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-dichloroethane30.303**83.50 
21-chlorobutane30.303**78.203.8
31-propanol30.303**95.802.9
42,2,4-trimethylpentane30.303**98.80 
52-butanol30.303**96.60 
62-methyl-2-propanol30.303**84.60 
72-propanol30.303**73.00 
8acetone30.303**56.003.1
9acetonitrile30.303**63.504.6
10benzene30.303**78.804.2
11butanone30.303**75.603.4
12carbon disulfide30.303**46.20 
13carbon tetrachloride30.303**76.003.1
14chloroform30.303**61.203.9
15cyclohexane30.303**80.704.0
16dichloromethane30.303**39.603.6
17diethyl ether30.303**33.203.9
18diisopropyl ether30.303**68.30 
19ethanol30.303**78.202.5
20ethanol/water(10:90)vol30.303**78.10 
21ethanol/water(20:80)vol30.303**78.10 
22ethanol/water(30:70)vol30.303**78.10 
23ethanol/water(40:60)vol30.303**78.10 
24ethanol/water(50:50)vol30.303**78.10 
25ethanol/water(60:40)vol30.303**78.10 
26ethanol/water(70:30)vol30.303**78.10 
27ethanol/water(80:20)vol30.303**78.10 
28ethanol/water(90:10)vol30.303**78.10 
29ethyl acetate30.303**73.902.9
30fluorobenzene30.303**84.70 
31heptane30.303**98.803.8
32hexane30.303**68.504.1
33methanol30.303**64.702.6
34methyl acetate30.303**44.002.4
35methyl tert-butyl ether30.303**55.20 
36nitromethane30.303**85.10 
37pentane30.303**35.204.1
38THF30.303**68.303.8
39trifluoroethanol30.303**74.00 
40water1.000**100.00 
411,4-dioxane30.303**102.905.0
421-butanol30.303**117.703.0
431-decanol30.303**227.80 
441-heptanol30.303**176.90 
451-hexadecene30.303**285.00 
461-hexanol30.303**158.20 
471-octanol30.303**194.70 
481-pentanol30.303**138.50 
492-methyl-1-propanol30.303**105.00 
502-pentanol30.303**118.80 
513-methyl-1-butanol30.303**131.20 
52benzonitrile30.303**191.00 
53bromobenzene30.303**154.20 
54butyl acetate30.303**126.602.9
55chlorobenzene30.303**131.703.7
56cyclohexanone30.303**155.703.3
57decane30.303**174.90 
58dibutyl ether30.303**142.10 
59dibutylformamide30.303**246.70 
60diethylacetamide30.303**185.50 
61dimethylacetamide30.303**221.40 
62DMF30.303**153.003.7
63DMSO30.303**189.00 
64dodecane30.303**216.10 
65ethylbenzene30.303**136.00 
66ethylene glycol30.303**197.50 
67formamide30.303**210.50 
68hexadecane30.303**286.60 
69iodobenzene30.303**188.30 
70isopropyl myristate30.303**319.90 
71m-xylene30.303**138.50 
72methylcyclohexane30.303**101.10 
73N-ethylacetamide30.303**205.00 
74N-ethylformamide30.303**185.70 
75N-formylmorpholine30.303**236.50 
76N-methyl-2-piperidone30.303**227.80 
77N-methylacetamide30.303**206.00 
78N-methylformamide30.303**182.50 
79N-methylpyrrolidinone30.303**202.00 
80nitrobenzene30.303**210.803.9
81nonane30.303**151.70 
82o-xylene30.303**144.00 
83octadecanol30.303**333.00 
84octane30.303**126.40 
85p-xylene30.303**137.50 
86peanut oil30.303**225.00 
87propylene carbonate30.303**241.50 
88sulfolane30.303**285.00 
89toluene30.303**110.603.3
90tributyl phosphate30.303**288.30 
91undecane30.303**196.30 

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

ESABV
437.329
*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