Copyright 1992 - 2007

Prof. Ivano G. R. Gutz

gutz@iq.usp.br

Version
Freeware for e
Since 1992

Cite, bookmark for new r

http://www2.iq.usp.br/docen

This freeware is a courtesy of

Dr. Ivano Gebhardt Rolf Gutz - Full Professor (since 1992)
Instituto de Qumica - Universidade de So Paulo, So Paulo, SP, Brazil
Head of the Chemistry Department of IQ-USP (2004-2006; 2006-2008)

Member of the Editorial Boards of Talanta and Electrochemistry Communic

Coordinator of the Chemistry Olympiad in So Paulo (2 million high school
Fellow of IUPAC
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 soluti

Simulation of simple and comple

generation of curves with equa

simulation of experimental ran

overlay of multiple simulated c

Data analysis of real and simulat

Evaluation of curves by interp

Applications

determination of concentration

Distribution of species and proto

Installation

Read the License first (place mouse o

Configure Microsoft Excel to medium s

The Regression module becomes ope

Regularly check for updated releases

Limitations
Version 3.2.3 (for MS-ExcelTM, English)
Freeware for educational and non-commercial use
Since 1992 (Turbo-Basic/DOS, Portuguese)

bookmark for new releases and link to

w2.iq.usp.br/docente/gutz/Curtipot_.html

Ionic strength and activity coefficient c

Experimental pH values are assumed

The author reserves the right not to be

Please report errors and incompatibilit

Fast Start

Click on the pH_calc tab, at the botton

Click on Calculate pH; clear all conce

Read local instructions in comment bo

Switch to the preloaded Simulation of

Find endpoints of your real or simulate

Play and learn with the Distribution m

Save your data, settings and results in

History

The software CurTiPot, version 1.0 for

Version 2 appeared in 1992. It is not lim

o Paulo, SP, Brazil

Version 3.0 for Excel is na evolution of

2006; 2006-2008)

Version 3.1 was translated to English a

ochemistry Communications

Interest in CurTiPot is growing: in No

(2 million high school students)

Countless copies are downloaded from

Version 3.2, released in December 200

CurTiPot was written almost durin

ures and uses of CurTiPot (hover on red mark at Q2 to read about the name and origins

on of aqueous solutions (>30 species in equilibrium)

f simple and complex acid-base titration curves - Virtual Titrator

n of curves with equally spaced data in pH or volume

of experimental random errors in pH and volume

multiple simulated curves for comparison

s of real and simulated curves

n of curves by interpolation, smoothing and automatic endpoint detection

tion of concentrations and refinement pKas by non-linear regression

of species and protonation of bases vs. pH and vs. volume

e first (place mouse on red dot at left); if you agree with all terms, you can use CurTiPot in educational and non-co

soft Excel to medium security (Tools/Macro/Security/Security level/Medium), open the curtipot_.xls file and activate

module becomes operational after activation of the Solver supplement; you can do this later

for updated releases at the authors site www2.iq.usp.br/docente/gutz (University of So Paulo, Brasil)

d activity coefficient corrections available in pH calc but not yet in other modules

values are assumed free of calibration, junction potential and alkaline errors of the sensor (to be corrected previo

ves the right not to be responsible for the correctness, completeness, accuracy and bug-free operation of the free

rors and incompatibilities of Curtipot (developed for Excel 9 and 10)

Use the e-mail:

calc tab, at the botton of the page; If you are a high shool student and can't grasp all the stuff at once, look for th

te pH; clear all concentrations and check the pH of water; test various solutions with one ore more species of the

uctions in comment boxes by placing the mouse on cells with red marks (like in Q2, Q13, Q15 and Q21 in this pag

loaded Simulation of the titration of phosphoric acid; start clicking on the buttons at the left of the figure; change

f your real or simulated curves with Evaluation. There are buttons to load the last titration curve from Simulation

ith the Distribution module; enjoy the Graphs before you advance to the less simple but more powerful Regress

settings and results in Curtipot_anyname.xls files to preserve the original software (optionally deleting unused spr

rTiPot, version 1.0 for DOS (Disk Operating System, Microsoft), was created in 1991 in Turbo Basic and launched

red in 1992. It is not limited to volumetry, accepting data from titrations with coulometric generation of reactants.

xcel is na evolution of the DOS version. A new Regression module is the highlight. It was released in 2006 (in Po

translated to English and launched in May 1st, 2006, in the site www2.iq.usp.br/docente/gutz/Curtipot_.html.

iPot is growing: in November 2006, over 2000 copies were downloaded from the author's site.

s are downloaded from over one hundred software distribution sites

ased in December 2006, includes a separate pH_cal module.

written almost during weekends and holidays, in So Paulo and, sometimes, at the beach:

ut the name and origins of the program)

ot in educational and non-commercial applications

curtipot_.xls file and activate the macros

o Paulo, Brasil)

nsor (to be corrected previously for most accurate results)

ug-free operation of the freeware CurTiPot

gutz@iq.usp.br

the stuff at once, look for the pH at the dark blue cell H21;

one ore more species of the preloaded acid-base systems;

13, Q15 and Q21 in this page);

he left of the figure; change some concentrations afterwards;

ation curve from Simulation;

but more powerful Regression to fit concentrations and pKas;

tionally deleting unused spreadsheets, but not the this first one);

n Turbo Basic and launched in 1992.

c generation of reactants.

was released in 2006 (in Portuguese).

te/gutz/Curtipot_.html.

es, at the beach:

0.1

pH Calculator

Solution composition - reagents added, in mol/L

Acid / Base
protonation
[B]

EDTA

HCl

Phosphoric
acid

Fill out concentration of ingredients; Enter; Click button B18

Acetic acid

Citric acid

Alanine

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

Acetic acid

Citric acid

Alanine

0.000E+00

0.000E+00

0.000E+00

Results at chemical equilibrium

Ionic strength

0.2220

H+

Correction of ionic strength effects

0.743

Equilibrium concentration of species, in mol/L

Acid / Base
protonation

EDTA

HCl

Phosphoric
acid

[B]

1.221E-06

[HB]

6.100E-02

[H2B]

3.900E-02

[H3B]

4.018E-07

[H4B]
[H5B]
[H6B]
[HiB]

0.000E+00

0.000E+00

1.000E-01

Species distribution (fractional composition, in %)

Acid / Base
protonation

EDTA

HCl

at pH = 7.006

Phosphoric
acid

Acetic acid

Citric acid

and p[H] =
Alanine

%B

0.53

100.00

0.00

99.58

94.73

0.19

% HB
% H2 B

96.69

0.00

61.00

0.42

5.26

99.81

2.78

39.00

0.01

0.00

% H3 B

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

Activity coefficient () of species

Acid / Base
protonation

100.00

100.00

100.00

at pH = 7.006

and I =

EDTA

HCl

Phosphoric
acid

Acetic acid

Citric acid

Alanine

B
HB
H2B
H3B
H4B
H5B
H6B

0.009

0.743

0.069

0.743

0.069

0.743

0.069

1.000

0.304

1.000

0.304

1.000
0.743

Electrolyte

Na+

K+

Ca++

Cl-

NO3-

ClO4-

0.743

0.743

0.304

0.743

0.743

0.743

0.304

0.743

0.743

0.743

1.000

1.000

1.000
0.743
0.304

Average protonation (h) of (conjugated) bases

Acid / Base

EDTA

HCl

1.022

0.000

Phosphoric
acid
1.390

at pH = 7.006
Acetic acid

Citric acid

Alanine

0.004

0.053

0.998

pKas of acids HiB (in inverted order) or pKw-pKb of bases B

read comment

ients; Enter; Click button B18.

Carbonic
acid

Acid / Base
Charge of B
pKan = logKp1

pKan-1 = logKp2
pKan-2 = logKp3
pKan-3 = logKp4
pKan-4 = logKp5

Change freely or load values from the database

Phosphoric
EDTA
HCl
Acetic acid
acid
-4
-1
-3
-1
10.170

-7.000

12.350

6.110

7.199

2.680

2.1480

4.757

2.000
1.500

pKan-5 = logKp6

0.000

1.000E-01

Electrolyte

Na+

K+

Ca++

Cl-

1.390E-01

Ion charge

-1

-0.161

pKw

13.997

Davies equation parameters

Color coding

for activity coefficient estimation

0

n o t

c h a n g e

0.161

0.509

Change criteriously

0.300

Fill out, change or leave blank

'-log of ion activities

7.006

D o

'-log of ion concentrations

pOH

6.991

p[H]

6.877

p[OH]

6.862

Stepwise apparent constants recalculated for I = 0.22200

Carbonic
acid

[H+]

Acid / Base

EDTA

HCl

Phosphoric
acid

Acetic acid

1.79E-07

Charge of B
pK'an = logK'p1

-4

-1

-3

-1

9.137

-7.258

11.575

4.499

[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

5.335

6.683

2.164

1.8898

1.742
1.500

pK'an-5 = logK'p6

0.258

1.000E-01

pK'w

13.739

100.00
0.2220
Carbonic
acid
0.304
0.743
1.000

Carbonic
acid
1.140

o t

Overall protonation constants = p = Kp (calculated by the program)

pKa(n) = -log Kd(HB-->B) = log Kp(1)
Citric acid

Alanine

-3

-1

Carbonic
acid
-2

6.396

9.867

10.329

4.761

2.348

6.352

3.1280

NO3-

ClO4-

-1

-1

Acid / Base

EDTA

HCl

Charge of B

-4

-1

p1
p2
p3
p4
p5
p6

1.48E+10

1.00E-07

Phosphoric
acid
-3
2.24E+12

1.91E+16

3.54E+19

9.12E+18

4.98E+21

9.12E+20
2.88E+22
2.88E+22

Kw

1.01E-14

c h a n g e

e criteriously

hange or leave blank

No ion-ion interaction corrections (unity activity coefficients)

"pH"

7.393

"pOH"

6.604
Overall apparent protonation constants recalculated for I =

Citric acid

Alanine

Carbonic
acid

Acid / Base

EDTA

HCl

Phosphoric
acid

-3

-1

-2

Charge of B

-4

-1

-3

5.621

9.609

9.813

4.245

2.348

6.094

2.8698

'p1
'p2
'p3
'p4
'p5
'p6
K'w

1.37E+09

5.52E-08

3.76E+11

2.97E+14

1.81E+18

4.32E+16

1.40E+20

2.39E+18
7.54E+19
1.37E+20
1.82E-14

culated by the program)

Acetic acid

Citric acid

Alanine

-1

-3

-1

5.71E+04

Carbonic
acid
-2

2.49E+06

7.36E+09

2.13E+10

1.44E+11

1.64E+12

4.80E+16

1.93E+14

stants recalculated for I = 0.22200

Acetic acid

Citric acid

Alanine

Carbonic
acid

-1

-3

-1

-2

3.15E+04

4.18E+05

4.06E+09

6.49E+09

7.34E+09

9.05E+11

8.06E+15

5.44E+12

Virtual Titrator Simulation of curves

Sample (titrand) and standard (titrant) composition (concentrations in mol/L)
Titrand

EDTA

[B]
[HB]
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
[HiB]
[H]

0
0

Titrant

Strong ac.

Phosphoric
acid

HCl

Acetic acid

Citric acid

L-Glutamic
acid

0
0

0
0

0
0

0.05

[B]
[HB]
[H2B]

0
0

0.05
0.15

Strong base Carbonic acid

Volumes of titrand and titrant (in mL)

0.1

[B]
[H]

0
0

Initial "pH"

1.806

0.1
0

1.00E-01
0.00E+00

0
0

14

Titrand
Dispensed

Water
added

20

Titrant max.

50.00

N of titrant additions

50

Titrations of hydrochloric, phosphoric and glutamic ac

(20 mL, 0.05 mol/L, with NaOH 0.1 mol/L)

12
10

p[H]

8
6
4
2

Data ID on curves
Copying curves
Resizing axis

Other graphics
Data analysis
Vadd

10

"pH"

Vadd

"pH"

(mL)

simulated

with "error"
(do not use)

simulated
with "error"

0.000
2.157
4.096
5.754

1.806
2.020
2.235
2.449

[H]

20
CHtot =
CHcalc

1.563E-02
9.540E-03
5.822E-03
3.553E-03

1.500E-01
1.354E-01
1.245E-01
1.165E-01

Dill. ratio
Titrand
(sample)
1.000E+00
9.026E-01
8.300E-01
7.766E-01

Volume of t3

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

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

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
1.553E-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

1.108E-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

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 acids HiB (inverted order) or pKw-pKb of bases B

read comment

Titrand
Carbonic
acid

5.000E-02
1.500E-01

0
0

Acid / Base
Name
Charge of B
pKan = logKp1
pKan-1 = logKp2
pKan-2 = logKp3
pKan-3 = logKp4
pKan-4 = logKp5
pKan-5 = logKp6
pKw

EDTA

HCl

-4
10.170
6.110
2.680
2.000
1.500
0.000
13.997

-1
-7.000

Phosphoric
acid
-3
12.350
7.199
2.1480

and and titrant (in mL)

Change the pKas freely or load values fr

Sum
(initial vol.)

20.00

N of titrant additions

Dispersion simulation
S pH=
0.000
S Vol=
0.000

Titration speed
Slower
Faster

0
delay (s)

D o n o t c h a n g e
Change criteriously
Fill out, change or leave blank

phosphoric and glutamic acids

with NaOH 0.1 mol/L)

20

30
Volume of titrant
(mL)
Dill. ratio
Titrant
(buret)
0.000E+00
9.735E-02
1.700E-01
2.234E-01

40

h1

h2

EDTA

HCl

50
h3

Phosphoric
acid
2.6873
2.5729
2.4501
2.3331

60

h4

h5

Acetic acid

Citric acid

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

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

w-pKb of bases B
Titrant
Acetic acid

Citric acid

-1
4.757

-3
6.396
4.761
3.1280

L-Glutamic
acid
-2
9.950
4.420
2.2300

Carbonic acid

Strong Acid

Strong Base

-2
10.329
6.352

-1
-6

-1
15.742

hange the pKas freely or load values from the database

Change carefully, if necessary

Color coding
D o n o t c h a n g e
Change criteriously
Fill out, change or leave blank

60
h6

h7

h1 titrant

h2 titrant

h3 titrant

L-Glutamic
acid

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
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
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

Overall protonation constants = p = Kp (calculated by the program)

Titrand
Carbonic ac.

Acid / Base

EDTA

HCl

-2
10.100
6.300

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

-3
1.000E-07

p1
p2
p3
p4
p5
p6
Kw

if necessary

Phosphoric
acid
-2
2.239E+12
3.540E+19
4.977E+21

Acetic acid
-1
5.715E+04

pKa(n) = -log Kd(HB-->B) = log Kp(1)

Titrant
Citric acid
0
2.489E+06
1.435E+11
1.928E+14

L-Glutamic
acid
-1
8.913E+09
2.344E+14
3.981E+16

Carbonic acid

Strong Acid

Strong Base

Carbonic ac.

-2
2.133E+10
4.797E+16

-1
1.000E-06

-1
5.517E+15

-2
1.259E+10
2.512E+16

Retained curves, formelrly simulated

Vol
pH
Vol
pH
1
0
2.049407
3.938869
5.618284

1.838538
0 1.30103
2.050888 3.165531 1.530137
2.263239 5.551868 1.759245
2.475589 7.205499 1.988352

Vol

pH

Vol

7.032329
8.170884
9.08299
9.858687
10.60375
11.41871
12.37769
13.50223
14.74101
15.98032
17.09362
17.99712
18.67074
19.14162
19.45613
19.65993
19.78955
19.87128
19.92293
19.95629
19.97918
19.99705
20.01421
20.0348
20.06374
20.10787
20.17736
20.28762
20.46167
20.73226
21.1421
21.7385
22.55746
23.59709
24.79377
26.02813
27.17152
28.14247
28.93161
29.59039
30.21046
30.91664
31.88401
33.38986
35.93712
40.57981
50

2.687939
2.900289
3.112639
3.32499
3.53734
3.74969
3.96204
4.174391
4.386741
4.599091
4.811441
5.023791
5.236142
5.448492
5.660842
5.873192
6.085542
6.297893
6.510243
6.722593
6.934943
7.147293
7.359644
7.571994
7.784344
7.996694
8.209045
8.421395
8.633745
8.846095
9.058445
9.270796
9.483146
9.695496
9.907846
10.1202
10.33255
10.5449
10.75725
10.9696
11.18195
11.3943
11.60665
11.819
12.03135
12.2437
12.45605

8.285625
8.964158
9.380021
9.631052
9.781198
9.870507
9.923457
9.954788
9.973306
9.984243
9.990701
9.994512
9.996762
9.99809
9.998873
9.999336
9.99961
9.999772
9.99987
9.999931
9.999971
10
10.00004
10.00008
10.00015
10.00026
10.00045
10.00076
10.00129
10.00218
10.0037
10.00627
10.01063
10.01802
10.03054
10.0518
10.0879
10.14927
10.25386
10.43277
10.74088
11.27756
12.23125
13.98773
17.44677
25.25432
50

2.21746
2.446567
2.675675
2.904782
3.13389
3.362997
3.592105
3.821212
4.05032
4.279427
4.508535
4.737642
4.96675
5.195857
5.424965
5.654072
5.88318
6.112287
6.341395
6.570502
6.79961
7.028717
7.257825
7.486932
7.71604
7.945147
8.174255
8.403362
8.63247
8.861577
9.090685
9.319792
9.5489
9.778007
10.00711
10.23622
10.46533
10.69444
10.92354
11.15265
11.38176
11.61087
11.83997
12.06908
12.29819
12.5273
12.7564

pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

10

10

11

11

12

12

13

pH
13

Evaluation of Real and Simulated Titration Data by Derivatives w

Interpolation and smoothing by cubic splines

Degree of smoothing
(0 to 100%)
Interpolated points

2.201
2.392
2.697
2.878
3.054
3.207
3.462
3.631
3.790
4.077
4.162
4.275
4.759
5.169
5.083
5.113
5.443
5.606
5.840
6.024
6.174
6.377
6.628
6.820
7.032
7.268
7.433
7.652
7.800
7.972
8.210
8.339
8.641
8.756
8.943
9.366
9.456
9.778
9.947
9.873
10.151
10.421
10.688
10.880
11.062

Interp. Vol.

Fitted pH

dpH/dV

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

2.1986
2.2297
2.2631
2.3013
2.3464
2.4010
2.4660
2.5375
2.6108
2.6812
2.7447
2.8020
2.8559
2.9089
2.9635
3.0216
3.0975
3.2372
3.5153
4.0530
4.8852
5.5927
5.9863
6.1745
6.2735
6.3520
6.4305
6.5147
6.5969
6.6691
6.7309
6.7859
6.8375
6.8883
6.9391
6.9904
7.0430
7.0967
7.1500
7.2013
7.2488
7.2909
7.3291
7.3662
7.4055

0.0608
0.0631
0.0701
0.0817
0.0980
0.1189
0.1367
0.1450
0.1439
0.1333
0.1187
0.1092
0.1050
0.1058
0.1108
0.1211
0.1962
0.3810
0.7595
1.4053
1.6911
1.0708
0.5300
0.2516
0.1661
0.1503
0.1631
0.1676
0.1549
0.1316
0.1144
0.1043
0.1010
0.1004
0.1009
0.1027
0.1055
0.1066
0.1042
0.0983
0.0891
0.0785
0.0735
0.0746
0.0819

d2pH/dV2
0.0000
0.0046
0.0092
0.0138
0.0184
0.0223
0.0129
0.0036
-0.0058
-0.0151
-0.0120
-0.0068
-0.0016
0.0029
0.0070
0.0254
0.1232
0.2682
0.5074
0.6978
-0.4062
-0.6483
-0.3995
-0.1732
-0.0319
0.0004
0.0131
-0.0040
-0.0211
-0.0205
-0.0135
-0.0065
-0.0012
0.0000
0.0011
0.0023
0.0027
-0.0007
-0.0041
-0.0075
-0.0109
-0.0080
-0.0019
0.0042
0.0102

14.0000

100

rough data

12.0000
10.0000
8.0000

pH

0.000
2.498
4.617
6.278
7.499
8.354
8.934
9.318
9.569
9.734
9.844
9.922
9.984
10.042
10.109
10.198
10.329
10.526
10.826
11.281
11.956
12.930
14.273
16.015
18.100
20.372
22.606
24.592
26.205
27.423
28.292
28.888
29.286
29.548
29.721
29.837
29.919
29.984
30.045
30.117
30.213
30.354
30.571
30.907
31.430

pH

6.0000
4.0000
2.0000
0.0000
0.0000

10.0000

smoothed data derivative

2.0000

1.5000

1.0000

dpH/dV

Volume

90

0.5000

0.0000
0.0000

10.0000

-0.5000

-1.0000

How to change the axis of a curve

How to copy/paste a curve
Data ID on curves

32.243
33.501
35.430
38.375
42.886
50.000

11.134
11.428
11.597
11.822
11.958
12.199

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

7.4500
7.5008
7.5551
7.6097
7.6614
7.7092
7.7565
7.8067
7.8631
7.9284
8.0064
8.1166
8.3040
8.6824
9.3568
10.1812
10.7658
11.0589
11.1804
11.2416
11.3118
11.3873
11.4535
11.5076
11.5533
11.5950
11.6363
11.6774
11.7174
11.7553
11.7902
11.8210
11.8471
11.8690
11.8872
11.9026
11.9157
11.9273
11.9381
11.9487
11.9599
11.9721
11.9855
11.9998
12.0150
12.0311
12.0479
12.0653
12.0834
12.1019
12.1209
12.1402
12.1598
12.1795

0.0950
0.1052
0.1089
0.1062
0.0977
0.0930
0.0953
0.1047
0.1197
0.1396
0.1771
0.2686
0.5180
1.0185
1.6264
1.4747
0.8374
0.3674
0.1482
0.1239
0.1493
0.1444
0.1178
0.0974
0.0852
0.0813
0.0818
0.0806
0.0775
0.0724
0.0654
0.0564
0.0473
0.0395
0.0330
0.0280
0.0243
0.0219
0.0210
0.0213
0.0231
0.0253
0.0274
0.0293
0.0310
0.0326
0.0340
0.0352
0.0363
0.0372
0.0379
0.0385
0.0389
0.0391

0.0133
0.0069
0.0005
-0.0059
-0.0082
-0.0012
0.0058
0.0125
0.0173
0.0221
0.0627
0.1185
0.3787
0.6033
0.3861
-0.5516
-0.5876
-0.3302
-0.1181
0.0400
0.0101
-0.0198
-0.0243
-0.0161
-0.0080
0.0001
-0.0003
-0.0022
-0.0041
-0.0060
-0.0079
-0.0097
-0.0084
-0.0070
-0.0057
-0.0043
-0.0030
-0.0016
-0.0003
0.0011
0.0023
0.0021
0.0020
0.0018
0.0016
0.0015
0.0013
0.0011
0.0010
0.0008
0.0007
0.0005
0.0003
0.0002

50.0000

12.1993

0.0392

0.0000

ta by Derivatives with Interpolation

Fitting range (zoom)

Optional: ---->

Inflection
auto-finder

Initial volume

0.000

Maximum

Final volume

50.000

Minimum

rough data

Volume

dpH/dV

9.9698982 1.75260684

smoothed data

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 (sV=0.05
mL and spH=0.05)

10.0000

20.0000

30.0000

40.0000

50.0000

60.0000

40.0000

50.0000

60.0000

Volume (mL)

moothed data derivative

10.0000

hange the axis of a curve

opy/paste a curve

2nd derivative

20.0000

30.0000

Volume (mL)

Assisted calculation of concentrations (optional)

Vol. of titrand (sample)

Concentration of

Sample

Water

Total

20

20

Vol. Inflection
9.97
29.96

n (mols)
0.000997
0.002996

1
2
3
4
5
6
7
8
9
10

60.0000

60.0000

titrant (mol/L)
0.1
delta n
[species]
0.000997 0.04985
0.001999 0.09995

Distribution Diagrams and Protonation Curves

Acid-base system selection

Click with right mouse button on any gray cell to generate curves

Simulation setup

EDTA

HCl

Phosphoric
acid

Acetic acid

Citric acid

Regression setup

Citric acid

Phosphoric
acid

Ascorbic acid

Acetic acid

Ammonia

The curves plotted aginst Volume are significant only for acids/bases present in the titration (including traces of visual ind
To follow color transition of a visual indicator, fill out their pKa(s) and right click "new HiB"
Hover the mouse on any curve to identify it (e.g., "alfa 2" corresponds to the diprotonated base)

1.0000

Distribution of HiB species

HiB

0.8000

0.6000

0.4000

0.2000

0.0000
1.000
0.000

0.8

0.6

0.4

0.2

3.000
2.000

5.000
4.000

7.000
9.000
11.000
13.000
6.000
10.000
12.000
14.000
pH8.000

Distribution of HiB species during titration

0.4

0.2

0
10

Protonation of B

20

30
Volume
(mL)

Average protonation (h) of the (conjugated) base

3.500
3.000
2.500
2.000
1.500
1.000
0.500
0.000
1.000
0.000

3.000
2.000

5.000
4.000

7.000
6.000
pH

9.000
11.000
13.000
8.000
10.000
12.000
14.000

Overall
protonation

pKa or log Kp for all plots

ny gray cell to generate curves

pKa - invert order

constants

L-Glutamic
acid

Carbonic acid

new HiB

pKn = logKp1

12.3500

HCl

Carbonic acid

new HiB

pKn-1 = logKp2

7.1990

pKn-2 =
pKn-3 =
pKn-4 =
pKn-5 =

2.1480

3
4
5
6

tion (including traces of visual indicator)

11.000
13.000
12.000
14.000

n=3

fill out the pKas

for new HiBs

logKp3
logKp4
logKp5
logKp6

HiB

Distribution of HiB species

-1

log ai

-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 10.00011.00012.00013

HiB B

14

p
H

How to change the axis of a curve

How to copy/paste a curve
Data ID on curves

B
HB
H2B
H3B
H4B
H5B
H6B

1.000
13.000
12.000
14.000

40
Protonation of B

30
Volume
(mL)

50

60

Average protonation (h) during titration

2.5
2
1.5
1
0.5
0
0

10

20

30
Volume (mL)

40

50

 HiB

p
2.24E+12
3.54E+19
4.98E+21

000 10.00011.00012.00013.00014.000

o change the axis of a curve

o copy/paste a curve

Molar fraction of each species as a funciton of pH

pH
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

h
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

alpha 0

alpha 1

HB

0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000

0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0001
0.0001
0.0002
0.0002
0.0004
0.0006
0.0010
0.0016
0.0025
0.0040
0.0063
0.0099
0.0156
0.0246
0.0384
0.0595
0.0911
0.1371
0.2011
0.2852
0.3874
0.5006

alpha 2
H2B
0.0071
0.0111
0.0176
0.0275
0.0429
0.0664
0.1013
0.1516
0.2207
0.3097
0.4156
0.5299
0.6411
0.7390
0.8177
0.8767
0.9184
0.9468
0.9657
0.9778
0.9855
0.9902
0.9929
0.9940
0.9938
0.9923
0.9892
0.9838
0.9751
0.9614
0.9404
0.9088
0.8629
0.7988
0.7148
0.6126
0.4994

alpha 3
H3B
0.9929
0.9889
0.9824
0.9725
0.9571
0.9336
0.8987
0.8484
0.7793
0.6903
0.5844
0.4701
0.3589
0.2610
0.1822
0.1233
0.0815
0.0530
0.0341
0.0218
0.0139
0.0088
0.0056
0.0035
0.0022
0.0014
0.0009
0.0006
0.0003
0.0002
0.0001
0.0001
0.0000
0.0000
0.0000
0.0000
0.0000

14

pH

0
40

50

60

7.400
7.600
7.800
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

1.386
1.284
1.200
1.136
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

0.0000
0.0000
0.0000
0.0000
0.0001
0.0001
0.0002
0.0003
0.0004
0.0007
0.0011
0.0018
0.0028
0.0044
0.0070
0.0111
0.0175
0.0274
0.0428
0.0661
0.1009
0.1510
0.2199
0.3088
0.4145
0.5287
0.6401
0.7381
0.8171
0.8762
0.9182
0.9468
0.9657
0.9781

0.6137
0.7157
0.7996
0.8634
0.9092
0.9407
0.9616
0.9753
0.9840
0.9894
0.9926
0.9943
0.9947
0.9940
0.9920
0.9883
0.9821
0.9724
0.9571
0.9338
0.8991
0.8490
0.7801
0.6912
0.5855
0.4712
0.3599
0.2619
0.1829
0.1238
0.0818
0.0532
0.0343
0.0219

0.3863
0.2843
0.2004
0.1365
0.0907
0.0592
0.0382
0.0244
0.0156
0.0099
0.0062
0.0039
0.0025
0.0016
0.0010
0.0006
0.0004
0.0002
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
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000

Molar fraction of each species during titration

alpha 4
H4B

alpha 5
H5B

alpha 6
H6B

alpha 0

alpha 1

Vol

pH

HB

0
2.157614
4.096958
5.755102
7.078253
8.061853
8.750105
9.210199
9.508298
9.697834
9.817529
9.89385
9.944514
9.981636
10.01425
10.05032
10.09858
10.17046
10.28233
10.45808
10.7315
11.14655
11.75153
12.58207
13.63273
14.83232
16.05155
17.15269
18.04606
18.70999
19.17208
19.47944
19.67823
19.8052
19.88687
19.94159
19.98222

1.805933
2.02049
2.235047
2.449604
2.664161
2.878718
3.093275
3.307832
3.522389
3.736947
3.951504
4.166061
4.380618
4.595175
4.809732
5.024289
5.238846
5.453403
5.66796
5.882517
6.097074
6.311632
6.526189
6.740746
6.955303
7.16986
7.384417
7.598974
7.813531
8.028088
8.242645
8.457202
8.67176
8.886317
9.100874
9.315431
9.529988

2.687322
2.572874
2.45005
2.333024
2.233499
2.156713
2.101796
2.064602
2.040308
2.024774
2.014913
2.008575
2.004302
2.001075
1.99811
1.994684
1.989968
1.982848
1.971702
1.954153
1.926826
1.88533
1.824839
1.741789
1.636726
1.516771
1.394852
1.284745
1.195418
1.129041
1.082861
1.052169
1.032364
1.019787
1.011817
1.006668
1.003134

3.6E-017
1.3E-016
4.6E-016
1.5E-015
4.6E-015
1.4E-014
3.9E-014
1.1E-013
3.0E-013
8.2E-013
2.2E-012
6.0E-012
1.6E-011
4.4E-011
1.2E-010
3.1E-010
8.4E-010
2.2E-009
5.9E-009
1.6E-008
4.1E-008
1.1E-007
2.6E-007
6.3E-007
1.5E-006
3.2E-006
6.6E-006
1.3E-005
2.3E-005
4.1E-005
7.2E-005
0.000121
0.000203
0.000337
0.000556
0.000916
0.001504

1.3E-006
2.8E-006
6.0E-006
1.2E-005
2.2E-005
4.0E-005
7.0E-005
0.00012
0.000202
0.000336
0.000557
0.000917
0.001508
0.002475
0.004055
0.006635
0.010833
0.017638
0.028591
0.046023
0.073278
0.11473
0.175195
0.258229
0.363281
0.483228
0.605137
0.715231
0.804536
0.870876
0.916996
0.947589
0.967231
0.97954
0.987071
0.991501
0.993858

20.01859
20.05964
20.11549
20.19992
20.33362
20.54905
20.89774
21.46139
22.36894
23.82454
26.16296
29.99273
36.65195
50

9.744545
9.959102
10.17366
10.38822
10.60277
10.81733
11.03189
11.24644
11.461
11.67556
11.89012
12.10467
12.31923
12.53379

1.000365
0.997685
0.99444
0.989844
0.982812
0.971745
0.95428
0.927058
0.885698
0.825373
0.742504
0.637593
0.517711
0.395758

0.002467
0.004042
0.006612
0.010795
0.017575
0.028489
0.04586
0.073025
0.114351
0.174655
0.257512
0.362415
0.482293
0.604244

0.9947
0.994231
0.992336
0.988566
0.982037
0.971277
0.954
0.926892
0.885601
0.825318
0.742473
0.637577
0.517703
0.395754

uring titration
alpha 2
H2B
0.312675
0.427121
0.549938
0.666952
0.766456
0.843207
0.898063
0.935158
0.959288
0.974553
0.983974
0.98959
0.992682
0.993975
0.993779
0.992046
0.988365
0.981876
0.971116
0.953801
0.926618
0.885209
0.82477
0.741752
0.636708
0.516764
0.394854
0.284755
0.19544
0.129083
0.082932
0.05229
0.032566
0.020124
0.012373
0.007583
0.004638

alpha 3
H3B
0.687323
0.572876
0.450056
0.333036
0.233521
0.156753
0.101867
0.064722
0.04051
0.025111
0.01547
0.009493
0.00581
0.00355
0.002165
0.001319
0.000802
0.000486
0.000293
0.000176
0.000104
6.1E-005
3.5E-005
1.9E-005
9.9E-006
4.9E-006
2.3E-006
1.0E-006
4.2E-007
1.7E-007
6.7E-008
2.6E-008
9.8E-009
3.7E-009
1.4E-009
5.2E-010
1.9E-010

alpha 4
H4B

alpha 5
H5B

alpha 6
H6B

scaling

scaling

pH/14

n*pH/14

0.128995
0.144321
0.159646
0.174972
0.190297
0.205623
0.220948
0.236274
0.251599
0.266925
0.28225
0.297576
0.312901
0.328227
0.343552
0.358878
0.374203
0.389529
0.404854
0.42018
0.435505
0.450831
0.466156
0.481482
0.496807
0.512133
0.527458
0.542784
0.558109
0.573435
0.58876
0.604086
0.619411
0.634737
0.650062
0.665388
0.680713

0.386986
0.432962
0.478939
0.524915
0.570892
0.616868
0.662845
0.708821
0.754798
0.800774
0.846751
0.892727
0.938704
0.98468
1.030657
1.076633
1.12261
1.168586
1.214563
1.260539
1.306516
1.352492
1.398469
1.444446
1.490422
1.536399
1.582375
1.628352
1.674328
1.720305
1.766281
1.812258
1.858234
1.904211
1.950187
1.996164
2.04214

[H]
0.00
-0.20
-0.40
-0.60
-0.80
-1.00
-1.20
-1.40
-1.60
-1.80
-2.00
-2.20
-2.40
-2.60
-2.80
-3.00
-3.20
-3.40
-3.60
-3.80
-4.00
-4.20
-4.40
-4.60
-4.80
-5.00
-5.20
-5.40
-5.60
-5.80
-6.00
-6.20
-6.40
-6.60
-6.80
-7.00
-7.20

0.002832
0.001727
0.001052
0.000639
0.000388
0.000234
0.00014
8.3E-005
4.8E-005
2.8E-005
1.5E-005
7.9E-006
3.9E-006
1.8E-006

7.2E-011
2.7E-011
9.9E-012
3.7E-012
1.4E-012
5.0E-013
1.8E-013
6.6E-014
2.4E-014
8.2E-015
2.7E-015
8.8E-016
2.6E-016
7.5E-017

0.696039
0.711364
0.72669
0.742015
0.757341
0.772666
0.787992
0.803317
0.818643
0.833968
0.849294
0.864619
0.879945
0.895271

2.088117
2.134093
2.18007
2.226046
2.272023
2.317999
2.363976
2.409952
2.455929
2.501905
2.547882
2.593858
2.639835
2.685812

-7.40
-7.60
-7.80
-8.00
-8.20
-8.40
-8.60
-8.80
-9.00
-9.20
-9.40
-9.60
-9.80
-10.00
-10.20
-10.40
-10.60
-10.80
-11.00
-11.20
-11.40
-11.60
-11.80
-12.00
-12.20
-12.40
-12.60
-12.80
-13.00
-13.20
-13.40
-13.60
-13.80
-14.00

logarithm of molar fraction of each species as a funciton of pH

[OH]
-14.00
-13.80
-13.60
-13.40
-13.20
-13.00
-12.80
-12.60
-12.40
-12.20
-12.00
-11.80
-11.60
-11.40
-11.20
-11.00
-10.80
-10.60
-10.40
-10.20
-10.00
-9.80
-9.60
-9.40
-9.20
-9.00
-8.80
-8.60
-8.40
-8.20
-8.00
-7.80
-7.60
-7.40
-7.20
-7.00
-6.80

alpha 0

alpha 1

HB

-49.96628
-48.58885
-47.21379
-45.84246
-44.47688
-43.12014
-41.77669
-40.4527
-39.15609
-37.89593
-36.68088
-35.51694
-34.40537
-33.34227
-32.31997
-31.32934
-30.36178
-29.41027
-28.46958
-27.53602
-26.60714
-25.68135
-24.75765
-23.83548
-22.91462
-21.99509
-21.0772
-20.16163
-19.24949
-18.34259
-17.44367
-16.55678
-15.68763
-14.8437
-14.03387
-13.26711
-12.55032

-21.52935
-20.61244
-19.6979
-18.78708
-17.88202
-16.9858
-16.10287
-15.23939
-14.4033
-13.60366
-12.84913
-12.1457
-11.49465
-10.89207
-10.33028
-9.800169
-9.293128
-8.802136
-8.321956
-7.848917
-7.380556
-6.915278
-6.452096
-5.99045
-5.530101
-5.071085
-4.613719
-4.158662
-3.707043
-3.260658
-2.822254
-2.395883
-1.987246
-1.603834
-1.254524
-0.948283
-0.692005

alpha 2
H2B
-4.95304
-4.496645
-4.042626
-3.592322
-3.147782
-2.712074
-2.289658
-1.886703
-1.511127
-1.171999
-0.877988
-0.635076
-0.444541
-0.302478
-0.201212
-0.131614
-0.085091
-0.054616
-0.034952
-0.02243
-0.014586
-0.009825
-0.00716
-0.006031
-0.006199
-0.0077
-0.010851
-0.016311
-0.02521
-0.039341
-0.061454
-0.0956
-0.147481
-0.224585
-0.335792
-0.490069
-0.694307

alpha 3
H3B
-0.007087
-0.011209
-0.017707
-0.02792
-0.043897
-0.068706
-0.106807
-0.164369
-0.24931
-0.370699
-0.537205
-0.754811
-1.024792
-1.343247
-1.702497
-2.093417
-2.50741
-2.937452
-3.378306
-3.826301
-4.278974
-4.73473
-5.192582
-5.65197
-6.112655
-6.574673
-7.038341
-7.504318
-7.973733
-8.448382
-8.931012
-9.425675
-9.938072
-10.47569
-11.04742
-11.66221
-12.32697

alpha 4
H4B

alpha 5
H5B

alpha 6
H6B

-6.60
-6.40
-6.20
-6.00
-5.80
-5.60
-5.40
-5.20
-5.00
-4.80
-4.60
-4.40
-4.20
-4.00
-3.80
-3.60
-3.40
-3.20
-3.00
-2.80
-2.60
-2.40
-2.20
-2.00
-1.80
-1.60
-1.40
-1.20
-1.00
-0.80
-0.60
-0.40
-0.20
0.00

-11.88608
-11.27176
-10.70042
-10.16309
-9.650894
-9.156365
-8.673816
-8.199204
-7.729788
-7.263771
-6.800016
-6.337843
-5.876902
-5.417105
-4.958603
-4.501821
-4.047541
-3.597045
-3.152341
-2.716467
-2.293854
-1.890645
-1.514737
-1.175189
-0.880685
-0.637241
-0.446187
-0.303664
-0.20202
-0.132128
-0.085375
-0.05471
-0.034866
-0.02214

-0.488286
-0.334478
-0.223655
-0.146841
-0.095166
-0.061154
-0.039122
-0.025027
-0.016128
-0.010628
-0.00739
-0.005734
-0.00531
-0.00603
-0.008045
-0.01178
-0.018017
-0.028038
-0.043851
-0.068494
-0.106398
-0.163706
-0.248315
-0.369285
-0.535297
-0.752371
-1.021833
-1.339828
-1.6987
-2.089325
-2.503089
-2.932941
-3.373615
-3.821406

-0.951106
-1.257815
-1.607509
-1.991212
-2.400053
-2.826559
-3.265043
-3.711466
-4.163084
-4.618101
-5.075379
-5.534241
-5.994334
-6.455571
-6.918103
-7.382355
-7.849109
-8.319647
-8.795977
-9.281137
-9.779558
-10.29738
-10.84251
-11.424
-12.05053
-12.72812
-13.4581
-14.23661
-15.056
-15.90714
-16.78142
-17.67179
-18.57298
-19.48129

-13.04428
-13.81151
-14.62172
-15.46594
-16.3353
-17.22232
-18.12132
-19.02826
-19.9404
-20.85593
-21.77373
-22.6931
-23.61372
-24.53547
-25.45852
-26.38329
-27.31056
-28.24161
-29.17846
-30.12414
-31.08308
-32.06142
-33.06706
-34.10906
-35.19611
-36.33422
-37.52471
-38.76374
-40.04365
-41.35531
-42.69011
-44.04099
-45.4027
-46.77153

Titration curves and first derivatives overlay

Source of data to plot/overlay
Simulation
0

Evaluation
1

Regression
1

14

dpH/dV
0

Simul.
0 with dispersion

dpH/dV
0

dpH/dV
1

Eval.0 with smoothing

dpH/dV
0

dpH/dV
0

Regression
fit
0

dpH/dV
0

Update curve(s) after any

How to change the axis of
How to copy/paste a curve

Titration curve(s) and/or derivative(s)

12

pH

10
8
6
4
2
0
-2

10

20

30
Titrant Volume (mL)

Update curve(s) after any change in the Simulation, Evaluation or Regression modules
How to change the axis of a curve
Data ID on curves
How to copy/paste a curve

Vol

(s)

30

Volume (mL)

40

50

60

Simulation
pH

Vol_

dpH/dVol

Simulation with dispersion (random errors)

Vol
pH
Vol_
dpH/dVol

Vol
0
2.498198
4.616751
6.277554
7.498631
8.354143
8.933581
9.317551
9.56914
9.734098
9.844382
9.922234
9.983755
10.04184
10.10871
10.19827
10.32876
10.52583
10.82611
11.28062
11.95617
12.93028
14.27344
16.01474
18.09986
20.37165
22.6057
24.5918
26.20529
27.42289
28.29176
28.88767
29.28587
29.54825
29.72093
29.83671
29.91868
29.98368
30.04534
30.11674
30.21301
30.35449

Evaluation
pH
2.200676
2.391679
2.69706
2.878141
3.053583
3.207016
3.46169
3.631131
3.790307
4.076724
4.162303
4.27497
4.758719
5.168723
5.082678
5.112615
5.443185
5.605886
5.83998
6.023505
6.173876
6.376543
6.627543
6.820057
7.032317
7.26773
7.433136
7.651831
7.799735
7.972317
8.210496
8.338675
8.641195
8.756468
8.942605
9.366374
9.45561
9.778101
9.946603
9.872647
10.15136
10.42055

30.5708
30.90661
31.42984
32.24327
33.50071
35.43031
38.37481
42.88566
50

10.68804
10.87965
11.06226
11.13366
11.42751
11.59687
11.82194
11.95825
12.19936

Evaluation
Vol_

dpH/dVol

1.249099
3.557475
5.447152
6.888092
7.926387
8.643862
9.125566
9.443345
9.651619
9.78924
9.883308
9.952995
10.0128
10.07528
10.15349
10.26352
10.4273
10.67597
11.05336
11.6184
12.44323
13.60186
15.14409
17.0573
19.23575
21.48867
23.59875
25.39854
26.81409
27.85732
28.58971
29.08677
29.41706
29.63459
29.77882
29.8777
29.95118
30.01451
30.08104
30.16487
30.28375

0.076457
0.144146
0.109032
0.143678
0.179347
0.439519
0.441285
0.632687
1.736297
0.775983
1.447195
7.863233
7.058186
-1.28681
0.334265
2.533248
0.825602
0.779606
0.403782
0.22259
0.208055
0.186873
0.110557
0.101798
0.103624
0.074039
0.110112
0.091667
0.14174
0.274124
0.215099
0.759708
0.439343
1.077902
3.660004
1.088741
4.961495
2.732474
-1.035869
2.895103
1.902699

Evaluation with smoothing/interpolation

Vol
pH
Vol_
dpH/dVol

Vol
0
0.896
1.862
2.958
4.196
5.547
6.971
8.444
9.964
11.538
13.154
14.783
16.371
17.858
19.192
20.359
21.387
22.342
23.293
24.285
25.318
26.339
27.272
28.056
28.665
29.109
29.417
29.624
29.76
29.849
29.906
29.943
29.969
29.988
30.004
30.021
30.042
30.072
30.118
30.19
30.301
30.474

Regression raw data

pH
Vol_
2.272
2.474
2.675
2.876
3.078
3.279
3.48
3.682
3.883
4.084
4.286
4.487
4.689
4.89
5.091
5.293
5.494
5.695
5.897
6.098
6.299
6.501
6.702
6.904
7.105
7.306
7.508
7.709
7.91
8.112
8.313
8.514
8.716
8.917
9.118
9.32
9.521
9.723
9.924
10.125
10.327
10.528

30.46264
30.7387
31.16822
31.83655
32.87199
34.46551
36.90256
40.63024
46.44283

1.236593
0.570578
0.349009
0.087774
0.233693
0.08777
0.076436
0.030217
0.033891

30.742
31.151
31.763
32.664
33.962
35.824
38.547
42.767
50

10.729
10.931
11.132
11.333
11.535
11.736
11.938
12.139
12.34

dpH/dVol

Vol

Regression fitted curve

pH
Vol_
dpH/dVol

Database of dissociation constants of acids / protonation con

pKas or logKps

of acids HiB (i=0 to n) or pKw-pKb of bases B

Setup

EDTA

HCl

Phosphoric
acid

Charge of B
pKan = logKp1
pKan-1 = logKp2
pKan-2 = logKp3
pKan-3 = logKp4
pKan-4 = logKp5
pKan-5 = logKp6

-4
10.170
6.110
2.680
2.000
1.500
0.000

-1
-7.000

-3
12.350
7.199
2.1480

Last loaded setups

pH calculator
Simulation

Name

Regression
Acid or Base
Selection

Frequently used systems

2
3
4
5
7
1

Hydroxide ion
HCl
Phosphoric acid
Acetic acid
Citric acid
Ammonia
Carbonic acid
EDTA

Alphabetical order
Acetamide

EDTA
EDTA

HCl
HCl

Phosphoric

Citric acid

Phosphoric

Ascorbic acid

Phosphoric

Charge, fully
deprotonated

pKa1

-1
-1
-3
-1
-3
0
-2
-4

15.745
-7
2.148
4.757
3.128
9.244
6.352
0

pKa2

7.199
4.761
10.329
1.5

Insert new lines anywere to add more systems

0
0.63

Acetic acid
Acetoacetic acid
Acrylic acid
Adipic acid

-1
-1
-1
-2

4.757
3.58
4.25
4.43

Alanine
Aminobenzene = aniline
2-Aminobenzoic acid
4-Animobenzoic acid
2-Aminobutanoic acid
6-Aminohexanoic acid
5-Aminopentanoic acid

2.348
4.6
2.108
2.501
2.29
4.373
4.27

4.946
4.874
9.83
10.804
10.766

2-Aminophenol
-Alanine

-1
0
-1
-1
-1
-1
-1
-1
-1

4.78
3.55

9.97
10.24

Ammonia
Aniline

0
0

9.244
4.63

Arginine

-1

1.823

5.41
9.867

8.991

Arsenic acid
Arsenous acid
Ascorbic acid

-3
-1
-2

2.24
9.22
4.1

Asparagine
Aspartic acid
Barbital
Barbituric acid
Benzenesulfonic acid
Benzoic acid
Benzylamine
2-Benzylpyridine
Betaine

-1
-2
0
-1
-1
-1
0
0
-1

2.14
1.99
7.43
4.01
0.7
4.19
9.33
5.13
1.83

8.72
3.9

Boric acid
Butanoic acid
3-Butenoic acid
Butylamine
sec-Butylamine
tert-Butylamine
Cadaverine

-3
-1
-1
0
0
0
0

9.236
4.83
4.34
10.77
10.56
10.68
10.05

12.74

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

-2
-2
-1
0
0
0
-1
-1
-1
-1
-1
-1
0

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

10.329
12.8

Chromic acid
Citric acid
Codeine
Creatinine
m-Cresol
O-Cresol
p-Cresol

-2
-3
0
0
-1
-1
-1

0,2
3.128
8.21
4.83
10.01
10.2
10.17

6.51
4.761

Cupferron
Cyanic acid
Cysteine
Decylamine
2,4-Diaminobutanoic acid

-1
-1
-2
0
-1

4.16
3.46
1.71
10.64
1.85

Dichloroacetic acid
2,3-Dichlorophenol

-1
-1

1.3
7.46

Diethylamine
Diisopropylamine

0
0

10.933
11.05

Dimethylamine
Dimethylgloxime
2,3-Dimethylpyridine
2,4-Dimethylpyridine
2,5-Dmethylpyridine
2,6-Dimethylpyridine

0
-2
0
0
0
0

10.774
10.66
6.58
6.99
6.4
6.65

6.96
11.79

10.93

9.2

8.36
8.24

12,0 1

3,4-Dimethylpyridine
3.5-Dimethylpyridine
Dinicotinic acid
Diphenylamine
Dipicolinic acid
Dopamine
d-Ephedrine
Ethanolamine

0
0
-1
0
-2
-1
0
0

6.46
6.15
2.8
0.79
2.16
8.9
10.139
9.5

Ethylamine
Ethylenediamine
Ethylenediaminetetraacet
Ethyleneimine
2-Ethylpyridine
Formic acid

0
0
-4
0
0
-1

10.636
6.848
0
8.01
5.89

Fumaric acid
L-Glutamic acid
L-Glutamine
L-Glutathione
Glyceric acid
Glycerol

-2
-2
-1
-2
-1
-1

3.745
3.053
2.23
2.17
2.12
3.52
14.15

Glycine
Glycolic acid
Glyoxylic acid
Heptanedioic acid
Heptanoic acid
Heptylamine
Hexamethylenediamine
Hexanoic acid
Hexylamine
Histamine

-2
-1
-1
-1
-1
0
0
-1
0
0

2.35
3.831
3.18
4.71
4.89
10.67
11.857
4.85
10.56
6.04

Histidine
Hydrazine
Hydroazoic
Hydrogen bromide
Hydrogen chloride

-1
0
-1
-1
-1

1.7
8.07
4.72
-9
-7

Hydrogen chromate ion

-1

6.52

Hydrogen cyanide
Hydrogen fluoride
Hydrogen peroxide
Hydrogen selenate ion

-1
-1
-1
-1

9.21
3.17
11.65
1.66

Hydrogen sulfide
Hydrogen thiocyanate
Hydroquinone

-2
-1
0

7.02
0.9
10.35

Hydroxylamine
m-Hydroxybenzoic acid
p-Hydroxybenzoic acid
3-Hydroxypropanoic acid

0
-2
-2
-1

5.96
4.06
4.48
4.51

8-Hydroxyquinoline
Hypobromous
Hypochlorous
Hypoiodous
Imidazole

-1
-1
-1
-1
0

4.91
8.63
7.53
10.64
6.953

Iodic acid
Isocitric acid

-1
-3

0.77
3.29

4.76
10.6

9.928
1.5

4.494
4.42
9.13
3.59

9.778

10.762

9.75
6.02

13.9

9.92
9.32
9.81

4.71

Isoleucine
Lactic acid
l-Ephedrine
l-Leucine
Lysine
Maleic acid
Malic acid

-1
-1
0
-1
-1
-2
-2

2.319
3.86
9.958
2.328

9.754

2.04
1.91
3.459

9.08
6.332
5.097

Malonic acid
Melamine = 1,3,5-triazineMethionine = (S)-2-aminoMethylamine

-2
0
-1
0

2.847
5
2.13
10.63

5.696

2-Methylaniline = o-touid
4-Methylaniline = p-tolui
2-Methylbenzimidazole
2-Methylbutanoic acid
3-Methylbutanoic acid
Methylmalonic acid
Methyl-1-naphthylamine
4-Methylpentanoic acid
1-Methylpiperidine

0
0
0
-1
-1
-2
0
-1
0

4.447
5.084
6.19
4.8
4.77
3.07
3.67
4.84
10.08

2-Methylphenol = o-cresol
4-Methylphenol = p-cresol
2-Methylpyridine
3-Methylpyridine
4-Methylpyridine
Morphine
Morpholine
1-Naphthol
2-Naphthol
Nicotine

-1
-1
0
0
0
0
0
-1
-1
0

10.28
10.26
5.97
5.68
6.02
8.21
8.33
9.34
9.51
8.02

Nitrilotriacetic acid
2-Nitroaniline
3-Nitroaniline
4-Nitroaniline

-3
0
0
0

1.1
-0.26
2.466
1

2-Nitrobenzoic acid
2-Nitrophenol
3-Nitrophenol
4-Nitrophenol

2.179
7.21
8.39
7.15

3-Nitrobenzoic acid
4-Nitrobenzoic acid

-1
-1
-1
-1
-1
-1

Nitrous acid
Noradrenaline
Octadecylamine
Octanedioic acid
Octanoic acid

-1
-1
0
-1
-1

3.449
3.442
3.15
8.64
10.6
4.52
4.89

Oxalic acid
Oxaloacetic acid
Papaverine
Pentanoic acid
Perchloric acid
p-Periodic acid
1,10-Phenanthroline
m-Phenetidine
o-Phenetidine

-2
-2
0
-1
-1
-2
0
0
0

1.252
2.22
6.4
4.84
-10
1.55
4.84
4.18
4.43

9.744

9.27

5.76

3.12
1.65

9.7

4.266
3.89

8.28

Phenol
Phenylacetic acid
Phenylalanine
Phenylethylamine
Phenylglycine

-1
-1
-1
0
-1

9.98
4.28
2.2
9.84
1.83

9.31

Phosphoric acid
m-Phthalic acid

-3
-2

2.148
3.54

7.199
4.6

o-Phthalic acid
p-Phthalic acid
Picolinic acid
Picric acid
Pilocarpine
Piperazine

-2
-2
-2
-1
0
0

2.95
3.51
1.07
0.38
6.87
9.83

5.408
4.82
5.25

Piperidine
p-Phenetidine

11.123
5.2

7.53

Proline
Propanoic acid
Propylamine
Purine

-1
-1
0
0

1.952
4.874
10.566
2.3

10.64

Pyridine
3-Pyridinecarboxylic acid
4-Pyridinecarboxylic acid
Pyrimidine
Pyrocatechol
Pyrophosphoric
Pyrrolidine
Pyruvic acid
Quinine
Quinoline

0
-1
-1
0
-2
-4
0
-1
0
0

5.229
4.85
4.96
6.35
9.4
1.52
11.27
2.39
8.52
4.9

Resorcinol
Saccharin

-2
-1

9.3
11.68

11.06

Salicylic acid
Selenic acid
Selenous acid
Serine

-2
-1
-2
-1

2.97
1.92
2.64
2.19

13.74

o-Silicic acid
m-Silicic acid
Strychnine

-2
-2
0

9.66
9.7
8.26

11.7
12

Succinic acid
Sulfuric acid
Sulfurous acid
d-Tartaric acid
meso-Tartaric acid
Terephthalic acid
Thiazole
Thioacetic acid

-2
-2
-2
-2
-2
-1
0
-1

4.207
-3
1.91
3.036
3.22
3.51
2.44
3.33

5.636
1.99
7.18
4.366
4.82

Thiosulfuric acid
Threonine
m-Toluic acid
o-Toluic acid
p-Toluic acid

-1
-1
-1
-1

0.6
2.088
4.27
3.91
4.36

1,6 3
9.1

Trichloroacetic acid
Triethanolamine
Triethylamine

-1
0
0

0.66
7.762
10.715

4.39

5.56

8.96

12.8
2.36

4.13

8.28
9.05

Trimethylacetic acid

-1

5.03

Trimethylamine
Tris(hydroxymethyl)- amin
Tryptophan
Tyramine
Tyrosine
Urea
Uric acid
Valine

0
0
-1
0
-1
0
-1
-1

9.8
8.075
2.35
9.74

9.33
10.52

2.17
0.1
3.89

9.19

2.286

9.718

of acids / protonation constants of bases

Davies equation, used in CurTiPot
for activity coefficient estimation:

pKw-pKb of bases B
4

Acetic acid

Citric acid

L-Glutamic
acid

Carbonic
acid

-1
4.757

-3
6.396
4.761
3.1280

-2
9.950
4.420
2.2300

-2
10.329
6.352

4
Acetic acid
Acetic acid

5
Citric acid
Citric acid

6
Alanine

Carbonic acid

L-Glutamic a

Carbonic acid

Acetic acid

Ammonia

HCl

Carbonic acid

pKa3

pKa4

pKa5

pKa6

12.35
6.396

add more systems

12.48

2.68

6.11

References
Martell, A. E., Smith, R. M., Critical Stability C
Perrin, D. D., Dissociation Constants of Organ
Serjeant, E. P., and Dempsey, B., Ionization C
Albert, A., "Ionization Constants of Heterocycl
Perrin, D. D., Dempsey, B., and Serjeant, E. P
Dawson, R. M. C., Elliot, D. C., Elliot, W. H., a
Dissociation constants of inorganic and organ
Dissociation constants of organic compounds
Visual Indicators for acid-base titrations
Tutorial on acids and bases
Properties of acids and bases
Measurement of pH. Definitions, Standards a

10.17

Temperat.

Ionic

strength

25

25
25
25
25
25
25

0
0
0
0
0
0.1

Find more values in the references and links

25
0
0
25
18
0
25
0
25
0
0
25
0
25
25
0
25
0
25
0
25
0
25
0
0
20
25
0
0
25
25
0
0
25

Formula
NaOH
H3PO4
CH3COOH
H3C6H5O7
NH3
H2CO3
C10H16N2O8

C2H5NO
CH3COOH
C4H6O3
C3H4O2
C6H10O4
C3H7NO2
C6H7N
C7H7NO2
C7H7NO2
C4H9NO2
C6H13NO2
C5H11NO2
C6H7NO
C3H7NO2
NH3
C6H7N
C6H14N4O2

11.5

25
24

10.002

13.8

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

6.396

20
25
25
25
25
25
25
25

10.77
10.44

25
25
25
25
25
25
25
25
25
25
25
25
25

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
0
0
0
0
0
0
0
0
0
0
0
0
0

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
C7H9N

25
25
25
25
25
25
10
25

2.68

9.95
8.75

9.65

6.11

10.17

25
25
25
25
25
20
25
25
25
25
25
25
25
25
25
25
25
25
0
25
25
25

9.08

25
30

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

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-

25
25
25

0
0
0

HCN
HF
H2O2
HSeO4-

25
25
20

0
0

H2S
HSCN
C6H6O2

25
19
19
25

0
0
0
0
0
0
0
0
0
0
0

NH2OH
C7H6O3
C7H6O3
C3H6O3

25
25
25
25
25
6.4

25
25

HOBr
HOCl
HOI
C3H4N2
HIO3
C6H8O7

10.69

25

10
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
25
25
25
25
25
25
25
25
27
18
25
25
25
20
20
20
25
25
25
25
25
2.94

10.334

20
25
25
25
25
25
25
25
25
25
25
25
25
25
25

13.03

25
25
25
25

25
25
28

0
0
0

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
C8H11NO

25
18
25
25
25
25
25

12.35

25
25
25
30
23
25
28
25
25
25
20
25
25
25
20
20
6.6

0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0

9.25
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

0
0
0
0
0
0
0
0
0
0
0
0
0.1
0
0

25
25
25
25
25
25
25
25

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
HOOCCH2CH2COOH
H2SO4
H2SO3
C4H6O6
C4H6O6
C8H6O4
C3H3NS
C2H4OS
H2S2O3
C4H9NO3
C8H8O2
C8H8O2
C8H8O2
Cl3CCOOH
(HOCH2CH2)3NH
(CH3CH2)3NH

25

10.47

25
25
25
25
25
21
12
25

0
0
0
0.1
0
0
0
0
0

C5H10O2
(CH3)3NH
(HOCH2)3CNH3
C11H12N2O2
C8H11NO
C9H11NO3
CH4N2O
C5H4N4O3
C5H11NO2

ation, used in CurTiPot

coefficient estimation:

Over twenty equations for activity coeffici

in the package http://www.iupac.org/proje

E., Smith, R. M., Critical Stability Constants, Vol. 14. Plenum Press: New York, 1976.
D., Dissociation Constants of Organic Bases in Aqueous Solution, Butterworths, London, 1965; Supplement, 1972.
. P., and Dempsey, B., Ionization Constants of Organic Acids in Aqueous Solution, Pergamon, Oxford, 1979.
Ionization Constants of Heterocyclic Substances", in Physical Methods in Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, Ne
D., Dempsey, B., and Serjeant, E. P., pKa Prediction for Organic Acids and Bases, Chapman & Hall, London, 1981.
M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Publications, Oxford, 1986.
n constants of inorganic and organic compounds (compliation with 33 pages)
http://research.chem.psu.edu/brpgroup/pKa_compila
n constants of organic compounds (~600 compounds)
http://www.zirchrom.com/organic.htm
ators for acid-base titrations
http://www.beloit.edu/~chem/Chem220/indicator/
acids and bases
http://achpc50.chemie.uni-karlsruhe.de/Cours%20de
of acids and bases
http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html
ent of pH. Definitions, Standards and Procedures (IUPAC - 2002)
http://www.iupac.org/publications/pac/2002/pdf/7411
Molecular mass
g/mol

97.976
60.052
192.027
17.026
292.09

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

nty equations for activity coefficient estimation, see: Ionic St_effects.pdf

kage http://www.iupac.org/projects/2000/Aq_Solutions.zip

y, A. R., Ed., Academic Press, New York, 1963.

ations, Oxford, 1986.

psu.edu/brpgroup/pKa_compilation.pdf
om/organic.htm
~chem/Chem220/indicator/
e.uni-karlsruhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc

.uk/MSDS/msds-searcher.html
publications/pac/2002/pdf/7411x2169.pdf

Temperature dependence of potassium hy

http://nvl.nist.gov/pub/nistpubs/jres/081/1/V
Primiary standard buffer solutions pH at va

http://nvl.nist.gov/pub/nistpubs/jres/066/2/V

ure dependence of potassium hydrogen phtalate 0.05 mol/kg buffer

nist.gov/pub/nistpubs/jres/081/1/V81.N01.A03.pdf
tandard buffer solutions pH at various temperatures

nist.gov/pub/nistpubs/jres/066/2/V66.N02.A06.pdf

Titration Data Analysis - Multiple Regression

Fitted total Bj concentrations (in gray) and equilibrium conc. at initial pH (in mol/L)
Titrand
[B]
[HB]
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]

Citric acid

Phosphoric
acid
1.18197E-009
0
1.58824E-005
0
0.0048880063
0
0.0350858302
0
0
0
0
0
0
0

0.03998972
0
[H] bound 0.1150493855
0
max. free H 0.0049197747
0
Titrant
Strong Acid Strong base

Ascorbic acid

Acetic acid

Ammonia

HCl

1.2978E-013
0.000439863
0.029625122
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

0.03006498

0.059690106
0.000439863
Carbonic acid

0
0

0.1

[B]

0
0
Vol. Tittrand (mL)

0
0

Sample

Water

Total

[HB]

20

20.00

[H2B]

0
0

0.1
0

0
0

0.1
0

[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

14.0000
12.0000
10.0000

pH

8.0000
6.0000
4.0000
2.0000
0.0000
0.000

10.000

20.000

Vad

"pH"

"pH"

[H]

(mL)

real or simul.

fitted

mol/L

2.2720
2.4740
2.6750

2.2728
2.4739
2.6749

5.35E-03
3.36E-03
2.11E-03

0.000
0.896
1.862

30.000
Volume (mL)
delta^2

3.736E-10
2.220E-12
7.210E-12

40.000

50.000

CHRNL-CHcalc

CHRNL

mol/L

mol/l

-1.933E-05
1.490E-06
2.685E-06

1.80E-01
1.72E-01
1.65E-01

60.0

2.958
4.196
5.547
6.971
8.444
9.964
11.538
13.154
14.783
16.371
17.858
19.192
20.359
21.387
22.342
23.293
24.285
25.318
26.339
27.272
28.056
28.665
29.109
29.417
29.624
29.760
29.849
29.906
29.943
29.969
29.988
30.004
30.021
30.042
30.072
30.118
30.190
30.301
30.474
30.742
31.151
31.763
32.664
33.962
35.824
38.547
42.767
50.000

2.8760
3.0780
3.2790
3.4800
3.6820
3.8830
4.0840
4.2860
4.4870
4.6890
4.8900
5.0910
5.2930
5.4940
5.6950
5.8970
6.0980
6.2990
6.5010
6.7020
6.9040
7.1050
7.3060
7.5080
7.7090
7.9100
8.1120
8.3130
8.5140
8.7160
8.9170
9.1180
9.3200
9.5210
9.7230
9.9240
10.1250
10.3270
10.5280
10.7290
10.9310
11.1320
11.3330
11.5350
11.7360
11.9380
12.1390
12.3400

2.8760
3.0773
3.2786
3.4801
3.6817
3.8831
4.0846
4.2859
4.4873
4.6886
4.8899
5.0911
5.2926
5.4938
5.6952
5.8967
6.0980
6.2995
6.5009
6.7022
6.9036
7.1050
7.3065
7.5078
7.7089
7.9097
8.1122
8.3125
8.5104
8.7154
8.9199
9.1205
9.3230
9.5208
9.7201
9.9224
10.1261
10.3270
10.5283
10.7299
10.9315
11.1325
11.3339
11.5350
11.7363
11.9375
12.1388
12.3401

1.33E-03
8.36E-04
5.26E-04
3.31E-04
2.08E-04
1.31E-04
8.24E-05
5.18E-05
3.26E-05
2.05E-05
1.29E-05
8.11E-06
5.09E-06
3.21E-06
2.02E-06
1.27E-06
7.98E-07
5.02E-07
3.16E-07
1.99E-07
1.25E-07
7.85E-08
4.94E-08
3.10E-08
1.95E-08
1.23E-08
7.73E-09
4.86E-09
3.06E-09
1.92E-09
1.21E-09
7.62E-10
4.79E-10
3.01E-10
1.89E-10
1.19E-10
7.50E-11
4.71E-11
2.96E-11
1.87E-11
1.17E-11
7.38E-12
4.65E-12
2.92E-12
1.84E-12
1.15E-12
7.26E-13
4.57E-13
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00

1.605E-13
3.435E-10
9.690E-11
8.773E-12
6.671E-11
1.080E-11
2.613E-10
4.245E-12
5.777E-11
7.326E-11
2.450E-12
5.501E-12
3.471E-11
6.984E-12
5.933E-12
1.336E-11
7.933E-14
3.150E-11
8.295E-13
2.527E-12
9.858E-12
7.623E-17
4.226E-12
3.644E-13
2.698E-14
8.985E-14
1.902E-14
4.707E-14
1.211E-12
1.520E-14
2.269E-13
1.585E-13
2.953E-13
3.020E-15
1.158E-12
8.110E-13
9.265E-13
3.337E-15
3.226E-13
8.711E-12
4.725E-12
1.237E-11
8.224E-11
5.993E-14
2.195E-11
1.879E-10
7.746E-11
3.092E-11

-4.007E-07
1.853E-05
9.844E-06
-2.962E-06
8.168E-06
-3.287E-06
-1.617E-05
2.060E-06
-7.600E-06
8.559E-06
1.565E-06
-2.345E-06
5.892E-06
2.643E-06
-2.436E-06
3.655E-06
2.817E-07
-5.613E-06
9.108E-07
-1.590E-06
3.140E-06
8.731E-09
-2.056E-06
6.037E-07
1.643E-07
2.998E-07
-1.379E-07
2.170E-07
1.100E-06
1.233E-07
-4.763E-07
-3.981E-07
-5.434E-07
5.496E-08
1.076E-06
9.005E-07
-9.626E-07
-5.776E-08
-5.680E-07
-2.951E-06
-2.174E-06
-3.517E-06
-9.068E-06
-2.448E-07
-4.685E-06
1.371E-05
8.801E-06
-5.561E-06

1.57E-01
1.49E-01
1.41E-01
1.34E-01
1.27E-01
1.20E-01
1.14E-01
1.09E-01
1.04E-01
9.90E-02
9.51E-02
9.19E-02
8.92E-02
8.70E-02
8.51E-02
8.32E-02
8.13E-02
7.95E-02
7.77E-02
7.62E-02
7.49E-02
7.40E-02
7.33E-02
7.29E-02
7.26E-02
7.24E-02
7.22E-02
7.22E-02
7.21E-02
7.21E-02
7.20E-02
7.20E-02
7.20E-02
7.20E-02
7.19E-02
7.19E-02
7.18E-02
7.16E-02
7.13E-02
7.10E-02
7.04E-02
6.96E-02
6.84E-02
6.67E-02
6.45E-02
6.15E-02
5.74E-02
5.14E-02
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01

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

1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01
1.80E-01

pKas of acids HiB (reverse order) or pKw-pKb of bases B

read comment

Use Database or literature values as estimates and refine as needed

Carbonic
acid
0
0
0

Name
Charge of B
pKan = logKp1
pKan-1 = logKp2
pKan-2 = logKp3
pKan-3 = logKp4
pKan-4 = logKp5
pKan-5 = logKp6

Citric acid
-3
6.400
4.760
3.128

Phosphoric
acid
-3
12.350
7.199
2.148

Ascorbic
acid
-2
11.8021
4.1003

Acetic acid
-1
4.7570

[bases]

7.005E-02

0
0

1.747E-01 bound
5.360E-03 [H] max.free H+ (negative results are possible)
-3.332E-05 Excess of H+ (if any), from an HiB not included in the MPNLR (e.g., a strong acid)

CHcalc

1.801E-01

CHcalc

CHRNL 1.801E-01 <---- To be fitted with Solver, besides concentrations (cells in gray) and/or pKas
1.871E-12

[OH]=Kw/[H]

5.346E-03
2.272

[H]=10^-"pH"
initial "pH"

Minimize with Solver ---->

2.500E-05

1.856E-09

Residues (CH, RNL - CH, calc)

2.000E-05
1.500E-05

CHRNL-CHcalc

1.000E-05
5.000E-06
0.000E+00
0.000
-5.000E-06

10.000

20.000

30.000

40.000

-1.000E-05
-1.500E-05
-2.000E-05
50.000

60.000

CHcalc

Dill. Titrant

-2.500E-05

Dil Titrand

mol/L
1.80E-01
1.72E-01
1.65E-01

0.0000
0.0429
0.0852

1.0000
0.9571
0.9148

Volume (mL)
h1

h2

h3

h4

Citric acid

Phosphoric
acid
2.4291
2.3207
2.2291

Ascorbic
acid
1.9854
1.9769
1.9638

Acetic acid

2.8770
2.8167
2.7357

0.9967
0.9948
0.9918

50.

1.57E-01
1.49E-01
1.41E-01
1.34E-01
1.27E-01
1.20E-01
1.14E-01
1.09E-01
1.04E-01
9.90E-02
9.51E-02
9.19E-02
8.92E-02
8.70E-02
8.51E-02
8.32E-02
8.13E-02
7.95E-02
7.77E-02
7.62E-02
7.49E-02
7.40E-02
7.33E-02
7.29E-02
7.26E-02
7.24E-02
7.22E-02
7.22E-02
7.21E-02
7.21E-02
7.20E-02
7.20E-02
7.20E-02
7.20E-02
7.19E-02
7.19E-02
7.18E-02
7.16E-02
7.14E-02
7.10E-02
7.04E-02
6.96E-02
6.84E-02
6.67E-02
6.45E-02
6.15E-02
5.74E-02
5.15E-02
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00

0.1288
0.1734
0.2171
0.2585
0.2969
0.3325
0.3658
0.3968
0.4250
0.4501
0.4717
0.4897
0.5044
0.5168
0.5277
0.5380
0.5484
0.5587
0.5684
0.5769
0.5838
0.5890
0.5927
0.5953
0.5970
0.5981
0.5988
0.5992
0.5995
0.5998
0.5999
0.6000
0.6002
0.6003
0.6006
0.6009
0.6015
0.6024
0.6038
0.6058
0.6090
0.6136
0.6202
0.6294
0.6417
0.6584
0.6814
0.7143
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000

0.8712
0.8266
0.7829
0.7415
0.7031
0.6675
0.6342
0.6032
0.5750
0.5499
0.5283
0.5103
0.4956
0.4832
0.4723
0.4620
0.4516
0.4413
0.4316
0.4231
0.4162
0.4110
0.4073
0.4047
0.4030
0.4019
0.4012
0.4008
0.4005
0.4002
0.4001
0.4000
0.3998
0.3997
0.3994
0.3991
0.3985
0.3976
0.3962
0.3942
0.3910
0.3864
0.3798
0.3706
0.3583
0.3416
0.3186
0.2857
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000

2.6335
2.5139
2.3871
2.2619
2.1434
2.0323
1.9228
1.8073
1.6827
1.5487
1.4125
1.2814
1.1596
1.0474
0.9389
0.8265
0.7070
0.5810
0.4547
0.3393
0.2417
0.1662
0.1111
0.0726
0.0469
0.0300
0.0191
0.0121
0.0076
0.0048
0.0030
0.0019
0.0012
0.0008
0.0005
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
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993

2.1575
2.1051
2.0687
2.0443
2.0281
2.0176
2.0107
2.0060
2.0026
1.9998
1.9969
1.9934
1.9885
1.9811
1.9699
1.9527
1.9267
1.8883
1.8331
1.7585
1.6636
1.5539
1.4387
1.3293
1.2361
1.1628
1.1088
1.0713
1.0460
1.0293
1.0184
1.0113
1.0066
1.0033
1.0006
0.9981
0.9953
0.9913
0.9856
0.9769
0.9635
0.9430
0.9123
0.8673
0.8044
0.7209
0.6191
0.5058
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929

1.9437
1.9133
1.8689
1.8067
1.7238
1.6226
1.5094
1.3947
1.2910
1.2050
1.1396
1.0927
1.0603
1.0388
1.0248
1.0157
1.0100
1.0063
1.0040
1.0025
1.0016
1.0010
1.0006
1.0003
1.0002
1.0000
0.9999
0.9997
0.9995
0.9992
0.9987
0.9979
0.9967
0.9948
0.9917
0.9869
0.9794
0.9676
0.9495
0.9221
0.8814
0.8239
0.7465
0.6491
0.5380
0.4224
0.3152
0.2247
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999

0.9870
0.9795
0.9678
0.9498
0.9224
0.8821
0.8249
0.7473
0.6506
0.5391
0.4240
0.3167
0.2254
0.1549
0.1034
0.0676
0.0436
0.0279
0.0177
0.0112
0.0071
0.0045
0.0028
0.0018
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
0.0000
0.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000

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

0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
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

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

2.9929
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

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

1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
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 =

of bases B

ates and refine as needed

pKa(n) = -log Kd(HB-->B) = log Kp(1)

Ammonia

HCl

0
9.2440

-1
-7.0000

pKa Str. Ac.

-6.0000

pKa OH
15.7447

Carbonic
acid
-2
10.329
6.352

pKw
14.0000

Citric acid
2.51E+06
1.45E+11
1.94E+14
0.00E+00
0.00E+00
0.00E+00

Phosphoric
acid
2.24E+12
3.54E+19
4.98E+21
0.00E+00
0.00E+00
0.00E+00

Str. Ac.
1.00E-06

OH
5.55E+15

e.g., a strong acid)

in gray) and/or pKas
(CHRNL-CHcalc)2

calc)

00

40.000

Prot

50.000

60.000

)
h5

h6

h7

hAcForte

hBaForte

Ammonia

HCl

1.0000
1.0000
1.0000

0.0000
0.0000
0.0000

Carbonic
acid
1.9999
1.9999
1.9998

0.00
0.00
0.00

1.00
1.00
1.00

Ascorbic
Acetic acid
acid
6.34E+11
5.71E+04
7.99E+15
0.00E+00
0.00E+00
0.00E+00
0.00E+00
0.00E+00
0.00E+00
0.00E+00
0.00E+00
0.00E+00
Kw
1.00E-14

Ammonia
1.75E+09
0.00E+00
0.00E+00
0.00E+00
0.00E+00
0.00E+00

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
0.9989
0.9982
0.9971
0.9954
0.9928
0.9886
0.9820
0.9717
0.9557
0.9313
0.8951
0.8430
0.7713
0.6798
0.5720
0.4564
0.3457
0.2492
0.1728
0.1162
0.0763
0.0494
0.0317
0.0201
0.0128
0.0081
0.0051
0.0032
0.0020
0.0013
0.0008
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
0.0000
0.0000

1.9997
1.9995
1.9992
1.9987
1.9979
1.9966
1.9946
1.9915
1.9865
1.9787
1.9666
1.9480
1.9197
1.8782
1.8195
1.7403
1.6421
1.5304
1.4149
1.3086
1.2187
1.1495
1.0991
1.0638
1.0397
1.0231
1.0111
1.0013
0.9918
0.9805
0.9654
0.9438
0.9119
0.8660
0.8019
0.7178
0.6155
0.5012
0.3875
0.2848
0.2000
0.1360
0.0902
0.0586
0.0377
0.0240
0.0153
0.0097
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
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

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

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

HCl
1.00E-07
0.00E+00
0.00E+00
0.00E+00
0.00E+00
0.00E+00

Carbonic
acid
2.13E+10
4.80E+16