Spreadsheet: 0a04eab2-29df-485f-a718-748950f70035
Sheet: Sheet1

Set of 114 aliphatic compounds from Devos et al. 1990 | Unnamed: 1 | Unnamed: 2 | Unnamed: 3 | Unnamed: 4 | Unnamed: 5 | Unnamed: 6 | Unnamed: 7 | Unnamed: 8 | Unnamed: 9 | Unnamed: 10 | Unnamed: 11 | Unnamed: 12 | Unnamed: 13 | Unnamed: 14 | Unnamed: 15 | Unnamed: 16 | This column (sum of squared residues) has been used as a target to be mininized with the optimization tool "SOLVER" | Unnamed: 18 | Unnamed: 19 | Unnamed: 20 | Unnamed: 21
ODT in pOL units |  |  |  |  |  |  |  |  |  |  |  |  | k | pOLmax | a | pKref | S res2
 |  |  | observed |  |  |  |  | predicted |  |  |  | thiols | 1 | 9.5 | 1.4 |  | 1.237516912960204
 | Chem. Name | [NAME] | ODT |  | pKa | Natm |  | ODT | residuals | resid2 |  | amines | 1 | 9.5 | 1.4 | 8.6 | 4.48458476926095
amines | methylamine | CH5N | 7.73 |  | 10.66 | 2 |  | 6.761400404654003 | 0.9685995953459976 | 0.9381851761044303 |  | esters | 0.075 | 9.5 | 1.4 |  | 4.584063829533108
 | dimethylamine | C2H7N | 7.09 |  | 10.73 | 3 |  | 7.279666321264674 | -0.1896663212646743 | 0.03597331342207465 |  | thioethers | 1 | 8.5 | 1.4 |  | 5.332252904153487
 | ethylamine | C2H7N | 6.49 |  | 10.81 | 3 |  | 7.199666321264674 | -0.7096663212646739 | 0.5036262875373353 |  | aldehydes | 0.39 | 8.5 | 1.4 |  | 1.697538549947158 |  | variance ODT= |  | 2.603285794131397
 | trimethylamine | C3H9N | 8.62 |  | 9.81 | 4 |  | 8.281023208080452 | 0.3389767919195474 | 0.1149052654600682 |  | acids | 0.2 | 8.5 | 1.4 |  | 2.160194973531913 |  | [NAME] |  | 0.2564257964284409
 | propylamine | C3H9N | 7.96 |  | 10.6 | 4 |  | 7.491023208080453 | 0.4689767919195473 | 0.2199392313591504 |  | 1-alcohols | 0.2 | 7.7 | 1.4 |  | 2.071064194105915 | R2= | 0.9014991757699047
 | diethylamine | C4H11N | 6.73 |  | 11.09 | 5 |  | 7.009301781100643 | -0.2793017811006422 | 0.07800948492599105 |  | 2-ketones | 0.13 | 7.7 | 1.4 |  | 0.9692828788715084
 | butylamine | C4H11N | 6.28 |  | 10.78 | 5 |  | 7.319301781100643 | -1.039301781100643 | 1.080148192198969 |  | hydrocarbons | 0.13 | 6 | 1.4 |  | 0.5744921877647446
 | triethylamine | [NAME] | 6.51 |  | 11.01 | 7 |  | 7.089997726188757 | -0.5799977261887577 | 0.3363973623841291 |  |  |  |  |  | total= | 23.11099120012899
 | dipropylamine | [NAME] | 7.2 |  | 11 | 7 |  | 7.099997726188757 | 0.1000022738112429 | 0.0100004547674188
 | dibutylamine | C8H19N | 7 |  | 11.25 | 9 |  | 6.849999996328737 | 0.1500000036712628 | 0.02250000110137884
 | tributylamine | C12H27N | 8.28 |  | 10.89 | 13 |  | 7.209999999999997 | 1.070000000000002 | 1.144900000000004
thiols | methanethiol | CH4S | 8.98 |  |  | 2 |  | 8.821400404654003 | 0.1585995953459971 | 0.02515383164391402
 | ethanethiol | C2H6S | 8.97 |  |  | 3 |  | 9.409666321264675 | -0.4396663212646743 | 0.1933064740544118
 | 1-propanethiol | C3H8S | 8.9 |  |  | 4 |  | 9.491023208080453 | -0.5910232080804523 | 0.3493084324897096
 | 2-propanethiol | C3H8S | 9.45 |  |  | 4 |  | 9.491023208080453 | -0.04102320808045334 | 0.001682903601212173
 | 1-butanethiol | C4H10S | 8.85 |  |  | 5 |  | 9.499301781100643 | -0.6493017811006432 | 0.4215928029404676
 | 2-butanethiol | C4H10S | 9.74 |  |  | 5 |  | 9.499301781100643 | 0.2406982188993574 | 0.05793563258132296
 | 1-pentanethiol | C5H12S | 9.92 |  |  | 6 |  | 9.499956150325747 | 0.4200438496742525 | 0.176436835649166
 | 1-dodecanethiol | C12H26S | 9.61 |  |  | 13 |  | 9.499999999999998 | 0.1100000000000012 | 0.01210000000000027
thio- | methylthiomethane | C2H6S | 8.65 |  |  | 3 |  | 8.419175129552604 | 0.2308248704473961 | 0.05328012081705719
-ethers | [NAME] | C3H8S | 8.42 |  |  | 4 |  | 8.491968133545669 | -0.07196813354566878 | 0.005179412246047216
 | ethylthioethane | C4H10S | 8.41 |  |  | 5 |  | 8.499375277826891 | -0.08937527782689081 | 0.00798794028663392
 | propylthiopropane | C6H14S | 7.87 |  |  | 7 |  | 8.49999796553731 | -0.6299979655373091 | 0.3968974365811486
 | butylthiobutane | C8H18S | 8.03 |  |  | 9 |  | 8.499999996715186 | -0.4699999967151864 | 0.2208999969122753
 | pentylthiopentane | C10H22S | 9.44 |  |  | 11 |  | 8.499999999997094 | 0.9400000000029056 | 0.8836000000054626
 | methyldithiomethane | [NAME] | 7.91 |  |  | 4 |  | 8.491968133545669 | -0.5819681335456686 | 0.3386869084626291
 | methyldithioethane | C3H8S2 | 7.78 |  |  | 5 |  | 8.499375277826891 | -0.7193752778268907 | 0.5175007903485161
 | ethyldithioethane | C4H10S2 | 9.37 |  |  | 6 |  | 8.499960766080932 | 0.8700392339190675 | 0.7569682685584778
 | propyldithiopropane | C6H14S2 | 7.15 |  |  | 8 |  | 8.499999911397655 | -1.349999911397655 | 1.822499760773675
 | methyltrithiomethane | C2H6S3 | 8.78 |  |  | 5 |  | 8.499375277826891 | 0.2806247221731084 | 0.07875023469473429
 | ethyltrithioethane | C4H10S3 | 9 |  |  | 7 |  | 8.49999796553731 | 0.5000020344626908 | 0.2500020344668298
acids | formic acid | CH2O2 | 4.55 |  |  | 3 |  | 5.150005114407327 | -0.6000051144073275 | 0.3600061373149502
 | acetic acid | C2H4O2 | 6.84 |  |  | 4 |  | 6.3889504049423 | 0.4510495950577003 | 0.2034457372017154
 | propanoic acid | C3H6O2 | 7.45 |  |  | 5 |  | 7.233303633811351 | 0.216696366188649 | 0.04695731511936505
 | butanoic acid | C4H8O2 | 8.41 |  |  | 6 |  | 7.771771822890396 | 0.6382281771096041 | 0.4073352060566482
 | pentanoic acid | [NAME] | 8.32 |  |  | 7 |  | 8.097074191008897 | 0.2229258089911035 | 0.04969591631433795
 | hexanoic acid | C6H12O2 | 7.9 |  |  | 8 |  | 8.284709838529283 | -0.3847098385292824 | 0.1480016598612265
 | heptanoic acid | C7H14O2 | 7.56 |  |  | 9 |  | 8.388612288805277 | -0.8286122888052772 | 0.68659832515912
 | octanoic acid | C8H16O2 | 8.4 |  |  | 10 |  | 8.444072926705324 | -0.04407292670532392 | 0.001942422868372855
 | nonanoic acid | C9H18O2 | 8.72 |  |  | 11 |  | 8.472698969605556 | 0.2473010303944445 | 0.06115779963415396
 | decanoic acid | C10H20O2 | 8.06 |  |  | 12 |  | 8.487022549718521 | -0.4270225497185205 | 0.1823482579681063
 | dodecanoic acid | C12H24O2 | 8.61 |  |  | 14 |  | 8.497278236201181 | 0.1127217637988185 | 0.01270619603391663
esters | methyl formate | C2H4O2 | 4.03 |  |  | 4 |  | 3.865201091884357 | 0.1647989081156433 | 0.02715868011610826
 | methyl acetate | C3H6O2 | 5.21 |  |  | 5 |  | 4.847421548633402 | 0.3625784513665975 | 0.1314631333954001
 | ethyl formate | C3H6O2 | 4.73 |  |  | 5 |  | 4.847421548633402 | -0.117421548633402 | 0.0137878200834664
 | methyl propanoate | C4H8O2 | 5.52 |  |  | 6 |  | 5.719564673954883 | -0.1995646739548835 | 0.03982605909071897
 | ethyl acetate | C4H8O2 | 5.58 |  |  | 6 |  | 5.719564673954883 | -0.139564673954883 | 0.01947829821613281
 | propyl formate | C4H8O2 | 5.47 |  |  | 6 |  | 5.719564673954883 | -0.2495646739548834 | 0.06228252648620723
 | methyl butanoate | [NAME] | 8.33 |  |  | 7 |  | 6.472034548744422 | 1.857965451255578 | 3.452035618059343 | outlier: value excluded for sum of squared residues
 | ethyl propanoate | [NAME] | 7.04 |  |  | 7 |  | 6.472034548744422 | 0.5679654512555778 | 0.3225847538199522
 | propyl acetate | [NAME] | 6.24 |  |  | 7 |  | 6.472034548744422 | -0.232034548744422 | 0.05384003181102754
 | butyl formate | [NAME] | 5.97 |  |  | 7 |  | 6.472034548744422 | -0.5020345487444224 | 0.2520386881330159
 | ethyl butanoate | C6H12O2 | 7.64 |  |  | 8 |  | 7.106267716884317 | 0.5337322831156825 | 0.2848701500398791
 | propyl propanoate | C6H12O2 | 7.3 |  |  | 8 |  | 7.106267716884317 | 0.1937322831156827 | 0.03753219752121503
 | butyl acetate | C6H12O2 | 6.71 |  |  | 8 |  | 7.106267716884317 | -0.3962677168843172 | 0.1570281034447094
 | ethyl pentanoate | C7H14O2 | 7.59 |  |  | 9 |  | 7.6303707745592 | -0.04037077455920013 | 0.00162979943850976
 | propyl butanoate | C7H14O2 | 7.44 |  |  | 9 |  | 7.6303707745592 | -0.1903707745591996 | 0.03624103180626959
 | pentyl acetate | C7H14O2 | 7.51 |  |  | 9 |  | 7.6303707745592 | -0.1203707745592002 | 0.0144891233679818
 | methyl heptanoate | C8H16O2 | 7.16 |  |  | 10 |  | 8.056057853417721 | -0.8960578534177213 | 0.8029196766715745
 | ethyl hexanoate | C8H16O2 | 8.74 |  |  | 10 |  | 8.056057853417721 | 0.6839421465822788 | 0.4677768598715754
 | propyl pentanoate | C8H16O2 | 8.35 |  |  | 10 |  | 8.056057853417721 | 0.2939421465822782 | 0.08640198553739754
 | hexyl acetate | C8H16O2 | 6.5 |  |  | 10 |  | 8.056057853417721 | -1.556057853417721 | 2.421316043182967 | outlier: value excluded for sum of squared residues
 | ethyl heptanoate | C9H18O2 | 7.56 |  |  | 11 |  | 8.396534784214058 | -0.8365347842140585 | 0.6997904452000614
 | methyl nonanoate | C10H20O2 | 8.21 |  |  | 12 |  | 8.665094113056288 | -0.4550941130562869 | 0.2071106517384884
 | ethyl octanoate | C10H20O2 | 9.24 |  |  | 12 |  | 8.665094113056288 | 0.5749058869437125 | 0.3305167788425367
 | ethyl nonanoate | C11H22O2 | 8.92 |  |  | 13 |  | 8.874240990834126 | 0.04575900916587372 | 0.002093886919842515
 | ethyl decanoate | C12H24O2 | 9.32 |  |  | 14 |  | 9.035206098962684 | 0.2847939010373164 | 0.08110756606805276
 | methyl dodecanoate | C13H26O2 | 9.66 |  |  | 15 |  | 9.157730642828108 | 0.5022693571718921 | 0.2522745071538657
 | ethyl undecanoate | C13H26O2 | 9.28 |  |  | 15 |  | 9.157730642828108 | 0.1222693571718914 | 0.01494979570322754
 | ethyl dodecanoate | C14H28O2 | 9.68 |  |  | 16 |  | 9.250033397743625 | 0.4299666022563748 | 0.1848712790558917
aldehydes | methanal | CH2O | 6.06 |  |  | 2 |  | 5.463061325431319 | 0.5969386745686807 | 0.3563357811958132
 | ethanal | C2H4O | 6.73 |  |  | 3 |  | 7.116790059419938 | -0.3867900594199378 | 0.149606550066079
 | propanal | C3H6O | 7.57 |  |  | 4 |  | 7.937886557225363 | -0.3678865572253622 | 0.1353405189871297
 | butanal | C4H8O | 8.05 |  |  | 5 |  | 8.292382745503602 | -0.2423827455036012 | 0.0587493953178635
 | pentanal | C5H10O | 8.22 |  |  | 6 |  | 8.42945380337114 | -0.2094538033711402 | 0.04387089574663625
 | hexanal | C6H12O | 7.86 |  |  | 7 |  | 8.477754563117648 | -0.6177545631176473 | 0.3816207002526753
 | heptanal | C7H14O | 8.32 |  |  | 8 |  | 8.493446864041928 | -0.173446864041928 | 0.03008381464597906
 | octanal | C8H16O | 8.87 |  |  | 9 |  | 8.49818705463326 | 0.3718129453667398 | 0.1382448663422902
 | nonanal | C9H18O | 8.65 |  |  | 10 |  | 8.49952694122606 | 0.1504730587739402 | 0.02264214141678567
 | decanal | C10H20O | 9.05 |  |  | 11 |  | 8.499883157417973 | 0.5501168425820282 | 0.30262854049242
 | undecanal | C11H22O | 8.78 |  |  | 12 |  | 8.499972598691688 | 0.2800274013083115 | 0.07841534548348614
2-ketones | 2-propanone | C3H6O | 4.84 |  |  | 4 |  | 4.586187863136764 | 0.2538121368632362 | 0.06442060081908216
 | 2-butanone | C4H8O | 5.11 |  |  | 5 |  | 5.465884794011865 | -0.3558847940118648 | 0.1266539866088674
 | 2-pentanone | C5H10O | 5.81 |  |  | 6 |  | 6.141013750097661 | -0.3310137500976618 | 0.1095701027537173
 | 2-hexanone | C6H12O | 6.78 |  |  | 7 |  | 6.638879439202574 | 0.1411205607974262 | 0.01991501267978006
 | 2-heptanone | C7H14O | 6.85 |  |  | 8 |  | 6.993952137257645 | -0.1439521372576449 | 0.02072221782104383
 | 2-octanone | C8H16O | 7.77 |  |  | 9 |  | 7.239941927507737 | 0.5300580724922623 | 0.2809615602142124
 | 2-nonanone | C9H18O | 7.41 |  |  | 10 |  | 7.40601661654546 | 0.003983383454539968 | 1.586734374590277e-05
 | 2-decanone | C10H20O | 8.1 |  |  | 11 |  | 7.51554739271621 | 0.5844526072837901 | 0.3415848501608202
 | 2-undecanone | C11H22O | 7.66 |  |  | 12 |  | 7.586252590077759 | 0.07374740992224105 | 0.005438680470239057
1-alcohols | methanol | CH4O | 3.85 |  |  | 2 |  | 3.157774162207191 | 0.692225837792809 | 0.4791766105079563
 | ethanol | C2H6O | 4.54 |  |  | 3 |  | 4.665298750698403 | -0.1252987506984029 | 0.01569977692658052
 | 1-propanol | C3H8O | 5.62 |  |  | 4 |  | 5.787637425653613 | -0.1676374256536128 | 0.02810230647977057
 | 1-butanol | C4H10O | 6.31 |  |  | 5 |  | 6.552522115334988 | -0.2425221153349888 | 0.05881697642655761
 | 1-pentanol | C5H12O | 6.33 |  |  | 6 |  | 7.040310945441888 | -0.7103109454418881 | 0.504541639214549
 | 1-hexanol | C6H14O | 7.36 |  |  | 7 |  | 7.334996620090413 | 0.02500337990958723 | 0.0006251690069031503
 | 1-heptanol | C7H16O | 7.6 |  |  | 8 |  | 7.504972441961821 | 0.0950275580381783 | 0.009030236786699347
 | 1-octanol | C8H18O | 8.24 |  |  | 9 |  | 7.599095838094192 | 0.6409041619058078 | 0.4107581447481859
 | 1-nonanol | C9H20O | 7.15 |  |  | 10 |  | 7.649336651250707 | -0.4993366512507063 | 0.2493370912822694
 | 1-decanol | C10H22O | 7.74 |  |  | 11 |  | 7.675268478348563 | 0.0647315216514377 | 0.004190169895310548
 | 1-undecanol | C11H24O | 7.17 |  |  | 12 |  | 7.688243956803837 | -0.5182439568038371 | 0.2685767987636973
 | 1-dodecanol | C12H26O | 7.9 |  |  | 13 |  | 7.694551042671337 | 0.2054489573286631 | 0.04220927406743483
hydrocarbons | ethane | [NAME] | 2 |  |  | 2 |  | 1.742477525141452 | 0.2575224748585476 | 0.0663178250572713
 | propane | C3H8 | 2.57 |  |  | 3 |  | 2.724273438239864 | -0.1542734382398638 | 0.02380029374634908
 | butane | C4H10 | 3.69 |  |  | 4 |  | 3.573652880366309 | 0.1163471196336907 | 0.01353665224705634
 | pentane | [NAME] | 4.5 |  |  | 5 |  | 4.259131008320933 | 0.2408689916790667 | 0.05801787115249032
 | hexane | C6H14 | 4.66 |  |  | 6 |  | 4.785205519556619 | -0.1252055195566193 | 0.01567642212744298
 | heptane | C7H16 | 5.01 |  |  | 7 |  | 5.17315280976824 | -0.1631528097682402 | 0.02661883933527158
 | octane | C8H18 | 5.24 |  |  | 8 |  | 5.449832834226736 | -0.2098328342267362 | 0.04402981831962494
 | nonane | C9H20 | 5.9 |  |  | 9 |  | 5.641513190265769 | 0.2584868097342312 | 0.06681543080658064
 | decane | C10H22 | 6.13 |  |  | 10 |  | 5.770922038866592 | 0.3590779611334076 | 0.128936982171725
 | undecane | C11H24 | 5.93 |  |  | 11 |  | 5.85627069562302 | 0.07372930437697978 | 0.005436010323913329
 | dodecane | C12H26 | 5.69 |  |  | 12 |  | 5.911365654606046 | -0.2213656546060454 | 0.04900275303916299
 | tridecane | C13H28 | 5.67 |  |  | 13 |  | 5.946230500556792 | -0.2762305005567924 | 0.07630328943785611