Technische Chemie

Computer Aided Synthesis, Designand Optimization of Chemical Processes

Development of thermodynamic models:UNIFAC, Mod. UNIFAC (Do), PSRK, LIFAC, ...

Development of Software Tools:Selection of selective solvents,construction of residual curves, fitting of recom. model parameters,environment protection,laboratory safety,CAMD, ...

Pilot plants:e.g. for reactive distillation

methanol

acetic acidmethyl acetate

water

reaction

extractive distillation

methanol stripper

}}

}

uebrshte.cdr, 13.09.99

x P = y Pi i i iγ S f = fiL i

Vx = yi i

L i iVϕ ϕ

(e.g. VLE)

Research activities

DECHEMA

Thermodynamik

Dortmund Data Bank:VLE, h , ...

P , , c

E

is

v P∆h , ...

Measurements of phase equilibria, excess properties, pure component properties, kinetic data, ... in a wide temperature and pressure range

Development of sophisticatedexperimental facilities:

TP

www.uni-oldenburg.de/tchemie

Aspects to be Considered During the Synthesis of Separation Processes

Technische Chemie

Separation Process

?

?

?

?

?

Nth=?

?x1

x1

y1

Tα12 =

γ1 1sP

γ2 2sP

≈ 1

Suitable Solvent for Extractive or Azeotropic Distillation ?

?ABCD

AB

CD

A

B

C

D

S =n[2(n-1)]!n! (n-1)! Tn-1

Distillation? Crystallization?

Separation Problems ?

Sequence ?

Column Height ?

sepproc1.cdr; 04.05.99

Ruhrchemie / Rhone-Poulenc ProcessRCH_RP_process.cdr, 06.11.2000

CO + H2

51 bar

55 bar

gas solubilitiesVLE

reaction kineticsgas solubilitiespartition coefficientsLLEVLEco-solvent ?

reactor design:

stripper design:

phases:

aqueousorganicgas / vapor

propylene + CO + H2

crude (n/i)-butyraldehyde

(n / i) butyraldehyde

125 °C

propylene

Technische Chemie

HRh(CO)[P(C H SO Na) ]6 4 3 3 3

Technische Chemie

Prediction of a Chemical’s Fatein the Various Environment Compartments

ri

γi

ϕi

KOW_dist.cdr

air

soil

water

sediment

aerosol

K = 0.0082 Ksoil-water OW

K = v · H / RTair-waterW

i,W

K = = 0.1508 · OW

= v · · P / RTWi

,Wisγ ∞

γi ,W∞

γi ,O∞

K = 0.045 Kfish-wate r OW

K = 0.0164 Ksedimen t-water OW

≈ (1/c ) is,W · P / RTi

s

=BCF

ciO

ciW

Technische ChemieMeasurements in our research group

ri

γi

ϕi

ri

γi

ϕi

solid-liquid equilibria (visual technique) -90°C < T < 50°C P = Patm

vapor-liquid equilibria (static and dynamic apparates) T up to 190°C P up to 120 bar

(batch and flow reactors) T up to 100°C P up to 10 bar

kinetics

adsorption equilibria (flow apparatus) 0° < T < 50°C P = Patm

(spinning band column) T up to 150°C P up to 3 bar

azeotropic data

(GLC or Dilutor-technique) 0°C < T < 150°C P = P atm

activity coefficientsat infinite dilution

pure component properties (various apparates) T up to 150°C P up to 600 bar

(flow calorimeter)25 °C < T < 150°C P up to 150 bar

excess enthalpies

cP

ηρ

PiS

γi

8

More details on: www.ltp-oldenburg.de

Status of the Dortmund Data Bank* (April 2002)41000 References, 1800 Journals, 15000 Compounds

DDB

22900 (VLE)

2917 (ELE)

19398 (HPV)

VLE**

(total: 45215 data sets)

* detailed information is available via internet (www.ddbst.de) ** including unpublished VLE data of companies from the former German Democratic Republic

40769 data points for pure solvents

885 data points for solvent mixtures

10769 data sets for non-electrolytes

3528 data sets for electrolytes

12943 data sets

45716 data points

13861 data sets3067 data sets

16423 data sets

1483 data sets

15865 data sets

130219 data sets

LLE

azeotr. data

GLEADSvE

cPE

hE

DDBstat3e.cdr, 17.05.2002

(E)SLE

Pure Component Properties

Status of DDB-Pure (April 2002)

Pure_April_2002.xls

Property Compounds References Sets PointsVapor Pressures 5000 5473 19661 140275Critical Data 884 835 3071 3073Densities 6869 5183 35344 258573Virial Coefficients 267 414 1244 6737Molar Heat Capacities 1874 1390 7647 120688Heats of Vaporization 2151 966 4385 9549Heats of Fusion 1652 989 2767 2806Melting Points 4485 2576 11303 12042Transition Heats / Temperatures 645 546 1168 1183Entropies 1436 876 2566 7556Heats of Combustion / Formation 3700 1420 4933 4940Viscosities 2091 2172 15190 91907Thermal Conductivity 762 876 8365 76285Surface Tensions 1992 569 4363 18987... ... ... ... ...Sum 13321 16833 130218 840619

per_year.doc, 03.11.2000

Typical Number of Mixture Data Sets* Published Every Year

Vapor-liquid equilibriaa) normal boiling substances: 800 data setsb) low boiling substances: 1000 data setsc) electrolyte systems: 200 data sets

Activity coefficients of infinite dilution: 1250 data points

Azeotropic data: 1000 data points

Liquid-liquid equilibria: 400 data sets

Solid-liquid equilibria: 400 data sets

Gas solubilities: 700 data sets

Excess enthalpies: 600 data sets

Excess volumes: 1200 data sets

Sum: 5300 data sets + 1250 γ∞ + 1000 az. data

*data set = isothermal, isobaric, ..., (appr. 15 data points)

Technische Chemie

Availability of the Dortmund Data Bankavailability.cdr, 03.11.2000

inhouse-version

DD B

ortmundata ank

Internet

www.dechema.de

integrated in user interface

andavailable via internet

ASPEN PlusDETHERM Data Base(www.fiz-karlsruhe.de)

responsible:FIZ CHEMIE

www.ddbst.com(free data directory)

Textbooks:DECHEMA Data Series

and VCH-Wiley

inhouse-version

software package

(free demo version)DDBSP

Different Applications of DDB

DDB(MIX, PURE

Data Base for Fitting (gE, EOS)-Model Parameters

(Recommended Values)

Validation ofParameters

Prior to ProcessSimulation

Development of Thermodynamic Models (UNIFAC, mod. UNIFAC, PSRK, ...)

Publication of Data Compilations (DECHEMA Series, Azeotropic Data)

Selection of Selective Solvents by DDB-Access

planned:Publication of Recommended Values as f(T,P),

Data Compilations

Further Development ofPrediction Methods for

Pure ComponentProperties

Computer AidedMolecular

Design(ARTIST, ...)

benzene in ethanol

ethanol in benzene

1000 / T [K]

h [J

/mol

]E

ideal vapor phasereal vapor phase

data base: VLEdata base: VLE, h , E γ

Technische Chemie

Simultaneous Correlation (Wilson)Ethanol (1) + Benzene (2)

ri

γi

ϕi ri

γi

ϕi

180 mmHg300 mmHg450 mmHg760 mmHg

90°C45°C25°C

1.0

3.0 250.

1.0

3.6

1.0

1.0

0.8

2.6 200.

0.8

3.4

0.8

0.8

0.6

2.2 150.

0.6

3.2

0.6

0.6

0.4

1.8 100.

0.4

3.0

0.4

0.4

0.2

1.4 50.

2000.

1000.

1500.

500.

0.0.2

2.6 2.8

0.2

0.2

0.0

1.0 0.

0.0

2.4

0.0

y 1

x1 x1

y1,az

ln γ

i∞

Tem

pera

ture

[°C]

1131wilson_e.cdr, 08.11.2000

Technische Chemie

DDB: An Ideal Tool for the Critical Examination of Model Parameters:

Acetone (1) + Cyclohexane (2) (Wilson)ri

γi

ϕi

azeotropic data

cyclohexane in acetoneacetone in cyclohexane

0oC

25oC

50 Co 25 Co35 Co

14 0 Co

SLE

P /

mm

HgTe

mpe

ratu

re /

°C

Tem

pera

ture

/ °C

x , y1 1

x1

x1y1,az

VLE

1000·T /K-1

ln γ i

γi

8

8

h /

J·m

olE

-1

hE

wilson.cdr, 18.05.99

data_base.doc, 03.11.2000

Models Developed With the Helpof the Dortmund Data Bank

Model Data Base Used for Fitting the Parameters

UNIFAC: VLE (LLE, γ∞)

Modified UNIFAC (Dortmund): VLE, hE, SLE, γ∞ ,LLE, azeotropic data (cPE)

KOW-UNIFAC: KOW, γ∞ , water solubilities

LIQUAC / LIFAC: VLE, osmotic coefficients, γ±,SLE, LLE of electrolyte systems

PSRK: VLE of low boiling systems, gas solubilities

extended PSRK: VLE for asymmetric mixtures + LIFAC model

original UNIFACri

γi

ϕi

P / mmHg

ϑ / °C

h / J·mol

E-1

number of carbon-atoms

acetone + heptane

acetone + heptane

F = VLE (+ LLE + )Σ Σ Σ γ 8

no quantitativeinfomationabout (T)γ

∂ γln i iEh�

��� = !

no data forcompounds

of very different size

extrapolation to infinitedilution can be

dangerous

0°C

40°C

50°C

x , y1 1

γ heptane in n-alkanes

8γ heptane in acetone

γ acetone in heptane

8

8

x1

90°C35°C10°C

0.0 0.5 1.0

0.0 0.5 1.0

20. 40. 60. 80. 100. 0.0 25. 50.

700.

400.

300.

200.

100.0.

500.

600.

1.2

1.0

0.8

0.6

0.4

0.2

2000.

1000.

0.

10.

8.

6.

4.

2.

unifac1.cdr, 14.06.99

Modified UNIFAC (Dortmund)ri

γi

ϕi

0°C

35°C

55°CP / mmHg

x , y1 1

T / °C0. 40. 80.

16.

12.

8.

140°C 90°C25°C

x10. 0.5 1.0

2000.

1000.

0.

h / J·mol

E-1

acetone + cyclohexanenumber of carbons

0. 25. 50.

1.0

0.2

γ hexane in alkanes

8γ cyclohexane in aniline

8

acetone + aniline

∂ γln Eh� �

F = VLE + LLE + Σ Σ Σ γ

+ h + cΣ ΣEPE

+ SLEΣ+ AZDΣ

8

quantitative infomation about

(T) using enthalpies of mixing

γ

improved results for asymmetric mixtures

using a modified combinatorial part

mixtureinformation of

the dilute regionare used for

fitting

!

0. 0.5 1.0

1000.

500.

0.

∂ γ∂ln i i

E

T

hR1

�

�

��

�

�

��

= !∂ γ∂ln i i

E

T

hR1

�

�

��

�

�

��

= !

-100 0 100 200

h (c )E EP

VLE (azeotropic data)

LLESLE

ϕi is

, P

∂ γ∂ln i i

E

T

hR1

�

�

��

�

�

��

=

ln ,

,x

hRT

TTi i

m i

m iγ = − −

�

���

�

���

∆1 γ γi i

' ' '

Temperature / °C

γ ∞

Technische Chemie

Temperature Ranges of Thermodynamic Mixture Data

ri

γi

ϕi

Ψnm= -(a + b T + c T )nm nm nm 2

Texp

Ψnm= -anm

Texp

Modified UNIFAC (Dortmund):

UNIFAC:

F = VLE + LLE + Σ Σ Σ γ

+ SLE + h + cΣ Σ ΣEPE

+ AZDΣ

8

F = VLE (+ LLE + )Σ Σ Σ γ 8

123456789

10111213141516171819202122232425262728293031323334353637383940414243444546

12

34

56

78

910

1112

1314

1516

1718

1920

2122

2324

2526

2728

2930

3132

3334

3536

3738

3940

4142

4344

4546

4748

49

CH2

C=CACHACCH

2

OHCH OH3

H O2

ACOHCH CO

2

CHOCCOOHCOOCH O2

CH NH2 2

CH NH2

(C)3NACNH

2

PyridinCH CN2

COOHCClCCl

2

CCl3

CCl4

ACClCNO

2

ACNO2

CS2

CH SH3

FurfuralDOHIBr

DMSOAcrylClC=CACFDMFCF

2

COOCY-CH

2

CY-CH O2

HCOOHCHCl

3

CY-CONC

C C

474849

CONR

ACSEpoxy

50515253545556575859

CONR2

HCONRACCNNCO

AnhydridesCarbonatesSulfonesACCHOACCOOHACCOO

5051

5253

5455

5657

5859

mouni(do.cdr, 11.10.00

60 OCCOH 60

46 cy-CONC47 CONR48 CONR

2

49 HCONR50 ACCN51 NCO52 ACS53 Epoxy54 Anhydrides55 Carbonates56 Sulfones57 ACCHO58 ACCOOH59 ACCOO60 OCCOH61 CH S

2

New Structural Groups:

Modified UNIFAC (Dortmund) Parameter MatrixDecember 2000

previously published parametersGmehling, J., Li, J., Schiller, M., Ind. Eng. Chem. Res. 32, 178-193 (1993)

Gmehling, J., Lohmann, J., Jakob, A., Li, J., Joh, R.,Ind. Eng. Chem. Res. 37, 4876-4882 (1998)

new or revised parameters (delivery 1996)

new or revised parameters (delivery 1997)

new or revised parameters (delivery 1998)

new or revised parameters (delivery 1999)

new or revised para-meters (delivery 2000)

no parameters available

61 CH S2

6162

63

62 Lactames63 Lactones

6263

LactamesLactones

new or revised para-meters (in progress,totally 103 parameters)

6464 Peroxides64 Peroxides

123456789

10111213141516171819202122232425262728293031323334353637383940414243444546

12

34

56

78

910

1112

1314

1516

1718

1920

2122

2324

2526

2728

2930

3132

3334

3536

3738

3940

4142

4344

4546

4748

49

CH2

C=CACHACCH2

OHCH OH3

H O2

ACOHCH CO2

CHOCCOOHCOOCH O2

CH NH2 2

CH NH2

(C)3NACNH2

PyridinCH CN2

COOHCClCCl2

CCl3

CCl4

ACClCNO2

ACNO2

CS2

CH SH3

FurfuralDOHIBr

DMSOAcrylClC=CACFDMFCF2

COOCY-CH2

CY-CH O2

HCOOHCHCl3

CY-CONC

C C

474849

CONR

ACSEpoxy

50515253545556575859

CONR2

HCONRACCNNCO

AnhydridesCarbonatesSulfonesACCHOACCOOHACCOO

5051

5253

5455

5657

5859

mouni(do.cdr, 12.12.01

60 OCCOH 60

46 cy-CONC47 CONR48 CONR2

49 HCONR50 ACCN51 NCO52 ACS53 Epoxy54 Anhydrides55 Carbonates56 Sulfones57 ACCHO58 ACCOOH59 ACCOO60 OCCOH61 CH S2

New Structural Groups:

published parameters I and II

published parameters III - VI

new or revised parameters (delivery 1997)

new or revised parameters (delivery 1998)

new or revised parameters (delivery 1999)

new or revised para-meters (delivery 2000)

no parameters available

61 CH S2 6162

63

62 Lactames63 Lactones

6263

LactamesLactones

new or revised para-meters (delivery 2001)

6464 Peroxides

64 Peroxides

7475

76

747576

AcetalsACNR2ACNHR

74 Acetals75 ACNR276 ACNHR

new or revised para-meters (in progress,totally 87)

77 Furan 7777 Furan

December 2001

Technische Chemie

Experimental and Predicted (Modified UNIFAC (Dortmund))Data for the System Ethanol (1) + Benzene (2)

ri

γi

ϕi

1131modu_e.cdr, 03.11.2000

x1 x1

y1,az

x1

y 1

h /

J·m

ol-1

E

140°C90°C45°C25°C

760 mm Hg400 mm Hg300 mm Hg180 mm Hg

Temperature [°C]

Tem

pera

ture

[°C]

Tem

pera

ture

[°C]

γbenzene in ethanol

8

γethanol in benzene

8

γi

8

γ 8

VLE

azeotropicpoints

SLE

hE Modified UNIFAC (Dortmund)

ideal

Technische Chemie

Deviations between experimental and calculated VLE-Data for 2200 consistent Data Sets

ri

γi

ϕi

T [K]∆

0.55

0.87

1.68

∆ P [kPa]

0.42

0.68

1.06

∆ y [%]

0.58

0.88

1.41

UNIQUAC Modified UNIFAC (Dortmund) UNIFAC

Technische Chemie

Objectives of the “UNIFAC consortium”(UNIFAC and Modified UNIFAC (Dortmund))

ri

γi

ϕi

filling gaps (DDB, additional measure- ments or confidential data)

extension with the view to new groups {

examination and (if necessary) revision (DDB)

improvement of predictions for hydrocarbon / water solubilities: improvement of predictions for isomeric compounds consideration of proximity effects

additionally:�

�

�

� eventually filling gaps using molecular-modelling results (e.g. COSMO-RS) ( )all missing parameters ( 1400) ?; only parameters of special interest ?≈

�

�

�

�

�

�

�

�

�

published parameters

new or revisedparameters

no parameters fitted

original UNIFAC parametersInd. Eng. Chem. Res. 30, 2352 (1991)

70, 251 (1991)and 121, 185 (1996)

PSRK parametersFluid Phase Equilibria

Fluid Phase Equilibria

Fluid Phase Equilibria

141, 113 (1997)

167, 173 (2000)

PSRK parameters

NH3CO2CH4O2ArN2H2SH2CO

SO2NON2OSF6HeNeKrXeHFHClHBrHICOS

F2Cl2Br2HCNNO2CF4O3ClNO

12

34

56

78

910

1112

1314

1516

1718

1920

2122

2324

2526

2728

2930

3132

3334

3536

3738

3940

4142

4344

4546

4748

4950

51

5556

5758

5960

6162

63

6566

6768

6970

7172

7374

7576

7778

7980

8182

8384

85

PSRK parameters

latest progressPSRK parameters

Status of the PSRK Parameter Matrix(November 2000)

Technische Chemie

Fields of application for thermodynamic models

riγi

ϕi

knowledge of the real mixturebehavior ( , , PVT) required for

γ ϕi i

synthesis of separation processes (selection of selective solvents, optimum separation sequence,...) design of

separation columns (N )th

chemical reactions(selection of co-solvents for biphasic reactions,

kinetic expressions, ...)

analytical purposes (GLC, ..)

diffusional mass transfer

safety aspects (flash points, ...)

calculation of thermodynamicproperties (h, s, ..., h , h (P), ...)∆ ∆v R

calculation of phase equilibria(VLE, LLE, SLE, GLE, ...)

calculation ofexcess properties (h , c , v , ...)E

PE E

standard properties ( h , g )∆ ∆B

oBo

chemical equilibrium (K , K )γ ϕ

labor safety(safety clothes, exposition, ...)

environmental protection(K fate of a chemical, bioaccumulation, ...)

OW →

Calculation ProgramsParameter Fitting

PCPPresentation Programs

Technische Chemie

D D B S Portmund ata ank oftware ackage (DDBSP)ri

γi

ϕi

DDB - Mixture DataVLE h ACT GLE LLE AZD SLE ...E

DDB - Pure Component DataP c crit. T h i

sP m fusη ∆

Recommended ValuesRecommended Values

PredictionPrediction

Wilson NRTL UNIQUAC SRK PR ...

UNIFAC Mod. UNIFAC (Do) ASOG PSRK ...

...

Phase EquilibriaSimulation ProgramsFlash Points

UNIFACMod. UNIFAC (Do)PSRKLIQUAC

experimentalcorrelatedpredicted

DiagramsTables

DDBSP_win.cdr; 06.11.2000

www.ddbst.de

Azeotropic data for the quaternary systembenzene(1)-cyclohexane(2)-acetone(3)-ethanol(4)

predicted (mod. UNIFAC (Do)) experimental*

system type ofazeotrope

ϑϑϑϑ / °C y1,az y2,az type ofazeotrope

ϑϑϑϑ / °C y1,az y2,az

1-2 homPmax 77.5 0.543 homPmax 77.6 0.5431-3 none none1-4 homPmax 68.0 0.537 homPmax 67.9 0.5522-3 homPmax 54.3 0.221 homPmax 53.2 0.2482-4 homPmax 65.3 0.545 homPmax 64.8 0.5533-4 none none

1-2-3 none none1-2-4 homPmax 65.1 0.126 0.441 homPmax 64.9 0.113 0.4621-3-4 none none2-3-4 none none

32

14

4

4

(1) 56.4 °C (2) 61.1 °C (3) 64.9 °C (4) 155.0 °C (1)-(2) 64.4 °C (1)-(3) 59.6 °C (2)-(3) 53.7 °C(1)-(2)-(3) 57.8 °C

Residual Curves and Distillation Border Plain of the SystemAcetone(1) - Chloroform(2) - Methanol(3) - Cyclohexanone(4)

Mod. UNIFAC (Do)P = 1 atm

stable pointsaddle pointinstable point

Residue_quat_1e.ppt

Technische Chemie

Azeotropic and Extractive Distillationri

γi

ϕi

cyclohexane benzene

entrainer

cyclohexane+ benzene

benzene +entrainer

Formation of a low boiling binary or ternary (hetero-) azeotrope

1 2α12 =γ1 1

sPγ2 2

sP≈ 1

S = 12

γ1,entrainer

8

γ2,entrainer

8

8

Azeotropic Distillation

Extractive Distillation

cyclohexane in aniline

benzene in aniline

1000 / T[K]

ln γi

8 Mod. UNIFAC (Do)exp. data

>>1 (<<1)

pyridine (3)115.23°C

water (1)100.00°C

109.98°C

95.36°C

84.63°C

M

A

S

toluene (2)110.61 °C

F

A A

S

F

pyridinewater

toluene

1 2

spezdes2.cdr, 19.07.99

Input:ComponentsPressure (Temperature)Distillation Process

Examination of the binary VLE behavior

Search of binary data (azeotropic data, )

for component 1 and 2γ∞

Search of ternary data with

component 1 and 2

Output:List of suitable solventsincluding experimentalinformation

Selection criterion fulfilled ?

Determination of and T (P )

for given P(T)α ∞

12 az az

Technische Chemie

Selection of Selective Solvents by DDB Access

ri

γi

ϕi

DDB-MIXazeotropic data(43000 values)

(34400 values)γ∞

Recommendation of alternative distillation processes in case of:1. Zeotropy2. Heteroazeotropy3. Strong pressure dependence of y4. Zeotropy at low (high) pressure

az

components to be separated: (1) ACETIC ACID (2) WATER

list of solvents introducing one further binary azeotrope (with pressure maximum)-----------------------------------------------------------------------------------------selective solvent (3) types of azeotropes introduced : Tb(az,bin.)Tb(az,ter.) Tm(3)

(1)-(3) (2)-(3) (1)-(2)-(3) [K]-----------------------------------------------------------------------------------------CYCLOPENTANONE none hetPmaxMisgap n.a. 367.75 --- 222.503-PENTANONE none hetPmaxMisgap n.a. 355.98 --- 234.15ETHYL PROPIONATE none hetPmaxMisgap n.a. 353.15 --- 199.25BUTYL ACETATE none hetPmaxMisgap noneMisgap 363.81 --- 199.70PROPYL ACETATE none hetPmaxMisgap noneMisgap 355.52 --- 178.00DIPROPYL ETHER none hetPmaxMisgap n.a. 348.55 --- 147.05DIETHYL ETHER none hetPmaxMisgap n.a. 307.34 --- 156.85DIBUTYL ETHER none hetPmaxMisgap n.a. 366.65 --- 175.302-PENTANONE none hetPmaxMisgap n.a. 356.15 --- 196.25DIISOPROPYL ETHER none hetPmaxMisgap none 336.15 --- 186.35ETHYL BUTYL ETHER none hetPmaxMisgap n.a. 349.15 --- 149.151,2-DICHLOROETHANE none hetPmaxMisgap noneMisgap 344.80 --- 237.65DICHLOROMETHANE none hetPmaxMisgap none 311.25 --- 178.01ISOPENTYL ACETATE none hetPmaxMisgap n.a. 366.95 --- 195.15DIISOBUTYL KETONE none hetPmaxMisgap n.a. 370.15 --- 227.172,3-BUTANEDIONE none hetPmaxMisgap n.a. 351.60 --- 270.75METHYL PROPIONATE none hetPmaxMisgap n.a. 344.75 --- 185.70BUTYL PROPIONATE none hetPmaxMisgap n.a. 367.95 --- 183.65... ... ... ... ... ... ...-----------------------------------------------------------------------------------------

P = 101.32 kPa Tb(1) = 391.01 [K] Tb(2) = 373.15 [K]

DDB access

Tec hnische Chemie

Typical Result for the Search of Suitable Solvents by DDB Access

ri

γi

ϕi

solvent (3)-----------------CYCLOPENTANONE3-PENTANONEETHYL PROPIONATEBUTYL ACETATEPROPYL ACETATEDIPROPYL ETHERDIETHYL ETHERDIBUTYL ETHER

...

(1) ACETIC ACID (2) WATERazeotropic distillation: one further

(heterogeneous pressure maximum) azeotropeDDB access; P = 101.32 kPa

azeotrope introduced:(2) - (3) Tb [K]

--------------------hetPmaxMisgap 367.75hetPmaxMisgap 355.98hetPmaxMisgap 353.15hetPmaxMisgap 363.81hetPmaxMisgap 355.52hetPmaxMisgap 348.55hetPmaxMisgap 307.34hetPmaxMisgap 366.65... ...

seloutde.cdr ; 04.05.99