Ammonium acetate in water - an example of phase transitions (dew point and bubble point).
- this example requires the OLI - FactSage link in order to access the Public Databank (Public.ddb) from OLI Systems, Inc.
This example:
- - applies the 'Equilibrium transitions' option in order to obtain both dew point and bubble point in one calculation.
In the [Reactants Window] there are 2 reactants (Inflows):
55.508 H2O + 5 NH4CH3CO2 =
OLI options in effect: - none -
In the [Menu Window] the product T(C) is given the range '0 200' the product P is 1 atm, and the option 'Equilibrium Transitions' is selected. That is, in addition to calculating the equilibrium at both 0 and 200 C, Equilib will also calculate all phase transitions within this composition range.
All data are taken from OLIP (Public.ddb) - the OLI Systems public databank. For this example to work both FactSage and the OLI StreamAnalyzer must be installed on the PC, and the OLIP (Public.ddb) databank must included in the list of databases.
The following shows the 4 pages of results for FactSage (top) and OLI StreamAnalyzer (bottom):
- - Page 1: 0 C - initial temperature
- - Page 2: 102.9 C - bubble point
- - Page 3: 141.51 C - dew point
- - Page 4: 200 C - final temperature
-------------------------------------
Results at 0 C - initial temperature:
OLI options in effect: - none -
-------------------------------------
[FACT Format]
Page 1 [0 C]
55.508 H2O + 5 NH4CH3CO2 =
0.00000 mol ( 0.54512E-02 H2OVAP
+ 0.13059E-04 H3N_NH3VAP
+ 0.21829E-06 C2H4O2_ACETACIDVAP
+ 0.63136E-11 C4H8O4_ACET2VAP)
( 0.00 C, 1 atm, gas_OLI, a=0.54645E-02)
+ 1.0000 mol ( 55.508 H2O
+ 3.0138 C2H7NO2_NH4ACETAQ
+ 1.9833 C2H3O2[-1]_ACETATEION
+ 1.9833 H4N[+1]_NH4ION
+ 0.29215E-02 H3N_NH3AQ
+ 0.29215E-02 C2H4O2_ACETACIDAQ
+ 0.55589E-07 H[+1]_HION
+ 0.38794E-07 HO[-1]_OHION
+ 0.51944E-13 C4H8O4_ACET2AQ)
( 0.00 C, 1 atm, aqu_OLI)
****************************************************************
H G V S Cp
(J) (J) (l) (J/K) (J/K)
****************************************************************
-1.89476E+07 -2.03027E+07 2.40112E+00 4.96113E+03 -3.91934E+03
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[ChemSage Format]
T = 0.00 C
P = 1.00000E+00 atm
V = 2.40112E+00 dm3
STREAM CONSTITUENTS AMOUNT/mol
H2O/aqu_OLI/ 5.5508E+01
C2H7NO2_NH4ACETAQ/aqu_OL/ 5.0000E+00
EQUIL AMOUNT MOLE FRACTION FUGACITY
PHASE: gas_OLI mol atm
H2OVAP 0.0000E+00 9.9757E-01 5.2801E-03
H3N_NH3VAP 0.0000E+00 2.3897E-03 1.2695E-05
C2H4O2_ACETACIDVAP 0.0000E+00 3.9947E-05 2.0494E-07
C4H8O4_ACET2VAP 0.0000E+00 1.1554E-09 5.9274E-12
TOTAL: 0.0000E+00 1.0000E+00 5.4645E-03
PHASE: aqu_OLI mol MOLALITY ACTIVITY
H2O 5.5508E+01 5.5508E+01 8.8127E-01
C2H4O2_ACETACIDAQ 2.9215E-03 2.9215E-03 3.0483E-03
C4H8O4_ACET2AQ 5.1944E-14 5.1944E-14 5.4198E-14
H3N_NH3AQ 2.9215E-03 2.9215E-03 3.0486E-03
C2H7NO2_NH4ACETAQ 3.0138E+00 3.0138E+00 3.1446E+00
HO[-1]_OHION 3.8794E-08 3.8794E-08 2.6806E-08
H[+1]_HION 5.5589E-08 5.5589E-08 3.9552E-08
H4N[+1]_NH4ION 1.9833E+00 1.9833E+00 1.4111E+00
C2H3O2[-1]_ACETATEION 1.9833E+00 1.9833E+00 1.4111E+00
TOTAL: 6.2494E+01 1.0000E+00
********************************************************************
Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL
J.K-1 J J.K-1 J dm3
********************************************************************
-3.91934E+03 -1.89476E+07 4.96113E+03 -2.03027E+07 2.40112E+00
Properties for aqu_OLI:
pH = 7.4028
Total solute molality = 6.9862
Ionic strength = 1.9833
Osmotic coefficient = 1.0042
Debye-Hueckel slope = 0.3767
Density/mol.dm-3 = 47.0247
Absolute viscosity/cP = 3.3717
Diffusivities/m2.sec-1:
H2O 1.9942E-09 C2H4O2_ACETACI 9.9267E-10 C4H8O4_ACET2AQ 8.2153E-11
H3N_NH3AQ 1.6794E-09 C2H7NO2_NH4ACE 9.5532E-10 HO[-1]_OHION 4.3231E-09
H[+1]_HION 9.0349E-09 H4N[+1]_NH4ION 1.7025E-09 C2H3O2[-1]_ACE 9.8669E-10
Mole fraction of system components:
gas_OLI aqu_OLI
H(+1) 6.6693E-01 6.6667E-01
N(-3) 7.9596E-04 2.5442E-02
O(-2) 3.3226E-01 2.8245E-01
ACETATEION 1.3306E-05 2.5442E-02
System density/g.cm-3 = 0.576987
----------------------------------
Results at 102.9 C - bubble point:
OLI options in effect: - none -
----------------------------------
[FACT Format]
Page 2 [102.9 C]
55.508 H2O + 5 NH4CH3CO2 =
0.00000 mol ( 0.98322 H2OVAP
+ 0.16172E-01 H3N_NH3VAP
+ 0.60419E-03 C2H4O2_ACETACIDVAP
+ 0.13466E-05 C4H8O4_ACET2VAP)
(102.90 C, 1 atm, gas_OLI, a= 1.0000)
+ 1.0000 mol ( 55.508 H2O
+ 3.4174 C2H7NO2_NH4ACETAQ
+ 1.5252 H4N[+1]_NH4ION
+ 1.5252 C2H3O2[-1]_ACETATEION
+ 0.57438E-01 H3N_NH3AQ
+ 0.57438E-01 C2H4O2_ACETACIDAQ
+ 0.13255E-05 HO[-1]_OHION
+ 0.11648E-05 H[+1]_HION
+ 0.37631E-09 C4H8O4_ACET2AQ)
(102.90 C, 1 atm, aqu_OLI)
****************************************************************
H G V S Cp
(J) (J) (l) (J/K) (J/K)
****************************************************************
-1.85418E+07 -2.08626E+07 0.00000E+00 6.17139E+03 4.48693E+03
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[ChemSage Format]
*T = 102.90 C
P = 1.00000E+00 atm
V = 0.00000E+00 dm3
STREAM CONSTITUENTS AMOUNT/mol
H2O/aqu_OLI/ 5.5508E+01
C2H7NO2_NH4ACETAQ/aqu_OL/ 5.0000E+00
EQUIL AMOUNT MOLE FRACTION FUGACITY
PHASE: gas_OLI mol atm
H2OVAP 0.0000E+00 9.8322E-01 9.6245E-01
H3N_NH3VAP 0.0000E+00 1.6172E-02 1.5867E-02
C2H4O2_ACETACIDVAP 0.0000E+00 6.0419E-04 5.8417E-04
C4H8O4_ACET2VAP 0.0000E+00 1.3466E-06 1.3020E-06
TOTAL: 0.0000E+00 1.0000E+00 1.0000E+00
PHASE: aqu_OLI mol MOLALITY ACTIVITY
H2O 5.5508E+01 5.5508E+01 8.9076E-01
C2H4O2_ACETACIDAQ 5.7438E-02 5.7439E-02 5.9219E-02
C4H8O4_ACET2AQ 3.7631E-10 3.7631E-10 3.8881E-10
H3N_NH3AQ 5.7438E-02 5.7438E-02 5.9386E-02
C2H7NO2_NH4ACETAQ 3.4174E+00 3.4174E+00 3.5309E+00
HO[-1]_OHION 1.3255E-06 1.3255E-06 7.8113E-07
H[+1]_HION 1.1648E-06 1.1648E-06 6.9974E-07
H4N[+1]_NH4ION 1.5252E+00 1.5252E+00 9.1622E-01
C2H3O2[-1]_ACETATEION 1.5252E+00 1.5252E+00 9.1622E-01
TOTAL: 6.2091E+01 1.0000E+00
********************************************************************
Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL
J.K-1 J J.K-1 J dm3
********************************************************************
4.48693E+03 -1.85418E+07 6.17139E+03 -2.08626E+07 0.00000E+00
Properties for aqu_OLI:
pH = 6.1551
Total solute molality = 6.5827
Ionic strength = 1.5252
Osmotic coefficient = 0.9754
Debye-Hueckel slope = 0.4639
Density/mol.dm-3 = 44.3547
Absolute viscosity/cP = 0.4684
Diffusivities/m2.sec-1:
H2O 1.4980E-08 C2H4O2_ACETACI 8.7146E-09 C4H8O4_ACET2AQ 7.2091E-10
H3N_NH3AQ 1.6574E-08 C2H7NO2_NH4ACE 3.8835E-09 HO[-1]_OHION 2.5420E-08
H[+1]_HION 3.5439E-08 H4N[+1]_NH4ION 1.1990E-08 C2H3O2[-1]_ACE 3.8384E-09
Mole fraction of system components:
gas_OLI aqu_OLI
H(+1) 6.6839E-01 6.6667E-01
N(-3) 5.3628E-03 2.5442E-02
O(-2) 3.2605E-01 2.8245E-01
ACETATEION 2.0125E-04 2.5442E-02
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[OLI Systems Results]
Automatic Chemistry Model
Databanks:
Public
Unit Set: Default
Bubble Point Calculation
Pressure 1.0000 atm
Temperature 102.90 °C
Phase Amounts:
Aqueous 62.091 mol
Vapor 6.0508e-9 mol
Solid 0.0 mol
2nd Liquid 0.0 mol
Aqueous Phase Properties:
pH 6.1550 pH
Ionic Strength 1.5251 mol/kg H2O Water
Density 0.98967 g/ml
Calculation complete.
--------------------------------
Results at 141.51 C - dew point:
OLI options in effect: - none -
--------------------------------
[FACT Format]
Page 3 [141.51 C]
55.508 H2O + 5 NH4CH3CO2 =
64.924 mol ( 0.85497 H2OVAP
+ 0.77013E-01 H3N_NH3VAP
+ 0.59028E-01 C2H4O2_ACETACIDVAP
+ 0.89922E-02 C4H8O4_ACET2VAP)
(141.51 C, 1 atm, gas_OLI)
+ 0.00000 mol ( 0.41157 H2O
+ 0.50321 C2H7NO2_NH4ACETAQ
+ 0.33277E-01 C2H3O2[-1]_ACETATEION
+ 0.33277E-01 H4N[+1]_NH4ION
+ 0.17904E-01 C2H4O2_ACETACIDAQ
+ 0.75691E-03 H3N_NH3AQ
+ 0.66179E-07 H[+1]_HION
+ 0.75420E-08 C4H8O4_ACET2AQ
+ 0.87510E-09 HO[-1]_OHION)
(141.51 C, 1 atm, aqu_OLI, a= 1.0000)
****************************************************************
H G V S Cp
(J) (J) (l) (J/K) (J/K)
****************************************************************
-1.57222E+07 -2.13124E+07 2.19423E+03 1.34814E+04 -9.58756E+02
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[ChemSage Format]
*T = 141.51 C
P = 1.00000E+00 atm
V = 2.19423E+03 dm3
STREAM CONSTITUENTS AMOUNT/mol
H2O/aqu_OLI/ 5.5508E+01
C2H7NO2_NH4ACETAQ/aqu_OL/ 5.0000E+00
EQUIL AMOUNT MOLE FRACTION FUGACITY
PHASE: gas_OLI mol atm
H2OVAP 5.5508E+01 8.5497E-01 8.3851E-01
H3N_NH3VAP 5.0000E+00 7.7013E-02 7.5720E-02
C2H4O2_ACETACIDVAP 3.8324E+00 5.9028E-02 5.7353E-02
C4H8O4_ACET2VAP 5.8381E-01 8.9922E-03 8.7369E-03
TOTAL: 6.4924E+01 1.0000E+00 1.0000E+00
PHASE: aqu_OLI mol MOLALITY ACTIVITY
H2O 0.0000E+00 5.5508E+01 2.3544E-01
C2H4O2_ACETACIDAQ 0.0000E+00 2.4147E+00 2.4257E+00
C4H8O4_ACET2AQ 0.0000E+00 1.0172E-06 1.1198E-06
H3N_NH3AQ 0.0000E+00 1.0208E-01 1.1243E-01
C2H7NO2_NH4ACETAQ 0.0000E+00 6.7868E+01 7.4716E+01
HO[-1]_OHION 0.0000E+00 1.1802E-07 7.5766E-08
H[+1]_HION 0.0000E+00 8.9255E-06 6.0100E-06
H4N[+1]_NH4ION 0.0000E+00 4.4881E+00 3.0220E+00
C2H3O2[-1]_ACETATEION 0.0000E+00 4.4881E+00 3.0220E+00
TOTAL: 0.0000E+00 1.0000E+00
********************************************************************
Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL
J.K-1 J J.K-1 J dm3
********************************************************************
-9.58756E+02 -1.57222E+07 1.34814E+04 -2.13124E+07 2.19423E+03
Properties for aqu_OLI:
pH = 5.2211
Total solute molality = 79.3609
Ionic strength = 4.4881
Osmotic coefficient = 1.0116
Debye-Hueckel slope = 0.5163
Mole fraction of system components:
gas_OLI aqu_OLI
H(+1) 6.6667E-01 6.6539E-01
N(-3) 2.5442E-02 1.1959E-01
O(-2) 2.8245E-01 9.1613E-02
ACETATEION 2.5442E-02 1.2340E-01
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[OLI Systems Results]
Automatic Chemistry Model
Databanks:
Public
Unit Set: Default
Dew Point Calculation
Pressure 1.0000 atm
Temperature 141.55 °C
Phase Amounts:
Aqueous 1.4698e-8 mol
Vapor 64.925 mol
Solid 0.0 mol
2nd Liquid 0.0 mol
Aqueous Phase Properties:
pH 5.2211 pH
Ionic Strength 4.4860 mol/kg H2O Water
Density 0.94691 g/ml
Calculation complete.
----------------------------------------------
FactSage results at 200 C - final temperature:
OLI options in effect: - none -
----------------------------------------------
Page 4 [200 C]
55.508 H2O + 5 NH4CH3CO2 =
64.760 mol ( 0.85713 H2OVAP
+ 0.77208E-01 H3N_NH3VAP
+ 0.54112E-01 C2H4O2_ACETACIDVAP
+ 0.11548E-01 C4H8O4_ACET2VAP)
(200.00 C, 1 atm, gas_OLI)
+ 0.00000 mol ( 0.55917 H2O
+ 0.19019 C2H7NO2_NH4ACETAQ
+ 0.15602 C2H4O2_ACETACIDAQ
+ 0.45860E-01 C2H3O2[-1]_ACETATEION
+ 0.45858E-01 H4N[+1]_NH4ION
+ 0.28976E-02 H3N_NH3AQ
+ 0.18309E-05 H[+1]_HION
+ 0.37545E-07 C4H8O4_ACET2AQ
+ 0.36260E-08 HO[-1]_OHION)
(200.00 C, 1 atm, aqu_OLI, a=0.12711)
****************************************************************
H G V S Cp
(J) (J) (l) (J/K) (J/K)
****************************************************************
-1.57717E+07 -2.20965E+07 2.50289E+03 1.33675E+04 -4.39108E+02
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[ChemSage Format]
T = 200.00 C
P = 1.00000E+00 atm
V = 2.50289E+03 dm3
STREAM CONSTITUENTS AMOUNT/mol
H2O/aqu_OLI/ 5.5508E+01
C2H7NO2_NH4ACETAQ/aqu_OL/ 5.0000E+00
EQUIL AMOUNT MOLE FRACTION FUGACITY
PHASE: gas_OLI mol atm
H2OVAP 5.5508E+01 8.5713E-01 8.4229E-01
H3N_NH3VAP 5.0000E+00 7.7208E-02 7.6017E-02
C2H4O2_ACETACIDVAP 3.5043E+00 5.4112E-02 5.2856E-02
C4H8O4_ACET2VAP 7.4783E-01 1.1548E-02 1.1280E-02
TOTAL: 6.4760E+01 1.0000E+00 1.0000E+00
PHASE: aqu_OLI mol MOLALITY ACTIVITY
H2O 0.0000E+00 5.5508E+01 6.0092E-02
C2H4O2_ACETACIDAQ 0.0000E+00 1.5487E+01 1.4434E+00
C4H8O4_ACET2AQ 0.0000E+00 3.7270E-06 5.2224E-07
H3N_NH3AQ 0.0000E+00 2.8764E-01 4.0225E-02
C2H7NO2_NH4ACETAQ 0.0000E+00 1.8880E+01 2.6456E+00
HO[-1]_OHION 0.0000E+00 3.5995E-07 2.5411E-08
H[+1]_HION 0.0000E+00 1.8175E-04 1.3413E-05
H4N[+1]_NH4ION 0.0000E+00 4.5522E+00 3.3595E-01
C2H3O2[-1]_ACETATEION 0.0000E+00 4.5524E+00 3.3596E-01
TOTAL: 0.0000E+00 1.2711E-01
********************************************************************
Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL
J.K-1 J J.K-1 J dm3
********************************************************************
-4.39108E+02 -1.57717E+07 1.33675E+04 -2.20965E+07 2.50289E+03
Properties for aqu_OLI:
pH = 4.8725
Total solute molality = 43.7604
Ionic strength = 4.5524
Osmotic coefficient = 0.9503
Debye-Hueckel slope = 0.6241
Mole fraction of system components:
gas_OLI aqu_OLI
H(+1) 6.6667E-01 6.5173E-01
N(-3) 2.5442E-02 6.9920E-02
O(-2) 2.8245E-01 1.6362E-01
ACETATEION 2.5442E-02 1.1473E-01