_____________________________________________________________________________ Model of L_Lit _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 1016 40229.0280624 F=2321.9894861 Mean 1 25876.4627019 rsquare=0.998751 Total (corrected) 1015 14352.5653605 s=0.1540908 Regression 260 14334.6386707 55.1332257 Residual 755 17.9266899 0.023744 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = -0.29871362 0.0367045 8.13834 1.16486E-15 Number of C atoms 0.43060291 0.00505424 85.1964 <<0.00000001 Number of F atoms -0.23664887 0.0177741 13.3142 2.14584E-37 Number of O atoms 0.50255919 0.00839013 59.8989 <<0.00000001 Number of Cl atoms 0.65029597 0.0068798 94.5224 <<0.00000001 Number of Br atoms 1.256034 0.0199117 63.0802 <<0.00000001 Number of S atoms 1.0933433 0.0276078 39.6027 <<0.00000001 Number of N atoms 0.68441677 0.01084 63.1378 <<0.00000001 Number of I atoms 1.7672151 0.0376597 46.9259 <<0.00000001 Number of O- atoms 1.1504372 0.308459 3.72962 0.00020238 Number of Br- atoms3.4887137 0.158402 22.0244 <<0.00000001 Number of N+ atoms 1.2644951 0.0931533 13.5744 1.08508E-38 Number of Cl- atoms3.4287136 0.158402 21.6457 <<0.00000001 Number of C- atoms 1.4022548 0.155454 9.02039 9.16151E-19 Number of Cs+ atoms2.8987136 0.158402 18.2997 <<0.00000001 Number of F- atoms 3.0887136 0.158402 19.4992 <<0.00000001 Number of Si atoms -2.0764813 0.230516 9.00798 1.0174E-18 Number of He atoms -1.4422864 0.158402 9.10523 4.46032E-19 Number of I- atoms 4.4187136 0.158402 27.8956 <<0.00000001 Number of K+ atoms 2.5687137 0.158402 16.2164 <<0.00000001 Number of Li+ atoms1.6187136 0.158402 10.219 2.11593E-23 Number of N- atoms 1.70988 0.15826 10.8042 7.85098E-26 Number of Na+ atoms2.1017137 0.158402 13.2682 3.62344E-37 Number of Ne atoms -1.2762864 0.158402 8.05726 2.17801E-15 Number of As+ atoms2.4970615 0.187783 13.2976 2.59357E-37 Number of P+ atoms 2.2870615 0.187783 12.1793 6.01472E-32 Number of C+ atoms 2.5466716 0.155359 16.3922 <<0.00000001 Number of C(=O)-O pairs -0.27635849 0.0335257 8.24317 5.14546E-16 Number of C(H)(OH)!-C(H)(OH)! pairs 0.4202058 0.0366386 11.4689 1.01777E-28 Number of C(H)-C(H)(H) pairs -0.18004061 0.0228491 7.87956 8.42671E-15 Number of C(H)(CH3)!-N(CH3)! pairs -3.7721276 0.186875 20.1853 <<0.00000001 Number of C(H)*C(OH)* pairs 0.22343116 0.0137552 16.2434 <<0.00000001 Number of C(H)!-N(H)! pairs 0.29969579 0.0450459 6.65312 4.68448E-11 Number of C(H)*C(NH2)* pairs 0.29704615 0.0252014 11.7869 3.80617E-30 Number of C(=O)(CH3)-O pairs -0.430242 0.0604904 7.11256 2.14786E-12 Number of C(=O)(CH3)-O- pairs -1.7451977 0.249755 6.98763 5.0551E-12 Number of C(F)(F)-C(H)(F)(F) pairs 0.245717 0.042833 5.73663 0.000000012739 Number of C*C(H)* pairs 0.068060577 0.0133298 5.1059 0.000000393012 Number of C*C* pairs 0.11132232 0.0140677 7.91332 6.52959E-15 Number of C(H)(Cl)(Cl)(OH) 1.2369176 0.15561 7.94882 4.98846E-15 Number of C*-C(H)(CH3)(CH3) pairs -0.27519107 0.0535182 5.14201 0.000000326047 Number of C(H)(H)-C(H)(H)(OH) pairs 0.28596836 0.026309 10.8696 4.13919E-26 Number of C(F)(F)-C(H)(H)(OH) pairs 0.56727433 0.0717645 7.90467 6.97134E-15 Number of C*-N(H)! pairs 0.69824493 0.129205 5.40415 0.0000000811491 Number of C(H)=C(H) pairs 0.48866302 0.0515948 9.47116 1.87736E-20 Number of C(=O)(CH3)-C(CH3)(CH3) pairs -0.71948481 0.15492 4.64424 0.00000386136 Number of C(H)(OH)-C(H)(H)(OH) pairs 0.64488906 0.0698467 9.23293 1.49388E-19 Number of C(NH2)*N* pairs 0.20985389 0.0427906 4.9042 0.00000109184 Number of C(H)(CH3)(CH3)-N(H) pairs -0.4396438 0.0508195 8.65109 1.96899E-17 Number of C(H)!-N(CH3)(CH3) pairs 2.5094216 0.160489 15.6361 <<0.00000001 Number of O-S(=O)(=O) pairs -2.5752032 0.177866 14.4784 2.50832E-43 Number of C(=O)-N(H)(CH3) pairs 0.36622623 0.0799612 4.58005 0.00000522553 Number of C(=O)(=O)-1.2710496 0.155566 8.1705 9.07444E-16 Number of C(F)(F)(Cl)-O pairs -0.27255267 0.0584496 4.66304 0.00000353142 Number of C*S(=O)(=O)* pairs -4.6760736 0.619446 7.5488 9.75902E-14 Number of N(H)-S(=O)(=O) pairs -4.3574662 1.31239 3.32025 0.000931387 Number of C!-C(CH3)! pairs 0.62958652 0.122653 5.13307 0.000000341525 Number of C(OH)-C(H)(H) pairs 0.27714205 0.0530148 5.22764 0.000000208406 Number of C=N pairs-0.83347785 0.159978 5.20995 0.000000228717 Number of C(=O)*N(H)* pairs -0.39180601 0.0686449 5.70773 0.0000000150218 Number of S(=O)(CH3)(CH3) 1.1195633 0.157019 7.13013 1.90237E-12 Number of C(H)(H)(OH)-C(H)(H)(OH) pairs 0.75130111 0.110406 6.80489 1.72615E-11 Number of C(=O)(NH2)-O pairs 0.8255955 0.0823573 10.0246 1.28639E-22 Number of C(=O)=N pairs -0.36524895 0.0423553 8.62345 2.46656E-17 Number of C(H)(Cl)!-C(H)(Cl)! pairs 0.13498594 0.0264763 5.09837 0.000000408548 Number of N(#N) -2.04812 0.15826 12.9415 1.44118E-35 Number of C(H)(H)-O(NO2) pairs -0.76746166 0.0901868 8.50969 6.1946E-17 Number of N(=O)(#N)-1.4086791 0.157992 8.91611 2.20211E-18 Number of O(=O) -1.4294047 0.158165 9.03744 7.9314E-19 Number of C(H)(H)-C(=O)(NH2) pairs 0.69321638 0.0701757 9.8783 4.90896E-22 Number of C(=O)(=O)-N(H) pairs -4.0452757 0.335531 12.0563 2.23056E-31 Number of C!-O pairs 2.0623055 0.182896 11.2758 7.2469E-28 Number of S(H)(H)(=O)(=O) -1.0217481 0.159465 6.40735 0.000000000226233 Number of C(=O)(NH2)(NH2) 1.124676 0.156034 7.20791 1.1078E-12 Number of C(H)-C(CH3)! pairs -1.7246721 0.212927 8.09981 1.5693E-15 Number of C*-C! pairs -0.40278807 0.045344 8.88294 2.90571E-18 Number of C(Br)(OH)-C(H)(H)(OH) pairs 0.92564607 0.157533 5.87587 0.00000000569861 Number of C(F)(F)-C(H)(H)(Cl) pairs 0.61633426 0.159581 3.86219 0.00011949 Number of C(H)(F)(F)-C(H)(H)(Cl) pairs 0.60500282 0.154669 3.9116 0.0000977878 Number of C(F)*C(F)* pairs 0.074311361 0.0203313 3.65502 0.000270339 Number of C(F)*C(H)* pairs 0.04633664 0.0170345 2.72016 0.00663645 Number of C(H)(H)(Cl)-C(H)(H)(Cl) pairs 0.29599422 0.0905885 3.26746 0.00112155 Number of C*-C(H)(H)(CH3) pairs -0.10235878 0.0461064 2.22006 0.0266352 Number of C(Cl)=C(H)(H) pairs 0.65233022 0.155326 4.19976 0.0000290672 Number of C*-O- pairs -3.0530331 0.502552 6.07505 0.00000000175049 Number of C*-C(H)(H)(Cl) pairs 0.35903293 0.0788003 4.55624 0.00000584046 Number of C*-C(CH3)(CH3) pairs -0.40388367 0.157106 2.57077 0.0102888 Number of C(=O)(NH2)(CH3) 0.80394346 0.154878 5.19081 0.000000252851 Number of C*-N(H) pairs 0.43982679 0.0407949 10.7814 9.81263E-26 Number of C(H)(CH3)!-O! pairs -0.10863167 0.0258102 4.20886 0.0000279398 Number of B- atoms 1.3797615 0.187783 7.34765 4.14055E-13 Number of C#C(H) pairs -0.27369237 0.0781001 3.50438 0.000477645 Number of C(=O)!-C(H)(H)! pairs 0.67848843 0.114829 5.9087 0.00000000470224 Number of C(F)(F)(F)-O pairs -0.33557284 0.116755 2.87416 0.00413551 Number of C(H)(OH)(OH)-C(Cl)(Cl)(Cl) pairs 0.57891321 0.156386 3.70182 0.000225575 Number of C(Cl)(Cl)(Cl)(NO2) -0.75635427 0.157058 4.81578 0.00000168934 Number of C(H)*N(H)* pairs -2.5546713 1.00894 2.53204 0.0114901 Number of C(H)(H)!-C(H)(OH)! pairs 0.20110555 0.0402239 4.99965 0.000000676295 Number of C!-C(H)(H) pairs 0.56412303 0.0574612 9.81746 8.52923E-22 Number of C(F)(F)(Br)(Br) -0.5034672 0.115374 4.36378 0.00001409 Number of C(H)#C(H) pairs -0.76408052 0.154813 4.9355 0.000000933996 Number of C(H)(H)-N* pairs -3.1896341 0.252422 12.6361 4.24919E-34 Number of C!=N(NO2) pairs -1.1239852 0.163639 6.86869 1.12788E-11 Number of C(H)!-N(H) pairs -0.68814015 0.1352 5.0898 0.000000426964 Number of C(H)(H)(H)(H) -0.64693123 0.155352 4.1643 0.0000338842 Number of C(H)-O(CH3) pairs -0.53861016 0.155464 3.46454 0.00055334 Number of C!-C(H) pairs -0.93402886 0.124017 7.53147 1.10673E-13 Number of C!=C! pairs 0.90706974 0.144327 6.28484 0.000000000486432 Number of C(=S)(NH2)-N(H) pairs -0.96064007 0.161854 5.93523 0.0000000040233 Number of C(H)(H)!-N* pairs 0.66409481 0.28217 2.35352 0.0187863 Number of C(OH)-C(CH3)(CH3)(CH3) pairs -0.98185259 0.192161 5.10954 0.000000385686 Number of C(F)(F)(F)(F) -0.39786714 0.157614 2.52432 0.0117438 Number of C*S* pairs 1.7809609 0.133478 13.3427 1.55094E-37 Number of C(H)(H)(CH3)-O pairs -0.16643149 0.0242034 6.87637 1.07137E-11 Number of C(H)!-O(CH3) pairs -3.3904102 0.348222 9.73636 1.77356E-21 Number of C(OH)(CH3)-C(F)(F)(F) pairs 0.33310977 0.0779622 4.27271 0.0000211267 Number of C(H)(OH)-C(F)(F)(F) pairs 0.22741123 0.0557746 4.07732 0.0000491198 Number of C(F)(F)(F)-C(H)(OH)(CH3) pairs 0.58027089 0.154726 3.75032 0.000186598 Number of C(H)*C(CH3)* pairs 0.045760706 0.0118931 3.84766 0.000126693 Number of C(H)(H)-C(H)(CH3)(CH3) pairs -0.087456092 0.0357703 2.44493 0.014657 Number of Ar atoms -0.38928637 0.158402 2.45759 0.0141538 Number of C*-O! pairs -2.0182889 0.199519 10.1158 5.53565E-23 Number of C(H)!-N(CH3)! pairs 0.30275699 0.0723429 4.18502 0.0000309837 Number of C(H)(CH3)(CH3)-O pairs -0.22878784 0.0771174 2.96675 0.00308023 Number of C(#N)(NH2) 0.57223517 0.156078 3.66635 0.000258795 Number of C(H)(H)=C(H)(H) pairs -0.54508054 0.154813 3.52089 0.00044921 Number of C(CH3)!-N! pairs -1.439255 0.188406 7.63911 5.04464E-14 Number of O-P(=O) pairs 0.22314356 0.0553564 4.03104 0.0000596846 Number of C(=O)(CH3)-N(CH3)(CH3) pairs 0.66773766 0.154856 4.31199 0.0000177564 Number of C(OH)(CH3)(CH3)-C(OH)(CH3)(CH3) pairs 0.64089388 0.154984 4.13523 0.0000383903 Number of C(H)!-C(=O)(CH3) pairs 0.50560796 0.190421 2.65521 0.00805013 Number of C*-S(=O)(=O)! pairs -0.45643336 0.159318 2.86491 0.00425724 Number of C(CH3)(CH3)(CH3)-O pairs -0.47285369 0.158026 2.99225 0.00283625 Number of C(H)(I)(I)(I) 0.79442334 0.189693 4.18795 0.0000305938 Number of Xe atoms 0.67671365 0.158402 4.27213 0.000021181 Number of C(CH3)!=N! pairs 2.0641253 0.323367 6.38323 0.000000000263303 Number of C(OH)(CH3)(CH3)(CH3) -0.29588363 0.109631 2.69891 0.00707215 Number of C(H)(H)-C(H)(Br) pairs 0.17144985 0.0652622 2.62709 0.0087416 Number of C(H)(H)-C(H)(=O) pairs 0.17480405 0.0503355 3.47278 0.000536819 Number of C(H)*O* pairs -0.48586586 0.199502 2.4354 0.0150467 Number of C(H)(H)-S(=O) pairs 1.1859124 0.176541 6.7175 3.07454E-11 Number of C(H)!=N! pairs 0.13504036 0.0305932 4.41406 0.0000112306 Number of C-C* pairs 0.20023009 0.0596199 3.35844 0.00081296 Number of C(H)(F)-C(F)(F)(F) pairs 0.202663 0.0555488 3.64838 0.000277329 Number of C!-C(H)(H)(CH3) pairs 1.3216418 0.213296 6.19628 0.000000000839083 Number of C(=O)(NH2)-N(H) pairs 0.38848722 0.100545 3.8638 0.000118716 Number of C(CH3)!-N(CH3)! pairs 0.73555923 0.156122 4.71144 0.00000280188 Number of C(H)(H)!-N! pairs 0.7086271 0.0985167 7.19297 1.22956E-12 Number of C(H)(H)-N(H) pairs 0.079831332 0.0313804 2.54399 0.0111067 Number of C(CH3)!-N(H)! pairs 0.42307189 0.0534166 7.92024 6.19643E-15 Number of C*-N(H)(CH3) pairs 0.31780028 0.115251 2.75746 0.00592982 Number of C(H)(H)-C(H)(H) pairs 0.029918209 0.00512718 5.83521 0.00000000722005 Number of C*O* pairs 0.50797892 0.0952845 5.33118 0.000000120249 Number of C(CH3)*C(CH3)* pairs 0.1404179 0.0410466 3.42094 0.00064891 Number of C(H)!-C(Cl)(Cl)(Cl) pairs -0.56173736 0.171859 3.26859 0.00111714 Number of C(=S)-N(H) pairs 0.64072806 0.158684 4.03775 0.0000580282 Square_root_of_Number of consecutive carbons 0.19204198 0.0232558 8.2578 4.58769E-16 Number of C(H)(CH3)-N(CH3)(CH3) pairs 0.60946417 0.127007 4.79867 0.00000183665 Number of C(H)(H)-N+ pairs 0.1911957 0.0481673 3.96941 0.0000771269 Number of C(H)(=O)-N(H) pairs 0.45489353 0.156453 2.90755 0.00372201 Number of C(H)(CH3)-N pairs -0.66404384 0.142811 4.6498 0.00000376083 Number of C!-C(=O)! pairs -0.26636842 0.0651438 4.08893 0.000046764 Number of C*-C(H)(Cl)(Cl) pairs 0.41577169 0.155364 2.67611 0.00756813 Number of C atoms crossed with Number of N- atoms 1.1028454 0.221208 4.98555 0.000000726257 Number of C atoms crossed with Number of C(H)!-C(H)(H) pairs 0.010152866 0.00358658 2.83079 0.00473493 Number of C atoms crossed with Number of C(H)*N(H)* pairs 0.80228984 0.218333 3.67462 0.000250659 Number of C atoms crossed with Number of C*-O! pairs 0.13441584 0.0160599 8.36966 1.89733E-16 Number of C atoms crossed with Number of C*-C(=O) pairs 0.023227245 0.00333876 6.95685 6.22919E-12 Number of C atoms crossed with Number of C(=O)-N pairs 0.033905108 0.00588175 5.76446 0.0000000108616 Number of F atoms crossed with Number of C(H)-C(H)(H) pairs 0.32153708 0.0558202 5.76022 0.0000000111288 Number of F atoms crossed with Number of C*C(H)* pairs -0.016739912 0.00325224 5.1472 0.000000317388 Number of F atoms crossed with Number of N(H)-S(=O)(=O) pairs -0.78670216 0.167627 4.69316 0.00000305851 Number of F atoms crossed with Square_root_of_Number of consecutive carbons 0.05088285 0.00943122 5.39515 0.0000000852063 Number of O atoms crossed with Number of O- atoms 0.56687057 0.175944 3.22188 0.00131402 Number of O atoms crossed with Number of C(H)*C(NH2)* pairs 0.088551231 0.0193033 4.58737 0.00000504925 Number of O atoms crossed with Number of C(H)-C(H)(H)(OH) pairs 0.25944993 0.0208441 12.4472 3.34891E-33 Number of O atoms crossed with Number of C*-O! pairs 0.45911336 0.0767778 5.97976 0.00000000309223 Number of O atoms crossed with Number of N-N! pairs 0.14205821 0.0402266 3.53145 0.00043186 Number of O atoms crossed with Number of C(OH)!-C(H)(H)! pairs 0.092753358 0.0104667 8.86175 3.46702E-18 Number of O atoms crossed with Number of C(H)(H)-N(H) pairs 0.15471907 0.0249325 6.20552 0.000000000792967 Number of O atoms crossed with Number of C(H)*C(Cl)* pairs 0.03990382 0.00931793 4.28248 0.0000202359 Number of Cl atoms crossed with Number of S atoms 0.10486905 0.0424408 2.47095 0.0136389 Number of Cl atoms crossed with Number of C(H)*C(CH3)* pairs 0.11863513 0.0359614 3.29896 0.00100416 Number of I atoms crossed with Number of C*C(H)* pairs 0.1602775 0.0418507 3.82974 0.000136141 Number of O- atoms crossed with Number of C*C(H)* pairs 1.6115851 0.211215 7.63006 5.39105E-14 Number of O- atoms crossed with Number of C*-C(=O) pairs -3.5695968 0.488582 7.30603 5.56024E-13 Number of C(H)*C(NH2)* pairs crossed with Number of C(=O)*N(H)* pairs 0.40042117 0.168749 2.37288 0.0178353 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)!-C(CH3)(CH3)! pairs -0.1964374 0.0530741 3.70119 0.000226126 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)(H)!-N! pairs -0.042525783 0.0102402 4.15284 0.0000355974 Number of C*C(H)* pairs crossed with Number of C*C(H)* pairs 0.011497465 0.00179865 6.39229 0.000000000248735 Number of C*C(H)* pairs crossed with Number of C(F)*C(H)* pairs 0.068874419 0.0112946 6.09798 0.00000000152474 Number of C*C(H)* pairs crossed with Number of C(H)-C(Cl)(Cl)(Cl) pairs -0.084945068 0.0198914 4.27044 0.0000213393 Number of C*-N(H)! pairs crossed with Number of C*-N(H)! pairs -0.24701628 0.0948068 2.60547 0.00930912 Number of C(H)(H)(CH3)-S(=O)(=O) pairs crossed with Square_root_of_Number of consecutive carbons -0.28261691 0.0307074 9.20354 1.92367E-19 Number of C(=O)!-C(H)(H)! pairs crossed with Number of C(=O)!-C(H)(H)! pairs -0.28458056 0.0699814 4.06651 0.0000514149 Number of C(H)(H)(CH3)-O pairs crossed with Number of C(=O)-N(H) pairs 0.35743898 0.0948782 3.76735 0.000174485 Number of C(H)*C(CH3)* pairs crossed with Number of C*C(CH3)* pairs 0.17653392 0.024374 7.24272 8.6827E-13 Number of C(H)!-N(CH3)! pairs crossed with Number of C(H)(H)!-N(CH3)! pairs -0.61681503 0.130273 4.7348 0.00000250399 Number of C(H)(H)!-N! pairs crossed with Square_root_of_Number of consecutive carbons -0.17331754 0.0330498 5.24413 0.000000191056 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(H)*C(Cl)* pairs 0.17918725 0.0287333 6.23623 0.0000000006567 Number of S(=O)(=O)(OH)(CH3) 0.54104787 0.15812 3.42176 0.000646992 Number of C(H)*C(NO2)* pairs -0.18613675 0.0366843 5.07401 0.000000463033 Number of C(H)=C(CH3) pairs 0.78844064 0.267187 2.95089 0.00324136 Number of C(H)(Cl)-C(F)(F)(F) pairs 0.32666194 0.0927441 3.52219 0.000447043 Number of C(F)(F)-C(H)(H) pairs -1.7910264 0.380313 4.70935 0.00000283018 Number of C(F)(F)-C(F)(F)(Br) pairs -0.17821272 0.0666305 2.67464 0.00760121 Number of Cl(=O)(=O)(=O) -1.151559 0.248908 4.62644 0.00000420073 Number of C(F)(F)-C(H)(F)(Cl) pairs 0.25371975 0.0798328 3.17814 0.00152705 Number of C(H)(H)(OH)-C(H)(H)(Cl) pairs 0.4290643 0.154777 2.77215 0.00567067 Number of C(H)(H)-C(F)(F)(F) pairs 0.17090899 0.050323 3.39624 0.000709663 Number of C(H)*C(H)* pairs 0.016653458 0.00594305 2.80217 0.00517255 Number of C(H)(F)(Cl)-C(H)(F)(Cl) pairs 0.40470687 0.154865 2.61329 0.00910008 Number of C(F)(F)(F)-C(H)(H)(OH) pairs 0.38142926 0.155044 2.46013 0.0140544 Number of C(CH3)*C(NH2)* pairs 0.26330528 0.11385 2.31275 0.0209358 Number of C(H)(CH3)-C(H)(H)(OH) pairs 0.35688069 0.112108 3.18336 0.00150003 Number of C(=O)-O(CH3) pairs -0.44490322 0.0400592 11.1062 3.98035E-27 Number of C(OH)*C(CH3)* pairs 0.2472522 0.110282 2.24199 0.0251771 Number of C(H)(H)-N pairs -0.087317854 0.0346673 2.51874 0.0119304 Number of C*C(=O)* pairs -0.10655164 0.0331441 3.2148 0.00134652 Number of C*-N(CH3)! pairs 0.24455252 0.101203 2.41645 0.0158482 Number of C(OH)*C(OH)* pairs 0.15160155 0.071977 2.10625 0.0354276 Number of C(H)(H)(Cl)(Cl) 0.39447683 0.155568 2.53572 0.0113709 Number of C(H)(=O)-O pairs -0.26990658 0.110403 2.44475 0.0146645 Number of C(Cl)=C(Cl)(Cl) pairs -0.20677882 0.0793815 2.60487 0.00932521 Number of I(I) 0.44528335 0.172926 2.57499 0.010165 Number of C(H)(OH)-C(=O)(OH) pairs 0.38642213 0.15878 2.43369 0.0151174 Number of C(=O)(CH3)-O(CH3) pairs -0.35880181 0.155049 2.31412 0.0208602 Number of C!-S! pairs -0.36554685 0.132638 2.75598 0.0059565 Number of C(#N)-C(H)(H) pairs 0.16920449 0.0649977 2.60324 0.00936952 Number of C(H)(Br)(Br)(Br) -0.45903328 0.164495 2.79056 0.00536032 Number of C(H)(H)!-N(H)! pairs 0.069360517 0.023586 2.94075 0.0033485 Number of C(F)(F)(F)-C(H)(Cl)(Br) pairs -0.26434153 0.110961 2.38228 0.017389 Number of C(H)(CH3)-C(H)(H)(CH3) pairs -0.13758731 0.0503893 2.73049 0.00643364 Number of C(H)(H)(H)(CH3) -0.34208053 0.154813 2.20963 0.0273533 Number of C(H)(H)-N(CH3) pairs 0.20130649 0.0844594 2.38347 0.0173334 Number of C(=O)-C(CH3)(CH3) pairs -0.54965514 0.21391 2.56956 0.0103245 Number of C(=O)!-O! pairs 0.33910289 0.0907264 3.73764 0.00019612 Number of C(H)(CH3)(CH3)-N pairs -0.1948211 0.0926747 2.1022 0.0357812 Number of C(H)-C(=O)(OH) pairs -0.1628229 0.0728396 2.23536 0.0256105 Number of C atoms crossed with Number of N(H)-S(=O)(=O) pairs 0.30438969 0.118101 2.57736 0.0100961 Number of C(H)(CH3)(CH3)(NO2) -0.34325671 0.155191 2.21183 0.0272004 Number of C atoms crossed with Number of C(H)(H)(F)-O pairs -0.51788592 0.164802 3.14247 0.00172386 Number of C atoms crossed with Number of C(H)=C(CH3) pairs -0.041746024 0.0202925 2.05721 0.0399207 Number of C atoms crossed with Number of C(F)(F)-C(H)(H) pairs 0.23671353 0.0645112 3.66934 0.000255822 Number of F atoms crossed with Number of C(H)(H)(F)-O pairs 0.32966405 0.0867105 3.8019 0.000152152 Number of O atoms crossed with Number of C*-C(=O)(NH2) pairs 0.25247467 0.0375452 6.72456 2.93528E-11 Number of O atoms crossed with Number of O atoms crossed with Number of O- atoms 0.10125 0.0333616 3.03492 0.00246727 Number of Cl atoms crossed with Number of C*-N(H) pairs -0.19392584 0.0486232 3.98834 0.0000713116 Number of O- atoms crossed with Number of C(H)*C(H)* pairs 0.31134796 0.0869684 3.58001 0.000359839 Number of C(=O)-O pairs crossed with Number of C(H)(H)-N(H) pairs -0.3137413 0.13742 2.28308 0.0226314 Number of C(H)-C(H)(H) pairs crossed with Number of C(H)(H)-N(H) pairs 0.097117886 0.0429809 2.25956 0.0240599 Number of C(H)*C(OH)* pairs crossed with Number of C(H)(CH3)!-O! pairs -0.23425953 0.0660409 3.54719 0.00040716 Number of C(H)*C(OH)* pairs crossed with Number of C*-O! pairs -0.51536858 0.195189 2.64035 0.00840913 Number of C(=O)(CH3)-O pairs crossed with Number of C(=O)(CH3)-O pairs 0.082447082 0.0315929 2.60967 0.00919641 Number of C(=O)(CH3)-O pairs crossed with Number of C*C(H)* pairs 0.10751688 0.0489308 2.19733 0.0282224 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)(H)-C(H)(H) pairs -0.072581038 0.0238304 3.04573 0.0023811 Number of C(H)(H)!-C(H)(H)! pairs crossed with Square_root_of_Number of consecutive carbons 0.018278234 0.002333 7.83464 1.18145E-14 Number of C(H)(H)-C(H)(H)(NH2) pairs crossed with Number of C(OH)*C(OH)* pairs 0.44395018 0.17002 2.61117 0.00915636 Square_root_of_Number of consecutive carbons crossed with Number of C atoms crossed with Number of C(H)!-C(H)! pairs 0.0042912439 0.000489618 8.76448 7.76492E-18 Number of C atoms crossed with Number of C*-O! pairs crossed with Number of O atoms crossed with Number of C*-O! pairs -0.01396474 0.00333514 4.18716 0.0000306992 Number of F atoms crossed with Number of C*C(H)* pairs crossed with Number of O atoms crossed with Number of C(H)*C(Cl)* pairs -0.097934544 0.0313827 3.12065 0.00185547 ------------------------------------------------------------------ note: response variable: L_Lit Printout of response values, predicted values and residuals: observed predicted residual (R) Limonene 4.7249999 4.602191 0.12280922 (R)-Isoflurane 1.969 1.9207523 0.048247762 (S)-Isoflurane 1.969 1.9207523 0.048247762 (S)-Limonene 4.7249999 4.602191 0.12280922 1,1,1,2,2,3,3,4,4-Nonafluoro0.69999999 0.83955038 -0.13955034 1,1,1,2,2,3-Hexafluoropropan0.42199999 0.43461838 -0.012618369 1,1,1,2,2-Pentafluoropropane0.51599997 0.58313555 -0.067135565 1,1,1,2,3,3,3-Heptafluoropro0.64499998 0.69142717 -0.04642719 1,1,1,2-tetrachloroethane 3.4300001 3.4352643 -0.00526436 1,1,1,2-Tetrafluoro-2-chloro1.9 2.0816519 -0.18165188 1,1,1,2-Tetrafluoro-2-chloro1.0599999 0.82561785 0.23438214 1,1,1,2-Tetrafluoroethane 0.403 0.17532191 0.22767809 1,1,1,3,3,3-Hexafluoro-2-met2.0339999 2.0339999 5.4889426E-13 1,1,1,3,3,3-Hexafluoropropan1.392 1.392 5.5289107E-13 1,1,1,3,3,3-Hexafluoropropan0.66600001 0.77643633 -0.11043635 1,1,1,3,3-Pentafluoro-3-brom2.1059999 2.0100787 0.095921434 1,1,1,3,3-Pentafluoro-3-chlo1.5 1.4043405 0.095659494 1,1,1-trichloroethane 2.5680001 2.7849684 -0.2169684 1,1,1-Trifluoro-2,2-dibromoe2.8889999 2.8520796 0.036920417 1,1,1-Trifluoro-2,2-dichloro1.7460001 1.6406034 0.10539652 1,1,1-Trifluoro-2,2-dichloro2.0550001 2.3516707 -0.29667085 1,1,1-Trifluoro-2,3-dibromop3.316 3.3922379 -0.076237969 1,1,1-Trifluoro-2-bromopropa2.1600001 2.136204 0.023796039 1,1,1-Trifluoro-2-chloro-2-b1.982 1.982 5.2224891E-13 1,1,1-Trifluoroethane 0.324 0.34001157 -0.016011562 1,1,1-Trifluropropan-2-ol 1.9630001 1.9630001 5.9374727E-13 1,1,2,2,3,3,4,4-Octafluorobu1.456 1.2201505 0.23584947 1,1,2,2,3,3-Hexafluoropropan0.62099999 0.92605239 -0.30505237 1,1,2,2,3-Pentafluoro-1,3-di2.244 2.1374471 0.10655276 1,1,2,2-tetrachloroethane 3.635 3.4352643 0.19973564 1,1,2,2-Tetrafluoro-1-bromoe1.54 1.431356 0.10864408 1,1,2,2-Tetrafluoro-3-bromop2.3599999 2.2334037 0.12659623 1,1,2,2-Tetrafluoro-3-chloro3.02 2.8836997 0.13630028 1,1,2,2-Tetrafluoro-3-chloro2.244 2.244 5.8530958E-13 1,1,2,2-tetrafluoroethane 0.39399999 0.17532191 0.2186781 1,1,2,3,4,4-Hexafluorobutane1.348 0.99848288 0.34951714 1,1,2,4,4-Pentafluorobutane 1.2 1.1333661 0.066633947 1,1,2-trichloroethane 3.0139999 2.7849684 0.22903159 1,1,2-trichlorotrifluoroetha2.0799999 2.2908995 -0.21089943 1,1,2-Trifluoro-1,2-dibromoe2.8659999 2.8520796 0.013920416 1,1,2-Trifluoro-1,2-dichloro1.83 1.6406034 0.18939653 1,1,2-Trifluoro-1-bromo-2-ch2.227 2.2463415 -0.019341528 1,1,2-Trifluoro-1-chloro-2-b2.21 2.2463415 -0.036341529 1,1,2-Trifluoroethane 0.51300001 0.34001157 0.17298844 1,1,2-Trifluorotrichloroetha2.21 2.2908995 -0.080899425 1,1-dichloroethane 2.1975 2.1346724 0.06282755 1,1-dichloroethylene 1.915 2.1346724 -0.21967246 1,1-Diethoxyethane 3.1029999 3.2287476 -0.12574756 1,1-Difluoro-1,2,2-trichloro2.5 2.4555891 0.044410914 1,1-Difluoro-1,2-dichloro-2-2.9530001 3.0613272 -0.10832714 1,1-Difluoro-1,2-dichloroeth2.1199999 1.8052931 0.31470686 1,1-Difluoro-1,2-dichloropro2.28 2.3292789 -0.049279056 1,1-Difluoro-1-bromo-2-chlor2.54 2.4110312 0.12896882 1,1-Difluoro-1-chloro-2-brom2.49 2.4110312 0.078968816 1,1-Difluoro-1-chloro-2-brom2.8399999 2.9350171 -0.095017113 1,1-Difluoro-1-chloroethane 1.081 1.1549972 -0.073997177 1,1-Difluoro-1-chloropropane1.627 1.6789831 -0.051983099 1,1-Difluoro-2-chloroethane 1.76 1.76 5.6021854E-13 1,1-Difluroethane 0.56999999 0.5047012 0.065298781 1,2,3,4-Tetrachlorohexafluor3.638 3.5996666 0.038333304 1,2,3,4-tetrahydronaphthalen5.2030001 5.1314015 0.071598291 1,2,3,4-Tetramethylbenzene 5.1300001 5.0799208 0.050079294 1,2,3,5-Tetrachlorobenzene 5.4400001 5.3564925 0.083507545 1,2,3-Trichlorobenzene 4.8600001 4.7395034 0.12049659 1,2,3-Trichloropentafluoropr2.4200001 2.5340235 -0.11402343 1,2,3-Trimethylbenzene 4.5139999 4.5255532 -0.011553358 1,2,4,5-Tetrachlorobenzene 5.0599999 5.3564925 -0.29649246 1,2,4-Trichlorobenzene 4.6900001 4.7228498 -0.032849953 1,2,4-Trifluorobenzene 2.8010001 2.6955845 0.10541557 1,2,4-Trimethylbenzene 4.4109998 4.424922 -0.01392199 1,2-Dichlorobenzene 4.5180001 4.1058607 0.41213909 1,2-Dichloroethane 2.573 2.4306667 0.14233333 1,2-dichloroethylene (Cis) 2.28 2.4306667 -0.15066667 1,2-dichloroethylene (Trans)2.089 2.1346724 -0.04567245 1,2-dichloropropane 2.8299999 2.6263134 0.20368655 1,2-Dichlorotetrafluoroethan1.427 1.4759138 -0.048913814 1,2-Difluoro-1,1,2-trichloro2.54 2.4555891 0.084410913 1,2-Difluoro-1,2-dichloroeth2.21 2.21 5.0182081E-13 1,2-Difluorobenzene 2.8429999 2.74823 0.094770074 1,2-Difluorotetrachloroethan3.03 3.105885 -0.075885043 1,2-Dimethylbenzene 3.9389999 3.9361045 0.002895413 1,3,5-Tri(trifluoromethyl)be3.0769999 3.0848951 -0.0078951381 1,3,5-Trichlorobenzene 4.6900001 4.7061963 -0.016196497 1,3,5-Trifluorobenzene 2.641 2.6972928 -0.056292895 1,3,5-Trimethylbenzene 4.3439999 4.3593721 -0.015372045 1,3-Dibromopropane 3.872 3.8377895 0.034210443 1,3-Dichlorobenzene 4.1929998 4.0892076 0.10379254 1,3-Dichloropropan-2-ol 3.3640001 3.3640001 5.1292304E-13 1,3-Diisopropylbenzene 5.1700001 5.3508244 -0.18082444 1,3-Dimethoxybenzene 5.0219998 5.1111417 -0.089141488 1,3-Dimethylbenzene 3.839 3.8705547 -0.031554643 1,4-Benzoquinone 3.4920001 3.7937338 -0.30173391 1,4-Dibromobutane 4.3530002 4.3497682 0.0032318428 1,4-Dibromooctafluorobutane 2.9820001 2.8843591 0.097640887 1,4-Dichlorobenzene 4.0949998 4.0892076 0.0057925433 1,4-Difluorobenzene 2.766 2.7499385 0.01606161 1,4-Dimethoxybenzene 5.0440001 5.1111417 -0.067141488 1,4-Dimethylbenzene 3.839 3.8705547 -0.031554643 1,4-Dioxane 2.6199999 2.7521033 -0.13210338 1,4-Divinylbenzene 4.9000001 5.0400009 -0.14000079 1,5-Dibromopentane 4.848 4.8556242 -0.007624228 1,5-dimethylcyclooctadiene 4.8119998 4.6931109 0.11888927 1,5-Hexadiene 2.45 2.4251456 0.024854397 1,6-Dibromohexane 5.3280001 5.3571315 -0.029131277 1,8-Cineole 4.6880002 4.7635736 -0.075573809 1-Bromo-1,1,2,2,3,3,4,4,5,5,2.7650001 2.7347047 0.030295348 1-Bromo-2,2-difluoropropane 2.4300001 2.2847211 0.14527884 1-Bromo-4-chlorobutane 4.007 3.74403 0.26296991 1-Bromoheptafluoropropane 1.251 1.3639225 -0.11292247 1-Bromohexane 4.138 4.0711789 0.066820942 1-Bromononafluorobutane 1.559 1.6716547 -0.11265464 1-Bromooctane 5.1430001 5.0649934 0.078006841 1-Bromopentane 3.6110001 3.5696721 0.041327991 1-Butanethiol 2.8299999 2.9310434 -0.10104343 1-Chloro-2,2-difluoropropane1.97 1.6789831 0.29101691 1-chlorobutane 2.503 2.4580779 0.044922117 1-Chloroheptane 3.9749999 3.9636526 0.011347429 1-Chlorooctane 4.4619999 4.4592552 0.0027448938 1-Chloropentane 2.9760001 2.9639339 0.012066046 1-Ethyl-2-methylbenzene 4.4050002 4.3693433 0.035656512 1-Ethylnaphthalene 6.3000002 6.1935291 0.10647097 1-Fluoro-1,1-dichloroethane 1.92 1.9699827 -0.04998279 1-Fluoro-1,1-dichloropropane2.3 2.4777963 -0.17779624 1-Fluoro-2-bromomethane 2.2249999 1.9254249 0.29957512 1H-tetrazole 3.1500001 3.1966388 -0.046638757 1-Iodohexane 4.6199999 4.5823603 0.037639819 1-Iodopropane 3.1300001 3.0929368 0.037063334 1-Iodopropane 2.993 3.0929368 -0.099936664 1-Methoxynaphthalene 6.415 6.3098812 0.10511877 1-Methylnaphthalene 5.79 5.7993927 -0.0093926322 1-Nitrobutane 3.198 3.4973171 -0.29931709 1-Nitropropane 2.7249999 3.0152566 -0.29025671 1-octadecanol 9.6619997 9.4742861 0.18771382 1-Propanethiol 2.3399999 2.4190648 -0.079064831 2,2,2-Trifluoroethanol 1.224 1.224 5.1914029E-13 2,2,3,3,3-Pentafluoropropan-1.777 1.6529691 0.12403092 2,2,3,3,4,4,4-Heptafluorobut1.937 1.9334332 0.0035667834 2,2,3,3,4,4,5,5,6,6,6-Undeca2.425 2.5930116 -0.16801172 2,2,3,3,4,4,5,5,6,6,7,7,7-Tr2.865 2.967104 -0.1021039 2,2,3,3,4,4,5,5-Octafluorope2.8 2.6162994 0.18370061 2,2',3,3'-Tetrachlorobipheny8.2530003 8.4950047 -0.24200511 2,2,3,3-Tetrafluorobutane 1.184 1.2682493 -0.084249228 2,2,3,3-Tetrafluoropropan-1-1.949 2.0472033 -0.098203272 2,2,3,4,4,4-Hexafluorobutan-2.3280001 2.2709794 0.057020601 2,2',3-Trichlorobiphenyl 7.5500002 7.8613625 -0.31136262 2,2,3-Trifluoro-3-chlorobuta2.227 2.0534284 0.17357165 2,2-Difluorobutane 1.658 1.5380156 0.11998443 2,2-Difluoropropane 0.91299999 1.0286871 -0.11568715 2,2-Dimethylbutanoic acid 3.681 3.6741061 0.0068938872 2,2-Dimethylpentan-3-ol 3.4000001 3.6474848 -0.24748479 2,3,4,5,6-Pentafluorotoluene3.244 3.0107198 0.23328012 2,3,4-Trichlorobut-1-ene 4.4109998 4.4109998 7.0610184E-13 2,3,6-trichlorobiphenyl 7.5500002 7.8613625 -0.31136262 2,3-Dichlorooctafluorobutane1.913 2.0293083 -0.11630844 2,3-Dihydro-1H-indene 4.5900002 4.6059017 -0.015901536 2,4-Dichlorobiphenyl 7.2442002 7.3366146 -0.092414558 2,4-dichlorophenoxyacetic ac6.9850001 6.8801298 0.10487022 2,4-Difluoronitrobenzene 4.3499999 4.3286605 0.02133942 2,4-Dimethylaniline 5.0549998 5.0529089 0.0020912986 2,4-Dimethylpyridine 3.96 4.0242639 -0.064263903 2,4-Dinitrophenoxide- 10.27 9.5799999 0.69 2,5-Dihydroxybenzoic acid 5.8829999 6.0003438 -0.11734372 2,5-Dinitrophenoxide- 8.8900003 9.5799999 -0.69 2,5-hexanedione 4.072 3.7903452 0.28165478 2,6-Dichlorophenol 4.723 4.6715741 0.051425718 2,6-Dimethylheptan-4-one 4.244 4.4124546 -0.1684548 2,6-Dimethylpyridine 3.8800001 4.0328469 -0.15284711 2-Bromo-1,2-dodecandiol 8.9300003 8.9300003 1.2150281E-12 2-Bromobutane 2.9330001 3.0638158 -0.13081594 2-Bromoheptafluoropropane 1.2589999 1.5421352 -0.28313518 2-Bromopropane 2.3900001 2.5817556 -0.19175555 2-Butoxyethanol 3.6559999 3.9899926 -0.33399269 2-Chloroaniline 4.5650001 4.4370279 0.12797208 2-Chlorobenzylchloride 5.1009998 5.0127454 0.088254765 2-Chlorobiphenyl 6.5349998 6.7196255 -0.18462552 2-chlorobutane 2.4419999 2.4580779 -0.016077884 2-Chloroethanol 2.4159999 2.4159999 5.2180482E-13 2-Chloroheptafluoropropane 0.76999998 0.93639714 -0.16639712 2-Chlorophenol 4.21 4.2214589 -0.011459121 2-Chlorotoluene 4.1729999 4.088254 0.084745839 2-Dimethylaminoethanol 3.1370001 3.1682308 -0.031230694 2-Ethoxyethanol 2.8529999 2.8199415 0.03305839 2-Ethoxyethyl acetate 3.747 3.5798616 0.16713847 2-Ethylbutyraldehde 3.2920001 3.216882 0.075118117 2-Ethylhexan-1-ol 4.4330001 4.2660918 0.1669084 2-Ethylnaphthalene 6.27 6.4316239 -0.1616237 2-Ethylphenol 4.8049998 4.4424362 0.3625637 2-Fluoropropane 1.15 1.1772044 -0.02720434 2-Hydroxybenzamide 5.8200002 5.7710361 0.048963957 2-Iodobenzoic acid 6.3639998 6.2857313 0.078268573 2-Iodophenol 4.9640002 5.2984743 -0.33447447 2-iodopropane 2.9000001 3.0929368 -0.19293667 2-Isopropyl-5-methylphenol a5.381 5.1890244 0.19197568 2-Methoxyethanol 2.402 2.5557702 -0.15377019 2-Methoxyethyl acetate 3.29 3.31569 -0.025690105 2-Methoxyphenol 4.4489999 4.5439796 -0.094979487 2-methoxypyrazine 3.721 4.0934935 -0.37249351 2-Methyl-2-bromopropane 2.796 3.0123584 -0.21635845 2-Methylaniline 4.5619998 4.5640912 -0.0020912986 2-Methylbut-2-ene 2.2290001 2.2383847 -0.0093848314 2-Methylbutan-1-ol 3.0039999 2.9602375 0.043762587 2-Methylbutan-2-ol 2.6300001 2.7409439 -0.11094402 2-methylbutanoic acid 3.1789999 3.1059158 0.073084101 2-Methylindole 6.0830002 6.0549493 0.028050559 2-Methyloleate 9.7600002 9.7154036 0.044596177 2-Methylpentan-1-ol 3.53 3.5737627 -0.043762587 2-Methylpentane 2.503 2.6268666 -0.1238666 2-MethylPiperazine 3.7449999 3.7955012 -0.050501306 2-Methylpropan-1-ol 2.4130001 2.2588837 0.15411638 2-Methylpropan-2-ol 1.9630001 1.9630001 5.6044058E-13 2-Methylpyridine 3.4100001 3.5354464 -0.1254465 2-Nitroaniline 5.6269999 5.4672327 0.15976717 2-Nitrophenoxide- 6.5700002 6.5700002 2.518874E-12 2-Nitro-p-phenylenediamine 6.8969998 7.0666399 -0.16963996 2-Nitropropane 2.6719999 2.6719999 5.2846616E-13 2-Nitrotoluene 4.73 4.8227215 -0.092721485 2-Nitrotoluene 4.7329998 4.9490261 -0.2160262 2-Propylpyridine 4.2880001 4.5032215 -0.21522152 2-Vinylpyridine 4.1799998 4.0375371 0.1424628 3,3,4,4,5,5,5-Heptafluoropen2.276 1.9261794 0.34982055 3,3,4,4,5,5,6,6,7,7,8,8,8-Tr3.375 3.375 6.2083672E-13 3,3',4,4'-Tetrachlorobipheny9.0699997 8.7357893 0.33421108 3,3-Dimethylbutan-2-one 2.928 2.928 7.7404749E-13 3,3-Dimethylpentane 2.9460001 3.1449256 -0.1989256 3,4-Dichlorobiphenyl 7.6360002 7.4851575 0.15084261 3,5-Dinitrobenzamide 8.4700003 8.4895859 -0.019585583 3-Bromo-1,2-dodecandiol 9 8.7907743 0.20922533 3-Chloroaniline 4.7610002 4.7174206 0.043579381 3-ChloroBenzoate- 6.9400001 6.929101 0.010899243 3-Chlorobenzoic acid 5.197 5.2163591 -0.019359076 3-Chlorobenzylchloride 5.0999999 5.0986447 0.0013552464 3-Chlorobiphenyl 6.9200001 6.7196255 0.20037448 3-Chloropropan-1,2-diol 3.52 3.626025 -0.10602493 3-Chloropropionitrile 3.0699999 2.8296387 0.24036123 3-Cyclohexene-1-carboxaldehy3.8729999 3.7745209 0.098479159 3-decanone 5.2189999 5.2368374 -0.017837461 3-Dimethylamino-1-propylamin3.5869999 3.5856791 0.0013208747 3-Ethylphenol 4.8520002 4.7517672 0.10023303 3-Ethyltoluene 4.2750001 4.3244696 -0.049469791 3-Hydroxy-1,2-dimethyl-1,4-d5.2059999 5.1393523 0.066647649 3-Iodophenol 5.5279999 5.5052524 0.022747822 3-Methylaniline 4.5640001 4.6269393 -0.062939443 3-Methylbutan-1-ol 3.0109999 2.9394562 0.071543701 3-Methylbutan-2-ol 2.9200001 2.7409439 0.17905597 3-Methylbutanal 2.678 2.8282919 -0.15029196 3-Methylhexane 3.0439999 3.0483241 -0.0043242238 3-Methylindole 6.1139998 5.8986239 0.21537586 3-Methylisoquinoline 5.9310002 5.9622674 -0.03126739 3-Methylpentane 2.4619999 2.4391482 0.022851927 3-Methylpyridine 3.631 3.5235679 0.10743219 3-Nitrophenoxide- 7.3299999 7.77 -0.44 3-Phenylpropanoic acid 5.6160002 5.4365997 0.17940015 4,4'-diaminodiphenylsulfone 11.31 11.225632 0.084368601 4-BromoBenzoate- 7.5700002 7.4550314 0.11496882 4-Bromobenzoic acid 5.4720001 5.6624818 -0.19048186 4-Bromophenetole 5.52 5.4240942 0.095905915 4-ChloroBenzoate- 6.98 6.929101 0.050899241 4-Chlorobenzoic acid 4.947 5.2163591 -0.26935908 4-Chlorobenzylchloride 5.0999999 5.0986447 0.0013552464 4-Chlorobiphenyl 6.9200001 6.8515148 0.068485104 4-Ethylaniline 5.0190001 5.0808544 -0.06185459 4-ethylbenzoic acid 5.355 5.5121574 -0.1571575 4-Fluoroaniline 4.007 4.0477862 -0.040786084 4-Fluorotoluene 3.26 3.3390782 -0.079078093 4-Iodoaniline 5.96 5.8343396 0.12566021 4-IodoBenzoate- 8.1099997 8.286767 -0.1767673 4-Iodobenzoic acid 6.487 6.5319085 -0.044908449 4-Iodobenzoic acid 6.487 6.4942179 -0.0072179921 4-Iodophenol 5.4920001 5.5052524 -0.013252177 4-Methylbenzylamine 4.8150001 4.6455612 0.16943897 4-Methyl-N-butylbenzylamine 6.4549999 6.5575533 -0.10255352 4-Methyl-N-ethylbenzylamine 5.6599998 5.5865984 0.073401831 4-Methyl-N-heptylbenzylamine8 7.939117 0.06088315 4-Methyl-N-hexylbenzylamine 7.6079998 7.4785957 0.12940426 4-Methyl-N-methylbenzylamine5.1659999 5.0761638 0.089836061 4-Methyl-N-pentylbenzylamine7.0809999 7.0180745 0.062925369 4-Methyl-N-propylbenzylamine6.086 6.0970325 -0.011032405 4-Methylpentan-2-ol 3.1789999 3.1294258 0.049574208 4-Methylpentan-2-one 3.089 3.1294258 -0.040425792 4-Methylstyrene 4.3990002 4.4268284 -0.02782857 4-Nitrophenoxide- 8.21 7.77 0.44 4-Phenylbutanoic acid 6.204 5.9282851 0.2757149 4-tert-Butyltoluene 5.2410002 5.2880344 -0.047034379 4-tert-Pentylphenol 5.7750001 5.7750001 1.0436096E-12 4-Vinylpyridine 4.23 4.0447602 0.18523969 5,7-Dichloro-8-hydroxyquinol7.0300002 6.9444013 0.085598774 5,7-Diiodo-8-hydroxyquinolin9.3800001 9.4189873 -0.038986959 5-Bromo-1,2-dodecandiol 8.8999996 8.9323063 -0.032306332 5-Chloro-7-Iodo-8-hydroxyqui8.3299999 8.181694 0.14830591 5-Chloro-8-hydroxyquinoline 6.4770002 6.4942861 -0.017286062 5-Ethyl-5-phenylbarbital 8.9560003 8.9560003 8.9883656E-13 5-Methylheptan-3-one 4.1999998 4.019177 0.18082322 5-Methylhexan-2-one 3.835 3.6309328 0.20406716 5-Methylindole 6.1209998 5.9568386 0.16416135 5-Nitro-8-hydroxyquinoline 7.4899998 7.3074846 0.18251529 6-Bromo-1,2-dodecandiol 8.8599997 8.9323063 -0.072306328 7-Methylindole 6.0809999 6.0017123 0.079287656 8-Hydroxyquinoline 5.8119998 5.9232926 -0.11129272 9-fluorenone 7.474 7.3841901 0.089810051 a,a-Dichlorotoluene 5.151 5.151 5.0537352E-13 aacetylglycine 4.6900001 4.4313693 0.25863075 Acenaphthene 6.3299999 6.4538741 -0.12387433 Acetaldehyde 1.23 1.3366398 -0.10663973 Acetaldoxime 1.931 2.0210564 -0.090056516 Acetamide 2.825 2.825 5.0004445E-13 acetaminophen 6.4299998 6.4081569 0.021843361 Acetanilide 5.5700002 5.4920421 0.077957943 Acetate- 1.41 1.41 7.6472162E-13 Acetic acid 1.816 1.8391989 -0.023198918 acetic anhydride 2.8280001 2.6722682 0.15573177 acetoacetic acid 3.398 3.3154595 0.082540505 acetochlor 9.25 9.2964153 -0.046415288 Acetonitrile 1.739 1.5184973 0.22050267 Acetophenone 4.5009999 4.4405704 0.060429644 Acetoxime 2.5569999 2.5126975 0.04430249 Acrolein 1.757 1.8282807 -0.071280725 Adalin 7.1100001 7.1633987 -0.053398784 adenine 6.79 6.8161521 -0.026152266 Allyl acetate 2.723 2.6642101 0.058789819 Allyl alcohol 1.951 2.0877306 -0.13673066 Allyl bromide 2.51 2.5817556 -0.071755543 Allyl chloride 2.109 1.9760175 0.13298251 Allyl ether 2.4300001 2.7600081 -0.33000821 Allyl glycidyl ether 3.3410001 3.5035253 -0.16252519 Allyl iodide 3.28 3.0929368 0.18706334 Allyl methacrylate 3.7409999 3.5968523 0.14414757 Allylamine 2.2679999 2.0101383 0.25786167 alpha-Pinene 4.3080001 4.5834413 -0.27544132 alpha-Terpinene 4.7150002 4.7235656 -0.0085654873 a-Methyl-4-isobutylphenylace7.5679998 7.3698769 0.19812292 a-Methylstyrene 4.2919998 4.3686142 -0.076614074 amphetamine 5.2509999 5.0859799 0.16501994 Aniline 3.934 4.1004314 -0.16643158 Anthracene 8.0900002 8.0511703 0.038829945 anthraquinone 7.7690001 7.8059611 -0.036961246 Antipyrine 7.7639999 7.7639999 1.5454305E-13 Argon -0.68800002 -0.68800002 -5.4845017E-14 aspirin 6.2789998 6.3056769 -0.026677113 atrazine 7.783 7.6032739 0.17972597 azithromycin 22.899 22.899 7.6028073E-13 Azobenzene 7.1799998 7.2971892 -0.11718904 b-Chloroethyltosylate 5.4099998 5.4099998 7.8337337E-13 Benzaldehyde 4.0079999 3.9371955 0.070804425 benzamide 5.7670002 5.7841034 -0.017103605 Benzene 2.786 2.8552294 -0.069229379 Benzo(a)anthracene 10.53 10.65912 -0.12911949 Benzo(a)pyrene 11.984 11.898365 0.085635014 Benzoate- 6.855 6.855 3.0730973E-13 Benzofuran 4.0799999 3.9396725 0.1403275 Benzoic acid 4.6570001 4.439755 0.21724524 Benzonitrile 4.0900002 4.1567435 -0.066743627 Benzyl alcohol 4.2210002 3.9371955 0.28380442 Benzyl bromide 4.6799998 4.6906705 -0.010670394 Benzyl chloride 4.3530002 4.4439654 -0.090965256 Benzyl iodide 5.677 5.5224066 0.15459347 Benzylamine 4.3499999 4.1190534 0.23094682 beta-Phenyl ethanol 4.6279998 4.6914573 -0.063457303 beta-Pinene 4.3940001 4.2093158 0.18468404 Biphenyl 6.2329998 6.2345257 -0.0015258547 BPh4- 13.4327 13.4327 3.4106051E-13 Br- 3.1900001 3.1900001 -9.8587805E-14 Bromine 2.326 2.2133543 0.1126456 Bromobenzene 4.0409999 4.0779567 -0.036956474 Bromoethane 2.1199999 2.0901146 0.02988545 Bromopentafluoroethane 0.97000003 1.2666663 -0.29666626 Bu4N+ 9.4799995 9.4087095 0.071290299 But-1-yne 1.52 1.5340896 -0.014089553 But-2-yne 1.8559999 1.8077819 0.048218071 Butan-1-ol 2.6010001 2.5963094 0.0046905135 Butan-2-ol 2.3380001 2.3103411 0.027658883 Butanal 2.27 2.4851451 -0.21514516 Butane 1.615 1.8077819 -0.19278193 Butane-1-thiol 3.059 2.9310434 0.12795657 Butanoic acid 2.75 2.8129003 -0.062900305 Butanone 2.2869999 2.3103411 -0.023341117 Butyl acetate 3.3529999 3.3562293 -0.0032294008 Butyl benzene 4.73 4.8932486 -0.16324849 Butylamine 2.618 2.4921987 0.12580128 Butyronitrile 2.55 2.6614032 -0.1114032 Caffeine 7.8379998 7.9086423 -0.070642151 Camphor 5.0840001 5.3022203 -0.21822046 Caproaldehde 4.3610001 3.4925082 0.86849171 carbaryl 7.9699998 8.0173283 -0.047327831 carbon dioxide 0.057999998 0.057999998 4.2325171E-13 Carbon disulfide 2.3699999 2.5106177 -0.14061785 Carprofen 10.923 10.923 3.4692249E-12 Catechol 4.4499998 4.4088511 0.041148752 CCl2FOCF2CClF2 2.6559999 2.8946822 -0.2386822 CClF2OCCl2CF3 2.6070001 2.6221294 -0.015129537 CClF2OCClFCF3 1.687 1.8071439 -0.12014392 CClF2OCClHCF3 2.2019999 2.2984955 -0.096495524 CClF2OCF2CCl2F 2.6559999 2.6221294 0.033870462 CClF2OCF2CClF2 1.765 1.8071439 -0.042143922 CClF2OCF2CClFH 2.299 2.2255533 0.073446654 CClF2OCFHCF3 1.365 1.359511 0.0054890239 CClF2OCH2CF3 1.531 1.4924467 0.038553383 Cellosolve acetate 3.747 3.5798616 0.16713847 CF2HOCBrClCF3 2.776 2.8501244 -0.074124299 CF2HOCBrHCF3 2.323 2.1998284 0.12317165 CF2HOCCl2CF3 2.2279999 2.2443862 -0.016386246 CF2HOCClFCF3 1.374 1.4294007 -0.055400632 CF2HOCF2CBrClF 2.8759999 2.8501244 0.025875697 CF2HOCF2CClF2 1.434 1.4294007 0.0045993673 CF2HOCF2CF3 0.546 0.546 5.7176486E-13 CF2HOCF2CFCl2 2.2809999 2.2443862 0.036613751 CF2HOCFHCF3 1.0420001 0.98176771 0.060232315 CF2HOCH2CF3 1.194 1.1147033 0.079296671 CF3CH2OCF2Cl 1.615 1.4924467 0.12255339 CF3CH2OCF3 0.69999999 0.6144408 0.085559174 CF3OCFHCF3 0.43900001 0.5245592 -0.085559174 CFH2OCF2CF2H 1.2690001 1.2841738 -0.015173862 CFH2OCFHCF3 1.2029999 1.2411199 -0.038119867 CH2FOCF2CH(CF3)2 1.811 1.8176618 -0.0066617164 CH3OCF2CBrFH 2.5550001 2.5292077 0.025792334 CH3OCF2CClFH 2.095 2.1771894 -0.082189374 CH3OCF2CF(CF3)2 1.501 1.3528318 0.14816822 CH3OCF2CF2CF2CF3 1.501 1.5269954 -0.025995441 CHF2OC(F)(CHF2)CF3 1.166 1.0707461 0.095253929 CHF2OCClFCF3 1.374 1.4294007 -0.055400632 CHF2OCF2CClF2 1.434 1.4294007 0.0045993673 Chloral formamide 5.3600001 5.3600001 5.4534155E-13 Chloral hydrate 4.369 4.369 6.2083672E-13 Chloralose 8.75 8.75 8.6508578E-13 Chlorine 1.193 1.0018783 0.19112171 Chlorobenzene 3.6570001 3.4722185 0.18478158 Chloroethane 1.678 1.4843765 0.19362351 Chloropentafluoroethane 0.54299998 0.66092819 -0.1179282 Chloropicrin 3.2079999 3.2079999 4.4231285E-13 chloroquine 12.19 12.23059 -0.040589854 chlorothalonil 7.9000001 7.6242223 0.2757777 chlorothiazide 9.2600002 9.2600002 1.3464785E-12 chlorotoluron 7.7199998 7.6860647 0.033935495 chlorpropamide 8.8879995 8.8879995 -6.6080474E-13 chlorpropham 6.967 6.9333391 0.033660799 chlorpyrifos 9.5699997 9.463624 0.106376 chlorsulfuron 12.45 12.45 -1.8243185E-12 Chlorthal-dimethyl 8.5760002 8.5283308 0.047668859 cholesterol 14.81 14.694119 0.11588091 Chrysene 10.597 10.237065 0.35993463 cinnamaldehyde 5.4770002 5.3927855 0.084214531 cinnamyl acetate 6.382 6.4437485 -0.061748691 cinnamyl alcohol 5.6589999 5.6522355 0.0067645935 cinnoline 5.915 5.543715 0.37128502 ciprofloxacin 12.24 12.109304 0.13069588 cis-1,2-Dichloroethene 2.4389999 2.4306667 0.0083333338 cis-1,2-Dichlorohexafluorocy2.177 2.2990749 -0.12207478 cis-But-2-ene 1.737 1.8077819 -0.070781931 cis-Cyclooctene 4.119 3.9477797 0.17122041 cis-Penta-1,3-diene 2.28 2.2837198 -0.0037197908 citric acid 6.8769999 6.786521 0.090478875 citronellal 5.1929998 5.077733 0.11526705 Cl- 3.1300001 3.1300001 -9.6367359E-14 clarithromycin 26.799999 26.656919 0.14308062 ClO4- 4.4699998 4.4699998 1.1270984E-12 clomipramine 12.11 12.065701 0.044299204 clonazepam 11.427 11.417638 0.0093623493 clonidine 8 7.8419361 0.15806371 CN- 1.98 1.98 3.7791992E-13 Codeine 11.71 11.799882 -0.089881822 cortisone 14.58 14.478841 0.10115959 coumaphos 11.356 11.426451 -0.070450678 Coumarin 6.0190001 6.1515307 -0.13253081 Crotonaldehyde 2.5320001 2.3103411 0.22165889 Crotyl alcohol 2.618 2.5697911 0.048208948 Cs+ 2.5999999 2.5999999 -1.2434498E-13 Cumene 4.0840001 4.0934229 -0.0094229961 Cyanamide 2.2650001 2.2650001 3.1574743E-13 cyclododecane 6.1900001 6.2935863 -0.10358605 cyclododecanol 7.092 7.0717211 0.020278994 Cycloheptane 3.704 3.5621197 0.14188036 Cyclohexane 2.964 3.0239427 -0.059942715 Cyclohexane carboxaldehyde 3.7939999 3.9195998 -0.12559983 Cyclohexanol 3.7579999 3.8391683 -0.081168301 Cyclohexanone 3.7920001 3.6556118 0.13638815 Cyclohexylamine 3.796 3.6188147 0.17718519 Cyclooctane 4.329 4.1028757 0.22612445 Cyclopentane 2.477 2.4880767 -0.011076664 Cyclopentanol 3.2409999 3.3111043 -0.070104197 Cyclopentanone 2.8900001 3.1275477 -0.23754774 Cyclopropane 1.314 1.420698 -0.10669803 cymoxanil 6.46 6.46 4.0767389E-13 cypermethrin 14.06 14.123272 -0.063272059 cytosine 4.723 4.723 4.7428728E-13 d-3-Carene 4.6490002 4.6718669 -0.022866834 daunorubicin 19.790001 19.833275 -0.043274712 DDT 9.9770002 9.8097153 0.16728504 Deca-1,9-diene 4.3800001 4.4041152 -0.024115244 Decachlorobiphenyl 11.91 12.119734 -0.20973425 decalin 5.0770001 5.0971117 -0.020111602 decan-1,10-diol 6.1799998 6.4010882 -0.22108801 Decan-1-ol 5.6100001 5.5826421 0.027357753 decanal 5.3010001 5.471478 -0.17047793 Decyl acetate 6.2399998 6.3425622 -0.10256216 Decyl acetate 6.2399998 6.3425622 -0.10256216 Decylbenzene 7.6700001 7.8172531 -0.14725302 Delavirdine 18.74 18.773941 -0.033941768 delta-3-Carene 4.6490002 4.6718669 -0.022866834 Desflurane 0.99000001 0.98176771 0.0082323141 desipramine 10.13 10.30136 -0.17135985 desmetryn 8.2550001 8.3121462 -0.057146553 dextromethorphan 10.01 9.8760357 0.13396475 diallate 8.0799999 8.0799999 7.4962259E-13 Diallylamine 3.49 3.49 5.9463545E-13 Diallylbarbital 7.6399999 7.6273499 0.01265019 diazepam 10.48 10.449595 0.030404737 Dibenzofuran 6.1199999 6.3637443 -0.24374439 Dibromodifluoromethane 1.961 1.961 4.6274096E-13 Dibromomethane 2.704 2.8359993 -0.13199927 Dibutyl ether 3.937 4.0925894 -0.15558915 Dibutylamine 4.349 4.4341092 -0.085109405 Dichlorodifluoromethane 0.99800003 1.2529911 -0.25499111 Dichloromethane 2.0190001 2.0190001 6.3016259E-13 Dichlorotoluenes (3,4) 5.0890002 5.1069093 -0.017909313 Diethyl tartrate 5.75 5.6599689 0.090031266 Diethylamine 2.395 2.379703 0.015296865 Diethylaminoproprionitrile 4.4790001 4.5287714 -0.049771566 Diethylether 2.0150001 1.8649826 0.15001744 Diethylsulfide 2.8599999 2.7886295 0.071370356 Difluorochloromethane 0.69 0.60269517 0.087304845 Difluorodibromomethane 1.961 1.961 4.6274096E-13 Difluoromethane 0.039999999 -0.047600806 0.087600805 Diiodomethane 3.8499999 3.8583615 -0.0083615137 Diisopropyl ether 2.822 2.8913016 -0.069301598 Diisopropylamine 2.8929999 2.4226594 0.47034058 Dimethylamine 1.6 1.4389509 0.16104907 Dimethylethylamine 2.125 2.379703 -0.25470313 Dimethylisopropylamine 2.572 2.8713441 -0.29934412 Dimethylphthalate 6.3699999 6.4788609 -0.10886102 Dimethylsulfide 1.9400001 1.8478775 0.092122547 Dimethylsulfoxide 3.47 3.47 4.3565151E-13 Di-n-propyl disulfide 4.9840002 4.8042169 0.17978315 Diphenyl ether 6.2870002 6.4309149 -0.14391465 Diphenylamine 7.4039998 7.4924259 -0.088425845 Dipropylamine 3.3510001 3.4616096 -0.1106097 Dodecan-1,12-diol 7.4299998 7.3800931 0.049906898 Dodecan-1-ol 6.4330001 6.5616474 -0.12864734 Dodecyl acetate 7.2189999 7.3215671 -0.10256725 dopamine 6.6199999 6.6199999 9.3702823E-13 Enflurane 1.75 1.84781 -0.097810052 erythromycin 26.129999 26.226316 -0.096316472 estradiol 11.1 11.020758 0.079242513 Et4N+ 5.21 5.1738343 0.036165904 Ethan-1,2-diol 2.661 2.5905001 0.070500001 Ethane 0.49200001 0.49200001 4.9099613E-13 Ethanol 1.485 1.3366398 0.14836027 Ethene 0.289 0.289 6.1511907E-13 ethirimol 7.6789999 7.4732103 0.20578949 Ethyl 2-methylacetoacetate 4.2140002 4.1644783 0.049521767 Ethyl acetate 2.3139999 2.1861782 0.12782168 Ethyl acetoacetate 3.7520001 3.7338753 0.01812467 Ethyl acrylate 2.7579999 2.7492557 0.0087442528 Ethyl benzene 3.7780001 3.8356524 -0.057652388 Ethyl butanoate 3.2709999 3.2313161 0.03968386 Ethyl butyl ether 2.9779999 3.0350337 -0.057033647 Ethyl formate 1.845 1.8334638 0.01153624 Ethyl isobutanoate 3.072 3.1798587 -0.10785865 Ethyl nitrate 2.4000001 2.5236156 -0.1236157 Ethyl pentanoate 3.7690001 3.7371721 0.031827789 Ethyl propanoate 2.8069999 2.7492557 0.057744253 Ethyl trimethylacetate 3.4809999 3.6104615 -0.12946156 Ethyl urethane 3.77 3.7300735 0.039926577 Ethylamine 1.677 1.5184973 0.15850267 Ethylbenzene 3.7780001 3.8356524 -0.057652388 Ethylene glycol 2.52 2.5905001 -0.070500001 Ethylidene norbornene 4.1469998 4.3845654 -0.23756559 Ethylthiol 2.079 1.9274238 0.15157616 Ethyne 0.07 0.07 6.1611827E-13 Eugenol 5.8649998 5.9562626 -0.091262616 F- 2.79 2.79 -1.2212453E-13 Farnesol 7.5110002 7.6118479 -0.10084771 Felbamate 9.8999996 9.8999996 5.7553962E-13 Felodipine 12.22 12.285604 -0.06560494 Fenchlorphos 8.8319998 8.9217224 -0.089722715 Fenoterol 12.78 12.821118 -0.041118409 Fentanyl 13.26 13.179334 0.080666028 Fluconazole 11.74 11.76871 -0.028710248 Fluoranthene 8.8000002 8.9658813 -0.16588107 Fluorene 6.6700001 6.8816309 -0.21163076 Fluorobenzene 2.7880001 2.8025839 -0.014583884 Fluorochlorobromomethane 1.95 2.0444951 -0.094495185 Fluorodichloromethane 1.614 1.2529911 0.36100888 Fluoroethane 0.685 0.66939086 0.01560912 Fluoromethane 0.057 0.13816522 -0.081165224 fluoxetine 9.9680004 9.9680004 6.6435746E-13 fluphenazine 15.02 15.020504 -0.00050357042 flurazepam 12.733 12.733 4.9205084E-13 Flurbiprofen 8.9750004 8.8996544 0.075346023 flusilazole 9.191 9.191 8.2067686E-13 Formaldehyde 0.73000002 0.82649046 -0.096490435 Formic acid 1.545 1.3290496 0.21595037 fructose 7.0110002 6.812181 0.19881907 Fumaric acid 3.9159999 3.9810359 -0.065035887 Furalaxyl 10.61 10.715699 -0.10569891 Furfural 3.3180001 3.3368158 -0.018815735 Furfuryl alcohol 3.3570001 3.3368158 0.020184265 galactose 6.96 7.031281 -0.071281195 Galantamine 12.02 11.938381 0.081618682 Galaxolide 9.4759998 9.2704754 0.20552461 Gallic acid 6.6479998 6.6685743 -0.020574376 gamma-Terpinene 4.8150001 4.5504923 0.26450786 Ganciclovir 11.38 11.375118 0.0048819608 Gardenol 5.7600002 5.6715741 0.088425808 g-Butyrolactone 3.5999999 3.619024 -0.019024014 Gemfibrozil 8.9549999 8.9990349 -0.044034585 Genistein 11.03 11.03 1.4850343E-12 Geraniol 5.5100002 5.5333591 -0.023359252 Geranyl acetate 6.1669998 6.0263467 0.14065327 Geranyl acetone 6.5 6.3841119 0.11588801 glucose 6.9699998 7.031281 -0.061281197 glycine 2.802 2.5236156 0.2783843 guanine 6.566 6.820354 -0.25435379 Halothane 1.982 1.982 5.2224891E-13 Helium -1.7410001 -1.7410001 -1.1457502E-13 Heptan-1-ol 4.1149998 4.1018844 0.013115825 Heptan-2-ol 3.842 3.7859976 0.056002401 Heptan-2-one 3.76 3.7859976 -0.025997598 Heptan-4-ol 3.8499999 3.7261612 0.12383882 Heptan-4-one 3.7049999 3.7261612 -0.021161182 Heptanal 3.865 3.9907198 -0.12571985 Heptane 3.1730001 3.2834384 -0.11043841 Heptyl acetate 4.796 4.861804 -0.065804087 Heptyl benzene 6.2189999 6.3599391 -0.14093897 Heptyl methacrylate 5.697 5.7944465 -0.09744633 Heptylamine 4.1529999 3.9977734 0.15522659 hex-1-ene 2.4809999 2.6051862 -0.12418622 Hex-1-yne 2.51 2.5115345 -0.0015344636 Hex-3-yne 2.6589999 2.7553086 -0.096308634 Hexa-1,5-diene 2.398 2.4251456 -0.027145602 Hexachlorobenzene 6.79 6.6570845 0.13291563 Hexachlorobutadiene 5.296 5.296 7.3097084E-13 Hexafluorobenzene 2.345 2.5291057 -0.18410565 Hexafluoropropan-2-ol 1.392 1.392 5.5289107E-13 hexamethylene diisocyanate 5.2719998 5.2349238 0.037076171 Hexan-1-ol 3.6099999 3.6036725 0.0063273949 Hexan-2-ol 3.3399999 3.287786 0.052213971 Hexan-2-one 3.286 3.287786 -0.0017860277 Hexan-3-ol 3.3429999 3.2578678 0.085132182 Hexan-3-one 3.3099999 3.2578678 0.052132182 Hexanal 3.3570001 3.4925082 -0.13550828 Hexane 2.668 2.7852268 -0.11722684 Hexane-1-thiol 4.1329999 3.9384065 0.19459344 Hexanenitrile 3.52 3.6687663 -0.14876632 Hexanoic acid 3.697 3.8202634 -0.12326343 Hexyl acetate 4.29 4.3635926 -0.073592521 Hexyl benzene 5.7199998 5.8722534 -0.15225358 Hexyl isocyanate 3.9719999 4.0100756 -0.038075335 Hexylamine 3.655 3.4995618 0.15543817 Hydroquinone 4.8270001 4.6874585 0.13954146 hydroxyacetone 2.4319999 2.3308399 0.10116009 Hydroxyzine 13.88 13.897664 -0.017664118 I- 4.1199999 4.1199999 -1.0480505E-13 Ibuprofen 7.184 7.2824211 -0.098420985 Imidacloprid 8.6269999 8.6269999 4.1033843E-13 Imidazole 3.382 3.367949 0.014051037 Imipramine 10.458 10.731963 -0.27396277 Indene 4.559 4.496232 0.062767871 Indigo 10.79 10.69668 0.09331999 Indinavir 21.862 21.84304 0.018959204 Indole 5.0500002 5.4680214 -0.41802123 Indole-3-acetic acid 7.48 7.5286298 -0.048629586 Indoline 5.2540002 5.2893848 -0.035384621 Indomethacin 12.27 12.27 4.28102E-13 Indoprofen 11.3 10.99208 0.30792031 Iodine 3.681 3.681 1.3544721E-13 Iodoacetic acid 3.8499999 3.6064141 0.24358594 Iodoethane 2.573 2.6012957 -0.028295673 Iodoethane 2.573 2.6012957 -0.028295673 Iodomethane 2.0769999 2.0911465 -0.01414638 iso-Butanol 2.4130001 2.2588837 0.15411638 Isobutyl acetate 3.161 3.1873977 -0.02639761 Isobutyl formate 2.9070001 2.8282919 0.07870803 Isobutylamine 2.4690001 2.4407413 0.028258774 Isobutylbenzene 4.71 4.74471 -0.034710076 Isobutyraldehyde 2.1199999 2.2588837 -0.13888362 Isobutyronitrile 2.48 2.4407413 0.039258774 iso-Myristyl alcohol 7.48 7.3924794 0.087520473 Isopentyl acetate 3.74 3.6993761 0.040623788 Isophorone 4.8130002 4.9812751 -0.16827488 Isopropyl acetate 2.546 2.615463 -0.069462962 iso-Propyl iso-stearate 10.258 10.33721 -0.079209343 Isopropyl-4-methylbenzene 4.763 4.5822406 0.18075961 Isopropylamine 1.908 2.4226594 -0.5146594 Isopropylbenzene 4.0840001 4.0934229 -0.0094229961 iso-Stearic acid 9.6000004 9.5505466 0.049453046 iso-Stearyl alcohol 9.5 9.3339558 0.16604386 K+ 2.27 2.27 -8.3488771E-14 ketoconazole 19.709999 19.842365 -0.13236527 Ketoprofen 10.527 10.456492 0.070507638 Krypton -0.211 -0.29871362 0.087713629 Lamivudine 8.9300003 8.9222145 0.0077855201 Lamotrigine 9.7200003 9.6963139 0.023685995 Lansoprazole 13.02 13.02 3.8014036E-13 Li+ 1.3200001 1.3200001 -9.4813046E-14 lidocaine 9.1269999 9.2926884 -0.16568802 limonene 4.6880002 4.602191 0.085809223 Linalool 4.7940001 4.9029288 -0.1089289 lindane 7.467 7.467 7.6028073E-13 linoleic acid 9.7220001 9.7685308 -0.04653132 linuron 8.0100002 8.1320162 -0.12201606 lovastatin 15.46 15.475747 -0.015746804 malathion 8.4799995 8.5278206 -0.04782052 malic acid 4.7069998 4.7069998 8.0291329E-13 m-Cresol 4.3099999 4.297852 0.012148179 MDMA 6.7389998 6.8158841 -0.076883987 Me4N+ 3.3499999 3.3903844 -0.040384389 melatonin 10.17 10.164826 0.005173407 Menthol 5.177 5.3058558 -0.12885551 Mesityl oxide 3.3710001 3.216882 0.15411812 metalaxyl 9.6999998 9.5936728 0.10632771 metformin 5.0100002 5.0378237 -0.027823901 methacrylic acid 2.8699999 2.7614429 0.10855719 methadone 12.175 12.19553 -0.020529971 methamphetamine 5.6849999 5.516583 0.16841704 Methane -0.32300001 -0.32300001 3.6642911E-13 methanesulfonic acid 3.4660001 3.4660001 5.3024252E-13 Methanol 0.97000003 0.82649046 0.14350957 methicillin 13.326 13.344959 -0.018959204 methotrexate 18.629999 18.564407 0.065593533 methoxychlor 10.844 10.906732 -0.062731884 Methoxyethyl acrylate 3.8759999 3.8787675 -0.0027675317 Methoxyflurane 2.8640001 2.7384553 0.12554477 Methyl acetate 1.911 1.911 5.3135274E-13 Methyl benzoate 4.52 4.648963 -0.12896284 Methyl cinnamate 5.8899999 5.8810444 0.0089556752 Methyl crotonate 3.0599999 2.7986 0.26140004 Methyl cyanoacetate 3.3670001 3.1701608 0.19683914 Methyl dodecanoate 6.7670002 6.763938 0.0030621798 Methyl formate 1.604 1.7596525 -0.15565252 Methyl hexafluoroisopropyl e1.52 1.527918 -0.007917963 Methyl isocyanate 1.62 1.9415101 -0.32151014 Methyl isothiocyanate 2.5799999 2.5322943 0.047705762 Methyl methacrylate 2.8800001 2.7471426 0.13285752 Methyl propanoate 2.46 2.3165395 0.14346042 Methyl tert-butylether 2.3800001 2.6894865 -0.30948654 Methyl trimethylacetate 2.9319999 3.1777453 -0.24574538 Methyl-9,12-octadecadienoate9.8299999 9.7542315 0.075769015 Methylacetyl urea 4.3600001 4.4354644 -0.075464517 Methylamine 1.3 1.008348 0.29165196 Methylcyclohexane 3.323 3.4170406 -0.09404064 Methylcyclopentane 2.9070001 2.8896258 0.017374327 Methylisobutylketone 3.089 3.1294258 -0.040425792 Methylphenylether 3.8900001 3.9371955 -0.047195572 Methylurethane 3.3 3.3082578 -0.008257756 Methylvinylketone 2.3299999 2.3103411 0.019658882 metolachlor 9.3500004 9.3506289 -0.00062879157 mevinphos 6.3499999 6.3894048 -0.039404579 Morphine 10.74 10.74 -6.9277917E-14 m-Phenylenediamine 5.3959999 5.345634 0.050366219 m-Xylene 3.839 3.8705547 -0.031554643 N,N-Diethyl-3-methylbenzamid7.48 7.5561199 -0.076120064 N,N-Diethylaniline 5.6079998 5.410862 0.19713812 N,N-Dimethylacetamide 3.55 3.55 5.9952043E-13 N,N-Dimethylaniline 4.7010002 4.5496559 0.15134393 N3- 2.78 2.78 1.1990409E-14 Na+ 1.803 1.803 -9.8809849E-14 Naphthalene 5.1609998 5.2820501 -0.12105027 Naproxen 9.2069998 9.2696466 -0.06264624 n-Butyl acetate 3.3529999 3.3562293 -0.0032294008 n-Butyl pentanoate 4.7940001 4.7947278 -0.00072771148 n-Eicosane 9.7309999 9.6209555 0.11004464 Neon -1.575 -1.575 -5.4400928E-14 N-Ethylimidazole 3.7460001 3.6297631 0.11623681 N-EthylTriazole 3.8 4.0186176 -0.21861742 N-Ethylurethane 3.77 3.7300735 0.039926577 NH4+ 0.97000003 0.96578151 0.0042184861 Nicotine 5.8800001 5.9240828 -0.044082921 Nicotinic acid 4.579 4.6192756 -0.040275794 Nifedipine 11.78 11.912733 -0.13273345 Nifuroxime 4.9400001 4.7767386 0.16326116 Nimetazepam 11.007 11.036754 -0.029753327 Nimodipine 14.36 14.175687 0.1843131 N-Isobutylurethane 4.6900001 4.6403894 0.049610596 N-Isopentylurethane 5.1700001 5.1523681 0.017631995 Nitrobenzene 4.2199998 4.139184 0.080815881 Nitroethane 2.28 2.5236156 -0.2436157 Nitrofurantoin 9.375 9.3940029 -0.01900311 Nitrofurazone 6.8299999 6.9742579 -0.14425805 nitrogen -0.97799999 -0.97799999 9.9920072E-15 Nitroglycerin 6.007 6.007 1.0293988E-12 Nitromethane 1.892 2.0134664 -0.12146641 Nitrous oxide 0.164 0.164 2.167988E-13 Nizatidine 12.94 12.996923 -0.056923471 N-Methylaniline 4.494 4.4368534 0.057146553 N-methylbenzamide 5.7729998 5.6419501 0.13105011 N-Methylimidazole 3.8050001 3.8046744 0.00032570452 N-Methylindole 5.7649999 5.6950092 0.069990747 N-MethylPiperazine 3.493 3.6851425 -0.19214252 N-Methylpyrrolidinone 4.0500002 3.8923817 0.15761836 N-Nitrosopyrrolidine 4.0970001 4.2576733 -0.16067345 NO3- 4.0799999 4.0799999 5.7021055E-13 n-octadecane 8.7220001 8.6558409 0.066159584 Nonan-1-ol 5.1199999 5.0909572 0.029042985 Nonan-2-one 4.7350001 4.7750707 -0.040070437 Nonan-5-one 4.698 4.7152338 -0.01723402 Nonane 4.1820002 4.2725115 -0.090511248 N-Phenylurethane 6.2600002 6.3398533 -0.079853155 n-Propyl acetate 2.819 2.8442509 -0.025250798 N-Propylurethane 4.23 4.2972426 -0.067242593 o-Cresol 4.2179999 4.2925658 -0.074565612 Oct-1-ene 3.5680001 3.5990002 -0.031000325 Oct-1-yne 3.5209999 3.5053487 0.015651433 octadecanoic acid 9.5620003 9.690877 -0.128877 Octafluorocyclobutane 0.722 0.59383333 0.12816665 Octafluoropropane -0.0040000002 0.13758399 -0.14158398 Octan-1-ol 4.619 4.5974865 0.021513291 Octan-2-ol 4.3000002 4.2816 0.018399868 Octan-2-one 4.257 4.2816 -0.024600131 Octan-4-one 4.223 4.2217636 0.0012362838 Octanal 4.3610001 4.4863224 -0.12532239 Octane 3.677 3.7790411 -0.10204095 Octanoic acid 4.6799998 4.8140774 -0.13407753 Octyl acetate 5.27 5.3574066 -0.08740662 Octyl amine 4.48 4.4933758 -0.01337594 Octyl benzene 6.7140002 6.8465981 -0.13259816 Odansetron 12.37 12.37 7.0876638E-13 oleic acid 9.566 9.7297039 -0.16370416 oleyl alcohol 9.5649996 9.513113 0.051886659 o-Toluene isocyanate 4.744 4.827745 -0.083744973 oxalic acid 2.835 2.8443172 -0.0093172956 Oxazepam 10.27 10.333055 -0.063054144 oxygen -0.72299999 -0.72299999 1.3911094E-13 o-Xylene 3.8199999 3.9361045 -0.11610459 Paraldehyde 3.404 3.4123797 -0.0083796894 parathion 8.5299997 8.7091608 -0.17916064 p-Cresol 4.3119998 4.297852 0.014148179 p-Cymene 4.5900002 4.5822406 0.0077596013 Pent-1-yne 2.01 2.0100274 -0.000027415825 Penta-1,4-diene 2.0239999 1.9236386 0.10036144 Pentachlorobenzene 6.1550002 6.0067883 0.1482116 pentaethylene glycol 8.0950003 7.9559503 0.13904974 Pentafluorobenzene 2.5780001 2.5851681 -0.0071680606 Pentafluoroethane 0.1 0.010632244 0.089367755 Pentan-1-ol 3.1059999 3.1021655 0.0038344425 Pentan-2-ol 2.8399999 2.786279 0.053721022 Pentan-2-one 2.7550001 2.786279 -0.031278979 Pentan-3-ol 2.9719999 2.786279 0.18572102 Pentan-3-one 2.8110001 2.786279 0.024721021 Pentanal 2.8510001 2.9910011 -0.14000124 Pentanamide 4.3699999 4.1938305 0.17616965 Pentane 2.1619999 2.2837198 -0.12171979 Pentane-1-thiol 3.6240001 3.4368994 0.1871005 Pentyl acetate 3.8440001 3.8620856 -0.018085472 Pentylamine 3.1389999 2.9980547 0.14094521 Pentylbenzene 5.23 5.3834109 -0.15341073 pentylenetetrazole 5.6760001 5.7860498 -0.11004961 permethrin 12.827 12.944571 -0.11757144 Perylene 11.356 11.476311 -0.12031087 p-Ethoxyacetanilide 6.8930001 6.9301596 -0.037159391 p-Ethyltoluene 4.3119998 4.3244696 -0.012469791 Ph4As+ 14.55 14.55 6.9988459E-13 Ph4P+ 14.34 14.34 7.0699002E-13 phenacetin 6.8930001 6.9301596 -0.037159391 Phenanthrene 7.632 7.7210956 -0.08909566 Phenetazine 10.57 10.704488 -0.13448766 Phenol 3.766 3.7713439 -0.0053439597 Phenoxide- 5.5700002 5.5700002 1.1040058E-12 Phenyl isocyanate 4.2600002 4.2563634 0.0036365837 Phenylacetic acid 4.96 4.9431295 0.016870454 Phenylthiourea 5.3759999 5.3759999 5.3024252E-13 Phenylurea 6.3319998 6.1343431 0.19765684 Phthalide 5.3899999 5.3769011 0.013098707 Picrate- 11.86 11.86 2.0587976E-12 Pinacol 4.3150001 4.3150001 5.9241501E-13 Piperazine 3.438 3.3932607 0.044739347 Piperidine 2.9749999 3.2703431 -0.2953431 Piperonal 5.2950001 5.2742009 0.020799169 Pirprofen 8.9370003 9.0230742 -0.086074121 p-Methoxyacetanilide 6.592 6.665988 -0.073987968 Pr4N+ 7.4499998 7.5212903 -0.071290299 progesterone 13.27 13.27 3.0002667E-12 promazine 11.3 11.165009 0.13499123 Propan-1-ol 2.0309999 1.8282807 0.20271927 Propan-2-ol 1.7640001 1.8282807 -0.064280726 Propanal 1.8150001 1.8282807 -0.013280722 Propane 1.05 1.3257215 -0.27572152 Propane-1-thiol 2.598 2.4190648 0.17893517 Propanoic acid 2.276 2.3308399 -0.054839913 Propanone 1.696 1.8282807 -0.13228072 propiconazole 12.3 11.981811 0.31818962 Propionitrile 2.04 2.0101383 0.029861677 Propyl acetate 2.819 2.8442509 -0.025250798 Propyl ether 2.954 3.1200895 -0.16608943 Propyl formate 2.48 2.4915361 -0.01153624 Propylamine 2.141 2.0101383 0.13086168 Propylbenzene 4.23 4.4015632 -0.17156327 Propyne 1.025 1.3257215 -0.30072153 prosulfuron 11.742 11.742 -1.7816859E-12 p-Toluene isocyanate 4.744 4.7828712 -0.038871277 Pyrazine 2.9219999 3.0974269 -0.17542684 Pyrene 9.5100002 9.2959557 0.21404454 Pyridazine 2.9749999 3.2265759 -0.25157589 Pyridine 3.0220001 3.0347505 -0.01275041 Pyridinecarboxaldehyde 4.1680002 4.0718031 0.096196972 Pyrimidine 3.1960001 3.1584649 0.037535071 Pyrrole 3.256 3.1259203 0.13007975 pyrrolidine 2.694 2.7405891 -0.046589158 Pyrrolidinone 3.8970001 3.5311391 0.36586076 quinazoline 5.3969998 5.4919801 -0.094980091 quinine 12.63 12.714273 -0.084273845 Quinoline 5.4569998 5.3395038 0.11749626 quinoxaline 5.6539998 5.3453951 0.30860481 Quinuclidine 4.5960002 4.5324564 0.063543625 R-(-)-Butan-2-ol 2.3380001 2.3103411 0.027658883 R-(-)-Heptan-2-ol 3.842 3.7859976 0.056002401 R-(-)-Hexan-2-ol 3.3399999 3.287786 0.052213971 R-(-)-Pentan-2-ol 2.8399999 2.786279 0.053721022 racemic-1,2-Dichlorohexafluo2.214 2.2990749 -0.085074782 Rb+ 2.4400001 2.4400001 4.2366111E-13 Reserpine 22.15 22.15 7.1942452E-12 Resorcinol 4.618 4.6874585 -0.069458544 Resveratrol 10.23 10.274718 -0.044718459 riboflavin 17.309 17.309 1.1581847E-12 Rifampin 31.77 31.762081 0.007917963 Risperidone 15.88 15.88 1.5969448E-12 Ritanserin 17.52 17.549105 -0.029104922 Rivastigmine 9.4899998 9.46947 0.020529971 Rizatriptan 12.08 11.954976 0.12502438 Rofecoxib 11.915 11.940092 -0.02509205 Rolipram 10.49 10.571103 -0.081103146 Ropindole 10.18 10.056666 0.12333395 Ropivacaine 11.16 10.939388 0.22061177 S-(+)-Butan-2-ol 2.3380001 2.3103411 0.027658883 S-(+)-Heptan-2-ol 3.842 3.7859976 0.056002401 S-(+)-Hexan-2-ol 3.3399999 3.287786 0.052213971 S-(+)-Pentan-2-ol 2.8399999 2.786279 0.053721022 Saccharin 6.3959999 6.3959999 5.4978244E-13 SCN- 4.23 4.23 4.0945025E-13 sec-Butyl acetate 3.0539999 3.1887238 -0.13472389 sec-Butylamine 2.4649999 2.4921987 -0.027198717 sec-Butylbenzene 4.506 4.6945786 -0.18857886 serotonin 8.1529999 8.1240425 0.028957421 Sevoflurane 1.502 1.455368 0.046632014 simazine 7.322 7.5512767 -0.22927685 simvastatin 15.551 15.551 -4.5208282E-12 Sparteine 8.4099998 8.3954372 0.01456316 streptomycin 21.43 21.429976 0.000024526302 Strychnine 13.3 13.26788 0.032119896 Styrene 3.8559999 3.9380112 -0.082011171 Succinamide 5.5100002 5.5980849 -0.088084824 sucrose 14.19 14.19 1.060485E-12 Sulfonal 6.4899998 6.2660427 0.2239572 sulfotep 7.4000001 7.4514546 -0.051454566 sulfur dioxide 0.778 0.778 3.1574743E-13 sulindac 13.78 13.808975 -0.028975347 sulpiride 13.8 13.870583 -0.070582218 sultopride 13.31 13.366398 -0.056397397 sumatriptan 11.78 11.98392 -0.20392011 Suprofen 9.6730003 9.6160765 0.056923471 tebuconazole 10.96 10.96 8.2778229E-13 tert-Butyl acetate 2.802 2.802 6.9677597E-13 tert-Butyl alcohol 1.9630001 1.9630001 5.6044058E-13 tert-Butylamine 2.493 2.4407413 0.052258775 tert-Butylbenzene 4.4130001 4.7992167 -0.38621697 testosterone 11.69 11.878065 -0.18806516 Tetrachloroethylene 3.177 3.4352643 -0.25826436 Tetrachloromethane 2.823 2.9251151 -0.10211506 tetracycline 18.190001 18.236765 -0.046764158 tetraethylene glycol 6.6700001 6.5622668 0.10773294 Tetrafluoromethane -0.81699997 -0.81699997 4.1144865E-13 Tetrahydrofuran 2.1530001 2.4200106 -0.26701051 Tetrahydropyran 2.6129999 2.9497645 -0.33676448 thiabendazole 8.7620001 8.553977 0.20802338 thiazole 2.8770001 3.1774838 -0.30048388 thiophene 2.819 2.9354551 -0.11645518 Thiophenol 4.1220002 4.0973768 0.024623221 thujane 4.48 4.602191 -0.12219078 thymine 4.888 4.888 4.858336E-13 Toluene 3.325 3.3817372 -0.05673724 Toluene-2,4-diisocyanate 6.21 6.274869 -0.064868875 Toluene-2,6-diisocyanate 6.0500002 5.9436798 0.1063202 trans,trans-Hexa-2,4-diene 2.881 2.7553086 0.12569137 trans-1,2-Dichloroethene 2.2780001 2.1346724 0.14332755 trans-1,2-Dichlorohexafluoro2.1689999 2.2990749 -0.13007478 trans-But-2-ene 1.664 1.8077819 -0.14378193 trans-cinnamic acid 5.7969999 5.7325215 0.064478248 trans-Penta-1,3-diene 2.25 2.2837198 -0.033719789 Triacetin 5.9640002 6.0159106 -0.051910587 triadimefon 10.63 10.55391 0.076089524 triadimenol 10.51 10.55391 -0.043910481 Triazole 3.4395001 3.3775611 0.061938975 Tribromomethane 3.6329999 3.6329999 4.5119464E-13 Trichloroethylene 2.5940001 2.7849684 -0.19096841 Trichloromethane 2.48 2.2748191 0.20518088 Triethanolamine 5.3099999 5.3445382 -0.034538046 Triethyl citrate 7.98 8.041769 -0.061768629 Triethyl phosphate 4.75 4.736865 0.01313486 Triethylamine 3.04 3.2409089 -0.20090894 triethylene glycol 5.1300001 5.1685839 -0.038583856 Triethylthiourea 6.0900002 6.0900002 2.0516921E-13 Trifluoromethane -0.27399999 -0.23336683 -0.040633172 Triiodomethane 6.4200001 6.4200001 3.952394E-13 Trimethylamine 1.62 1.8695538 -0.24955384 Trional 6.4400001 6.5966492 -0.15664925 Undecan-1-ol 6.1279998 6.0728045 0.055195514 Undecan-2-one 5.7319999 5.756918 -0.024917908 uracil 3.6259999 3.6259999 4.2721382E-13 Urea 3.3199999 3.3199999 3.5482728E-13 Valeronitrile 3.04 3.1672592 -0.12725928 Vanillic acid 6.2119999 6.2121854 -0.00018518548 Vanillin 5.73 5.7096262 0.020374004 Venlafaxine 10.4 10.310076 0.089924067 Verapamil 17.51 17.542797 -0.032796767 Viloxazine 8.6400003 8.4540663 0.18593381 Vinclozolin 8.1070004 8.1070004 6.6080474E-13 Warfarin 11.72 11.517018 0.20298149 Water 0.25999999 0.20384556 0.056154437 xanthene 7.1529999 6.923162 0.22983804 Xenon 0.37799999 0.37799999 -1.443845E-13 Xylitol 6.0869999 6.0862937 0.00070613495 Zaleplon 12.428 12.446367 -0.018367346 Zeranol 12 12 1.5702994E-12 Zidovudine 9.2489996 9.2271585 0.021841178 Zimeldine 10.662 10.595966 0.066033274 Ziprasidone 16.4 16.379509 0.020490836 Zolpidem 12.68 12.654908 0.02509205 Zopiclone 14.52 14.456475 0.063525185 ____________________________________________________________________ Molecular weight range used in building the models: 4.002602 - 822.881599999999 All atom types were considered... No included variables in the analysis. Probability cut-off: 0.05 Transformation Index: 1 Property Index: 1 Parms:-1.741 ; 31.77 ; 4.002602 ; 822.881599999999 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 11:13:10 AM 6/5/2020 ;