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About Aspen Solubility Modeler What's New in Aspen Solubility Modeler V7.3 What's New in Aspen Solubility Modeler V7.2 What's New in Aspen Solubility Modeler V7.1 Technical Support Using Help Copyright Configuring Excel for Aspen Solubility Modeler Starting Aspen Solubility Modeler Defining a Drug Data Regression Results Solubility Calculations and Analysis Solubility in Solvents Sheet Free Energy of Mixing Sheet Temperature Effect Sheet logP Calculation Sheet High Throughput Prediction Sheet Solubility in Binary Solvents Sheet Solubility in Ternary Solvents Sheet Phase Diagrams for VLE Sheet Phase Diagrams for VLLE Sheet Ternary Phase Diagram Sheet Crystallization Sheet Solvents Excipients Excel Workbooks and Aspen Properties Files Literature
About Aspen Solubility Modeler
Aspen Solubility Modeler allows easy calculation of drug solubility in manycommon solvents and comparison of different solvents by regressing data forvarious electrolyte and non-electrolyte drugs with these solvents using theNRTL-SAC[2,4] and eNRTL-SAC[1,3] property methods in Aspen Properties.
Aspen Solubility Modeler consists of a set of Microsoft Excel spreadsheets andAspen Properties files configured to allow you to quickly and easily calculatethe solubility information you need using the power of the Aspen Propertiesengine.
Each package is a set of Excel spreadsheets and an Aspen Properties filewhich can be used to determine the NRTLSAC/eNRTLSAC parameters for adrug through regression of experimental data and to predict its solubilitybased on these parameters.
Both Aspen Properties (from the Process Modeling (Aspen Plus) module) andAspen Solubility Modeler (from the Process Development module) must beinstalled in order to use Aspen Solubility Modeler. While it is running, AspenSolubility Modeler uses its own license as well as an Aspen Properties license.
SeeAlsoConfiguring Excel for Aspen Solubility ModelerExcel Workbooks and Aspen Properties Files
What's New in Aspen Solubility Modeler V7.3
There are no new features in Aspen Solubility Modeler V7.3.
SeeAlsoWhat's New in Aspen Solubility Modeler V7.2
What's New in Aspen Solubility Modeler V7.2
There are no new features in Aspen Solubility Modeler V7.2.
SeeAlsoWhat's New in Aspen Solubility Modeler V7.1
What's New in Aspen Solubility Modeler V7.1
New features in Aspen Solubility Modeler V7.1 include:
Various packages from previous version merged into a single package toimprove ease of use.High throughput and miscibility calculations merged into a singleworksheet.Solvents and excipients merged into a single list. Solvents and excipientscan now both be selected on any of the worksheets interchangeably.
Technical Support
AspenTech customers with a valid license and software maintenanceagreement can register to access the online AspenTech Support Center at:
http://support.aspentech.com
This Web support site allows you to:
Access current product documentationSearch for tech tips, solutions and frequently asked questions (FAQs)Search for and download application examplesSearch for and download service packs and product updatesSubmit and track technical issuesSend suggestionsReport product defectsReview lists of known deficiencies and defects
Registered users can also subscribe to our Technical Support e-Bulletins.These e-Bulletins are used to alert users to important technical supportinformation such as:
Technical advisoriesProduct updates and releases
Customer support is also available by phone, fax, and email. The most up-to-date contact information is available at the AspenTech Support Center athttp://support.aspentech.com.
Using Help
Here are some tips about using Help in your application.
Opening Help
You have the following options to open the online Help:
From the application window, click the Help menu, and then selectContents and Index.From a dialog box, press F1 or click the Help button for dialog level Help.
Adjusting the Window
You can drag the outside edge of the Help window to adjust the size. Insidethe Help window, you can drag the Table of Contents divider to adjust thesize.
Scrolling through a Topic
When a Help topic extends beyond what you can see in the Help window, youcan use the vertical and horizontal scroll bars to move through the topic.
Hiding the Table of Contents
To hide the Table of Contents, click the Hide button. To view the Tableof Contents, click the Show button.
Finding a Help Topic
In the Table of Contents, you can click one of the following tabs to find aHelp topic:
Contents – A list of the topics included in Help. You can double-click abook icon to open a list of topics. You can click a page icon to open atopic.Index – An alphabetical list of the keywords attached to the topics. Type akeyword to search the list. Double-clicking a keyword takes you to thetopic.Search – A complete list of the words in the Help document.Favorites – A list of the Help topics that you most often reference. Use theAdd button to add the currently displayed topic as a favorite.
Printing a Topic
Click the Print button.Right-click a topic, and then select Print… from the context menu.
Printing all the Topics within a Book
1. Select a topic within the book you want to print, and then click Print button. The Print Topics dialog box is displayed.
2. Select the option for Print the selected heading and all subtopics, andthen click the OK button. All Help topics within the current book areprinted.
Printing all the Topics Linked to the Current Topic
1. Display the topic you want to print.2. Right-click in the topic. A context menu is displayed with Print... as one of
the menu options.3. In the context menu, click Print... The Print dialog box is displayed.4. In the Print dialog box, click the Options tab.5. In the Options tab, select the check box for Print all linked documents,
and then click the Print button. The current topic and all linked topics areprinted.
Linking to a Topic
When a word is linked to a topic, the word appears in blue underlined text.You can click the word to display the related topic.
To go back to the topic you jumped from, click the Back button on theHelp toolbar.
Viewing Topics You Recently Visited
You can use the Back button to move to the previously viewed topic.You can use the Forward button to return to topic that was displayedwhen you clicked the Back button.
Help Graphics that Link to a Topic
If you pass the cursor over a graphic in the Help file, and the cursor changesto a pointing hand icon , then you can click the area to display a Help topicrelated to the graphic.
Copyright
Version: V7.3
March 2011
Copyright © 2008-2011 by Aspen Technology, Inc. All rights reserved.
Aspen Solubility Modeler, Aspen Properties, Aspen Plus, the aspen leaf logoand Plantelligence and Enterprise Optimization are trademarks or registeredtrademarks of Aspen Technology, Inc., Cambridge, MA.
All other brand and product names are trademarks or registered trademarksof their respective companies.
This document is intended as a guide to using AspenTech's software. Thisdocumentation contains AspenTech proprietary and confidential informationand may not be disclosed, used, or copied without the prior consent ofAspenTech or as set forth in the applicable license agreement. Users aresolely responsible for the proper use of the software and the application ofthe results obtained.
Although AspenTech has tested the software and reviewed thedocumentation, the sole warranty for the software may be found in theapplicable license agreement between AspenTech and the user. ASPENTECHMAKES NO WARRANTY OR REPRESENTATION, EITHER EXPRESSED ORIMPLIED, WITH RESPECT TO THIS DOCUMENTATION, ITS QUALITY,PERFORMANCE, MERCHANTABILITY, OR FITNESS FOR A PARTICULARPURPOSE.
Aspen Technology, Inc.200 Wheeler RoadBurlington, MA 01803-5501USA
Phone: (781) 221-6400
Toll-free: (888) 996-7100
URL: http://www.aspentech.com
Configuring Excel for Aspen Solubility Modeler
To configure Excel to use the Aspen Properties add-in, and set the requiredSecurity Level:
1. Start Microsoft Excel from the Start menu. Do not open any existingspreadsheet.
2. In the Excel menu bar, click Tools | Add-Ins.
Note: In Excel 2007, click the Office button in the upper left corner ofthe window:
Then click Excel Options, then Add-Ins. In the Manage field at thebottom of the window, select Excel Add-Ins and click Go.
The Add-Ins window appears.If Aspen Properties appears in the list of Add-Ins and is checked, clickCancel and check which version of Aspen Properties Excel Calculator isinstalled by selecting Aspen | Aspen Properties | About AspenProperties. The version number appears below Aspen Properties ExcelCalculator near the top of the About message that appears.
Note: In Excel 2007, look for this command on the Add-Ins tab of theribbon.
If the version of Aspen Properties Excel Calculator is equal to or newerthan the version of Aspen Solubility Modeler, skip to step 7.If the version of Aspen Properties Excel Calculator is older than theversion of Aspen Solubility Modeler, open Tools | Add-Ins again andclear the checkbox by Aspen Properties. Then close all Excel windowsand restart this procedure at step 1.
If Aspen Properties appears in the list of Add-Ins and is not checked, orit does not appear in the list of Add-Ins at all, continue with step 3.
3. In the Add-Ins window, click Browse.4. Navigate to the Aspen Properties <version>\Engine\xeq folder and
select AspenProperties.xla. Click OK. Aspen Properties should be addedto the Add-Ins list, with the box next to it checked.
Note: If a previous version of Aspen Properties had been installed inExcel but was uninstalled, Excel will prompt you to overwrite the Add-Inentry with the new one you selected: A file named'<path>\Engine\xeq\Aspen Properties.xla' already exists in this
location. Do you want to replace it?Click Yes. The message seems to indicate Excel is replacing the .xla fileyou just selected, but actually it is just replacing the entry in the Add-Ins list.
5. Click OK to close the Add-Ins window. The Aspen menu should be addedto the Excel menu bar, with Aspen Properties under it.
Note: In Excel 2007, the menu appears on the Add-ins tab of theribbon.
6. Close all Excel windows, then restart Excel from the Start menu.7. In Excel 2007 only, click the Office button, then Excel Options, then
Trust Center, then Trust Center Settings. In Excel 2010 only, click File| Options | Trust Center | Trust Center Settings. The Trust Centerwindow appears.
8. In Excel 2010 only, click Trusted Locations. If the AspenTech folder isnot already listed, click Add new location. Browse and select theAspenTech folder (typically C:\Program Files\AspenTech orC:\Program Files (x86)\AspenTech) and check Subfolders of thislocation are also trusted. Then click OK.
9. In Excel 2010 only, click Add-ins. Set the options as follows:
10. In Excel 2007 or 2010 only, click ActiveX Settings and specify thesettings as shown:
8. In Excel 2007 or 2010 only, click Macro Settings and specify the settingsas shown:
9. In Excel 2010 only, click External Content and specify the settings asshown:
10. Then click OK twice and then close all Excel windows and restart Excel.11. In the Aspen menu, select Aspen Properties | User Options. Check the
box Suppress messages related to invalid input. Click OK.12. When Excel asks whether you want to make these your default settings,
click Yes.
Starting Aspen Solubility Modeler
Once you have configured Aspen Solubility Modeler, follow these steps tostart it:
1. On the desktop, click Start | Programs | AspenTech | ProcessDevelopment <version> | Aspen Solubility Modeler. The AspenSolubility Modeler <version> folder opens. The NRTL-SAC folder containsthe Microsoft Excel and Aspen Properties files used with Aspen SolubilityModeler.
2. Open either of the Excel files, as appropriate for your task.
The Security Warning window appears.
2. Click Enable Macros to enable Aspen Solubility Modeler to run.3. If this message appears:
Click Don't Update. This message is not related to Aspen SolubilityModeler.
4. Some of the workbooks use ActiveX controls to perform special calculationssuch as property analysis and phase diagrams. If this window appears:
Click Yes to enable the ActiveX controls supplied with Aspen SolubilityModeler.
5. If this dialog box appears:
Click Continue.6. When updating an existing file from a previous version, if the file is not
updating its content and this message appears, clicking Enable Contentmay help.
7. When the network or local computer is slow, it may take up to a fewminutes to check out the license or initialize ActiveX controls. During thistime, the following message may appear once or several times:
Click OK as many times as necessary until the Excel workbook fullyinitializes.
Defining a Drug
Define a drug using the Regression.xls workbook of Aspen SolubilityModeler. Select either Pure Solvents or Binary Solvents on the initial screento access the appropriate worksheet. The worksheets are similar, and theyallow you to begin using Aspen Solubility Modeler by defining a drug. Followthese steps to define the drug:
1. Open the Aspen Properties file NRTL-SAC_130_Solvents_43_Excipients.aprbkp to establish the link betweenthe Excel interface and Aspen Properties. To do so, click Execute Step 1,and then browse to the location where the Aspen Properties files for AspenSolubility Modeler are found.
2. Enter the molecular weight (MW), the Melting Point temperature, andeither the Enthalpy of Fusion or Entropy of Fusion for the drugcomponent. Among these, the molecular weight is the most important andshould be input accurately. However, if you know the values of the meltingpoint temperature and the entropy/enthalpy of fusion for the drug, youshould overwrite the values of them.
Note: Only one of entropy and enthalpy of fusion can be entered. If thevalue of entropy is entered, the value of enthalpy will be calculatedautomatically and vice versa.
When this is done, click Execute Step 2.3. Enter the parameters for NRTLSAC (X, Y-, Y+, and Z), and when
appropriate, the salt precipitation equilibrium constants Ksp A, Ksp B, andKsp C.
If you do not know these parameters, enter estimates. You will be able toperform data regression to get better values. If you know all theparameters, you can enter them and skip the data regression, and clickExecute Step 3 to generate results.
4. At the top of the Step 4 section, you can choose whether to REGRESS orEXCLUDE each parameter. Values entered in step 3 will be used forexcluded parameters.
Then enter solubility data. The minimum number of solubility data pointsrecommended is the number of parameters being regressed, but you mayenter more, up to the limit of the rows in this section of the spreadsheet(30 for pure solvents and 40 for binary solvents). You can enter thestandard deviation for each data point as well as indicate whether toinclude it in the regression.
The standard deviation is entered as a number representing a percentage.Typical values are 5 to 20 percent depending on the quality of themeasurement apparatus and the experience of the experimentalists.Standard deviations from high throughput experiments can be higher, 20to 50 percent, and for sparingly soluble drugs, the standard deviation canbe 100 percent or more.When you complete entering this data, click Execute Step 4 to run thedata regression. When running a Pure Solvent System analysis, pleaseensure that the PURE case is selected. When running a Binary SolventSystem analysis, please ensure the BINARY case is selected.When the regression completes, the final values for model parameters andequilibrium constants appear in the Data Regression Results section tothe right.
SeeAlsoStarting Aspen Solubility ModelerData Regression Results
Data Regression Results
Several different items are reported in the data regression results:
Temp (Est.), Solubility (Est.), Est./Exp.: This shows the temperature andsolubility from the regressed model parameters for each solvent or solventpair for which data was entered.
Parameter Value and Std-Dev: For each regressed parameter, the regressedvalue and its standard deviation are reported. For excluded parameters, theentered value is shown with 0 standard deviation.
SSQ: Weighted sum of squares error, defined as:
Where:
ZM = Measured (experimental) valueZ = Calculated value
s = Standard deviation
w = Weighting factor for a data groupl = Data group number in the regression caseg = Total number of data groups usedi = Data point number within a data groupk = Total number of points in a data groupj = Measured variable for a data point (such as temperature, pressure, ormole fraction)m = Number of measured variables for a data point
R^2: R-Squared error, defined as:
R^2 = 1 - SSe/SSt
Where:
SSe = the sum of the squared error = ∑(model - data)2SSt = the total sum of squares = ∑(data - average(data))2model = solubility values predicted by NRTLSAC or eNRTLSACdata = experimental solubility data
RMSE: Root-mean-square error, defined as:
Where:
n = number of data pointsxcal = calculated dataxexp = experimental data
Solubility Calculations and Analysis
Once you complete the data regression and obtain the model parameters andequilibrium constants for a drug, you can perform drug solubility calculationsand analysis with the Calculation.xls workbook of Aspen Solubility Modeler.You should use the same Aspen Properties file as you used when defining thedrug.
The specific calculations and analyses available in Aspen Solubility Modelerare:
Solubility in SolventsFree Energy of MixingTemperature EffectlogP CalculationHigh Throughput PredictionSolubility in Binary SolventsSolubility in Ternary SolventsPhase Diagrams for VLEPhase Diagrams for VLLETernary Phase DiagramCrystallization
After you select one of these calculation types, its worksheet becomesavailable. Also, the Solvent List sheet displays the lists of solvents andexcipients. Where the worksheets allow you to select solvent names, allsolvents and excipients can be selected.
SeeAlsoStarting Aspen Solubility Modeler
Solubility in Solvents Sheet
This worksheet allows you to predict the drug solubility data in four solventsand to compare the predicted solubility with experimental data. Thenecessary input data are shown in the table below. In the Excel file, theserequired input fields are highlighted with yellow.
Input Data of Solubility in Solvents Sheet
Cell InputC2 Temperature
C3 Pressure
B6 Solvent Name
B7 Solvent Name
B8 Solvent Name
B9 Solvent Name
J6 Experimental Solubility
J7 Experimental Solubility
J8 Experimental Solubility
J9 Experimental Solubility
In this workbook, the plot shows the experimental solubility data vs.calculated solubility data, which can be updated automatically after thecalculation. Note that the scale of the axes will be updated automaticallyaccording to the calculated solubility data.
Free Energy of Mixing Sheet
This worksheet allows you to calculate the Gibbs free energy of mixingbetween the drug and a solvent. The necessary input data are shown in thetable below. In the Excel file, these required input fields are highlighted withyellow.
Input Data of Free Energy of Mixing Sheet Sheet
Cell InputB2 Solvent name
B10 Temperature
B15 Pressure
An example of the Gibbs free energy of mixing diagram is shown below.
Temperature Effect Sheet
This worksheet allows you to evaluate the temperature effect on drugsolubility. The necessary input data are shown in the table below. In theExcel file, these required input fields are highlighted with yellow.
Input Data of Temperature Effect Sheet
Cell InputB4 Solvent name
B6 Pressure
B7 Minimum Temperature
B8 Maximum Temperature
Solubility data at different temperatures are plotted automatically as shownbelow.
logP Calculation Sheet
This worksheet allows you to do logP calculation for two liquid phases. Thenecessary input data are shown in the table below. In the Excel file, theserequired input fields are highlighted with yellow.
Input Data of logP Calculation Sheet
Cell InputC2 Temperature
C3 Pressure
A7 Solvent name
A8 Weight
B7 Solvent name
B8 Weight
C8 Weight
High Throughput Prediction Sheet
This worksheet allows you to do a high throughput solubility prediction. Up to45 binary solvent pairs can be evaluated at one time. You can select 10solvents from the 130 solvents to do virtual experiments. The necessaryinput data are shown in the table below. In the Excel file, these requiredinput fields are highlighted with yellow.
Input Data of High Throughput Prediction Sheet
Cell InputB1 Temperature
B2 Pressure
A4 Weight ratio
A8 Solvent name
A9 Solvent name
A10 Solvent name
A11 Solvent name
A12 Solvent name
A13 Solvent name
A14 Solvent name
A15 Solvent name
A16 Solvent name
A17 Solvent name
Since the calculation is heavy within this worksheet, it takes time for thecalculation to be done. When the calculation is done, all the solubility data inthe table will be updated. These solubility data are the maximum solubilitydata of the drug in the binary solvent pairs among different solvent ratios.Once certain maximum solubility data cell is selected, the solvent ratio atwhich the maximum solubility is reached will be displayed in Cell F4. Thesolubility numbers are printed in Green or Red. Green means that under themaximum solubility condition, the 2 solvents are miscible. Red means theyare immiscible.
Solubility in Binary Solvents Sheet
This worksheet enables you to calculate drug solubility in binary solventswith different solvent ratios and to draw a ternary phase diagram for theresults. Note that the two solvents are assumed to be miscible here. Thenecessary input data are shown in the table below. In the Excel file, theserequired input fields are highlighted with yellow.
Input Data of Solubility in Binary Solvents Sheet
Cell InputB4 Solvent name
C4 Solvent name
B7 Pressure
B8 Temperature
The diagram below shows a ternary plot of the solubility curves.
Solubility in Ternary Solvents Sheet
This worksheet enables you to calculate drug solubility in ternary solventswith different solvent compositions and to plot the results into a trianglediagram. Note that the three solvents are assumed to be miscible here. Thenecessary input data are shown in the table below. In the Excel file, theserequired input fields are highlighted with yellow.
Input Data of Solubility in Ternary Solvents Sheet
Cell InputB4 Solvent name
C4 Solvent name
D4 Solvent name
B7 Pressure
B8 Temperature
You should define five solubility value ranges as VeryLow, Low, Medium,High and VeryHigh according to the solubility calculation results.
Click Draw Quaternary Phase Diagram to see the magnitudes of solubilityin different compositions of solvents marked with different predefined colors.
Phase Diagrams for VLE Sheet
This worksheet enables you to draw VLE phase diagrams for binary systems,which include both Drug-Solvent and Solvent-Solvent systems. These phasediagrams include the T-xy diagram, P-xy diagram, Gamma diagram atconstant pressure or at constant temperature, KVL diagram at constantpressure or at constant temperature and, y-x diagram at constant pressureor constant temperature. The necessary input data are shown in the tablebelow. In the Excel file, these required input fields are highlighted withyellow.
Input Data of Phase Diagrams for VLE Sheet
Cell InputD5 Component name
D7 Component name
D9 Pressure
D11 Temperature
The diagram below shows a T-xy diagram generated for VLE.
Phase Diagrams for VLLE Sheet
This worksheet enables you to draw VLLE phase diagrams for binary systems,which include both Drug-Solvent and Solvent-Solvent systems. These phasediagrams include the T-xy diagram, P-xy diagram, and y-x diagram atconstant pressure or constant temperature. The necessary input data areshown in the table below. In the Excel file, these required input fields arehighlighted with yellow.
Input Data of Phase Diagrams for VLLE Sheet
Cell InputD5 Component name
D7 Component name
D9 Pressure
D11 Temperature
The diagram below shows a T-xy phase diagram generated for VLLE.
Ternary Phase Diagram Sheet
This worksheet enables you to calculate the LLE of a ternary system and todraw a ternary phase diagram. The ternary systems include not only Drug-Solvent-Solvent systems but also Solvent-Solvent-Solvent systems. Thenecessary input data are shown in the table below. In the Excel file, theserequired input fields are highlighted with yellow.
Input Data of Ternary Phase Diagram Sheet
Cell InputB3 Component name
C3 Component name
D3 Component name
B6 Pressure
B7 Temperature
B9 Grid Density
In this worksheet, the tie lines of the LLE phase diagram are drawn. Thelarger the grid density is set, the more tie lines are drawn. Note that largergrid densities cause more calculation time.
Crystallization Sheet
This worksheet provides a very simple crystallization mode, which enablesyou to simulate the crystallization process using antisolvents. The necessaryinput data are shown in the table below. In the Excel file, these requiredinput fields are highlighted with yellow.
Input Data of Crystallization Sheet
Cell InputB5 Initial temperature
B6 Pressure
B7 Solute base (Weight)
B8 Solvent ratio
B9 Maximum antisolvent ratio
B10 Solvent name
B11 Antisolvent name
B19 Crystallization temperature
In this worksheet, the drug precipitation curve is automatically plotted forcertain crystallization process as shown in the diagram below. Please notethat the solubility in binary solvents is also calculated and plotted for yourreference.
Solvents
Aspen Solubility Modeler comes configured with the following 130 solvents.You cannot add more solvents.
Component ID Component name Formula CAS No11DICLC2 1,1-DICHLOROETHANE C2H4CL2-1 75-34-3
12CLC2E CIS-1,2-DICHLOROETHYLENE C2H2CL2-D2 156-59-2
12DICLC2 1,2-DICHLOROETHANE C2H4CL2-2 107-06-2
12DIMEC2 1,2-DIMETHOXYETHANE C4H10O2 110-71-4
12-NH2C2 ETHYLENEDIAMINE C2H8N2 107-15-3
12PRDIOL PROPANEDIOL-1,2 C3H8O2-2 57-55-6
1CLC4 1-CHLOROBUTANE C4H9CL-1 109-69-3
1-PEN-OL 1-PENTANOL C5H12O-1 71-41-0
2-AMETOH MONOETHANOLAMINE C2H7NO 141-43-5
2EH 2-ETHYLHEXANOL C8H18O-3 104-76-7
2ETHOXYE 2-ETHOXYETHANOL C4H10O2-D4 110-80-5
2-M-BUOH 2-METHYL-2-BUTANOL C5H12O-4 75-85-4
2METHOET 2-METHOXYETHANOL C3H8O2 109-86-4
2MTHF 2-METHYL-TETRAHYDROFURAN C5H10O-5 96-47-9
2-PEN-OL 2-PENTANOL C5H12O-D3 6032-29-7
3BUAMINE TRIBUTYLAMINE C12H27N 102-82-9
3ETAMINE TRIETHYLAMINE C6H15N-2 121-44-8
3-M-BUOH 3-METHYL-1-BUTANOL C5H12O-3 123-51-3
3-PEN-OL 3-PENTANOL C5H12O-D4 584-02-1
ACEANHYD ACETIC-ANHYDRIDE C4H6O3 108-24-7
ACETACID ACETIC-ACID C2H4O2-1 64-19-7
ACETONE ACETONE C3H6O-1 67-64-1
ACETONIT ACETONITRILE C2H3N 75-05-8
ANILINE ANILINE C6H7N-1 62-53-3
ANISOLE METHYL-PHENYL-ETHER C7H8O-1 100-66-3
BENZENE BENZENE C6H6 71-43-2
BENZYLOH BENZYL-ALCOHOL C7H8O-2 100-51-6
BRBENZ BROMOBENZENE C6H5BR 108-86-1
BUNITRIL BUTYRONITRILE C4H7N 109-74-0
BUTYLACE N-BUTYL-ACETATE C6H12O2-1 123-86-4
BZNITRIL BENZONITRILE C7H5N 100-47-0
CCL4 CARBON-TETRACHLORIDE CCL4 56-23-5
CHCL3 CHLOROFORM CHCL3 67-66-3
CHEXANE CYCLOHEXANE C6H12-1 110-82-7
CHEXANOL CYCLOHEXANOL C6H12O-1 108-93-0
CHEXANON CYCLOHEXANONE C6H10O 108-94-1
CLBENZEN CHLOROBENZENE C6H5CL 108-90-7
CS2 CARBON-DISULFIDE CS2 75-15-0
CUMENE ISOPROPYLBENZENE C9H12-2 98-82-8
DBETHER BUTYL-ETHER C8H18O-4 142-96-1
DECALIN CIS-DECALIN C10H18-1 493-01-6
DEETHER DIETHYL-ETHER C4H10O-5 60-29-7
DEOXME ETHYLAL C5H12O2-D4 462-95-3
DIACE-OH DIACETONE-ALCOHOL C6H12O2-D3 123-42-2
DIBK DIISOBUTYL-KETONE C9H18O-D1 108-83-8
DICHMETH DICHLOROMETHANE CH2CL2 75-09-2
DICLBENZ O-DICHLOROBENZENE C6H4CL2-1 95-50-1
DICLC2E 1,1-DICHLOROETHYLENE C2H2CL2-D1 75-35-4
DI-EG DIETHYLENE-GLYCOL C4H10O3 111-46-6
DIEK DIETHYL-KETONE C5H10O-4 96-22-0
DIETHCAR DIETHYL-CARBONATE C5H10O3-D1 105-58-8
DIETHLAM DIETHYL-AMINE C4H11N-3 109-89-7
DIGLYME DIETHYLENE-GLYCOL-DIMETHYL-ETHER C6H14O3-D1 111-96-6
DIMBENZ P-XYLENE C8H10-3 106-42-3
DIMBK 3,3-DIMETHYL-2-BUTANONE C6H12O-E3 75-97-8
DIME DIMETHYL-ETHER C2H6O-1 115-10-6
DIOXANE 1,4-DIOXANE C4H8O2-2 123-91-1
DIPE DIISOPROPYL-ETHER C6H14O-3 108-20-3
DIPK DIISOPROPYL-KETONE C7H14O 565-80-0
DMA N,N-DIMETHYLACETAMIDE C4H9NO-D0 127-19-5
DMF N,N-DIMETHYLFORMAMIDE C3H7NO 68-12-2
DMSO DIMETHYL-SULFOXIDE C2H6OS 67-68-5
DPE DI-N-PROPYL-ETHER C6H14O-D1 111-43-3
EG ETHYLENE-GLYCOL C2H6O2 107-21-1
EGLYDAC ETHYLENE-GLYCOL-DIACETATE C6H10O4-D3 111-55-7
EPE ETHYL-PROPYL-ETHER C5H12O-6 628-32-0
ETHANOL ETHANOL C2H6O-2 64-17-5
ETHYBENZ ETHYLBENZENE C8H10-4 100-41-4
ETHYLACE ETHYL-ACETATE C4H8O2-3 141-78-6
ETHYLFOR ETHYL-FORMATE C3H6O2-2 109-94-4
FBENZEN FLUOROBENZENE C6H5F 462-06-6
FORMACID FORMIC-ACID CH2O2 64-18-6
FORMAMID FORMAMIDE CH3NO 75-12-7
HEPTANE N-HEPTANE C7H16-1 142-82-5
HEXANE N-HEXANE C6H14-1 110-54-3
IAMYLAC ISOPENTYL-ACETATE C7H14O2-D4 123-92-2
IBA ISOBUTANOL C4H10O-3 78-83-1
IBENZEN IODOBENZENE C6H5I 591-50-4
IBUTYACE ISOBUTYL-ACETATE C6H12O2-2 110-19-0
IPA ISOPROPYL-ALCOHOL C3H8O-2 67-63-0
IPROPACE ISOPROPYL-ACETATE C5H10O2-D2 108-21-4
ISOHEXAN 2-METHYL-PENTANE C6H14-2 107-83-5
ISOOCTAN 2,2,4-TRIMETHYLPENTANE C8H18-13 540-84-1
MBK 2-HEXANONE C6H12O-D3 591-78-6M-CHEXAN METHYLCYCLOHEXANE C7H14-6 108-87-2
MEK METHYL-ETHYL-KETONE C4H8O-3 78-93-3
METHANOL METHANOL CH4O 67-56-1
METHYACE METHYL-ACETATE C3H6O2-3 79-20-9
MIBK METHYL-ISOBUTYL-KETONE C6H12O-2 108-10-1
MIPK METHYL-ISOPROPYL-KETONE C5H10O-3 563-80-4
MORPHOL MORPHOLINE C4H9NO 110-91-8
MPE METHYL-N-PROPYL-ETHER C4H10O-D2 557-17-5
MPHK METHYL-PHENYL-KETONE C8H8O 98-86-2
MPK METHYL-N-PROPYL-KETONE C5H10O-2 107-87-9
MTBE METHYL-TERT-BUTYL-ETHER C5H12O-D2 1634-04-4
NBA N-BUTANOL C4H10O-1 71-36-3
NITROBEN NITROBENZENE C6H5NO2 98-95-3
NITROMET NITROMETHANE CH3NO2 75-52-5
NMA N-METHYLACETAMIDE C3H7NO-D1 79-16-3
NMF N-METHYLFORMAMIDE C2H5NO-D2 123-39-7
NMP N-METHYL-2-PYRROLIDONE C5H9NO-D2 872-50-4
NONANE N-NONANE C9H20-1 111-84-2
NPA 1-PROPANOL C3H8O-1 71-23-8
OCTANE N-OCTANE C8H18-1 111-65-9
OCTANOL 1-OCTANOL C8H18O-1 111-87-5
PENTANE N-PENTANE C5H12-1 109-66-0
PIPERIDI PIPERIDINE C5H11N 110-89-4
PRNITRIL PROPIONITRILE C3H5N 107-12-0
PROPACID PROPIONIC-ACID C3H6O2-1 79-09-4
PROPCARB PROPYLENE-CARBONATE C4H6O3-D1 108-32-7
PROPLACE N-PROPYL-ACETATE C5H10O2-3 109-60-4
PYAC N-PENTYL-ACETATE C7H14O2-D5 628-63-7
PYRIDINE PYRIDINE C5H5N 110-86-1
QUINOLIN QUINOLINE C9H7N-D2 91-22-5
SBA 2-BUTANOL C4H10O-2 78-92-2
SULFOLAN SULFOLANE C4H8O2S 126-33-0
TAMYLME METHYL-TERT-PENTYL-ETHER C6H14O-E2 994-05-8
TBA TERT-BUTYL-ALCOHOL C4H10O-4 75-65-0
TBAC TERT-BUTYL-ACETATE C6H12O2 540-88-5
TETRA-EG TETRAETHYLENE-GLYCOL C8H18O5 112-60-7
TETRALIN 1,2,3,4-TETRAHYDRONAPHTHALENE C10H12 119-64-2
TETRCLET TETRACHLOROETHYLENE C2CL4 127-18-4
THF TETRAHYDROFURAN C4H8O-4 109-99-9
TOLUENE TOLUENE C7H8 108-88-3
TRICLC2 1,1,1-TRICHLOROETHANE C2H3CL3-D0 71-55-6
TRICLC2E TRICHLOROETHYLENE C2HCL3 79-01-6
TRI-EG TRIETHYLENE-GLYCOL C6H14O4 112-27-6
TRIMBENZ 1,3,5-TRIMETHYLBENZENE C9H12-8 108-67-8
WATER WATER H2O 7732-18-5XYLENE M-XYLENE C8H10-2 108-38-3
Excipients
Aspen Solubility Modeler comes configured to use the following 43 excipients.You cannot add more excipients.
Component ID Component name Formula CAS NoGLYCEROL GLYCEROL C3H8O3 56-81-5
PEG200 TETRAETHYLENE-GLYCOL C8H18O5 112-60-7
OLEICACD OLEIC-ACID C18H34O2 112-80-1
LNLCACD LINOLEIC-ACID C18H32O2 60-33-3
LINLNCAC LINOLENIC-ACID C18H30O2 463-40-1
STRCACD STEARIC-ACID C18H36O2 57-11-4
CPROCACD N-HEXANOIC-ACID C6H12O2-D5 142-62-1
CPRLCACD N-OCTANOIC-ACID C8H16O2-D3 124-07-2
CPRICACD N-DECANOIC-ACID C10H20O2-D1
334-48-5
LRCACD N-DODECANOIC-ACID C12H24O2 143-07-7
MRSTCACD N-TETRADECANOIC-ACID C14H28O2 544-63-8
PLMTCACD N-HEXADECANOIC-ACID C16H32O2 57-10-3
PLRLOLQ POLYGLYCERYL OLEATE C45H84O9 —
PECEOL MONOOLEIN C21H40O4 111-03-5
THP 2-2-ETHOXYETHOXY-ETHANOL
C6H14O3-D3 111-90-0
CTYLALCH 1-HEXADECANOL C16H34O 36653-82-4
TRFLRTLN BENZOTRIFLUORIDE C7H5F3 98-08-8
SORBITOL SORBITOL C6H14O6 50-70-4
CITRCACD CITRIC-ACID C6H8O7 77-92-9
RCNLCACD RICINOLEIC ACID C18H34O3 141-22-0
SOYBNOIL SOYBEAN OIL Mixture —
CTNSDOIL COTTONSEED OIL Mixture —
SESAMOIL SESAME OIL Mixture —
OLIVEOIL SUPER REFINED OLIVE OIL Mixture —
CASTROIL CASTOR OIL Mixture —
MGLYL810 MIGLYOL 810/812 Mixture —
MGLYL818 MIGLYOL 818 Mixture —
MGLYL829 MIGLYOL 829 Mixture —
MGLYL840 MIGLYOL 840 Mixture —
CAPTX355 CAPTEX 355 Mixture —
IMWTR742 IMWITOR 742 Mixture —
CP-GMS50 CAPMUL GMS-50 C21H42O4 123-94-4
PGMC CAPRYOL PGMC C19H36O4 7384-98-7
CPRYL90 CAPRYOL 90 C11H22O3 68332-79-6
LRGLYC90 LAUROGLYCOL 90 C15H30O3 142-55-2
LRGLYFCC LAUROGLYCOL FCC C27H52O4 22788-19-8
MAISINE MAISINE 35-1 C21H38O4 26545-74-4
LBRFCPG LABRAFAC PG Mixture —
LBRFCCC LABRAFAC CC Mixture —
TWEEN80 TWEEN 80 C64H124O26 9005-65-6
CYCLDXT1 ALPHA-CYCLODEXTRIN C36H60O30 10016-20-3
CYCLDXT2 BETA-CYCLODEXTRIN C42H70O35 68168-23-0
CYCLDXT3 GAMA-CYCLODEXTRIN C48H80O40 17465-86-0
Excel Workbooks and Aspen Properties Files
Calculation.xls: Main Excel file for performing solubility calculations
Regression.xls: Main Excel file for regressing model parameters
NRTL-SAC_130_Solvents_43_Excipients.aprbkp: Aspen Properties fileused by Aspen Solubility Modeler.
Literature
Aspen Solubility Modeler is based in part on concepts presented in thefollowing papers:
1. Chau-Chyun Chen, Costas P. Bokis, and Paul Mathias. "ThermodynamicsSegment-based excess Gibbs energy model for aqueous organicelectrolytes", AICHE Journal, 47(11), 2593-2602 (2004).
2. Chau-Chyun Chen and Yuhua Song. "Solubility Modeling with a NonrandomTwo-Liquid Segment Activity Coefficient Model", Ind. Eng. Chem. Res., 43,8354-8362 (2004).
3. Chau-Chyun Chen and Yuhua Song. "Extension of Nonrandom Two-LiquidSegment Activity Coefficient Model for Electrolytes," Ind. Eng. Chem. Res.,44, 8909 (2005).
4. Chau-Chyun Chen and Peter A. Crafts. "Correlation and Prediction of DrugMolecule Solubility in Mixed Solvent Systems with the Nonrandom Two-Liquid Segment Activity Coefficient (NRTL-SAC) Model," Ind. Eng. Chem.Res., 45, 4816-4824 (2006).
