ONS Challenge

Optimal Solvent Prediction

Solvents have then been ranked by theoretical percent yield and the number of criteria met.
Criteria: lim. reactants (M) lim. product (M) bp °C
Options: washes (alters % yield)

all criteria mettwo criteria metone criterion metno criteria met
    
ranksolventAD model003AD measuredexperimentalBP °C % Yield SHE*
11,2-dichloroethane111.111**83.50 
21-chlorobutane111.111**78.203.8
31-propanol111.111**95.802.9
42,2,4-trimethylpentane111.111**98.80 
52-butanol111.111**96.60 
62-methyl-2-propanol111.111**84.60 
72-propanol111.111**73.00 
8acetone111.111**56.003.1
9acetonitrile111.111**63.504.6
10benzene111.111**78.804.2
11butanone111.111**75.603.4
12carbon disulfide111.111**46.20 
13carbon tetrachloride111.111**76.003.1
14chloroform111.111**61.203.9
15cyclohexane111.111**80.704.0
16dichloromethane111.111**39.603.6
17diethyl ether111.111**33.203.9
18diisopropyl ether111.111**68.30 
19ethanol111.111**78.202.5
20ethanol/water(10:90)vol111.111**78.10 
21ethanol/water(20:80)vol111.111**78.10 
22ethanol/water(30:70)vol111.111**78.10 
23ethanol/water(40:60)vol111.111**78.10 
24ethanol/water(50:50)vol111.111**78.10 
25ethanol/water(60:40)vol111.111**78.10 
26ethanol/water(70:30)vol111.111**78.10 
27ethanol/water(80:20)vol111.111**78.10 
28ethanol/water(90:10)vol111.111**78.10 
29ethyl acetate111.111**73.902.9
30fluorobenzene111.111**84.70 
31heptane111.111**98.803.8
32hexane111.111**68.504.1
33methanol111.111**64.702.6
34methyl acetate111.111**44.002.4
35methyl tert-butyl ether111.111**55.20 
36nitromethane111.111**85.10 
37pentane111.111**35.204.1
38THF111.111**68.303.8
39trifluoroethanol111.111**74.00 
40water1.000**100.00 
411,4-dioxane111.111**102.905.0
421-butanol111.111**117.703.0
431-decanol111.111**227.80 
441-heptanol111.111**176.90 
451-hexadecene111.111**285.00 
461-hexanol111.111**158.20 
471-octanol111.111**194.70 
481-pentanol111.111**138.50 
492-methyl-1-propanol111.111**105.00 
502-pentanol111.111**118.80 
513-methyl-1-butanol111.111**131.20 
52benzonitrile111.111**191.00 
53bromobenzene111.111**154.20 
54butyl acetate111.111**126.602.9
55chlorobenzene111.111**131.703.7
56cyclohexanone111.111**155.703.3
57decane111.111**174.90 
58dibutyl ether111.111**142.10 
59dibutylformamide111.111**246.70 
60diethylacetamide111.111**185.50 
61dimethylacetamide111.111**221.40 
62DMF111.111**153.003.7
63DMSO111.111**189.00 
64dodecane111.111**216.10 
65ethylbenzene111.111**136.00 
66ethylene glycol111.111**197.50 
67formamide111.111**210.50 
68hexadecane111.111**286.60 
69iodobenzene111.111**188.30 
70isopropyl myristate111.111**319.90 
71m-xylene111.111**138.50 
72methylcyclohexane111.111**101.10 
73N-ethylacetamide111.111**205.00 
74N-ethylformamide111.111**185.70 
75N-formylmorpholine111.111**236.50 
76N-methyl-2-piperidone111.111**227.80 
77N-methylacetamide111.111**206.00 
78N-methylformamide111.111**182.50 
79N-methylpyrrolidinone111.111**202.00 
80nitrobenzene111.111**210.803.9
81nonane111.111**151.70 
82o-xylene111.111**144.00 
83octadecanol111.111**333.00 
84octane111.111**126.40 
85p-xylene111.111**137.50 
86peanut oil111.111**225.00 
87propylene carbonate111.111**241.50 
88sulfolane111.111**285.00 
89toluene111.111**110.603.3
90tributyl phosphate111.111**288.30 
91undecane111.111**196.30 

! VCCLab Water Prediction Fail - Service Down. Model003 requires the predicted water solubility from VCC Labs.

ESABV
439.727
*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