Table 1.1. Alkanes P P 100 P

Transcription

1 Table 1. Database, optimum K f values (K f,opt ), predicted K f values (K f,pred ), correlation results using K f,opt and prediction results using K f,pred for different classes of compounds. All experimental data were taken from DIPPR [1] unless otherwise indicated. Table 1.1. Alkanes Compound K f,opt K f,pred AAE% a (up to T b ) AAE% (up to 5 bar) AE% b (at T m ) Propane n-pentane n-hexane methylpentane methyl-hexane n-heptane dimethylpentane Cycloheptane n-octane n-decane n-dodecane n-tridecane n-tetradecane n-pentadecane n-hexadecane n-decylcyclohexane n-heptadecane n-octadecane n-nonadecane n-eicosane NDP s,calc s,exp 1 P a i Pi AAE% is the average absolute percent error defined as: AAE% = 100, where NDP is the number of data points s,exp NDP P s,calc s,exp P P b AE% is the absolute percent deviation error as: AE% = 100 s, exp P i= 1 i

2 Table 1.2. Alkenes Ethylene Propylene butene Cis-2-butene Isobutene Cyclopentene pentene Hexene octene Dodecene nonadecene eicosene

3 Table 1.3. Alkynes and Alkadienes Methylacetylene Propadiene Ethylacetylene methyl-1-butyne ,2 pentadiene pentyne hexyne hexyne octyne ,3 cyclohexadiene ,4 hexadiene

4 Table 1.4. Aromatic hydrocarbons Benzene Toluene ethylbenzene o-xylene m-xylene p-xylene propylbenzene o-ethyltoluene m-ethyltoluene p-ethyltoluene ,2,3 trimethylbenzene ,2,4 trimethylbenzene isobutylbenzene n-butylbenzene o-diethylbenzene p-diethylbenzene ,2,3,5 tetramethylbenzene ,2, 4, 5 tetramethylbenzene n-octyl benzene a a Experimental data from [7]

5 Table 1.5. Alcohols isopropanol butanol Tert-butanol hexanol hexanol a hexanol a nonanol a decanol undecanol undecanol a dodecanol tridecanol tetradecanol tetradecanol a pentadecanol hexadecanol a a Experimental data from [8]

6 Table 1.6. Glycols 1.2-propylene glycol propylene glycol Cis-2-butene-1.4-diol hexanediol

7 Table 1.7. Phenols phenol xylenol xylenol p-tert-butylphenol p-tert-amylphenol p-tert-octylphenol

8 Table 1.8. Acids Compound K f,opt K f,pred AAE% (up to T b ) AAE% (up to 5 bar) AE% (at T m ) Acetic Propionic n-butyric Isobutyric Isovaleric n-pentanoic n-decanoic n-dodecanoic benzoic

9 Table 1.9. Amines Compound K f,opt K f,pred AAE% (up to T b ) AAE% (up to 5 bar) AE% (at T m ) Methylamine Ethylamine Isopropylamine n-butylamine pentylamine Heptylamine Diisobutylamine n-decylamine Undecylamine Aniline Toluedine

10 Table Aldehydes Acetaldehyde n-propionaldehyde n-butyraldehyde Isobutyraldehyde hexanal heptanal nonanal undecanal

11 Table Ketones Ketene Acetone Methyl ethyl ketone dimethyl-2-butanone Methyl isobutyl ketone Diisopropyl ketone heptanone nonanone di-butyl ketone

12 Table Ethers Methyl vinyl ether Diethyl ether Ethyl vinyl ether Methyl tert-butyl ether Butyl ethyl ether Ethyl tert-pentyl ether Di n-butyl ether Di sec-butyl ether Di n-pentyl ether Dibenzofuran

13 Table Esters Compound K f,opt K f,pred AAE% (up to T b ) AAE% (up to 5 bar) AE% (at T m ) Methyl acetate Ethyl formate Ehyl acetate Methyl acrylate Isopropyl acetate Ethyl acrylate Methyl methacrylate Ethyl n-propionate n-butyl acrylate Propyl propionate Propyl butyrate Dimethyl isophthalate a Benzyl benzoate a Experimental data from [9]

14 Table Nitrogen compound Pyridine methyl-pyridine methyl pyridine Piperidine Acetonitrile n-butyronitrile Hexanenitrile Benzonitrile Glutaronitrile nitroethane o-nitrotoluene

15 Table Sulfur compounds Compound K f,opt K f,pred AAE% (up to T b ) AAE% (up to 5 bar) AE% (at T m ) Carbon sulfide Di methyl sulfide Methyl ethyl sulfide Diethyl sulfide n-pentyl mercaptan Thiophene

16 Table Halogen compounds Compound K f,opt K f,pred AAE% (up to T b ) AAE% (up to 5 bar) AE% (at T m ) Chloroform Dichloromethane Trichloroethylene dichloroethane dichlorobutane Bromoethane Iodoethane Chlorobenzene Iodobenzene Bromobenzene carbon tetrachloride Chloropropane chlorobutane chloropentane