Aspen Solu Bility Modeler [PDF]

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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 many common solvents and comparison of different solvents by regressing data for various electrolyte and non-electrolyte drugs with these solvents using the NRTL-SAC[2,4] and eNRTL-SAC[1,3] property methods in Aspen Properties. Aspen Solubility Modeler consists of a set of Microsoft Excel spreadsheets and Aspen Properties files configured to allow you to quickly and easily calculate the solubility information you need using the power of the Aspen Properties engine. Each package is a set of Excel spreadsheets and an Aspen Properties file which can be used to determine the NRTLSAC/eNRTLSAC parameters for a drug through regression of experimental data and to predict its solubility based on these parameters. Both Aspen Properties (from the Process Modeling (Aspen Plus) module) and Aspen Solubility Modeler (from the Process Development module) must be installed in order to use Aspen Solubility Modeler. While it is running, Aspen Solubility Modeler uses its own license as well as an Aspen Properties license. See Also Configuring Excel for Aspen Solubility Modeler Excel 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. See Also What'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. See Also What'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 to improve ease of use. High throughput and miscibility calculations merged into a single worksheet. Solvents and excipients merged into a single list. Solvents and excipients can now both be selected on any of the worksheets interchangeably.



Technical Support AspenTech customers with a valid license and software maintenance agreement can register to access the online AspenTech Support Center at: http://support.aspentech.com This Web support site allows you to: Access current product documentation Search for tech tips, solutions and frequently asked questions (FAQs) Search for and download application examples Search for and download service packs and product updates Submit and track technical issues Send suggestions Report product defects Review 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 support information such as: Technical advisories Product updates and releases Customer support is also available by phone, fax, and email. The most up-todate contact information is available at the AspenTech Support Center at http://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 select Contents 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. Inside the Help window, you can drag the Table of Contents divider to adjust the size. Scrolling through a Topic When a Help topic extends beyond what you can see in the Help window, you can 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 of Contents, click the Show button.



button. To view the Table



Finding a Help Topic In the Table of Contents, you can click one of the following tabs to find a Help topic: Contents – A list of the topics included in Help. You can double-click a book icon to open a list of topics. You can click a page icon to open a topic. Index – An alphabetical list of the keywords attached to the topics. Type a keyword to search the list. Double-clicking a keyword takes you to the topic. Search – A complete list of the words in the Help document. Favorites – A list of the Help topics that you most often reference. Use the Add 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, and then click the OK button. All Help topics within the current book are printed. 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 are printed. 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 Help toolbar.



button on the



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 displayed when 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 changes to a pointing hand icon , then you can click the area to display a Help topic related 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 logo and Plantelligence and Enterprise Optimization are trademarks or registered trademarks of Aspen Technology, Inc., Cambridge, MA. All other brand and product names are trademarks or registered trademarks of their respective companies. This document is intended as a guide to using AspenTech's software. This documentation contains AspenTech proprietary and confidential information and may not be disclosed, used, or copied without the prior consent of AspenTech or as set forth in the applicable license agreement. Users are solely responsible for the proper use of the software and the application of the results obtained. Although AspenTech has tested the software and reviewed the documentation, the sole warranty for the software may be found in the applicable license agreement between AspenTech and the user. ASPENTECH MAKES NO WARRANTY OR REPRESENTATION, EITHER EXPRESSED OR IMPLIED, WITH RESPECT TO THIS DOCUMENTATION, ITS QUALITY, PERFORMANCE, MERCHANTABILITY, OR FITNESS FOR A PARTICULAR PURPOSE. Aspen Technology, Inc. 200 Wheeler Road Burlington, MA 01803-5501 USA 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 required Security Level: 1. Start Microsoft Excel from the Start menu. Do not open any existing spreadsheet. 2. In the Excel menu bar, click Tools | Add-Ins. Note: In Excel 2007, click the Office button in the upper left corner of the window:



Then click Excel Options, then Add-Ins. In the Manage field at the bottom 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, click Cancel and check which version of Aspen Properties Excel Calculator is installed by selecting Aspen | Aspen Properties | About Aspen Properties. The version number appears below Aspen Properties Excel Calculator near the top of the About message that appears. Note: In Excel 2007, look for this command on the Add-Ins tab of the ribbon. If the version of Aspen Properties Excel Calculator is equal to or newer than the version of Aspen Solubility Modeler, skip to step 7. If the version of Aspen Properties Excel Calculator is older than the version of Aspen Solubility Modeler, open Tools | Add-Ins again and clear the checkbox by Aspen Properties. Then close all Excel windows and restart this procedure at step 1. If Aspen Properties appears in the list of Add-Ins and is not checked, or it 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 \Engine\xeq folder and select AspenProperties.xla. Click OK. Aspen Properties should be added to the Add-Ins list, with the box next to it checked. Note: If a previous version of Aspen Properties had been installed in Excel but was uninstalled, Excel will prompt you to overwrite the Add-In entry with the new one you selected: A file named '\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 file you just selected, but actually it is just replacing the entry in the AddIns list. 5. Click OK to close the Add-Ins window. The Aspen menu should be added to the Excel menu bar, with Aspen Properties under it. Note: In Excel 2007, the menu appears on the Add-ins tab of the ribbon. 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 Center window appears. 8. In Excel 2010 only, click Trusted Locations. If the AspenTech folder is not already listed, click Add new location. Browse and select the AspenTech folder (typically C:\Program Files\AspenTech or C:\Program Files (x86)\AspenTech) and check Subfolders of this location 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 the settings as shown:



8. In Excel 2007 or 2010 only, click Macro Settings and specify the settings as shown:



9. In Excel 2010 only, click External Content and specify the settings as shown:



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 to start it: 1. On the desktop, click Start | Programs | AspenTech | Process Development | Aspen Solubility Modeler. The Aspen Solubility Modeler folder opens. The NRTL-SAC folder contains the Microsoft Excel and Aspen Properties files used with Aspen Solubility Modeler. 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 Solubility Modeler. 4. Some of the workbooks use ActiveX controls to perform special calculations such as property analysis and phase diagrams. If this window appears:



Click Yes to enable the ActiveX controls supplied with Aspen Solubility Modeler. 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 Content may help.



7. When the network or local computer is slow, it may take up to a few minutes to check out the license or initialize ActiveX controls. During this time, the following message may appear once or several times:



Click OK as many times as necessary until the Excel workbook fully initializes.



Defining a Drug Define a drug using the Regression.xls workbook of Aspen Solubility Modeler. Select either Pure Solvents or Binary Solvents on the initial screen to access the appropriate worksheet. The worksheets are similar, and they allow you to begin using Aspen Solubility Modeler by defining a drug. Follow these steps to define the drug: 1. Open the Aspen Properties file NRTLSAC_130_Solvents_43_Excipients.aprbkp to establish the link between the Excel interface and Aspen Properties. To do so, click Execute Step 1, and then browse to the location where the Aspen Properties files for Aspen Solubility Modeler are found. 2. Enter the molecular weight (MW), the Melting Point temperature, and either the Enthalpy of Fusion or Entropy of Fusion for the drug component. Among these, the molecular weight is the most important and should be input accurately. However, if you know the values of the melting point temperature and the entropy/enthalpy of fusion for the drug, you should overwrite the values of them. Note: Only one of entropy and enthalpy of fusion can be entered. If the value of entropy is entered, the value of enthalpy will be calculated automatically 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, and Ksp C. If you do not know these parameters, enter estimates. You will be able to perform data regression to get better values. If you know all the parameters, you can enter them and skip the data regression, and click Execute Step 3 to generate results. 4. At the top of the Step 4 section, you can choose whether to REGRESS or EXCLUDE each parameter. Values entered in step 3 will be used for excluded parameters. Then enter solubility data. The minimum number of solubility data points recommended is the number of parameters being regressed, but you may enter 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 the standard deviation for each data point as well as indicate whether to include 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 the measurement apparatus and the experience of the experimentalists. Standard deviations from high throughput experiments can be higher, 20 to 50 percent, and for sparingly soluble drugs, the standard deviation can be 100 percent or more. When you complete entering this data, click Execute Step 4 to run the data regression. When running a Pure Solvent System analysis, please ensure that the PURE case is selected. When running a Binary Solvent System analysis, please ensure the BINARY case is selected. When the regression completes, the final values for model parameters and equilibrium constants appear in the Data Regression Results section to the right. See Also Starting Aspen Solubility Modeler Data 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 and solubility from the regressed model parameters for each solvent or solvent pair for which data was entered. Parameter Value and Std-Dev: For each regressed parameter, the regressed value and its standard deviation are reported. For excluded parameters, the entered value is shown with 0 standard deviation. SSQ: Weighted sum of squares error, defined as:



Where: ZM = Measured (experimental) value Z = Calculated value



s = Standard deviation w = Weighting factor for a data group l = Data group number in the regression case g = Total number of data groups used i = Data point number within a data group k = Total number of points in a data group j = Measured variable for a data point (such as temperature, pressure, or mole 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)2 SSt = the total sum of squares = ∑(data - average(data))2 model = solubility values predicted by NRTLSAC or eNRTLSAC data = experimental solubility data RMSE: Root-mean-square error, defined as:



Where: n = number of data points xcal = calculated data xexp = experimental data



Solubility Calculations and Analysis Once you complete the data regression and obtain the model parameters and equilibrium constants for a drug, you can perform drug solubility calculations and analysis with the Calculation.xls workbook of Aspen Solubility Modeler. You should use the same Aspen Properties file as you used when defining the drug. The specific calculations and analyses available in Aspen Solubility Modeler are: Solubility in Solvents Free Energy of Mixing Temperature Effect logP Calculation High Throughput Prediction Solubility in Binary Solvents Solubility in Ternary Solvents Phase Diagrams for VLE Phase Diagrams for VLLE Ternary Phase Diagram Crystallization After you select one of these calculation types, its worksheet becomes available. Also, the Solvent List sheet displays the lists of solvents and excipients. Where the worksheets allow you to select solvent names, all solvents and excipients can be selected. See Also Starting Aspen Solubility Modeler



Solubility in Solvents Sheet This worksheet allows you to predict the drug solubility data in four solvents and to compare the predicted solubility with experimental data. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of Solubility in Solvents Sheet Cell C2



Input 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 the calculation. Note that the scale of the axes will be updated automatically according to the calculated solubility data.



Free Energy of Mixing Sheet This worksheet allows you to calculate the Gibbs free energy of mixing between the drug and a solvent. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of Free Energy of Mixing Sheet Sheet Cell B2



Input 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 drug solubility. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of Temperature Effect Sheet Cell B4



Input Solvent name



B6



Pressure



B7



Minimum Temperature



B8



Maximum Temperature



Solubility data at different temperatures are plotted automatically as shown below.



logP Calculation Sheet This worksheet allows you to do logP calculation for two liquid phases. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of logP Calculation Sheet Cell C2



Input 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 to 45 binary solvent pairs can be evaluated at one time. You can select 10 solvents from the 130 solvents to do virtual experiments. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of High Throughput Prediction Sheet Cell B1



Input 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 the calculation to be done. When the calculation is done, all the solubility data in the table will be updated. These solubility data are the maximum solubility data of the drug in the binary solvent pairs among different solvent ratios. Once certain maximum solubility data cell is selected, the solvent ratio at which the maximum solubility is reached will be displayed in Cell F4. The solubility numbers are printed in Green or Red. Green means that under the maximum solubility condition, the 2 solvents are miscible. Red means they are immiscible.



Solubility in Binary Solvents Sheet This worksheet enables you to calculate drug solubility in binary solvents with different solvent ratios and to draw a ternary phase diagram for the results. Note that the two solvents are assumed to be miscible here. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of Solubility in Binary Solvents Sheet Cell B4



Input 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 solvents with different solvent compositions and to plot the results into a triangle diagram. Note that the three solvents are assumed to be miscible here. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of Solubility in Ternary Solvents Sheet Cell B4



Input 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 solubility in 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 phase diagrams include the T-xy diagram, P-xy diagram, Gamma diagram at constant pressure or at constant temperature, KVL diagram at constant pressure or at constant temperature and, y-x diagram at constant pressure or constant temperature. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of Phase Diagrams for VLE Sheet Cell D5



Input 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 phase diagrams include the T-xy diagram, P-xy diagram, and y-x diagram at constant pressure or constant temperature. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of Phase Diagrams for VLLE Sheet Cell D5



Input 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 to draw a ternary phase diagram. The ternary systems include not only DrugSolvent-Solvent systems but also Solvent-Solvent-Solvent systems. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of Ternary Phase Diagram Sheet Cell B3



Input 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. The larger the grid density is set, the more tie lines are drawn. Note that larger grid densities cause more calculation time.



Crystallization Sheet This worksheet provides a very simple crystallization mode, which enables you to simulate the crystallization process using antisolvents. The necessary input data are shown in the table below. In the Excel file, these required input fields are highlighted with yellow. Input Data of Crystallization Sheet Cell B5



Input 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 for certain crystallization process as shown in the diagram below. Please note that the solubility in binary solvents is also calculated and plotted for your reference.



Solvents Aspen Solubility Modeler comes configured with the following 130 solvents. You cannot add more solvents. Component ID Component name 11DICLC2 1,1-DICHLOROETHANE



Formula C2H4CL2-1



CAS No 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



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



109-89-7



MBK M-CHEXAN



2-HEXANONE METHYLCYCLOHEXANE



C6H12O-D3 C7H14-6



591-78-6 108-87-2



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 XYLENE



WATER M-XYLENE



H2O C8H10-2



7732-18-5 108-38-3



Excipients Aspen Solubility Modeler comes configured to use the following 43 excipients. You cannot add more excipients. Component ID Component name GLYCEROL GLYCEROL



Formula C3H8O3



CAS No 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



C10H20O2D1



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-ETHOXYETHOXYETHANOL



C6H14O3-D3 111-90-0



CTYLALCH



1-HEXADECANOL



C16H34O



3665382-4



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



7384-987



CPRYL90



CAPRYOL 90



C11H22O3



6833279-6



LRGLYC90



LAUROGLYCOL 90



C15H30O3



142-55-2



LRGLYFCC



LAUROGLYCOL FCC



C27H52O4



2278819-8



MAISINE



MAISINE 35-1



C21H38O4



2654574-4



LBRFCPG



LABRAFAC PG



Mixture



—



LBRFCCC



LABRAFAC CC



Mixture



—



TWEEN80



TWEEN 80



C64H124O26 9005-656



CYCLDXT1



ALPHA-CYCLODEXTRIN



C36H60O30



1001620-3



CYCLDXT2



BETA-CYCLODEXTRIN



C42H70O35



6816823-0



CYCLDXT3



GAMA-CYCLODEXTRIN



C48H80O40



1746586-0



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 file used by Aspen Solubility Modeler.



Literature Aspen Solubility Modeler is based in part on concepts presented in the following papers: 1. Chau-Chyun Chen, Costas P. Bokis, and Paul Mathias. "Thermodynamics Segment-based excess Gibbs energy model for aqueous organic electrolytes", AICHE Journal, 47(11), 2593-2602 (2004). 2. Chau-Chyun Chen and Yuhua Song. "Solubility Modeling with a Nonrandom Two-Liquid Segment Activity Coefficient Model", Ind. Eng. Chem. Res., 43, 8354-8362 (2004). 3. Chau-Chyun Chen and Yuhua Song. "Extension of Nonrandom Two-Liquid Segment Activity Coefficient Model for Electrolytes," Ind. Eng. Chem. Res., 44, 8909 (2005). 4. Chau-Chyun Chen and Peter A. Crafts. "Correlation and Prediction of Drug Molecule Solubility in Mixed Solvent Systems with the Nonrandom TwoLiquid Segment Activity Coefficient (NRTL-SAC) Model," Ind. Eng. Chem. Res., 45, 4816-4824 (2006).