Optimal Solvent Prediction
Solvents have then been ranked by theoretical percent yield and the number of criteria met.
all criteria met two criteria met one criterion met no criteria met rank solvent AD model001 AD measured experimental BP °C % Yield SHE* 1 1-chlorobutane 0.000 * * 78.2 100 3.8 2 1-propanol 0.000 * * 95.8 100 2.9 3 1,2-dichloroethane 0.000 * * 83.5 100 4 2-butanol 0.000 * * 96.6 100 5 2-methyl-2-propanol 0.000 * * 84.6 100 6 2-propanol 0.000 * * 73.0 100 7 2,2,4-trimethylpentane 0.000 * * 98.8 100 8 acetone 0.000 * * 56.0 100 3.1 9 acetonitrile 0.000 * * 63.5 100 4.6 10 benzene 0.000 * * 78.8 100 4.2 11 butanone 0.000 * * 75.6 100 3.4 12 carbon disulfide 0.000 * * 46.2 100 13 carbon tetrachloride 0.000 * * 76.0 100 3.1 14 chloroform 0.000 * * 61.2 100 3.9 15 cyclohexane 0.000 * * 80.7 100 4.0 16 dichloromethane 0.000 * * 39.6 100 3.6 17 diethyl ether 0.000 * * 33.2 100 3.9 18 ethanol 0.000 * * 78.2 100 2.5 19 ethanol/water(10:90)vol 0.000 * * 78.1 100 20 ethanol/water(20:80)vol 0.000 * * 78.1 100 21 ethanol/water(30:70)vol 0.000 * * 78.1 100 22 ethanol/water(40:60)vol 0.000 * * 78.1 100 23 ethanol/water(50:50)vol 0.000 * * 78.1 100 24 ethanol/water(60:40)vol 0.000 * * 78.1 100 25 ethanol/water(70:30)vol 0.000 * * 78.1 100 26 ethanol/water(80:20)vol 0.000 * * 78.1 100 27 ethanol/water(90:10)vol 0.000 * * 78.1 100 28 ethyl acetate 0.000 * * 73.9 100 2.9 29 fluorobenzene 0.000 * * 84.7 100 30 heptane 0.000 * * 98.8 100 3.8 31 hexane 0.000 * * 68.5 100 4.1 32 methanol 0.000 * * 64.7 100 2.6 33 methyl acetate 0.000 * * 44.0 100 2.4 34 methyl tert-butyl ether 0.000 * * 55.2 100 35 nitromethane 0.000 * * 85.1 100 36 pentane 0.000 * * 35.2 100 4.1 37 THF 0.000 * * 68.3 100 3.8 38 trifluoroethanol 0.000 * * 74.0 100 39 1-butanol 0.000 * * 117.7 100 3.0 40 1-decanol 0.000 * * 227.8 100 41 1-heptanol 0.000 * * 176.9 100 42 1-hexanol 0.000 * * 158.2 100 43 1-octanol 0.000 * * 194.7 100 44 1-pentanol 0.000 * * 138.5 100 45 1,4-dioxane 0.000 * * 102.9 100 5.0 46 2-methyl-1-propanol 0.000 * * 105.0 100 47 2-pentanol 0.000 * * 118.8 100 48 3-methyl-1-butanol 0.000 * * 131.2 100 49 benzonitrile 0.000 * * 191.0 100 50 bromobenzene 0.000 * * 154.2 100 51 butyl acetate 0.000 * * 126.6 100 2.9 52 chlorobenzene 0.000 * * 131.7 100 3.7 53 cyclohexanone 0.000 * * 155.7 100 3.3 54 decane 0.000 * * 174.9 100 55 dibutyl ether 0.000 * * 142.1 100 56 dibutylformamide 0.000 * * 246.7 100 57 diethylacetamide 0.000 * * 185.5 100 58 dimethylacetamide 0.000 * * 221.4 100 59 DMF 0.000 * * 153.0 100 3.7 60 DMSO 0.000 * * 189.0 100 61 dodecane 0.000 * * 216.1 100 62 ethylbenzene 0.000 * * 136.0 100 63 ethylene glycol 0.000 * * 197.5 100 64 formamide 0.000 * * 210.5 100 65 hexadecane 0.000 * * 286.6 100 66 iodobenzene 0.000 * * 188.3 100 67 isopropyl myristate 0.000 * * 319.9 100 68 m-xylene 0.000 * * 138.5 100 69 methylcyclohexane 0.000 * * 101.1 100 70 N-ethylacetamide 0.000 * * 205.0 100 71 N-ethylformamide 0.000 * * 185.7 100 72 N-formylmorpholine 0.000 * * 236.5 100 73 N-methyl-2-piperidone 0.000 * * 227.8 100 74 N-methylacetamide 0.000 * * 206.0 100 75 N-methylformamide 0.000 * * 182.5 100 76 N-methylpyrrolidinone 0.000 * * 202.0 100 77 nitrobenzene 0.000 * * 210.8 100 3.9 78 nonane 0.000 * * 151.7 100 79 o-xylene 0.000 * * 144.0 100 80 octadecanol 0.000 * * 333.0 100 81 octane 0.000 * * 126.4 100 82 p-xylene 0.000 * * 137.5 100 83 propylene carbonate 0.000 * * 241.5 100 84 sulfolane 0.000 * * 285.0 100 85 toluene 0.000 * * 110.6 100 3.3 86 tributyl phosphate 0.000 * * 288.3 100 87 undecane 0.000 * * 196.3 100 88 water 1.000 * * 100.0 0
! VCCLab Water Prediction Fail - Service Down. Model001 requires the predicted water solubility from
VCC Labs .
E S A B V 0.000 0.000 0.000 0.000 0.000
* Safety Health and Environment (SHE) Green Solvent Data: Copyright by ETH Zurich, Safety and Environmental Technology Group, 30.09.2006
Koller, G., U. Fischer, and K. Hungerbühler, 2000. Assessing Safety, Health and Environmental Impact during Early Process Development. Industrial & Engineering Chemistry Research 39: 960-972.
http://www.sust-chem.ethz.ch/tools/ehs
