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(an
example of a special use of Molecular Modeling Pro Plus)
In this example, the user of the program wants to replace
chloroform in a formulation with safer solvents. After choosing the replace
component in a mixture menu item, the program asks him the following:
- Which compound in the data base should be replaced
- What properties should be used as the basis of selecting molecules
with similar properties (in this example the 3-D solubility parameters, dispersion,
polarity and hydrogen bonding were selected).
- Replace with 1, 2 or 3 compounds?
Then the program does the calculations and prints out:
Best fits for Hansen dispersion = 17.8 and Hansen polarity = 3.1
and Hansen hydrogen bonding = 5.7 imitating chloroform
isoamyl acetate 90%; trifluoromethylbenzene 10%; difference = 6.99038505554185E-02
methyl hexanoate 60%; piperidine 40%; difference = 7.98199653625493E-02
n-butylamine 60%; 1-methylnaphthalene 40%; difference = 8.33061218261727E-02
n-nonane 40%; 1,1,2,2-tetrachloroethane 60%; difference = .108578395843507
methyl oleate 20%; phenethyl acetate 80%; difference = .111801671981811
formic acid 10%; Phenyl(CH2)3OMe 90%; difference = .112714648246764
ethyl heptanoate 30%; phenethyl acetate 70%; difference = .117056584358216
methyl octanoate 30%; phenethyl acetate 70%; difference = .135206198692322
n-octane 40%; 1,1,2,2-tetrachloroethane 60%; difference = .144738292694091
chlorodifluoromethane 10%; Phenyl(CH2)3OC(=O)Me 90%; difference = .1449111700058
diethyl carbonate 40%; methyl phenylacetate 60%; difference = .145699405670168
ethyl hydrocinnamate 80%; methylal 20%; difference = .149800872802734
Phenyl(CH2)3OMe 20%; phenylpropyl ether 80%; difference = .150111436843873
ethylphenyl ether 70%; Phenyl(CH2)3OMe 30%; difference = .157015228271484
ethyl hydrocinnamate 80%; octanoic acid 20%; difference = .157251262664794
n-decane 40%; 1,1,2,2-tetrachloroethane 60%; difference = .166656398773194
benzyl ether 60%; diethyl ether 40%; difference = .167092275619508
diethylene glycol butyl ether 20%; Phenyl(CH2)3OMe 80%; difference = .170285606384277
bromoform 30%; heptyl acetate 70%; difference = .172407412528992
ethyl propionate 20%; Phenyl(CH2)3OC(=O)Me 80%; difference = .173979091644289
hexanal 20%; Phenyl(CH2)3OC(=O)Me 80%; difference = .176705598831178
ethyl hydrocinnamate 80%; isononanoic acid 20%; difference = .180992984771727
Phenyl(CH2)3OC(=O)Me 80%; tripropylamine 20%; difference = .185638332366944
1,2-dichloroethane 40%; 1,2-dichloroethene (trans) 60%; difference = .18863229751587
PhenylC(COOEt)2H 80%; trichlorofluoromethane 20%; difference = .200468732576242
phenylpropyl ether 90%; toluene 10%; difference = .201505118608473
4-acetylbutyric acid 20%; Phenyl(CH2)3OMe 80%; difference = .203740787506104
methyl hexanoate 30%; Phenyl(CH2)3OC(=O)Me 70%; difference = .204795336723326
isopropyl palmitate 20%; phenethyl acetate 80%; difference = .207344675064087
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