User manual for CAPEC Database Manager
Contents
1. Default location of ICAS Folder change directory if needed Figure 4 Search dialog box for basic search chemname formula smiles CACAPEC ICAS DataBankiAcces casno Figure 5 000058 56 0 5 Hydroxy 6 methyl 3 4 pyridinedimethanol Hydrochloride CBH12CINOS Hn Chfce e1 CO COjc c1 OVC 000075 60 9 Ethanol 2 2 2 tribramo C2H3Br30 OCC BnNIBNBr 000075 89 8 Ethanol 2 2 2 trifluoro C2H3F30 FC F FICO Compound Consultation 000076 64 6 Benzenemethanol alpha alpha dipheny Ic19H160 OCicicccel clhicicccc2 c2 c cccc3 c3 000080 26 2 3 Cyclohexene 1 methanol alpha alpha 4 trimethyl acetate C12H2002 O C OC C CCCIECTICIC1 C CHC 000081 92 5 Benzenemethanol 2 bis 4 hydroxyphenyljmethyl C20H1803 clec Ojcec1C e2cec Ojec2 c3ceccec3CO Compound Properties 000089 95 2 BENZENEMETHANOL 2 METHYL CB8H100 c ecc1COjcciC 000090 01 7 Benzenemethanol 2 hydroxy C7H602 OCe c Ojcec1 c1 000090 51 3 Benzenemethanol alpha 1 methylaminojethyl R S C10H15NO OCi efecec1 c1JC NCIC 000090 86 6 Benzenemethanol alpha 1 methyl 3 phenyl 2 propenylaminojethyl C19H23NO OC c eece1 c1 C N CC Ce ececc2 c2 Cj C 000091 01 0 Benzenemethanol alpha phenyl C13H120 OC c ecece1 c1j c ecec2 c2 000091 88 3 Ethanol 2 ethyl 3 methylphenyljamino C11H17NO OCCN efecec1Cj c1jCC 000092 35 3 5H Thiachromine 8 ethanol 2 7 dimethyl C12H14N405 n ce c n1JN C N2CECSCCOC SS C2jc1C 000093 03 8 Benzenemethanol 3 4 d2. provide the right directory of ICAS folder 3 Complete the query sheet 4 Click on the command button Search CapecDB to retrieve the compounds that satisfied the constraints imposed by user Note that if no constraints will be provided then all the compounds will be retrieved This action will direct to a new sheet SearchResult as shown in figure 8 where relevant compounds will be listed 5 To retrieve the properties of an individual compound first select the compound then click on command button Compound Properties Figure 8 shows a selected compound and command button fig 8 left This action will open a new sheet containing the properties of the selected compound The retrieved properties of the selected compound 1s shown in figure 9 Advanced Search Solvent Acetic Acid Classification 1 1 Normal Fluid Property Select 1 ano zi Property Select 2 ano y Property Select 3 amas y Property Select 4 armas y Property Select 5 Solvent Type Soluble Classification 2 1 24 Property value 1 ie a Property Value 2 eetet B Property Value 3 CO ES Property Value 4 eetet 0 Property Value 5 Search CapecOiB Classification 3 Inf 1 Alkanes Dja El pO Default location of ICAS folder change directory if needed CACAPECICAS CACSPECUCAS Databank Acces Casno Chemname Compound C
3. Azeotropic data base DACAPEC DB ManagenAzeotropic Database Browse Benzoate Phosphonic Methanol 1 Select group 1 Propanol 2 Search azeotropic compounds 3 View azeotropic properties Componenti Ethanol Component DIMETHYL CARBONATE ISOPROPYLCHALORIDE Ethanol AZEOTROPE CONDITIONS Ethanal ISOPROPYLIODIDE Temperature fol 346 65 n PROPYLMERCAPTAN Ethanol Pressure KPa 101 32 Trimethylborate Ethanol Vapour phase composition y1 0 6154 Ethanol THIOPRENE Ethanol THIOPHENE Ethanol THIOPHENE Type homPmax Ethanol THIOPHENE Method DST Ethanol THIOPHENE Ethanol THIOPHENE Ethanol THIOPHENE Figure 10 Azeotropic database search Azeotrope data Component Ethanol Componente DIMETHYL CARBONATE Reported Azeotrope data Temperature 346 65 Pressure 101 32 Composition ty 0 6154 Type hamPrmax Method UST ICAS verification Temperature MJA DIMETHYL CARBONATE can not be or has not not been descripted Pressure with the existing UNIFAC groups Composition ty NLA Type NLA ProC AMD Composition y BJA Temperature Ki MJA Missibility NLA Extraction solvent solvent for Ethanal water acetone solvent for other component Ternary MJA Medium MJA Heterogeneous Binar Y EA Figure 11 Report in MS Word 10
4. CC C 000111 75 1 Ethanol 2 butylamino C6H15NO OcCNCCCC Retrieval of compound properties search result Chemname Benzenemethanol alpha alpha diphenyl CasNo DODO7b5 04 5 Formula 019160 Smiles OCiclecec lel iciececcsicsje ececsics Properties Mw g mol 260 34 Ptr atm Fpoint K TMinA Omega Vliqim3 kmol FpI Wol TMaxA TciK qHF kJ kmo l Fpu Wol dens 1 199 Pciatm iqgGF kJ kmol AIT K Facdens O Vci m3 kmol 15 kJ kmolK NHYCIF 5 Dens Ze RG A IMCCIF Nd Tm K 437 35 DM Debye MCCA FacNd Tminto 5olPar MPaj 5 MCC Comment Tb K 653 15 WdWW m3 kmol MCCS ThFac WdWA m2 kmol IANCIF TbFacinto Hf kJ kmol ANTOA Tbinto Hc kJ kmol ANTOB Ttr K RI ANTOC Correlations table Correlation Value A Value Bb Value C Value D Value E Value F TMin TMax Equations Solvent table Solvent_Cas Number Solvent Name Solubility Extra_Informations 0077 32 10 5 Water Insoluble OD0064 17 5 Ethanol Very Soluble ODOD60 9 7 Ethyl ether Very Soluble OD0067 E4 1 Acetone soluble Figure 6 Retrieved properties of selected compound Benzenemethanol alpha alpha dipheny l 2 4 Advanced search The following steps need to be taken for advanced search 1 Click on the command button Advanced search then a query sheet will appear as shown in figure 7 2 Check whether the provided location of ICAS folder CACAPECMCAS is right a default location of ICAS folder is given at the bottom of the query sheet if not then
5. Compound Properties Procedure For advanced search 1 Click on commond button Advanced Search then a querry sheet will appear 2 Check the location of ICAS Folder provided at the bottom of the querry sheet 3 Complete the querry sheet and press commond button Search CapecDB then a list of compounds will display 4 To view the properties of compound select the compound by clicking on its name and click on commond button Compound Properties Data base selection The default database is CAPEC but you can change it by clicking on the Change Database button Figure 2a Help for Basic amp Advanced search Microsoft Excel Procedure For Azeotropic data search 1 Write Full directory of azeotropic database File in text box use browse option iF needed 2 Press commond button Select group and Select group of compounds From the list multiple groups can be selected 3 Press commond button Search azeotropic compounds then a list of compounds will display 4 To view the azeotropic properties of compound select the compound by clicking on its name and click on cormmond button View azeotropic properties 5 Click on commond button Build report in MS Word to see the report in MS Word Figure 2b Help for azeotropic data search 2 2 Change Database Capec is the default data base for both basic amp advanced search However the user can change the data base by Clicking on command button Ch
6. User manual for CAPEC Database Manager Ravendra Singh and Rafiqul Gani June 2009 CAPEC Department of Chemical and Biochemical Engineering Technical University of Denmark 2300 Kgs Lyngby Denmark CONOS PO RR E Page no E INTO dUCHON AA A a ees 2 2 User interface for data search cccccceccccsceccececcececsccececcsceccececsececsscncescscanseces 2 A AA O nas saate a T a tended 3 Do Chane Databas eon cedar ieachctiac a eset 4 Ras AGC GA Ce A eee II on A AES 4 DAs AXGVAMNCCC O A ON 6 225 lt NZCOWOPIC AltA CA ci 8 1 Introduction Prerequisites e CapecDB Manager xls user interface as an excel file e Azeotropic_Database xls database as an excel file e Installed ICAS in the computer Precheck Make sure that the macros are allowed in the excel file If this 1s not the case the following steps are needed to allow the use of macros in excel e On the Tools menu click Options e Click the Security tab e Under Macro Security click Macro Security e Click the Security Level tab and then select the medium security level CAPEC Database CAPEC Database contains mainly the physiochemical properties of different compounds It has the following data collections e Properties database e Azeotropic database 2 User interface for data search Open the file CapecDB Manager xls and allow the macros to run The user interface is shown in figure 1 Two search options basic search and advanced search a
7. ange Database and selecting the name of database from the dropdown list see fig 3 Select Database Figure 3 Select data base 2 3 Basic search The following steps are need to be taken for basic search 1 Click on the command button Basic search then a search dialog box will appear as shown in figure 4 2 Provide the search string e g name of chemical group compound in the allocated place 3 Check whether the provided location of ICAS folder C CAPEC ICAS is right if not then provide the right directory of ICAS folder 4 Click on the command button Search to retrieve the compounds related to the search string Note that if no search string will be provided then all the compounds will be retrieved This action will direct to a new sheet SearchResult as shown in figure 5 Figure shows the some of compounds related to Ethanol group due to space limit all compounds are not shown 5 To retrieve the properties of an individual compound first select the compound then click on command button Compound Properties Figure 5 shows a selected compound and command button fig 5 left This action will open a new sheet containing the properties of the selected compound Properties of a selected compound Benzenemethanol alpha alpha diphenyl is shown in figure 6 Compound Search Type the search string e g Compound name Ethanol Search CA CAPECIICAS
8. h E Ty2 Second Virial Coefficient 0 33706 459 41 84779000 2 014E 20 3 217E 22 0 302 1500 A B T C T 3 D T 8 E T 9 Liquid Viscosity kg m 11 65 13185 0 012876 0 O 0 219 15 433 02 exp A B T C In T D T E Vapour Viscosity kg m 6 0248E 08 0 62735 73 927 0 D 0 219 15 1000 A T Bi 1 C T D T 2 Liquid Thermal Conducti 0 15735 0 0001872 0 0 D 0 219 15 433 02 A B T C T 2 D T 3 E T 4 Vapour Thermal Conduc 0 000047724 1 0923 108 07 173490 0 0 433 02 1000 A4 T9B 1 C T D T 2 Surface Tension kq s 2 0 051203 1 2497 O O D O 219 15 604 A 1 TN B C Tr D Tr 2 Solvent table Solvent_Cas Number Solvent Name Solubility Extra_Informations ODOD6D 29 7 Ethyl ether Soluble 000064 19 7 Acetic acid soluble Figure 9 Retrieved properties of selected compound 2 7 DIMETH YLOCTANE 2 5 Azeotropic data search The user interface for azeotropic data search is shown in figure see at buttom The following steps need to be taken for azeotropic data search 1 Specify the directory of azeotropic database Click on command button Browse to browse the file 1f needed Once the file will be selected the program automatically write the correct director to the right place 2 Click on the command button 1 Select group to list the available chemical groups in the list box and select the group Note that multi group can be selected at a time 3 Click on the command button 2 Search azeotropic compounds to retrieve the compounds related to
9. imethoxy C9H1203 Ofe c OC ccf e1jCOjc1jC 000093 90 3 Ethanol 2 methylphenylamino C9IH13NO OCCN c ccec1 c1 C 000096 80 0 Ethanol 2 bis l methylethyl amino CoH19NO OCCN C C C C C C 000100 37 8 Ethanol 2 diethylamino C6H15NO OCCNCCICC 000100 49 2 Cyclohexanemethanol C7H140 occ cccc1jc1 000100 55 0 3 Pyridinemethanol C6H7NO n cccc1C0jc1 000100 79 8 1 3 Dioxolane 4 methanol 2 2 dimethyl C6H1203 O CC 01 CO C1 C C 000100 66 7 Benzeneethanol alpha alpha dimethyl C10H140 OC Cef ecectjc1 Cjc 000102 79 4 Ethanol 2 2 butylimino bis CBH1SNO2 OCCN CCCCICCO 000102 61 8 Ethanol 2 dibutylamino C10H23NO OcCN CCCC CCCC 000103 74 2 2 Pyridineethanal C7H9INO n c ecec1jCCO jc1 000103 76 4 1 Piperazineethanol CBH14N20 OCCN CCNC1 C1 000104 21 2 Benzenemethanol 4 methoxy acetate 01051203 O C OCelcce OCjc1 c01 C 000104 63 2 Ethanol 2 phenylmethyljamino CSH13NO0 OCCNCe ccec1 c1 000104 80 3 Furan tetrahydro 2 5 diyldimethanol C6H1203 o1c coycccico 000105 15 5 Benzenemethanol 4 methoxy CsH1002 Ofe cec c1 COjc 10 000109 56 8 Ethanol 2 1 methylethyhamino C5H13NO OCCNC CIC 000109 59 1 Ethanol 2 1 methylethoxy C5H1202 O C CICICCO 000109 84 2 Ethanol 2 hydrazino C2HBN20 OCCNN 000110 49 6 Ethanol 2 methoxy acetate C5H1003 O C OCCOC C 000110 73 6 Ethanol 2 ethylamino C4H11NO OCCNCC 000111 21 7 Ethanol 2 2 1 2 ethanediylbistoxy bis diacetate C10H1606 O C OCCOCCOCCOC FROICIC 000111 45 5 Ethanol 2 2 propenyloxy C5H1002 O cCOj
10. onsultation Compound Properties Figure 8 Search result Chemname 2 DIMETHYLOCTANE CasNo 001072 16 8 Formula C10H22 Smiles CC CICCCCC CIC Properties Mw g mol 142 26 Ptr atm 2 64758E 06 Fpoint K 306 TMinA 219 15 Omega 0 442 Vliq m3 km 0 197594 Fpl Vol 0 7 TMaxA 604 Tc K 604 igHF kJ km 264000 Fpu Vol 5 1 dens 0 7202 Pc atm 21 021 gGF kJ km 26090 AIT K 0 Facdens 25 Vc m3 kmol 0 575 igS kJ km 520 7 NHYCIF 0 S Dens Ze 0 244 RG A 5 357 IMCCIF 0 Nd 1 4086 Tm K 218 25 DM Debye 0 MCC1 0 FacNd 20 Tminfo SolPar MP 15 0616 MCC2 0 Comment Tb K 433 05 VdWV m3 k 0 10916 MCC3 0 TbFac VdWA m2 k 1502000000 IANCIF 1 TbFacinfo Hf kJ kmo 17300 ANTOA 7 14408 Tbinfo Hc kJ kmol 6283400 ANTOB 1609 569 Ttr K 219 15 RI 1 4062 ANTOC 217 005 Correlations table Correlation Value A Value B Value C Value D Value E Value F TMin TMax Equations Solid Density kmol m 3 6 39 0 0 0 0 0 219 15 219 15 AE THE TEO PIE TA Liquid Density kmol m 0 46956 0 27 604 0 29916 0 O 219 15 604 A B 1 1 T C D Vapour Pressure Pa 99 878 0752 6 11 422 6 3915E 06 2 O 219 15 604 exp A B T C In D T E Heat of Yaporization J k 61590000 0 38785 0 0 0 0 219 15 604 A7 1 TN B C Tr D Tr 2 Solid Heat Capacity J4 0 O O 0 O 0 O 0 No Equation Liquid Heat Capacity Jf1 135780 026 48 1 5309 0 0021941 0 0 219 15 570 A BT C T 24 D T 34 E T 4 Ideal Gas Heat Capacity 136420 592420 1522 2 400210 664 94 0 200 1500 A B C T sinh C T 2 D E T cos
11. re created to retrieve the properties of compounds see fig 1 top left There is a separate option to retrieve the azeotropic properties of compounds see fig 1 bottom Help options are also created to guide the user see fig 1 top right for data retrieval CAPECDB Manager_ Help Basic Search Help for Basic amp Advanced search Advanced Search Help tor azeotropic data search Change Database Give the location ofAzeotropic data base DICAPEC OB Manager Azeotropic_ Database Browse Benzoate Phosphonic Methanol 1 Select group 1 Propanol 2 Search azeotropic compounds Figure 1 CAPEC Database Manager 2 1 Help options To see the help for basic and advanced search click on command button Help for Basic amp Advanced search This action will open a help window as shown in figure 2a Similarly the help for azeotropic data search can be access by clicking on command button Help for azeotropic data search see fig 2b Microsoft Excel Procedure For basic search 1 Click on commond button Basic Search then a search dialog box will apear 2 Provide the name of chemical group and location of ICAS Folder through the search dialog box note that by default ICAS Folder is located under CAPEC Folder in E drive and press Search then a list of compounds will display 3 To view the properties of compound select the compound by clicking on its name and click on commond button
12. the selected group Figure 10 see right shows the some of compounds related to Ethanol group due to space limit all compounds are not shown 4 To retrieve the azeotropic properties of pair of compounds first select the compounds then click on command button 2 View azeotropic properties This action will display a short summary of the azeotropic properties in the same window see fig 10 button left and the detailed azeotropic properties of the selected pair of compounds will be listed in a separate file not shown here 5 Click on the command button Build report in MS Word to make a report of azeotropic properties in a word file see fig 11 for report of selected compounds CAPEC DB Manager Hel Ethanol Advanced search Azeotrope data from book Component 1 Component 2 Acrylonitrile Ethanol Ethanol 1 Propene 1 dichloro El 1 Propene 3 brorno Ethanol Propane 2 dichloro Ethanol Ethanol 1 Propene 3 1odo 3 CHLOROPROPENE Ethanol J3 CHLORFOPROFENE Ethanol Ethanol PROPIONITRILE ACETONE Ethanol ACETONE Ethanol ACETONE Ethanol METHYLACETATE Ethanol METHYLACETATE Ethanol METHYLACETATE Ethanol 1 3 Dioxolane Ethanol Ethanol DIMETHYL CARBOMATE 1 BROMOPROPANE Ethanol 1 BROMOPROPANME Ethanol 1 BROMOPROPANE Ethanol 1 BROMOPROPANME Ethanol 2 BROMOPROPANE Ethanol n PROFYL CHLORIDE Ethanol Advanced Search Help for azeotropic Change Database data search Give the location of
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