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Copyright 1992 - 2008

Prof. Ivano G.R. Gutz


gutz@iq.usp.br

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

This freeware is a courtesy of


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

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


Honored with the National Order of Scientific Merit, Brazil, 2007
Fellow of International Union of Pure and Applied Chemistry
Research interests:
CV, Publications, see: www2.iq.usp.br/docente/gutz

pH and Acid-Base
Titration Curves:
Analysis and Simulation

Some features and

pH calculation of aqueo

Simulation of simple an
generation of curves

simulation of experim

overlay of multiple sim

Applications

Data analysis of real an

Evaluation of curves

determination of conc
Distribution of species

Installation

Read the License first (place

Configure Microsoft Excel to

The Regression module bec


Regularly check for updated

Remarks

Ionic strength and activity co


Experimental pH values are

Version 3.3.2 (2008)

The author reserves the righ

for MS-Excel 1997 - 2007

Please report errors and inco

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

Click on the pH_calc tab, at

Click on Calculate pH; clear

Read local instructions in com

Switch to the preloaded Sim

Find endpoints of your real o

Play and learn with the Distr

Save your data, settings and

courtesy of

History

ssor (since 1992)

The software CurTiPot, versi

Paulo, So Paulo, SP, Brazil

Version 2 appeared in 1992.

SP (2004-2006; 2006-2008)

Version 3.0 for Excel is an ev

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

Version 3.1 was the first tran

c Merit, Brazil, 2007

Version 3.2, released in Dec

pplied Chemistry

Version 3.3, from January 20

Some 30 thousand copies of

CurTiPot was written alm

Some features and uses of CurTiPot (hover on red mark at Q2 to read about the na
pH calculation of aqueous solutions (>30 species in equilibrium)
Simulation of simple and complex acid-base titration curves - Virtual Titrator
generation of curves with equally spaced data in pH or volume
simulation of experimental random errors in pH and volume
overlay of multiple simulated curves for comparison
Data analysis of real and simulated curves
Evaluation of curves by interpolation, smoothing and automatic endpoint detection
determination of concentrations and refinement pKas by non-linear regression
Distribution of species and protonation of bases vs. pH and vs. volume

Read the License first (place mouse on red dot at left); if you agree with all terms, you can use CurTiPot in educa

Configure Microsoft Excel to medium security (Tools/Macro/Security/Security level/Medium), open the curtipot_.x
The Regression module becomes operational after activation of the Solver supplement; you can do this later
Regularly check for updated releases at the authors site www2.iq.usp.br/docente/gutz (University of So Paulo,

Ionic strength and activity coefficient corrections available only in the pH calc module

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

The author reserves the right not to be responsible for the correctness, completeness, accuracy and bug-free op
Please report errors and incompatibilities of Curtipot (developed for Excel 9 and 10) to the author;

Click on the pH_calc tab, at the botton of the page; If you are a high shool student and can't grasp all the stuff at

Click on Calculate pH; clear all concentrations and check the pH of water; test various solutions with one ore mo

Read local instructions in comment boxes by placing the mouse on cells with red marks (like in Q2, Q13, Q15 an

Switch to the preloaded Simulation of the titration of phosphoric acid; start clicking on the buttons at the left of th

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

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

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

The software CurTiPot, version 1.0 for DOS (Disk Operating System, Microsoft), was created in 1991 in Turbo Ba

Version 2 appeared in 1992. Besides volumetry, it accepts data from titrations with coulometric generation of reac

Version 3.0 for Excel is an evolution of the DOS version. A new Regression module is the most significant impro

Version 3.1 was the first translated to English. It was launched at May 1st, 2006, at the site www2.iq.usp.br/doce

Version 3.2, released in December 2006, includes a separate pH_calc module with activity coefficient estimation

Version 3.3, from January 2008, has a frindlier interface with the Database; logarithmic distribution diagram gene

Some 30 thousand copies of CurTiPot 3.1 and 3.2. were downloaded to over 100 countries from the author's si

CurTiPot was written almost during weekends and holidays, in So Paulo and, sometimes, at the

Q2 to read about the name and origins of the program)

can use CurTiPot in educational and non-commercial applications

dium), open the curtipot_.xls file and activate the macros

nt; you can do this later

z (University of So Paulo, Brasil)

e errors of the sensor (to be corrected previously for most accurate results)

, accuracy and bug-free operation of the freeware CurTiPot

o the author;

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

d can't grasp all the stuff at once, look for the pH at the dark blue cell H21;

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

ks (like in Q2, Q13, Q15 and Q21 in this page);

n the buttons at the left of the figure; change some concentrations afterwards;
load the last titration curve from Simulation;

o the less simple but more powerful Regression to fit concentrations and pKas;

inal software (optionally deleting unused spreadsheets, but not the this first one);

created in 1991 in Turbo Basic and launched in 1992.

ulometric generation of reactants.

s the most significant improvement. It was released in 2006 (in Portuguese).

e site www2.iq.usp.br/docente/gutz/Curtipot_.html.

ctivity coefficient estimation.

c distribution diagram generation overlayed on the titration curve was added.

untries from the author's site during the first 20 months; 200 other software sites distribute the program.

and, sometimes, at the beach: http://maps.google.com/maps?hl=en&ie=UTF8&om=1&z=15&ll=-23.822097,-45.464902&spn=0.020101,0.0

bute the program.

822097,-45.464902&spn=0.020101,0.028753&t=h

pH Calculator

Solution composition - reagents added, in mol/L Fill out concentrations; Enter; Click button B1
Acid / Base
Protonation

Acetic acid

Ammonia

Phosphoric
acid

Citric acid

EDTA

Alanine

[B]

0.061
0.039

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

0.1

[H]
ziCi

0.139

-0.161

Electrolyte
Ci (mol/L)

Na+

K+

Ca++

Cl-

NO3-

ClO4-

0.161

ziCi

0.161

Charge Balance

OK

aH+

9.865E-08

pH

Citric acid

EDTA

Alanine

0.000E+00

0.000E+00

0.000E+00

Results at chemical equilibrium


Ionic strength

0.2220

Correction of ionic strength effects


+

0.743

Equilibrium concentration of species, in mol/L


Acid / Base
protonation
[B]

Acetic acid

Ammonia

Phosphoric
acid
1.221E-06

[HB]
[H2B]

6.100E-02

[H3B]

4.018E-07

3.900E-02

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

0.000E+00

0.000E+00

1.000E-01

Species distribution (fractional composition, in %)


Acid / Base
protonation
%B

Acetic acid

Ammonia

99.58

% HB
% H2 B

0.42

% H3 B

at pH = 7.006

and p[H] =

Citric acid

EDTA

Alanine

0.43

Phosphoric
acid
0.00

94.73

0.53

0.19

99.57

61.00

5.26

96.69

99.81

39.00

0.01

2.78

0.00

0.00

0.00

0.00

% H4 B

0.00

% H5 B

0.00

% H6 B

0.00

[HiB]

100.00

100.00

100.00

Activity coefficient () of species


Acid / Base
protonation

100.00

100.00

100.00

at pH = 7.006

and I =

Acetic acid

Ammonia

Citric acid

EDTA

Alanine

1.000

Phosphoric
acid
0.069

B
HB
H2B
H3B
H4B
H5B
H6B

0.743

0.069

0.009

0.743

1.000

0.743

0.304

0.304

0.069

1.000

0.743

0.743

0.304

0.743

1.000

1.000

0.743

Eletrolyte

Na+

K+

Ca++

Cl-

NO3-

ClO4-

0.743

0.743

0.304

0.743

0.743

0.743

1.000
0.743
0.304

Average protonation (h) of (conjugated) bases


Acid / Base

Acetic acid

Ammonia

0.004

0.996

Phosphoric
acid
1.390

at pH = 7.006
Citric acid

EDTA

Alanine

0.053

1.022

0.998

pKas of the acids and bases in the solution

read comment

rations; Enter; Click button B18.

Acetic acid
1

Carbonic
acid

Ammonia2

Acid / Base

Acetic acid

Ammonia

Charge of B
pKa1

-1

4.757

9.244

pKa2
pKa3
pKa4
pKa5

pKa6

1.000E-01

Electrolyte

Na+

K+

1.390E-01

Ion charge

-0.161

pKw

13.997

Davies equation parameters

for activity coefficient estimation


0

0.161

0.509

0.300

'-log of ion activities

'-log of ion concentrations

7.006

pOH

Carbonic
acid

[H ]

Acid / Base

Acetic acid

Ammonia

1.79E-07

Charge of B
pK'an = logK'p1

-1

4.499

9.244

6.991

p[H]

6.877

Stepwise apparent constants recalculated


+

[OH ]
-

1.37E-07

pK'an-1 = logK'p2
pK'an-2 = logK'p3
pK'an-3 = logK'p4
pK'an-4 = logK'p5

0.000E+00
6.877
Carbonic
acid
0.10
85.77
14.14

pK'an-5 = logK'p6

1.000E-01

pK'w

13.74

100.00
0.2220
Carbonic
acid
0.304
0.743
1.000

Carbonic
acid
1.140

d bases in the solution

nia

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

Phosphoric
8 acid

Citric acid4

EDTA

Alanine

17

Carbonic 3
acid

Phosphoric acid

Citric acid

EDTA

Alanine

Carbonic acid

-3

-3

-4

-1

-2

2.148

3.128

0.000

2.348

6.352

7.199

4.761

1.500

9.867

10.329

12.350

6.396

2.000

2.680
6.110
10.170
Ca

++

Cl-

NO3-

ClO4-

-1

-1

-1

Color coding
D o

n o t

c h a n g e

Change criteriously
Fill out, change or leave blank

of ion concentrations

No ion-ion interaction corrections (unity activity coefficients)

p[OH]

6.862

"p[H]"

7.393

"p[OH]"

Stepwise apparent constants recalculated for I = 0.22200


Phosphoric acid

Citric acid

EDTA

Alanine

Carbonic acid

-3

-3

-4

-1

-2

11.575

5.621

9.137

9.609

9.813

2.348

6.094

6.683

4.245

5.335

1.8898

2.8698

2.1635
1.7418
1.5000000606
0.2582347081

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


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

nic acid

Acid / Base

Acetic acid

Ammonia

Phosphoric
acid

Citric acid

EDTA

Charge of B

-1

-3

-3

-4

5.715E+04

1.754E+09

2.239E+12

2.489E+06

1.479E+10

3.540E+19

1.435E+11

1.905E+16

4.977E+21

1.928E+14

9.120E+18

p1
p2
p3
p4
p5
p6
Kw

9.120E+20
2.884E+22
2.884E+22
1.01E-14

ivity coefficients)

6.604
Overall apparent protonation constants recalculated for I =
Acid / Base

Acetic acid

Ammonia

Charge of B

-1

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

3.15E+04

1.75E+09

Phosphoric
acid
-3

Citric acid

EDTA

-3

-4

3.76E+11

4.18E+05

1.37E+09

1.81E+18

7.34E+09

2.97E+14

1.40E+20

5.44E+12

4.32E+16
2.39E+18
7.54E+19
1.37E+20

1.82E-14

pKas loaded from the Database


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

Carbonic acid

Acid / Base

Acetic acid

Ammonia

Phosphoric
acid

-1

-2

-1

-3

7.362E+09

2.133E+10

Charge of B
pKa1 = logKpn

4.757

9.244

2.148

1.641E+12

4.797E+16

pKa2 = logKpn-1
pKa3 = logKpn-2
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5

0.22200
Alanine

Carbonic acid

-1

-2

4.06E+09

6.49E+09

9.05E+11

8.06E+15

7.199
12.350

these pKas in the pH calculation


Citric acid

EDTA

Alanine

Carbonic acid

-3

-4

-1

-2

3.128

0.000

2.348

6.352

4.761

1.500

9.867

10.329

6.396

2.000
2.680
6.110
10.170

Virtual Titrator Simulation of curves


Titrand (sample) and titrant (standard) composition (concentrations in mol/L)
Titrand
Species

EDTA

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

Phosphoric
acid

L-Glutamic
acid

Acetic acid

Ammonia

HCl

0.05

0
0.05
0
0
0.15
0
Strong ACID Strong BASE Carbonic ac.
0.1

[HiB]
[H]

0
0

initial "pH"

1.806

0.1
0

0
0

0
0

1.00E-01
0.00E+00

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

20
Titrant max.

0
N of titrant additions

50.00

50

Titrations of hydrochloric, phosphoric and glu


(20 mL, 0.05 mol/L, with 0.1 mol/L Na

14
12

pH

10
8
6
4
2

Data ID on curves
Copying curves
Resizing axis

0
0

Other graphics

10

20

Data analysis
Vadd

"pH"

Vadd

"pH"

[H]

CHtot =

Dill. factor

Volume of30titr

(mL)

simulated

0.000
2.157
4.096
5.754
7.077
8.061
8.749
9.210
9.508
9.697
9.817
9.894
9.944
9.982
10.014
10.050
10.098
10.170
10.282
10.457
10.730
11.144
11.748
12.577
13.626
14.824
16.044
17.146
18.041
18.706
19.169
19.478
19.677
19.804
19.886
19.941
19.982
20.018
20.059
20.115
20.200
20.333
20.548
20.896
21.459
22.365
23.818
26.155
29.983
36.644
50.000

1.806
2.020
2.235
2.449
2.664
2.878
3.093
3.307
3.522
3.736
3.951
4.165
4.380
4.594
4.809
5.023
5.238
5.452
5.667
5.881
6.096
6.310
6.525
6.739
6.954
7.168
7.383
7.598
7.812
8.027
8.241
8.456
8.670
8.885
9.099
9.314
9.528
9.743
9.957
10.172
10.386
10.601
10.815
11.030
11.244
11.459
11.673
11.888
12.102
12.317
12.531

with "error"
(do not use)

simulated
with "error"

CHcalc
1.563E-02
9.540E-03
5.822E-03
3.553E-03
2.168E-03
1.323E-03
8.073E-04
4.927E-04
3.006E-04
1.835E-04
1.120E-04
6.832E-05
4.169E-05
2.544E-05
1.552E-05
9.474E-06
5.781E-06
3.528E-06
2.153E-06
1.314E-06
8.017E-07
4.892E-07
2.985E-07
1.822E-07
1.112E-07
6.784E-08
4.140E-08
2.526E-08
1.542E-08
9.408E-09
5.741E-09
3.503E-09
2.138E-09
1.305E-09
7.961E-10
4.858E-10
2.965E-10
1.809E-10
1.104E-10
6.737E-11
4.111E-11
2.509E-11
1.531E-11
9.342E-12
5.701E-12
3.479E-12
2.123E-12
1.296E-12
7.906E-13
4.824E-13
2.944E-13

1.500E-01
1.354E-01
1.245E-01
1.165E-01
1.108E-01
1.069E-01
1.044E-01
1.027E-01
1.017E-01
1.010E-01
1.006E-01
1.004E-01
1.002E-01
1.001E-01
9.995E-02
9.983E-02
9.967E-02
9.944E-02
9.907E-02
9.850E-02
9.763E-02
9.633E-02
9.450E-02
9.209E-02
8.922E-02
8.615E-02
8.323E-02
8.076E-02
7.886E-02
7.751E-02
7.659E-02
7.599E-02
7.561E-02
7.537E-02
7.521E-02
7.511E-02
7.503E-02
7.497E-02
7.489E-02
7.478E-02
7.463E-02
7.438E-02
7.399E-02
7.336E-02
7.236E-02
7.081E-02
6.846E-02
6.500E-02
6.002E-02
5.296E-02
4.286E-02

Titrand
(sample)
1.000E+00
9.026E-01
8.300E-01
7.766E-01
7.386E-01
7.127E-01
6.957E-01
6.847E-01
6.778E-01
6.735E-01
6.708E-01
6.690E-01
6.679E-01
6.671E-01
6.664E-01
6.656E-01
6.645E-01
6.629E-01
6.605E-01
6.567E-01
6.508E-01
6.422E-01
6.300E-01
6.139E-01
5.948E-01
5.743E-01
5.549E-01
5.384E-01
5.258E-01
5.167E-01
5.106E-01
5.066E-01
5.041E-01
5.025E-01
5.014E-01
5.007E-01
5.002E-01
4.998E-01
4.993E-01
4.986E-01
4.975E-01
4.959E-01
4.932E-01
4.890E-01
4.824E-01
4.721E-01
4.564E-01
4.333E-01
4.001E-01
3.531E-01
2.857E-01

pKas of the acids and bases in the solution

read instructions

EDTA

Carbonic
acid

0
0
rand and titrant (in mL)
Sum
(initial vol.)

20.00

N of titrant additions

5.000E-02
1.500E-01

Phosphoric
8 acid

L-Glutamic
98 acid

Acid / Base

EDTA

Phosphoric acid

L-Glutamic acid

Charge of B
pKa1
pKa2
pKa3
pKa4
pKa5
pKa6

-4
0.000
1.500
2.000
2.680
6.110
10.170
13.997

-3
2.148
7.199
12.350

-1
2.230
4.420
9.950

pKw

Dispersion simulation
S pH=
0.000
S Vol=
0.000

Titration speed
Slower
Faster

0
delay (s)

oric, phosphoric and glutamic acids


mol/L, with 0.1 mol/L NaOH)

20

Volume of30titrant (mL)


Dill. Factor

h1

40
h2

50
h3

60
h4

h5

Acetic acid

Titrant
(buret)
0.000E+00
9.735E-02
1.700E-01
2.234E-01
2.614E-01
2.873E-01
3.043E-01
3.153E-01
3.222E-01
3.265E-01
3.292E-01
3.310E-01
3.321E-01
3.329E-01
3.336E-01
3.344E-01
3.355E-01
3.371E-01
3.395E-01
3.433E-01
3.492E-01
3.578E-01
3.700E-01
3.861E-01
4.052E-01
4.257E-01
4.451E-01
4.616E-01
4.742E-01
4.833E-01
4.894E-01
4.934E-01
4.959E-01
4.975E-01
4.986E-01
4.993E-01
4.998E-01
5.002E-01
5.007E-01
5.014E-01
5.025E-01
5.041E-01
5.068E-01
5.110E-01
5.176E-01
5.279E-01
5.436E-01
5.667E-01
5.999E-01
6.469E-01
7.143E-01

EDTA

Phosphoric acid
2.6873
2.5729
2.4501
2.3331
2.2336
2.1568
2.1019
2.0647
2.0403
2.0248
2.0149
2.0086
2.0043
2.0011
1.9981
1.9947
1.9900
1.9829
1.9718
1.9543
1.9270
1.8856
1.8252
1.7423
1.6374
1.5176
1.3956
1.2854
1.1960
1.1295
1.0831
1.0524
1.0325
1.0199
1.0119
1.0067
1.0032
1.0004
0.9977
0.9945
0.9899
0.9829
0.9719
0.9545
0.9274
0.8863
0.8262
0.7436
0.6390
0.5192
0.3973

L-Glutamic acid

Acetic acid

Ammonia

amic acid

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


Acetic acid
1

Ammonia2

HCl

Carbonic 3
acid

Acetic acid

Ammonia

HCl

Carbonic acid

Strong ACID

-1
4.757

0
9.244

-1
-7.000

-2
6.352
10.329

-1
-6

h1 titrant

h2 titrant

h3 titrant

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

h6

h7

HCl

Carbonic acid

Strong ACID

Strong BASE
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
0.9999
0.9999
0.9999
0.9998
0.9996
0.9994

Carbonic ac.

Overall protonation constants = p = Kp (calculated by the progr


Titrant

Titrand

Strong BASE

Carbonic ac.

Acid / Base

EDTA

-1
15.745

-2
6.352
10.329

Charge of B

-4
1.479E+10
1.905E+16
9.120E+18
9.120E+20
2.884E+22
2.884E+22
1.007E-14

p1
p2
p3
p4
p5
p6
Kw

Phosphoric
acid

L-Glutamic
acid

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

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

Kp (calculated by the program)

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


Titrant

Acetic acid

Ammonia

HCl

Carbonic acid

Strong ACID

Strong BASE

-1
5.715E+04

0
1.754E+09

-1
1.000E-07

-2
2.133E+10
4.797E+16

-1
1.000E-06

-1
5.559E+15

pKas loaded from the Database


Titrand
Carbonic ac.

Acid / Base

EDTA

-2
2.133E+10
4.797E+16

Charge of B
pKa1 = logKpn
pKa2 = logKpn-1
pKa3 = logKpn-2
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5

-4
0.000
1.500
2.000
2.680
6.110
10.170

Click on J2 to use these pKas in the Simulation


Phosphoric
acid

L-Glutamic
acid

-3
2.148
7.199
12.350

-1
2.230
4.420
9.950

Acetic acid
-1
4.757

he Simulation
Ammonia

HCl

Carbonic acid

0
9.244

-1
-7.000

-2
6.352
10.329

Curvas anteriores retidas


Vol

Curvas anteriores retidas


pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

pH

Vol

10

pH

Vol

pH

Vol

pH

Vol

pH

10

11

11

12

12

13

13

Distribution Diagrams and Protonation Curves


Acid/base system

Overall protonation constants


1

for the pKas

4.757

Acetic acid

pKa1 = logKpn

of the acid/base system

pKa2 = logKpn-1

Acetic acid

pKa3 = logKpn-2

a) as a function of pH e b) overlayed on

pKa4 = logKpn-3

pKa5 = logKpn-4

pKa6 = logKpn-5

No titration curve

Charge of B
1

Di s t

r
ib

u
t
io

o
f

Hi B

sp
e

ci
e

-1

Protonations

0 .8

0 .6

0 .4

0 .2

0
0 .0 0 0

1 .0 0 0

2 .0 0 0

3 .0 0 0

4 .0 0 0

5 .0 0 0

6 .0 0 0

.
00

H
0 p
8
.
000

Distribution of HiB species

.
00

HiB

10.
0

00

11.
00

1 2 .0 0 0

1 3 .0 0 0

log ai

-1
-2
-3
-4
-5
-6
-7

-8
0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 pH
8.000 9.000 10.000 11.000 12.000 13.000

-5
-6
-7

average protonation

-8
0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 pH
8.000 9.000 10.000 11.000 12.000 13.000

Average protonation (h) of the base B

1.200
1.000
0.800
0.600
0.400
0.200

0.000
pH
0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000
8.000 9.000 10.000 11.000 12.00013.000

read comment

rotonation constants

5.715E+04

HB
H2B

Data ID on curves

H3B

How to copy/paste a curve

H4B

How to change the axis of a curve

H5B
H6B
1

1 3 .0 0 0

1 4 .0 0 0

11.000 12.000 13.000 14.000

HiB

Distribution of HiB species along a titration

0.8

p
H

1 2 .0 0 0

0.6

0.4

0.2

0
0

6 (mL)
Volume

10

12

Distribution of HiB species along a titration

Hi

-1

log ai

11
.0 0 0

Color coding of species

-2
-3
-4
-5
-6
-7
-8
0

6 Volume (mL) 8

-5
-6
-7
-8

11.000 12.00013.00014.000

0
av e rage protonation

11.000 12.000 13.000 14.000

6 Volume (mL) 8

Average protonation (h) of the base along a titration

12
10

8
6
4
2
0
0

Volume (mL)
6

Color coding
D o

n o t

c h a n g e

Change criteriously
Fill out, change or leave blank

Molar fraction of each species as a funciton


alpha 0

pH

HiB B

14

1
4

p
H
7

10

12

HiB

1
4

p
H
7

6 Volume (mL) 8

10

12

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

B
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
0.999
0.999
0.998
0.997
0.996
0.993
0.989
0.983
0.973
0.958
0.935
0.901
0.851
0.783
0.695
0.589
0.475
0.364
0.265
0.185
0.126
0.083
0.054
0.035
0.022
0.014
0.009
0.006
0.004
0.002
0.001
0.001

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.001
0.001
0.002
0.003
0.004
0.007
0.011
0.017
0.027
0.042
0.065
0.099
0.149
0.217
0.305
0.411
0.525
0.636
0.735
0.815
0.874
0.917
0.946
0.965
0.978
0.986
0.991
0.994
0.996
0.998
0.999
0.999

6 Volume (mL) 8

10

12

me (mL)
6

1
4

pH
7

10

12

8.000
8.200
8.400
8.600
8.800
9.000
9.200
9.400
9.600
9.800
10.000
10.200
10.400
10.600
10.800
11.000
11.200
11.400
11.600
11.800
12.000
12.200
12.400
12.600
12.800
13.000
13.200
13.400
13.600
13.800
14.000

0.001
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.999
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000

Options of the A8 slider


Simulated titration curve
Titration curve under Evaluation
Titration curve under Regression
No titration curve

each species as a funciton of pH

Molar fraction of each species dur

alpha 1

alpha 2

alpha 3

alpha 4

alpha 5

alpha 6

HB

H2B

H3B

H4B

H5B

H6B

1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
0.999
0.999
0.998
0.997
0.996
0.993
0.989
0.983
0.973
0.958
0.935
0.901
0.851
0.783
0.695
0.589
0.475
0.364
0.265
0.185
0.126
0.083
0.054
0.035
0.022
0.014
0.009
0.006
0.004
0.002
0.001
0.001

Vol

pH

0.001
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

ptions of the A8 slider

mulated titration curve

ration curve under Evaluation

ration curve under Regression

o titration curve

olar fraction of each species during titration

alpha 0

alpha 1

alpha 2

alpha 3

alpha 4

alpha 5

alpha 6

HB

H2B

H3B

H4B

H5B

H6B

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


scaling

scaling

pH/14

n*pH/14

log alpha 0

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

[OH]
14.000
13.800
13.600
13.400
13.200
13.000
12.800
12.600
12.400
12.200
12.000
11.800
11.600
11.400
11.200
11.000
10.800
10.600
10.400
10.200
10.000
9.800
9.600
9.400
9.200
9.000
8.800
8.600
8.400
8.200
8.000
7.800
7.600
7.400
7.200
7.000
6.800
6.600
6.400
6.200

log alpha 1 log alpha 2 log alpha 3

HB
-4.757
-4.557
-4.357
-4.157
-3.957
-3.757
-3.557
-3.357
-3.157
-2.957
-2.758
-2.558
-2.359
-2.160
-1.962
-1.765
-1.569
-1.376
-1.186
-1.002
-0.827
-0.663
-0.515
-0.387
-0.280
-0.196
-0.134
-0.089
-0.058
-0.038
-0.024
-0.015
-0.010
-0.006
-0.004
-0.002
-0.002
-0.001
-0.001
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
-0.001
-0.001
-0.002
-0.003
-0.005
-0.008
-0.012
-0.019
-0.029
-0.045
-0.070
-0.106
-0.158
-0.230
-0.323
-0.439
-0.577
-0.732
-0.901
-1.081
-1.267
-1.458
-1.653
-1.849
-2.047
-2.245
-2.445
-2.644
-2.844
-3.043

H2B

H3B

8.000
8.200
8.400
8.600
8.800
9.000
9.200
9.400
9.600
9.800
10.000
10.200
10.400
10.600
10.800
11.000
11.200
11.400
11.600
11.800
12.000
12.200
12.400
12.600
12.800
13.000
13.200
13.400
13.600
13.800
14.000

6.000
5.800
5.600
5.400
5.200
5.000
4.800
4.600
4.400
4.200
4.000
3.800
3.600
3.400
3.200
3.000
2.800
2.600
2.400
2.200
2.000
1.800
1.600
1.400
1.200
1.000
0.800
0.600
0.400
0.200
0.000

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

-3.243
-3.443
-3.643
-3.843
-4.043
-4.243
-4.443
-4.643
-4.843
-5.043
-5.243
-5.443
-5.643
-5.843
-6.043
-6.243
-6.443
-6.643
-6.843
-7.043
-7.243
-7.443
-7.643
-7.843
-8.043
-8.243
-8.443
-8.643
-8.843
-9.043
-9.243

on of pH

logarithm of molar fraction of each species during titration


log alpha 4 log alpha 5 log alpha 6

H4B

H5B

H6B

same

Vol

same

log alpha 0

pH

log alpha 1 log alpha 2

HB

H2B

ach species during titration


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

H3B

H4B

H5B

H6B

scaling

pH (-8 a 0)

Evaluation of Real and Simulated Titration Data by Derivatives w


Interpolation and smoothing by cubic splines

Degree of smoothing
(0 to 100%)

0.000
2.499
4.618
6.278
7.499
8.355
8.934
9.318
9.569
9.734
9.844
9.922
9.984
10.042
10.108
10.198
10.328
10.525
10.825
11.278
11.953
12.926
14.267
16.007
18.090
20.362
22.596
24.584
26.199
27.418
28.288
28.885
29.284
29.547
29.720
29.836
29.918
29.983
30.045
30.116
30.212
30.354
30.570
30.905
31.427

pH
2.265
2.386
2.664
2.784
3.059
3.302
3.437
3.552
3.823
3.891
4.301
4.118
4.422
4.841
5.186
5.192
5.380
5.567
5.768
6.083
6.222
6.444
6.617
6.828
6.995
7.224
7.537
7.631
7.783
7.983
8.285
8.406
8.629
8.798
9.096
9.085
9.400
9.451
9.812
10.285
10.295
10.522
10.628
10.915
11.085

Interp. Vol. Fitted pH


0.0000
0.5051
1.0101
1.5152
2.0202
2.5253
3.0303
3.5354
4.0404
4.5455
5.0505
5.5556
6.0606
6.5657
7.0707
7.5758
8.0808
8.5859
9.0909
9.5960
10.1010
10.6061
11.1111
11.6162
12.1212
12.6263
13.1313
13.6364
14.1414
14.6465
15.1515
15.6566
16.1616
16.6667
17.1717
17.6768
18.1818
18.6869
19.1919
19.6970
20.2020
20.7071
21.2121
21.7172
22.2222

2.2628
2.2781
2.2963
2.3202
2.3529
2.3973
2.4542
2.5182
2.5824
2.6399
2.6858
2.7280
2.7792
2.8514
2.9426
3.0391
3.1369
3.2590
3.4881
3.9810
4.8038
5.5487
5.9890
6.2152
6.3331
6.4154
6.4827
6.5453
6.6063
6.6678
6.7287
6.7864
6.8383
6.8835
6.9244
6.9636
7.0038
7.0472
7.0952
7.1489
7.2097
7.2784
7.3516
7.4231
7.4869

dpH/dV
0.0293
0.0321
0.0408
0.0552
0.0753
0.1011
0.1220
0.1292
0.1227
0.1026
0.0830
0.0883
0.1188
0.1660
0.1904
0.1879
0.2075
0.3024
0.6572
1.3338
1.7494
1.1537
0.6246
0.3059
0.1884
0.1428
0.1273
0.1216
0.1208
0.1221
0.1183
0.1093
0.0955
0.0844
0.0785
0.0778
0.0822
0.0900
0.1003
0.1130
0.1282
0.1424
0.1452
0.1360
0.1146

d2pH/dV2
0.0000
0.0057
0.0114
0.0171
0.0228
0.0275
0.0139
0.0004
-0.0132
-0.0268
-0.0073
0.0177
0.0427
0.0379
0.0104
-0.0054
0.0441
0.2027
0.5194
0.7416
-0.3086
-0.6306
-0.4195
-0.2111
-0.0611
-0.0291
-0.0082
-0.0032
0.0017
-0.0010
-0.0063
-0.0115
-0.0136
-0.0084
-0.0033
0.0019
0.0065
0.0090
0.0114
0.0138
0.0162
0.0088
-0.0032
-0.0151
-0.0271

1 4 .

0
0 0 0

1 2 .

0
0 0 0

1 0 .

0
0 0 0

a w

d a
t

100

m
o o t
h e
d

d a t
a

8 .
0 0 0 0
6 .
0 0 0 0
4 .
0 0 0 0
2 .
0 0 0 0
0 .
0 0 0 0
0 .
0 0 0 0

d p H /d V

Volume

p H

Interpolated points

90

1 0
.

s
m
o o
t
2 .

0 0
0 0

1 .

5 0
0 0

1 .

0 0
0 0

0 .

5 0
0 0

0 .

0 0
0 0
0 .
0 0 0 0

0 .
5 0 0 0

1 .
0 0 0 0

h
e d

0 0 0
0

d a t
a

d e
r

iv

a
t

iv
e s

1 0 .
0 0 0 0

Assisted calculation of conc


Vol. of titrand (sample)

32.239
33.495
35.422
38.365
42.878
50.000

11.226
11.385
11.677
11.805
12.007
12.224

22.7273
23.2323
23.7374
24.2424
24.7475
25.2525
25.7576
26.2626
26.7677
27.2727
27.7778
28.2828
28.7879
29.2929
29.7980
30.3030
30.8081
31.3131
31.8182
32.3232
32.8283
33.3333
33.8384
34.3434
34.8485
35.3535
35.8586
36.3636
36.8687
37.3737
37.8788
38.3838
38.8889
39.3939
39.8990
40.4040
40.9091
41.4141
41.9192
42.4242
42.9293
43.4343
43.9394
44.4444
44.9495
45.4545
45.9596
46.4646
46.9697
47.4747
47.9798
48.4848
48.9899
49.4949

7.5369
7.5713
7.5963
7.6191
7.6466
7.6838
7.7317
7.7911
7.8629
7.9482
8.0485
8.1704
8.3443
8.6892
9.3414
10.2021
10.8020
11.1038
11.2345
11.2920
11.3363
11.3843
11.4454
11.5175
11.5913
11.6575
11.7080
11.7434
11.7675
11.7841
11.7969
11.8096
11.8252
11.8438
11.8648
11.8877
11.9118
11.9365
11.9614
11.9858
12.0091
12.0309
12.0513
12.0704
12.0882
12.1049
12.1206
12.1355
12.1495
12.1629
12.1757
12.1881
12.2001
12.2119

0.0821
0.0564
0.0449
0.0475
0.0635
0.0839
0.1060
0.1296
0.1552
0.1829
0.2170
0.2689
0.4662
0.9508
1.6279
1.5367
0.8563
0.3852
0.1605
0.0909
0.0880
0.1056
0.1349
0.1475
0.1416
0.1172
0.0838
0.0577
0.0390
0.0278
0.0240
0.0276
0.0341
0.0394
0.0436
0.0466
0.0485
0.0493
0.0489
0.0474
0.0448
0.0418
0.0390
0.0365
0.0342
0.0321
0.0302
0.0285
0.0271
0.0259
0.0249
0.0241
0.0236
0.0232

-0.0324
-0.0184
-0.0044
0.0095
0.0195
0.0210
0.0226
0.0242
0.0264
0.0285
0.0422
0.0606
0.3326
0.6294
0.5750
-0.6649
-0.5952
-0.3252
-0.1431
-0.0132
0.0073
0.0277
0.0217
0.0034
-0.0150
-0.0334
-0.0295
-0.0222
-0.0148
-0.0075
-0.0001
0.0070
0.0058
0.0047
0.0036
0.0024
0.0013
0.0002
-0.0009
-0.0021
-0.0031
-0.0028
-0.0026
-0.0024
-0.0022
-0.0020
-0.0017
-0.0015
-0.0013
-0.0011
-0.0009
-0.0007
-0.0004
-0.0002

Sample Water
20
0
Vol. Inflection
1 10.02
2 30.02
3
4
5
6
7
8
9
10

Results of the Example:


0,0501 mol/L H3PO4 an
Remember: half of the d

50.0000

12.2236

0.0231

0.0000

Data by Derivatives with Interpolation

Initial volume

0.000

Maximum

Final volume

50.000

Minimum

a t
a

s
m
o o
t

Inflection
auto-finder

Fitting range (zoom)

s
m
o o
t

1
0 .

Color coding

0 0
0 0

h e
d

Volume

dpH/dV

D o

10.02093 1.775186

n o t

c h a n g e

Change criteriously
Fill out, change or leave blank

d a t
a

2 0 .
0 0 0 0

3 0
.
0 0
0 0 L
Vo l
u m
e
(
m
)

4
0 .

0 0 0
0

5 0 .
0 0 0 0

6 0 .

0
0 0 0

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)

h
e d

d a t
a

d e
r

iv

a
t

1 0 .
0 0 0 0

iv
e s

2 n
d

2 0 .

d e r

v
i

a t
iv

0
0 0 0

3
0 .

o
l u
m

Assisted calculation of concentrations (optional)


. of titrand (sample)
Concentration of

0 0 0
0

4 0 .
0 0 0 0

5 0
.

0 0 0
0

6 0 .
0 0 0 0

(m
L )

How to change the axis of a curve


How to copy/paste a curve

Total
20
n (mols)
0.001002
0.003002

titrant (mol/L)
0.1
delta n
0.001002
0.002

Data ID on curves
[species]
0.0501
0.1

Results of the Example:


0,0501 mol/L H3PO4 and 0,0499 mol/L NaH2PO4
Remember: half of the determined H2PO4- comes from the H3PO4

c h a n g e
criteriously

nge or leave blank

Titration Data Analysis - Multiple Regression

Fitted total concentrations of all forms of each base (in blue) and equilibrium conc. at the initial pH (in
Titrand
Species

Citric acid

Phosphoric acid

Ascorbic acid

Acetic acid

[H5B]
[H6B]

1.2574892E-009
1.6393663E-005
0.0049527653
0.0348352942
9.4665388E-028
4.9586442E-030
2.5973752E-032

0
0
0
0
0
0
0

1.4119360E-013
0.000456023
0.0300717349
2.0292251E-029
1.0629234E-031
5.5676726E-034
2.9163888E-036

0
0
0
0
0
0
0

[HiB]

0.0398044544

0.0305277579

[H] bound
max. free H

0.1144278069
0.0049855564

0
0

0.0605994928
0.000456023

0
0

Titrant

Strong ACID

Strong BASE

Carbonic ac.

[B]
[HB]
[H2B]
[H3B]
[H4B]

0.1

[B]
[HB]

Sample

20

[H2B]

0.1

0.1

[H]

14.0000

12.0000

Titration with 0.100 mol/L NaOH of 20.0 mL


of a mixture of 0.040 mol/L citric acid
+ 0.030 mol/L ascorbic acid
(sVol=0.02; spH=0.02)

pH

10.0000

8.0000

6.0000

4.0000

2.0000

0.0000
0.000

10.000

20.000

30.000 (mL)
Titrant volume

40.000

50.

Vad

simul. "pH" or

"pH"

[H]

(mL)

measured pH

fitted

mol/L

2.2808
2.4714
2.6625
2.8606
3.0950
3.2735
3.4831
3.6744
3.8778
4.0878
4.2595
4.4838
4.6824
4.8894
5.0960
5.2953
5.5012
5.6876
5.8781
6.0934
6.3069
6.4902
6.6985
6.8921
7.0866
7.3027
7.5183
7.7039
7.9083
8.1150
8.2506
8.5723
8.6735
8.9492
9.1846
9.2019
9.5546
9.7397
9.9213
10.1181
10.3403
10.5265
10.7167
10.9218
11.1236
11.3351
11.5157
11.7421
11.9191

2.2699
2.4715
2.6733
2.8750
3.0766
3.2779
3.4790
3.6798
3.8803
4.0807
4.2811
4.4816
4.6823
4.8829
5.0835
5.2841
5.4851
5.6867
5.8889
6.0913
6.2936
6.4957
6.6975
6.8993
7.1010
7.3027
7.5045
7.7066
7.9090
8.1121
8.3161
8.5212
8.7271
8.9322
9.1337
9.3312
9.5273
9.7241
9.9221
10.1213
10.3212
10.5216
10.7223
10.9232
11.1243
11.3254
11.5268
11.7283
11.9302

5.24E-03
3.38E-03
2.18E-03
1.38E-03
8.04E-04
5.33E-04
3.29E-04
2.12E-04
1.32E-04
8.17E-05
5.50E-05
3.28E-05
2.08E-05
1.29E-05
8.02E-06
5.07E-06
3.15E-06
2.05E-06
1.32E-06
8.06E-07
4.93E-07
3.23E-07
2.00E-07
1.28E-07
8.19E-08
4.98E-08
3.03E-08
1.98E-08
1.24E-08
7.67E-09
5.62E-09
2.68E-09
2.12E-09
1.12E-09
6.54E-10
6.28E-10
2.79E-10
1.82E-10
1.20E-10
7.62E-11
4.57E-11
2.97E-11
1.92E-11
1.20E-11
7.52E-12
4.62E-12
3.05E-12
1.81E-12
1.20E-12

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

delta^2

6.440E-08
8.885E-12
6.589E-08
1.352E-07
2.472E-07
1.431E-08
1.222E-08
1.968E-08
3.935E-09
3.272E-08
2.799E-07
2.585E-09
1.102E-11
1.456E-08
3.942E-08
2.260E-08
3.569E-08
9.438E-11
1.420E-08
5.686E-10
2.263E-08
3.408E-09
7.277E-11
2.662E-09
5.963E-09
5.642E-15
1.175E-09
2.058E-11
6.090E-13
3.970E-12
9.866E-10
2.069E-10
1.335E-10
7.869E-12
6.829E-11
5.219E-10
5.161E-11
3.582E-11
2.200E-13
7.931E-12
7.237E-10
1.117E-10
3.220E-10
4.864E-11
1.929E-11
9.528E-09
2.291E-08
6.786E-08
7.917E-08

42.781
50.000

12.1346
12.3300

12.1324
12.3347

7.34E-13
4.68E-13
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00
1.00E+00

6.367E-09
6.234E-08

Regression

read important remarks and instructions

nd equilibrium conc. at the initial pH (in mol/L)

000
me (mL)

Citric acid

Ammonia

HCl

Carbonic acid

Acid / Base

0
0
0
0
0
0
0

0
0
0
0
0
0
0
0
0
0

0
0
0
0
0
0
0

Charge of B
pKa1
pKa2
pKa3
pKa4
pKa5
pKa6

0
0
0

0
0
0

Vol. Tittrand (mL)


Water

Total
20.00

[bases]
bound
[H] max.free H+ (negative results are poss

5.027E-05

"Extra" H+ from non-fitted HiB (e.g., a strong

[H]=10^-p[H]
[OH]=Kw/[H]

5.238E-03
1.922E-12

initial CHcalc

1.803E-01

CHRNL

1.805E-01

<---Fit with Solver: CHRNL + concentration

(CHRNL-CHcalc)2

1.293E-06

<--- Minimize with Solver

CHRNL-CHcalc|

5.069E-03
CHRNL-CHcalc

[H]

7.033E-02
1.750E-01
5.442E-03

2.281
11.716

Alternatively, minimize with Solver (instead

6.000E-04

Residues (CH,RNL

4.000E-04
2.000E-04
0.000E+00
0.000
-2.000E-04

10.000

20.000

30.000

-4.000E-04

Titrant volume (mL

pHRNL-pH

-6.000E-04

0.1000

Residues (pH - pHRNL) To update c

0.0500
0.0000
0.000
-0.0500

10.000

20.000

30.000

-0.1000
40.000

50.000

60.000

-0.1500

Titrant volume (m

Ready for 100 real or simulated data points; to expand range to 160, copy all column
|CHRNL-Chcalc|

2.538E-04
2.981E-06
2.567E-04
3.677E-04
4.972E-04
1.196E-04
1.105E-04
1.403E-04
6.273E-05
1.809E-04
5.291E-04
5.084E-05
3.319E-06
1.207E-04
1.985E-04
1.503E-04
1.889E-04
9.715E-06
1.191E-04
2.385E-05
1.504E-04
5.838E-05
8.530E-06
5.160E-05
7.722E-05
7.511E-08
3.428E-05
4.537E-06
7.804E-07
1.992E-06
3.141E-05
1.438E-05
1.155E-05
2.805E-06
8.263E-06
2.285E-05
7.184E-06
5.985E-06
4.691E-07
2.816E-06
2.690E-05
1.057E-05
1.794E-05
6.975E-06
4.392E-06
9.761E-05
1.514E-04
2.605E-04
2.814E-04

CHRNL-CHcalc

CHRNL

CHcalc

mol/L

mol/l

mol/L

2.538E-04
-2.981E-06
-2.567E-04
-3.677E-04
4.972E-04
-1.196E-04
1.105E-04
-1.403E-04
-6.273E-05
1.809E-04
-5.291E-04
5.084E-05
3.319E-06
1.207E-04
1.985E-04
1.503E-04
1.889E-04
9.715E-06
-1.191E-04
2.385E-05
1.504E-04
-5.838E-05
8.530E-06
-5.160E-05
-7.722E-05
7.511E-08
3.428E-05
-4.537E-06
-7.804E-07
1.992E-06
-3.141E-05
1.438E-05
-1.155E-05
2.805E-06
8.263E-06
-2.285E-05
7.184E-06
5.985E-06
-4.691E-07
-2.816E-06
2.690E-05
1.057E-05
-1.794E-05
-6.975E-06
-4.392E-06
9.761E-05
-1.514E-04
2.605E-04
-2.814E-04

1.81E-01
1.73E-01
1.65E-01
1.57E-01
1.49E-01
1.41E-01
1.34E-01
1.27E-01
1.21E-01
1.15E-01
1.09E-01
1.04E-01
9.93E-02
9.54E-02
9.21E-02
8.95E-02
8.72E-02
8.53E-02
8.34E-02
8.15E-02
7.97E-02
7.79E-02
7.64E-02
7.51E-02
7.42E-02
7.35E-02
7.31E-02
7.28E-02
7.26E-02
7.24E-02
7.23E-02
7.23E-02
7.23E-02
7.22E-02
7.22E-02
7.22E-02
7.21E-02
7.21E-02
7.20E-02
7.19E-02
7.18E-02
7.15E-02
7.11E-02
7.06E-02
6.97E-02
6.85E-02
6.69E-02
6.46E-02
6.16E-02

1.80E-01
1.73E-01
1.65E-01
1.58E-01
1.49E-01
1.41E-01
1.34E-01
1.27E-01
1.21E-01
1.14E-01
1.09E-01
1.04E-01
9.93E-02
9.53E-02
9.19E-02
8.93E-02
8.71E-02
8.53E-02
8.35E-02
8.15E-02
7.95E-02
7.80E-02
7.64E-02
7.52E-02
7.43E-02
7.35E-02
7.30E-02
7.28E-02
7.26E-02
7.24E-02
7.24E-02
7.23E-02
7.23E-02
7.22E-02
7.22E-02
7.22E-02
7.21E-02
7.21E-02
7.20E-02
7.19E-02
7.17E-02
7.15E-02
7.12E-02
7.06E-02
6.97E-02
6.84E-02
6.70E-02
6.44E-02
6.19E-02

Dill. Titrant

0.0000
0.0429
0.0853
0.1289
0.1735
0.2172
0.2584
0.2968
0.3324
0.3656
0.3965
0.4248
0.4499
0.4715
0.4896
0.5044
0.5167
0.5277
0.5381
0.5485
0.5588
0.5685
0.5770
0.5839
0.5891
0.5928
0.5953
0.5970
0.5981
0.5988
0.5992
0.5995
0.5998
0.5999
0.6000
0.6002
0.6003
0.6006
0.6010
0.6015
0.6024
0.6038
0.6059
0.6091
0.6137
0.6204
0.6295
0.6419
0.6585

7.979E-05
2.497E-04

7.979E-05
-2.497E-04

5.75E-02
5.16E-02
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01
1.81E-01

5.74E-02
5.18E-02
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00
1.18E+00

0.6814
0.7143
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000

pKas of the acids and bases in the solution

Click on K2 to Q2; select acids/bases; click on J2; other o

Citric acid
62

Acetic acid
1

Phosphoric
8 acid

Ascorbic31
acid

Ammonia2

Citric acid

Phosphoric acid

Ascorbic acid

Acetic acid

Ammonia

-3
3.128
4.761
6.396

-3
2.148
7.199
12.350

-2
4.100
11.790

-1
4.757

0
9.244

HCl

Correction of the pH sensor calibration


7.0000
1.0000

max.free H+ (negative results are possible)

" H+ from non-fitted HiB (e.g., a strong acid), if any.


initial "pH"
initial "pOH"

t with Solver: CHRNL + concentrations (line 11, in blue)

inimize with Solver

+ optionally, pKas

natively, minimize with Solver (instead of I19)

Residues (CH,RNL - CH,calc)

10.000

20.000

30.000

40.000

50.000

60.000

Titrant volume (mL)

dues (pH - pHRNL) To update click Overlay curve (B20)

10.000

20.000

30.000

40.000

Titrant volume (mL)

50.000

60.000

intersection (may be fitted)


slope (fittable, read comment)

o expand range to 160, copy all columns from line 141 down to 200
Dil Titrand

1.0000
0.9571
0.9147
0.8711
0.8265
0.7828
0.7416
0.7032
0.6676
0.6344
0.6035
0.5752
0.5501
0.5285
0.5104
0.4956
0.4833
0.4723
0.4619
0.4515
0.4412
0.4315
0.4230
0.4161
0.4109
0.4072
0.4047
0.4030
0.4019
0.4012
0.4008
0.4005
0.4002
0.4001
0.4000
0.3998
0.3997
0.3994
0.3990
0.3985
0.3976
0.3962
0.3941
0.3909
0.3863
0.3796
0.3705
0.3581
0.3415

h1

h2

h3

h4

Citric acid

Phosphoric acid

Ascorbic acid

Acetic acid

2.8747
2.8176
2.7414
2.6420
2.5034
2.3906
2.2600
2.1478
2.0353
1.9209
1.8233
1.6851
1.5535
1.4131
1.2782
1.1579
1.0428
0.9417
0.8356
0.7077
0.5735
0.4588
0.3390
0.2450
0.1708
0.1109
0.0704
0.0470
0.0299
0.0188
0.0138
0.0066
0.0053
0.0028
0.0016
0.0016
0.0007
0.0005
0.0003
0.0002
0.0001
0.0001
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000

2.4241
2.3220
2.2342
2.1623
2.1014
2.0696
2.0440
2.0286
2.0178
2.0106
2.0065
2.0027
1.9999
1.9969
1.9933
1.9884
1.9808
1.9704
1.9546
1.9274
1.8864
1.8365
1.7600
1.6697
1.5644
1.4406
1.3240
1.2382
1.1633
1.1082
1.0815
1.0404
1.0322
1.0171
1.0095
1.0091
1.0028
1.0004
0.9982
0.9954
0.9910
0.9857
0.9776
0.9642
0.9441
0.9120
0.8723
0.8022
0.7295

1.9851
1.9770
1.9648
1.9455
1.9100
1.8702
1.8054
1.7271
1.6252
1.5070
1.4092
1.2924
1.2073
1.1397
1.0917
1.0600
1.0382
1.0252
1.0164
1.0100
1.0062
1.0041
1.0025
1.0016
1.0010
1.0006
1.0003
1.0002
1.0000
0.9999
0.9998
0.9994
0.9993
0.9986
0.9975
0.9974
0.9942
0.9912
0.9867
0.9792
0.9657
0.9483
0.9221
0.8807
0.8226
0.7403
0.6529
0.5275
0.4262

0.9967
0.9948
0.9920
0.9875
0.9787
0.9682
0.9495
0.9236
0.8833
0.8236
0.7587
0.6523
0.5428
0.4244
0.3142
0.2245
0.1527
0.1050
0.0703
0.0441
0.0274
0.0182
0.0113
0.0073
0.0047
0.0028
0.0017
0.0011
0.0007
0.0004
0.0003
0.0002
0.0001
0.0001
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000

0.3186
0.2857
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000

0.0000
0.0000
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993
2.9993

0.6215
0.5115
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929
2.9929

0.3114
0.2239
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999
1.9999

0.0000
0.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000

Overall protonation con

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

nia

HCl

Titrant

Carbonic 3
acid

HCl

Carbonic acid

Strong ACID

Strong BASE

Carbonic ac.

Acid / Base

-1
-7.000

-2
6.352
10.329

-1
-6

-1
15.745

-2
6.352
10.329

Charge of B

pKw
13.9970

sor calibration

ection (may be fitted)


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

p1
p2
p3
p4
p5
p6

h5

h6

h7

h1 titrant

h2 titrant

h3 titrant

Ammonia

HCl

Carbonic acid

Strong ACID

Strong BASE

Carbonic ac.

1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
0.9999
0.9999
0.9998
0.9997
0.9996
0.9993
0.9988
0.9982
0.9972
0.9956
0.9931
0.9887
0.9815
0.9720
0.9559
0.9308
0.9078
0.8244
0.7881
0.6635
0.5341
0.5242
0.3285
0.2421
0.1737
0.1179
0.0742
0.0496
0.0326
0.0206
0.0130
0.0080
0.0053
0.0032
0.0021

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

1.9999
1.9999
1.9998
1.9997
1.9994
1.9992
1.9986
1.9979
1.9967
1.9946
1.9920
1.9866
1.9790
1.9667
1.9475
1.9193
1.8764
1.8220
1.7486
1.6446
1.5259
1.4210
1.3103
1.2234
1.1550
1.0998
1.0623
1.0402
1.0232
1.0109
1.0042
0.9888
0.9831
0.9625
0.9345
0.9320
0.8567
0.7956
0.7191
0.6192
0.4936
0.3883
0.2906
0.2035
0.1383
0.0898
0.0611
0.0372
0.0251

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

1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
0.9999
0.9999
0.9999

1.9999
1.9999
1.9998
1.9997
1.9994
1.9992
1.9986
1.9979
1.9967
1.9946
1.9920
1.9866
1.9790
1.9667
1.9475
1.9193
1.8764
1.8220
1.7486
1.6446
1.5259
1.4210
1.3103
1.2234
1.1550
1.0998
1.0623
1.0402
1.0232
1.0109
1.0042
0.9888
0.9831
0.9625
0.9345
0.9320
0.8567
0.7956
0.7191
0.6192
0.4936
0.3883
0.2906
0.2035
0.1383
0.0898
0.0611
0.0372
0.0251

0.0013
0.0008
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000

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

0.0154
0.0099
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000

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

0.9998
0.9996
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000

0.0154
0.0099
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000
2.0000

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


Titrand
Citric acid

Phosphoric
acid

Ascorbic acid

Acetic acid

Ammonia

HCl

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

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

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

-1
5.715E+04
10E-10
10E-10
10E-10
10E-10
10E-10

0
1.754E+09
10E-10
10E-10
10E-10
10E-10
10E-10

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

pH - pHRNL
-5.26E-02
0.0109
-0.0001
-0.0108
-0.0144
0.0184
-0.0044
0.0041
-0.0054
-0.0024
0.0072
-0.0216
0.0022
0.0002
0.0065
0.0125
0.0112
0.0160
0.0009
-0.0108
0.0021
0.0133
-0.0055
0.0009
-0.0072
-0.0144
0.0000
0.0138
-0.0027
-0.0007
0.0029
-0.0654
0.0511
-0.0536
0.0171
0.0509
-0.1293
0.0273
0.0156
-0.0008
-0.0032
0.0191
0.0049
-0.0056
-0.0014
-0.0006
0.0097
-0.0111
0.0138
-0.0111

0.0022
-0.0047

pKas loaded from the Database


Titrant

Titrand

Carbonic acid

Strong ACID

Strong BASE

Carbonic ac.

Acid / Base

Citric acid

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

-1
1.000E-06
10E-10

-1
5.559E+15
10E-10

-2
2.133E+10
4.797E+16

Charge of B
pKa1 = logKpn
pKa2 = logKpn-1
pKa3 = logKpn-2
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5

-3
3.128
4.761
6.396

Kw
1.01E-14

the Database
Click on J2 to use these pKas in the Regression
Phosphoric
acid
-3
2.148
7.199
12.350

Ascorbic acid

Acetic acid

Ammonia

HCl

Carbonic acid

-2
4.100
11.790

-1
4.757

0
9.244

-1
-7.000

-2
6.352
10.329

Titration curves and first derivatives overlay


Source of data to plot/overlay

Simulador
1

dpH/dV0

Analise
0I

dpH/dV0

Analise
1 II

dpH/dV0

14

Simulador0c/ disperso

dpH/dV

Analise I 1
c/alisamento

dpH/dV

Analise II 0
c/ajuste

dpH/dV

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

12

pH

10
8
6
4
2
0

10

20
30
Titrant Volume (mL)

es overlay
Update curve(s) on any change in Simulation, Evaluation or Regression
How to change the axis of a curve

Data ID on curves

How to copy/paste a curve

30
Volume (mL)

pH/V

40

50

60

Vol
0
2.1570917
4.0960384
5.7539624
7.077085
8.0608041
8.7492476
9.2095434
9.5078177
9.6974923
9.8172889
9.8936795
9.944385
9.9815251
10.014129
10.050161
10.098345
10.170081
10.281694
10.457025
10.729794
11.143875
11.74754
12.576545
13.625773
14.824492
16.043755
17.145787
18.040535
18.705899
19.16921
19.477513
19.676958
19.804374
19.886334
19.941236
19.981976
20.018398
20.059441
20.115237
20.199536

Simulation
pH
1.8059327
2.0204353
2.2349379
2.4494405
2.6639432
2.8784458
3.0929484
3.307451
3.5219536
3.7364562
3.9509588
4.1654614
4.3799641
4.5944667
4.8089693
5.0234719
5.2379745
5.4524771
5.6669797
5.8814823
6.095985
6.3104876
6.5249902
6.7394928
6.9539954
7.168498
7.3830006
7.5975032
7.8120059
8.0265085
8.2410111
8.4555137
8.6700163
8.8845189
9.0990215
9.3135241
9.5280268
9.7425294
9.957032
10.171535
10.386037

Vol

dpH/dVol

Simulation with dispersion (random errors)


Vol
pH
Vol
dpH/dVol

20.332999
20.548016
20.896024
21.458622
22.364653
23.818284
26.154666
29.983217
36.643807
50

10.60054
10.815042
11.029545
11.244048
11.45855
11.673053
11.887555
12.102058
12.316561
12.531063

Vol

Evaluation
pH

Vol

dpH/dVol

Evaluation with smoothing/interpolation


Vol
pH
Vol
dpH/dVol
0 2.262843
0.505051 2.278105 0.252525 0.030219
1.010101 2.296272 0.757576 0.035971
1.515152 2.320249 1.262626 0.047475
2.020202 2.352942 1.767677 0.064731
2.525253 2.397254 2.272727 0.087738
3.030303 2.454185 2.777778 0.112724
3.535354 2.518213 3.282828 0.126775
4.040404 2.582421 3.787879 0.127133
4.545455 2.639895 4.292929 0.113798
5.050505 2.685782 4.79798 0.090857
5.555556 2.727971 5.30303 0.083534
6.060606 2.779204 5.808081 0.101442
6.565657 2.851413 6.313131 0.142973
7.070707 2.942587 6.818182 0.180525
7.575758 3.039096 7.323232 0.191089
8.080808 3.136852 7.828283 0.193556
8.585859 3.259046 8.333333 0.241944
9.090909 3.488134 8.838384 0.453595
9.59596 3.981049 9.343434 0.975971
10.10101 4.803839 9.848485 1.629124
10.60606 5.54874 10.35354 1.474904
11.11111 5.988962 10.85859 0.871639
11.61616 6.215154 11.36364 0.447861
12.12121 6.333082 11.86869 0.233497
12.62626 6.415374 12.37374 0.162937
13.13131 6.482656 12.87879 0.133219
13.63636 6.545299 13.38384 0.124033
14.14141 6.606289 13.88889 0.12076
14.64646 6.667766 14.39394 0.121724
15.15152 6.728696 14.89899 0.12064
15.65657 6.786415 15.40404 0.114284
16.16162 6.838272 15.90909 0.102678
16.66667 6.88349 16.41414 0.089531
17.17172 6.924402 16.91919 0.081007
17.67677 6.963639 17.42424 0.077688
18.18182 7.003827 17.92929 0.079572
18.68687 7.047217 18.43434 0.085913
19.19192 7.095174 18.93939 0.094955
19.69697 7.148936 19.44444 0.106448
20.20202 7.209739 19.94949 0.12039

Vol
0
0.896889
1.864139
2.96058
4.198095
5.548356
6.970387
8.440223
9.957523
11.52783
13.14204
14.76872
16.35673
17.84478
19.18178
20.35167
21.38416
22.34269
23.297
24.29235
25.32645
26.34764
27.28033
28.06266
28.66975
29.11192
29.41908
29.62548
29.76118
29.84931
29.90639
29.94375
29.96912
29.98786
30.00398
30.02098
30.04253
30.07328
30.11979
30.19183
30.30418

20.70707
21.21212
21.71717
22.22222
22.72727
23.23232
23.73737
24.24242
24.74747
25.25253
25.75758
26.26263
26.76768
27.27273
27.77778
28.28283
28.78788
29.29293
29.79798
30.30303
30.80808
31.31313
31.81818
32.32323
32.82828
33.33333
33.83838
34.34343
34.84848
35.35354
35.85859
36.36364
36.86869
37.37374
37.87879
38.38384
38.88889
39.39394
39.89899
40.40404
40.90909
41.41414
41.91919
42.42424
42.92929
43.43434
43.93939
44.44444
44.94949
45.45455
45.9596
46.46465
46.9697
47.47475

7.278429
7.351573
7.423101
7.486905
7.536913
7.571308
7.596314
7.619052
7.64661
7.68377
7.73166
7.791081
7.862903
7.948185
8.048515
8.170411
8.344293
8.689172
9.341411
10.20212
10.802
11.10381
11.23449
11.29197
11.33626
11.38428
11.44539
11.51749
11.59131
11.65745
11.70797
11.74341
11.76754
11.78411
11.79687
11.80959
11.82522
11.84383
11.86484
11.88767
11.91176
11.93652
11.96137
11.98575
12.00908
12.03092
12.05132
12.07038
12.08821
12.10493
12.12065
12.13547
12.14951
12.16289

20.45455
20.9596
21.46465
21.9697
22.47475
22.9798
23.48485
23.9899
24.49495
25
25.50505
26.0101
26.51515
27.0202
27.52525
28.0303
28.53535
29.0404
29.54545
30.05051
30.55556
31.06061
31.56566
32.07071
32.57576
33.08081
33.58586
34.09091
34.59596
35.10101
35.60606
36.11111
36.61616
37.12121
37.62626
38.13131
38.63636
39.14141
39.64646
40.15152
40.65657
41.16162
41.66667
42.17172
42.67677
43.18182
43.68687
44.19192
44.69697
45.20202
45.70707
46.21212
46.71717
47.22222

0.136007
0.144825
0.141626
0.126331
0.099018
0.068101
0.049511
0.045023
0.054564
0.073577
0.094821
0.117653
0.142208
0.168859
0.198655
0.241353
0.344287
0.68286
1.291434
1.704194
1.187774
0.597589
0.258743
0.113798
0.087709
0.095069
0.121012
0.142758
0.146148
0.130969
0.100016
0.07018
0.047772
0.032804
0.025276
0.025187
0.030946
0.036843
0.041599
0.045214
0.047689
0.049023
0.049216
0.048269
0.04618
0.043255
0.040386
0.037738
0.03531
0.033103
0.031117
0.029352
0.027807
0.026483

30.47903
30.74903
31.16063
31.77711
32.68142
33.98339
35.84641
38.56744
42.78071
50

47.9798
48.48485
48.9899
49.49495
50

12.17571
12.18808
12.20012
12.21193
12.22364

47.72727
48.23232
48.73737
49.24242
49.74747

0.025379
0.024497
0.023835
0.023393
0.023173

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

dpH/dVol

Vol

Regression fitted curve


pH
Vol
dpH/dVol
0.448444
1.380514
2.41236
3.579338
4.873226
6.259372
7.705305
9.198873
10.74268
12.33493
13.95538
15.56273
17.10076
18.51328
19.76673
20.86791
21.86342
22.81984
23.79468
24.8094
25.83705
26.81399
27.6715
28.3662
28.89084
29.2655
29.52228
29.69333
29.80525
29.87785
29.92507
29.95644
29.97849
29.99592
30.01248
30.03176
30.05791
30.09654
30.15581
30.24801

0.224098
0.207715
0.183446
0.162704
0.149196
0.141865
0.137446
0.133165
0.128769
0.125109
0.124187
0.127054
0.135561
0.150721
0.172201
0.194494
0.209193
0.209822
0.20112
0.194083
0.196771
0.215593
0.257551
0.332484
0.457652
0.659608
0.985568
1.506775
2.363702
3.667084
5.64038
8.73928
11.6216
12.48032
11.21499
8.454592
6.02986
4.127946
2.730423
1.748924

10.52651
10.71671
10.92177
11.12364
11.33513
11.51566
11.74212
11.91913
12.13458
12.32998

30.3916
30.61403
30.95483
31.46887
32.22927
33.33241
34.9149
37.20693
40.67408
46.39035

1.134893
0.740598
0.487355
0.325484
0.222729
0.154696
0.108262
0.074102
0.04782
0.027878

Database of dissociation constants of acids / protonation const

Most constants given in this compilation of ~250 systems but not all were obtained at 25 C an

No guarantee is given that the compiled pKas or the calculations made with CurTiPot are correct or accurate. CurTiP

More systems, e.g., from the sources given next, can be added: a) at the end of the list; b) in alphabetic order by inse
Larger compilations of equilibrium constants and examples of on-line literature on acid-base equilibrium
Martell, A. E., Smith, R. M., Critical Stability Constants, Vol. 14. Plenum Press: New York, 1976.

Perrin, D. D., Dissociation Constants of Organic Bases in Aqueous Solution, Butterworths, London, 1965; Supplemen

Serjeant, E. P., and Dempsey, B., Ionization Constants of Organic Acids in Aqueous Solution, Pergamon, Oxford, 197

Albert, A., "Ionization Constants of Heterocyclic Substances", in Physical Methods in Heterocyclic Chemistry, Katritzky

Perrin, D. D., Dempsey, B., and Serjeant, E. P., pKa Prediction for Organic Acids and Bases, Chapman & Hall, Londo

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

Activity coefficient estimation:an appreciation of 20 equations: Ionic St_effects.pdf in the package: http://www.iupac.o
The module pH_calc estimates i using the Davies equation:

cid or Base

Charge, fully
deprotonated

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

pKa1

pKa2

pKa3

10.329
4.761
1.5

6.396
2

7.199

12.35

USED

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

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

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

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

4.757
9.244
6.352
3.128
0
-7
15.745
2.148

Insert new lines anywere to add more systems; renumber column


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

28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81

Arginine
Arsenic acid
Arsenous acid
Ascorbic acid
Asparagine
Aspartic acid
Barbital
Barbituric acid
Benzenesulfonic acid
Benzoic acid
Benzylamine
2-Benzylpyridine
Betaine
Boric acid
Butanoic acid
3-Butenoic acid
Butylamine
sec-Butylamine
tert-Butylamine
Cadaverine
Carbonic acid
Catechol
Chloroacetic acid
2-Chloroaniline
3-Chloroaniline
4-Chloroaniline
2-Chlorobenzoic acid
3-Chlorobenzoic acid
4-Chlorobenzoic acid
3-Chlorophenol
4-Chlorophenol
2-Chlorophenol
Choline
Chromic acid
Citric acid
Codeine
Creatinine
m-Cresol
O-Cresol
p-Cresol
Cupferron
Cyanic acid
Cysteine
Decylamine
2,4-Diaminobutanoic acid
Dichloroacetic acid
2,3-Dichlorophenol
Diethylamine
Diisopropylamine
Dimethylamine
Dimethylglyoxime
2,3-Dimethylpyridine
2,4-Dimethylpyridine
2,5-Dmethylpyridine

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

1.823
2.24
9.22
4.1
2.14
1.99
7.43
4.01
0.7
4.19
9.33
5.13
1.83
9.236
4.83
4.34
10.77
10.56
10.68
10.05
6.352
9.4
2.865
2.65
3.46
4.15
2.92
3.82
3.98
8.85
9.18
8.49
13.9
0,2
3.128
8.21
4.83
10.01
10.2
10.17
4.16
3.46
1.71
10.64
1.85
1.3
7.46
10.933
11.05
10.774
10.66
6.58
6.99
6.4

8.991
6.96

12.48
11.5

11.79
8.72
3.9

10.002

12.74

13.8

10.93
10.329
12.8

6.51
4.761

6.396

9.2

8.36

10.77

8.24

10.44

12.0

82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117

2,6-Dimethylpyridine
3,4-Dimethylpyridine
3.5-Dimethylpyridine
Dinicotinic acid
Diphenylamine
Dipicolinic acid
Dopamine
d-Ephedrine
Ethanolamine
Ethylamine
Ethylenediamine
Ethylenediaminetetraacet
Ethyleneimine
2-Ethylpyridine
Formic acid
Fumaric acid
L-Glutamic acid
L-Glutamine
L-Glutathione
Glyceric acid
Glycerol
Glycine
Glycolic acid
Glyoxylic acid
Heptanedioic acid
Heptanoic acid
Heptylamine
Hexamethylenediamine
Hexanoic acid
Hexylamine
Histamine
Histidine
Hydrazine
Hydroazoic
Hydrogen bromide
Hydrogen chloride

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

6.65
6.46
6.15
2.8
0.79
2.16
8.9
10.139
9.5
10.636
6.848
0
8.01
5.89
3.745
3.053
2.23
2.17
2.12
3.52
14.15
2.35
3.831
3.18
4.71
4.89
10.67
11.857
4.85
10.56
6.04
1.7
8.07
4.72
-9
-7

118
119
120
121

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

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

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

1.66
7.02
0.9
10.35
5.96
4.06
4.48
4.51
4.91
8.63
7.53
10.64
6.953
0.77

4.76
10.6

9.928
1.5

4.494
4.42
9.13
3.59

9.95
8.75

9.778

10.762

9.75
6.02

13.9

9.92
9.32
9.81

9.08

136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189

Isocitric acid
Isoleucine
Lactic acid
l-Ephedrine
l-Leucine
Lysine
Maleic acid
Malic acid
Malonic acid
Melamine = 1,3,5-triazineMethionine = (S)-2-aminoMethylamine
2-Methylaniline = o-toui
4-Methylaniline = p-tolui
2-Methylbenzimidazole
2-Methylbutanoic acid
3-Methylbutanoic acid
Methylmalonic acid
Methyl-1-naphthylamine
4-Methylpentanoic acid
1-Methylpiperidine
2-Methylphenol = o-cresol
4-Methylphenol = p-cresol
2-Methylpyridine
3-Methylpyridine
4-Methylpyridine
Morphine
Morpholine
1-Naphthol
2-Naphthol
Nicotine
Nitrilotriacetic acid
2-Nitroaniline
3-Nitroaniline
4-Nitroaniline
2-Nitrobenzoic acid
2-Nitrophenol
3-Nitrophenol
4-Nitrophenol
3-Nitrobenzoic acid
4-Nitrobenzoic acid
Nitrous acid
Noradrenaline
Octadecylamine
Octanedioic acid
Octanoic acid
Oxalic acid
Oxaloacetic acid
Papaverine
Pentanoic acid
Perchloric acid
p-Periodic acid
1,10-Phenanthroline
m-Phenetidine

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

3.29
2.319
3.86
9.958
2.328
2.04
1.91
3.459
2.847
5
2.13
10.63
4.447
5.084
6.19
4.8
4.77
3.07
3.67
4.84
10.08
10.28
10.26
5.97
5.68
6.02
8.21
8.33
9.34
9.51
8.02
1.1
-0.26
2.466
1
2.179
7.21
8.39
7.15
3.449
3.442
3.15
8.64
10.6
4.52
4.89
1.252
2.22
6.4
4.84
-10
1.55
4.84
4.18

4.71
9.754

9.744
9.08
6.332
5.097
5.696

6.4

10.69

9.27

5.76

3.12
1.65

2.94

9.7

4.266
3.89

8.28

13.03

190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244

o-Phenetidine
Phenol
Phenylacetic acid
Phenylalanine
Phenylethylamine
Phenylglycine
Phosphoric acid
m-Phthalic acid
o-Phthalic acid
p-Phthalic acid
Picolinic acid
Picric acid
Pilocarpine
Piperazine
Piperidine
p-Phenetidine
Proline
Propanoic acid
Propylamine
Purine
Pyridine
3-Pyridinecarboxylic acid
4-Pyridinecarboxylic acid
Pyrimidine
Pyrocatechol
Pyrophosphoric
Pyrrolidine
Pyruvic acid
Quinine
Quinoline
Resorcinol
Saccharin
Salicylic acid
Selenic acid
Selenous acid
Serine
o-Silicic acid
m-Silicic acid
Strychnine
Succinic acid
Sulfuric acid
Sulfurous acid
d-Tartaric acid
meso-Tartaric acid
Terephthalic acid
Thiazole
Thioacetic acid
Thiosulfuric acid
Threonine
m-Toluic acid
o-Toluic acid
p-Toluic acid
Trichloroacetic acid
Triethanolamine
Triethylamine

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

4.43
9.98
4.28
2.2
9.84
1.83
2.148
3.54
2.95
3.51
1.07
0.38
6.87
9.83
11.123
5.2
1.952
4.874
10.566
2.3
5.229
4.85
4.96
6.35
9.4
1.52
11.27
2.39
8.52
4.9
9.3
11.68
2.97
1.92
2.64
2.19
9.66
9.7
8.26
4.207
-3
1.91
3.036
3.22
3.51
2.44
3.33
0.6
2.088
4.27
3.91
4.36
0.66
7.762
10.715

9.31
4.39
7.199
4.6
5.408
4.82
5.25

12.35

5.56
7.53
10.64

8.96

12.8
2.36

4.13
11.06
13.74
8.28
9.05
11.7
12
5.636
1.99
7.18
4.366
4.82

1,6 3
9.1

6.6

245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280

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

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

5.03
9.8
8.075
2.35
9.74
2.17
0.1
3.89
2.286
4.4

9.33
10.52
9.19

9.718
7.1

10.47

ds / protonation constants of bases

were obtained at 25 C and are thermodynamic ones (I=0), as required by the pH_calc module.

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

e list; b) in alphabetic order by inserting line(s) and redoing the sequential numbering (column B).

e on acid-base equilibrium

w York, 1976.

Tutorial on acids and bases

worths, London, 1965; Supplement, 1972.

Properties of acids and bases

Solution, Pergamon, Oxford, 1979.

Measurement of pH. Definitions, Standard

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

Temperature dependence of potassium hy

d Bases, Chapman & Hall, London, 1981.

Primiary standard buffer solutions pH at va

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 ac


pKa1 = logKpn

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

pKa2 = logKpn-1
pKa3 = logKpn-2

n the package: http://www.iupac.org/projects/2000/Aq_Solutions.zip

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

where I, the ionic stregth is:

pKa4

2.68

pKa5

6.11

more systems; renumber column B

Temperat.

Ionic

pKa6

strength

Formula

0
0
0
0
0.1

CH3COOH
NH3
H2CO3
H3C6H5O7

10.17

25
25
25
25
25
25
25

0
0

C10H16N2O8
NaOH
H3PO4

Find more values in the references and links


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

24
25
25
25
25
25
25
25
25
0
20
25
25
20
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
20
25
25
25
25
25
25
25

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

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

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

25
25

C6H14N4O2
H3AsO4
H3AsO3
C6H8O6
C4H8N2O3
C4H7NO4
C8H12N2O3
C4H4N2O3
C6H6O3S
C7H6O2
C7H9N
C12H11N
C5H11NO2
H3BO3
C4H8O2
C4H6O2
C4H11N
C4H11N
C4H11N
C5H14N2
H2CO3
C6H4(OH)2
ClCH2COOH
C6H6CIN
C6H6CIN
C6H6CIN
C7H5CIO2
C7H5CIO2
C7H5CIO2
C6H5CIO
C6H5CIO
C6H5CIO
C5H14NO
H2CrO4
H3C6H5O7
C18H21NO3
C4H7N3O
C7H8O
C7H8O
C7H8O
C6H6N2O
HCNO
C3H7NO2S
C10H23N
C4H10N2O2
Cl2CHCOOH
C6H4Cl2O
(CH3CH2)2NH
C6H15N
(CH3)2NH
C4H12O2N2
C7H9N
C7H9N
C7H9N

2.68

9.65

6.11

10.17

25
25
25
25
25
25
25
10
25
25
25
25
25
25
20
25
25
25
25
25
25
25
25
25
25
25
25
0
25
25
25
25
30

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

25
25
25

0
0
0

HCN
HF
H2O2
HSeO4-

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

0
0

H2S
HSCN
C6H6O2
NH2OH
C7H6O3
C7H6O3
C3H6O3

0
0
0
0
0
0
0
0
0
0

C7H9N
C7H9N
C7H9N
C7H5NO4
C12H11N
C7H5NO4
C8H11NO2
C10H15NO
C2H7NO
CH3CH2NH2
H2NCH2CH2NH2
C10H16N2O8
C2H5N
C7H9N
HCOOH
C4H4O4
C5H9NO4
C5H10N2O3
C10H17N3O6S
C3H6O4
C3H8O3
H2NCH2COOH
HOCH2COOH
C2H2O3
C7H12O4
C7H14O2
C7H17N
C6H16N2
C6H12O2
C6H15N
C5H9N3
C6H9N3O2
N2H4
HN3
HI
HCl
HCrO4-

HOBr
HOCl
HOI
C3H4N2
HIO3

10.334

25
25

0
0

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

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

25
25

0
0

C6H8O7
C6H13NO2
HC3H5O3
C10H15NO
C6H13NO2
C6H14N2O2
C4H4O4
C4H6O5
HOOCCH2COOH
C3H6N6
C5H11NO2S
CH5N
C7H9N
C7H9N
C8H8N2
C5H10O2
C5H10O2
C4H6O4
C11H11N
C6H12O2
C6H13N
C7H8O
C7H8O
C6H7N
C6H7N
C6H7N
C17H19NO3
C4H9NO
C10H8O
C10H8O
C10H14N2
C6H6N2O2
C6H6N2O2
C6H6N2O2
C7H5NO4
C6H5NO3
C6H5NO3
C6H5NO3
C7H5NO4
C7H5NO4
HNO2
C8H11NO3
C18H39N
C8H14O4
C8H16O2
C2H2O4
C4H4O5
C20H21NO4
C5H10O2
HClO4
H5IO6
C12H8N2
C8H11NO

28
25
18
25
25
25
25
25
25
25
25

0
0
0
0
0
0
0
0
0
0
0

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

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

25
25
25
20
25
18
25
25
25

0
0
0
0
0
0
0
0
0
0

25

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

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

9.25

C8H11NO
HC6H5O
C8H8O2
C9H11NO2
C8H11N
C8H9NO2
H3PO4
C8H6O4
C8H6O4
C8H6O4
C6H5NO2
C6H3N3O7
C11H16N2O2
C4H10N2
C5H11N
C8H11NO
C5H9NO2
CH3CH2COOH
CH3CH2CH2NH2
C5H4N4
C5H5N
C6H5NO2
C6H5NO2
C11H8N2
C6H6O2
H4P2O7
C4H9N
C3H4O3
C20H24N2O2
C9H7N
C6H6O2
C7H5NO3S
C7H6O3
H2SeO4
H2SeO3
C3H7NO3
H4SiO4
H2SiO3
C21H22N2O2
HOOCCH2CH2C
H2SO4
OOH
H2SO3
C4H6O6
C4H6O6
C8H6O4
C3H3NS
C2H4OS
H2S2O3
C4H9NO3
C8H8O2
C8H8O2
C8H8O2
Cl3CCOOH
(HOCH2CH2)3N
(CH3CH2)3NH

25
25
25
25
25
25
21
12
25
25

0
0
0
0.1
0
0
0
0
0
0

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

_calc module.

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

al on acids and bases

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

ties of acids and bases

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

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

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

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

ry standard buffer solutions pH at various temperatures

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

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


Overall protonation constants = p = Kp

Molar mass
g/mol
60.052
17.026
192.027
292.09

97.976

59.067
60.052
102.089
72.063
146.143
89.094
93.13
137.138
137.138

17.026

184.19
128.09

110.1

153.18
165.23

116.07
147.13
146.15

75.07

68.08

131.18
165.23

31.1
107.17
107.17

108.14
108.14

180.3

166.14
166.14

208.259
85.15
115.13

120.11
79.1

110.1
177.98
88.06
324.42
129.16
110.1
138.12

105.09

334.41
118.09
98.08
82.07
150.09
150.09

119.12

uhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc

/msds-searcher.html

s/pac/2002/pdf/7411x2169.pdf

res/081/1/V81.N01.A03.pdf

res/066/2/V66.N02.A06.pdf

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