Copyright 1992 - 2012

Prof. Ivano G.R. Gutz

gutz@iq.usp.br

http://www

This freeware is a courtesy of

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

Member of the Editorial Boards of Talanta (2005-2007) and Electrochemistry Com

Member of the Brazilian Academy of Sciences
Honored with the Commend of the Brazilian Order of Scientific Merit, 2007
Fellow of the International Union of Pure and Applied Chemistry
Research interests, CV, publications, see: www2.iq.usp.br/docente/gutz

CurTiPot was written almost during weekends and holidays, in So Paulo and, sometimes in Guaec
See photos googling for [guaeca panoramio gutz]

pH and Acid-Base
Titration Curves:
Analysis and Simulation

CurTiPot main features

pH calculation of aqueous sol

Simulation of simple and comp

generation of curves with da

simulation of experimental r

overlay of multiple simulated

Features

Data analysis of real and simu

Evaluation of curves with e

determination of concentrati

Distribution diagrams of speci

Database with equilibrium cons

Installation

Download the latest release of CurT

Read the License by placing the mo

If you agree with all terms of the Lice

To enable the execution of macro-in

The Solver supplement is required o

Remarks

Ionic strength and activity coefficient

Version 3.6.1 (March/2012)

Experimental pH values are assume

for MS-Excel 1997 - 2010

The author reserves the right not to

Please report errors and incompatib

Due to the wide range of screen res

Fast Start
http://www2.iq.usp.br/docente/gutz/Curtipot_.html

BEGINNERS should prefer "CurTi

Enable macros (see cell R16 above

Read local instructions in comment

Click on Calculate pH; if you are a h

Switch to the Simulation module an

Find endpoints of your real or simula

Play and learn with the Distribution

is a courtesy of

Save your data, settings and results

History

is a courtesy of

History

ull Professor (since 1992)

The software CurTiPot, version 1.0

Read about the name and origins of

de So Paulo, So Paulo, SP, Brazil

Version 2, improved and adapted fo

alanta (2005-2007) and Electrochemistry Communications (2005 -->)

Version 3.0 for Excel, an evolution o

Version 3.1 was the first release tran

Brazilian Order of Scientific Merit, 2007

Version 3.2, released in December 2

Pure and Applied Chemistry

Version 3.3, from January 2008, has

s, see: www2.iq.usp.br/docente/gutz

Version 3.4, from October 2008, ext

idays, in So Paulo and, sometimes in Guaeca beach

Version 3.5, Jan/Feb 2010, calculate

Version 3.6, March 2012 - Inflection

CurTiPot has reached 130 countries

CurTiPot main features and uses

pH calculation of aqueous solutions with activity coefficient and buffer capacity estimation (mixtures of up t
Simulation of simple and complex acid-base titration curves - Virtual Titrator
generation of curves with data equally spaced 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 with enhanced accuracy by interpolation, smoothing and automatic endpoint detect
determination of concentrations and refinement pKa values by non-linear regression
Distribution diagrams of species, protonation of bases and buffer capacity vs. pH and vs. added volume
Database with equilibrium constants (pKa) of 250 acid-base systems (expandable by the user)
Download the latest release of CurTiPot from www2.iq.usp.br/docente/gutz/Curtipot_.html
Read the License by placing the mouse on the red dot just at the left cell
If you agree with all terms of the License, enable macros and use CurTiPot freely
To enable the execution of macro-instructions in MS Excel follow instructions at the right ------->

------->

The Solver supplement is required only by the Regression module. Follow activation instructions given in the cell I19 of

Ionic strength and activity coefficient calculations are available in the pH_calc and Regression modules

Experimental pH values are assumed free of calibration, junction potential and alkaline errors of the sensor (to be corre

The author reserves the right not to be responsible for the correctness, completeness, accuracy and bug-free operation
Please report errors and incompatibilities of Curtipot (developed for Excel 9 and 10) to the author;
Due to the wide range of screen resolutions in use nowadays, some figure resizing/displacement may be required

BEGINNERS should prefer "CurTiPot_i with first steps" freeware, downloadable from http://www2.iq.usp.br/docente
Enable macros (see cell R16 above); click on the pH_calc tab, at the botton left of this page;

Read local instructions in comment boxes by placing the mouse on cells with red marks (like in Q14, Q17 and Q34 at th

Click on Calculate pH; if you are a high shool student and can't grasp all the stuff at once, look for the pH at the dark bl

Switch to the Simulation module and repeat the prealoded titration of phosphoric acid; start clicking on the buttons at th

Find endpoints of your real or simulated curves with Evaluation. There are buttons to load the last titration curve from S

Play and learn with the Distribution module; enjoy the Graphs before you advance to the less simple but more powerfu

Save your data, settings and results in Curtipot_anyname.xls files to preserve the original software (optionally deleting u

The software CurTiPot, version 1.0 for DOS (Borland Turbo Basic and Microsoft Disk Operating System), was created
Read about the name and origins of the program by placing the mouse on the red mark (cell Q34).
Version 2, improved and adapted for titrations with coulometric generation of reactants, was released in 1992

Version 3.0 for Excel, an evolution of the DOS version with added Regression module was released in 2006 (in Portug

Version 3.1 was the first release translated to English. It was launched at May 1st, 2006, at the site www2.iq.usp.br/doc
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 and includes logarithmic distribution diagram

Version 3.4, from October 2008, extends Ionic strength and activity coefficient calculations to the Regression module (fo

Version 3.5, Jan/Feb 2010, calculates Buffer Capacity (BC) and medium charge (z m) (pH_calc module) and plots BC an

Version 3.6, March 2012 - Inflections (endpoints) of real and simulated titrations are located automatically by the improv

CurTiPot has reached 130 countries with >50 thousand copies and was used and cited in more than fifty papers and the

er capacity estimation (mixtures of up to seven hexaprotic systems)

moothing and automatic endpoint detection

n-linear regression

pacity vs. pH and vs. added volume

(expandable by the user)

at the right ------->

------->

------->

------->

------->

------->

ivation instructions given in the cell I19 of the module

c and Regression modules

d alkaline errors of the sensor (to be corrected previously for best results)

eteness, accuracy and bug-free operation of the freeware CurTiPot

and 10) to the author;

Use the e-mail: gutz@iq.usp.br

sizing/displacement may be required

adable from http://www2.iq.usp.br/docente/gutz/Curtipot_.html

red marks (like in Q14, Q17 and Q34 at this page);

stuff at once, look for the pH at the dark blue cell H23; change concentrations to see the effect;

horic acid; start clicking on the buttons at the left of the figure; change some concentrations afterwards;

uttons to load the last titration curve from Simulation;

vance to the less simple but more powerful Regression to fit concentrations and pKas;
the original software (optionally deleting unused spreadsheets, with exception of this first one);

soft Disk Operating System), was created in 1991 and launched in 1992.

e red mark (cell Q34).

reactants, was released in 1992

n module was released in 2006 (in Portuguese).

1st, 2006, at the site www2.iq.usp.br/docente/gutz/Curtipot_.html.

e with activity coefficient estimation.

d includes logarithmic distribution diagram generation overlaid on the titration curve.

t calculations to the Regression module (formerly available only in pH_calc).

ge (z m) (pH_calc module) and plots BC and zm and finds the isoelectric point (Distribution module).

ns are located automatically by the improved Evaluation module, with smoothing and interpolation.
and cited in more than fifty papers and thesis (see Google Academics)

How to enable the macro-instructions in Excel

Needless to say, the macros of CurTiPot contain no harmful code
and are fully removed by closing the file.
------->
To enable macros in MS Excel 2010:
1. Open Excel and click the File tab (top left corner of screen)
2. Click on "Options" (2010; bottom left; 2007: bottom rigth pop-up)
3. Click on "Trust Center"
4. Click on "Trust Center Settings"
5. Click on "Disable macros with notification"
6. Click OK and OK again
7. Open (or close and reopen) the CurTiPot file
8. When the "Security warning" shows up, click on it to enable content

To enable macros in MS Excel 2007

1. Open Excel 2007
2. Excel 2007: Click the Office Button (top left corner of screen)
3. Click on "Options" (2010; bottom left; 2007: bottom rigth pop-up)
4. Click on "Trust Center"
5. Click on "Trust Center Settings"

6. Click on "Disable macros with notification"

7. Click OK and OK again
8. Open (or close and reopen) the CurTiPot file
9. Click on "Options..." button located by "Security Warning"
10. Select "Enable this content" option.
11. Click OK. You'll be trasfered to the form.

To enable macros in MS Excel 97-2003:

1. Open Excel
2. Go to "Tools "
3. Select "Macro "
4. Select "Security "
5. Select "Security level"
6. Select "Medium "
7. Load (or exit and reload) curtipot_i.xls
8. When reopen, select Enable Macros

Pot contain no harmful code

op left corner of screen)

t; 2007: bottom rigth pop-up)

up, click on it to enable content

(top left corner of screen)

t; 2007: bottom rigth pop-up)

by "Security Warning"

pH Calculator
Solution composition - reagents added, in mol/L
Acid / Base
Protonation

HCl

Acetic acid

Phosphoric
acid

Fill out concentrations; Enter; Click button B18.

EDTA

Hydroxide ion

[B]

0.02650
0.02000

[HB]
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
S[HiB]
S[H]
SziCi

0.0465

0.0665

-0.073

Na+

K+

Ca++

Cl-

NO3-

Electrolyte
Ci (mol/L)
ziCi

0.073

Charge Balance

OK

0.073

Results at chemical equilibrium

pH

7.001

a H+

9.986E-08

a OH-

1.008E-07

p[H]

6.894

[H+]

1.277E-07

[OH-]

1.290E-07

"pH"

7.321

gH

0.782

"[H ]"

4.773E-08

Ionic strength (mol/L)

"[OH ]"
0.099501

2.110E-07

Buffer Capacity (Buffer Index, DC/DpH)

-1
-1
0.026248
Buffer Strength
mol.L .pH
Mean charge (zm) and mean protonation (hm) of the equilibrium HiB species at pH

Acid / Base

HCl

Acetic acid

Phosphoric
acid

EDTA

Hydroxide ion

zm

-1.000

-0.996

-1.570

-2.968

0.000

hm

0.000

0.004

1.430

1.032

1.000

EDTA

Hydroxide ion

0.000E+00

0.000E+00

Equilibrium concentration of species, in mol/L

Acid / Base
protonation
[B]

HCl

Acetic acid

Phosphoric
acid
4.057E-07

[HB]
[H2B]

2.650E-02

[H3B]
[H4B]

2.196E-07

2.000E-02

[H5B]
[H6B]
S[HiB]

0.000E+00

0.000E+00

4.650E-02

Species distribution (fractional composition, in %)

Acid / Base
protonation
%B
% HB
% H2 B

HCl

Acetic acid

100.00

99.56

Phosphoric
acid
0.00

0.00

0.44

% H3 B

for pH 7.001
EDTA

Hydroxide ion

0.36

0.00

56.99

96.03

100.00

43.01

3.61

0.00

0.00

% H4 B

0.00

% H5 B

0.00

% H6 B

0.00

% S[HiB]

100.00

100.00

100.00

100.00

100.00

pKas of the acids and bases in the solution

read comment
Fill out concentrations; Enter; Click button B18.
Ammonia

Carbonic acid

Acid / Base

HCl

Acetic acid

Charge of B
pKa1

-1

-1

-7.000

4.757

pKa2
pKa3
pKa4
pKa5
pKa6

SS
4.650E-02

Electrolyte

6.650E-02

Ion charge

Na
1

-0.073

pKw

13.997

SO4=

ClO4-

K
1

Davies equation parameters

for activity coefficient estimation

0.073

0.509

0.300

Stepwise apparent constants recalculated for I

pOH

6.996

Acid / Base

HCl

Acetic acid

p[OH]

6.890

Charge of B

-1

-1

"pOH"

6.676

pK'an = logK'p1

-7.214

4.543

g OH

0.782

pK'an-1 = logK'p2

0.011399

pK'an-2 = logK'p3

Buffer Strength

pK'an-3 = logK'p4

7.001
Ammonia

Carbonic acid

pK'an-4 = logK'p5

0.996

-0.852

pK'an-5 = logK'p6

0.996

1.148

pK'w

1.38E+01

Activity coefficient (g) of species

Ammonia

Carbonic acid

[H ]
1.28E-07
-

[OH ]
1.29E-07

0.000E+00

0.000E+00

SS
4.650E-02

Acid / Base
protonation
gB

g HB
g H2 B
g H3 B
g H4 B
g H5 B
g H6 B

HCl

Acetic acid

0.782

0.782

1.000

1.000

and p[H] 6.894

Ammonia

Carbonic acid

0.44

0.08

99.56

84.99
14.92

100.00

100.00

Eletrolyte

Na+

K+

gi

0.782

0.782

cids and bases in the solution

Click on K2 to Q2; select acids/bases; click on J2; read M1

Phosphoric acid

EDTA

Hydroxide ion

Ammonia

Carbonic acid

-3

-4

-1

-2

2.148

0.000

15.745

9.244

6.352

7.199

1.500

12.350

2.000

10.329

2.680
6.110
10.170
Cl-

++

Ca
2

-1

NO3
-1

SO4
-2

ClO4
-1

Color coding
D o

n o t

c h a n g e

Change criteriously
Fill out, change or leave blank

0.09950
Phosphoric acid

EDTA

Hydroxide ion

Ammonia

Carbonic acid

-3

-4

-1

-2

11.709

9.315

15.531

9.244

9.902

6.772

5.469

1.934

2.253

6.138

1.786
1.500
0.214

for pH 7.001

and I = 0.0995

Phosphoric acid

EDTA

Hydroxide ion

Ammonia

Carbonic acid

0.109

0.020

0.782

1.000

0.374

0.374

0.109

1.000

0.782

0.782

0.782

0.374

1.000

0.782
1.000
0.782
0.374

1.000

Ca++

Cl-

NO3-

SO4=

0.374

0.782

0.782

0.782

ClO4-

Overall protonation constants = bp = SKp (calculated by the program)

pKa(n) = -log Kd(HB-->B) = log Kp(1)
Acid / Base
Charge of B

bp1
bp2
bp3
bp4
bp5
bp6
Kw

HCl

Acetic acid

Phosphoric
acid

-1

-1

-3

-4

-1

5.715E+04

2.239E+12

1.479E+10

5.559E+15

3.540E+19

1.905E+16

4.977E+21

9.120E+18
9.120E+20
2.884E+22
2.884E+22

1.01E-14

6.11E-08

3.49E+04

EDTA
-4

5.11E+11

2.07E+09

3.02E+18

6.08E+14

2.60E+20

1.09E+17
6.65E+18

b'p5

2.10E+20

b'p6

3.44E+20

K'w

Hydroxide ion

1.000E-07

Overall apparent protonation constants recalculated for I

HCl
Acetic acid
Phosphoric
Acid / Base
acid
Charge of B
-1
-1
-3

b'p1
b'p2
b'p3
b'p4

EDTA

1.65E-14

0.09950
Hydroxide ion
-1
3.40E+15

pKas loaded from the Database

Click on J2 to use these pKas in the pH calculation
Ammonia

Acetic acid

Phosphoric
acid

Carbonic acid

Acid / Base

HCl

-2

-1

-3

2.133E+10

Charge of B
pKa1 = logKpn

-1

1.754E+09

-7.000

4.757

2.148

4.797E+16

pKa2 = logKpn-1

7.199

pKa3 = logKpn-2

12.350

pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
Temperature

25.0

25.0

25.0

Ionic strength

0.000

0.000

0.000

How to enable the macro-instructions in Excel

Ammonia
0
1.75E+09

Carbonic acid
-2

Needless to say, the macros of CurTiPot contain no harmful cod

and are fully removed by closing the file.

7.97E+09
1.10E+16

To enable macros in MS Excel 2010:

1. Open Excel and click the File tab (top left corner of screen)
2. Click on "Options" (2010; bottom left; 2007: bottom rigth pop-u
3. Click on "Trust Center"
4. Click on "Trust Center Settings"
5. Click on "Disable macros with notification"
6. Click OK and OK again

7. Open (or close and reopen) the CurTiPot file

8. When the "Security warning" shows up, click on it to enable co
To enable macros in MS Excel 2007
1. Open Excel 2007
2. Excel 2007: Click the Office Button (top left corner of screen)
3. Click on "Options" (2010; bottom left; 2007: bottom rigth pop-u
4. Click on "Trust Center"
5. Click on "Trust Center Settings"
6. Click on "Disable macros with notification"

7. Click OK and OK again

8. Open (or close and reopen) the CurTiPot file
9. Click on "Options..." button located by "Security Warning"
10. Select "Enable this content" option.
11. Click OK. You'll be trasfered to the form.
To enable macros in MS Excel 97-2003:
1. Open Excel
2. Go to "Tools "
3. Select "Macro "
4. Select "Security "
5. Select "Security level"
6. Select "Medium "
7. Load (or exit and reload) curtipot_i.xls
8. When reopen, select Enable Macros

J2 to use these pKas in the pH calculation

EDTA

Hydroxide ion

Ammonia

Carbonic acid

-4

-1

-2

0.000

15.745

9.244

6.352

1.500

10.329

2.000
2.680
6.110
10.170
25.0

25.0

25.0

25.0

0.100

0.000

0.000

0.000

acro-instructions in Excel

macros of CurTiPot contain no harmful code

d by closing the file.

lick the File tab (top left corner of screen)

(2010; bottom left; 2007: bottom rigth pop-up)

macros with notification"

d reopen) the CurTiPot file

y warning" shows up, click on it to enable content

he Office Button (top left corner of screen)

(2010; bottom left; 2007: bottom rigth pop-up)

macros with notification"

d reopen) the CurTiPot file

." button located by "Security Warning"
is content" option.
e trasfered to the form.

MS Excel 97-2003:

eload) curtipot_i.xls
ect Enable Macros

Virtual Titrator Simulation of curves

Titrand (sample) and titrant (standard) composition (concentrations in mol/L)
Titrand
Boric acid
Species
[B]
[HB]
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
S[HiB]
S[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

S[HiB]
S[H]

0
0

initial "pH"

1.806

0.1
0

0
0

SS
1.00E-01
0.00E+00

0
0

0
0
0
0
Volumes of titrand and titrant (in mL)
Titrand
Water
Dispensed
added

20

Titrant max.

N of titrant additions

50.00

50

Titrations of hydrochloric, phosphoric and glutamic a

(20 mL, 0.05 mol/L, with 0.1

14.0
12.0
10.0

pH

8.0
6.0
4.0
2.0
Data ID on curves
Copying curves

0.0
0.0

Resizing axis

10.0

20.0
Volume of titrant (mL)

Other graphics
Data analysis
Vadd

"pH"

(mL)

simulated

0.000

1.806

Vadd
with "error"
(do not use)

"pH"
simulated
with "error"

[H]

CHtot =
CHcalc

1.563E-02

1.500E-01

Dil. factor
Titrand
(sample)
1.000E+00

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

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

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

1.354E-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

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

pKas of the acids and bases in the solution

Carbonic
acid

0
0
mes of titrand and titrant (in mL)
Sum
(initial vol.)

20.00
N of titrant additions

SS
5.000E-02
1.500E-01

41

98

Acid / Base

Boric acid

Phosphoric acid

L-Glutamic acid

Charge of B
pKa1
pKa2
pKa3
pKa4
pKa5
pKa6

-3
9.236
12.740
13.800

-3
2.148
7.199
12.350

-1
2.230
4.420
9.950

pKw

13.997

Remark: curves are simulated considering unit activity coefficients for all species (read remark in A

Dispersion simulation

Titration speed

0.000
0.000

S pH=
S Vol=

Slower
Faster

delay (s)

ochloric, phosphoric and glutamic acids

mol/L, with 0.1 mol/L NaOH)

30.0
Volume of titrant (mL)
Dil. Factor
Titrant
(buret)
0.000E+00

40.0

50.0

60.0

h1

h2

h3

h4

h5

Boric acid

Phosphoric acid

L-Glutamic acid

Acetic acid

Ammonia

2.6873

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

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

Click on K2 to Q2; select acids/bases; click on J2; read M1

1

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
Strong ACID

h2 titrant
Strong BASE

h3 titrant
Carbonic ac.

y coefficients for all species (read remark in A20)

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

1.0000

1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
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 = bp = SKp (calculated by the program)

Titrant

Titrand

Strong BASE

Carbonic ac.

Acid / Base

Boric acid

Phosphoric
acid

L-Glutamic
acid

-1
15.745

-2
6.352
10.329

Charge of B

-3
6.310E+13
3.467E+26
5.970E+35

-3
2.239E+12
3.540E+19
4.977E+21

-1
8.913E+09
2.344E+14
3.981E+16

Kw

1.007E-14

bp1
bp2
bp3
bp4
bp5
bp6

s = bp = SKp (calculated by the program)

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

Titrant

Acetic acid

Ammonia

HCl

Carbonic acid

Strong ACID

Strong BASE

-1
5.715E+04

0
1.754E+09

-1
1.000E-07

-2
2.133E+10
4.797E+16

-1
1.000E-06

-1
5.559E+15

pKas loaded from the Database

Titrand

Click on J2 to use these pKas in the Simulation

Carbonic ac.

Acid / Base

Boric acid

Phosphoric
acid

L-Glutamic
acid

-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
9.236
12.740
13.800

-3
2.148
7.199
12.350

-1
2.230
4.420
9.950

Acetic acid
-1
4.757

pKas in the Simulation

Ammonia

HCl

Carbonic acid

0
9.244

-1
-7.000

-2
6.352
10.329

Curvas anteriores retidas

Vol
1
0

3.164802
5.550821
7.204449
8.284732
8.963467
9.379517
9.6307
9.780957
9.870347
9.923351
9.954719
9.973262
9.984215
9.990683
9.994501
9.996755
9.998085
9.99887
9.999334
9.999609
9.999772
9.99987
9.99993
9.999971
10
10.00004
10.00008
10.00015
10.00026
10.00045
10.00076
10.00129
10.00219
10.00371
10.00628
10.01065
10.01805
10.0306
10.05188
10.08802
10.14946
10.25414
10.4332
10.74151
11.27848
12.23258
13.9896
17.44934
25.2575
50

Curvas anteriores retidas

pH
1
1.30103

Vol
2

pH
2
0 1.838538

Vol
3

pH
3
0

1.30103

Vol
4

pH
4

Vol
5

pH
5

1.530077
1.759125
1.988172
2.21722
2.446267
2.675315
2.904362
3.13341
3.362457
3.591505
3.820552
4.0496
4.278647
4.507695
4.736742
4.96579
5.194837
5.423885
5.652932
5.88198
6.111027
6.340075
6.569122
6.79817
7.027217
7.256265
7.485312
7.71436
7.943407
8.172455
8.401502
8.63055
8.859597
9.088645
9.317692
9.54674
9.775787
10.00483
10.23388
10.46293
10.69198
10.92102
11.15007
11.37912
11.60817
11.83721
12.06626
12.29531
12.52436
12.7534

2.049407
3.938869
5.618284
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

2.050888
2.263239
2.475589
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

3.165531
5.551868
7.205499
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

1.530137
1.759245
1.988352
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

Vol
6

pH
6

Vol
7

pH
7

Vol
8

pH
8

Vol
9

pH
9

Vol
10

pH
10

Vol
11

pH
11

Vol
12

pH
12

Vol
13

pH
13

Distribution Diagrams, Buffer Capacity and Protonation Curves

Acid/base system

Overall protonation constants

8

for the pKas

pKa1 = logKpn

2.148

b1

of the acid/base system

pKa2 = logKpn-1

7.199

b2

Phosphoric acid

pKa3 = logKpn-2

12.350

b3

a) as a function of pH and b) overlaid on

pKa4 = logKpn-3

b4

pKa5 = logKpn-4

b5

pKa6 = logKpn-5

b6

Buffer Capacity to be plotted for

concentration (mol/L)

Charge of B

-3

pKw

13.997

1.000000

Protonations

< aHiB

Distribution of HiB species

aB>

1.00

0.80

ai

0.60

0.40

0.20

0.00
0.0

1.0

2.0

3.0

4.0

5.0

6.0

7.0
pH

Buffer capacity

0.8
0.7

buffer capacity

0.6
0.5

0.4
0.3
0.2

8.0

9.0

10.0

11.0

0.2
0.1
0.0
0.0

1.0

2.0

3.0

4.0

5.0

6.0

7.0

8.0

9.0

10.0

11.0

12.0

pH

< aHiB

Distribution of HiB species

aB>

0.0
-1.0

log ai

-2.0
-3.0

-4.0
-5.0
-6.0
-7.0
-8.0
0.0

1.0

2.0

3.0

4.0

5.0

6.0

7.0

8.0

9.0

10.0

11.0

12.0

7.0
pH

8.0

9.0

10.0

11.0

12.0

pH
log buffer capacity

0.0

log buffer capacity

-1.0
-2.0
-3.0
-4.0
-5.0
-6.0
0.0

1.0

2.0

3.0

4.0

5.0

6.0

Average protonation (hm) of the base B

3.5
3.0

3.0

average protonation

2.5
2.0
1.5
1.0
0.5
0.0
0.0

1.0

2.0

3.0

4.0

5.0

6.0

7.0

8.0

9.0

10.0

11.0

12.0

8.0

9.0

10.0

11.0

12.0

pH
Mean charge (zm) of species HiB

0.0
-0.5

charge

-1.0
-1.5
-2.0
-2.5
-3.0
-3.5
0.0

1.0

2.0

3.0

4.0

5.0

6.0

7.0
pH

rotonation Curves

Overall protonation constants

<--- read comment

Color coding of species in all graphics

Warning:

bp

aB

2.239E+12

a HB

are estimated disregarding ionic

3.540E+19

a H 2B

strength effects. To refine values,

4.977E+21

a H 3B

point by point, use pH_calc.

a H 4B

Data ID on curves

a H 5B

How to copy/paste a curve

a H 6B

How to change the axis of a curve

All curves and the isoelectric point

3
No Isoelectrc Point in the pH range

0 e 14

Distribution of HiB species along a titration

1.00

0.80

ai

0.60

0.40

0.20

0.00
12.0

13.0

0.0

14.0

10.0

20.0

30.0
Volume (mL)

Buffer capacity alonga a titration

0.8
0.7
0.6
buffer capacity

11.0

0.5
0.4
0.3
0.2

0.2
0.1
12.0

13.0

0.0

14.0

0.0

10.0

20.0

30.0
Volume (mL)

Distribution of HiB species along a titration

0.0
-1.0

log ai

-2.0
-3.0
-4.0
-5.0
-6.0
-7.0
-8.0
12.0

13.0

14.0

0.0

10.0

20.0

30.0
Volume (mL)

log buffer capacity along a titration

0.0
-1.0
-2.0
log buffer capacity

11.0

-3.0
-4.0
-5.0
-6.0

12.0

13.0

14.0

0.0

3.0
2.5

10.0

20.0

30.0
Volume (mL)

Average protonation (hm) of the base along a titration

2.5

average protonation

2.0
1.5
1.0
0.5
0.0
12.0

13.0

0.0

14.0

10.0

20.0

30.0
Volume (mL)

Mean charge (zm)of species HiB along a titration

0.0
-0.5
-1.0
charge

11.0

-1.5
-2.0
-2.5
-3.0

12.0

13.0

14.0

0.0

10.0

20.0

30.0
Volume (mL)

Color coding
D o

n o t

c h a n g e

Change criteriously
Fill out, change or leave blank

Molar fraction of each species as a funci

pH

along a titration

< aHiB

aB>
14

pH
7

0
30.0

40.0

50.0

60.0

Volume (mL)

14

pH
7

0.000
0.200
0.400
0.600
0.800
1.000
1.200
1.400
1.600
1.800
2.000
2.200
2.400
2.600
2.800
3.000
3.200
3.400
3.600
3.800
4.000
4.200
4.400
4.600
4.800
5.000
5.200
5.400
5.600
5.800
6.000
6.200
6.400
6.600
6.800
7.000
7.200
7.400
7.600
7.800
8.000

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
1.386
1.284
1.200
1.136

30.0

40.0

50.0

0
60.0

Volume (mL)

along a titration

< aHiB

aB>
14

pH
7

0
30.0

40.0

50.0

60.0

Volume (mL)

14

pH
7

0
30.0
Volume (mL)

40.0

50.0

60.0

of the base along a titration

14

8.200
8.400
8.600
8.800
9.000
9.200
9.400
9.600
9.800
10.000
10.200
10.400
10.600
10.800
11.000
11.200
11.400
11.600
11.800
12.000
12.200
12.400
12.600
12.800
13.000
13.200
13.400
13.600
13.800
14.000

1.091
1.059
1.038
1.024
1.015
1.009
1.005
1.002
1.000
0.997
0.994
0.990
0.983
0.973
0.957
0.934
0.899
0.849
0.780
0.691
0.586
0.471
0.360
0.262
0.183
0.124
0.082
0.053
0.034
0.022

pH
7

30.0

40.0

50.0

60.0

Volume (mL)

ies HiB along a titration

14

pH
7

30.0
Volume (mL)

40.0

50.0

0
60.0

Do not change or delete

Options of the A8 slider
Simulated titration curve

Titration curve under Evaluatio

Titration curve under Regressi

No titration curve

Molar fraction of each species as a funciton of pH

alpha 0

alpha 1

HB

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.001
0.001
0.002
0.003
0.004
0.006
0.010
0.016
0.025
0.038
0.059
0.091
0.137
0.201
0.285
0.387
0.501
0.614
0.716
0.800
0.863

alpha 2
H2B
0.007
0.011
0.018
0.028
0.043
0.066
0.101
0.152
0.221
0.310
0.416
0.530
0.641
0.739
0.818
0.877
0.918
0.947
0.966
0.978
0.986
0.990
0.993
0.994
0.994
0.992
0.989
0.984
0.975
0.961
0.940
0.909
0.863
0.799
0.715
0.613
0.499
0.386
0.284
0.200
0.137

Molar fraction of each species

alpha 3
H3B
0.993
0.989
0.982
0.972
0.957
0.934
0.899
0.848
0.779
0.690
0.584
0.470
0.359
0.261
0.182
0.123
0.081
0.053
0.034
0.022
0.014
0.009
0.006
0.004
0.002
0.001
0.001
0.001
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

alpha 4
H4B

alpha 5
H5B

alpha 6
H6B

Buffer
Capacity
2.319
1.478
0.956
0.640
0.460
0.373
0.355
0.388
0.454
0.529
0.582
0.588
0.539
0.450
0.347
0.251
0.174
0.117
0.077
0.050
0.033
0.023
0.016
0.014
0.014
0.018
0.025
0.037
0.056
0.085
0.129
0.191
0.273
0.370
0.469
0.547
0.576
0.546
0.469
0.369
0.272

Vol

pH

0.000
2.157
4.096
5.754
7.077
8.061
8.749
9.210
9.508
9.697
9.817
9.894
9.944
9.982
10.014
10.050
10.098
10.170
10.282
10.457
10.730
11.144
11.748
12.577
13.626
14.824
16.044
17.146
18.041
18.706
19.169
19.478
19.677
19.804
19.886
19.941
19.982
20.018
20.059
20.115
20.200

1.806
2.020
2.235
2.449
2.664
2.878
3.093
3.307
3.522
3.736
3.951
4.165
4.380
4.594
4.809
5.023
5.238
5.452
5.667
5.881
6.096
6.310
6.525
6.739
6.954
7.168
7.383
7.598
7.812
8.027
8.241
8.456
8.670
8.885
9.099
9.314
9.528
9.743
9.957
10.172
10.386

0.000
0.000
0.000
0.000
0.000
0.001
0.001
0.002
0.003
0.004
0.007
0.011
0.017
0.027
0.043
0.066
0.101
0.151
0.220
0.309
0.414
0.529
0.640
0.738
0.817
0.876
0.918
0.947
0.966
0.978

0.909
0.941
0.962
0.975
0.984
0.989
0.993
0.994
0.995
0.994
0.992
0.988
0.982
0.972
0.957
0.934
0.899
0.849
0.780
0.691
0.585
0.471
0.360
0.262
0.183
0.124
0.082
0.053
0.034
0.022

0.091
0.059
0.038
0.024
0.016
0.010
0.006
0.004
0.002
0.002
0.001
0.001
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.190
0.129
0.085
0.056
0.036
0.024
0.017
0.013
0.012
0.014
0.019
0.027
0.041
0.063
0.097
0.146
0.215
0.304
0.410
0.515
0.596
0.632
0.623
0.591
0.576
0.617
0.755
1.039
1.539
2.368

20.333
20.548
20.896
21.459
22.365
23.818
26.155
29.983
36.644
50.000

10.601
10.815
11.030
11.244
11.459
11.673
11.888
12.102
12.317
12.531

Do not change or delete

Options of the A8 slider
Simulated titration curve
Titration curve under Evaluation
Titration curve under Regression
No titration curve

Molar fraction of each species during titration

h
2.687
2.573
2.450
2.333
2.234
2.157
2.102
2.065
2.040
2.025
2.015
2.009
2.004
2.001
1.998
1.995
1.990
1.983
1.972
1.954
1.927
1.886
1.825
1.742
1.637
1.518
1.396
1.285
1.196
1.129
1.083
1.052
1.032
1.020
1.012
1.007
1.003
1.000
0.998
0.994
0.990

alpha 0

alpha 1

HB
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.001
0.001
0.001
0.002
0.004
0.007
0.011

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.001
0.001
0.002
0.002
0.004
0.007
0.011
0.018
0.029
0.046
0.073
0.114
0.175
0.258
0.363
0.482
0.604
0.715
0.804
0.870
0.917
0.947
0.967
0.979
0.987
0.991
0.994
0.995
0.994
0.992
0.989

alpha 2
H2B
0.313
0.427
0.550
0.667
0.766
0.843
0.898
0.935
0.959
0.975
0.984
0.990
0.993
0.994
0.994
0.992
0.988
0.982
0.971
0.954
0.927
0.885
0.825
0.742
0.637
0.518
0.396
0.285
0.196
0.129
0.083
0.052
0.033
0.020
0.012
0.008
0.005
0.003
0.002
0.001
0.001

alpha 3
H3B
0.687
0.573
0.450
0.333
0.234
0.157
0.102
0.065
0.041
0.025
0.015
0.010
0.006
0.004
0.002
0.001
0.001
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

alpha 4
H4B

alpha 5
H5B

alpha 6
H6B

0.983
0.972
0.955
0.927
0.886
0.826
0.744
0.639
0.519
0.397

0.017
0.028
0.046
0.073
0.114
0.174
0.256
0.361
0.481
0.603

0.982
0.971
0.954
0.927
0.886
0.826
0.744
0.639
0.519
0.397

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

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

scaling

scaling

scaling

Buffer

pH/14

n*pH/8

n*pH/6

Capacity

0.129
0.144
0.160
0.175
0.190
0.206
0.221
0.236
0.252
0.267
0.282
0.298
0.313
0.328
0.343
0.359
0.374
0.389
0.405
0.420
0.435
0.451
0.466
0.481
0.497
0.512
0.527
0.543
0.558
0.573
0.589
0.604
0.619
0.635
0.650
0.665
0.681
0.696
0.711
0.727
0.742

0.387
0.433
0.479
0.525
0.571
0.617
0.663
0.709
0.755
0.801
0.847
0.893
0.939
0.985
1.030
1.076
1.122
1.168
1.214
1.260
1.306
1.352
1.398
1.444
1.490
1.536
1.582
1.628
1.674
1.720
1.766
1.812
1.858
1.904
1.950
1.996
2.042
2.088
2.134
2.180
2.226

0.103
0.115
0.128
0.140
0.152
0.164
0.177
0.189
0.201
0.214
0.226
0.238
0.250
0.263
0.275
0.287
0.299
0.312
0.324
0.336
0.348
0.361
0.373
0.385
0.397
0.410
0.422
0.434
0.446
0.459
0.471
0.483
0.495
0.508
0.520
0.532
0.544
0.557
0.569
0.581
0.593

0.531
0.585
0.583
0.520
0.417
0.308
0.213
0.141
0.091
0.058
0.037
0.024
0.017
0.014
0.014
0.018
0.027
0.041
0.065
0.101
0.156
0.234
0.332
0.441
0.532
0.575
0.551
0.470
0.363
0.260
0.176
0.115
0.073
0.046
0.030
0.020
0.014
0.012
0.013
0.018
0.027

log alpha 0

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
7.400
7.600
7.800
8.000

-19.909
-19.316
-18.727
-18.143
-17.568
-17.005
-16.458
-15.930
-15.425
-14.942
-14.480
-14.036
-13.606
-13.186
-12.773
-12.364
-11.959
-11.555
-11.153
-10.752
-10.352
-9.952
-9.552
-9.154
-8.756
-8.360
-7.966
-7.576
-7.190
-6.813
-6.446
-6.095
-5.762
-5.450
-5.162
-4.895
-4.647
-4.414

log alpha 1 log alpha 2 log alpha 3

H2B
H3B
HB
-9.350
-8.952
-8.555
-8.159
-7.766
-7.377
-6.993
-6.618
-6.255
-5.908
-5.580
-5.275
-4.992
-4.730
-4.486
-4.256
-4.036
-3.823
-3.614
-3.409
-3.205
-3.003
-2.802
-2.602
-2.402
-2.202
-2.004
-1.806
-1.610
-1.416
-1.226
-1.041
-0.863
-0.697
-0.545
-0.412
-0.301
-0.212
-0.145
-0.097
-0.064

-2.151
-1.953
-1.756
-1.560
-1.367
-1.178
-0.994
-0.819
-0.656
-0.509
-0.381
-0.276
-0.193
-0.131
-0.087
-0.057
-0.037
-0.024
-0.015
-0.010
-0.006
-0.004
-0.003
-0.003
-0.003
-0.003
-0.005
-0.007
-0.011
-0.017
-0.027
-0.042
-0.064
-0.098
-0.146
-0.213
-0.302
-0.413
-0.546
-0.698
-0.865

-0.003
-0.005
-0.008
-0.012
-0.019
-0.030
-0.046
-0.071
-0.108
-0.161
-0.233
-0.328
-0.445
-0.583
-0.739
-0.909
-1.089
-1.276
-1.467
-1.662
-1.858
-2.056
-2.255
-2.455
-2.655
-2.855
-3.057
-3.259
-3.463
-3.669
-3.879
-4.093
-4.316
-4.550
-4.798
-5.065
-5.353
-5.665
-5.998
-6.350
-6.717

0.757
0.773
0.788
0.803
0.818
0.834
0.849
0.864
0.880
0.895

2.272
2.318
2.363
2.409
2.455
2.501
2.547
2.593
2.639
2.685

0.606
0.618
0.630
0.643
0.655
0.667
0.679
0.692
0.704
0.716

0.041
0.065
0.103
0.159
0.239
0.342
0.457
0.561
0.623
0.630

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

-4.191
-3.977
-3.767
-3.561
-3.357
-3.155
-2.953
-2.752
-2.552
-2.353
-2.153
-1.955
-1.758
-1.562
-1.369
-1.180
-0.996
-0.821
-0.658
-0.510
-0.382
-0.277
-0.194
-0.132
-0.088
-0.057
-0.037
-0.024
-0.015
-0.010

-0.041
-0.027
-0.017
-0.011
-0.007
-0.005
-0.003
-0.002
-0.002
-0.003
-0.003
-0.005
-0.008
-0.012
-0.019
-0.030
-0.046
-0.071
-0.108
-0.160
-0.232
-0.327
-0.444
-0.582
-0.738
-0.907
-1.087
-1.274
-1.465
-1.660

-1.042
-1.228
-1.418
-1.612
-1.808
-2.006
-2.204
-2.403
-2.603
-2.804
-3.004
-3.206
-3.409
-3.613
-3.820
-4.031
-4.247
-4.472
-4.709
-4.961
-5.233
-5.528
-5.845
-6.183
-6.539
-6.908
-7.288
-7.675
-8.066
-8.461

-7.094
-7.480
-7.870
-8.264
-8.660
-9.058
-9.456
-9.855
-10.255
-10.656
-11.056
-11.458
-11.861
-12.265
-12.672
-13.083
-13.499
-13.924
-14.361
-14.813
-15.285
-15.780
-16.297
-16.835
-17.391
-17.960
-18.540
-19.127
-19.718

a funciton of pH

logarithm of molar fraction of each species during titration

log alpha 4 log alpha 5 log alpha 6 Buffer same
H4B
H5B
H6B
Capacity
Vol
0.365
0.170
-0.019
-0.194
-0.338
-0.428
-0.450
-0.411
-0.343
-0.277
-0.235
-0.231
-0.268
-0.347
-0.460
-0.600
-0.759
-0.932
-1.113
-1.298
-1.479
-1.647
-1.783
-1.857
-1.846
-1.754
-1.608
-1.435
-1.252
-1.068
-0.889
-0.719
-0.565
-0.432
-0.328
-0.262
-0.240
-0.263
-0.329
-0.433
-0.566

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

same

log alpha 0

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
7.400
7.600
7.800
8.000

-16.442
-15.878
-15.339
-14.826
-14.337
-13.866
-13.410
-12.963
-12.523
-12.087
-11.654
-11.223
-10.792
-10.363
-9.934
-9.505
-9.078
-8.652
-8.228
-7.806
-7.390
-6.981
-6.582
-6.199
-5.837
-5.498
-5.186
-4.898
-4.633
-4.384
-4.147
-3.918
-3.694
-3.474
-3.257
-3.040
-2.825
-2.610
-2.395
-2.182
-1.969

log alpha 1 log alpha 2

H2B
HB
-5.898
-5.548
-5.224
-4.925
-4.651
-4.395
-4.153
-3.921
-3.695
-3.474
-3.255
-3.038
-2.822
-2.607
-2.393
-2.179
-1.966
-1.754
-1.545
-1.338
-1.136
-0.941
-0.757
-0.589
-0.441
-0.317
-0.219
-0.146
-0.095
-0.060
-0.038
-0.023
-0.015
-0.009
-0.006
-0.004
-0.003
-0.002
-0.003
-0.003
-0.005

-0.505
-0.369
-0.260
-0.176
-0.116
-0.074
-0.047
-0.029
-0.018
-0.011
-0.007
-0.005
-0.003
-0.003
-0.003
-0.003
-0.005
-0.008
-0.013
-0.020
-0.033
-0.053
-0.083
-0.129
-0.196
-0.286
-0.403
-0.544
-0.708
-0.888
-1.080
-1.280
-1.486
-1.695
-1.906
-2.118
-2.332
-2.546
-2.761
-2.976
-3.192

-0.721
-0.891
-1.070
-1.255
-1.440
-1.616
-1.771
-1.878
-1.909
-1.852
-1.727
-1.564
-1.383
-1.198
-1.014
-0.835
-0.668
-0.516
-0.388
-0.288
-0.225
-0.199
-0.206
-0.228
-0.240
-0.210
-0.122
0.017
0.187
0.374

20.333
20.548
20.896
21.459
22.365
23.818
26.155
29.983
36.644
50.000

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

-1.757
-1.548
-1.341
-1.139
-0.944
-0.760
-0.591
-0.442
-0.318
-0.220

-0.008
-0.013
-0.020
-0.033
-0.052
-0.083
-0.129
-0.195
-0.285
-0.401

-3.409
-3.629
-3.851
-4.078
-4.312
-4.557
-4.817
-5.098
-5.402
-5.733

tion of each species during titration

Mean charge of species HiB

log alpha 3 log alpha 4 log alpha 5 log alpha 6

scaling
scaling
Buffer
H3B
H4B
H5B
H6B pH (-8 a 0)pH (-6 a 0) Capacity
-0.163
-0.242
-0.347
-0.477
-0.632
-0.805
-0.992
-1.189
-1.392
-1.600
-1.810
-2.022
-2.235
-2.449
-2.664
-2.879
-3.095
-3.312
-3.532
-3.754
-3.981
-4.215
-4.460
-4.721
-5.002
-5.307
-5.638
-5.994
-6.372
-6.766
-7.173
-7.587
-8.008
-8.431
-8.857
-9.284
-9.712
-10.140
-10.570
-10.999
-11.430

-6.968
-6.845
-6.723
-6.600
-6.478
-6.355
-6.233
-6.110
-5.987
-5.865
-5.742
-5.620
-5.497
-5.375
-5.252
-5.129
-5.007
-4.884
-4.762
-4.639
-4.517
-4.394
-4.271
-4.149
-4.026
-3.904
-3.781
-3.659
-3.536
-3.413
-3.291
-3.168
-3.046
-2.923
-2.801
-2.678
-2.555
-2.433
-2.310
-2.188
-2.065

-5.226
-5.134
-5.042
-4.950
-4.858
-4.766
-4.674
-4.583
-4.491
-4.399
-4.307
-4.215
-4.123
-4.031
-3.939
-3.847
-3.755
-3.663
-3.571
-3.479
-3.387
-3.296
-3.204
-3.112
-3.020
-2.928
-2.836
-2.744
-2.652
-2.560
-2.468
-2.376
-2.284
-2.192
-2.100
-2.008
-1.917
-1.825
-1.733
-1.641
-1.549

-0.275
-0.233
-0.234
-0.284
-0.380
-0.512
-0.672
-0.851
-1.042
-1.239
-1.435
-1.620
-1.772
-1.856
-1.843
-1.739
-1.576
-1.387
-1.190
-0.994
-0.806
-0.632
-0.479
-0.356
-0.274
-0.240
-0.259
-0.328
-0.440
-0.586
-0.755
-0.940
-1.135
-1.333
-1.529
-1.708
-1.847
-1.909
-1.871
-1.748
-1.576

vs

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
7.400
7.600
7.800
8.000

vs

zm

Vol

-0.007
-0.011
-0.018
-0.028
-0.043
-0.066
-0.101
-0.152
-0.221
-0.310
-0.416
-0.530
-0.641
-0.739
-0.818
-0.877
-0.919
-0.947
-0.966
-0.979
-0.987
-0.992
-0.996
-0.999
-1.002
-1.005
-1.009
-1.015
-1.024
-1.038
-1.059
-1.091
-1.137
-1.201
-1.285
-1.387
-1.501
-1.614
-1.716
-1.800
-1.864

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

-11.862
-12.296
-12.732
-13.174
-13.622
-14.082
-14.557
-15.052
-15.571
-16.116

-1.943
-1.820
-1.697
-1.575
-1.452
-1.330
-1.207
-1.085
-0.962
-0.839

-1.457
-1.365
-1.273
-1.181
-1.089
-0.997
-0.905
-0.813
-0.721
-0.630

-1.383
-1.184
-0.987
-0.797
-0.622
-0.466
-0.340
-0.251
-0.206
-0.201

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

-1.909
-1.941
-1.962
-1.976
-1.985
-1.991
-1.995
-1.998
-2.000
-2.003
-2.006
-2.010
-2.017
-2.027
-2.043
-2.066
-2.101
-2.151
-2.220
-2.309
-2.414
-2.529
-2.640
-2.738
-2.817
-2.876
-2.918
-2.947
-2.966
-2.978

10.601
10.815
11.030
11.244
11.459
11.673
11.888
12.102
12.317
12.531

charge of species HiB

scale

zm
-0.313
-0.427
-0.550
-0.667
-0.766
-0.843
-0.898
-0.935
-0.960
-0.975
-0.985
-0.991
-0.996
-0.999
-1.002
-1.005
-1.010
-1.017
-1.028
-1.046
-1.073
-1.114
-1.175
-1.258
-1.363
-1.482
-1.604
-1.715
-1.804
-1.871
-1.917
-1.948
-1.968
-1.980
-1.988
-1.993
-1.997
-2.000
-2.002
-2.006
-2.010

z+N.pH/14
-2.613
-2.567
-2.521
-2.475
-2.429
-2.383
-2.337
-2.291
-2.245
-2.199
-2.153
-2.107
-2.061
-2.015
-1.970
-1.924
-1.878
-1.832
-1.786
-1.740
-1.694
-1.648
-1.602
-1.556
-1.510
-1.464
-1.418
-1.372
-1.326
-1.280
-1.234
-1.188
-1.142
-1.096
-1.050
-1.004
-0.958
-0.912
-0.866
-0.820
-0.774

-2.017
-2.028
-2.045
-2.073
-2.114
-2.174
-2.256
-2.361
-2.481
-2.603

-0.728
-0.682
-0.637
-0.591
-0.545
-0.499
-0.453
-0.407
-0.361
-0.315

Evaluation of Real and Simulated Titration Data by Derivatives with Int

Interpolation and smoothing by cubic splines

Degree of smoothing
(0 to 100%)
Interpolated points

Fitted pH

dpH/dV

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

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

2.2650
2.3873
2.6616
2.7868
3.0608
3.2903
3.4062
3.5555
3.7837
4.0265
4.2442
4.4232
4.5776
4.7280
4.8961

0.0174
0.1139
0.0817
0.1468
0.2843
0.2091
0.2443
0.6871
1.2841
1.8639
2.2537
2.4997
2.5932
2.5385
2.3347

10.198

5.192

5.0982

1.9871

10.328
10.525
10.825
11.278
11.953

5.380
5.567
5.768
6.083
6.222

5.3370
5.5895
5.8282
6.0669
6.2357

1.5018
0.9782
0.6343
0.3735
0.2006

12.926
14.267
16.007
18.090
20.362
22.596
24.584
26.199
27.418
28.288
28.885

6.444
6.617
6.828
6.995
7.224
7.537
7.631
7.783
7.983
8.285
8.406

6.4405
6.6186
6.8270
6.9953
7.2250
7.5356
7.6323
7.7808
7.9917
8.2628
8.4041

0.1819
0.1164
0.1034
0.0755
0.1404
0.0866
0.0589
0.1144
0.2901
0.2432
0.3238

29.284
29.547
29.720
29.836
29.918
29.983
30.045
30.116

8.629
8.798
9.096
9.085
9.400
9.451
9.812
10.285

8.5881
8.8196
9.0661
9.2870
9.4741
9.6368
9.7967
9.9775

0.6890
1.2411
1.7818
2.2237
2.4839
2.5930
2.5596
2.3533

raw data

300

smoothed data

14
12
10
8
pH

pH

6
4
2

0
0

10

20
Volume (mL)

2nd derivative

1st derivative

2
1

dpH/dV

Volume

80

0
0

-1
-2

-3

10

20

30.212
30.354
30.570
30.905
31.427
32.239
33.495
35.422
38.365
42.878
50.000

10.295
10.522
10.628
10.915
11.085
11.226
11.385
11.677
11.805
12.007
12.224

10.1952
10.4478
10.7013
10.9279
11.0960
11.2276
11.3864
11.6756
11.8057
12.0073
12.2235

1.9722
1.4191
0.8725
0.4652
0.2113
0.1279
0.1433
0.1129
0.0229
0.0474
0.0217

ration Data by Derivatives with Interpolation

Inflection auto-finder - first-derivative-base

Fit quality of the splines to pH

Fitting range (zoom)

Initial volume

0.000

Final volume

50.000

Fitted pH std. dev.

0.0963

Correlation coefficient

0.9995

Titration with 0.100 mol/L NaOH of 20 mL

of sample containing 0.05 mol/L H3PO4 and
0.05 mol/L NaH2PO4 with simulated dispersion
(sVol=0.05 mL and spH=0.05)

30

40

50

Detector threshold |dpH/dV| >

Detected inflection points
step

Volume

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

10.0158
30.0292

60

Volume (mL)

Volume of titrand (sample pipeted into cell)

Concentration of titrant (in the buret)

30

40

50

60

step

Vol. Inflection

1
2
3
4
5
6
7
8
9
10

10.0158
30.0292

Results of the Example:

[H3PO4] = 0,0501 mol/L in the 20 mL of sample
[NaH2PO4] = [H2PO4- found] - [H3PO4] = 0,1000 - 0,501 = 0
Remember: half of the determined H2PO4- comes from the H3
Volume (mL)

How to change the axis of a curve

How to copy/paste a curve
Data ID on curves

Color coding

Inflection auto-finder - first-derivative-based

1

D o

guess value 0.398480812

Detected inflection points

pH

c h a n g e

or

change

Interpolated spline smoothed data

2

Interp. Vol.

Fitted pH

dpH/dV

d pH/dV

0.0000
0.1667
0.3333
0.5000
0.6667
0.8333
1.0000
1.1667
1.3333
1.5000
1.6667
1.8333
2.0000
2.1667
2.3333

2.2650
2.2680
2.2710
2.2744
2.2781
2.2824
2.2875
2.2933
2.3002
2.3082
2.3174
2.3280
2.3402
2.3541
2.3698

0.0174
0.0178
0.0191
0.0212
0.0241
0.0279
0.0325
0.0380
0.0443
0.0515
0.0595
0.0683
0.0780
0.0885
0.0999

0.0000
0.0025
0.0051
0.0076
0.0101
0.0126
0.0152
0.0177
0.0202
0.0227
0.0253
0.0278
0.0303
0.0328
0.0354

Titrand concentration calculator

2.5000

2.3874

0.1121

0.0378

(optional and modifiable)

2.6667
2.8333
3.0000
3.1667
3.3333

2.4071
2.4285
2.4512
2.4748
2.4990

0.1235
0.1326
0.1394
0.1439
0.1460

0.0308
0.0238
0.0168
0.0099
0.0029

3.5000
3.6667
3.8333
4.0000
4.1667
4.3333
4.5000
4.6667
4.8333
5.0000
5.1667

2.5233
2.5475
2.5710
2.5935
2.6146
2.6339
2.6510
2.6656
2.6777
2.6879
2.6970

0.1458
0.1432
0.1384
0.1312
0.1216
0.1098
0.0956
0.0794
0.0660
0.0572
0.0531

-0.0041
-0.0111
-0.0181
-0.0251
-0.0321
-0.0391
-0.0461
-0.0470
-0.0332
-0.0194
-0.0057

5.3333
5.5000
5.6667
5.8333
6.0000
6.1667
6.3333
6.5000

2.7058
2.7151
2.7255
2.7380
2.7532
2.7719
2.7949
2.8225

0.0535
0.0585
0.0681
0.0822
0.1010
0.1244
0.1519
0.1785

0.0081
0.0219
0.0356
0.0494
0.0632
0.0769
0.0836
0.0758

4.661
9.755

dpH/dV

Fill out

n o t

2.598996092 -0.022834502
2.602270413 -0.157678286

e of titrand (sample pipeted into cell)

20
Concentration of titrant (in the buret)
0.1
Number of mols of titrant
total

d pH/dV

stepwise

mL
mol/L
Result (mol/L)
[species]

0.001001583 0.001001583 0.05007917

0.003002917 0.002001333 0.10006667

= 0,0501 mol/L in the 20 mL of sample

O4] = [H2PO4- found] - [H3PO4] = 0,1000 - 0,501 = 0,0499 mol/L
er: half of the determined H2PO4- comes from the H3PO4
How to change the axis of a curve
How to copy/paste a curve

6.6667
6.8333
7.0000
7.1667
7.3333
7.5000
7.6667
7.8333
8.0000
8.1667
8.3333
8.5000
8.6667
8.8333
9.0000
9.1667
9.3333
9.5000
9.6667
9.8333
10.0000
10.1667
10.3333
10.5000
10.6667
10.8333
11.0000
11.1667
11.3333
11.5000
11.6667
11.8333
12.0000
12.1667
12.3333
12.5000
12.6667
12.8333
13.0000
13.1667
13.3333
13.5000
13.6667
13.8333
14.0000
14.1667
14.3333
14.5000
14.6667
14.8333
15.0000
15.1667
15.3333
15.5000
15.6667
15.8333

2.8542
2.8898
2.9287
2.9705
3.0147
3.0610
3.1088
3.1566
3.2030
3.2466
3.2857
3.3196
3.3510
3.3839
3.4226
3.4773
3.5658
3.7061
3.9160
4.2204
4.6198
5.0311
5.3451
5.5633
5.7169
5.8338
5.9340
6.0192
6.0873
6.1388
6.1788
6.2124
6.2451
6.2800
6.3164
6.3531
6.3890
6.4230
6.4540
6.4816
6.5065
6.5290
6.5498
6.5694
6.5883
6.6071
6.6263
6.6462
6.6666
6.6873
6.7082
6.7290
6.7496
6.7698
6.7895
6.8084

0.2024
0.2238
0.2425
0.2586
0.2722
0.2831
0.2882
0.2843
0.2714
0.2496
0.2187
0.1917
0.1888
0.2105
0.2634
0.4111
0.6691
1.0322
1.5153
2.1334
2.5937
2.2100
1.5698
1.0827
0.7861
0.6418
0.5585
0.4619
0.3545
0.2690
0.2155
0.1939
0.2028
0.2148
0.2202
0.2188
0.2108
0.1961
0.1757
0.1570
0.1416
0.1294
0.1206
0.1150
0.1126
0.1136
0.1174
0.1210
0.1235
0.1249
0.1252
0.1245
0.1227
0.1198
0.1158
0.1108

0.0679
0.0601
0.0523
0.0445
0.0367
0.0288
0.0018
-0.0251
-0.0521
-0.0790
-0.1059
-0.0453
0.0282
0.1016
0.2773
0.6085
0.9371
1.2411
1.7369
1.7011
0.3513
-1.9318
-1.7807
-1.1430
-0.6601
-0.2303
-0.2699
-0.3096
-0.3045
-0.2086
-0.1127
-0.0168
0.0462
0.0261
0.0061
-0.0140
-0.0341
-0.0542
-0.0609
-0.0511
-0.0413
-0.0315
-0.0217
-0.0119
-0.0021
0.0077
0.0123
0.0091
0.0059
0.0026
-0.0006
-0.0038
-0.0070
-0.0103
-0.0135
-0.0167

16.0000
16.1667
16.3333
16.5000
16.6667
16.8333
17.0000
17.1667
17.3333
17.5000
17.6667
17.8333
18.0000
18.1667
18.3333
18.5000
18.6667
18.8333
19.0000
19.1667
19.3333
19.5000
19.6667
19.8333
20.0000
20.1667
20.3333
20.5000
20.6667
20.8333
21.0000
21.1667
21.3333
21.5000
21.6667
21.8333
22.0000
22.1667
22.3333
22.5000
22.6667
22.8333
23.0000
23.1667
23.3333
23.5000
23.6667
23.8333
24.0000
24.1667
24.3333
24.5000
24.6667
24.8333
25.0000
25.1667

6.8264
6.8433
6.8592
6.8742
6.8884
6.9020
6.9151
6.9277
6.9400
6.9521
6.9642
6.9763
6.9885
7.0010
7.0139
7.0273
7.0411
7.0555
7.0705
7.0862
7.1026
7.1199
7.1381
7.1573
7.1774
7.1987
7.2211
7.2447
7.2693
7.2946
7.3204
7.3464
7.3722
7.3976
7.4224
7.4463
7.4689
7.4900
7.5094
7.5267
7.5417
7.5543
7.5650
7.5740
7.5817
7.5884
7.5945
7.6003
7.6062
7.6125
7.6196
7.6277
7.6373
7.6484
7.6609
7.6747

0.1047
0.0983
0.0926
0.0877
0.0834
0.0798
0.0769
0.0747
0.0732
0.0724
0.0723
0.0729
0.0742
0.0762
0.0786
0.0814
0.0845
0.0881
0.0921
0.0965
0.1012
0.1064
0.1119
0.1179
0.1242
0.1310
0.1381
0.1449
0.1501
0.1536
0.1554
0.1556
0.1541
0.1510
0.1462
0.1397
0.1315
0.1217
0.1103
0.0971
0.0826
0.0696
0.0586
0.0497
0.0429
0.0381
0.0354
0.0348
0.0362
0.0397
0.0452
0.0528
0.0622
0.0710
0.0791
0.0864

-0.0200
-0.0181
-0.0160
-0.0139
-0.0118
-0.0097
-0.0076
-0.0055
-0.0034
-0.0013
0.0007
0.0028
0.0049
0.0066
0.0078
0.0090
0.0101
0.0113
0.0125
0.0137
0.0149
0.0161
0.0172
0.0184
0.0196
0.0208
0.0220
0.0180
0.0130
0.0080
0.0030
-0.0020
-0.0069
-0.0119
-0.0169
-0.0219
-0.0269
-0.0319
-0.0369
-0.0419
-0.0422
-0.0360
-0.0298
-0.0236
-0.0174
-0.0112
-0.0050
0.0012
0.0073
0.0135
0.0197
0.0259
0.0278
0.0255
0.0231
0.0207

25.3333
25.5000
25.6667
25.8333
26.0000
26.1667
26.3333
26.5000
26.6667
26.8333
27.0000
27.1667
27.3333
27.5000
27.6667
27.8333
28.0000
28.1667
28.3333
28.5000
28.6667
28.8333
29.0000
29.1667
29.3333
29.5000
29.6667
29.8333
30.0000
30.1667
30.3333
30.5000
30.6667
30.8333
31.0000
31.1667
31.3333
31.5000
31.6667
31.8333
32.0000
32.1667
32.3333
32.5000
32.6667
32.8333
33.0000
33.1667
33.3333
33.5000
33.6667
33.8333
34.0000
34.1667
34.3333
34.5000

7.6897
7.7057
7.7225
7.7401
7.7584
7.7771
7.7963
7.8166
7.8389
7.8644
7.8938
7.9282
7.9686
8.0157
8.0687
8.1241
8.1790
8.2299
8.2738
8.3107
8.3467
8.3887
8.4436
8.5187
8.6218
8.7672
8.9800
9.2808
9.6796
10.0958
10.4163
10.6330
10.7824
10.8909
10.9706
11.0298
11.0748
11.1113
11.1429
11.1707
11.1955
11.2182
11.2396
11.2603
11.2806
11.3008
11.3213
11.3423
11.3641
11.3872
11.4116
11.4371
11.4635
11.4903
11.5174
11.5442

0.0929
0.0987
0.1036
0.1077
0.1110
0.1136
0.1175
0.1270
0.1424
0.1636
0.1906
0.2233
0.2619
0.3033
0.3285
0.3342
0.3206
0.2876
0.2373
0.2119
0.2273
0.2837
0.3822
0.5268
0.7225
1.0500
1.5221
2.1152
2.5903
2.2589
1.5887
1.0561
0.7606
0.5531
0.4105
0.3067
0.2385
0.2029
0.1773
0.1569
0.1416
0.1315
0.1260
0.1227
0.1213
0.1217
0.1241
0.1283
0.1344
0.1423
0.1501
0.1560
0.1600
0.1620
0.1620
0.1602

0.0183
0.0159
0.0136
0.0112
0.0088
0.0064
0.0200
0.0374
0.0548
0.0722
0.0896
0.1070
0.1244
0.1047
0.0465
-0.0117
-0.0700
-0.1282
-0.1377
-0.0150
0.1077
0.2304
0.3641
0.5029
0.7420
1.2225
1.5730
2.0393
0.4933
-1.9206
-1.9375
-1.1932
-0.7282
-0.5166
-0.3649
-0.2581
-0.1513
-0.0846
-0.0691
-0.0536
-0.0381
-0.0226
-0.0127
-0.0071
-0.0015
0.0042
0.0098
0.0154
0.0211
0.0263
0.0205
0.0147
0.0089
0.0031
-0.0027
-0.0085

34.6667
34.8333
35.0000
35.1667
35.3333
35.5000
35.6667
35.8333
36.0000
36.1667
36.3333
36.5000
36.6667
36.8333
37.0000
37.1667
37.3333
37.5000
37.6667
37.8333
38.0000
38.1667
38.3333
38.5000
38.6667
38.8333
39.0000
39.1667
39.3333
39.5000
39.6667
39.8333
40.0000
40.1667
40.3333
40.5000
40.6667
40.8333
41.0000
41.1667
41.3333
41.5000
41.6667
41.8333
42.0000
42.1667
42.3333
42.5000
42.6667
42.8333
43.0000
43.1667
43.3333
43.5000
43.6667
43.8333

11.5706
11.5962
11.6207
11.6438
11.6651
11.6843
11.7014
11.7164
11.7295
11.7410
11.7508
11.7593
11.7666
11.7727
11.7779
11.7824
11.7862
11.7896
11.7926
11.7956
11.7985
11.8016
11.8050
11.8089
11.8133
11.8182
11.8234
11.8291
11.8352
11.8417
11.8484
11.8555
11.8629
11.8705
11.8783
11.8863
11.8946
11.9029
11.9114
11.9200
11.9286
11.9373
11.9460
11.9547
11.9634
11.9719
11.9805
11.9888
11.9971
12.0052
12.0131
12.0207
12.0282
12.0355
12.0427
12.0496

0.1564
0.1506
0.1430
0.1334
0.1218
0.1087
0.0960
0.0843
0.0736
0.0638
0.0549
0.0470
0.0400
0.0340
0.0288
0.0247
0.0215
0.0192
0.0178
0.0174
0.0180
0.0194
0.0219
0.0249
0.0277
0.0304
0.0330
0.0354
0.0376
0.0397
0.0416
0.0433
0.0449
0.0464
0.0476
0.0488
0.0497
0.0505
0.0512
0.0517
0.0520
0.0522
0.0522
0.0521
0.0518
0.0513
0.0507
0.0499
0.0490
0.0479
0.0467
0.0455
0.0444
0.0433
0.0422
0.0411

-0.0143
-0.0201
-0.0259
-0.0317
-0.0375
-0.0393
-0.0365
-0.0337
-0.0308
-0.0280
-0.0252
-0.0224
-0.0196
-0.0167
-0.0139
-0.0111
-0.0083
-0.0054
-0.0026
0.0002
0.0030
0.0058
0.0087
0.0088
0.0084
0.0079
0.0074
0.0069
0.0065
0.0060
0.0055
0.0050
0.0046
0.0041
0.0036
0.0031
0.0027
0.0022
0.0017
0.0012
0.0008
0.0003
-0.0002
-0.0007
-0.0011
-0.0016
-0.0021
-0.0026
-0.0030
-0.0035
-0.0036
-0.0035
-0.0034
-0.0033
-0.0032
-0.0031

44.0000
44.1667
44.3333
44.5000
44.6667
44.8333
45.0000
45.1667
45.3333
45.5000
45.6667
45.8333
46.0000
46.1667
46.3333
46.5000
46.6667
46.8333
47.0000
47.1667
47.3333
47.5000
47.6667
47.8333
48.0000
48.1667
48.3333
48.5000
48.6667
48.8333
49.0000
49.1667
49.3333
49.5000
49.6667
49.8333
50.0000

12.0564
12.0630
12.0694
12.0757
12.0818
12.0878
12.0936
12.0993
12.1048
12.1102
12.1155
12.1206
12.1257
12.1306
12.1354
12.1401
12.1448
12.1493
12.1537
12.1581
12.1623
12.1665
12.1706
12.1747
12.1787
12.1826
12.1865
12.1904
12.1941
12.1979
12.2016
12.2053
12.2090
12.2127
12.2163
12.2199
12.2235

0.0401
0.0391
0.0381
0.0372
0.0362
0.0353
0.0345
0.0337
0.0328
0.0321
0.0313
0.0306
0.0299
0.0292
0.0286
0.0280
0.0274
0.0269
0.0263
0.0258
0.0254
0.0249
0.0245
0.0241
0.0238
0.0235
0.0232
0.0229
0.0227
0.0224
0.0223
0.0221
0.0220
0.0219
0.0218
0.0218
0.0217

-0.0031
-0.0030
-0.0029
-0.0028
-0.0027
-0.0026
-0.0025
-0.0025
-0.0024
-0.0023
-0.0022
-0.0021
-0.0020
-0.0020
-0.0019
-0.0018
-0.0017
-0.0016
-0.0015
-0.0014
-0.0014
-0.0013
-0.0012
-0.0011
-0.0010
-0.0009
-0.0008
-0.0008
-0.0007
-0.0006
-0.0005
-0.0004
-0.0003
-0.0003
-0.0002
-0.0001
0.0000

Titration Data Analysis - Multiple Regression

Concentrations (in mol/L) known or to fit (in blue) and equilibrium conc. of titrant at initial pH
Titrand
Species
[B]
[HB]
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]

Citric acid

Hydroxide ion

Ascorbic acid

EDTA

1.25749E-09
1.63937E-05
0.004952765
0.034835294
0
0
0

0
0
0
0
0
0
0

1.41194E-13
0.000456023
0.030071735
0
0
0
0

0
0
0
0
0
0
0

S[HiB]

0.039804454

0.030527758

S[H] bound
max. free H

0.114427807
0.004985556

0
0

0.060599493
0.000456023

0
0

Titrant

Strong ACID

Strong BASE

Carbonic ac.

0.1

[B]

Sample

[HB]

20

[H2B]

SS

S[HiB]

0.1

0.1

S[H]

Titration with 0.100 mol/L NaOH of 20.0 mL

14.0

of a mixture of 0.040 mol/L citric acid

+ 0.030 mol/L ascorbic acid
(sVol=0.02; spH=0.02)

12.0

10.0

pH

8.0

6.0

4.0

2.0

0.0

0.0

10.0

20.0

30.0
Titrant volume (mL)

Vad
(mL)
0.000
0.897
1.864
2.961
4.198
5.548
6.970
8.440
9.958
11.528
13.142
14.769
16.357
17.845
19.182
20.352
21.384
22.343
23.297
24.292
25.326
26.348
27.280
28.063
28.670
29.112
29.419
29.625
29.761
29.849
29.906
29.944
29.969
29.988
30.004
30.021
30.043
30.073
30.120
30.192
30.304
30.479
30.749
31.161
31.777
32.681
33.983
35.846
38.567
42.781
50.000

simulated or

calculated pH

measured pH

[H]
mol/L

dpH/dV

from regression

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
12.1346
12.3300

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
12.1324
12.3347

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
7.34E-13
4.68E-13

2.12E-01
2.05E-01
1.89E-01
1.85E-01
1.60E-01
1.40E-01
1.39E-01
1.32E-01
1.34E-01
1.20E-01
1.22E-01
1.32E-01
1.32E-01
1.46E-01
1.62E-01
1.84E-01
1.97E-01
1.97E-01
2.08E-01
2.11E-01
1.93E-01
2.00E-01
2.34E-01
2.79E-01
3.91E-01
5.76E-01
7.81E-01
1.14E+00
1.84E+00
2.36E+00
4.84E+00
6.74E+00
8.55E+00
1.47E+01
7.63E+00
9.60E+00
1.03E+01
4.75E+00
3.19E+00
2.27E+00
1.42E+00
8.46E-01
5.80E-01
3.96E-01
2.72E-01
1.78E-01
1.29E-01
8.80E-02
5.66E-02
3.59E-02
2.71E-02

<--- read important remarks and instructions

tiple Regression

d equilibrium conc. of titrant at initial pH

Phosphoric acid

Carbonic acid

HCl

Acid / Base

0
0
0
0
0
0
0

0
0
0
0
0
0
0

0
0
0
0
0
0
0

SS
7.033E-02

Charge of B
pKa1
pKa2
pKa3
pKa4
pKa5
pKa6
SS[bases]

0
0

0
0

0
0

1.750E-01
5.442E-03

SS[H] bound
SS[H] max.free H+ (negative results are possible)

5.027E-05

if >0, [ H+] non-fitted (strong acid); if <0, -[anions] to b

Vol. Titrand (mL)

Water

Total

20.00

SS[HiB]
SS [H]

pH

12.775

-p[H]

5.238E-03

2.281

[OH]=Kw/[H]

1.922E-12

11.716

Initial CHcalc

1.803E-01

Initial CHReg

1.805E-01

<---Fit with Solver: CHReg and concentrations (line

1.293E-06

<--- Minimize with Solver

[H]=10

S|CHR-CHcalc| W

exponent a

2.000

exponent b

Residues (C

CHReg-CHcalc

6.0E-04
4.0E-04
2.0E-04

0.0E+00
-2.0E-04
-4.0E-04
-6.0E-04
0.0

10.0

Residues (pH - pH

1.0E-01

pHReg-pH

5.0E-02
0.0E+00

-5.0E-02
-1.0E-01
-1.5E-01

40.0

50.0

60.0

0.0

10.0

Ready for 100 real or simulated data points; to expand range to 160, copy all columns, from lin
weighted

CHReg-CHcalc

CHReg

residue

mol/L

mol/L

CHcalc
mol/L

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
5.640E-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
6.367E-09
6.234E-08

2.538E-04
-2.981E-06
-2.567E-04
-3.677E-04
4.972E-04
-1.196E-04
1.105E-04
-1.403E-04
-6.273E-05
1.809E-04
-5.291E-04
5.084E-05
3.319E-06
1.207E-04
1.985E-04
1.503E-04
1.889E-04
9.715E-06
-1.191E-04
2.385E-05
1.504E-04
-5.838E-05
8.530E-06
-5.160E-05
-7.722E-05
7.510E-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
7.979E-05
-2.497E-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
5.75E-02
5.16E-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
5.74E-02
5.18E-02

pKas of the acids and bases in the solution

Click on K2 to Q2; select acids/bases; click on J2; other options, r

62

31

Citric acid

Hydroxide ion

Ascorbic acid

EDTA

Phosphoric acid

-3
3.128
4.761
6.396

-1
15.745

-2
4.100
11.790

-4
0.000
1.500
2.000
2.680
6.110
10.170

-3
2.148
7.199
12.350

Correction of the pH sensor calibration

Intersection pH (may be fitted)
Slope (may be fitted, read comment)

SS[H] max.free H+ (negative results are possible)

if >0, [ H+] non-fitted (strong acid); if <0, -[anions] to balance with cations

Davies equation parameters

initial pH

for activity coefficient estimation

initial pOH for a ionic strength, I

0.000000

A
b

<---Fit with Solver: CHReg and concentrations (line 11, in blue)

<--- Minimize with Solver

and (optionally) pKas

b

0.000

W =|dpH/dVol|

Residues (CH,Reg - CH,calc)

20.0

30.0

40.0

50.0

60.0

Titrant volume (mL)

pHRNL) To update click Overlay curve (B20)

20.0

30.0

Titrant volume (mL)

40.0

50.0

60.0

points; to expand range to 160, copy all columns, from line 141 down to 200
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
0.6814
0.7143

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
0.3186
0.2857

den1

den2

den3

Citric acid

Hydroxide ion

Ascorbic acid

3.165E+07
9.072E+06
2.669E+06
7.812E+05
1.947E+05
7.119E+04
2.318E+04
8.784E+03
3.298E+03
1.267E+03
6.045E+02
2.442E+02
1.164E+02
5.742E+01
3.028E+01
1.732E+01
1.028E+01
6.717E+00
4.547E+00
3.101E+00
2.263E+00
1.820E+00
1.504E+00
1.321E+00
1.205E+00
1.124E+00
1.076E+00
1.049E+00
1.031E+00
1.019E+00
1.014E+00
1.007E+00
1.005E+00
1.003E+00
1.002E+00
1.002E+00
1.001E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00

2.912E+13
1.878E+13
1.209E+13
7.663E+12
4.467E+12
2.961E+12
1.828E+12
1.176E+12
7.365E+11
4.541E+11
3.058E+11
1.825E+11
1.155E+11
7.172E+10
4.456E+10
2.816E+10
1.753E+10
1.141E+10
7.360E+09
4.483E+09
2.742E+09
1.798E+09
1.113E+09
7.127E+08
4.554E+08
2.769E+08
1.685E+08
1.099E+08
6.866E+07
4.266E+07
3.122E+07
1.488E+07
1.179E+07
6.248E+06
3.634E+06
3.492E+06
1.550E+06
1.012E+06
6.663E+05
4.236E+05
2.539E+05
1.654E+05
1.067E+05
6.656E+04
4.182E+04
2.570E+04
1.696E+04
1.007E+04
6.698E+03
4.079E+03
2.601E+03

2.162E+11
9.063E+10
3.808E+10
1.560E+10
5.508E+09
2.531E+09
1.042E+09
4.782E+08
2.179E+08
1.022E+08
5.742E+07
2.860E+07
1.616E+07
9.247E+06
5.442E+06
3.323E+06
2.022E+06
1.299E+06
8.299E+05
5.023E+05
3.061E+05
2.003E+05
1.238E+05
7.917E+04
5.057E+04
3.073E+04
1.870E+04
1.220E+04
7.617E+03
4.733E+03
3.464E+03
1.652E+03
1.309E+03
6.941E+02
4.041E+02
3.883E+02
1.730E+02
1.133E+02
7.490E+01
4.798E+01
2.917E+01
1.934E+01
1.284E+01
8.383E+00
5.638E+00
3.850E+00
2.881E+00
2.117E+00
1.743E+00
1.452E+00
1.288E+00

Q2; select acids/bases; click on J2; other options, read M1

Titrant

Carbonic acid

HCl

Strong ACID

Strong BASE

Carbonic ac.

-2
6.352
10.329

-1
-7.000

-1
-7

-1
15.745

-2
6.352
10.329

Titrand ions

Titrant ions

0.000000
0.000000

0.000000
0.000000

pKw
13.9970

e pH sensor calibration
7.0000
100.00%
Davies equation parameters
for activity coefficient estimation

Ionic Strength, I (initial)

Other ions
SCk(z=1)
SCk(z=2)
mol/L
(z = ion charge)

1/2.SCkzk = Ik

0.000000

0.000000

Minimum

SzjCj

0.000204

0.100029

0.000102

0.050014

2
1/2.SCjzj

= Ij

0.509

of counter-ions

0.300

for acids/bases

Counterion charge

Acid/base ions

SziCi

-0.005442

-0.040064

= Ii

0.002737

0.039990

Total I

I = Ii+Ij+Ik+IH

0.005458

0.119986

I applied

I applied

0.000000

0.000000

Activity coeff.

gH

1.000

1.000

[H ]

5.2381E-03

1.6792E-13

1.9223E-12

5.9964E-02

2.281

12.775

at given pH

1/2.SCizi

[OH ]
pH
"p[H]"

Color coding
D o

n o t

c h a n g e

Change criteriously
Fill out, change or leave blank

den4

den5

den6

den7

den1 titrant

EDTA

Phosphoric acid

Carbonic acid

HCl

Strong ACID

2.635E+12
7.001E+11
2.059E+11
6.356E+10
1.744E+10
6.868E+09
2.399E+09
9.448E+08
3.579E+08
1.334E+08
6.002E+07
2.134E+07
8.615E+06
3.382E+06
1.348E+06
5.652E+05
2.365E+05
1.108E+05
5.300E+04
2.433E+04
1.194E+04
6.780E+03
3.727E+03
2.210E+03
1.341E+03
7.850E+02
4.669E+02
3.010E+02
1.866E+02
1.156E+02
8.466E+01
4.074E+01
3.245E+01
1.765E+01
1.068E+01
1.030E+01
5.126E+00
3.694E+00
2.773E+00
2.127E+00
1.676E+00
1.440E+00
1.284E+00
1.177E+00
1.111E+00
1.068E+00
1.045E+00
1.027E+00
1.018E+00
1.011E+00
1.007E+00

1.687E+15
5.956E+14
2.188E+14
8.031E+13
2.544E+13
1.080E+13
4.004E+12
1.633E+12
6.332E+11
2.391E+11
1.081E+11
3.839E+10
1.537E+10
5.932E+09
2.296E+09
9.205E+08
3.593E+08
1.539E+08
6.502E+07
2.483E+07
9.720E+06
4.429E+06
1.867E+06
8.688E+05
4.210E+05
1.993E+05
1.004E+05
5.812E+04
3.305E+04
1.927E+04
1.369E+04
6.249E+03
4.908E+03
2.562E+03
1.480E+03
1.421E+03
6.281E+02
4.098E+02
2.698E+02
1.718E+02
1.033E+02
6.763E+01
4.399E+01
2.781E+01
1.784E+01
1.135E+01
7.829E+00
5.054E+00
3.697E+00
2.642E+00
2.047E+00

1.316E+12
5.473E+11
2.271E+11
9.119E+10
3.099E+10
1.362E+10
5.192E+09
2.153E+09
8.448E+08
3.219E+08
1.464E+08
5.238E+07
2.115E+07
8.260E+06
3.254E+06
1.339E+06
5.445E+05
2.460E+05
1.123E+05
4.841E+04
2.220E+04
1.192E+04
6.195E+03
3.524E+03
2.070E+03
1.182E+03
6.917E+02
4.416E+02
2.718E+02
1.675E+02
1.223E+02
5.845E+01
4.645E+01
2.504E+01
1.497E+01
1.442E+01
6.952E+00
4.886E+00
3.557E+00
2.625E+00
1.974E+00
1.635E+00
1.410E+00
1.255E+00
1.160E+00
1.099E+00
1.065E+00
1.039E+00
1.026E+00
1.016E+00
1.010E+00

1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00

1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00
1.000E+00

Overall protonation constants = bp = PKp (calculated by the program)

Titrand
Acid / Base

Citric acid

Charge of B

-3
2.489E+06
1.435E+11
1.928E+14
1E-10
1E-10
1E-10

bp1
bp2
bp3
bp4
bp5
bp6
bp1
bp2
bp3

Hydroxide ion Ascorbic acid

-1
5.559E+15
10E-10
1E-10
1E-10
1E-10
1E-10

-2
6.166E+11
7.762E+15
1E-10
1E-10
1E-10
1E-10

Szi Ci

Phosphoric
acid

-4
1.479E+10
1.905E+16
9.120E+18
9.120E+20
2.884E+22
2.884E+22

-3
2.239E+12
3.540E+19
4.977E+21
1E-10
1E-10
1E-10

Overall apparent constants recalculated for applied intial I =

2.49E+06
1.44E+11

5.56E+15

6.17E+11
7.76E+15

1.93E+14

bp4
bp5
bp6
SziCi

EDTA

0.000000

1.48E+10
1.91E+16

2.24E+12
3.54E+19

9.12E+18

4.98E+21

9.12E+20
2.88E+22
2.88E+22
-0.004986

0.000000

-0.000456

0.000000

0.000000

0.005018

0.000000

0.000456

0.000000

0.000000

den2 titrant

den3 titrant

h1

Strong BASE

Carbonic ac.

Citric acid

2.912E+13
1.878E+13
1.209E+13
7.663E+12
4.467E+12
2.961E+12
1.828E+12
1.176E+12
7.365E+11
4.541E+11
3.058E+11
1.825E+11
1.155E+11
7.172E+10
4.456E+10
2.816E+10
1.753E+10
1.141E+10
7.360E+09
4.483E+09
2.742E+09
1.798E+09
1.113E+09
7.127E+08
4.554E+08
2.769E+08
1.685E+08
1.099E+08
6.866E+07
4.266E+07
3.122E+07
1.488E+07
1.179E+07
6.248E+06
3.634E+06
3.492E+06
1.550E+06
1.012E+06
6.663E+05
4.236E+05
2.539E+05
1.654E+05
1.067E+05
6.656E+04
4.182E+04
2.570E+04
1.696E+04
1.007E+04
6.698E+03
4.079E+03
2.601E+03

1.316E+12
5.473E+11
2.271E+11
9.119E+10
3.099E+10
1.362E+10
5.192E+09
2.153E+09
8.448E+08
3.219E+08
1.464E+08
5.238E+07
2.115E+07
8.260E+06
3.254E+06
1.339E+06
5.445E+05
2.460E+05
1.123E+05
4.841E+04
2.220E+04
1.192E+04
6.195E+03
3.524E+03
2.070E+03
1.182E+03
6.917E+02
4.416E+02
2.718E+02
1.675E+02
1.223E+02
5.845E+01
4.645E+01
2.504E+01
1.497E+01
1.442E+01
6.952E+00
4.886E+00
3.557E+00
2.625E+00
1.974E+00
1.635E+00
1.410E+00
1.255E+00
1.160E+00
1.099E+00
1.065E+00
1.039E+00
1.026E+00
1.016E+00
1.010E+00

2.875
2.818
2.741
2.642
2.503
2.391
2.260
2.148
2.035
1.921
1.823
1.685
1.553
1.413
1.278
1.158
1.043
0.942
0.836
0.708
0.574
0.459
0.339
0.245
0.171
0.111
0.070
0.047
0.030
0.019
0.014
0.007
0.005
0.003
0.002
0.002
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

h2

h3

Hydroxide ion Ascorbic acid

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
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

1.985
1.977
1.965
1.946
1.910
1.870
1.805
1.727
1.625
1.507
1.409
1.292
1.207
1.140
1.092
1.060
1.038
1.025
1.016
1.010
1.006
1.004
1.003
1.002
1.001
1.001
1.000
1.000
1.000
1.000
1.000
0.999
0.999
0.999
0.998
0.997
0.994
0.991
0.987
0.979
0.966
0.948
0.922
0.881
0.823
0.740
0.653
0.528
0.426
0.311
0.224

h4
EDTA
3.149
2.895
2.675
2.486
2.316
2.221
2.142
2.092
2.055
2.029
2.012
1.992
1.974
1.949
1.916
1.870
1.804
1.727
1.631
1.510
1.389
1.294
1.205
1.141
1.095
1.059
1.035
1.021
1.010
1.001
0.995
0.979
0.972
0.945
0.907
0.904
0.805
0.729
0.639
0.530
0.403
0.306
0.221
0.150
0.100
0.064
0.043
0.026
0.018
0.011
0.007

pKas loaded from the Database

Titrant
Carbonic acid

HCl

Strong ACID

Strong BASE

Carbonic ac.

Acid / Base

-2
2.133E+10
4.797E+16
1E-10
1E-10
1E-10
1E-10

-1
1.000E-07
1E-10
1E-10
1E-10
1E-10
1E-10

-1
1.000E-07
1E-10

-1
5.559E+15
1E-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

and g H =
2.13E+10
4.80E+16

1.000
1.00E-07

1.00E-07

recalc for g H =
5.56E+15

0.000000

0.000000

0.000000

-0.000107

-0.039957

0.000000

0.000000

0.000000

0.000107

0.079872

Kw

Kw

1.007E-14

1.007E-14

Kw
1.007E-14
+

1.000
2.13E+10
4.80E+16

h5
Phosphoric
acid
2.424
2.322
2.234
2.162
2.101
2.070
2.044
2.029
2.018
2.011
2.007
2.003
2.000
1.997
1.993
1.988
1.981
1.970
1.955
1.927
1.886
1.837
1.760
1.670
1.564
1.441
1.324
1.238
1.163
1.108
1.081
1.040
1.032
1.017
1.010
1.009
1.003
1.000
0.998
0.995
0.991
0.986
0.978
0.964
0.944
0.912
0.872
0.802
0.730
0.622
0.512

h6

h7

h1 titrant

h2 titrant

h3 titrant

Carbonic acid

HCl

Strong ACID

Strong BASE

Carbonic ac.

2.000
2.000
2.000
2.000
1.999
1.999
1.999
1.998
1.997
1.995
1.992
1.987
1.979
1.967
1.947
1.919
1.876
1.822
1.749
1.645
1.526
1.421
1.310
1.223
1.155
1.100
1.062
1.040
1.023
1.011
1.004
0.989
0.983
0.962
0.935
0.932
0.857
0.796
0.719
0.619
0.494
0.388
0.291
0.203
0.138
0.090
0.061
0.037
0.025
0.015
0.010

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

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
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

2.000
2.000
2.000
2.000
1.999
1.999
1.999
1.998
1.997
1.995
1.992
1.987
1.979
1.967
1.947
1.919
1.876
1.822
1.749
1.645
1.526
1.421
1.310
1.223
1.155
1.100
1.062
1.040
1.023
1.011
1.004
0.989
0.983
0.962
0.935
0.932
0.857
0.796
0.719
0.619
0.494
0.388
0.291
0.203
0.138
0.090
0.061
0.037
0.025
0.015
0.010

pKas loaded from the Database

Titrand

Click on J2 to use these pKas in the Regression

Citric acid

Hydroxide ion Ascorbic acid

-3
3.128
4.761
6.396

-1
15.745

-2
4.100
11.790

EDTA
-4
0.000
1.500
2.000
2.680
6.110
10.170

Phosphoric
acid
-3
2.148
7.199
12.350

Carbonic acid

HCl

-2
6.352
10.329

-1
-7.000

I1
Citric acid
2.509E-03
3.509E-03
4.781E-03
6.359E-03
8.508E-03
1.008E-02
1.197E-02
1.362E-02
1.550E-02
1.773E-02
1.969E-02
2.300E-02
2.613E-02
2.955E-02
3.289E-02
3.595E-02
3.912E-02
4.205E-02
4.535E-02
4.963E-02
5.412E-02
5.773E-02
6.157E-02
6.442E-02
6.663E-02
6.846E-02
6.966E-02
7.030E-02
7.080E-02
7.112E-02
7.123E-02
7.146E-02
7.148E-02
7.155E-02
7.158E-02
7.156E-02
7.156E-02
7.153E-02
7.146E-02
7.137E-02
7.121E-02
7.097E-02
7.059E-02
7.002E-02
6.919E-02
6.800E-02
6.636E-02
6.415E-02
6.117E-02
5.706E-02
5.118E-02

I2

I3

Hydroxide ion Ascorbic acid

2.280E-04
3.357E-04
4.919E-04
7.244E-04
1.135E-03
1.551E-03
2.203E-03
2.929E-03
3.820E-03
4.774E-03
5.442E-03
6.213E-03
6.656E-03
6.939E-03
7.077E-03
7.112E-03
7.095E-03
7.028E-03
6.935E-03
6.823E-03
6.694E-03
6.560E-03
6.441E-03
6.342E-03
6.266E-03
6.213E-03
6.176E-03
6.152E-03
6.136E-03
6.127E-03
6.122E-03
6.123E-03
6.123E-03
6.133E-03
6.150E-03
6.150E-03
6.206E-03
6.258E-03
6.335E-03
6.463E-03
6.693E-03
6.986E-03
7.421E-03
8.102E-03
9.033E-03
1.031E-02
1.154E-02
1.321E-02
1.418E-02
1.491E-02
1.452E-02

I4
EDTA

I5
Phosphoric
acid

I6

I7

Carbonic acid

HCl

I1 titrant
Strong
ACID

I2 titrant
Strong
BASE
0.000E+00
1.143E-16
3.525E-16
8.413E-16
1.942E-15
3.667E-15
7.071E-15
1.261E-14
2.257E-14
4.026E-14
6.483E-14
1.164E-13
1.948E-13
3.287E-13
5.493E-13
8.954E-13
1.474E-12
2.312E-12
3.656E-12
6.117E-12
1.019E-11
1.581E-11
2.592E-11
4.096E-11
6.467E-11
1.070E-10
1.766E-10
2.715E-10
4.356E-10
7.018E-10
9.599E-10
2.014E-09
2.544E-09
4.800E-09
8.255E-09
8.593E-09
1.936E-08
2.967E-08
4.510E-08
7.101E-08
1.186E-07
1.825E-07
2.838E-07
4.575E-07
7.338E-07
1.207E-06
1.856E-06
3.188E-06
4.916E-06
8.353E-06
1.373E-05

I3 titrant I Ac./Base
Carbonic calculated
ac.
mol/L
5.356E-03
5.533E-03
6.361E-03
7.772E-03
1.004E-02
1.189E-02
1.433E-02
1.665E-02
1.938E-02
2.255E-02
2.516E-02
2.922E-02
3.279E-02
3.650E-02
3.997E-02
4.307E-02
4.622E-02
4.908E-02
5.229E-02
5.645E-02
6.082E-02
6.429E-02
6.801E-02
7.076E-02
7.290E-02
7.467E-02
7.583E-02
7.646E-02
7.693E-02
7.724E-02
7.736E-02
7.759E-02
7.761E-02
7.769E-02
7.774E-02
7.771E-02
7.778E-02
7.781E-02
7.784E-02
7.790E-02
7.801E-02
7.812E-02
7.827E-02
7.854E-02
7.889E-02
7.940E-02
7.956E-02
8.015E-02
7.954E-02
7.884E-02
7.647E-02

IA/B/CI
calculated
mol/L
5.458E-03
7.777E-03
1.072E-02
1.431E-02
1.881E-02
2.283E-02
2.733E-02
3.156E-02
3.608E-02
4.090E-02
4.506E-02
5.053E-02
5.535E-02
6.014E-02
6.451E-02
6.834E-02
7.211E-02
7.552E-02
7.925E-02
8.393E-02
8.881E-02
9.277E-02
9.691E-02
1.000E-01
1.024E-01
1.044E-01
1.056E-01
1.064E-01
1.069E-01
1.072E-01
1.074E-01
1.076E-01
1.076E-01
1.077E-01
1.078E-01
1.078E-01
1.079E-01
1.079E-01
1.079E-01
1.080E-01
1.082E-01
1.084E-01
1.086E-01
1.090E-01
1.096E-01
1.105E-01
1.111E-01
1.123E-01
1.125E-01
1.130E-01
1.122E-01

IA/B/CI
applied
mol/L
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

I total
applied
mol/L
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

g H+
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000

pH - pHRNL
6.13E+01
0.0109
-0.0001
-0.0108
-0.0144
0.0184
-0.0044
0.0041
-0.0054
-0.0024
0.0072
-0.0216
0.0022
0.0001
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

Titration curves and first derivatives overlay

Source of data to plot/overlay
Simulation FALSEdpH/dV
TRUE

Simulation with dispersion

FALSE

dpH/dV
FALSE

Evaluation FALSEdpH/dV
FALSE

Evaluation with
TRUE

dpH/dV
TRUE

Regression FALSEdpH/dV
TRUE

Regression fitted curve

FALSE

dpH/dV
FALSE

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

14

12

pH

10

8
6

4
2
0
0.0

10.0

20.0

30.0

Titrant Volume (mL)

ivatives overlay
Enable macros first; instructions at cell A22 of module calc_pH
Update curve(s) after any change in Simulation, Evaluation or Regression
How to change the axis of a curve

Data ID on curves

How to copy/paste a curve

30.0

Titrant Volume (mL)

40.0

50.0

60.0

Vol
0
2.157092
4.096038
5.753962
7.077085
8.060804
8.749248
9.209543
9.507818
9.697492
9.817289
9.893679
9.944385
9.981525
10.01413
10.05016
10.09834
10.17008
10.28169
10.45703
10.72979
11.14388
11.74754
12.57654
13.62577
14.82449
16.04376
17.14579
18.04054
18.7059
19.16921
19.47751
19.67696
19.80437
19.88633
19.94124
19.98198
20.0184
20.05944
20.11524
20.19954
20.333
20.54802

Simulation
pH
1.805933
2.020435
2.234938
2.449441
2.663943
2.878446
3.092948
3.307451
3.521954
3.736456
3.950959
4.165461
4.379964
4.594467
4.808969
5.023472
5.237975
5.452477
5.66698
5.881482
6.095985
6.310488
6.52499
6.739493
6.953995
7.168498
7.383001
7.597503
7.812006
8.026508
8.241011
8.455514
8.670016
8.884519
9.099022
9.313524
9.528027
9.742529
9.957032
10.17153
10.38604
10.60054
10.81504

Vol

dpH/dVol

Simulation with dispersion (random errors)

Vol
pH
Vol
dpH/dVol

20.89602
21.45862
22.36465
23.81828
26.15467
29.98322
36.64381
50

11.02955
11.24405
11.45855
11.67305
11.88756
12.10206
12.31656
12.53106

Vol

Evaluation
pH

Vol

dpH/dVol

Evaluation with smoothing/interpolation

Vol
pH
Vol
dpH/dVol
0 2.265042
0.166667 2.267962 0.083333 0.017521
0.333333 2.271022
0.25 0.018363
0.5 2.274363 0.416667 0.020047
0.666667 2.278125 0.583333 0.022572
0.833333 2.282449
0.75 0.025939
1 2.287474 0.916667 0.030149
1.166667 2.29334 1.083333
0.0352
1.333333 2.300189
1.25 0.041093
1.5 2.30816 1.416667 0.047828
1.666667 2.317394 1.583333 0.055404
1.833333 2.328031
1.75 0.063823
2 2.340212 1.916667 0.073083
2.166667 2.354076 2.083333 0.083185
2.333333 2.369764
2.25 0.094129
2.5 2.387417 2.416667 0.105915
2.666667 2.407084 2.583333 0.118003
2.833333 2.428464
2.75 0.128279
3 2.451168 2.916667 0.136225
3.166667 2.474808 3.083333 0.14184
3.333333 2.498996
3.25 0.145125
3.5 2.523342 3.416667 0.14608
3.666667 2.54746 3.583333 0.144705
3.833333 2.57096
3.75 0.140999
4 2.593454 3.916667 0.134963
4.166667 2.614553 4.083333 0.126597
4.333333 2.63387
4.25
0.1159
4.5 2.651015 4.416667 0.102873
4.666667 2.665606 4.583333 0.087545
4.833333 2.677656
4.75
0.0723
5 2.687862 4.916667 0.061238
5.166667 2.69699 5.083333 0.054764
5.333333 2.705803
5.25 0.05288
5.5 2.715067 5.416667 0.055583
5.666667 2.725546 5.583333 0.062876
5.833333 2.738006
5.75 0.074757
6 2.75321 5.916667 0.091227
6.166667 2.771925 6.083333 0.112285
6.333333 2.794906
6.25 0.13789
6.5 2.822471 6.416667 0.16539
6.666667 2.854245 6.583333 0.190645
6.833333 2.889794
6.75 0.213293
7 2.928683 6.916667 0.233335

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
30.47903
30.74903

7.166667
7.333333
7.5
7.666667
7.833333
8
8.166667
8.333333
8.5
8.666667
8.833333
9
9.166667
9.333333
9.5
9.666667
9.833333
10
10.16667
10.33333
10.5
10.66667
10.83333
11
11.16667
11.33333
11.5
11.66667
11.83333
12
12.16667
12.33333
12.5
12.66667
12.83333
13
13.16667
13.33333
13.5
13.66667
13.83333
14
14.16667
14.33333
14.5
14.66667
14.83333
15
15.16667
15.33333
15.5
15.66667
15.83333
16
16.16667
16.33333

2.970478
3.014745
3.061049
3.108776
3.156604
3.203037
3.246577
3.285729
3.319613
3.350983
3.383918
3.422646
3.477306
3.565772
3.706113
3.91601
4.220426
4.619836
5.031093
5.345139
5.56327
5.716865
5.833781
5.933998
6.019219
6.087287
6.138817
6.178756
6.212433
6.24515
6.280039
6.316381
6.353059
6.388957
6.422959
6.453974
6.481649
6.506484
6.529022
6.549808
6.569388
6.588307
6.607109
6.626332
6.646214
6.6666
6.687313
6.708173
6.729
6.749614
6.769838
6.78949
6.808392
6.826365
6.843272
6.859175

7.083333
7.25
7.416667
7.583333
7.75
7.916667
8.083333
8.25
8.416667
8.583333
8.75
8.916667
9.083333
9.25
9.416667
9.583333
9.75
9.916667
10.08333
10.25
10.41667
10.58333
10.75
10.91667
11.08333
11.25
11.41667
11.58333
11.75
11.91667
12.08333
12.25
12.41667
12.58333
12.75
12.91667
13.08333
13.25
13.41667
13.58333
13.75
13.91667
14.08333
14.25
14.41667
14.58333
14.75
14.91667
15.08333
15.25
15.41667
15.58333
15.75
15.91667
16.08333
16.25

0.250771
0.2656
0.277823
0.286363
0.286969
0.278596
0.261243
0.234909
0.203303
0.188222
0.197608
0.23237
0.327958
0.530796
0.842048
1.259383
1.826496
2.396462
2.467542
1.884272
1.308786
0.921573
0.701497
0.601301
0.511326
0.408411
0.309176
0.239637
0.20206
0.1963
0.209336
0.218051
0.220069
0.215389
0.204013
0.186087
0.166052
0.149005
0.135228
0.12472
0.117482
0.113513
0.112813
0.115337
0.119288
0.122321
0.124277
0.125157
0.124961
0.123688
0.121339
0.117914
0.113413
0.107835
0.101443
0.095417

31.16063
31.77711
32.68142
33.98339
35.84641
38.56744
42.78071
50

16.5
16.66667
16.83333
17
17.16667
17.33333
17.5
17.66667
17.83333
18
18.16667
18.33333
18.5
18.66667
18.83333
19
19.16667
19.33333
19.5
19.66667
19.83333
20
20.16667
20.33333
20.5
20.66667
20.83333
21
21.16667
21.33333
21.5
21.66667
21.83333
22
22.16667
22.33333
22.5
22.66667
22.83333
23
23.16667
23.33333
23.5
23.66667
23.83333
24
24.16667
24.33333
24.5
24.66667
24.83333
25
25.16667
25.33333
25.5
25.66667

6.874189
6.888432
6.902019
6.915066
6.92769
6.940006
6.952132
6.964182
6.976274
6.988523
7.001046
7.013933
7.027253
7.041072
7.055454
7.070466
7.086173
7.10264
7.119935
7.138122
7.157267
7.177435
7.198693
7.221107
7.244708
7.269311
7.294638
7.320411
7.346354
7.372188
7.397637
7.422422
7.446266
7.468892
7.490021
7.509377
7.526682
7.541667
7.554327
7.564988
7.573994
7.581687
7.588413
7.594515
7.600337
7.606224
7.612519
7.619565
7.627708
7.637282
7.648392
7.660917
7.674725
7.689684
7.70566
7.722523

16.41667
16.58333
16.75
16.91667
17.08333
17.25
17.41667
17.58333
17.75
17.91667
18.08333
18.25
18.41667
18.58333
18.75
18.91667
19.08333
19.25
19.41667
19.58333
19.75
19.91667
20.08333
20.25
20.41667
20.58333
20.75
20.91667
21.08333
21.25
21.41667
21.58333
21.75
21.91667
22.08333
22.25
22.41667
22.58333
22.75
22.91667
23.08333
23.25
23.41667
23.58333
23.75
23.91667
24.08333
24.25
24.41667
24.58333
24.75
24.91667
25.08333
25.25
25.41667
25.58333

0.090088
0.085456
0.081521
0.078283
0.075742
0.073899
0.072753
0.072303
0.072551
0.073496
0.075134
0.077326
0.079921
0.08291
0.086293
0.09007
0.094242
0.098807
0.103767
0.109121
0.114869
0.121012
0.127548
0.134479
0.141608
0.147617
0.151962
0.154642
0.155656
0.155006
0.152691
0.14871
0.143064
0.135754
0.126778
0.116137
0.103831
0.089906
0.075964
0.063966
0.054032
0.046162
0.040355
0.036613
0.034934
0.035319
0.037768
0.042281
0.048858
0.05744
0.066662
0.075152
0.082848
0.089751
0.09586
0.101176

25.83333
26
26.16667
26.33333
26.5
26.66667
26.83333
27
27.16667
27.33333
27.5
27.66667
27.83333
28
28.16667
28.33333
28.5
28.66667
28.83333
29
29.16667
29.33333
29.5
29.66667
29.83333
30
30.16667
30.33333
30.5
30.66667
30.83333
31
31.16667
31.33333
31.5
31.66667
31.83333
32
32.16667
32.33333
32.5
32.66667
32.83333
33
33.16667
33.33333
33.5
33.66667
33.83333
34
34.16667
34.33333
34.5
34.66667
34.83333
35

7.740139
7.758377
7.777105
7.796285
7.816578
7.838949
7.864365
7.893794
7.928202
7.968556
8.015741
8.068651
8.124144
8.178984
8.229936
8.273798
8.310661
8.346689
8.3887
8.44356
8.518654
8.621767
8.767218
8.979965
9.280774
9.679624
10.09585
10.41627
10.63304
10.78242
10.89093
10.97056
11.02985
11.0748
11.11126
11.14288
11.17067
11.19547
11.21816
11.23958
11.26028
11.28058
11.30081
11.32127
11.34227
11.36413
11.38717
11.41157
11.43711
11.46347
11.49032
11.51735
11.54423
11.57064
11.59625
11.62075

25.75
25.91667
26.08333
26.25
26.41667
26.58333
26.75
26.91667
27.08333
27.25
27.41667
27.58333
27.75
27.91667
28.08333
28.25
28.41667
28.58333
28.75
28.91667
29.08333
29.25
29.41667
29.58333
29.75
29.91667
30.08333
30.25
30.41667
30.58333
30.75
30.91667
31.08333
31.25
31.41667
31.58333
31.75
31.91667
32.08333
32.25
32.41667
32.58333
32.75
32.91667
33.08333
33.25
33.41667
33.58333
33.75
33.91667
34.08333
34.25
34.41667
34.58333
34.75
34.91667

0.105698
0.109428
0.112363
0.115082
0.121757
0.134227
0.152498
0.176572
0.206448
0.242126
0.283109
0.317462
0.332958
0.329041
0.305712
0.263168
0.221178
0.21617
0.252067
0.329159
0.450567
0.618678
0.872704
1.276483
1.804852
2.393102
2.497336
1.922549
1.300609
0.896254
0.651075
0.477802
0.355719
0.269684
0.218813
0.189725
0.166698
0.148832
0.136128
0.128487
0.124203
0.121841
0.121357
0.12275
0.126021
0.13117
0.138196
0.146401
0.153247
0.158157
0.161132
0.162171
0.161276
0.158444
0.153678
0.146976

35.16667
35.33333
35.5
35.66667
35.83333
36
36.16667
36.33333
36.5
36.66667
36.83333
37
37.16667
37.33333
37.5
37.66667
37.83333
38
38.16667
38.33333
38.5
38.66667
38.83333
39
39.16667
39.33333
39.5
39.66667
39.83333
40
40.16667
40.33333
40.5
40.66667
40.83333
41
41.16667
41.33333
41.5
41.66667
41.83333
42
42.16667
42.33333
42.5
42.66667
42.83333
43
43.16667
43.33333
43.5
43.66667
43.83333
44
44.16667
44.33333

11.6438
11.6651
11.68431
11.70136
11.71638
11.72953
11.74096
11.75084
11.75932
11.76656
11.77271
11.77793
11.78238
11.78621
11.78958
11.79265
11.79557
11.79851
11.80161
11.80504
11.80893
11.81331
11.81816
11.82344
11.82914
11.83522
11.84166
11.84843
11.85551
11.86286
11.87047
11.87831
11.88635
11.89456
11.90292
11.9114
11.91997
11.92862
11.9373
11.94601
11.9547
11.96336
11.97195
11.98045
11.98884
11.99709
12.00517
12.01305
12.02074
12.02823
12.03554
12.04266
12.0496
12.05637
12.06297
12.0694

35.08333
35.25
35.41667
35.58333
35.75
35.91667
36.08333
36.25
36.41667
36.58333
36.75
36.91667
37.08333
37.25
37.41667
37.58333
37.75
37.91667
38.08333
38.25
38.41667
38.58333
38.75
38.91667
39.08333
39.25
39.41667
39.58333
39.75
39.91667
40.08333
40.25
40.41667
40.58333
40.75
40.91667
41.08333
41.25
41.41667
41.58333
41.75
41.91667
42.08333
42.25
42.41667
42.58333
42.75
42.91667
43.08333
43.25
43.41667
43.58333
43.75
43.91667
44.08333
44.25

0.138338
0.127765
0.115306
0.102276
0.090115
0.078894
0.068614
0.059274
0.050875
0.043417
0.036899
0.031321
0.026685
0.022989
0.020233
0.018418
0.017544
0.01761
0.018617
0.020565
0.023356
0.026296
0.02908
0.031705
0.034173
0.036482
0.038633
0.040626
0.042462
0.044139
0.045658
0.047019
0.048222
0.049267
0.050154
0.050883
0.051453
0.051866
0.052121
0.052217
0.052156
0.051937
0.051559
0.051024
0.05033
0.049478
0.048469
0.047313
0.046125
0.044964
0.043832
0.042728
0.041653
0.040605
0.039586
0.038596

44.5
44.66667
44.83333
45
45.16667
45.33333
45.5
45.66667
45.83333
46
46.16667
46.33333
46.5
46.66667
46.83333
47
47.16667
47.33333
47.5
47.66667
47.83333
48
48.16667
48.33333
48.5
48.66667
48.83333
49
49.16667
49.33333
49.5
49.66667
49.83333
50

12.07567
12.08179
12.08775
12.09357
12.09925
12.10479
12.1102
12.11548
12.12064
12.12568
12.13061
12.13543
12.14014
12.14476
12.14928
12.15372
12.15806
12.16233
12.16652
12.17064
12.1747
12.17869
12.18263
12.18651
12.19035
12.19415
12.19791
12.20163
12.20533
12.209
12.21265
12.21629
12.21992
12.22355

44.41667
44.58333
44.75
44.91667
45.08333
45.25
45.41667
45.58333
45.75
45.91667
46.08333
46.25
46.41667
46.58333
46.75
46.91667
47.08333
47.25
47.41667
47.58333
47.75
47.91667
48.08333
48.25
48.41667
48.58333
48.75
48.91667
49.08333
49.25
49.41667
49.58333
49.75
49.91667

0.037633
0.036699
0.035794
0.034916
0.034067
0.033246
0.032454
0.031689
0.030953
0.030246
0.029566
0.028915
0.028293
0.027698
0.027132
0.026594
0.026085
0.025604
0.025151
0.024726
0.02433
0.023962
0.023622
0.023311
0.023028
0.022773
0.022547
0.022349
0.022179
0.022037
0.021924
0.021839
0.021783
0.021754

Regression raw data

pH
Vol
2.280828
2.471417
2.662466
2.860585
3.094988
3.273531
3.483126
3.674416
3.877845
4.087832
4.259504
4.483821
4.682408
4.889359
5.096008
5.295325
5.501158
5.687589
5.878136
6.093406
6.306868
6.490153
6.698479
6.892122
7.086581
7.302716
7.518335
7.703872
7.908323
8.114991
8.250636
8.572292
8.673532
8.949234
9.184585
9.201919
9.554594
9.739715
9.921328
10.11809
10.34027
10.52651
10.71671

dpH/dVol

Vol

Regression fitted curve

pH
Vol
dpH/dVol

10.92177
11.12364
11.33513
11.51566
11.74212
11.91913
12.13458
12.32998

Database of dissociation constants of acids / protonation constants o

Most constants given in this compilation of ~250 systems but not all were obtained at 25 C and are th
No guarantee is given that the compiled pKas or the calculations made with CurTiPot are correct or accurate. CurTiPot takes

More systems, e.g., from the sources given next, can be added: a) at the end of the list; b) in alphabetic order by inserting line
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; Supplement, 1972.
Serjeant, E. P., and Dempsey, B., Ionization Constants of Organic Acids in Aqueous Solution, Pergamon, Oxford, 1979.

Albert, A., "Ionization Constants of Heterocyclic Substances", in Physical Methods in Heterocyclic Chemistry, Katritzky, A. R., E
Perrin, D. D., Dempsey, B., and Serjeant, E. P., pKa Prediction for Organic Acids and Bases, Chapman & Hall, London, 1981.

Dawson, R. M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Publications, O
Dissociation constants of inorganic and organic compounds (compliation with 33 pages)
Dissociation constants of organic compounds (~600 compounds)
Visual Indicators for acid-base titrations

Activity coefficient estimation:an appreciation of 20 equations: Ionic St_effects.pdf in the package: http://www.iupac.org/projec
The modules pH_calc and Regression estimate gi by the Davies equation:

cid or Base

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28

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

Charge, fully
deprotonated

pKa1

pKa2

pKa3

USED

-1
0
-2
-3
-4
-1
-1
-3
0
0
ALPHABETIC ORDER
Acetamide
0
Acetic acid
-1
Acetoacetic acid
-1
Acrylic acid
-1
Adipic acid
-2
Alanine
-1
Aminobenzene = aniline
0
2-Aminobenzoic acid
-1
4-Animobenzoic acid
-1
2-Aminobutanoic acid
-1
6-Aminohexanoic acid
-1
5-Aminopentanoic acid
-1
2-Aminophenol
-1
b-Alanine
-1
Ammonia
0
Aniline
0
Arginine
-1

4.757
9.244
6.352
10.329
3.128
4.761
6.396
0
1.5
2
-7
15.745
2.148
7.199
12.35
0
0
Insert new lines anywere to add more systems; renumber column B
0.63
4.757
3.58
4.25
4.43
5.41
2.348
9.867
4.6
2.108
4.946
2.501
4.874
2.29
9.83
4.373
10.804
4.27
10.766
4.78
9.97
3.55
10.24
9.244
4.63
1.823
8.991
12.48

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
82
83
84

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
2,6-Dimethylpyridine
3,4-Dimethylpyridine
3.5-Dimethylpyridine

-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
0
0
0

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
6.65
6.46
6.15

6.96

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

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

Dinicotinic acid
-1
Diphenylamine
0
Dipicolinic acid
-2
Dopamine
-1
d-Ephedrine
0
Ethanolamine
0
Ethylamine
0
Ethylenediamine
0
Ethylenediaminetetraacetic acid -4
(EDTA)
Ethyleneimine
0
2-Ethylpyridine
0
Formic acid
-1
Fumaric acid
-2
L-Glutamic acid
-1
L-Glutamine
-1
L-Glutathione
-2
Glyceric acid
-1
Glycerol
-1
Glycine
-2
Glycolic acid
-1
Glyoxylic acid
-1
Heptanedioic acid
-1
Heptanoic acid
-1
Heptylamine
0
Hexamethylenediamine
0
Hexanoic acid
-1
Hexylamine
0
Histamine
0
Histidine
-1
Hydrazine
0
Hydroazoic
-1
Hydrogen bromide
-1
Hydrogen chloride
-1

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
10.762
4.85
10.56
6.04
1.7
8.07
4.72
-9
-7

118
119
120
121

Hydrogen chromate ion

Hydrogen cyanide
Hydrogen fluoride
Hydrogen peroxide

-1
-1
-1
-1

6.52
9.21
3.17
11.65

122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140

Hydrogen selenate ion

Hydrogen sulfide
Hydrogen thiocyanate
Hydroquinone
Hydroxylamine
m-Hydroxybenzoic acid
p-Hydroxybenzoic acid
3-Hydroxypropanoic acid
8-Hydroxyquinoline
Hypobromous
Hypochlorous
Hypoiodous
Imidazole
Iodic acid
Isocitric acid
Isoleucine
Lactic acid
l-Ephedrine
l-Leucine

-1
-2
-1
0
0
-2
-2
-1
-1
-1
-1
-1
0
-1
-3
-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
3.29
2.319
3.86
9.958
2.328

4.76
10.6

9.928
1.5

4.494
4.42
9.13
3.59

9.95
8.75

9.778

11.857

9.75
6.02

9.08

13.9

9.92
9.32
9.81

4.71
9.754

9.744

6.4

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
190
191
192
193
194
195
196

Lysine
-1
2.04
Maleic acid
-2
1.91
Malic acid
-2
3.459
Malonic acid
-2
2.847
Melamine = 1,3,5-triazine-2,4,6-triamine
0
5
Methionine = (S)-2-amino-4-(methylsulfanyl)-butanoic
-1
2.13 acid
Methylamine
0
10.63
2-Methylaniline = o-touidine = 2-amino-1-methylbenzene
0
4.447
4-Methylaniline = p-toluidine = 4-amino-1-methylbenzene
0
5.084
2-Methylbenzimidazole
0
6.19
2-Methylbutanoic acid
-1
4.8
3-Methylbutanoic acid
-1
4.77
Methylmalonic acid
-2
3.07
Methyl-1-naphthylamine
0
3.67
4-Methylpentanoic acid
-1
4.84
1-Methylpiperidine
0
10.08
2-Methylphenol = o-cresol
-1
10.28
4-Methylphenol = p-cresol
-1
10.26
2-Methylpyridine
0
5.97
3-Methylpyridine
0
5.68
4-Methylpyridine
0
6.02
Morphine
0
8.21
Morpholine
0
8.33
1-Naphthol
-1
9.34
2-Naphthol
-1
9.51
Nicotine
0
3.12
Nitrilotriacetic acid
-3
1.1
2-Nitroaniline
0
-0.26
3-Nitroaniline
0
2.466
4-Nitroaniline
0
1
2-Nitrobenzoic acid
-1
2.179
2-Nitrophenol
-1
7.21
3-Nitrophenol
-1
8.39
4-Nitrophenol
-1
7.15
3-Nitrobenzoic acid
-1
3.449
4-Nitrobenzoic acid
-1
3.442
Nitrous acid
-1
3.15
Noradrenaline
-1
8.64
Octadecylamine
0
10.6
Octanedioic acid
-1
4.52
Octanoic acid
-1
4.89
Oxalic acid
-2
1.252
Oxaloacetic acid
-2
2.22
Papaverine
0
6.4
Pentanoic acid
-1
4.84
Perchloric acid
-1
-10
p-Periodic acid
-2
1.55
1,10-Phenanthroline
0
4.84
m-Phenetidine
0
4.18
o-Phenetidine
0
4.43
Phenol
-1
9.98
Phenylacetic acid
-1
4.28
Phenylalanine
-1
2.2
Phenylethylamine
0
9.84
Phenylglycine
-1
1.83
Phosphoric acid
-3
2.148

9.08
6.332
5.097
5.696

10.69

9.27

5.76

8.02
1.65

2.94

9.7

4.266
3.89

13.03

8.28

9.31
4.39
7.199

12.35

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
245
246
247
248
249
250
251
252

m-Phthalic acid
-2
o-Phthalic acid
-2
p-Phthalic acid
-2
Picolinic acid
-2
Picric acid
-1
Pilocarpine
0
Piperazine
0
Piperidine
0
p-Phenetidine
0
Proline
-1
Propanoic acid
-1
Propylamine
0
Purine
0
Pyridine
0
3-Pyridinecarboxylic acid
-1
4-Pyridinecarboxylic acid
-1
Pyrimidine
0
Pyrocatechol
-2
Pyrophosphoric
-4
Pyrrolidine
0
Pyruvic acid
-1
Quinine
0
Quinoline
0
Resorcinol
-2
Saccharin
-1
Salicylic acid
-2
Selenic acid
-1
Selenous acid
-2
Serine
-1
o-Silicic acid
-2
m-Silicic acid
-2
Strychnine
0
Succinic acid
-2
Sulfuric acid
-2
Sulfurous acid
-2
d-Tartaric acid
-2
meso-Tartaric acid
-2
Terephthalic acid
-1
Thiazole
0
Thioacetic acid
-1
Thiosulfuric acid
-2
Threonine
-1
m-Toluic acid
-1
o-Toluic acid
-1
p-Toluic acid
-1
Trichloroacetic acid
-1
Triethanolamine
0
Triethylamine
0
Trimethylacetic acid
-1
Trimethylamine
0
Tris(hydroxymethyl)- aminomethane
0 (tris)
Tryptophan
-1
Tyramine
0
Tyrosine
-1
Urea
0
Uric acid
-1

3.54
2.95
3.51
1.07
0.38
6.87
5.56
7.53
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
4.13
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
5.03
9.8
8.075
2.35
9.74
2.17
0.1
3.89

4.6
5.408
4.82
5.25

9.83
11.123
10.64

8.96

12.8
2.36

6.6

8.52
11.06
13.74
8.28
9.05
11.7
12
5.636
1.99
7.18
4.366
4.82

1.63
9.1

9.33
10.52
9.19

10.47

253 Valine
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280

-1

2.286

9.718

of acids / protonation constants of bases

t not all were obtained at 25 C and are thermodynamic ones (I=0), as required by the pH_calc and Regression modules.

h CurTiPot are correct or accurate. CurTiPot takes in account only protonation equilibria and other chemical reactions can occur for many combinations o

end of the list; b) in alphabetic order by inserting line(s) and redoing the sequential numbering (column B).
literature on acid-base equilibrium

ress: New York, 1976.

Tutorial on acids and bases

n, Butterworths, London, 1965; Supplement, 1972.

Properties of acids and bases

Aqueous Solution, Pergamon, Oxford, 1979.

Measurement of pH. Definitions, Standards and Pro

Methods in Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, New York, 1963.

Temperature dependence of potassium hydrogen p

Acids and Bases, Chapman & Hall, London, 1981.

Primiary standard buffer solutions pH at various tem

ochemical Research, Oxford Science Publications, Oxford, 1986.

http://research.chem.psu.edu/brpgroup/pKa_compilation.pdf
http://www.zirchrom.com/organic.htm

Conversion of dissociation constants of acids in pro

pKa1 = logKpn

http://www.beloit.edu/~chem/Chem220/indicator/

pKa2 = logKpn-1
pKa3 = logKpn-2

ects.pdf in the package: http://www.iupac.org/projects/2000/Aq_Solutions.zip

where I, the ionic stregth is:

pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5

pKa4

2.68

pKa5

6.11

e to add more systems; renumber column B

pKa6

10.17

Temperat.
C

Ionic
strength

25
25
25
25
25
25
25
25

0
0
0
0
0.1
0
0
0

Formula
CH3COOH
NH3
H2CO3
H3C6H5O7
C10H16N2O8
HCl
NaOH
H3PO4

Find more values in the references and links

25
0
C2H5NO
25
0
CH3COOH
18
0
C4H6O3
25
0
C3H4O2
25
0
C6H10O4
25
0
C3H7NO2
25
0
C6H7N
25
0
C7H7NO2
25
0
C7H7NO2
25
0
C4H9NO2
25
0
C6H13NO2
25
0
C5H11NO2
20
0
C6H7NO
25
0
C3H7NO2
25
0
NH3
25
0
C6H7N
25
0
C6H14N4O2

25
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
0.1
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
25
25
25

0
0
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
C7H9N
C7H9N

2.68

9.65

6.11

10.17

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

25
25

0
0

25
25
25

0
0
0

25
25
20
25
19
19
25
25
25
25
25
25
25
25
25

0
0

10
25

0
0

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

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
HCrO4HCN
HF
H2O2
HSeO4H2S
HSCN
C6H6O2
NH2OH
C7H6O3
C7H6O3
C3H6O3
HOBr
HOCl
HOI
C3H4N2
HIO3
C6H8O7
C6H13NO2
HC3H5O3
C10H15NO
C6H13NO2

10.334

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
25

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
0

25
25
28
25
18
25
25
25
25

0
0
0
0
0
0
0
0
0

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
HC6H5O
C8H8O2
C9H11NO2
C8H11N
C8H9NO2
H3PO4

25
25
25
25

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
25
25
25
25
25
25
21
12

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

9.25

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
H2SO3
C4H6O6
C4H6O6
C8H6O4
C3H3NS
C2H4OS
H2S2O3
C4H9NO3
C8H8O2
C8H8O2
C8H8O2
Cl3CCOOH
(HOCH2CH2)3NH
(CH3CH2)3NH
C5H10O2
(CH3)3NH
(HOCH2)3CNH3
C11H12N2O2
C8H11NO
C9H11NO3
CH4N2O
C5H4N4O3

25

C5H11NO2

y the pH_calc and Regression modules.

chemical reactions can occur for many combinations of two or more of the listed systems.

Tutorial on acids and bases

http://achpc50.chemie.uni-karlsruhe.de/Cours%20de%20Chris%20Anso

Properties of acids and bases

http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html

Measurement of pH. Definitions, Standards and Procedures (IUPAC - 2002)

http://www.iupac.org/publications/pac/2002/pdf/7411x2169.pdf

Temperature dependence of potassium hydrogen phtalate 0.05 mol/kg buffer http://nvl.nist.gov/pub/nistpubs/jres/081/1/V81.N01.A03.pdf

Primiary standard buffer solutions pH at various temperatures

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

Conversion of dissociation constants of acids in protonation constants of their conjugated bases

Overall protonation constants = bp = SKp

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

uni-karlsruhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc

k/MSDS/msds-searcher.html

blications/pac/2002/pdf/7411x2169.pdf

istpubs/jres/081/1/V81.N01.A03.pdf

istpubs/jres/066/2/V66.N02.A06.pdf