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-dichloroethane58.824**83.50 
21-chlorobutane58.824**78.203.8
31-propanol58.824**95.802.9
42,2,4-trimethylpentane58.824**98.80 
52-butanol58.824**96.60 
62-methyl-2-propanol58.824**84.60 
72-propanol58.824**73.00 
8acetone58.824**56.003.1
9acetonitrile58.824**63.504.6
10benzene58.824**78.804.2
11butanone58.824**75.603.4
12carbon disulfide58.824**46.20 
13carbon tetrachloride58.824**76.003.1
14chloroform58.824**61.203.9
15cyclohexane58.824**80.704.0
16dichloromethane58.824**39.603.6
17diethyl ether58.824**33.203.9
18diisopropyl ether58.824**68.30 
19ethanol58.824**78.202.5
20ethanol/water(10:90)vol58.824**78.10 
21ethanol/water(20:80)vol58.824**78.10 
22ethanol/water(30:70)vol58.824**78.10 
23ethanol/water(40:60)vol58.824**78.10 
24ethanol/water(50:50)vol58.824**78.10 
25ethanol/water(60:40)vol58.824**78.10 
26ethanol/water(70:30)vol58.824**78.10 
27ethanol/water(80:20)vol58.824**78.10 
28ethanol/water(90:10)vol58.824**78.10 
29ethyl acetate58.824**73.902.9
30fluorobenzene58.824**84.70 
31heptane58.824**98.803.8
32hexane58.824**68.504.1
33methanol58.824**64.702.6
34methyl acetate58.824**44.002.4
35methyl tert-butyl ether58.824**55.20 
36nitromethane58.824**85.10 
37pentane58.824**35.204.1
38THF58.824**68.303.8
39trifluoroethanol58.824**74.00 
40water1.000**100.00 
411,4-dioxane58.824**102.905.0
421-butanol58.824**117.703.0
431-decanol58.824**227.80 
441-heptanol58.824**176.90 
451-hexadecene58.824**285.00 
461-hexanol58.824**158.20 
471-octanol58.824**194.70 
481-pentanol58.824**138.50 
492-methyl-1-propanol58.824**105.00 
502-pentanol58.824**118.80 
513-methyl-1-butanol58.824**131.20 
52benzonitrile58.824**191.00 
53bromobenzene58.824**154.20 
54butyl acetate58.824**126.602.9
55chlorobenzene58.824**131.703.7
56cyclohexanone58.824**155.703.3
57decane58.824**174.90 
58dibutyl ether58.824**142.10 
59dibutylformamide58.824**246.70 
60diethylacetamide58.824**185.50 
61dimethylacetamide58.824**221.40 
62DMF58.824**153.003.7
63DMSO58.824**189.00 
64dodecane58.824**216.10 
65ethylbenzene58.824**136.00 
66ethylene glycol58.824**197.50 
67formamide58.824**210.50 
68hexadecane58.824**286.60 
69iodobenzene58.824**188.30 
70isopropyl myristate58.824**319.90 
71m-xylene58.824**138.50 
72methylcyclohexane58.824**101.10 
73N-ethylacetamide58.824**205.00 
74N-ethylformamide58.824**185.70 
75N-formylmorpholine58.824**236.50 
76N-methyl-2-piperidone58.824**227.80 
77N-methylacetamide58.824**206.00 
78N-methylformamide58.824**182.50 
79N-methylpyrrolidinone58.824**202.00 
80nitrobenzene58.824**210.803.9
81nonane58.824**151.70 
82o-xylene58.824**144.00 
83octadecanol58.824**333.00 
84octane58.824**126.40 
85p-xylene58.824**137.50 
86peanut oil58.824**225.00 
87propylene carbonate58.824**241.50 
88sulfolane58.824**285.00 
89toluene58.824**110.603.3
90tributyl phosphate58.824**288.30 
91undecane58.824**196.30 

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

ESABV
439.218
*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