_____________________________________________________________________________ Model of S_Lit _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 1011 1409.651273 F=550.4962389 Mean 1 804.6750048 rsquare=0.9967168 Total (corrected) 1010 604.9762682 s=0.0552371 Regression 359 602.9899799 1.6796378 Residual 651 1.9862883 0.0030511 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = 0.026230322 0.0176634 1.48501 0.137853 Number of C atoms 0.061623801 0.00372247 16.5546 <<0.00000001 Number of H atoms -0.043492932 0.00168683 25.7839 <<0.00000001 Number of F atoms 0.019194694 0.00901785 2.12852 0.0335353 Number of O atoms 0.25415373 0.00315057 80.669 <<0.00000001 Number of Br atoms 0.25502509 0.0121467 20.9954 <<0.00000001 Number of S atoms 0.47101596 0.0635366 7.4133 2.60231E-13 Number of N atoms 0.34163851 0.00809413 42.2082 <<0.00000001 Number of I atoms 0.32023269 0.0109101 29.3521 <<0.00000001 Number of O- atoms -2.0197823 0.0582811 34.6559 <<0.00000001 Number of B- atoms 1.4811385 0.076711 19.308 <<0.00000001 Number of N+ atoms 1.2077414 0.058015 20.8177 <<0.00000001 Number of Cl- atoms-1.1162304 0.0579925 19.2478 <<0.00000001 Number of C- atoms -1.3976822 0.0562779 24.8354 <<0.00000001 Number of Cs+ atoms2.7437696 0.0579925 47.3125 <<0.00000001 Number of F- atoms -1.4262303 0.0579925 24.5934 <<0.00000001 Number of K+ atoms 2.6737697 0.0579925 46.1054 <<0.00000001 Number of Li+ atoms1.5937697 0.0579925 27.4823 <<0.00000001 Number of N- atoms -1.2669461 0.0587143 21.5781 <<0.00000001 Number of Na+ atoms2.3537698 0.0579925 40.5875 <<0.00000001 Number of As+ atoms1.6211385 0.076711 21.1331 <<0.00000001 Number of P+ atoms 1.5711385 0.076711 20.4813 <<0.00000001 Number of C+ atoms 2.7880414 0.055876 49.8969 <<0.00000001 Number of C(=O)-O- pairs 2.1858287 0.282585 7.73512 2.49347E-14 Number of Cl(=O)(=O)(=O) 3.3629148 0.078643 42.7618 <<0.00000001 Number of C!-C(CH3)! pairs 0.63854569 0.0631668 10.1089 5.96943E-23 Number of C(=O)(OH)-C(H)(H)(NH2) pairs 1.9354377 0.0559205 34.6105 <<0.00000001 Number of C(NH2)(NH2)=N pairs -0.70042878 0.0628307 11.1479 2.66629E-27 Number of N(H)-S(=O)(=O) pairs 1.3015925 0.283604 4.58947 0.00000500246 Number of C(H)!-C(H)(H) pairs -0.90144712 0.0783561 11.5045 7.20382E-29 Number of C(H)*C(NH2)* pairs 0.12361249 0.0083234 14.8512 2.8026E-45 Number of C*S(=O)(=O)* pairs -1.2140239 0.137194 8.84898 3.88252E-18 Number of C-N+ pairs -1.1458124 0.193603 5.91835 0.00000000445001 Number of C(CH3)=C(H)(H) pairs -0.10339113 0.0248103 4.16727 0.0000334666 Number of C(H)(OH)-C(F)(F)(F) pairs 0.086905129 0.0205945 4.21981 0.0000266501 Number of C(H)(F)(F)-C(H)(H)(Cl) pairs 0.6210838 0.0560045 11.0899 4.75696E-27 Number of C*C(H)* pairs 0.029831301 0.00583707 5.11067 0.000000383788 Number of C(H)(H)(Cl)-C(H)(H)(Cl) pairs 0.33504635 0.0331999 10.0918 6.99356E-23 Number of C(H)!-C(CH3)(CH3)! pairs 0.91686052 0.16346 5.60909 0.0000000262515 Number of C(F)(F)-C(H)(H)(OH) pairs 0.19227529 0.0251767 7.63703 5.14281E-14 Number of C(Cl)=C(H)(H) pairs 0.59789193 0.0562028 10.6381 3.99672E-25 Number of C*N* pairs -0.053474441 0.0102788 5.2024 0.000000238177 Number of C(=O)-O(CH3) pairs -0.17667498 0.0139784 12.6391 4.21727E-34 Number of C(#N)-C(H)(H) pairs 0.50626999 0.0759016 6.67008 4.20395E-11 Number of C(=O)!-N(H)! pairs -0.088756122 0.0298467 2.97373 0.00301191 Number of C(=O)(NH2)(CH3) 0.61959141 0.055769 11.11 3.89463E-27 Number of C(H)!-C(=O)! pairs 0.23253456 0.0410557 5.66387 0.0000000192878 Number of C(=O)!-O! pairs 0.6160596 0.0470578 13.0915 2.75635E-36 Number of O-S(=O)(=O) pairs -1.140066 0.0724662 15.7324 <<0.00000001 Number of Br- atoms-0.32623032 0.0579925 5.62539 0.0000000239579 Number of C(=S)(=S)-0.74317014 0.0824632 9.01215 9.89531E-19 Number of C(F)(F)-O pairs -0.34781039 0.0241011 14.4313 4.61027E-43 Number of C(F)(F)(Cl)-O pairs -0.52967381 0.0313455 16.8979 <<0.00000001 Number of C(H)(H)(F)-O pairs 1.1580632 0.301862 3.8364 0.000132596 Number of C(H)!-C(H)(OH) pairs -0.70981717 0.0440579 16.111 <<0.00000001 Number of C(F)(Cl)!-C(F)(Cl)! pairs -0.3394551 0.0437236 7.76366 2.01686E-14 Number of C(OH)-C(=O)(OH) pairs 0.49117842 0.100934 4.86635 0.00000131825 Number of C(H)(H)-N! pairs 1.2854681 0.0925516 13.8892 2.8805E-40 Number of C!=N! pairs -0.79608345 0.104981 7.58313 7.62959E-14 Number of C(#N)(NH2) 0.61522299 0.0567499 10.841 5.5635E-26 Number of C(H)-C(Cl)(Cl)(Cl) pairs 0.1687666 0.0510145 3.30821 0.00097208 Number of N(H)-S(=O)(=O)(CH3) pairs 0.30424613 0.0857271 3.54901 0.000404484 Number of C!-C(H)(H) pairs -0.52077025 0.12449 4.18323 0.0000312378 Number of S(=O)(CH3)(CH3) 1.0765643 0.0630732 17.0685 <<0.00000001 Number of C(=O)(NH2)-O pairs 0.40285659 0.0293959 13.7045 2.48572E-39 Number of C(H)-C(=O)(OH) pairs -0.21500199 0.0255373 8.41913 1.28737E-16 Number of C(=O)=N pairs -0.25537673 0.0162644 15.7016 <<0.00000001 Number of I- atoms 0.92376965 0.0579925 15.9291 <<0.00000001 Number of C!=N(NO2) pairs -1.5303146 0.0825972 18.5275 <<0.00000001 Number of C(CH3)!-N! pairs -1.4145055 0.0864705 16.3582 <<0.00000001 Number of C(CH3)-N+(CH3)(CH3)(CH3) pairs -0.58196288 0.125952 4.62052 0.00000432254 Number of S(=O)(=O)(OH)(CH3) 0.81289482 0.0637928 12.7427 1.34749E-34 Number of C(=O)(CH3)-N(CH3)(CH3) pairs 0.70031554 0.0556276 12.5894 7.27975E-34 Number of C(H)=N(OH) pairs -0.73039323 0.113671 6.42553 0.000000000202141 Number of N(#N) -0.64393193 0.0588213 10.9473 1.95693E-26 Number of C(H)(H)-O(NO2) pairs -0.62322694 0.0319545 19.5036 <<0.00000001 Number of N(=O)(#N)-0.54808563 0.058823 9.31754 7.2481E-20 Number of N!-N(=O) pairs 0.4533388 0.0564467 8.03128 2.67161E-15 Number of O(=O) -0.53453779 0.0579859 9.21842 1.70642E-19 Number of C(H)!-C(=O)(CH3) pairs 0.73364526 0.0963578 7.61376 6.09919E-14 Number of C(=O)(NH2)(NH2) 0.57805508 0.056641 10.2056 2.42764E-23 Number of C-C(H)(CH3)(CH3) pairs 7.2211189 0.52722 13.6966 2.72499E-39 Number of N=N(#N) pairs -1.1977938 0.131595 9.10215 4.61437E-19 Number of Cl atoms 0.066126823 0.0060899 10.8584 4.68771E-26 Number of C(F)(F)-C(F)(F)(F) pairs 2.6638987 0.750012 3.55181 0.000400256 Number of C(F)(F)-C(H)(Cl)(Br) pairs 0.50677371 0.0564768 8.97313 1.37475E-18 Number of C(H)(F)-C(H)(F)(F) pairs 0.34428686 0.0563247 6.11254 0.00000000139878 Number of C*C* pairs 0.024163686 0.00623157 3.87763 0.000112299 Number of C(H)(F)(Cl)-C(H)(F)(Cl) pairs 0.28531644 0.0561819 5.07844 0.000000453004 Number of C(H)*C(=O)* pairs -0.96168751 0.115799 8.30477 3.18789E-16 Number of C(H)(H)-C(H)(H)(Cl) pairs 0.23054335 0.0238533 9.66504 3.39513E-21 Number of C(H)(H)(Cl)-C(F)(F)(CH3) pairs 0.31738037 0.0560062 5.66688 0.000000018963 Number of C(F)(Cl)-C(F)(F)(F) pairs -0.84511161 0.157011 5.3825 0.0000000913324 Number of C*-C(=O)(OH) pairs -0.3659423 0.0559286 6.54302 9.56703E-11 Number of C(H)(H)-C(=O)(CH3) pairs 0.35634273 0.0314744 11.3217 4.63764E-28 Number of C(=O)-C(H)(H) pairs 0.14030999 0.0112307 12.4935 2.07393E-33 Number of C(Br)(OH)-C(H)(H)(OH) pairs 0.50818104 0.0575507 8.83015 4.54016E-18 Number of C(F)(Br)-C(F)(F)(F) pairs -0.16431181 0.0293768 5.59325 0.0000000286851 Number of C*-C(H)(H)(Cl) pairs 0.19961172 0.0288309 6.92353 7.82346E-12 Number of C(I)*C(OH)* pairs -0.17241402 0.0467332 3.68933 0.000236847 Number of C(H)(H)!-N(H)! pairs 0.052802432 0.0093028 5.67597 0.0000000180118 Number of C(H)(H)-C(H)(=O) pairs 0.2409562 0.0181538 13.273 3.53876E-37 Number of C*-C! pairs 0.37637874 0.115981 3.24517 0.00121236 Number of C(F)(F)(F)-C(F)(F)(Br) pairs -0.424463 0.0569758 7.44989 2.00189E-13 Number of C(H)(H)-N+ pairs -0.34224847 0.0452422 7.56481 8.71938E-14 Number of C(=O)(=O)-0.30236876 0.056115 5.38838 0.0000000884793 Number of C(OH)-C(H)(H) pairs -0.43535033 0.037725 11.5401 4.99878E-29 Number of C(=O)*C(Cl)* pairs 0.79171532 0.100348 7.88973 7.83921E-15 Number of C(H)(H)(OH)-C(H)(H)(OH) pairs 0.33417529 0.0396212 8.43425 1.14098E-16 Number of C(H)(H)!-S! pairs -1.1277022 0.0665827 16.9369 <<0.00000001 Number of C(H)(CH3)-N(CH3)(CH3) pairs 0.84399498 0.0683622 12.3459 1.02706E-32 Number of N-N(H) pairs -0.38158196 0.112272 3.39872 0.000703456 Number of C*-O- pairs -0.8958264 0.0857909 10.442 2.61645E-24 Square_root_of_Number of consecutive carbons 0.14240246 0.0160733 8.85958 3.555E-18 Number of C!-C(H)(H)(CH3) pairs 1.1351875 0.13398 8.47279 8.38217E-17 Number of consecutive carbons -0.016195269 0.00437975 3.69776 0.000229221 Number of C(H)!-C(H)(H)! pairs 1.5624694 0.134678 11.6016 2.65585E-29 Number of C(F)(F)-C(H)(H)(F) pairs 0.22272389 0.0625838 3.55881 0.000389865 Number of C(H)(F)(F)(CH3) 0.33275279 0.0561286 5.9284 0.00000000419466 Number of C*-C(F)(F)(F) pairs -0.20035079 0.0203789 9.8313 7.60153E-22 Number of C*-O pairs -0.21607168 0.03446 6.27022 0.000000000533483 Number of C(H)*C(OH)* pairs 0.099288717 0.0101458 9.78617 1.14343E-21 Number of C(H)-C(H)(=O) pairs 0.23474507 0.0282097 8.32142 2.79548E-16 Number of C(H)(H)(H) 0.38675928 0.056001 6.90629 8.78712E-12 Number of C(=O)!-C(H)(H)! pairs 0.19081143 0.0167338 11.4027 2.03639E-28 Number of C(F)(Cl)(Cl)-O pairs -0.52369386 0.0596696 8.77656 7.07492E-18 Number of C(Cl)(Cl)-O pairs -0.42173442 0.0433782 9.72227 2.03299E-21 Number of C(Cl)(Br)-O pairs -0.38492364 0.0570782 6.74379 2.59261E-11 Number of C(F)-C(F)(F) pairs -0.55054229 0.0606158 9.08249 5.45404E-19 Number of C(F)(F)!-C(F)(F)! pairs -0.25360245 0.0302908 8.37227 1.86895E-16 Number of C(NH2)*N(H)* pairs -0.35792184 0.0441272 8.11113 1.44513E-15 Number of C(H)(H)(F)(F) 0.37018049 0.0562926 6.57601 7.73835E-11 Number of C(Cl)=C(Cl)(Cl) pairs -0.27164105 0.02895 9.38311 4.09661E-20 Number of C(#N)-C(H)(CH3)(CH3) pairs 0.37841788 0.0557964 6.78211 2.01279E-11 Number of C(=O)-N(CH3) pairs -0.54026151 0.0563501 9.58758 6.77037E-21 Number of C(H)(H)-N(CH3) pairs -3.3123274 0.258382 12.8195 5.76291E-35 Number of C(OH)(CH3)(CH3)-C(OH)(CH3)(CH3) pairs 0.38459665 0.0556906 6.90596 8.80664E-12 Number of C(#N)-C(H)(H)(CH3) pairs 0.38305581 0.0558891 6.85386 1.24889E-11 Number of C(=O)*C(CH3)* pairs 0.41624448 0.08988 4.63111 0.00000411144 Number of C(H)(OH)!-C(H)(NH2)! pairs 1.650257 0.131436 12.5556 1.05355E-33 Number of C(H)(H)-C(H)(H) pairs 0.014448641 0.00273828 5.27654 0.000000161089 Number of C(F)(F)-C(H)(H)(Br) pairs 0.4484427 0.0564947 7.93778 5.44973E-15 Number of C(H)(F)-C(H)(F) pairs -0.59720904 0.124005 4.81599 0.00000168876 Number of C(F)(F)(Cl)-C(F)(Cl)(Cl) pairs -0.36614898 0.040851 8.96303 1.4965E-18 Number of C(F)(Cl)-C(F)(F)(Cl) pairs -0.23907946 0.0209858 11.3924 2.26157E-28 Number of C(H)(H)(F)-C(H)(H)(Br) pairs 0.36524466 0.0562266 6.49594 0.000000000129292 Number of C(F)(F)(F)-C(H)(H)(OH) pairs 0.19699951 0.0561921 3.50582 0.000475199 Number of C(F)(F)(CH3)-C(F)(Cl)(CH3) pairs 0.2291815 0.0561417 4.0822 0.0000481349 Number of C(H)-C(H)(H)(OH) pairs 0.12070829 0.0225117 5.36203 0.000000101995 Number of C*C(NH2)* pairs 0.58786792 0.0665205 8.8374 4.27481E-18 Number of C(CH3)!-C(H)(OH)! pairs 0.54349905 0.0500842 10.8517 5.00756E-26 Number of C(Cl)(Cl)(Cl)(NO2) -0.44443682 0.0570781 7.78646 1.70166E-14 Number of C(H)*N(H)* pairs -0.19820683 0.0713638 2.77741 0.00558078 Number of C(H)(H)!-C(H)(OH)! pairs -1.8632654 0.337103 5.52728 0.000000041393 Number of C!=C(H)(CH3) pairs -0.234613 0.0588272 3.98817 0.0000713851 Number of C(H)!-N pairs -0.59203655 0.0622355 9.51285 1.31208E-20 Number of C(H)(H)!-N* pairs 0.87832165 0.100018 8.7816 6.78688E-18 Number of C(H)(H)(CH3)-S(=O)(=O) pairs -0.23836716 0.0241235 9.88113 4.83475E-22 Number of C(F)(F)(F)(F) -0.38948044 0.0563202 6.91546 8.26083E-12 Number of C(H)-C(CH3)! pairs 1.7400581 0.188478 9.23218 1.51583E-19 Number of C*-O! pairs -0.15014762 0.0148793 10.091 7.04297E-23 Number of C(F)(F)-C(H)(H)(Cl) pairs 0.23771942 0.0560655 4.24003 0.0000243977 Number of C(H)(H)(Cl)-C(H)(Cl)(CH3) pairs 0.3413429 0.0559759 6.09803 0.00000000152683 Number of C(H)(H)-C(H)(H)(Br) pairs 0.062360626 0.0172986 3.60495 0.000327467 Number of C(H)(H)(Br)-C(F)(F)(CH3) pairs 0.29431745 0.0563006 5.22761 0.000000208632 Number of C(Br)(CH3)(CH3)(CH3) 0.3556233 0.0565872 6.28452 0.000000000488302 Number of C(F)(F)(F)-C(F)(F)(Cl) pairs -0.34707937 0.0562705 6.16805 0.000000000998712 Number of N*N* pairs 1.2160573 0.40364 3.01273 0.00265364 Number of O(H)(H) 0.25660181 0.0578531 4.4354 0.0000101978 Number of C!-S! pairs -0.62000239 0.077556 7.99426 3.5459E-15 Number of C(H)*C(NO2)* pairs -0.091061071 0.0156481 5.8193 0.00000000792909 Number of C(F)(F)(Cl)-C(F)(F)(Cl) pairs -0.32434452 0.0562557 5.76554 0.0000000108093 Number of C(H)-C(H)(H)(Cl) pairs 0.30012444 0.0556089 5.39706 0.0000000844192 Number of C(H)!-O pairs -0.73277885 0.0793281 9.23731 1.45024E-19 Number of N=N pairs-0.36529833 0.0581428 6.28277 0.00000000049362 Number of C-C(=O) pairs -0.53679907 0.0667343 8.04383 2.42646E-15 Number of C*S* pairs -1.0450897 0.111497 9.37324 4.46484E-20 Number of C!-C(H)(=O) pairs 0.22386973 0.0563592 3.9722 0.0000762676 Number of C(=O)-N(H) pairs 0.08379133 0.0181513 4.61627 0.00000441003 Number of C(H)*N* pairs -0.034082539 0.00691577 4.92824 0.000000969255 Number of C(=O)-C(H)(H)(CH3) pairs 0.13124454 0.0185144 7.08876 2.53844E-12 Number of C*C(=O)* pairs -0.082901113 0.0127038 6.52569 0.000000000106911 Number of C(H)(H)(Cl)(Cl) 0.30247405 0.0561783 5.38418 0.0000000905076 Number of C(H)(H)-N* pairs 1.1296222 0.179462 6.2945 0.000000000459012 Number of C(H)(H)(Cl)-C(H)(Cl)(Cl) pairs 0.27518052 0.0563901 4.87995 0.00000123248 Number of C(H)(H)(H)(F) 0.25929731 0.0559774 4.63218 0.00000409079 Number of C(OH)!-C(H)(OH)! pairs -0.43203735 0.0606887 7.11891 2.06204E-12 Number of C*-S(H) pairs -0.29003283 0.0640984 4.5248 0.00000676314 Number of N(H)(CH3)-S(=O)(=O) pairs -0.69512415 0.0825348 8.4222 1.25621E-16 Number of C(H)(Cl)(Cl)-C(H)(Cl)(Cl) pairs 0.23121625 0.0568238 4.06901 0.0000508957 Number of Cl(Cl) 0.15331918 0.0582504 2.63207 0.00861605 Number of C(=O)(OH)-C(H)(CH3) pairs -0.67919111 0.158155 4.29445 0.0000192012 Number of C(F)(F)(CH3)-C(H)(H)(CH3) pairs 0.21245004 0.0561611 3.78287 0.000164141 Number of C(H)-C(=O)(CH3) pairs 0.24070589 0.0395027 6.0934 0.00000000157006 Number of C(=O)(CH3)-C(H)(H)(CH3) pairs 0.30104038 0.0554358 5.43043 0.0000000704283 Number of C atoms crossed with Number of N+ atoms 0.26655808 0.0196766 13.547 1.53844E-38 Number of C atoms crossed with Number of N- atoms 1.4853162 0.0859125 17.2887 <<0.00000001 Number of C atoms crossed with Number of N(H)-S(=O)(=O) pairs -0.21609013 0.0259771 8.31848 2.86101E-16 Number of C atoms crossed with Number of C(H)!-C(H)(H) pairs 0.078239784 0.00496695 15.7521 <<0.00000001 Number of C atoms crossed with Number of C(H)(H)-N! pairs -0.078743286 0.00820596 9.59586 6.29029E-21 Number of C atoms crossed with Number of C(H)(H)-C(=O)(NH2) pairs 0.26541248 0.061872 4.28971 0.0000196086 Number of C atoms crossed with Number of C(H)*C(=O)* pairs 0.13926497 0.0185279 7.51649 1.23833E-13 Number of C atoms crossed with Number of C*-C(=O)(OH) pairs 0.021729376 0.00669828 3.24402 0.00121719 Number of C atoms crossed with Number of C*-C! pairs -0.030380597 0.00656802 4.62553 0.00000422132 Number of C atoms crossed with Number of C*C(OH)* pairs -0.017812155 0.00169267 10.5231 1.20687E-24 Number of C atoms crossed with Number of C(H)!-N(H) pairs -0.023978461 0.00611413 3.92181 0.0000938213 Number of C atoms crossed with Number of N*N* pairs -0.30684972 0.0995158 3.08343 0.00210187 Number of C atoms crossed with Number of O-P(=S) pairs -0.03758046 0.00454685 8.26516 4.3534E-16 Number of H atoms crossed with Number of C(=O)-O- pairs 0.5055263 0.0644615 7.84229 1.12038E-14 Number of H atoms crossed with Number of C(H)!-C(CH3)(CH3)! pairs -0.063699991 0.00973574 6.5429 9.57472E-11 Number of H atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs 0.0032359103 0.000803015 4.0297 0.0000600407 Number of H atoms crossed with Number of C(H)(OH)-C(H)(H)(OH) pairs 0.020731656 0.00124154 16.6984 <<0.00000001 Number of H atoms crossed with Number of C(F)(F)(Cl)-O pairs 0.094864801 0.0261222 3.63158 0.000295839 Number of H atoms crossed with Number of C(H)(H)(F)-O pairs -0.31874621 0.100014 3.18702 0.00148158 Number of H atoms crossed with Number of C(H)(H)-N! pairs 0.0284019 0.00551962 5.14563 0.000000320272 Number of H atoms crossed with Number of C!-C(H)(H) pairs 0.039167494 0.0073975 5.2947 0.000000146266 Number of H atoms crossed with Number of O-P(=S) pairs 0.01124204 0.0020618 5.45255 0.0000000624249 Number of F atoms crossed with Number of F atoms -0.012737683 0.00251388 5.06695 0.000000480501 Number of F atoms crossed with Number of Br atoms -0.041893084 0.00342972 12.2147 4.21174E-32 Number of F atoms crossed with Number of C(F)(Cl)-C(F)(F)(F) pairs 0.076814331 0.0218342 3.51807 0.000454047 Number of O atoms crossed with Number of C*-C(=O)(NH2) pairs 0.10562891 0.0151156 6.98808 5.05395E-12 Number of O atoms crossed with Number of C(H)(H)!-N(CH3)! pairs 0.18783538 0.018699 10.0452 1.07551E-22 Number of O atoms crossed with Number of C(OH)-C(H)(H) pairs 0.068926521 0.00847516 8.13277 1.22238E-15 Number of O atoms crossed with Number of C(H)*C(Cl)* pairs -0.027783969 0.00457359 6.07487 0.00000000175539 Number of O atoms crossed with Number of C*-O pairs 0.10120209 0.0148494 6.81524 1.61555E-11 Number of O atoms crossed with Number of C(H)*C(OH)* pairs -0.020065367 0.00321956 6.23233 0.000000000673859 Number of O atoms crossed with Number of C(H)!-O pairs 0.075272277 0.00744476 10.1108 5.86559E-23 Number of O atoms crossed with Number of C(=O)-O pairs -0.042250913 0.0030528 13.84 5.12198E-40 Number of O atoms crossed with Number of C(=O)(OH)-C(H)(CH3) pairs 0.50581682 0.046885 10.7885 9.29478E-26 Number of S atoms crossed with Number of C*C(H)* pairs 0.11550485 0.0196578 5.87579 0.00000000570975 Number of S atoms crossed with Number of C(H)*C(Cl)* pairs -0.12555459 0.0233923 5.36735 0.0000000991117 Number of S atoms crossed with Number of C(CH3)*N* pairs 0.2016661 0.0552143 3.65243 0.000273114 Number of N atoms crossed with Number of N atoms -0.016393853 0.00233425 7.02317 3.97952E-12 Number of N atoms crossed with Number of C(=O)!-O! pairs -1.8667414 0.123316 15.1379 <<0.00000001 Number of N atoms crossed with Number of C!=N! pairs 0.17884177 0.0339251 5.27167 0.000000165304 Number of N atoms crossed with Number of C*-C(=O) pairs 0.31250575 0.0289683 10.7878 9.35011E-26 Number of N atoms crossed with Number of C(H)(H)!-C(H)(OH)! pairs 0.43767491 0.05719 7.653 4.57339E-14 Number of N atoms crossed with Number of C(H)-N! pairs -0.098484054 0.0158247 6.22342 0.000000000711787 Number of C(H)!-C(H)(H) pairs crossed with Number of C*C(H)* pairs -0.1809281 0.0218664 8.27424 4.05392E-16 Number of C(CH3)=C(H)(H) pairs crossed with Number of C(=O)-O(CH3) pairs 0.20729032 0.0617089 3.35916 0.000811016 Number of C*C(H)* pairs crossed with Number of C(H)*C(Cl)* pairs 0.013239197 0.00226311 5.85 0.00000000663549 Number of C*C(H)* pairs crossed with Number of C(CH3)*N* pairs -0.059765425 0.0131663 4.53929 0.00000632361 Number of C(=O)!-N(H)! pairs crossed with Number of C*-C! pairs -0.29150742 0.0408356 7.13857 1.79991E-12 Number of C(F)(F)-O pairs crossed with Number of C(H)(H)(F)-O pairs 0.3917838 0.0724582 5.40703 0.0000000799782 Number of C(F)(F)-O pairs crossed with Number of C(F)(F)-C(H)(F)(Cl) pairs 0.33646017 0.044954 7.48455 1.55982E-13 Number of C(H)(H)-N! pairs crossed with Number of C*C* pairs -0.091762103 0.0222375 4.12646 0.0000398734 Number of C(H)(H)-N! pairs crossed with Number of C(=O)!-C(H)(H)! pairs 0.31206423 0.0869653 3.58837 0.000348716 Number of C!=N! pairs crossed with Number of Cl atoms 0.098868489 0.0306146 3.22945 0.00128027 Number of C(H)(H)-C(=O)(CH3) pairs crossed with Number of C(=O)-C(H)(H) pairs -0.33639285 0.064601 5.20724 0.000000232206 Square_root_of_Number of consecutive carbons crossed with Number of C(H)!-C(H)(H)! pairs -0.90637451 0.0836693 10.8328 6.0247E-26 Square_root_of_Number of consecutive carbons crossed with Number of C(H)(H)!-C(H)(OH)! pairs 1.3693008 0.223034 6.13943 0.00000000118856 Number of consecutive carbons crossed with Number of C(H)!-C(H)(H)! pairs 0.13276899 0.0128161 10.3595 5.7157E-24 Number of consecutive carbons crossed with Number of C(H)(H)!-C(H)(OH)! pairs -0.22994052 0.0351224 6.54683 0.000000000093361 Number of C(CH3)*C(CH3)* pairs 0.082352877 0.0147359 5.58858 0.0000000294437 Number of C(=O)(CH3)(CH3) 0.29763967 0.0554675 5.36602 0.0000000998267 Number of C*-C(H)(CH3)! pairs 0.31316254 0.062093 5.04345 0.000000541818 Number of C(F)(F)(Br)(Br) -0.18928324 0.0427377 4.42895 0.0000105016 Number of C(=O)(CH3)-C(CH3)(CH3) pairs 0.2797052 0.0555704 5.03335 0.000000570414 Number of C(H)(=O)(CH3) 0.27134314 0.0555619 4.88362 0.00000121027 Number of C(F)(F)(F)-C(F)(Cl)(Br) pairs -0.17952281 0.0564467 3.1804 0.00151553 Number of C(F)(Cl)(Cl)-C(F)(Cl)(Cl) pairs -0.27851367 0.0568739 4.89704 0.00000113228 Number of C*N(H)* pairs -0.32071865 0.0580906 5.52101 0.0000000428539 Number of C(H)(H)-C(H)(Cl)(Cl) pairs -0.22998661 0.0562508 4.08859 0.0000468478 Number of C(H)(CH3)=N(OH) pairs -0.18040857 0.055769 3.23492 0.00125624 Number of C(H)(H)-C(F)(F)(Br) pairs 0.27183354 0.0569668 4.77179 0.00000209491 Number of C(H)(F)(F)-C(H)(H)(F) pairs 0.15115324 0.0561946 2.68982 0.00726702 Number of C(H)(Cl)(Cl)(CH3) 0.20504636 0.0560029 3.66135 0.00026389 Number of C(H)(Cl)(Cl)(OH) 0.16832033 0.0561882 2.99565 0.00280544 Number of C*-C(H) pairs 0.042924765 0.0127721 3.36083 0.000806191 Number of N!-N(H)! pairs -0.091109462 0.02831 3.21827 0.0013307 Number of C(F)(F)(CH3)(CH3) 0.16904932 0.0561122 3.0127 0.00265385 Number of C(H)(H)(OH)-C(H)(H)(Cl) pairs 0.16666004 0.055648 2.9949 0.00281233 Number of C(H)!-N(H)! pairs 0.046314582 0.0178119 2.6002 0.00945299 Number of C(H)(H)(Cl)(CH3) 0.23081376 0.0556703 4.14609 0.0000366592 Number of C*=C(Cl)! pairs 0.60238832 0.0594152 10.1386 4.52993E-23 Number of C(=O)-C(CH3)(CH3)(CH3) pairs 0.10526195 0.0354171 2.97207 0.00302815 Number of C(H)(=O)-C(H)(CH3)(CH3) pairs 0.24300173 0.0554482 4.3825 0.0000129587 Number of C(=O)=N(CH3) pairs -0.12460468 0.0560529 2.22298 0.0264375 Number of C(H)(=O)-C(H)(H)(CH3) pairs 0.24763967 0.0554675 4.46459 0.00000892515 Number of C(=O)-C(CH3)(CH3) pairs -0.94466156 0.114437 8.25484 4.72072E-16 Number of C(Cl)(Cl)=C(Cl)(Cl) pairs -0.17576961 0.0566248 3.10411 0.00196163 Number of C(H)(Br)(Br)(Br) -0.25564367 0.0652727 3.91655 0.0000958619 Number of C(H)(Cl)=C(Cl)(Cl) pairs -0.12180534 0.0562729 2.16455 0.030656 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C*S* pairs 0.13757734 0.0377804 3.6415 0.000284817 Number of C(H)(Br)-C(H)(H)(Br) pairs 0.1517722 0.0580766 2.61331 0.0091003 Number of C(H)(H)!-O! pairs 0.040235542 0.0103905 3.87234 0.000114728 Number of C(H)(H)(CH3)-C(H)(Cl)(CH3) pairs 0.180511 0.0556575 3.24325 0.00122047 Number of C(H)(CH3)-C(H)(H)(OH) pairs 0.10735865 0.0394884 2.71874 0.0066654 Number of C(H)(H)-C(H)(OH)(CH3) pairs 0.053250369 0.0176724 3.0132 0.00264953 Number of C(F)(F)(Cl)(Cl) -0.12725589 0.0405687 3.1368 0.00175744 Number of C(H)#C(H) pairs 0.238511 0.055946 4.26324 0.0000220359 Number of C(H)(H)(H)(OH) 0.14575671 0.0557211 2.61583 0.00903396 Number of C(=O)!-N(CH3)! pairs -0.17077656 0.048571 3.51602 0.000457527 Number of C(=O)!-N! pairs -0.20228246 0.0475662 4.25265 0.0000230854 Number of C(H)(H)(OH)-C(H)(CH3)(CH3) pairs 0.099987604 0.0393809 2.53899 0.0112665 Number of C(NH2)*C(NO2)* pairs -1.9249471 0.52077 3.69635 0.000230481 Number of C(H)(H)-C(=O)(NH2) pairs -0.71428174 0.261056 2.73612 0.00632586 Number of C(CH3)*C(NO2)* pairs -0.19355856 0.0590115 3.28001 0.00107349 Number of C(CH3)!-N(CH3)! pairs 0.30543223 0.0816179 3.74222 0.000192682 Number of C(H)(H)!-C(H)(NH2)! pairs 0.076274306 0.0279463 2.72932 0.00645688 Number of C(=O)-C(H)(CH3) pairs -0.62799847 0.0776774 8.0847 1.77213E-15 Number of C(H)(H)-C(OH)(CH3) pairs 0.14858928 0.0558201 2.66193 0.00789271 Number of C(H)(CH3)-C(=O)(CH3) pairs 0.68658447 0.0957608 7.16978 1.44946E-12 Number of C(H)(CH3)-N pairs 0.19611381 0.0577579 3.39545 0.000711836 Number of C(H)(H)-N! pairs crossed with Number of Cl atoms -0.1769176 0.0327431 5.4032 0.0000000816546 Number of C(F)(F)(Cl)-C(H)(H)(Cl) pairs 0.11531642 0.0561819 2.05256 0.0403729 Number of C(H)*C(CH3)* pairs 0.02999475 0.00447289 6.7059 3.32597E-11 Number of C*-O(CH3) pairs -0.044976927 0.0139756 3.21825 0.00133079 Number of C*C(OH)* pairs 0.1016526 0.0293609 3.46217 0.000558286 Number of C(H)*C(H)* pairs 0.030009141 0.00311852 9.62289 4.94548E-21 Number of C(F)(F)(F)-C(H)(F)(F) pairs -0.13541038 0.056302 2.40507 0.0163483 Number of C!-O pairs -0.35142028 0.0668063 5.26029 0.000000175578 Number of C atoms crossed with Number of C(H)(H)!-N(CH3)! pairs -0.010910229 0.00314854 3.46517 0.000552163 Number of C!-N(CH3)! pairs 1.1066957 0.131638 8.40711 1.41679E-16 Number of C(F)*C(F)* pairs 0.16446747 0.0535298 3.07245 0.00218 Number of C(H)(H)-S pairs -0.092834458 0.0288062 3.22273 0.00131039 Number of C*-C(CH3) pairs 0.13562143 0.0606962 2.23443 0.025673 Number of C(H)-O(CH3) pairs -0.14714316 0.0560833 2.62365 0.00883036 Number of C!-C(H)! pairs 0.049433846 0.0144694 3.41645 0.000659718 Number of C(=O) 0.15178497 0.05608 2.70658 0.00691263 Number of C(Cl)(Cl)(Cl)(Cl) -0.13135605 0.0569862 2.30505 0.0213658 Number of C(F)(F)(F)-C(F)(F)(CH3) pairs -0.12911385 0.0562803 2.29412 0.0219881 Number of C(=O)(CH3)-O- pairs 0.19763263 0.0799693 2.47136 0.0136242 Number of C!-C(H) pairs -0.32174605 0.100142 3.2129 0.00135558 Number of C(H)!-N(CH3)! pairs 0.047584716 0.0223674 2.12741 0.0336278 Number of S(H)(H)(=O)(=O) -0.25856787 0.0845803 3.05707 0.0022939 Number of C(=S)=N(CH3) pairs -0.16500537 0.0634928 2.5988 0.00949125 Number of C(=O)(OH)-C(H)(H)(I) pairs 0.12346379 0.0564422 2.18744 0.0289393 Number of C atoms crossed with Number of O atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs 0.0041231043 0.000592062 6.96397 5.95229E-12 Number of H atoms crossed with Number of C(F)(F)(F)-O pairs -0.14897668 0.0258737 5.75784 0.0000000112976 Number of H atoms crossed with Number of C(=O)(OH)-C(H)(CH3) pairs -0.037408255 0.00945098 3.95814 0.0000808254 Number of H atoms crossed with Number of C(NH2)*C(NO2)* pairs 0.27661702 0.0802978 3.44489 0.000594783 Number of F atoms crossed with Number of F atoms crossed with Number of F atoms 0.00066317641 0.000170966 3.87899 0.000111683 Number of F atoms crossed with Number of C(F)*C(F)* pairs -0.02415731 0.00963396 2.50751 0.0123143 Number of O atoms crossed with Number of C(=O)(CH3)-N(H) pairs 0.13338234 0.0128253 10.3999 3.90024E-24 Number of O atoms crossed with Number of C(H)(H)-C(=O)(CH3) pairs -0.059011981 0.018534 3.18399 0.00149705 Number of O atoms crossed with Number of S atoms crossed with Number of C*C(H)* pairs -0.016464131 0.00582785 2.82508 0.00481998 Number of O atoms crossed with Number of C(=O)(CH3)-O pairs crossed with Number of C(=O)(CH3)-O pairs -0.0073345504 0.00106974 6.85638 1.22805E-11 Number of O atoms crossed with Number of C(H)(H)-N! pairs crossed with Number of C*C* pairs -0.063519247 0.0176471 3.59941 0.000334423 Number of O atoms crossed with Number of C(H)*C(CH3)* pairs 0.012252183 0.0059927 2.04452 0.0411611 Number of Br atoms crossed with Number of C*-C(=O)(OH) pairs -0.14989328 0.0592365 2.53042 0.0115435 Number of S atoms crossed with Square_root_of_Number of consecutive carbons -0.076461554 0.0344646 2.21855 0.0267389 Number of N atoms crossed with Number of I atoms -0.080412343 0.0342776 2.34592 0.0191729 Number of N atoms crossed with Number of C(#N)-C(H)(H) pairs -0.1475893 0.0613031 2.40753 0.0162391 Number of N atoms crossed with Number of O atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs -0.036713995 0.00638422 5.75074 0.0000000117668 Number of I atoms crossed with Number of O- atoms -0.14818108 0.0651099 2.27586 0.0230631 Number of C*C(H)* pairs crossed with Number of C*C(H)* pairs 0.0022356282 0.000720527 3.10277 0.00197049 Number of C*C(H)* pairs crossed with Number of C*C(OH)* pairs crossed with Number of C(H)*N* pairs -0.11908213 0.0262607 4.53461 0.00000646235 Number of C*C(H)* pairs crossed with Number of C(H)!-N(H)! pairs 0.04198952 0.0134127 3.13059 0.00179469 Number of C(=O)-O(CH3) pairs crossed with Number of O atoms crossed with Number of C(=O)-O pairs -0.030777695 0.0126361 2.4357 0.0150349 Number of C(=O)(CH3)-N(H) pairs crossed with Number of C*-O pairs -0.15046476 0.0498075 3.02092 0.00258349 Number of C(=O)(CH3)-N(H) pairs crossed with Number of C(=O)-N(H) pairs -0.20034406 0.0630214 3.17899 0.00152286 Number of C(=O)!-O! pairs crossed with Number of C(=O)!-C(H)(H)! pairs -0.29275134 0.0732652 3.99578 0.000069166 Number of C!-C(H)(H) pairs crossed with Number of C(H)*C(H)* pairs 0.069659449 0.0227351 3.06396 0.00224222 Number of C!-C(H)(H) pairs crossed with Number of C(H)(H)-S pairs 0.1063403 0.0476413 2.23211 0.0258267 Number of Cl atoms crossed with Number of Cl atoms 0.0020492163 0.000911749 2.24757 0.0248189 Number of C(F)(F)-C(F)(F)(F) pairs crossed with Square_root_of_Number of consecutive carbons -2.7238708 0.719554 3.7855 0.000162437 Number of C(F)(F)-C(F)(F)(F) pairs crossed with Number of consecutive carbons 0.66406602 0.173137 3.83549 0.000133082 Number of C(F)(F)-C(F)(F)(F) pairs crossed with Number of F atoms crossed with Number of F atoms -0.0039715087 0.000943937 4.20739 0.0000281311 Number of C*C* pairs crossed with Number of N*N* pairs 0.92330509 0.434969 2.12269 0.0340223 ------------------------------------------------------------------ note: response variable: S_Lit Printout of response values, predicted values and residuals: observed predicted residual (R) Limonene 0.28 0.29942384 -0.019423857 (R)-Isoflurane 0.56 0.47587103 0.084128983 (S)-Isoflurane 0.56 0.47587103 0.084128983 (S)-Limonene 0.28 0.29942384 -0.019423857 1,1,1,2,2,3,3,4,4-Nonafluoro-0.43000001 -0.37555873 -0.054441255 1,1,1,2,2,3-Hexafluoropropan0.14 0.14 -4.8860915E-13 1,1,1,2,2-Pentafluoropropane0.0099999998 0.0099999998 6.9024647E-14 1,1,1,2,3,3,3-Heptafluoropro0.050000001 0.10335718 -0.05335718 1,1,1,2-tetrachloroethane 0.63 0.52878374 0.10121626 1,1,1,2-Tetrafluoro-2-chloro0.20999999 0.20999999 -2.1427304E-14 1,1,1,2-Tetrafluoro-2-chloro0.33000001 0.25857711 0.07142289 1,1,1,2-Tetrafluoroethane 0.16 0.14690815 0.013091857 1,1,1,3,3,3-Hexafluoro-2-met0.25 0.35082769 -0.10082768 1,1,1,3,3,3-Hexafluoropropan0.55000001 0.55000001 4.8194781E-13 1,1,1,3,3,3-Hexafluoropropan0.14 0.12203602 0.017963976 1,1,1,3,3-Pentafluoro-3-brom0.5 0.5 1.0630385E-13 1,1,1,3,3-Pentafluoro-3-chlo0.31 0.25078282 0.059217174 1,1,1-trichloroethane 0.41 0.40481949 0.0051805237 1,1,1-Trifluoro-2,2-dibromoe0.56 0.49452433 0.065475665 1,1,1-Trifluoro-2,2-dichloro0.34 0.37628314 -0.036283143 1,1,1-Trifluoro-2,2-dichloro0.15000001 0.15000001 8.6847196E-14 1,1,1-Trifluoro-2,3-dibromop0.64999998 0.64999998 1.6986412E-14 1,1,1-Trifluoro-2-bromopropa0.33000001 0.32538903 0.004610979 1,1,1-Trifluoro-2-chloro-2-b0.38999999 0.43335453 -0.043354522 1,1,1-Trifluoroethane 0.1 0.14884678 -0.04884677 1,1,1-Trifluropropan-2-ol 0.47 0.40670395 0.063296035 1,1,2,2,3,3,4,4-Octafluorobu0.079999998 0.083655663 -0.0036556649 1,1,2,2,3,3-Hexafluoropropan0.20999999 0.12203602 0.087963976 1,1,2,2,3-Pentafluoro-1,3-di0.40000001 0.36655024 0.033449773 1,1,2,2-tetrachloroethane 0.75999999 0.75999999 1.438849E-13 1,1,2,2-Tetrafluoro-1-bromoe0.30000001 0.27785385 0.022146158 1,1,2,2-Tetrafluoro-3-bromop0.73000002 0.73000002 1.901812E-13 1,1,2,2-Tetrafluoro-3-chloro0.89999998 0.89999998 1.1080026E-13 1,1,2,2-Tetrafluoro-3-chloro0.5 0.5 2.6523228E-13 1,1,2,2-tetrafluoroethane 0.23999999 0.14690815 0.093091853 1,1,2,3,4,4-Hexafluorobutane0.20999999 0.20999999 1.6284196E-13 1,1,2,4,4-Pentafluorobutane 0.47999999 0.47999999 1.4083179E-13 1,1,2-trichloroethane 0.68000001 0.68000001 1.8773871E-13 1,1,2-trichlorotrifluoroetha0.13 0.13 2.957079E-13 1,1,2-Trifluoro-1,2-dibromoe0.54000002 0.49452433 0.045475665 1,1,2-Trifluoro-1,2-dichloro0.37 0.37628314 -0.0062831412 1,1,2-Trifluoro-1-bromo-2-ch0.37 0.43335453 -0.063354522 1,1,2-Trifluoro-1-chloro-2-b0.36000001 0.43335453 -0.07335452 1,1,2-Trifluoroethane 0.30000001 0.30000001 6.5780714E-14 1,1,2-Trifluorotrichloroetha0.13 0.13 2.957079E-13 1,1-dichloroethane 0.49000001 0.49000001 1.8507418E-13 1,1-dichloroethylene 0.34 0.37193951 -0.03193951 1,1-Diethoxyethane 0.56 0.46437645 0.095623545 1,1-Difluoro-1,2,2-trichloro0.38 0.4845494 -0.10454941 1,1-Difluoro-1,2-dichloro-2-0.46000001 0.57941544 -0.11941544 1,1-Difluoro-1,2-dichloroeth0.47999999 0.47999999 1.5487611E-14 1,1-Difluoro-1,2-dichloropro0.31999999 0.36838704 -0.048387047 1,1-Difluoro-1-bromo-2-chlor0.50999999 0.46364805 0.046351962 1,1-Difluoro-1-chloro-2-brom0.5 0.46364805 0.03635196 1,1-Difluoro-1-chloro-2-brom0.38999999 0.4673515 -0.077351511 1,1-Difluoro-1-chloroethane 0.23999999 0.24891618 -0.0089161741 1,1-Difluoro-1-chloropropane0.23999999 0.25261965 -0.012619643 1,1-Difluoro-2-chloroethane 0.87 0.87 1.9306778E-13 1,1-Difluroethane 0.47 0.47 1.7996715E-13 1,2,3,4-Tetrachlorohexafluor0.15000001 0.11174286 0.038257137 1,2,3,4-tetrahydronaphthalen0.64999998 0.59171277 0.058287229 1,2,3,4-Tetramethylbenzene 0.66000003 0.64383733 0.016162641 1,2,3,5-Tetrachlorobenzene 0.85000002 0.85792375 -0.0079237428 1,2,3-Trichlorobenzene 0.86000001 0.79397774 0.06602224 1,2,3-Trichloropentafluoropr-0.029999999 0.0082571376 -0.038257137 1,2,3-Trimethylbenzene 0.61000001 0.61685568 -0.0068556862 1,2,4,5-Tetrachlorobenzene 0.71499997 0.85792375 -0.14292374 1,2,4-Trichlorobenzene 0.741 0.76396859 -0.022968616 1,2,4-Trifluorobenzene 0.64999998 0.59999144 0.05000855 1,2,4-Trimethylbenzene 0.56 0.55466497 0.0053350455 1,2-Dichlorobenzene 0.77999997 0.70412105 0.075878941 1,2-Dichloroethane 0.63999999 0.62 0.02 1,2-dichloroethylene (Cis) 0.61000001 0.62 -0.0099999998 1,2-dichloroethylene (Trans)0.41 0.37193951 0.03806049 1,2-dichloropropane 0.63 0.63 1.6597834E-13 1,2-Dichlorotetrafluoroethan0.050000001 0.050000001 1.0735163E-13 1,2-Difluoro-1,1,2-trichloro0.38999999 0.4845494 -0.09454941 1,2-Difluoro-1,2-dichloroeth0.64999998 0.64999998 1.1768364E-13 1,2-Difluorobenzene 0.63 0.67256749 -0.042567477 1,2-Difluorotetrachloroethan0.33000001 0.33000001 -8.826273E-15 1,2-Dimethylbenzene 0.56 0.58005577 -0.020055799 1,3,5-Tri(trifluoromethyl)be-0.0099999998 -0.0033660657 -0.0066339341 1,3,5-Trichlorobenzene 0.73000002 0.7339595 -0.003959476 1,3,5-Trifluorobenzene 0.37 0.47798678 -0.10798677 1,3,5-Trimethylbenzene 0.51999998 0.50229245 0.017707562 1,3-Dibromopropane 0.80000001 0.78297806 0.017021952 1,3-Dichlorobenzene 0.68800002 0.6741119 0.013888078 1,3-Dichloropropan-2-ol 0.69 0.69 1.3178347E-13 1,3-Diisopropylbenzene 0.46000001 0.4711695 -0.011169494 1,3-Dimethoxybenzene 1.01 0.96940029 0.04059973 1,3-Dimethylbenzene 0.51999998 0.52768326 -0.0076832823 1,4-Benzoquinone 0.55000001 0.53757823 0.012421803 1,4-Dibromobutane 0.80000001 0.79402596 0.0059740222 1,4-Dibromooctafluorobutane -0.029999999 0.0104024 -0.040402401 1,4-Dichlorobenzene 0.75 0.6741119 0.075888075 1,4-Difluorobenzene 0.60000002 0.52640551 0.073594518 1,4-Dimethoxybenzene 1 0.96940029 0.03059973 1,4-Dimethylbenzene 0.51999998 0.52768326 -0.0076832823 1,4-Dioxane 0.75 0.76302862 -0.013028617 1,4-Divinylbenzene 0.75 0.78171492 -0.031714894 1,5-Dibromopentane 0.80000001 0.80053395 -0.00053394365 1,5-dimethylcyclooctadiene 0.30000001 0.29933828 0.00066171488 1,5-Hexadiene 0.15000001 0.22713418 -0.077134177 1,6-Dibromohexane 0.80000001 0.80381703 -0.0038170333 1,8-Cineole 0.33000001 0.27923667 0.050763324 1-Bromo-1,1,2,2,3,3,4,4,5,5,-0.1 -0.10149112 0.0014911259 1-Bromo-2,2-difluoropropane 0.64999998 0.64999998 1.030287E-13 1-Bromo-4-chlorobutane 0.81999999 0.77535963 0.044640355 1-Bromoheptafluoropropane -0.27000001 -0.14776589 -0.12223411 1-Bromohexane 0.40000001 0.42848974 -0.028489739 1-Bromononafluorobutane -0.25999999 -0.45407847 0.19407846 1-Bromooctane 0.40000001 0.42823395 -0.028233964 1-Bromopentane 0.40000001 0.42520666 -0.025206648 1-Butanethiol 0.34999999 0.39036152 -0.040361531 1-Chloro-2,2-difluoropropane0.56999999 0.56999999 1.2922996E-13 1-chlorobutane 0.40000001 0.40003234 -0.000032348016 1-Chloroheptane 0.40000001 0.41066283 -0.010662839 1-Chlorooctane 0.40000001 0.40956762 -0.0095676295 1-Chloropentane 0.38 0.4065403 -0.026540315 1-Ethyl-2-methylbenzene 0.55000001 0.48423126 0.065768749 1-Ethylnaphthalene 0.88 0.89622241 -0.016222419 1-Fluoro-1,1-dichloroethane 0.43000001 0.33556676 0.094433241 1-Fluoro-1,1-dichloropropane0.40000001 0.33927023 0.060729768 1-Fluoro-2-bromomethane 0.73000002 0.73000002 1.0369483E-13 1H-tetrazole 1.04 1.0491089 -0.0091088731 1-Iodohexane 0.40000001 0.4313367 -0.031336714 1-Iodopropane 0.40000001 0.42494637 -0.024946369 1-Iodopropane 0.40000001 0.42494637 -0.024946369 1-Methoxynaphthalene 1.15 1.1201713 0.029828653 1-Methylnaphthalene 0.89999998 0.87712908 0.022870943 1-Nitrobutane 0.94999999 0.93486506 0.015134945 1-Nitropropane 0.94999999 0.93826574 0.011734233 1-octadecanol 0.41999999 0.44899005 -0.028990047 1-Propanethiol 0.34999999 0.3998014 -0.049801413 2,2,2-Trifluoroethanol 0.60000002 0.60000002 1.8041124E-13 2,2,3,3,3-Pentafluoropropan-0.50999999 0.42446956 0.085530445 2,2,3,3,4,4,4-Heptafluorobut0.18000001 0.22420304 -0.044203039 2,2,3,3,4,4,5,5,6,6,6-Undeca0.02 0.011783964 0.0082160365 2,2,3,3,4,4,5,5,6,6,7,7,7-Tr0.039999999 0.025294501 0.014705499 2,2,3,3,4,4,5,5-Octafluorope0.63999999 0.52214402 0.117856 2,2',3,3'-Tetrachlorobipheny1.33 1.3667686 -0.036768578 2,2,3,3-Tetrafluorobutane 0.12 0.1472109 -0.027210902 2,2,3,3-Tetrafluoropropan-1-0.44 0.59704059 -0.15704063 2,2,3,4,4,4-Hexafluorobutan-0.54000002 0.56506431 -0.025064323 2,2',3-Trichlorobiphenyl 1.1900001 1.2728134 -0.082813449 2,2,3-Trifluoro-3-chlorobuta0.49000001 0.49000001 2.1321833E-13 2,2-Difluorobutane 0.34999999 0.34999999 2.0317081E-13 2,2-Difluoropropane 0.31 0.31 2.8455016E-13 2,2-Dimethylbutanoic acid 0.55000001 0.60238922 -0.052389212 2,2-Dimethylpentan-3-ol 0.27000001 0.25330895 0.016691055 2,3,4,5,6-Pentafluorotoluene0.58999997 0.62566489 -0.035664864 2,3,4-Trichlorobut-1-ene 1.09 1.09 1.3278267E-13 2,3,6-trichlorobiphenyl 1.1900001 1.2728134 -0.082813449 2,3-Dichlorooctafluorobutane-0.19 -0.15010181 -0.039898183 2,3-Dihydro-1H-indene 0.62 0.61016136 0.0098386304 2,4-Dichlorobiphenyl 1.1900001 1.2601531 -0.070153043 2,4-dichlorophenoxyacetic ac1.36 1.352089 0.0079109212 2,4-Difluoronitrobenzene 1.2 1.2129534 -0.012953431 2,4-Dimethylaniline 0.94999999 0.8730436 0.076956406 2,4-Dimethylpyridine 0.75999999 0.72895777 0.031042231 2,5-Dihydroxybenzoic acid 1.33 1.3589375 -0.028937494 2,5-hexanedione 1.3099999 1.2120792 0.097920813 2,6-Dichlorophenol 0.89999998 0.87269771 0.027302293 2,6-Dimethylheptan-4-one 0.60000002 0.59614003 0.0038599556 2,6-Dimethylpyridine 0.69999999 0.77480757 -0.074807562 2-Bromo-1,2-dodecandiol 1.35 1.35 2.3736568E-13 2-Bromobutane 0.34999999 0.35633805 -0.0063380585 2-Bromoheptafluoropropane -0.22 -0.22 -1.2656542E-13 2-Bromopropane 0.34999999 0.35973877 -0.0097387703 2-Butoxyethanol 0.5 0.624632 -0.12463198 2-Chloroaniline 0.92000002 0.99371785 -0.073717862 2-Chlorobenzylchloride 0.98000002 0.93542969 0.044570286 2-Chlorobiphenyl 1.03 1.1249688 -0.094968744 2-chlorobutane 0.34999999 0.34999999 4.2194026E-13 2-Chloroethanol 0.58999997 0.58999997 2.2226665E-13 2-Chloroheptafluoropropane -0.31999999 -0.39979637 0.079796366 2-Chlorophenol 0.88 0.89394677 -0.013946764 2-Chlorotoluene 0.64999998 0.60473919 0.045260794 2-Dimethylaminoethanol 0.60000002 0.55807203 0.041927986 2-Ethoxyethanol 0.5 0.58044451 -0.080444522 2-Ethoxyethyl acetate 0.79000002 0.79796106 -0.0079610357 2-Ethylbutyraldehde 0.62 0.60040194 0.019598057 2-Ethylhexan-1-ol 0.38999999 0.3890532 0.00094681029 2-Ethylnaphthalene 0.89999998 0.94642478 -0.046424761 2-Ethylphenol 0.83999997 0.77213097 0.067869008 2-Fluoropropane 0.20999999 0.11183386 0.098166138 2-Hydroxybenzamide 1.58 1.6195707 -0.039570756 2-Iodobenzoic acid 1.27 1.2403247 0.029675301 2-Iodophenol 1 1.0013734 -0.0013733784 2-iodopropane 0.34999999 0.42494637 -0.074946366 2-Isopropyl-5-methylphenol a0.79000002 0.71025813 0.079741865 2-Methoxyethanol 0.5 0.59108853 -0.091088556 2-Methoxyethyl acetate 0.79000002 0.82332313 -0.033323102 2-Methoxyphenol 0.91000003 0.98284554 -0.072845571 2-methoxypyrazine 0.85000002 0.97562104 -0.12562107 2-Methyl-2-bromopropane 0.69 0.69 8.3710816E-14 2-Methylaniline 0.92000002 0.89843446 0.021565564 2-Methylbut-2-ene 0.079999998 0.11944383 -0.039443828 2-Methylbutan-1-ol 0.38999999 0.39397034 -0.0039703376 2-Methylbutan-2-ol 0.30000001 0.28661168 0.013388314 2-methylbutanoic acid 0.60000002 0.58611125 0.013888777 2-Methylimidazole 0.81999999 0.84478104 -0.024781045 2-Methylindole 1.05 0.97889894 0.071101047 2-Methyloleate 0.60000002 0.57486206 0.025137935 2-Methylpentan-1-ol 0.38999999 0.38602966 0.0039703376 2-Methylpentane 0 0.024517288 -0.024517288 2-MethylPiperazine 0.80000001 0.78660548 0.0133945 2-Methylpropan-1-ol 0.38999999 0.38999999 4.3148818E-13 2-Methylpropan-2-ol 0.30000001 0.29001239 0.0099876029 2-Methylpyridine 0.75 0.75434864 -0.0043486143 2-Nitroaniline 1.37 1.37 4.0834003E-13 2-Nitro-p-phenylenediamine 2.05 2.05 1.3544721E-13 2-Nitropropane 0.92000002 0.93826574 -0.018265767 2-Nitrotoluene 1.11 1.11 4.28102E-13 2-Nitrotoluene 1.11 1.1948473 -0.084847301 2-Propylpyridine 0.69999999 0.67379332 0.026206702 2-Vinylpyridine 0.85000002 0.81924778 0.030752219 3,3,4,4,5,5,5-Heptafluoropen0.050000001 0.045034461 0.0049655382 3,3,4,4,5,5,6,6,7,7,8,8,8-Tr0.02 0.033120487 -0.013120487 3,3',4,4'-Tetrachlorobipheny1.6900001 1.5521108 0.13788921 3,3-Dimethylbutan-2-one 0.62 0.62 5.3257398E-13 3,3-Dimethylpentane 0 -0.00084477768 0.00084477768 3,4-Dichlorobiphenyl 1.35 1.2923945 0.057605457 3,5-Dinitrobenzamide 2.9000001 2.8841717 0.015828302 3-Bromo-1,2-dodecandiol 1.35 1.3456618 0.0043382803 3-Chloroaniline 1.1 1.0873212 0.012678795 3-ChloroBenzoate- 3.1300001 3.1835132 -0.053513262 3-Chlorobenzoic acid 0.94999999 0.92486513 0.025134865 3-Chlorobenzylchloride 0.94999999 0.98167634 -0.031676352 3-Chlorobiphenyl 1.1799999 1.1249688 0.055031259 3-Chloropropan-1,2-diol 0.82999998 0.82631874 0.0036812576 3-Chloropropionitrile 1.22 1.2178372 0.0021627741 3-Cyclohexene-1-carboxaldehy0.80000001 0.9154585 -0.11545848 3-decanone 0.67000002 0.64447588 0.025524102 3-Dimethylamino-1-propylamin0.52999997 0.55566096 -0.025660971 3-Ethylphenol 0.91000003 0.89872801 0.011271965 3-Ethyltoluene 0.50999999 0.52075505 -0.010755048 3-Hydroxy-1,2-dimethyl-1,4-d1.12 1.1945308 -0.074530818 3-Iodophenol 1.2 1.2230016 -0.023001604 3-Methylaniline 0.94999999 1.0220325 -0.072032534 3-Methylbutan-1-ol 0.38999999 0.34605813 0.04394187 3-Methylbutan-2-ol 0.33000001 0.28661168 0.043388315 3-Methylbutanal 0.62 0.61455375 0.0054462496 3-Methylhexane 0 0.013351737 -0.013351737 3-Methylindole 1.0599999 1.1009555 -0.040955443 3-Methylisoquinoline 0.89999998 0.89077687 0.0092231287 3-Methylpentane 0 0.024517288 -0.024517288 3-Methylpyridine 0.81 0.70605516 0.10394483 3-Phenylpropanoic acid 1.1799999 1.138763 0.04123709 4,4'-diaminodiphenylsulfone 3.01 3.0050638 0.0049361805 4-BromoBenzoate- 3.4300001 3.3729734 0.057026524 4-Bromobenzoic acid 1.02 1.02 8.2156504E-15 4-Bromophenetole 0.89999998 0.90235871 -0.0023587018 4-ChloroBenzoate- 3.1800001 3.1835132 -0.0035132624 4-Chlorobenzoic acid 1.02 0.92486513 0.095134862 4-Chlorobenzylchloride 0.97000003 0.98167634 -0.011676351 4-Chlorobiphenyl 1.1799999 1.2066363 -0.026636284 4-Ethylaniline 0.91000003 1.0151043 -0.1051043 4-ethylbenzoic acid 0.89999998 0.97217107 -0.072171099 4-Fluoroaniline 1.09 1.0262654 0.063734643 4-Fluorotoluene 0.55000001 0.54366899 0.0063310326 4-Iodoaniline 1.28 1.2589655 0.021034477 4-IodoBenzoate- 3.29 3.29 5.022649E-13 4-Iodobenzoic acid 1.27 1.2468537 0.023146255 4-Iodobenzoic acid 1.27 1.2351009 0.034899116 4-Iodophenol 1.22 1.2230016 -0.0030016035 4-Methylbenzylamine 0.79000002 0.81805062 -0.028050613 4-Methyl-N-butylbenzylamine 0.68000001 0.73105097 -0.051050991 4-Methyl-N-ethylbenzylamine 0.75 0.76732647 -0.017326482 4-Methyl-N-heptylbenzylamine0.69 0.69831073 -0.0083107185 4-Methyl-N-hexylbenzylamine 0.69 0.70922416 -0.019224143 4-Methyl-N-methylbenzylamine0.74000001 0.79268855 -0.052688546 4-Methyl-N-pentylbenzylamine0.68000001 0.7201376 -0.040137567 4-Methyl-N-propylbenzylamine0.69999999 0.7419644 -0.041964415 4-Methylpentan-2-ol 0.33000001 0.33192137 -0.0019213806 4-Methylpentan-2-one 0.64999998 0.66298765 -0.012987641 4-Methylstyrene 0.64999998 0.6506657 -0.0006656819 4-Phenylbutanoic acid 1.29 1.134763 0.15523705 4-tert-Butyltoluene 0.5 0.4700309 0.029969083 4-tert-Pentylphenol 0.88999999 0.83087897 0.059121031 4-Vinylpyridine 0.94 0.81921935 0.12078065 5,7-Dichloro-8-hydroxyquinol1.16 1.1865422 -0.026542123 5,7-Diiodo-8-hydroxyquinolin1.36 1.3824079 -0.022407856 5-Bromo-1,2-dodecandiol 1.35 1.3312131 0.018786922 5-Chloro-7-Iodo-8-hydroxyqui1.22 1.1962187 0.023781234 5-Chloro-8-hydroxyquinoline 1.22 1.1945519 0.025448015 5-Ethyl-5-phenylbarbital 1.72 1.72 -5.2624571E-14 5-Methylheptan-3-one 0.63 0.61243665 0.017563347 5-Methylhexan-2-one 0.64999998 0.66627073 -0.016270731 5-Methylindole 1.08 1.1009266 -0.020926664 5-Nitro-8-hydroxyquinoline 1.86 1.8104934 0.049506694 6-Bromo-1,2-dodecandiol 1.35 1.3312131 0.018786922 7-Methylindole 1.05 1.0224134 0.027586654 8-Hydroxyquinoline 1.02 1.044893 -0.024892982 9-fluorenone 1.49 1.444092 0.045907985 a,a-Dichlorotoluene 0.81 0.77737325 0.032626744 aacetylglycine 1.7 1.6251248 0.074875221 Acenaphthene 1.04 0.97736281 0.062637165 Acetaldehyde 0.67000002 0.67000002 2.2770674E-13 Acetaldoxime 0.5 0.5 1.4788171E-13 Acetamide 1.3 1.3 1.2079227E-13 acetaminophen 1.63 1.7266822 -0.096682213 Acetanilide 1.37 1.2808485 0.089151539 Acetate- -1.38 -1.38 2.1582736E-13 Acetic acid 0.63999999 0.65281057 -0.012810583 acetic anhydride 0.85000002 0.85521144 -0.0052114399 acetoacetic acid 1.05 1.1735598 -0.12355974 acetochlor 1.3 1.3647938 -0.064793833 Acetonitrile 0.89999998 0.89999998 1.1768364E-13 Acetophenone 1.01 0.88728547 0.12271452 Acetoxime 0.66000003 0.68411207 -0.024112044 Acrolein 0.61000001 0.72409123 -0.11409126 Adalin 1.52 1.5944595 -0.074459486 adenine 2.1500001 2.1500001 -7.9225515E-13 Allyl acetate 0.72000003 0.67810667 0.041893311 Allyl alcohol 0.46000001 0.52306861 -0.063068621 Allyl bromide 0.55000001 0.44672462 0.10327537 Allyl chloride 0.56 0.56 1.9806379E-13 Allyl ether 0.38 0.41326001 -0.033259999 Allyl glycidyl ether 0.67000002 0.66653037 0.0034696243 Allyl iodide 0.57999998 0.51193225 0.068067767 Allyl methacrylate 0.56999999 0.54114455 0.028855426 Allylamine 0.49000001 0.42995831 0.060041681 alpha-Pinene 0.14 0.17641932 -0.03641931 alpha-Terpinene 0.25 0.21979421 0.030205784 a-Methyl-4-isobutylphenylace0.98000002 1.0493379 -0.069337875 a-Methylstyrene 0.63999999 0.63999999 3.2418512E-14 amphetamine 0.75 0.81077266 -0.060772672 Aniline 0.95999998 1.0356705 -0.075670518 Anthracene 1.34 1.3702345 -0.03023448 anthraquinone 1.45 1.407288 0.042712033 Antipyrine 1.83 1.83 1.2501111E-13 Argon 0 0.026230322 -0.026230322 aspirin 1.6900001 1.6847273 0.0052726394 atrazine 1.29 1.2610066 0.028993396 azithromycin 3.2 3.2094386 -0.0094386674 Azobenzene 1.23 1.23 1.2612134E-13 b-Chloroethyltosylate 0.94999999 0.94999999 4.495293E-13 Benzaldehyde 1 0.89107645 0.10892352 benzamide 1.5 1.3790725 0.12092749 Benzene 0.51999998 0.56671214 -0.046712112 Benzo(a)anthracene 1.7 1.7547858 -0.054785728 Benzo(a)pyrene 1.98 1.9508145 0.029185457 Benzoate- 3.6400001 3.6400001 3.250733E-13 Benzofuran 0.82999998 0.81827825 0.011721723 Benzoic acid 0.89999998 0.93139356 -0.031393535 Benzonitrile 1.123 1.0174131 0.10558681 Benzyl alcohol 0.87 0.80409062 0.065909393 Benzyl bromide 0.94 0.84845489 0.09154509 Benzyl chloride 0.86000001 0.86121756 -0.0012175833 Benzyl iodide 0.99000001 0.91366249 0.076337487 Benzylamine 0.88 0.83168858 0.048311405 beta-Phenyl ethanol 0.86000001 0.85582536 0.0041746623 beta-Pinene 0.23999999 0.24757029 -0.0075702965 Biphenyl 0.99000001 1.049072 -0.059072021 BPh4- 3.23 3.23 1.3677948E-13 Br- -0.30000001 -0.30000001 -6.3282712E-15 Bromine 0.5 0.53628051 -0.036280517 Bromobenzene 0.73000002 0.80521184 -0.07521186 Bromoethane 0.40000001 0.35603529 0.043964699 Bromopentafluoroethane -0.2 -0.2 -6.0756955E-14 Bu4N+ 3.3699999 3.3699999 2.100542E-13 But-1-yne 0.23 0.23179176 -0.0017917617 But-2-yne 0.30000001 0.23179176 0.06820824 Butan-1-ol 0.41999999 0.36082527 0.059174728 Butan-2-ol 0.36000001 0.31197375 0.048026249 Butanal 0.64999998 0.63991582 0.010084185 Butane 0 0.05782003 -0.05782003 Butane-1-thiol 0.43000001 0.39036152 0.039638471 Butanoic acid 0.63999999 0.65311337 -0.013113341 Butanone 0.69999999 0.69999999 2.9065639E-13 Butyl acetate 0.60000002 0.60216874 -0.0021687511 Butyl benzene 0.50999999 0.52502102 -0.015021 Butylamine 0.34999999 0.33957174 0.010428258 Butyronitrile 0.89999998 0.87222421 0.027775805 Caffeine 1.8200001 1.8837609 -0.063760974 Camphor 0.69 0.68443394 0.005566055 Caproaldehde 0.64999998 0.6497069 0.00029312892 carbaryl 1.67 1.6645082 0.005491809 carbon dioxide 0.41999999 0.41999999 1.1957102E-13 Carbon disulfide 0.25999999 0.25999999 2.7489122E-13 Carprofen 1.9 1.9526113 -0.052611306 Catechol 1.1 1.1033081 -0.0033081039 CCl2FOCF2CClF2 -0.16 -0.16 8.3888452E-13 CClF2OCCl2CF3 -0.20999999 -0.23990399 0.029903989 CClF2OCClFCF3 -0.37 -0.33933881 -0.030661181 CClF2OCClHCF3 0.11 0.1568294 -0.046829406 CClF2OCF2CCl2F -0.17 -0.16597995 -0.0040200436 CClF2OCF2CClF2 -0.31 -0.30292362 -0.007076378 CClF2OCF2CClFH 0.20999999 0.1454792 0.064520806 CClF2OCFHCF3 0.029999999 0.023984171 0.0060158279 CClF2OCH2CF3 0.15000001 0.13592681 0.014073193 Cellosolve acetate 0.79000002 0.79796106 -0.0079610357 CF2HOCBrClCF3 0.18000001 0.18000001 6.9924622E-13 CF2HOCBrHCF3 0.41999999 0.45325467 -0.033254661 CF2HOCCl2CF3 0.14 0.16990399 -0.029903989 CF2HOCClFCF3 0.050000001 0.074567594 -0.024567593 CF2HOCF2CBrClF 0.28 0.21711324 0.06288676 CF2HOCF2CClF2 0.1 0.11098279 -0.01098279 CF2HOCF2CF3 -0.039999999 -0.015661556 -0.024338445 CF2HOCF2CFCl2 0.2 0.24382803 -0.043828022 CF2HOCFHCF3 0.44 0.34712422 0.092875786 CF2HOCH2CF3 0.43000001 0.36420205 0.065797955 CF3CH2OCF2Cl 0.11 0.13592681 -0.025926806 CF3CH2OCF3 0.029999999 0.049170852 -0.019170852 CF3OCFHCF3 -0.13 -0.16834171 0.038341705 CFH2OCF2CF2H 0.61000001 0.61000001 6.5769612E-13 CFH2OCFHCF3 0.54000002 0.56602663 -0.026026603 CH2FOCF2CH(CF3)2 0.059999999 0.059999999 -8.6329555E-13 CH3OCF2CBrFH 0.46000001 0.55047721 -0.090477206 CH3OCF2CClFH 0.49000001 0.4893074 0.00069260289 CH3OCF2CF(CF3)2 -0.27000001 -0.27000001 5.3396176E-13 CH3OCF2CF2CF2CF3 -0.27000001 -0.14676709 -0.12323291 CHF2OC(F)(CHF2)CF3 0.20999999 0.31584802 -0.10584804 CHF2OCClFCF3 0.050000001 0.074567594 -0.024567593 CHF2OCF2CClF2 0.1 0.11098279 -0.01098279 Chloral formamide 1.28 1.2565024 0.023497561 Chloral hydrate 0.95999998 0.91312695 0.046873078 Chloralose 1.5599999 1.552417 0.0075829839 Chlorine 0.31999999 0.31999999 5.6732397E-14 Chlorobenzene 0.64999998 0.61836278 0.031637199 Chloroethane 0.40000001 0.40000001 2.6512126E-13 Chloropentafluoroethane -0.1 -0.1 9.8573927E-14 Chloropicrin 0.81999999 0.81999999 2.5790481E-13 chloroquine 1.55 1.4703749 0.079625018 chlorothalonil 2.3 2.3 3.4905412E-13 chlorothiazide 1.3200001 1.3200001 1.080247E-12 chlorotoluron 1.5 1.5038331 -0.0038330955 chlorpropamide 1.26 1.2650307 -0.0050307973 chlorpropham 1.25 1.3436568 -0.093656816 chlorpyrifos 0.92000002 0.91700149 0.0029985332 chlorsulfuron 2.02 2.0116153 0.0083846617 Chlorthal-dimethyl 1.48 1.4561387 0.023861317 cholesterol 1.09 1.0982018 -0.0082017276 Chrysene 1.73 1.6688133 0.061186668 cinnamaldehyde 1.3 1.2348162 0.065183751 cinnamyl acetate 1.22 1.1888317 0.031168327 cinnamyl alcohol 1.04 1.0337936 0.0062063914 cinnoline 1 1 -3.7991832E-13 ciprofloxacin 2.3399999 2.3308592 0.00914077 cis-1,2-Dichloroethene 0.61000001 0.62 -0.0099999998 cis-1,2-Dichlorohexafluorocy-0.16 -0.16 9.9004138E-14 cis-But-2-ene 0.079999998 0.14480589 -0.064805895 cis-Cyclooctene 0.23999999 0.30554631 -0.065546326 cis-Penta-1,3-diene 0.23 0.22385108 0.0061489134 citric acid 2.6500001 2.6500001 1.2123635E-13 citronellal 0.63 0.64236689 -0.012366911 Cl- -1.09 -1.09 2.8865799E-15 clarithromycin 3.6500001 3.6678803 -0.0178803 ClO4- 2.2 2.2 1.2168044E-13 clomipramine 1.7 1.7291278 -0.029127734 clonazepam 1.75 1.7503681 -0.00036811223 clonidine 1.5 1.5098708 -0.0098707806 CN- -0.92000002 -0.92000002 9.7810648E-14 Codeine 1.95 1.9522833 -0.0022833094 cortisone 3.5 3.5003099 -0.00030993336 coumaphos 2.4400001 2.4400001 4.485301E-13 Coumarin 1.6799999 1.6551564 0.024843605 Crotonaldehyde 0.75 0.72069055 0.02930945 Crotyl alcohol 0.51999998 0.51966792 0.00033208742 Cs+ 2.77 2.77 0 Cumene 0.49000001 0.52078384 -0.030783828 Cyanamide 1.36 1.36 1.1368684E-13 cyclododecane 0.1 0.020838883 0.079161115 cyclododecanol 0.54000002 0.51668382 0.023316169 Cycloheptane 0.1 0.11209046 -0.012090463 Cyclohexane 0.2 0.12569967 0.074300334 Cyclohexane carboxaldehyde 0.72000003 0.64085132 0.079148665 Cyclohexanol 0.54000002 0.60221303 -0.06221303 Cyclohexanone 0.86000001 0.8484621 0.011537887 Cyclohexylamine 0.56 0.56 5.3823612E-13 Cyclooctane 0.1 0.096546613 0.0034533869 Cyclopentane 0.1 0.13686521 -0.036865219 Cyclopentanol 0.54000002 0.48878241 0.051217593 Cyclopentanone 0.86000001 0.85962766 0.0003723361 Cyclopropane 0.23 0.14820661 0.08179339 cymoxanil 1.83 1.8020185 0.027981473 cypermethrin 1.9400001 2.0008454 -0.06084539 cytosine 1.14 1.1464651 -0.0064651226 d-3-Carene 0.22 0.19813645 0.021863548 daunorubicin 3.9200001 3.9200001 -9.2450492E-12 DDT 1.78 1.8157216 -0.035721675 Deca-1,9-diene 0.2 0.22020215 -0.020202151 Decachlorobiphenyl 1.98 1.950217 0.029782996 decalin 0.25 0.24376404 0.0062359641 decan-1,10-diol 0.95999998 0.89073938 0.069260634 Decan-1-ol 0.41999999 0.42725384 -0.0072538503 decanal 0.64999998 0.64277482 0.0072251544 Decyl acetate 0.60000002 0.60502779 -0.0050277812 Decyl acetate 0.60000002 0.60502779 -0.0050277812 Decylbenzene 0.47 0.48166254 -0.011662556 Delavirdine 3.8 3.8 5.7243099E-13 delta-3-Carene 0.22 0.19813645 0.021863548 Desflurane 0.38 0.34712422 0.032875787 desipramine 1.86 1.8241845 0.035815474 desmetryn 1.29 1.3809694 -0.090969428 dextromethorphan 1.15 1.1428583 0.0071417578 diallate 0.98000002 1.066746 -0.086746044 Diallylamine 0.57999998 0.44085798 0.13914201 Diallylbarbital 1.3200001 1.3075653 0.012434645 diazepam 1.55 1.5265198 0.023480196 Dibenzofuran 1.02 1.0782255 -0.058225468 Dibromodifluoromethane 0.36000001 0.36000001 -1.54321E-14 Dibromomethane 0.69 0.63712561 0.052874364 Dibutyl ether 0.25 0.23942277 0.010577228 Dibutylamine 0.30000001 0.26702076 0.032979239 Dichlorodifluoromethane 0.039999999 0.22 -0.18000001 Dichloromethane 0.56999999 0.56999999 1.6830981E-13 Dichlorotoluenes (3,4) 0.80000001 0.69048309 0.10951692 Diethyl tartrate 1.13 1.1482549 -0.018254893 Diethylamine 0.30000001 0.28854486 0.011455147 Diethylaminoproprionitrile 0.88999999 0.88999999 6.7534867E-13 Diethylether 0.25 0.26094687 -0.010946862 Diethylsulfide 0.38 0.36967614 0.010323859 Difluorochloromethane 0.25 0.23148848 0.018511519 Difluorodibromomethane 0.36000001 0.36000001 -1.54321E-14 Difluoromethane 0.49000001 0.49000001 1.5265567E-13 Diiodomethane 0.69 0.76754081 -0.077540837 Diisopropyl ether 0.16 0.23928827 -0.079288267 Diisopropylamine 0.20999999 0.26688626 -0.056886256 Dimethylamine 0.30000001 0.29647923 0.0035207756 Dimethylethylamine 0.18000001 0.28854486 -0.10854486 Dimethylisopropylamine 0.18000001 0.29224831 -0.11224832 Dimethylphthalate 1.41 1.326813 0.083187021 Dimethylsulfide 0.43000001 0.40928194 0.020718075 Dimethylsulfoxide 1.74 1.74 2.2026825E-13 Di-n-propyl disulfide 0.51999998 0.47662699 0.043373022 Diphenyl ether 0.98000002 1.0020113 -0.022011274 Diphenylamine 1.3200001 1.2593484 0.060651556 Dipropylamine 0.30000001 0.26688626 0.033113744 Dodecan-1,12-diol 0.94999999 0.93837458 0.011625434 Dodecan-1-ol 0.41999999 0.43720677 -0.017206784 Dodecyl acetate 0.60000002 0.59379089 0.0062091337 dopamine 1.45 1.3644936 0.085506402 Enflurane 0.40000001 0.46452081 -0.064520806 erythromycin 3.73 3.6932423 0.036757633 estradiol 1.77 1.8137289 -0.043728936 Et4N+ 2.3699999 2.3699999 1.110223E-14 Ethan-1,2-diol 0.89999998 0.89999998 1.0924595E-13 Ethane 0 0.057517271 -0.057517271 Ethanol 0.41999999 0.31167099 0.10832901 Ethene 0.1 0.14450313 -0.044503137 ethirimol 0.82999998 0.82999998 8.5853546E-13 Ethyl 2-methylacetoacetate 0.85000002 0.85000002 5.9696692E-13 Ethyl acetate 0.62 0.58741736 0.032582648 Ethyl acetoacetate 0.80000001 0.80000001 5.5511151E-14 Ethyl acrylate 0.63999999 0.60827398 0.031726036 Ethyl benzene 0.50999999 0.54614592 -0.036145892 Ethyl butanoate 0.57999998 0.6581974 -0.078197382 Ethyl butyl ether 0.25 0.27569827 -0.025698261 Ethyl formate 0.66000003 0.6274485 0.032551482 Ethyl isobutanoate 0.55000001 0.49592602 0.054073967 Ethyl nitrate 0.85000002 0.93456233 -0.084562294 Ethyl pentanoate 0.57999998 0.66470534 -0.084705345 Ethyl propanoate 0.57999998 0.65253264 -0.072532631 Ethyl trimethylacetate 0.51999998 0.57582593 -0.055825919 Ethyl urethane 0.81999999 0.85776561 -0.037765607 Ethylamine 0.34999999 0.33926898 0.010731016 Ethylbenzene 0.50999999 0.54614592 -0.036145892 Ethylene glycol 0.89999998 0.89999998 1.0924595E-13 Ethylidene norbornene 0.27000001 0.27000001 -2.1735391E-12 Ethylthiol 0.41999999 0.42040026 -0.00040027138 Ethyne 0.47 0.47 1.8340884E-13 Eugenol 0.98000002 0.98764634 -0.0076463241 F- -1.4 -1.4 4.4408921E-15 Farnesol 0.57999998 0.52248371 0.057516281 Felbamate 3.04 3.04 4.9293902E-14 Felodipine 1.71 1.7040333 0.005966709 Fenchlorphos 1.0700001 1.0739324 -0.0039324677 Fenoterol 2.2 2.1130698 0.086930126 Fentanyl 1.75 1.7284279 0.021572165 Fluconazole 2.8 2.8196723 -0.019672267 Fluoranthene 1.53 1.5022838 0.027716143 Fluorene 1.0599999 1.1029525 -0.042952426 Fluorobenzene 0.56999999 0.55730695 0.012693048 Fluorochlorobromomethane 0.44999999 0.45899662 -0.0089966143 Fluorodichloromethane 0.40000001 0.22 0.18000001 Fluoroethane 0.17 0.10813039 0.06186961 Fluoromethane 0.34999999 0.34999999 1.24456E-13 fluoxetine 1.3 1.2943394 0.0056605376 fluphenazine 2.25 2.2357588 0.014241265 flurazepam 1.6799999 1.6874772 -0.0074772686 Flurbiprofen 1.45 1.424952 0.025048027 flusilazole 2.22 2.1911902 0.02880986 Formaldehyde 0.62 0.62 1.1046719E-13 Formic acid 0.75 0.63538289 0.11461711 fructose 1.37 1.37 6.297185E-13 Fumaric acid 0.94 0.90538853 0.034611456 Furalaxyl 1.45 1.462189 -0.012188951 Furfural 1.13 1.13 8.0380147E-14 Furfuryl alcohol 0.73000002 0.81914443 -0.089144401 galactose 1.66 1.650622 0.0093779918 Galantamine 2.95 2.9344909 0.015509036 Galaxolide 1.15 1.15 -1.0773604E-12 Gallic acid 1.54 1.5834948 -0.043494772 gamma-Terpinene 0.31999999 0.34180805 -0.021808062 Ganciclovir 2.8900001 2.8999069 -0.0099069681 Gardenol 1.11 1.076046 0.033954024 g-Butyrolactone 1.3 1.2944545 0.0055455738 Gemfibrozil 1.41 1.3983604 0.011639577 Genistein 1.95 2.0194323 -0.069432423 Geraniol 0.54000002 0.52211899 0.017880991 Geranyl acetate 0.72000003 0.67715704 0.042842928 Geranyl acetone 0.75 0.7450245 0.0049754735 glucose 1.7 1.650622 0.049377993 glycine 2.8699999 2.8699999 1.3811174E-13 guanine 1.46 1.443628 0.01637209 Halothane 0.38999999 0.43335453 -0.043354522 Helium 0 0.026230322 -0.026230322 Heptan-1-ol 0.41999999 0.40324053 0.016759463 Heptan-2-ol 0.36000001 0.36140597 -0.001405971 Heptan-2-one 0.68000001 0.69247222 -0.012472231 Heptan-4-ol 0.36000001 0.27925831 0.080741681 Heptan-4-one 0.66000003 0.64686418 0.013135825 Heptanal 0.64999998 0.65054631 -0.00054630655 Heptane 0 0.054001879 -0.054001879 Heptyl acetate 0.60000002 0.61279923 -0.012799243 Heptyl benzene 0.47999999 0.50681818 -0.026818171 Heptyl methacrylate 0.49000001 0.47583714 0.014162872 Heptylamine 0.34999999 0.35020223 -0.00020223249 hex-1-ene 0.079999998 0.14014831 -0.06014831 Hex-1-yne 0.22 0.22713418 -0.0071341763 Hex-3-yne 0.30000001 0.21268554 0.087314464 Hexa-1,5-diene 0.15000001 0.22713418 -0.077134177 Hexachlorobenzene 0.99000001 1.1181476 -0.12814757 Hexachlorobutadiene 0.41999999 0.41999999 3.1841196E-13 Hexafluorobenzene 0.56 0.56461424 -0.0046142219 Hexafluoropropan-2-ol 0.55000001 0.55000001 4.8194781E-13 hexamethylene diisocyanate 0.95999998 0.93644607 0.023553926 Hexan-1-ol 0.41999999 0.39180619 0.028193824 Hexan-2-ol 0.36000001 0.36056653 -0.00056653557 Hexan-2-one 0.68000001 0.69163281 -0.011632795 Hexan-3-ol 0.36000001 0.29286751 0.067132473 Hexan-3-one 0.66000003 0.6514079 0.0085920766 Hexanal 0.64999998 0.6497069 0.00029312892 Hexane 0 0.053162444 -0.053162444 Hexane-1-thiol 0.41999999 0.3657839 0.054216098 Hexanenitrile 0.89999998 0.88201523 0.01798475 Hexanoic acid 0.63 0.66290438 -0.032904398 Hexyl acetate 0.60000002 0.61195982 -0.011959807 Hexyl benzene 0.5 0.51378411 -0.013784085 Hexyl isocyanate 0.60000002 0.5111981 0.088801891 Hexylamine 0.34999999 0.34936279 0.00063720299 Hydroquinone 1.27 1.191615 0.07838507 hydroxyacetone 0.76999998 0.65651405 0.11348595 Hydroxyzine 2.1600001 2.2078941 -0.04789399 I- 0.94999999 0.94999999 -7.7715612E-15 Ibuprofen 0.69999999 0.70843178 -0.0084317643 Imidacloprid 1.5 1.5 -9.015011E-14 Imidazole 0.85100001 0.91645771 -0.065457694 Imipramine 1.75 1.776883 -0.026882974 Indene 0.76999998 0.73541385 0.034586139 Indigo 1.95 1.958854 -0.0088539533 Indinavir 3.8299999 3.8331017 -0.0031018073 Indole 1.13 1.1263175 0.0036824911 Indole-3-acetic acid 1.8099999 1.7924122 0.017587885 Indoline 0.88 0.96184045 -0.081840456 Indomethacin 1.47 1.47 1.0993428E-12 Indoprofen 2.3 2.2908924 0.0091075804 Iodine 0.67000002 0.66669571 0.0033042845 Iodoacetic acid 1.14 1.14 1.5298873E-13 Iodoethane 0.40000001 0.42124289 -0.0212429 Iodoethane 0.40000001 0.42124289 -0.0212429 Iodomethane 0.43000001 0.40381521 0.026184794 iso-Butanol 0.38999999 0.38999999 4.3148818E-13 Isobutyl acetate 0.56999999 0.56575876 0.0042412435 Isobutyl formate 0.60000002 0.61455375 -0.01455375 Isobutylamine 0.31999999 0.31761038 0.0023896121 Isobutylbenzene 0.47 0.50365889 -0.033658892 Isobutyraldehyde 0.62 0.62 3.7048142E-13 Isobutyronitrile 0.87 0.87 7.2164497E-14 iso-Myristyl alcohol 0.38999999 0.42606866 -0.036068656 Isopentyl acetate 0.56999999 0.57680666 -0.0068066861 Isophorone 0.88999999 0.9128378 -0.022837777 Isopropyl acetate 0.56999999 0.59112084 -0.021120822 iso-Propyl iso-stearate 0.52999997 0.5573957 -0.027395686 Isopropyl-4-methylbenzene 0.49000001 0.49539298 -0.0053929826 Isopropylamine 0.31999999 0.26688626 0.053113744 Isopropylbenzene 0.49000001 0.52078384 -0.030783828 iso-Stearic acid 0.56999999 0.57767373 -0.0076737115 iso-Stearyl alcohol 0.38999999 0.4337146 -0.04371459 K+ 2.7 2.7 7.5495166E-15 ketoconazole 3.6800001 3.6745002 0.0054998472 Ketoprofen 2.26 2.2227411 0.037258882 Krypton 0 0.026230322 -0.026230322 Lamivudine 1.6 1.6 1.54321E-13 Lamotrigine 2.03 2.03 7.327472E-14 Lansoprazole 2.45 2.425967 0.024033045 Li+ 1.62 1.62 4.6629367E-15 lidocaine 1.51 1.4359823 0.074017607 limonene 0.31 0.29942384 0.010576144 Linalool 0.55000001 0.55000001 7.800427E-13 lindane 0.91000003 0.85718995 0.052810024 linoleic acid 0.73000002 0.68022907 0.04977094 linuron 1.22 1.2479814 -0.027981473 lovastatin 2.73 2.7355456 -0.0055455738 malathion 1.84 1.8305335 0.0094664553 malic acid 1.47 1.5025604 -0.032560378 m-Cresol 0.88 0.93016064 -0.050160635 MDMA 1.16 1.1561441 0.0038558927 Me4N+ 1.9400001 1.9400001 9.2370556E-14 melatonin 2.3299999 2.355689 -0.025688995 Menthol 0.5 0.53116119 -0.031161189 Mesityl oxide 0.66000003 0.69334865 -0.033348631 metalaxyl 1.41 1.3922654 0.017734526 metformin 0.54000002 0.51842785 0.021572165 methacrylic acid 0.60000002 0.61474675 -0.014746728 methadone 1.83 1.8579814 -0.027981473 methamphetamine 0.72000003 0.78541058 -0.065410607 Methane 0 0.040089577 -0.040089577 methanesulfonic acid 2.01 2.01 2.9398706E-13 Methanol 0.44 0.44 2.4008573E-13 methicillin 2.98 2.9734313 0.0065685334 methotrexate 3.22 3.22 1.3615775E-12 methoxychlor 2.0899999 2.0542784 0.035721675 Methoxyethyl acrylate 0.80000001 0.80926335 -0.0092633516 Methoxyflurane 0.67000002 0.59347522 0.076524764 Methyl acetate 0.63999999 0.6274485 0.012551482 Methyl benzoate 0.85000002 0.95494604 -0.10494602 Methyl cinnamate 0.97000003 1.0521879 -0.082187861 Methyl crotonate 0.66000003 0.53806216 0.12193783 Methyl cyanoacetate 1.34 1.4091911 -0.069191173 Methyl dodecanoate 0.60000002 0.58300841 0.016991591 Methyl formate 0.68000001 0.61002082 0.069979176 Methyl hexafluoroisopropyl e0.22 0.21736164 0.0026383582 Methyl isocyanate 0.60000002 0.60000002 2.3403501E-13 Methyl isothiocyanate 0.69999999 0.69999999 1.9784174E-13 Methyl methacrylate 0.62 0.62 6.2616579E-14 Methyl propanoate 0.60000002 0.58572155 0.014278452 Methyl tert-butylether 0.20999999 0.26465034 -0.054650333 Methyl trimethylacetate 0.54000002 0.50901484 0.030985167 Methyl-9,12-octadecadienoate0.63999999 0.61850202 0.021497991 Methylacetyl urea 1.37 1.37 1.0547119E-13 Methylamine 0.34999999 0.3218413 0.028158709 Methylcyclohexane 0.1 0.11209046 -0.012090463 Methylcyclopentane 0.1 0.12569967 -0.025699669 Methylisobutylketone 0.64999998 0.66298765 -0.012987641 Methylphenylether 0.75 0.75911367 -0.0091136778 Methylurethane 0.81999999 0.79933631 0.020663658 Methylvinylketone 0.75999999 0.72665137 0.033348631 metolachlor 1.53 1.5355456 -0.0055455738 mevinphos 1.36 1.4604599 -0.10045999 Morphine 1.88 1.8411498 0.038850177 m-Phenylenediamine 1.54 1.4718412 0.068158783 m-Xylene 0.51999998 0.52768326 -0.0076832823 N,N-Diethyl-3-methylbenzamid1.4 1.394752 0.0052479375 N,N-Diethylaniline 0.80000001 0.75560242 0.0443976 N,N-Dimethylacetamide 1.33 1.33 1.0746959E-13 N,N-Dimethylaniline 0.83999997 0.80632651 0.033673469 N3- -0.70999998 -0.70999998 1.4699353E-13 Na+ 2.3800001 2.3800001 -4.4408921E-16 Naphthalene 0.92000002 0.94220209 -0.022202071 Naproxen 2.02 2.0663664 -0.046366464 n-Butyl acetate 0.60000002 0.60216874 -0.0021687511 n-Butyl pentanoate 0.56 0.62842983 -0.068429857 n-Eicosane 0 -0.038329482 0.038329482 Neon 0 0.026230322 -0.026230322 N-Ethylimidazole 0.81999999 0.77310437 0.046895605 N-EthylTriazole 0.96499997 1.0146427 -0.049642764 N-Ethylurethane 0.88 0.85776561 0.022234393 NH4+ 1.0599999 1.0599999 2.4646951E-14 Nicotine 0.88 0.98442936 -0.10442933 Nicotinic acid 1.03 1.074398 -0.044398062 Nifedipine 2.45 2.4985006 -0.048500508 Nifuroxime 0.98000002 0.98000002 2.7111646E-13 Nimetazepam 2.05 2.0738261 -0.023825962 Nimodipine 2.4000001 2.3429599 0.057040229 N-Isobutylurethane 0.88 0.83610702 0.043892991 N-Isopentylurethane 0.88 0.84715492 0.032845061 Nitrobenzene 1.138 1.2016168 -0.063616723 Nitroethane 0.94999999 0.93456233 0.015437703 Nitrofurantoin 2.3599999 2.3599999 2.2337687E-13 Nitrofurazone 1.79 1.79 2.1493918E-13 nitrogen 0 -1.1241008E-13 1.1241008E-13 Nitroglycerin 2.1099999 2.1099999 1.8607338E-13 Nitromethane 0.94999999 0.91713458 0.032865398 Nitrous oxide 0.34999999 0.34999999 3.4916514E-14 Nizatidine 2.8699999 2.8699999 3.4106051E-12 N-Methylaniline 0.89999998 0.83168858 0.068311401 N-methylbenzamide 1.49 1.4717247 0.018275263 N-Methylimidazole 0.94999999 0.89363587 0.056364108 N-Methylindole 1.03 1.0182465 0.011753464 N-MethylPiperazine 0.64999998 0.59563524 0.054364759 N-Methylpyrrolidinone 0.89600003 0.89565426 0.00034576669 N-Nitrosopyrrolidine 1.47 1.47 1.727507E-13 NO3- -1.16 -1.16 1.5254464E-13 n-octadecane 0 -0.016792785 0.016792785 Nonan-1-ol 0.41999999 0.42065889 -0.00065888214 Nonan-2-one 0.68000001 0.68870074 -0.0087007266 Nonan-5-one 0.66000003 0.64309269 0.016907329 Nonane 0 0.050230373 -0.050230373 N-Phenylurethane 1.34 1.3755473 -0.035547286 n-Propyl acetate 0.60000002 0.59112084 0.0088791782 N-Propylurethane 0.87 0.86146909 0.0085309241 o-Cresol 0.86000001 0.83869952 0.021300508 Oct-1-ene 0.079999998 0.13989253 -0.059892535 Oct-1-yne 0.22 0.2268784 -0.0068784025 octadecanoic acid 0.60000002 0.59294915 0.0070508309 Octafluorocyclobutane -0.38999999 -0.38999999 4.2205128E-13 Octafluoropropane -0.51999998 -0.54486793 0.024867911 Octan-1-ol 0.41999999 0.41274026 0.0072597475 Octan-2-ol 0.36000001 0.36031076 -0.00031076174 Octan-2-one 0.68000001 0.69137704 -0.011377022 Octan-4-one 0.66000003 0.64576894 0.014231035 Octanal 0.64999998 0.64945108 0.00054890278 Octane 0 0.05290667 -0.05290667 Octanoic acid 0.64999998 0.66264862 -0.012648623 Octyl acetate 0.60000002 0.61170405 -0.011704033 Octyl amine 0.34999999 0.34910703 0.00089297682 Octyl benzene 0.47999999 0.49909133 -0.019091321 Odansetron 2.0899999 2.0899999 -2.2279956E-12 oleic acid 0.63999999 0.63658911 0.0034108863 oleyl alcohol 0.5 0.48615816 0.013841829 o-Toluene isocyanate 0.94999999 0.96652776 -0.016527735 oxalic acid 1.21 1.2481039 -0.038103897 Oxazepam 1.12 1.1233705 -0.0033705223 oxygen 0 -7.0055073E-14 7.0055073E-14 o-Xylene 0.56 0.58005577 -0.020055799 Paraldehyde 0.72000003 0.80551606 -0.085516043 parathion 1.76 1.7613891 -0.0013891305 p-Cresol 0.87 0.93016064 -0.060160637 p-Cymene 0.49000001 0.49539298 -0.0053929826 Pent-1-yne 0.23 0.22385108 0.0061489134 Penta-1,4-diene 0.14 0.22385108 -0.083851084 Pentachlorobenzene 0.95999998 0.98598647 -0.025986442 pentaethylene glycol 2.01 2.0600417 -0.050041556 Pentafluorobenzene 0.68000001 0.63927406 0.040725928 Pentafluoroethane 0 -2.8454344E-14 2.8454344E-14 Pentan-1-ol 0.41999999 0.37792817 0.042071838 Pentan-2-ol 0.36000001 0.35728344 0.0027165541 Pentan-2-one 0.68000001 0.68834972 -0.0083497055 Pentan-3-ol 0.36000001 0.30403307 0.055966925 Pentan-3-one 0.66000003 0.65350801 0.0064919824 Pentanal 0.64999998 0.64642376 0.0035762186 Pentanamide 1.3 1.3 3.3506531E-13 Pentane 0 0.049879353 -0.049879353 Pentane-1-thiol 0.43000001 0.37881938 0.051180627 Pentyl acetate 0.60000002 0.60867673 -0.0086767171 Pentylamine 0.34999999 0.34607971 0.0039202925 Pentylbenzene 0.50999999 0.51989174 -0.0098917168 pentylenetetrazole 1.24 1.2362216 0.0037784511 permethrin 1.42 1.390341 0.029658947 Perylene 1.76 1.8648422 -0.10484215 p-Ethoxyacetanilide 1.48 1.48 4.1588955E-13 p-Ethyltoluene 0.50999999 0.52075505 -0.010755048 Ph4As+ 3.3699999 3.3699999 -3.5704772E-13 Ph4P+ 3.3199999 3.3199999 -3.4594549E-13 phenacetin 1.48 1.48 4.1588955E-13 Phenanthrene 1.29 1.3021472 -0.012147112 Phenetazine 1.45 1.45 6.4437344E-13 Phenol 0.88999999 0.91929424 -0.029294254 Phenyl isocyanate 0.94999999 1.0044373 -0.054437336 Phenylacetic acid 1.08 1.1414392 -0.061439205 Phenylthiourea 1.6900001 1.6823723 0.0076276455 Phenylurea 1.33 1.4217921 -0.091792196 Phthalide 1.84 1.8788748 -0.038874768 Picrate- 0.49000001 0.49000001 3.2418512E-14 Pinacol 0.89999998 0.89999998 -1.1657342E-14 Piperazine 0.85000002 0.83570445 0.014295535 Piperidine 0.46000001 0.52422178 -0.064221799 Piperonal 1.26 1.2735628 -0.013562835 Pirprofen 1.47 1.4478937 0.022106266 p-Methoxyacetanilide 1.59 1.6245174 -0.034517396 Pr4N+ 2.3299999 2.3299999 -2.757794E-13 progesterone 3.29 3.29 -1.1713741E-11 promazine 1.7 1.7142413 -0.014241265 Propan-1-ol 0.41999999 0.31537446 0.10462554 Propan-2-ol 0.36000001 0.31537446 0.044625536 Propanal 0.64999998 0.64999998 2.9054537E-13 Propane 0 0.061220739 -0.061220739 Propane-1-thiol 0.41999999 0.3998014 0.020198589 Propanoic acid 0.64999998 0.65651405 -0.0065140529 Propanone 0.69999999 0.69999999 2.2271074E-13 propiconazole 2.53 2.5068252 0.02317488 Propionitrile 0.89999998 0.89999998 8.5265128E-14 Propyl acetate 0.60000002 0.59112084 0.0088791782 Propyl ether 0.25 0.23928827 0.010711733 Propyl formate 0.63 0.63115197 -0.0011519878 Propylamine 0.34999999 0.34297246 0.0070275469 Propylbenzene 0.5 0.52902097 -0.029020958 Propyne 0.25 0.23519248 0.014807527 prosulfuron 1.48 1.4833539 -0.0033538649 p-Toluene isocyanate 0.94999999 1.0153037 -0.065303713 Pyrazine 0.71899998 0.80914044 -0.090140447 Pyrene 1.71 1.5703713 0.13962877 Pyridazine 0.94700003 0.94700003 3.2185365E-13 Pyridine 0.83999997 0.73144603 0.10855398 Pyridinecarboxaldehyde 1.16 1.044086 0.11591405 Pyrimidine 0.88300002 0.83820599 0.044794019 Pyrrole 0.73000002 0.69315851 0.036841493 pyrrolidine 0.542 0.53216249 0.0098375231 Pyrrolidinone 0.91299999 0.92255491 -0.0095549384 quinazoline 1.2 1.2074429 -0.0074429265 quinine 1.23 1.237583 -0.0075829839 Quinoline 0.97000003 1.0793556 -0.10935556 quinoxaline 1.1900001 1.1652979 0.024702135 Quinuclidine 1.13 1.0536762 0.07632371 R-(-)-Butan-2-ol 0.36000001 0.31197375 0.048026249 R-(-)-Heptan-2-ol 0.36000001 0.36140597 -0.001405971 R-(-)-Hexan-2-ol 0.36000001 0.36056653 -0.00056653557 R-(-)-Pentan-2-ol 0.36000001 0.35728344 0.0027165541 racemic-1,2-Dichlorohexafluo-0.16 -0.16 9.9004138E-14 Rb+ 2.8099999 2.8099999 1.0880186E-13 Reserpine 3.4100001 3.4126518 -0.0026518707 Resorcinol 1.11 1.191615 -0.081614926 Resveratrol 2.01 1.9711157 0.038884282 riboflavin 4.2199998 4.2199998 1.4299673E-12 Rifampin 4.6999998 4.7026381 -0.0026383582 Risperidone 2.45 2.45 -2.3527846E-12 Ritanserin 2.55 2.5600617 -0.010061595 Rivastigmine 1.78 1.7520186 0.027981473 Rizatriptan 2.9000001 2.9079413 -0.0079412796 Rofecoxib 3.0999999 3.0860868 0.013913217 Rolipram 1.54 1.5208032 0.019196732 Ropindole 1.36 1.4069036 -0.046903588 Ropivacaine 2.0999999 2.0856643 0.014335661 S-(+)-Butan-2-ol 0.36000001 0.31197375 0.048026249 S-(+)-Heptan-2-ol 0.36000001 0.36140597 -0.001405971 S-(+)-Hexan-2-ol 0.36000001 0.36056653 -0.00056653557 S-(+)-Pentan-2-ol 0.36000001 0.35728344 0.0027165541 Saccharin 2.0699999 2.0862155 -0.016215418 SCN- 0.74000001 0.74000001 3.0431213E-13 sec-Butyl acetate 0.56999999 0.5877201 -0.017720111 sec-Butylamine 0.31999999 0.33957174 -0.019571742 sec-Butylbenzene 0.47999999 0.50365889 -0.023658892 serotonin 1.75 1.7768486 -0.02684854 Sevoflurane 0.56 0.5339734 0.026026603 simazine 1.3200001 1.2573031 0.062696867 simvastatin 2.55 2.55 -3.1779024E-12 Sparteine 0.91000003 0.86329138 0.046708591 streptomycin 2.5999999 2.6107862 -0.010786083 Strychnine 1.97 1.9725893 -0.0025892202 Styrene 0.64999998 0.6760565 -0.026056526 Succinamide 1.98 1.98 2.2049029E-13 sucrose 2.5999999 2.5999999 2.8599345E-13 Sulfonal 1.15 1.1768144 -0.026814409 sulfotep 1.36 1.3600762 -0.000076236458 sulfur dioxide 0.66000003 0.66000003 1.9928503E-13 sulindac 3.0899999 3.1157787 -0.025778608 sulpiride 3.3800001 3.4027889 -0.022788819 sultopride 2.76 2.7414951 0.018504964 sumatriptan 2.28 2.28 8.6597396E-14 Suprofen 1.89 1.89 2.5468516E-13 tebuconazole 1.45 1.4303278 0.019672267 tert-Butyl acetate 0.54000002 0.56575876 -0.025758756 tert-Butyl alcohol 0.30000001 0.29001239 0.0099876029 tert-Butylamine 0.28999999 0.31761038 -0.027610388 tert-Butylbenzene 0.49000001 0.49542177 -0.0054217624 testosterone 2.5599999 2.5257096 0.034290269 Tetrachloroethylene 0.44 0.44 1.4160895E-13 Tetrachloromethane 0.38 0.38 1.6386892E-13 tetracycline 3.5999999 3.6174011 -0.017401159 tetraethylene glycol 1.71 1.6513519 0.058648124 Tetrafluoromethane -0.25999999 -0.25999999 4.4214632E-13 Tetrahydrofuran 0.51999998 0.47943071 0.040569298 Tetrahydropyran 0.47 0.47149003 -0.0014900253 thiabendazole 1.9 1.9050024 -0.0050023613 thiazole 0.93000001 0.93774754 -0.0077475207 thiophene 0.56999999 0.6368705 -0.066870488 Thiophenol 0.80000001 0.80000001 4.3454129E-13 thujane 0.16 0.24324912 -0.083249114 thymine 1.67 1.67 3.1974423E-14 Toluene 0.51999998 0.55307412 -0.033074126 Toluene-2,4-diisocyanate 1.36 1.3926599 -0.032659948 Toluene-2,6-diisocyanate 1.36 1.3271605 0.03283947 trans,trans-Hexa-2,4-diene 0.23 0.21268554 0.017314464 trans-1,2-Dichloroethene 0.41 0.37193951 0.03806049 trans-1,2-Dichlorohexafluoro-0.16 -0.16 9.9004138E-14 trans-But-2-ene 0.079999998 0.14480589 -0.064805895 trans-cinnamic acid 0.97000003 1.039223 -0.069222912 trans-Penta-1,3-diene 0.23 0.22385108 0.0061489134 Triacetin 1.3 1.2988626 0.0011374272 triadimefon 1.79 1.7651592 0.024840754 triadimenol 1.58 1.5729114 0.0070885727 Triazole 0.99599999 0.97778225 0.018217746 Tribromomethane 0.68000001 0.68000001 5.0293103E-14 Trichloroethylene 0.37 0.37 1.6148194E-13 Trichloromethane 0.49000001 0.38739178 0.10260822 Triethanolamine 1.05 1.0381196 0.011880463 Triethyl citrate 1.4 1.4 1.2072565E-12 Triethyl phosphate 1 0.92919099 0.070809029 Triethylamine 0.15000001 0.23782073 -0.087820724 triethylene glycol 1.33 1.275647 0.054352969 Triethylthiourea 0.97000003 0.91129154 0.058708467 Trifluoromethane 0.18000001 0.13141908 0.048580926 Triiodomethane 1.17 1.1312665 0.038733535 Trimethylamine 0.2 0.27111715 -0.071117163 Trional 1.15 1.1324381 0.017561926 Undecan-1-ol 0.41999999 0.4327195 -0.012719491 Undecan-2-one 0.68000001 0.67957151 0.00042851336 uracil 0.85000002 0.85000002 3.5271785E-13 Urea 1.49 1.49 1.603162E-13 Valeronitrile 0.89999998 0.87873214 0.021267841 Vanillic acid 1.33 1.3320088 -0.0020088516 Vanillin 1.28 1.2900277 -0.010027779 Venlafaxine 1.3 1.2450925 0.054907434 Verapamil 2.9100001 2.9100001 -1.2434498E-14 Viloxazine 1.72 1.7367693 -0.01676935 Vinclozolin 1.78 1.78 -2.2692959E-13 Warfarin 1.88 1.8629074 0.017092615 Water 0.44999999 0.44999999 -1.1435297E-14 xanthene 1.0700001 1.0326473 0.037352774 Xenon 0 0.026230322 -0.026230322 Xylitol 1.77 1.8182077 -0.048207697 Zaleplon 2.45 2.4295571 0.020442894 Zeranol 1.8 1.7844771 0.015522882 Zidovudine 1.7 1.7 -2.5450753E-12 Zimeldine 1.61 1.6466722 -0.036672257 Ziprasidone 2.75 2.7425227 0.0074772686 Zolpidem 2.45 2.4348745 0.015125521 Zopiclone 2.49 2.4956095 -0.0056096246 ____________________________________________________________________ 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:-1.4 ; 4.7 ; 4.002602 ; 822.881599999999 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 6:06:39 AM 6/4/2020 ;