Computer Aided Synthesis, Design and Optimization of Chemical Processes

Development of sophisticated experimental facilities: Measurements of phase equilibria, excess properties, pure component properties, kinetic data, ... in a wide temperature and pressure range
P T

Technische Chemie

Development of thermodynamic models: UNIFAC, Mod. UNIFAC (Do), PSRK, LIFAC, ...
x i i Pi = yi P
S

fiL = fiV

Research activities
Dortmund Data Bank:

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

xi iL = yi V i

VLE, hE, ... Pis, hv, cP, ...

DECHEMA

Pilot plants:

e.g. for reactive distillation

methyl acetate acetic acid

Thermodynamik

methanol

} extractive distillation } reaction } methanol stripper

water

www.uni-oldenburg.de/tchemie
uebrshte.cdr, 13.09.99

Aspects to be Considered During the Synthesis of Separation Processes

12 = 1 P1s 2 P2s

Technische Chemie

x1 Distillation? Crystallization?

Suitable Solvent for Extractive or Azeotropic Distillation ?

y1

x1 Separation Problems ? AB ABCD CD B D A C

Separation Process

?
Nth=?

Column Height ?

Sn =

[2(n-1)]! n! (n-1)!

Tn-1
sepproc1.cdr; 04.05.99

Sequence ?

Ruhrchemie / Rhone-Poulenc Process

Technische Chemie
RCH_RP_process.cdr, 06.11.2000

propylene + CO + H2
51 bar 125 C

HRh(CO)[P(C6H4SO3Na)3]3

(n / i) butyraldehyde

55 bar

reactor design:
reaction kinetics gas solubilities partition coefficients LLE VLE co-solvent ?
phases: gas / vapor organic aqueous

stripper design:
gas solubilities VLE

propylene CO + H2 crude (n/i)butyraldehyde

i ri
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Prediction of a Chemicals Fate in the Various Environment Compartments

Technische Chemie

KOW_dist.cdr

air

K air-water = vW Hi,W / RT = vW i ,W Pis/ RT

aerosol

(1/cis,W) Pis/ RT K soil-water = 0.0082 KOW K fish-wate r = 0.045 KOW =BCF K sedimen t-water = 0.0164 K OW water KOW = ciO ci
W

soil

= 0.1508

i ,W i ,O

sediment

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More details on: www.ltp-oldenburg.de

Measurements in our research group

Technisc he Chemie

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

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

i r
i

adsorption equilibria (flow apparatus) activity coefficients 0 < T < 50C at infinite dilution P =P at m (GLC or Dilutor-technique) 0C < T < 150C i P=P atm

PiS

vapor-liquid equilibria (static and pure component properties dynamic apparates) (various apparates) azeotropic data kinetics T up to 190C T up to 150 C P up to 120 bar (batch and flow reactors) (spinning band column) P up to 600 bar T up to 150C T up to 100 C P up to 3 bar P up to 10 bar

cP

Status of the Dortmund Data Bank* (April 2002) 41000 References, 1800 Journals, 15000 Compounds
10769 data sets for non-electrolytes 22900 (VLE) 19398 (HPV)
DDBstat3e.cdr, 17.05.2002

(E)SLE
3528 data sets for electrolytes

VLE**
2917 (ELE) (total: 45215 data sets) 16423 data sets

40769 data points for pure solvents 885 data points for solvent mixtures

hE
1483 data sets

DDB

LLE
12943 data sets

cPE
15865 data sets

azeotr. data
45716 data points Pure Component Properties

vE ADS
3067 data sets

GLE
130219 data sets 13861 data sets

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

Status of DDB-Pure (April 2002)

Pure_April_2002.xls

Property Compounds References Vapor Pressures 5000 5473 Critical Data 884 835 Densities 6869 5183 Virial Coefficients 267 414 Molar Heat Capacities 1874 1390 Heats of Vaporization 2151 966 Heats of Fusion 1652 989 Melting Points 4485 2576 Transition Heats / Temperatures 645 546 Entropies 1436 876 Heats of Combustion / Formation 3700 1420 Viscosities 2091 2172 Thermal Conductivity 762 876 Surface Tensions 1992 569 ... ... ... Sum 13321 16833

Sets 19661 3071 35344 1244 7647 4385 2767 11303 1168 2566 4933 15190 8365 4363 ... 130218

Points 140275 3073 258573 6737 120688 9549 2806 12042 1183 7556 4940 91907 76285 18987 ... 840619

per_year.doc, 03.11.2000

Typical Number of Mixture Data Sets* Published Every Year

Vapor-liquid equilibria a) normal boiling substances: b) low boiling substances: c) electrolyte systems: Activity coefficients of infinite dilution: Azeotropic data: Liquid-liquid equilibria: Solid-liquid equilibria: Gas solubilities: Excess enthalpies: Excess volumes: Sum:

800 data sets 1000 data sets 200 data sets 1250 data points 1000 data points 400 data sets 400 data sets 700 data sets 600 data sets 1200 data sets 5300 data sets + 1250 + 1000 az. data

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

Availability of the Dortmund Data Bank

Technische Chemie
availability.cdr, 03.11.2000

Internet

Dortmund Data Bank

inhouseversion www.ddbst.com (free data directory) software package DDBSP (free demo version) www.dechema.de inhouse-version

DETHERM Data Base (www.fiz-karlsruhe.de) responsible: FIZ CHEMIE

Textbooks: DECHEMA Data Series and VCH-Wiley

integrated in ASPEN Plus user interface and available via internet

Different Applications of DDB

Further Development of Prediction Methods for Pure Component Properties planned: Publication of Recommended Values as f(T,P), Data Compilations Computer Aided Molecular Design (ARTIST, ...) Data Base for Fitting (g , EOS)-Model Parameters (Recommended Values)
E

DDB (MIX, PURE

Validation of Parameters Prior to Process Simulation Development of Thermodynamic Models

(UNIFAC, mod. UNIFAC, PSRK, ...)

Selection of Selective Solvents by DDB-Access

Publication of Data Compilations

(DECHEMA Series, Azeotropic Data)

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1.0 0.8 0.6
1

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

2000.
180 300 450 760 mmH g mmH g mmH g mmH g 90C 45C 25C

Tec hnische Chemie

1131wilson_e.cdr, 08.11.2000

1500.

hE [J/mol]

1000.

0.4 0.2 0.0 0.0 3.0 0.2 0.4 x 0.6

1

500.
data base: VLE data base: VLE, hE ,

0.8

1.0

0. 0.0 250.

0.2

0.4

x1

0.6

0 .8

1.0

Temperature [C]

2.6

200. 150. 100. 50.

ideal vapor phase re al vapor phase

ethano l in be nzen e

ln i

2.2 1.8 1.4

b enze ne in ethanol

1.0 2.4

2 .6

2 .8

3 .0

3 .2

3.4

3.6

0. 0.2

0.4

0.6

0.8

1.0

1000 / T [K]

y1,az

i
i

ri

DDB: An Ideal Tool for the Critical Examination of Model Parameters: Acetone (1) + Cyclohexane (2) (Wilson)

Technisc he Chemie

hE / Jmol -1

50o C

P / mmHg

VLE
o 25 C o 0 C

hE

14 0oC 35 oC 25oC

x1 x1, y1

Temperature / C

i
ln i

Temperature / C

azeotropic data
y1,az

SLE

cyclohexane in acetone acetone in cyclohexane

x1
wilson.cdr, 18.05.99

1000T-1 /K

data_base.doc, 03.11.2000

Models Developed With the Help of the Dortmund Data Bank

Model UNIFAC: Modified UNIFAC (Dortmund): KOW-UNIFAC: LIQUAC / LIFAC:

Data Base Used for Fitting the Parameters VLE (LLE, ) VLE, hE, SLE, ,LLE, azeotropic data (cPE) KOW, , water solubilities VLE, osmotic coefficients, , SLE, LLE of electrolyte systems VLE of low boiling systems, gas solubilities VLE for asymmetric mixtures + LIFAC model

PSRK: extended PSRK:

i ri
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original UNIFAC

i ri

Modified UNIFAC (Dortmund)

F = VLE (+
700.

LLE +

)
unifac1.cdr, 14.06.99

acetone + heptane
50C

F=

VLE + LLE + + SL E E + h E + cP + AZD

acetone + aniline
55C

1000.

P / mmHg

600. 500. 400.

P / mmHg

40C
500.

35C

extrapolation to infinite dilutio n can be dangerous

10. 8. 6. 4.

300. 200. 100. 0. 0.0

0.5
0C

no data for compounds of very different size

1.0

mixture information of the dilute region are used for fitting

16.

0C
0.

0.

x 1, y1

0.5

1.0

improved results for asymmetric mixtu res using a modified combinatorial part

x1, y1
1.2

heptane in
8

acetone

no quantitative infomation about (T)

1.0 0.8 0.6

heptane in
8

cyclohexane in
8
aniline

n-alkanes

12.

quantitative infomation about (T) using enthalpies of mixing

1.0

hexane in
8
alkanes

8.

acetone in heptane
40.

0.4
0. 40. 80.

0.2

0.

25.

50.

2. 20.

/ C

60.

80.

100.

0.2 0.0

25.

50.

T / C
2000.

acetone + cyclohexane

number of carbons

2000.

number of carbon-atoms

acetone + heptane

hE / 1000. Jmol-1

h ln i E = i ! ln h i i 1 = R ! T
90C 35C 10C
0.5

hE / Jmol-1
1000.

140C 90C 25C

0. 0.

E E ln ln i h hi

1 T

= ! ! R

0.5

1.0

0. 0.0

x1

x1

1.0

i ri
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Temperature Ranges of Thermodynamic Mixture Data

T ech nische Che mie

Modified UNIFAC (Dortmund):

nm = exp
F=

-(anm + b nmT + T

cnmT2)

i, Pis

VLE (azeotropic data)

VLE + LLE + E + SLE + hE + cP + AZD

UNIFAC:

E) hE (cP

ln hE i = i 1 R T

nm = exp
F = VLE (+

-anm T
8

SLE
)
ln xi i =

LLE

LLE +

hm ,i T 1 RT T m, i

'i i''
100 200

-100

Temperature / C

Modified UNIFAC (Dortmund) Parameter Matrix

December 2001 2000
mouni(do.cdr, 11.10.00 mouni(do.cdr, 12.12.01
1 1 CH CH2 2 2 C=C C=C ACH 3 3 ACH ACCH 2 4 4 ACCH OH 5 5 OH CH 3OH 6 6 CH OH 2O 7 7 HH O 8 ACOH 8 ACOH CH 2CO 9 9 CH CO 10 CHO 10 CHO 11 CCOO 11 CCOO HCOO 12 1213 HCOO CH2O 1314 CH ONH CH 2 2 NH 1415 CH CH 2NH 1516 CH NH (C)3N 1617 (C)3N ACNH2 1718 ACNH Pyridin 1819 Pyridin CH2CN COOH 1920 CH CN CCl 2021 COOH 22 CCl CCl 2 21 CCl3 2223 CCl CCl4 2324 CCl 25 ACCl 24 CCl 26 CNO2 25 ACCl 27 ACNO 26 CNO 2 CS2 28 2729 ACNO CH3SH 2830 CS Furfural 2931 CH SH DOH 3032 Furfural I 3133 DOH Br 3234 I C C 3335 Br DMSO C 3436 C Acryl ClC=C 3537 DMSO ACF 3638 Acryl DMF 3739 ClC=C CF2 3840 ACF COO 3941 DMF 42 CY-CH2 40 CF 43 CY-CH O 41 COO 2 44 HCOOH 4245 CY-CH CHCl3 O 4346 CY-CH CY-CONC 4447 HCOOH CONR 4548 CHCl CONR2 4649 CY-CONC HCONR CONR 4750 ACCN 4851 CONR NCO 4952 HCONR ACS Epoxy 5053 ACCN Anhydrides 5154 NCO Carbonates 55 ACS 52 Sulfones 5356 Epoxy ACCHO 5457 Anhydrides 58 ACCOOH 5559 Carbonates ACCOO 5660 Sulfones OCCOH 5761 ACCHO CH2S 5862 ACCOOH Lactames 5963 ACCOO Lactones 6064 OCCOH Peroxides 6174 CH S Acetals 6275 Lactames ACNR2 6376 Lactones ACNHR 6477 Peroxides Furan
2 2 3 2 2 2 2 2 2 2 2 2 3 4 2 2 2 3 2 2 2 3 2 2

11 2 2 3 3
4 4 5 6 7 7 8 8 9 9 10

previously published parameters published parameters I and II

Gmehling, J., Li, J., Schiller, M., Ind. Eng. Chem. Res. 32, 178-193 (1993) published parameters III - VI
10
11

New Structural 46 cy-CONC Groups: 47 CONR

New Structural Groups:

11

12

48 CONR2 46 cy-CONC 49 HCONR 47 CONR 50 ACCN 48 CONR 51 NCO 49 HCONR 52 ACS 50 ACCN 53 Epoxy 51 NCO 54 Anhydrides 52 ACS 55 Carbonates 53 Epoxy 56 Sulfones 54 Anhydrides 57 ACCHO 55 Carbonates 58 ACCOOH 59 ACCOO 56 Sulfones 60 OCCOH 57 ACCHO 61 CH2S 58 ACCOOH 62 Lactames 59 ACCOO 63 Lactones 60 OCCOH 64 Peroxides 61 CH S 74 Acetals 62 Lactames 75 ACNR2 63 Lactones 76 ACNHR 64 Peroxides 77 Furan
2 2

12 13 13 14 14 15 15 16 16 17 17 18 18 19

new or revised parameters (delivery 1996) new or revised parameters Gmehling, J., Lohmann, J., Jakob, A., Li, J., Joh, R., (delivery 1997)
Ind. Eng. Chem. Res. 37, 4876-4882 (1998)
20 19 21 20 22 21 23 22 24 23 25 24 26 25 27

new or revised parameters new or revised parameters (delivery 1998)

(delivery 1997)

new or revised parameters new or revised parameters (delivery 1999)

28

26

2729 28 30 29

(delivery 1998)

31

30 32 31 33 32 34 33 35
36 34 37 35

new or revised paranew (delivery or revised parameters meters 2000)

(delivery 1999)

38 36 39 37 40 38 41 39 42 40 43

new or revised paranew(delivery or revised parameters 2001)

meters 2000) new or(delivery revised para44

41

42

45

43 46 44 47 45 48 46 49

meters (in progress, new or revised paratotally 87)

47 50 48 51 49 52 50 53
54 51 55 52 56

meters (in progress, no 103 parameters totally parameters)

available
58

53

57 54

no parameters available

55

59 56 60 57 61 58 62

59 63 60 64 61 74 62 75 63 76
77 64

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VLE

Experimental and Predicted (Modified UNIFAC (Dortmund)) Data for the System Ethanol (1) + Benzene (2)
hE
140C 90C 45C 25C

Technische Chemie
1131modu_e.cdr, 03.11.20 00

Modified UNIFAC (Dortmund)

Temperature [C]

hE / Jmol-1

ideal

y1

760 400 300 180 x1

mm Hg mm Hg mm Hg mm Hg x1

SLE
x1

ethan ol in be nzene
8

azeotropic points
Temperature [C]

benzene in ethanol
8

Te mpe ra tu re [C]

y1,az

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

Technische Chemie

1.68

1.41

1.06
0.88 0.58
0.87

0.68 0.42

0.55

y [%]
UNIQUAC

T [K]

P [kPa]
UNIFAC

Modified UNIFAC (Dortmund)

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Objectives of the UNIFAC consortium

(UNIFAC and Modified UNIFAC (Dortmund))
D D D D D D
Technische Chemie

filling gaps (DDB, additional measurements or confidential data) examination and (if necessary) revision (DDB)

published parameters new or revised parameters

extension with the view to new groups

D D D

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

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

Status of the PSRK Parameter Matrix (November 2000)

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 55 56 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85

no parameters fitted original UNIFAC parameters Ind. Eng. Chem. Res. 30, 2352 (1991) PSRK parameters Fluid Phase Equilibria 70, 251 (1991) and 121, 185 (1996)

PSRK parameters Fluid Phase Equilibria 141, 113 (1997) PSRK parameters Fluid Phase Equilibria 167, 173 (2000) PSRK parameters latest progress

NH3 CO2 CH4 O2 Ar N2 H2S H2 CO

SO2 NO N2O SF6 He Ne Kr Xe HF HCl HBr HI COS

F2 Cl2 Br2 HCN NO2 CF4 O3 ClNO

i
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Fields of application for thermodynamic models

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

Technische Chemie

calculation of phase equilibria (VLE, LLE, SLE, GLE, ...) calculation of excess properties (h E, cPE, vE, ...) standard properties o, g o (hB B)

design of separation columns (Nth) chemical equilibrium (K, K )

knowledge of the real mixture behavior ( i, i, PVT) required for

safety aspects (flash points, ...) environmental protection (KOW fate of a chemical, bioaccumulation, ...) calculation of thermodynamic properties (h, s, ..., h v, hR(P), ...)

analytical purposes (GLC, ..) labor safety (safety clothes, exposition, ...) diffusional mass transfer

chemical reactions (selection of co-solvents for biphasic reactions, kinetic expressions, ...)

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www.ddbst.de

Dortmund Data Bank Software Package (DDBSP)

Technische Chemie
DDBSP_w in.cdr; 06.11.2000

DDB - Mixture Data

VLE hE ACT GLE LLE AZD SLE ...

DDB - Pure Component Data Pi s cP crit. Tm hfus ... Prediction Recommended Values

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

Recommended Values
Wilson NRTL UNIQUAC SRK PR ...

Calculation Programs
Phase Equilibria Simulation Programs Flash Points

Parameter Fitting
UNIFAC Mod. UNIFAC (Do) PSRK LIQUAC

Presentation Programs
Diagrams Tables

PCP
experimental correlated predicted

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

predicted (mod. UNIFAC (Do)) system 1-2 1-3 1-4 2-3 2-4 3-4 1-2-3 1-2-4 1-3-4 2-3-4 type of azeotrope homPmax none homPmax homPmax homPmax none none homPmax none none 65.1 0.126 0.441 68.0 54.3 65.3 0.537 0.221 0.545 77.5 0.543 / C y1,az y2,az type of azeotrope homPmax none homPmax homPmax homPmax none none homPmax none none

experimental* / C 77.6 y1,az y2,az

0.543

67.9 53.2 64.8

0.552 0.248 0.553

64.9

0.113

0.462

Residual Curves and Distillation Border Plain of the System Acetone(1) - Chloroform(2) - Methanol(3) - Cyclohexanone(4)
Mod. UNIFAC (Do) P = 1 atm

3
(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
Residue_quat_1e.ppt

stable point saddle point instable point

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Azeotropic and Extractive Distillation

T ech nische Chemie

Azeotropic Distillation

toluene (2) 110.61 C

spezdes2.cdr, 19.07.99

S
S

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

109.98C

1
toluene

A
84.63C

M
pyridine water

Extractive Distillation 12 =
8 8

water (1) 100.00C

95.36C

pyridine (3) 115.23C

cyclohexane benzene

s 1 P1 s 2 P2

cyclohexane in aniline

1
ln i
Mod. UNIFAC (Do) exp. data
8

entrai ner

1
cyclohexane+ benzene

benzene + entrainer

S12 =

1, entrainer 2, entrainer
8

>>1 (<<1)

benzene in aniline

1000 / T[K]

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Selection of Selective Solvents by DDB Access

Technische Chemie

Input: Components Pressure (Temperature) Distillation Process

Examination of the binary VLE behavior

Recommendation of alternative distillation processes in case of: 1. Zeotropy 2. Heteroazeotropy 3. Strong pressure dependence of yaz 4. Zeotropy at low (high) pressure

Search of binary data (azeotropic data, ) for component 1 and 2

Search of ternary data with component 1 and 2 Determination of and T (P ) 12 az az for given P(T)

DDB-MIX azeotropic data (43000 values) (34400 values)

Output: List of suitable solvents including experimental information

Selection criterion fulfilled ?

i ri Typical Result for the Search of Suitable Solvents

i

by DDB Access

Tec hnische Chemie

com ponents to be s eparated : (1) ACE TIC ACID (2) W ATER (1) ACETIC P = 101.32 kPa Tb (1) = 39 1.01 [K] T (2) = 3 73.1 5 [ K] ACID (2) WATER b DDB access azeotropic distillation: one further lis t of sol vents i ntroduci ng o ne furth er binar y az eot rope (wi th press ure maximum) (heterogeneous pressure maximum) azeotrope --- -------- ------- -------- ----------- -------- ------ -------- ----------- ---------- ---- sel ective s olvent (3) typ es o f azeotr opes int rodu ced : Tb (az,bin. )Tb( az,ter.) Tm(3 ) DDB access; P = 101.32 kPa (1)-( 3) (2)-(3) (1)- (2)- (3) [ K] --- -------- ------- -------- ---- -------- -------- ---- --- -------- -------- ---- -------- --- ---- CYC LOPENTAN ONE no ne hetPmax Misgap n.a. 3 67.75 -- 2 22. 50 3-P ENTANONE no ne hetPmax Misgap n.a. 3 55.98 -- 2 34. 15 ETH YL PROPI ONATE no ne hetPmax Misgap n.a. 3 53.15 -1 99. 25 azeotrope introduced: BUT YL ACETA TE no ne hetPmax Misgap none Mis gap 3 63.81 -- 1 99. 70 (2) none - Mis (3) [K] -- solvent (3) PRO PYL ACET ATE no ne hetPmax Misgap gap 3Tb 55.52 1 78. 00 DIP ROPYL ET HER no ne hetPmax Misgap n.a. 3 48.55 -1 47. 05 -----------------------------------DIE THYL ETH ER no ne hetPmax Misgap n.a. 3 07.34 -- 1 56. 85 CYCLOPENTANONE hetPmaxMisgap DIB UTYL ETH ER no ne hetPmax Misgap n.a. 3367.75 66.65 -- 1 75. 30 2-P ENTANONE no ne hetPmax Misgap n.a. 3 56.15 -1 96. 25 3-PENTANONE hetPmaxMisgap 3355.98 DII SOPROPYL ETHER no ne hetPmax Misgap none 36.15 -- 1 86. 35 hetPmaxMisgap ETHYL PROPIONATE ETH YL BUTYL ETHER no ne hetPmax Misgap n.a. 3353.15 49.15 -- 1 49. 15 1,2 -DICHLOR OETHANE no ne hetPmax Misgap none Mis gap 3 44.80 -2 37. 65 hetPmaxMisgap 363.81 BUTYL ACETATE DIC HLOROMET HANE no ne hetPmax Misgap none 3 11.25 -- 1 78. 01 hetPmaxMisgap PROPYL ACETATE no ne hetPmax Misgap ISO PENTYL A CETATE n.a. 3355.52 66.95 -- 1 95. 15 DII SOBUTYL KETONE no ne hetPmax Misgap n.a. 3 70.15 -2 27. 17 hetPmaxMisgap 348.55 DIPROPYL ETHER 2,3 -BUTANED IONE no ne hetPmax Misgap n.a. 3 51.60 -- 2 70. 75 DIETHYL ETHER hetPmaxMisgap MET HYL PROP IONATE no ne hetPmax Misgap n.a. 3307.34 44.75 -- 1 85. 70 BUT YL PROPI ONATE no ne hetPmax Misgap n.a. 3 67.95 -1 83. 65 DIBUTYL ETHER hetPmaxMisgap 366.65 ... .. . ... ... ... . .. ... ... ---- --- --------... ... ------- -------- ---- -------- ---------- --------------- ---- -------- --- ---- -

seloutde.cdr ; 04.05.99