
24.74747
25.25253
25.75758
26.26263
26.76768
27.27273
27.77778
28.28283
28.78788
29.29293
29.79798
30.30303
30.80808
31.31313
31.81818
32.32323
32.82828
33.33333
33.83838
34.34343
34.84848
35.35354
35.85859
36.36364
36.86869
37.37374
37.87879
38.38384
38.88889
39.39394
39.89899
40.40404
40.90909
41.41414
41.91919
42.42424
42.92929
43.43434
43.93939
44.44444
44.94949
45.45455
45.9596
46.46465
46.9697
47.47475
7.278429
7.351573
7.423101
7.486905
7.536913
7.571308
7.596314
7.619052
7.64661
7.68377
7.73166
7.791081
7.862903
7.948185
8.048515
8.170411
8.344293
8.689172
9.341411
10.20212
10.802
11.10381
11.23449
11.29197
11.33626
11.38428
11.44539
11.51749
11.59131
11.65745
11.70797
11.74341
11.76754
11.78411
11.79687
11.80959
11.82522
11.84383
11.86484
11.88767
11.91176
11.93652
11.96137
11.98575
12.00908
12.03092
12.05132
12.07038
12.08821
12.10493
12.12065
12.13547
12.14951
12.16289
20.45455
20.9596
21.46465
21.9697
22.47475
22.9798
23.48485
23.9899
24.49495
25
25.50505
26.0101
26.51515
27.0202
27.52525
28.0303
28.53535
29.0404
29.54545
30.05051
30.55556
31.06061
31.56566
32.07071
32.57576
33.08081
33.58586
34.09091
34.59596
35.10101
35.60606
36.11111
36.61616
37.12121
37.62626
38.13131
38.63636
39.14141
39.64646
40.15152
40.65657
41.16162
41.66667
42.17172
42.67677
43.18182
43.68687
44.19192
44.69697
45.20202
45.70707
46.21212
46.71717
47.22222
0.136007
0.144825
0.141626
0.126331
0.099018
0.068101
0.049511
0.045023
0.054564
0.073577
0.094821
0.117653
0.142208
0.168859
0.198655
0.241353
0.344287
0.68286
1.291434
1.704194
1.187774
0.597589
0.258743
0.113798
0.087709
0.095069
0.121012
0.142758
0.146148
0.130969
0.100016
0.07018
0.047772
0.032804
0.025276
0.025187
0.030946
0.036843
0.041599
0.045214
0.047689
0.049023
0.049216
0.048269
0.04618
0.043255
0.040386
0.037738
0.03531
0.033103
0.031117
0.029352
0.027807
0.026483
30.47903
30.74903
31.16063
31.77711
32.68142
33.98339
35.84641
38.56744
42.78071
50
47.9798
48.48485
48.9899
49.49495
50
12.17571
12.18808
12.20012
12.21193
12.22364
47.72727
48.23232
48.73737
49.24242
49.74747
0.025379
0.024497
0.023835
0.023393
0.023173
dpH/dVol
Vol
0.224098
0.207715
0.183446
0.162704
0.149196
0.141865
0.137446
0.133165
0.128769
0.125109
0.124187
0.127054
0.135561
0.150721
0.172201
0.194494
0.209193
0.209822
0.20112
0.194083
0.196771
0.215593
0.257551
0.332484
0.457652
0.659608
0.985568
1.506775
2.363702
3.667084
5.64038
8.73928
11.6216
12.48032
11.21499
8.454592
6.02986
4.127946
2.730423
1.748924
10.52651
10.71671
10.92177
11.12364
11.33513
11.51566
11.74212
11.91913
12.13458
12.32998
30.3916
30.61403
30.95483
31.46887
32.22927
33.33241
34.9149
37.20693
40.67408
46.39035
1.134893
0.740598
0.487355
0.325484
0.222729
0.154696
0.108262
0.074102
0.04782
0.027878
Most constants given in this compilation of ~250 systems but not all were obtained at 25 C an
No guarantee is given that the compiled pKas or the calculations made with CurTiPot are correct or accurate. CurTiP
More systems, e.g., from the sources given next, can be added: a) at the end of the list; b) in alphabetic order by inse
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. 14. Plenum Press: New York, 1976.
Perrin, D. D., Dissociation Constants of Organic Bases in Aqueous Solution, Butterworths, London, 1965; Supplemen
Serjeant, E. P., and Dempsey, B., Ionization Constants of Organic Acids in Aqueous Solution, Pergamon, Oxford, 197
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, Londo
Dawson, R. M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Public
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.o
The module pH_calc estimates i using the Davies equation:
cid or Base
Charge, fully
deprotonated
FREQUENTLY
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
pKa1
pKa2
pKa3
10.329
4.761
1.5
6.396
2
7.199
12.35
USED
Acetic acid
Ammonia
Carbonic acid
Citric acid
EDTA
HCl
Hydroxide ion
Phosphoric acid
-1
0
-2
-3
-4
-1
-1
-3
ALPHABETIC ORDER
Acetamide
Acetic acid
Acetoacetic acid
Acrylic acid
Adipic acid
Alanine
Aminobenzene = aniline
2-Aminobenzoic acid
4-Animobenzoic acid
2-Aminobutanoic acid
6-Aminohexanoic acid
5-Aminopentanoic acid
2-Aminophenol
b-Alanine
Ammonia
Aniline
0
-1
-1
-1
-2
-1
0
-1
-1
-1
-1
-1
-1
-1
0
0
4.757
9.244
6.352
3.128
0
-7
15.745
2.148
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
81
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
2,5-Dmethylpyridine
-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
0
1.823
2.24
9.22
4.1
2.14
1.99
7.43
4.01
0.7
4.19
9.33
5.13
1.83
9.236
4.83
4.34
10.77
10.56
10.68
10.05
6.352
9.4
2.865
2.65
3.46
4.15
2.92
3.82
3.98
8.85
9.18
8.49
13.9
0,2
3.128
8.21
4.83
10.01
10.2
10.17
4.16
3.46
1.71
10.64
1.85
1.3
7.46
10.933
11.05
10.774
10.66
6.58
6.99
6.4
8.991
6.96
12.48
11.5
11.79
8.72
3.9
10.002
12.74
13.8
10.93
10.329
12.8
6.51
4.761
6.396
9.2
8.36
10.77
8.24
10.44
12.0
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
2,6-Dimethylpyridine
3,4-Dimethylpyridine
3.5-Dimethylpyridine
Dinicotinic acid
Diphenylamine
Dipicolinic acid
Dopamine
d-Ephedrine
Ethanolamine
Ethylamine
Ethylenediamine
Ethylenediaminetetraacet
Ethyleneimine
2-Ethylpyridine
Formic acid
Fumaric acid
L-Glutamic acid
L-Glutamine
L-Glutathione
Glyceric acid
Glycerol
Glycine
Glycolic acid
Glyoxylic acid
Heptanedioic acid
Heptanoic acid
Heptylamine
Hexamethylenediamine
Hexanoic acid
Hexylamine
Histamine
Histidine
Hydrazine
Hydroazoic
Hydrogen bromide
Hydrogen chloride
0
0
0
-1
0
-2
-1
0
0
0
0
-4
0
0
-1
-2
-1
-1
-2
-1
-1
-2
-1
-1
-1
-1
0
0
-1
0
0
-1
0
-1
-1
-1
6.65
6.46
6.15
2.8
0.79
2.16
8.9
10.139
9.5
10.636
6.848
0
8.01
5.89
3.745
3.053
2.23
2.17
2.12
3.52
14.15
2.35
3.831
3.18
4.71
4.89
10.67
11.857
4.85
10.56
6.04
1.7
8.07
4.72
-9
-7
118
119
120
121
-1
-1
-1
-1
6.52
9.21
3.17
11.65
122
123
124
125
126
127
128
129
130
131
132
133
134
135
-1
-2
-1
0
0
-2
-2
-1
-1
-1
-1
-1
0
-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
6.953
0.77
4.76
10.6
9.928
1.5
4.494
4.42
9.13
3.59
9.95
8.75
9.778
10.762
9.75
6.02
13.9
9.92
9.32
9.81
9.08
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
187
188
189
Isocitric acid
Isoleucine
Lactic acid
l-Ephedrine
l-Leucine
Lysine
Maleic acid
Malic acid
Malonic acid
Melamine = 1,3,5-triazineMethionine = (S)-2-aminoMethylamine
2-Methylaniline = o-toui
4-Methylaniline = p-tolui
2-Methylbenzimidazole
2-Methylbutanoic acid
3-Methylbutanoic acid
Methylmalonic acid
Methyl-1-naphthylamine
4-Methylpentanoic acid
1-Methylpiperidine
2-Methylphenol = o-cresol
4-Methylphenol = p-cresol
2-Methylpyridine
3-Methylpyridine
4-Methylpyridine
Morphine
Morpholine
1-Naphthol
2-Naphthol
Nicotine
Nitrilotriacetic acid
2-Nitroaniline
3-Nitroaniline
4-Nitroaniline
2-Nitrobenzoic acid
2-Nitrophenol
3-Nitrophenol
4-Nitrophenol
3-Nitrobenzoic acid
4-Nitrobenzoic acid
Nitrous acid
Noradrenaline
Octadecylamine
Octanedioic acid
Octanoic acid
Oxalic acid
Oxaloacetic acid
Papaverine
Pentanoic acid
Perchloric acid
p-Periodic acid
1,10-Phenanthroline
m-Phenetidine
-3
-1
-1
0
-1
-1
-2
-2
-2
0
-1
0
0
0
0
-1
-1
-2
0
-1
0
-1
-1
0
0
0
0
0
-1
-1
0
-3
0
0
0
-1
-1
-1
-1
-1
-1
-1
-1
0
-1
-1
-2
-2
0
-1
-1
-2
0
0
3.29
2.319
3.86
9.958
2.328
2.04
1.91
3.459
2.847
5
2.13
10.63
4.447
5.084
6.19
4.8
4.77
3.07
3.67
4.84
10.08
10.28
10.26
5.97
5.68
6.02
8.21
8.33
9.34
9.51
8.02
1.1
-0.26
2.466
1
2.179
7.21
8.39
7.15
3.449
3.442
3.15
8.64
10.6
4.52
4.89
1.252
2.22
6.4
4.84
-10
1.55
4.84
4.18
4.71
9.754
9.744
9.08
6.332
5.097
5.696
6.4
10.69
9.27
5.76
3.12
1.65
2.94
9.7
4.266
3.89
8.28
13.03
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
240
241
242
243
244
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
o-Toluic acid
p-Toluic acid
Trichloroacetic acid
Triethanolamine
Triethylamine
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
-1
-1
0
0
4.43
9.98
4.28
2.2
9.84
1.83
2.148
3.54
2.95
3.51
1.07
0.38
6.87
9.83
11.123
5.2
1.952
4.874
10.566
2.3
5.229
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
4.207
-3
1.91
3.036
3.22
3.51
2.44
3.33
0.6
2.088
4.27
3.91
4.36
0.66
7.762
10.715
9.31
4.39
7.199
4.6
5.408
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
5.636
1.99
7.18
4.366
4.82
1,6 3
9.1
6.6
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
Trimethylacetic acid
Trimethylamine
Tris(hydroxymethyl)- amin
Tryptophan
Tyramine
Tyrosine
Urea
Uric acid
Valine
Ochratoxin A
-1
0
0
-1
0
-1
0
-1
-1
-2
5.03
9.8
8.075
2.35
9.74
2.17
0.1
3.89
2.286
4.4
9.33
10.52
9.19
9.718
7.1
10.47
were obtained at 25 C and are thermodynamic ones (I=0), as required by the pH_calc module.
ot 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).
e on acid-base equilibrium
w York, 1976.
n Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, New York, 1963.
http://www.beloit.edu/~chem/Chem220/indicator/
pKa2 = logKpn-1
pKa3 = logKpn-2
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
pKa4
2.68
pKa5
6.11
Temperat.
Ionic
pKa6
strength
Formula
0
0
0
0
0.1
CH3COOH
NH3
H2CO3
H3C6H5O7
10.17
25
25
25
25
25
25
25
0
0
C10H16N2O8
NaOH
H3PO4
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
25
0
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
C7H9N
2.68
9.65
6.11
10.17
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
0.1
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
25
25
0
0
H2S
HSCN
C6H6O2
NH2OH
C7H6O3
C7H6O3
C3H6O3
0
0
0
0
0
0
0
0
0
0
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
C3H4N2
HIO3
10.334
25
25
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
25
25
0
0
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
H5IO6
C12H8N2
C8H11NO
28
25
18
25
25
25
25
25
25
25
25
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
25
25
25
25
25
20
25
25
25
25
25
25
25
25
25
0
0
0
0
0
0
0
0
0
0
0
0
0.1
0
0
9.25
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
C8H8O2
C8H8O2
Cl3CCOOH
(HOCH2CH2)3N
(CH3CH2)3NH
25
25
25
25
25
25
21
12
25
25
0
0
0
0.1
0
0
0
0
0
0
C5H10O2
(CH3)3NH
(HOCH2)3CNH3
C11H12N2O2
C8H11NO
C9H11NO3
CH4N2O
C5H4N4O3
C5H11NO2
_calc module.
reactions can occur for many combinations of two or more of the listed systems.
http://achpc50.chemie.uni-karlsruhe.de/Cours%20de%20Chris
http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html
http://www.iupac.org/publications/pac/2002/pdf/7411x2169.pdf
http://nvl.nist.gov/pub/nistpubs/jres/066/2/V66.N02.A06.pdf
Molar mass
g/mol
60.052
17.026
192.027
292.09
97.976
59.067
60.052
102.089
72.063
146.143
89.094
93.13
137.138
137.138
17.026
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
208.259
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
res/081/1/V81.N01.A03.pdf
res/066/2/V66.N02.A06.pdf