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-dichloroethane125.000**83.50 
21-chlorobutane125.000**78.203.8
31-propanol125.000**95.802.9
42,2,4-trimethylpentane125.000**98.80 
52-butanol125.000**96.60 
62-methyl-2-propanol125.000**84.60 
72-propanol125.000**73.00 
8acetone125.000**56.003.1
9acetonitrile125.000**63.504.6
10benzene125.000**78.804.2
11butanone125.000**75.603.4
12carbon disulfide125.000**46.20 
13carbon tetrachloride125.000**76.003.1
14chloroform125.000**61.203.9
15cyclohexane125.000**80.704.0
16dichloromethane125.000**39.603.6
17diethyl ether125.000**33.203.9
18diisopropyl ether125.000**68.30 
19ethanol125.000**78.202.5
20ethanol/water(10:90)vol125.000**78.10 
21ethanol/water(20:80)vol125.000**78.10 
22ethanol/water(30:70)vol125.000**78.10 
23ethanol/water(40:60)vol125.000**78.10 
24ethanol/water(50:50)vol125.000**78.10 
25ethanol/water(60:40)vol125.000**78.10 
26ethanol/water(70:30)vol125.000**78.10 
27ethanol/water(80:20)vol125.000**78.10 
28ethanol/water(90:10)vol125.000**78.10 
29ethyl acetate125.000**73.902.9
30fluorobenzene125.000**84.70 
31heptane125.000**98.803.8
32hexane125.000**68.504.1
33methanol125.000**64.702.6
34methyl acetate125.000**44.002.4
35methyl tert-butyl ether125.000**55.20 
36nitromethane125.000**85.10 
37pentane125.000**35.204.1
38THF125.000**68.303.8
39trifluoroethanol125.000**74.00 
40water1.000**100.00 
411,4-dioxane125.000**102.905.0
421-butanol125.000**117.703.0
431-decanol125.000**227.80 
441-heptanol125.000**176.90 
451-hexadecene125.000**285.00 
461-hexanol125.000**158.20 
471-octanol125.000**194.70 
481-pentanol125.000**138.50 
492-methyl-1-propanol125.000**105.00 
502-pentanol125.000**118.80 
513-methyl-1-butanol125.000**131.20 
52benzonitrile125.000**191.00 
53bromobenzene125.000**154.20 
54butyl acetate125.000**126.602.9
55chlorobenzene125.000**131.703.7
56cyclohexanone125.000**155.703.3
57decane125.000**174.90 
58dibutyl ether125.000**142.10 
59dibutylformamide125.000**246.70 
60diethylacetamide125.000**185.50 
61dimethylacetamide125.000**221.40 
62DMF125.000**153.003.7
63DMSO125.000**189.00 
64dodecane125.000**216.10 
65ethylbenzene125.000**136.00 
66ethylene glycol125.000**197.50 
67formamide125.000**210.50 
68hexadecane125.000**286.60 
69iodobenzene125.000**188.30 
70isopropyl myristate125.000**319.90 
71m-xylene125.000**138.50 
72methylcyclohexane125.000**101.10 
73N-ethylacetamide125.000**205.00 
74N-ethylformamide125.000**185.70 
75N-formylmorpholine125.000**236.50 
76N-methyl-2-piperidone125.000**227.80 
77N-methylacetamide125.000**206.00 
78N-methylformamide125.000**182.50 
79N-methylpyrrolidinone125.000**202.00 
80nitrobenzene125.000**210.803.9
81nonane125.000**151.70 
82o-xylene125.000**144.00 
83octadecanol125.000**333.00 
84octane125.000**126.40 
85p-xylene125.000**137.50 
86peanut oil125.000**225.00 
87propylene carbonate125.000**241.50 
88sulfolane125.000**285.00 
89toluene125.000**110.603.3
90tributyl phosphate125.000**288.30 
91undecane125.000**196.30 

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

ESABV
439.802
*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