_____________________________________________________________________________ Model of E_Lit _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 1017 1049.85221 F=1903.9283479 Mean 1 443.4039297 rsquare=0.9989475 Total (corrected) 1016 606.4482803 s=0.0306821 Regression 338 605.8100185 1.7923373 Residual 678 0.6382618 0.0009414 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = -0.011953338 0.00914995 1.30638 0.191718 Number of C atoms 0.1263279 0.00274471 46.026 <<0.00000001 Number of H atoms -0.074461557 0.00112136 66.403 <<0.00000001 Number of F atoms -0.22091074 0.00451511 48.927 <<0.00000001 Number of Cl atoms 0.019509217 0.00357243 5.46105 0.0000000595096 Number of Br atoms 0.24108574 0.00447699 53.85 <<0.00000001 Number of S atoms 0.25779787 0.00794428 32.4507 <<0.00000001 Number of N atoms 0.21792962 0.00322058 67.6678 <<0.00000001 Number of I atoms 0.53747159 0.00670255 80.1892 <<0.00000001 Number of B- atoms -0.49614298 0.0403955 12.2821 1.98598E-32 Number of Si atoms -0.22166476 0.0514383 4.30933 0.0000179658 Number of C*C* pairs 0.067428 0.00832607 8.09842 1.58477E-15 Number of C(H)*C(OH)* pairs 0.099905379 0.00312777 31.9414 <<0.00000001 Number of C(H)(OH)!-C(H)(OH)! pairs 0.59679067 0.0158905 37.5564 <<0.00000001 Number of C(H)!-N(CH3)(CH3) pairs 0.71126962 0.0601889 11.8173 2.759E-30 Number of C(H)(H)!-C(H)(H)! pairs 0.085613392 0.0107468 7.9664 4.3603E-15 Number of C(H)*C(NH2)* pairs 0.096760862 0.00445725 21.7086 <<0.00000001 Number of C(H)(OH)-C(H)(H)(OH) pairs 0.36952469 0.0174732 21.1481 <<0.00000001 Number of C(=O)(=O)-N(H) pairs -0.33674544 0.0152325 22.107 <<0.00000001 Number of C(H)(H)-C(H)(H)(OH) pairs 0.20168228 0.00597486 33.7551 <<0.00000001 Number of C(H)(OH)-C(F)(F)(F) pairs 0.17802346 0.0112137 15.8755 <<0.00000001 Number of C(F)(F)(F)-C(H)(OH)(CH3) pairs 0.40646663 0.031075 13.0802 3.02454E-36 Number of C(CH3)*C(CH3)* pairs 0.078103505 0.00827501 9.43848 2.49724E-20 Number of C(H)-C(H)(H) pairs -0.069709979 0.00906832 7.6872 3.53751E-14 Number of C*-O- pairs 0.17165272 0.0182365 9.41258 3.13361E-20 Number of C(=O)(CH3)-O pairs -0.072903983 0.00636499 11.4539 1.1828E-28 Number of C(#N)-C(H)(H) pairs -0.28567064 0.0135805 21.0353 <<0.00000001 Number of C(H)(H)-C(H)(H)(NH2) pairs 0.042876571 0.0126265 3.39575 0.000710886 Number of C(OH)*C(CH3)* pairs 1.9376909 0.569515 3.40235 0.000694135 Number of C(H)(H)-C(H)(OH)(CH3) pairs 0.1933642 0.0100088 19.3195 <<0.00000001 Number of C(=O)-O pairs -0.061708558 0.00585768 10.5346 1.06356E-24 Number of C(H)!-C(=O)! pairs 0.076157466 0.0226184 3.36705 0.000788246 Number of C(H)(CH3)!-N(CH3)! pairs -0.68167329 0.0498179 13.6833 3.05114E-39 Number of C*-C(#N) pairs -0.32839039 0.0158009 20.783 <<0.00000001 Number of Br(Br) 0.44978186 0.0332098 13.5436 1.53657E-38 Number of C(H)(H)(CH3)-C(H)(OH)(CH3) pairs 0.2011611 0.0181709 11.0705 5.66197E-27 Number of C(OH)*C(OH)* pairs 0.2025362 0.0138972 14.5739 7.84727E-44 Number of C(H)(OH)(OH)-C(Cl)(Cl)(Cl) pairs 0.43127015 0.0313331 13.764 1.19249E-39 Number of N(H)-S(=O)(=O) pairs 1.2304515 0.159906 7.69486 3.34296E-14 Number of Cl(=O)(=O)(=O) -0.13817707 0.034487 4.00664 0.0000660818 Number of C(OH)!-C(H)(H)! pairs 0.51456684 0.101904 5.04953 0.000000524733 Number of C-C(#N) pairs -0.32646629 0.0334082 9.77205 1.28324E-21 Number of C(H)-O pairs 0.060147844 0.0205715 2.92384 0.00353412 Number of C(H)-C(#N) pairs -0.68173283 0.0486215 14.0212 5.83108E-41 Number of C(H)(H)(CH3)-N+ pairs -0.15090752 0.0105761 14.2688 3.08286E-42 Number of C(H)(H)(OH)-C(H)(H)(OH) pairs 0.34414265 0.0221062 15.5677 <<0.00000001 Number of C(H)-C(=O)(OH) pairs 0.13545433 0.0140124 9.66677 3.30445E-21 Number of C(H)(OH)!-O! pairs -1.5045727 0.0836669 17.9829 <<0.00000001 Number of C(=O)=N pairs -0.33613217 0.0134353 25.0185 <<0.00000001 Number of C(H)(Cl)!-C(H)(Cl)! pairs 0.086435951 0.00580492 14.8901 1.4013E-45 Number of C(NH2)(NH2)=N pairs 0.10296126 0.0317655 3.24129 0.00122856 Number of C!-C(H) pairs 0.42275095 0.0404142 10.4605 2.1603E-24 Number of N(#N) -0.42390588 0.0325431 13.026 5.56208E-36 Number of C(H)(H)-O(NO2) pairs -0.10785069 0.0176362 6.11531 0.00000000137272 Number of N(=O)(#N)-0.35390589 0.0325431 10.875 3.91429E-26 Number of C(H)(H)-C(=O)(NH2) pairs 0.11995311 0.0141537 8.47503 8.17488E-17 Number of C*-S(=O)(=O)(CH3) pairs -0.32468459 0.0346584 9.36813 4.62042E-20 Number of C(H)(H)(CH3)-S(=O)(=O) pairs -0.25278714 0.0363245 6.95914 6.12984E-12 Number of C(=O)(CH3)-N pairs -0.38417295 0.04573 8.40089 1.47857E-16 Number of C*C(H)* pairs 0.052647755 0.00306497 17.1772 <<0.00000001 Number of C(H)!-O(CH3) pairs 1.1224104 0.253931 4.42014 0.0000109237 Number of C(OH)(CH3)-C(F)(F)(F) pairs 0.2134005 0.01563 13.6533 4.32426E-39 Number of C(H)(H)(Cl)-C(H)(H)(Cl) pairs 0.15556099 0.0183299 8.48672 7.4422E-17 Number of C*-C(F)(F)(F) pairs -0.11190534 0.0126992 8.81198 5.23525E-18 Number of C(H)(Cl)(Cl)(OH) 0.27563 0.0314596 8.76138 7.95503E-18 Number of C*C(CH3)* pairs 0.084050216 0.00994519 8.45134 9.88352E-17 Number of C(F)(F)(F)-C(H)(H)(OH) pairs 0.3065455 0.031069 9.8666 5.44905E-22 Number of C(H)(OH)-C(H)(H)(CH3) pairs 0.11122019 0.0141624 7.85323 1.02655E-14 Number of C(Br)(OH)-C(H)(H)(OH) pairs 0.44421095 0.0316047 14.0552 3.9029E-41 Number of C(H)(H)(OH)-C(H)(H)(Cl) pairs 0.25151849 0.0309211 8.13419 1.2017E-15 Number of C(Br)(CH3)(CH3)(CH3) 0.25826645 0.0311338 8.29538 3.41029E-16 Number of C(H)(H)(OH)-C(H)(CH3)(CH3) pairs 0.19707729 0.0220131 8.95272 1.6178E-18 Number of C(F)(F)-C(H)(OH)(CH3) pairs 0.38575032 0.0320126 12.05 2.37614E-31 Number of C(H)(H)-C(H)(OH) pairs 0.10345396 0.0132559 7.80435 1.48114E-14 Number of C(=O)(CH3)-O- pairs -0.24275853 0.0336851 7.2067 1.11653E-12 Number of C*C(=O)* pairs -0.38222545 0.0246788 15.488 <<0.00000001 Number of N=N pairs-0.51882082 0.0430993 12.0378 2.70346E-31 Number of O-S(=O)(=O) pairs -0.33136192 0.0346922 9.55148 9.22189E-21 Number of C(H)!-C(H)(OH) pairs 0.31851983 0.0336051 9.47833 1.75942E-20 Number of C(Cl)(Cl)(Cl)(NO2) -0.20237455 0.0319935 6.32548 0.000000000377732 Number of C(H)(H)!-C(H)(OH)! pairs 0.091337368 0.00833477 10.9586 1.7177E-26 Number of C(F)(F)!-C(F)(F)! pairs 0.14632683 0.0123727 11.8266 2.50384E-30 Number of C- atoms -0.38748658 0.031888 12.1515 8.06068E-32 Number of C(F)(F)(Br)(Br) -0.17572166 0.0235977 7.44657 2.0413E-13 Number of C(H)(H)(OH)(CH3) 0.18614264 0.0309739 6.00967 0.00000000258794 Number of C*-C(OH) pairs 0.71159047 0.0642964 11.0673 5.84215E-27 Number of C(=O)(OH)-C(H)(H)(NH2) pairs 0.1681197 0.0310538 5.41381 0.0000000769887 Number of I- atoms 0.39195335 0.0320174 12.2419 3.0609E-32 Number of C(#N)-C(H)(CH3)(CH3) pairs -0.31702763 0.0309765 10.2345 1.82715E-23 Number of C(CH3)-N+(CH3)(CH3)(CH3) pairs -0.20090915 0.0311446 6.45084 0.00000000017179 Number of C(H)(H)(H)(OH) 0.20922491 0.0314367 6.65544 0.000000000046119 Number of C*-N(CH3)(CH3) pairs 0.14445445 0.0311909 4.63129 0.00000410497 Number of C(H)=N(OH) pairs -0.43946058 0.0443198 9.91567 3.48435E-22 Number of C!-S! pairs -0.34214932 0.0284669 12.0192 3.29259E-31 Number of C!-N(CH3)! pairs 1.6166193 0.0965428 16.7451 <<0.00000001 Number of C(OH)(CH3)(CH3)-C(OH)(CH3)(CH3) pairs 0.37925053 0.0310616 12.2096 4.32696E-32 Number of C(#N)-C(H)(H)(CH3) pairs -0.31722936 0.0310726 10.2093 2.31197E-23 Number of C(F)(F)(F)(F) -0.16141927 0.0324899 4.9683 0.000000792129 Number of N=N(#N) pairs -1.6638811 0.0925696 17.9744 <<0.00000001 Number of C(H)(H)!-N* pairs 1.6838492 0.112315 14.9922 <<0.00000001 Number of C(H)(F)(F)-O pairs 0.17136511 0.0106587 16.0775 <<0.00000001 Number of C(CH3)*C(NH2)* pairs 0.12260804 0.0226157 5.42137 0.0000000738916 Number of C(H)*N* pairs -0.066483133 0.00709899 9.36515 4.7418E-20 Number of C*C(OH)* pairs 0.1349377 0.00856331 15.7577 <<0.00000001 Number of C*-C(=O)(OH) pairs -0.10435156 0.0119944 8.70004 1.31757E-17 Number of C(H)(CH3)-C(H)(H)(OH) pairs 0.22210093 0.0220352 10.0794 7.73819E-23 Number of C(OH)(CH3)(CH3)(CH3) 0.16007729 0.0220131 7.2719 7.06861E-13 Number of C*-C(=O)! pairs -0.11815999 0.0130009 9.08863 5.12947E-19 Number of C(=O)(NH2)(CH3) 0.1081197 0.0310538 3.48168 0.000519466 Number of C(F)(F)(Cl)-O pairs 0.1959413 0.0129477 15.1333 <<0.00000001 Number of C(OH)-C(=O)(OH) pairs 0.39172378 0.0311064 12.593 6.78078E-34 Number of C!-C(H)(H) pairs 0.12120688 0.0110316 10.9872 1.29426E-26 Number of C(H)(OH)-C(H)(OH) pairs 0.154227 0.0198747 7.75997 2.06249E-14 Number of S(=O)(CH3)(CH3) 0.21654937 0.0321698 6.73144 2.80388E-11 Number of C!=C(H)(CH3) pairs -0.22129112 0.0325439 6.79978 1.78487E-11 Number of C*S* pairs -1.467383 0.120609 12.1664 6.87284E-32 Number of N+(H)(H)(H)(H) 0.36979958 0.032292 11.4517 1.20931E-28 Number of N-N(H) pairs -0.33507934 0.0438152 7.64755 4.73755E-14 Number of C(H)(H)(OH)-C(H)(H)(CH3) pairs 0.1964279 0.0309235 6.35205 0.000000000320001 Square_root_of_Number of consecutive carbons 0.57046866 0.0514114 11.0961 4.38436E-27 Number of C(H)!-N* pairs 1.6225792 0.0991156 16.3706 <<0.00000001 Number of consecutive carbons -0.47934648 0.0767242 6.24765 0.000000000611851 Number of C(CH3)=C(H)(H) pairs -0.10619093 0.0355037 2.99098 0.00284792 Number of C(F)*C(F)* pairs 0.017643817 0.0047912 3.68255 0.000243077 Number of C(H)!=C(CH3)(CH3)! pairs 0.18806808 0.0323025 5.8221 0.00000000778819 Number of C(H)(H)(H) -0.26306695 0.0312009 8.43139 1.15932E-16 Number of C(F)(F)-O(CH3) pairs 0.17279863 0.0182941 9.44557 2.34652E-20 Number of C(H)(=O)-N(H) pairs 0.17533712 0.0313159 5.59898 0.00000002774 Number of C(H)=C(CH3)(CH3) pairs 0.13087671 0.016844 7.76992 1.91526E-14 Number of C(NH2)*N(H)* pairs 0.72177786 0.071914 10.0367 1.14792E-22 Number of C(H)(H)(H)(F) 0.12914027 0.0314232 4.10971 0.0000428085 Number of C(H)(H)-N* pairs 3.3309462 0.382022 8.71926 1.1253E-17 Number of C(H)(=O)(OH) 0.12567003 0.0315188 3.98715 0.0000716596 Number of C(=O)(CH3)-C(H)(H)(OH) pairs 0.17260946 0.0309163 5.58312 0.0000000303104 Number of C(CH3)!-N! pairs -1.1158282 0.083739 13.3251 1.88492E-37 Number of I(I) 0.33701017 0.0346711 9.7202 2.0468E-21 Number of C(H)(OH)(CH3)(CH3) 0.17242789 0.0309235 5.57594 0.0000000315482 Number of consecutive carbons Squared -0.039945804 0.0102564 3.89474 0.00010473 Number of Cl(Cl) 0.33293492 0.0327743 10.1584 3.71654E-23 Number of C(H)(H)(F)-O pairs 0.16838184 0.018311 9.19565 2.05529E-19 Number of C(H)*C(CH3)* pairs 0.022400483 0.0025393 8.8215 4.83773E-18 Number of C(H)(H)-C(H)(H)(Cl) pairs 0.061237145 0.0132449 4.62345 0.00000425996 Number of C(H)(H)(CH3)-C(OH)(CH3)(CH3) pairs 0.19507405 0.0309693 6.29895 0.00000000044551 Number of C(H)(OH)(CH3)-C(H)(CH3)(CH3) pairs 0.19507405 0.0309693 6.29895 0.00000000044551 Number of C!-C(H)(H)(CH3) pairs 0.17196348 0.0319453 5.38306 0.0000000909429 Number of Br- atoms0.18195334 0.0320174 5.68296 0.0000000172861 Number of C#C(H) pairs -0.12671675 0.015773 8.03376 2.60614E-15 Number of C(=O)(=O)-0.21588486 0.0317534 6.79879 1.79669E-11 Number of C(F)(Cl)(Cl)-O pairs 0.22751325 0.0317489 7.16602 1.48228E-12 Number of C*N(H)* pairs 0.59239733 0.0436147 13.5825 9.80784E-39 Number of C(=O)*C(Cl)* pairs -0.088019617 0.0353918 2.48701 0.0130419 Number of C(=O)-N! pairs 1.0846348 0.0611398 17.7403 <<0.00000001 Number of C!-C! pairs 0.4433006 0.0324937 13.6427 4.88858E-39 Number of C(=O)=N(CH3) pairs -0.22586238 0.0315399 7.16116 1.53317E-12 Number of C(H)(OH)!-N! pairs 0.18719845 0.0345539 5.41758 0.0000000754284 Number of As+ atoms-0.22614297 0.0403955 5.59822 0.0000000278573 Number of P+ atoms -0.22614297 0.0403955 5.59822 0.0000000278573 Number of S(H)(H)(=O)(=O) 0.27307859 0.0331671 8.23343 5.54772E-16 Number of N(H)-S(=O)(=O)(CH3) pairs -1.1335289 0.0809277 14.0067 6.92241E-41 Number of C(H)(OH)!-C(H)(CH3)! pairs 0.54005104 0.05983 9.02642 8.69316E-19 Number of C*S(=O)(=O)* pairs -0.39698604 0.0605626 6.55497 0.000000000088371 Number of C(H)!-C(H)(H)! pairs 0.028614419 0.00338458 8.45436 9.64783E-17 Number of C(H)(H)-C(H)(H) pairs 0.013806172 0.00198629 6.95074 6.4886E-12 Number of C(NH2)*C(NO2)* pairs 0.072663441 0.0238935 3.04114 0.00241726 Number of C*N(CH3)* pairs 0.78639638 0.0501322 15.6865 <<0.00000001 Number of C(F)(F)(F)-O pairs 0.15401229 0.0242012 6.36383 0.000000000297254 Number of C*-N(H)(CH3) pairs 0.10907231 0.027873 3.91319 0.0000971465 Number of C(H)(H)(Cl)(Cl) 0.11662998 0.0314596 3.70729 0.000220811 Number of C(H)!-C(H)(H)(OH) pairs 0.9324019 0.0823269 11.3256 4.36457E-28 Number of C(H)(H)-S(=O) pairs 0.56455415 0.047575 11.8666 1.64555E-30 Number of C(=S)-N(H) pairs 0.21105027 0.0327726 6.43984 0.000000000184187 Number of P atoms 0.13577332 0.0132998 10.2087 2.32508E-23 Number of C*-O pairs -0.044901341 0.00901611 4.98013 0.000000746291 Number of C(F)(F)-C(H)(H)(Cl) pairs 0.15592681 0.0310681 5.01887 0.000000613417 Number of C*-C(H)(CH3)(CH3) pairs -0.035785452 0.0112218 3.18892 0.00147171 Number of C(H)!=N! pairs -0.2021829 0.01515 13.3454 1.49467E-37 Number of C(Cl)*C(NH2)* pairs 0.066701598 0.0312139 2.13692 0.032843 Number of C!-C(H)! pairs 0.054562565 0.00965786 5.64955 0.0000000208804 Number of C(H)(OH)-C(=O)(OH) pairs 0.19380674 0.0337744 5.73828 0.0000000126161 Number of C(H)!-C(H)(CH3)(CH3) pairs 0.17713898 0.0324667 5.45602 0.0000000611702 Number of C(H)(F)(F)(F) -0.12718183 0.0319006 3.98682 0.0000717576 Number of O(H)(H) 0.16087645 0.0320767 5.01537 0.000000624396 Number of C(H)(OH)-C(CH3)(CH3)(CH3) pairs 0.15508489 0.0339301 4.57072 0.00000545815 Number of C(H)#C(H) pairs -0.16623068 0.0312229 5.324 0.000000124936 Number of N!=N! pairs -0.27590549 0.024989 11.0411 7.58638E-27 Number of C(H)(H)(F)(F) -0.1369953 0.0315699 4.33942 0.0000157125 Number of C!-O! pairs -0.62488353 0.0593151 10.535 1.06E-24 Number of C(H)!-N(H) pairs 2.0773494 0.198938 10.4422 2.57099E-24 Number of C(H)#C(CH3) pairs -0.14520897 0.0310564 4.67566 0.00000332492 Number of C*-O(CH3) pairs 0.17340402 0.0218383 7.94038 5.31385E-15 Number of C!-O pairs -0.88079274 0.162451 5.42189 0.0000000736839 Number of C*C(NH2)* pairs 1.01764 0.0717913 14.175 9.42934E-42 Number of C(H)!-C(OH)(CH3)! pairs 0.22963825 0.0453719 5.06124 0.000000494249 Number of C(H)(H)-N(CH3) pairs 0.56928611 0.078309 7.26974 7.17729E-13 Number of C(H)-O(CH3) pairs 0.12036137 0.0315144 3.81925 0.00014197 Number of C(=O)*N* pairs -0.8010692 0.0633272 12.6497 3.64087E-34 Number of C*-N! pairs -0.23564978 0.0313184 7.52433 1.16471E-13 Number of C*-N(H) pairs -0.020579491 0.00901402 2.28305 0.022633 Number of C(H)(H)-S(H) pairs 0.080321305 0.0152797 5.25674 0.000000178702 Number of C(H)(H)-C(H)(H)(Br) pairs 0.031854812 0.00831511 3.83095 0.000135474 Number of C atoms crossed with Number of Cl atoms 0.0070108059 0.000813865 8.61421 2.65577E-17 Number of C atoms crossed with Number of C(H)-C(H)(H)(OH) pairs 0.033027586 0.00234227 14.1007 2.27865E-41 Number of C atoms crossed with Number of C(H)-C(H)(H) pairs 0.0050054588 0.000660005 7.58398 7.54727E-14 Number of C atoms crossed with Number of C(F)(F)-C(H)(H)(OH) pairs -0.52586961 0.137719 3.81843 0.000142435 Number of C atoms crossed with Number of C(H)!-C(H)! pairs 0.030027758 0.00206398 14.5485 1.06499E-43 Number of C atoms crossed with Number of N(H)-S(=O)(=O) pairs 0.063208066 0.0192128 3.2899 0.00103667 Number of C atoms crossed with Number of C(H)(H)(CH3)-S(=O)(=O) pairs 0.023648616 0.00400096 5.91074 0.00000000464509 Number of C atoms crossed with Number of N*N* pairs -0.021830905 0.00345494 6.31875 0.0000000003939 Number of C atoms crossed with Number of C(H)!=N! pairs 0.00846045 0.00160413 5.27415 0.00000016295 Number of C atoms crossed with Number of C*-O(CH3) pairs -0.020218117 0.00207232 9.75629 1.47921E-21 Number of C atoms crossed with Number of C*C(NH2)* pairs -0.044326182 0.00858868 5.161 0.000000295352 Number of H atoms crossed with Number of C(H)(H)!-C(H)(H)! pairs 0.0044875792 0.000612125 7.33115 4.65159E-13 Number of H atoms crossed with Number of C*-C(H)(H)! pairs -0.0060002948 0.000941648 6.37212 0.000000000282202 Number of H atoms crossed with Number of C(H)!-C(H)! pairs -0.015309408 0.00150685 10.1598 3.66706E-23 Number of H atoms crossed with Number of N(H)-S(=O)(=O) pairs -0.15278941 0.0196225 7.78644 1.69326E-14 Number of H atoms crossed with Number of C(H)*N* pairs -0.0023428989 0.000945409 2.47818 0.0133668 Number of H atoms crossed with Number of C(CH3)=C(H)(H) pairs 0.018016299 0.0029105 6.1901 0.000000000871111 Number of H atoms crossed with Number of C(NH2)*N(H)* pairs 0.062155105 0.0095397 6.51541 0.00000000011388 Number of H atoms crossed with Number of C(H)(H)-N* pairs -0.034732245 0.00817312 4.24957 0.0000233871 Number of F atoms crossed with Number of F atoms 0.0020254694 0.000384781 5.26395 0.000000172008 Number of F atoms crossed with Square_root_of_Number of consecutive carbons 0.016692473 0.00305493 5.46411 0.0000000585202 Number of Cl atoms crossed with Number of C*C* pairs -0.040551074 0.00665653 6.09192 0.00000000158095 Number of Cl atoms crossed with Number of C*-C(H)(H)! pairs 0.18991508 0.0191805 9.90149 3.96571E-22 Number of Cl atoms crossed with Number of C(Cl)*C(Cl)* pairs 0.002768453 0.000761779 3.63419 0.000292816 Number of Cl atoms crossed with Number of C*C(Cl)* pairs 0.02490815 0.00231556 10.7568 1.24307E-25 Number of Cl atoms crossed with Number of C*C(H)* pairs -0.0078167487 0.00227663 3.43348 0.000619935 Number of Cl atoms crossed with Number of C(H)!-C(H)(H)! pairs 0.045442153 0.0194504 2.33631 0.0196686 Number of N atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs -0.091777489 0.0114821 7.99312 3.5567E-15 Number of N atoms crossed with Number of C(H)(H)!-C(H)(OH)! pairs 0.37790725 0.0460033 8.21478 6.41865E-16 Number of N atoms crossed with Number of C*-C(=O)(OH) pairs 0.16044559 0.0335041 4.78884 0.00000192666 Number of N atoms crossed with Number of C(H)!-N(H) pairs -0.68457443 0.0868106 7.88584 8.02947E-15 Number of C*C* pairs crossed with Number of C*C* pairs -0.017272888 0.00135916 12.7085 1.90523E-34 Number of C*C* pairs crossed with Number of C(H)(H)!-C(H)(H)! pairs 0.048522744 0.00665722 7.28874 6.27811E-13 Number of C*C* pairs crossed with Number of C(=O)(CH3)-O pairs 1.3149128 0.146793 8.95757 1.55317E-18 Number of C*C* pairs crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 0.14740148 0.0357958 4.11784 0.0000413491 Number of C*C* pairs crossed with Number of C(OH)*C(CH3)* pairs -1.0541731 0.171244 6.15596 0.00000000107273 Number of C*C* pairs crossed with Number of C*C(H)* pairs 0.022596113 0.00133034 16.9852 <<0.00000001 Number of C*C* pairs crossed with Number of C*C(=O)* pairs 0.12928593 0.0110504 11.6997 9.40112E-30 Number of C*C* pairs crossed with Number of C*-O! pairs -0.055292848 0.00506148 10.9242 2.41103E-26 Number of C*C* pairs crossed with Number of C*-C(=O)(OH) pairs -1.3364345 0.141238 9.46231 2.02578E-20 Number of C*C* pairs crossed with Number of C(H)(H)-C(H)(H) pairs 0.04946094 0.00838961 5.8955 0.00000000507914 Number of C*C* pairs crossed with Number of C*-N! pairs -0.11778016 0.0194588 6.05281 0.00000000199997 Number of C(H)(H)!-C(H)(H)! pairs crossed with Square_root_of_Number of consecutive carbons -0.042160407 0.00689725 6.11264 0.00000000139506 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(CH3)=C(H)(H) pairs -0.19661336 0.0300645 6.53973 9.74577E-11 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)*C(CH3)* pairs -0.023876319 0.00710467 3.36065 0.000806535 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C*-C(H)(H) pairs -0.08315333 0.0156584 5.31046 0.000000134315 Number of C(H)-C(H)(H)(OH) pairs crossed with Number of C(H)=C(CH3)(CH3) pairs -0.13969898 0.0394565 3.54058 0.00041735 Number of C*-C(H)(H)! pairs crossed with Number of C*-O! pairs 0.052624676 0.0102203 5.14905 0.000000314289 Number of C(Cl)*C(Cl)* pairs crossed with Number of C(=O)-N(H) pairs 0.1375577 0.0324765 4.2356 0.0000248621 Number of C(H)-C(H)(H) pairs crossed with Number of C(CH3)=C(H)(H) pairs -0.092021525 0.0351681 2.61662 0.00901246 Number of C(F)(F)-C(H)(H)(OH) pairs crossed with Square_root_of_Number of consecutive carbons 2.0955846 0.593987 3.528 0.00043744 Number of C(H)!-C(H)! pairs crossed with Number of C(=O)-O(CH3) pairs -0.24103466 0.0420886 5.72684 0.0000000134676 Number of C(H)!-C(H)! pairs crossed with Number of C!-O! pairs 0.66219342 0.0636959 10.3962 3.98029E-24 Number of C(=O)(CH3)-O pairs crossed with Number of C(H)=C(H) pairs 0.14871211 0.0322504 4.61117 0.00000451409 Number of C(=O)-O(CH3) pairs crossed with Number of C(=O)-O(CH3) pairs -0.053092428 0.00479224 11.0788 5.21043E-27 Number of C(OH)*C(CH3)* pairs crossed with Square_root_of_Number of consecutive carbons -0.67558533 0.223339 3.02493 0.0025494 Number of C(H)!-C(=O)! pairs crossed with Number of C(H)(H)!-C(H)(OH)! pairs 0.17264652 0.0390705 4.41885 0.0000109881 Number of C(OH)!-C(H)(H)! pairs crossed with Number of C(OH)!-C(H)(H)! pairs -0.18054724 0.0534706 3.37657 0.000761755 Number of C*C(Cl)* pairs crossed with Number of C(H)-C(Cl)(Cl)(Cl) pairs -0.38434416 0.0428863 8.96194 1.49716E-18 Number of C*C(Cl)* pairs crossed with Number of C*-O pairs 0.18267818 0.0222941 8.194 7.54923E-16 Number of C*C(Cl)* pairs crossed with Number of C(H)!=N! pairs 0.48135576 0.0774791 6.21272 0.000000000758459 Number of C*C(H)* pairs crossed with Number of C*-C(H)(H) pairs -0.018444549 0.00297632 6.19711 0.000000000834569 Number of C*C(H)* pairs crossed with Number of C*-N! pairs 0.066986889 0.0107744 6.21724 0.000000000737716 Number of C*C(OH)* pairs crossed with Number of C*-C(=O)(OH) pairs 0.067700058 0.0264047 2.56394 0.0104921 Square_root_of_Number of consecutive carbons crossed with Number of consecutive carbons 0.1972239 0.0428294 4.60487 0.00000465007 Square_root_of_Number of consecutive carbons crossed with Number of C(CH3)*N* pairs -0.029425085 0.00449657 6.5439 9.48829E-11 Square_root_of_Number of consecutive carbons crossed with Number of consecutive carbons Squared 0.003110064 0.000890758 3.49148 0.000501003 Number of C(#N)(NH2) -0.20318919 0.0319526 6.35908 0.000000000306231 Number of C(=O) -0.14588486 0.0317534 4.5943 0.00000488702 Number of C(H)(H)-S pairs 0.065667413 0.0145773 4.50478 0.00000741467 Number of C*-C(H)(H)(CH3) pairs -0.031141244 0.0098032 3.17664 0.00153482 Number of C(H)(H)(F)(CH3) 0.11332787 0.0309313 3.66386 0.000261279 Number of C*-C(H)(OH) pairs 0.13602911 0.0349478 3.89236 0.000105749 Number of C*-C(H)(H)(OH) pairs 0.11721893 0.0311102 3.76786 0.000174122 Number of N- atoms -0.095055304 0.0228653 4.15719 0.0000349348 Number of C(H)(F)(CH3)(CH3) 0.10649174 0.0309082 3.44542 0.000593478 Number of C(H)(H)(Cl)-C(H)(Cl)(Cl) pairs 0.11627017 0.0313331 3.71077 0.000217834 Number of C(H)(Cl)(Cl)-C(H)(Cl)(Cl) pairs 0.10464601 0.0317912 3.29167 0.00103023 Number of C(F)(Cl)-C(F)(F)(Cl) pairs 0.040455855 0.0115142 3.51355 0.000461636 Number of C(H)*C(H)* pairs 0.0093646338 0.00159525 5.87032 0.00000000588433 Number of C(H)(H)(Cl)-C(H)(Cl)(CH3) pairs 0.10052619 0.0310504 3.23752 0.00124475 Number of C*-C(H) pairs 0.035201758 0.00741129 4.74975 0.00000232924 Number of C(F)(F)-C(H)(H)(OH) pairs -1.6916087 0.62929 2.68812 0.00730303 Number of O- atoms -0.029378816 0.0134742 2.18037 0.0294591 Number of C(I)*C(OH)* pairs 0.074974425 0.0207724 3.60933 0.000321969 Number of C*-N(H)! pairs 0.043967951 0.0102334 4.2965 0.0000190172 Number of C(H)(CH3)(CH3)(NO2) -0.11541094 0.0309843 3.72482 0.000206212 Number of C(H)(H)-N pairs 0.039793663 0.00893873 4.45183 0.00000945597 Number of C(H)*N(H)* pairs -0.099006295 0.0230135 4.3021 0.0000185518 Number of C(H)=C(H)(CH3) pairs 0.061432 0.0106598 5.76297 0.0000000109519 Number of Cl- atoms0.11195334 0.0320174 3.49665 0.000491517 Number of Cs+ atoms0.11195334 0.0320174 3.49665 0.000491517 Number of C(H)(H)!-C(H)(NH2)! pairs -0.05186937 0.0157435 3.29465 0.00101948 Number of C(H)(H)(CH3)-S pairs 0.047690019 0.0159725 2.98575 0.00289665 Number of C(H)(H)(I)(I) -0.092273146 0.0333632 2.76571 0.00578278 Number of S(CH3)(CH3) 0.098549366 0.0321698 3.06341 0.00224595 Number of C(H)(H)=C(H)(H) pairs -0.098044015 0.0310232 3.16034 0.00162244 Number of C(H)(H)(CH3)(NO2) -0.1058803 0.0222182 4.76548 0.0000021583 Number of C(H)(H)(CH3)-S(H) pairs 0.074344784 0.0318449 2.33459 0.0197589 Number of C(F)(F)-C(H)(Cl)(Cl) pairs -0.093484104 0.0357174 2.61733 0.00899376 Number of N!-N(=O) pairs -0.14272797 0.0319404 4.46857 0.00000875843 Number of C(H)*O* pairs 0.12472153 0.0377138 3.30705 0.000975879 Number of C(CH3)!-C(H)(H)! pairs 0.045259666 0.0111501 4.05913 0.000053037 Number of C*-C(H)(CH3)! pairs 0.12452711 0.0422367 2.94831 0.00326824 Number of C(H)(F)(F)(CH3) -0.071537845 0.0309778 2.30933 0.0211251 Number of C(F)(Cl)(Cl)(CH3) -0.06992045 0.0309628 2.25821 0.0241439 Number of C(F)(Cl)(Cl)-C(H)(H)(CH3) pairs -0.068409957 0.0309964 2.20703 0.0275348 Number of C(Cl)=C(H)(H) pairs 0.077878274 0.0312693 2.49057 0.0129128 Number of C(H)!=C(F)(NO2)! pairs 0.15149647 0.03234 4.68448 0.00000318774 Number of C(H)!-N(H)! pairs -0.03347908 0.0091857 3.64469 0.000281264 Number of C(H)(OH)-C(H)(Br) pairs 0.088492423 0.0354952 2.49308 0.0128222 Number of C(H)(H)-N(H)(CH3) pairs 0.060300007 0.0215711 2.79541 0.00528111 Number of C*-N pairs 0.044963419 0.0144077 3.1208 0.00185453 Number of C(Cl)*N* pairs -0.040683061 0.0153335 2.65321 0.00809751 Number of C(H)(H)!-N(CH3)! pairs -0.040800683 0.0129713 3.14545 0.00170648 Number of C!=N! pairs -0.07600005 0.0156171 4.86645 0.00000131645 Number of C(F)(F)(Cl)(Cl) 0.056409761 0.0229163 2.46156 0.0139987 Number of C(H)(F)(F)(Cl) 0.082207233 0.0314364 2.61504 0.00905394 Number of C(H)(H)-C(OH)(CH3) pairs 0.080939777 0.0343881 2.35372 0.0187764 Number of C(H)-C(H)! pairs -0.1028593 0.0367364 2.79993 0.0052083 Number of C(NH2)*N* pairs -0.1182737 0.0342179 3.45649 0.000569911 Number of C(H)(H)(CH3)-C(H)(H)(NO2) pairs -0.089410938 0.0309843 2.88568 0.00398826 Number of C(H)!-N! pairs -0.026616663 0.00949003 2.8047 0.00513242 Number of C(H)(H)-C(H)(H)(NO2) pairs -0.091230847 0.0310691 2.93638 0.00339552 Number of C(H)(H)(CH3)-N(CH3)(CH3) pairs -0.070026614 0.0310403 2.25599 0.0242832 Number of C(=S)(NH2)-N(H) pairs -0.10885867 0.0330322 3.29553 0.00101633 Number of Cl atoms crossed with Number of C(H)!=N! pairs 0.094649017 0.0213659 4.4299 0.0000104499 Number of C*N* pairs -0.015867431 0.0058949 2.69172 0.00722525 Number of C(=S)=N(CH3) pairs -0.085660242 0.0322 2.66026 0.00793104 Number of C(=O)(OH)-C(CH3)(CH3) pairs 0.057306502 0.0229722 2.49461 0.0127676 Number of C(H)(H)!-O! pairs 0.011533402 0.00573954 2.00946 0.0447519 Number of C(H)(H)-C(H)(H)(CH3) pairs 0.0087372316 0.00344118 2.53902 0.0112645 Number of C(OH)*C(Cl)* pairs 0.027066719 0.0130336 2.07668 0.0380817 Number of C(H)-C(H)(OH) pairs -0.13755654 0.0531373 2.5887 0.00977157 Number of C(=O)-C(CH3)(CH3)(CH3) pairs -0.044574793 0.0204569 2.17896 0.0295641 Number of C(F)-C(F)(F) pairs 0.078246489 0.0369422 2.11808 0.0344107 Number of C(H)(H)(H)(H) -0.068775088 0.0314367 2.18774 0.0289161 Number of C*-C(H)(H)(I) pairs 0.064574577 0.031752 2.03371 0.0422398 Number of C atoms crossed with Number of H atoms 0.0001841138 0.0000658877 2.79436 0.00529816 ------------------------------------------------------------------ note: response variable: E_Lit Printout of response values, predicted values and residuals: observed predicted residual (R) Limonene 0.48800001 0.49200001 -0.0040000002 (R)-Isoflurane -0.236 -0.24104983 0.0050498322 (S)-Isoflurane -0.23999999 -0.24104983 0.0010498324 (S)-Limonene 0.48800001 0.49200001 -0.0040000002 1,1,1,2,2,3,3,4,4-Nonafluoro-0.88599998 -0.84230435 -0.043695644 1,1,1,2,2,3-Hexafluoropropan-0.58999997 -0.59604692 0.0060469033 1,1,1,2,2-Pentafluoropropane-0.49000001 -0.50023776 0.010237749 1,1,1,2,3,3,3-Heptafluoropro-0.69 -0.68780512 -0.002194881 1,1,1,2-tetrachloroethane 0.542 0.490354 0.051646009 1,1,1,2-Tetrafluoro-2-chloro0.039999999 0.022225313 0.017774688 1,1,1,2-Tetrafluoro-2-chloro-0.31 -0.29295376 -0.01704625 1,1,1,2-Tetrafluoroethane -0.38999999 -0.4005779 0.010577907 1,1,1,3,3,3-Hexafluoro-2-met-0.19 -0.19 -1.865727E-10 1,1,1,3,3,3-Hexafluoropropan-0.23999999 -0.23999999 -1.8435034E-10 1,1,1,3,3,3-Hexafluoropropan-0.58999997 -0.59604692 0.0060469033 1,1,1,3,3-Pentafluoro-3-brom-0.162 -0.1852428 0.023242801 1,1,1,3,3-Pentafluoro-3-chlo-0.38600001 -0.38578689 -0.00021310191 1,1,1-trichloroethane 0.36899999 0.38272983 -0.013729833 1,1,1-Trifluoro-2,2-dibromoe0.36199999 0.33881262 0.023187377 1,1,1-Trifluoro-2,2-dichloro-0.086000003 -0.076297179 -0.0097028175 1,1,1-Trifluoro-2,2-dichloro-0.086000003 -0.06756492 -0.018435078 1,1,1-Trifluoro-2,3-dibromop0.36199999 0.33352327 0.028476728 1,1,1-Trifluoro-2-bromopropa0.034000002 0.018528325 0.015471675 1,1,1-Trifluoro-2-chloro-2-b0.102 0.13125771 -0.02925772 1,1,1-Trifluoroethane -0.33000001 -0.29154551 -0.038454503 1,1,1-Trifluropropan-2-ol 0.11 0.11 -1.6977092E-10 1,1,2,2,3,3,4,4-Octafluorobu-0.787 -0.76293665 -0.02406336 1,1,2,2,3,3-Hexafluoropropan-0.58999997 -0.59604692 0.0060469033 1,1,2,2,3-Pentafluoro-1,3-di-0.28200001 -0.27133605 -0.010663952 1,1,2,2-tetrachloroethane 0.59500003 0.59500003 -1.1259371E-10 1,1,2,2-Tetrafluoro-1-bromoe-0.064000003 -0.085398845 0.021398846 1,1,2,2-Tetrafluoro-3-bromop-0.064000003 -0.085382707 0.021382708 1,1,2,2-Tetrafluoro-3-chloro0.039999999 0.029068142 0.010931858 1,1,2,2-Tetrafluoro-3-chloro-0.13 -0.13 -1.6298121E-10 1,1,2,2-tetrafluoroethane -0.39399999 -0.4005779 0.0065779071 1,1,2,3,4,4-Hexafluorobutane-0.58999997 -0.59204841 0.0020483884 1,1,2,4,4-Pentafluorobutane -0.49200001 -0.50052786 0.0085278545 1,1,2-trichloroethane 0.49900001 0.49900001 -1.1240103E-10 1,1,2-trichlorotrifluoroetha0.0099999998 0.031326976 -0.021326976 1,1,2-Trifluoro-1,2-dibromoe0.36199999 0.33881262 0.023187377 1,1,2-Trifluoro-1,2-dichloro-0.086000003 -0.076297179 -0.0097028175 1,1,2-Trifluoro-1-bromo-2-ch0.138 0.13125771 0.0067422795 1,1,2-Trifluoro-1-chloro-2-b0.138 0.13125771 0.0067422795 1,1,2-Trifluoroethane -0.30000001 -0.29154551 -0.0084545007 1,1,2-Trifluorotrichloroetha0.0099999998 0.031326976 -0.021326976 1,1-dichloroethane 0.322 0.27510568 0.046894327 1,1-dichloroethylene 0.36199999 0.42329234 -0.061292335 1,1-Diethoxyethane -0.02 -0.017267331 -0.0027326692 1,1-Difluoro-1,2,2-trichloro0.116 0.14441033 -0.028410323 1,1-Difluoro-1,2-dichloro-2-0.34 0.35196522 -0.011965225 1,1-Difluoro-1,2-dichloroeth0.012 0.036786165 -0.024786165 1,1-Difluoro-1,2-dichloropro0.012 0.040397048 -0.02839705 1,1-Difluoro-1-bromo-2-chlor0.236 0.24434106 -0.0083410675 1,1-Difluoro-1-chloro-2-brom0.236 0.24434106 -0.0083410675 1,1-Difluoro-1-chloro-2-brom0.236 0.24094115 -0.0049411459 1,1-Difluoro-1-chloroethane -0.079999998 -0.070837997 -0.009162006 1,1-Difluoro-1-chloropropane-0.094999999 -0.074053802 -0.020946199 1,1-Difluoro-2-chloroethane -0.079999998 -0.070837997 -0.009162006 1,1-Difluroethane -0.25 -0.25 -1.1361262E-10 1,2,3,4-Tetrachlorohexafluor-0.029999999 -0.026026512 -0.0039734892 1,2,3,4-tetrahydronaphthalen0.88999999 0.86479354 0.025206462 1,2,3,4-Tetramethylbenzene 0.79400003 0.77099055 0.023009464 1,2,3,5-Tetrachlorobenzene 1.16 1.1238114 0.036188696 1,2,3-Trichlorobenzene 1.03 1.0020727 0.027927261 1,2,3-Trichloropentafluoropr-0.071999997 -0.075973488 0.0039734887 1,2,3-Trimethylbenzene 0.72899997 0.71895522 0.010044757 1,2,4,5-Tetrachlorobenzene 0.94199997 1.1238114 -0.1818113 1,2,4-Trichlorobenzene 0.97000003 0.98440278 -0.014402748 1,2,4-Trifluorobenzene 0.30599999 0.28718016 0.018819835 1,2,4-Trimethylbenzene 0.67699999 0.68079376 -0.003793746 1,2-Dichlorobenzene 0.87199998 0.86543262 0.0065673646 1,2-Dichloroethane 0.41600001 0.43066666 -0.014666667 1,2-dichloroethylene (Cis) 0.43599999 0.43066666 0.0053333333 1,2-dichloroethylene (Trans)0.42500001 0.42329234 0.0017076642 1,2-dichloropropane 0.36899999 0.36899999 -1.6189439E-10 1,2-Dichlorotetrafluoroethan-0.19 -0.18532959 -0.0046704095 1,2-Difluoro-1,1,2-trichloro0.116 0.14441033 -0.028410323 1,2-Difluoro-1,2-dichloroeth0.012 0.036786165 -0.024786165 1,2-Difluorobenzene 0.38999999 0.40244791 -0.012447914 1,2-Difluorotetrachloroethan0.227 0.25203449 -0.025034482 1,2-Dimethylbenzene 0.66000003 0.67216206 -0.012162081 1,3,5-Tri(trifluoromethyl)be-0.29300001 -0.28752154 -0.0054784697 1,3,5-Trichlorobenzene 0.98000002 0.96673274 0.013267244 1,3,5-Trifluorobenzene 0.273 0.26017171 0.012828287 1,3,5-Trimethylbenzene 0.64899999 0.63812655 0.010873427 1,3-Dibromopropane 0.72299999 0.7332716 -0.010271623 1,3-Dichlorobenzene 0.95200002 0.8505311 0.10146891 1,3-Dichloropropan-2-ol 0.546 0.546 -5.6670002E-11 1,3-Diisopropylbenzene 0.60500002 0.60906601 -0.0040660049 1,3-Dimethoxybenzene 0.81599998 0.77748901 0.038511008 1,3-Dimethylbenzene 0.62 0.62949491 -0.0094949072 1,4-Benzoquinone 0.75 0.72738302 0.022617005 1,4-Dibromobutane 0.73299998 0.72497636 0.0080236439 1,4-Dibromooctafluorobutane -0.131 -0.13331497 0.0023149732 1,4-Dichlorobenzene 0.82499999 0.8505311 -0.025531096 1,4-Difluorobenzene 0.384 0.37543947 0.0085605374 1,4-Dimethoxybenzene 0.80599999 0.77748901 0.028511008 1,4-Dimethylbenzene 0.61000001 0.62949491 -0.019494908 1,4-Dioxane 0.329 0.33718634 -0.008186332 1,4-Divinylbenzene 1.084 1.0727199 0.011280103 1,5-Dibromopentane 0.72299999 0.71688688 0.0061131497 1,5-dimethylcyclooctadiene 0.60399997 0.60399997 -4.7835502E-10 1,5-Hexadiene 0.191 0.20296419 -0.011964192 1,6-Dibromohexane 0.71100003 0.70909834 0.0019016776 1,8-Cineole 0.38299999 0.43406525 -0.051065259 1-Bromo-1,1,2,2,3,3,4,4,5,5,-0.727 -0.69879478 -0.02820522 1-Bromo-2,2-difluoropropane 0.132 0.12649029 0.0055097044 1-Bromo-4-chlorobutane 0.57099998 0.56082541 0.010174601 1-Bromoheptafluoropropane -0.36000001 -0.37281018 0.012810172 1-Bromohexane 0.34900001 0.35773197 -0.0087319659 1-Bromononafluorobutane -0.55800003 -0.52749354 -0.030506477 1-Bromooctane 0.33899999 0.34263995 -0.0036399565 1-Bromopentane 0.35600001 0.36533639 -0.0093363803 1-Butanethiol 0.382 0.37850147 0.0034985368 1-Chloro-2,2-difluoropropane-0.092 -0.074053802 -0.017946199 1-chlorobutane 0.20999999 0.20909081 0.00090918492 1-Chloroheptane 0.19400001 0.20710862 -0.013108614 1-Chlorooctane 0.191 0.20653223 -0.015532223 1-Chloropentane 0.208 0.20819622 -0.00019622898 1-Ethyl-2-methylbenzene 0.68000001 0.65526909 0.024730897 1-Ethylnaphthalene 1.3710001 1.3314077 0.039592303 1-Fluoro-1,1-dichloroethane 0.083999999 0.083999999 -1.1283337E-10 1-Fluoro-1,1-dichloropropane0.083999999 0.083999999 -1.6241092E-10 1-Fluoro-2-bromomethane 0.23 0.25385121 -0.023851195 1H-tetrazole 0.58999997 0.59280384 -0.002803816 1-Iodohexane 0.62 0.62226301 -0.0022630128 1-Iodopropane 0.63 0.65095294 -0.020952912 1-Iodopropane 0.634 0.65095294 -0.016952911 1-Methoxynaphthalene 1.41 1.3444334 0.065566517 1-Methylnaphthalene 1.344 1.3116269 0.03237313 1-Nitrobutane 0.227 0.227 -2.0231558E-10 1-Nitropropane 0.242 0.242 -1.6136342E-10 1-octadecanol 0.15000001 0.14831017 0.0016898366 1-Propanethiol 0.38499999 0.38642851 -0.0014285023 2,2,2-Trifluoroethanol 0.015 0.015 -1.1590146E-10 2,2,3,3,3-Pentafluoropropan--0.17399999 -0.13979593 -0.034204073 2,2,3,3,4,4,4-Heptafluorobut-0.29699999 -0.28343552 -0.013564483 2,2,3,3,4,4,5,5,6,6,6-Undeca-0.68199998 -0.66687024 -0.015129775 2,2,3,3,4,4,5,5,6,6,7,7,7-Tr-0.87900001 -0.87849736 -0.00050263334 2,2,3,3,4,4,5,5-Octafluorope-0.34599999 -0.38949922 0.043499209 2,2',3,3'-Tetrachlorobipheny1.92 1.9414461 -0.021446019 2,2,3,3-Tetrafluorobutane -0.39199999 -0.40495637 0.012956382 2,2,3,3-Tetrafluoropropan-1-0.0060000001 -0.039935835 0.045935832 2,2,3,4,4,4-Hexafluorobutan--0.222 -0.19596592 -0.026034079 2,2',3-Trichlorobiphenyl 1.78 1.7674456 0.012554418 2,2,3-Trifluoro-3-chlorobuta-0.19 -0.18405643 -0.0059435721 2,2-Difluorobutane -0.19599999 -0.20166062 0.0056606201 2,2-Difluoropropane -0.2 -0.18850465 -0.011495349 2,2-Dimethylbutanoic acid 0.186 0.18476972 0.0012302839 2,2-Dimethylpentan-3-ol 0.227 0.227 -2.7939356E-10 2,3,4,5,6-Pentafluorotoluene0.16 0.14268294 0.01731706 2,3,4-Trichlorobut-1-ene 0.60699999 0.60699999 -2.0534807E-10 2,3,6-trichlorobiphenyl 1.78 1.7674456 0.012554418 2,3-Dichlorooctafluorobutane-0.50700003 -0.52038157 0.013381556 2,3-Dihydro-1H-indene 0.82999998 0.85321283 -0.023212815 2,4-Dichlorobiphenyl 1.62 1.5994115 0.020588515 2,4-dichlorophenoxyacetic ac1.21 1.2019684 0.0080315238 2,4-Difluoronitrobenzene 0.67699999 0.67699999 -2.7309321E-10 2,4-Dimethylaniline 0.94999999 0.96203965 -0.012039662 2,4-Dimethylpyridine 0.634 0.60470432 0.029295698 2,4-Dinitrophenoxide- 1.35 1.4221561 -0.072156124 2,5-Dihydroxybenzoic acid 1.14 1.1457005 -0.0057004397 2,5-Dinitrophenoxide- 1.41 1.4221561 -0.012156124 2,5-hexanedione 0.25999999 0.28231865 -0.022318648 2,6-Dichlorophenol 0.89999998 0.90466452 -0.0046645333 2,6-Dimethylheptan-4-one 0.050999999 0.066896468 -0.015896471 2,6-Dimethylpyridine 0.60699999 0.59192437 0.015075634 2-Bromo-1,2-dodecandiol 0.70999998 0.70999998 -8.4378371E-10 2-Bromobutane 0.34400001 0.33264974 0.011350269 2-Bromoheptafluoropropane -0.36000001 -0.37281018 0.012810172 2-Bromopropane 0.33199999 0.35456705 -0.022567054 2-Butoxyethanol 0.20100001 0.20497514 -0.0039751502 2-Chloroaniline 1.033 1.033 -2.398366E-10 2-Chlorobenzylchloride 0.93099999 0.9377799 -0.0067798886 2-Chlorobiphenyl 1.49 1.4813428 0.0086571565 2-chlorobutane 0.189 0.13911644 0.049883559 2-Chloroethanol 0.419 0.419 -1.1747087E-10 2-Chloroheptafluoropropane -0.54900002 -0.57335424 0.02435427 2-Chlorophenol 0.85299999 0.85193688 0.0010631015 2-Chlorotoluene 0.76200002 0.73159218 0.030407801 2-Dimethylaminoethanol 0.31999999 0.27393141 0.046068586 2-Ethoxyethanol 0.237 0.22150439 0.015495612 2-Ethoxyethyl acetate 0.098999999 0.070348613 0.028651388 2-Ethylbutyraldehde 0.14300001 0.12484871 0.018151291 2-Ethylhexan-1-ol 0.20900001 0.1943523 0.014647704 2-Ethylnaphthalene 1.331 1.366537 -0.035537008 2-Ethylphenol 0.83099997 0.80110151 0.029898476 2-Fluoropropane 0.029999999 0.029999999 -1.6125175E-10 2-Hydroxybenzamide 1.16 1.1460273 0.013972691 2-Iodobenzoic acid 1.3099999 1.2727202 0.037279837 2-Iodophenol 1.36 1.3757422 -0.015742142 2-iodopropane 0.62 0.65095294 -0.030952912 2-Isopropyl-5-methylphenol a0.82200003 0.78838539 0.033614594 2-Methoxyethanol 0.26899999 0.24115379 0.027846212 2-Methoxyethyl acetate 0.16599999 0.088893332 0.07710667 2-Methoxyphenol 0.83700001 0.89048898 -0.05348897 2-methoxypyrazine 0.73000002 0.75485116 -0.02485114 2-Methyl-2-bromopropane 0.59299999 0.59299999 -1.7524016E-10 2-Methylaniline 0.96600002 0.95396036 0.012039661 2-Methylbut-2-ene 0.15899999 0.14600793 0.01299207 2-Methylbutan-1-ol 0.219 0.22102688 -0.0020268818 2-Methylbutan-2-ol 0.19400001 0.19400001 -1.9738164E-10 2-methylbutanoic acid 0.19 0.14600793 0.043992069 2-Methylimidazole 0.70999998 0.69048601 0.019514002 2-Methylindole 1.2 1.2028594 -0.0028593873 2-Methyloleate 0.15000001 0.17815542 -0.028155418 2-Methylpentan-1-ol 0.211 0.20897312 0.0020268811 2-Methylpentane 0 -0.01312781 0.01312781 2-MethylPiperazine 0.55000001 0.50330937 0.046690635 2-Methylpropan-1-ol 0.21699999 0.21700001 -1.819897E-10 2-Methylpropan-2-ol 0.18000001 0.18000001 -1.8218296E-10 2-Methylpyridine 0.59799999 0.6020472 -0.0040472313 2-Nitroaniline 1.1799999 1.1953174 -0.015317405 2-Nitrophenoxide- 1.165 1.149599 0.015401097 2-Nitro-p-phenylenediamine 1.53 1.5146827 0.015317405 2-Nitropropane 0.21600001 0.21600001 -1.6060123E-10 2-Nitrotoluene 0.866 0.88093698 -0.014936955 2-Nitrotoluene 0.866 0.84867567 0.017324321 2-Propylpyridine 0.60399997 0.62451088 -0.020510884 2-Vinylpyridine 0.847 0.84763515 -0.00063513068 3,3,4,4,5,5,5-Heptafluoropen-0.289 -0.289 -2.9824787E-10 3,3,4,4,5,5,6,6,7,7,8,8,8-Tr-0.81099999 -0.83247703 0.021477053 3,3',4,4'-Tetrachlorobipheny1.84 1.8114053 0.028594704 3,3-Dimethylbutan-2-one 0.106 0.10704045 -0.0010404467 3,3-Dimethylpentane 0 -0.039305076 0.039305076 3,4-Dichlorobiphenyl 1.58 1.6147425 -0.03474246 3,5-Dinitrobenzamide 1.5599999 1.5179428 0.042057171 3-Bromo-1,2-dodecandiol 0.70999998 0.70999998 -0.00000000044019 3-Chloroaniline 1.053 1.0536946 -0.00069462805 3-ChloroBenzoate- 0.99000001 0.97962856 0.010371441 3-Chlorobenzoic acid 0.83999997 0.83516991 0.0048301094 3-Chlorobenzylchloride 0.94400001 0.91561323 0.028386788 3-Chlorobiphenyl 1.45 1.4813428 -0.031342845 3-Chloropropan-1,2-diol 0.53600001 0.52354765 0.012452357 3-Chloropropionitrile 0.38699999 0.36924672 0.017753279 3-Cyclohexene-1-carboxaldehy0.50700003 0.52639556 -0.019395579 3-decanone 0.1 0.099069893 0.00093010638 3-Dimethylamino-1-propylamin0.30000001 0.34646976 -0.046469752 3-Ethylphenol 0.81 0.80935234 0.00064768578 3-Ethyltoluene 0.63 0.63690251 -0.006902494 3-Hydroxy-1,2-dimethyl-1,4-d0.98000002 0.98000002 1.0673812E-09 3-Iodophenol 1.37 1.3913084 -0.021308459 3-Methylaniline 0.94599998 0.941149 0.0048509981 3-Methylbutan-1-ol 0.192 0.20060824 -0.0086082369 3-Methylbutan-2-ol 0.19400001 0.19400001 -1.9738164E-10 3-Methylbutanal 0.14399999 0.14600793 -0.0020079303 3-Methylhexane 0 -0.033617828 0.033617828 3-Methylindole 1.2 1.1747868 0.025213169 3-Methylisoquinoline 1.23 1.2728677 -0.042867668 3-Methylpentane 0 -0.021865042 0.021865042 3-Methylpyridine 0.63099998 0.60732609 0.023673914 3-Nitrophenoxide- 1.2 1.1928821 0.007117976 3-Phenylpropanoic acid 0.75 0.75909168 -0.0090916557 4,4'-diaminodiphenylsulfone 2.21 2.2217724 -0.011772368 4-BromoBenzoate- 1.15 1.1677629 -0.017762931 4-Bromobenzoic acid 1 1.0233042 -0.023304263 4-Bromophenetole 0.96700001 0.91804838 0.048951644 4-ChloroBenzoate- 0.99000001 0.97962856 0.010371441 4-Chlorobenzoic acid 0.83999997 0.83516991 0.0048301094 4-Chlorobenzylchloride 0.92000002 0.91561323 0.0043867887 4-Chlorobiphenyl 1.45 1.5144972 -0.06449718 4-Ethylaniline 0.94199997 0.94800425 -0.0060042469 4-ethylbenzoic acid 0.73000002 0.73865455 -0.0086545432 4-Fluoroaniline 0.75999999 0.81412333 -0.054123342 4-Fluorotoluene 0.48800001 0.50132203 -0.013322048 4-Iodoaniline 1.53 1.5295922 0.00040783521 4-IodoBenzoate- 1.46 1.4641488 -0.0041487883 4-Iodobenzoic acid 1.3099999 1.3160033 -0.0060032844 4-Iodobenzoic acid 1.3099999 1.3196901 -0.0096901199 4-Iodophenol 1.38 1.3913084 -0.01130846 4-Methylbenzylamine 0.829 0.83493042 -0.005930414 4-Methyl-N-butylbenzylamine 0.76999998 0.75597978 0.014020232 4-Methyl-N-ethylbenzylamine 0.79000002 0.76426595 0.025734071 4-Methyl-N-heptylbenzylamine0.74000001 0.75667733 -0.016677348 4-Methyl-N-hexylbenzylamine 0.75 0.75570834 -0.0057083662 4-Methyl-N-methylbenzylamine0.80000001 0.84108537 -0.041085403 4-Methyl-N-pentylbenzylamine0.75999999 0.75547582 0.0045241606 4-Methyl-N-propylbenzylamine0.77999997 0.75722015 0.022779848 4-Methylpentan-2-ol 0.167 0.17149916 -0.0044991616 4-Methylpentan-2-one 0.111 0.12484871 -0.013848709 4-Methylstyrene 0.87099999 0.84885454 0.022145435 4-Nitrophenoxide- 1.22 1.1928821 0.027117977 4-Phenylbutanoic acid 0.75999999 0.74954861 0.010451378 4-tert-Butyltoluene 0.62099999 0.63537306 -0.014373036 4-tert-Pentylphenol 0.81 0.7849763 0.025023703 4-Vinylpyridine 0.82599998 0.83063906 -0.004639077 5,7-Dichloro-8-hydroxyquinol1.5599999 1.5517341 0.0082659638 5,7-Diiodo-8-hydroxyquinolin2.5799999 2.5562913 0.023708675 5-Bromo-1,2-dodecandiol 0.70999998 0.71115535 -0.00115536 5-Chloro-7-Iodo-8-hydroxyqui2.0699999 2.0779665 -0.0079665342 5-Chloro-8-hydroxyquinoline 1.51 1.4996431 0.010356902 5-Ethyl-5-phenylbarbital 1.63 1.63 -5.065266E-10 5-Methylheptan-3-one 0.11 0.083231822 0.026768178 5-Methylhexan-2-one 0.114 0.11779664 -0.0037966357 5-Methylindole 1.2 1.2008585 -0.00085853104 5-Nitro-8-hydroxyquinoline 1.66 1.6584259 0.0015740863 6-Bromo-1,2-dodecandiol 0.70999998 0.71115535 -0.00115536 7-Methylindole 1.2 1.196629 0.0033709726 8-Hydroxyquinoline 1.45 1.4499574 0.000042631091 9-fluorenone 1.6 1.6161056 -0.016105581 a,a-Dichlorotoluene 0.91600001 0.93802929 -0.022029314 aacetylglycine 0.57999998 0.45892704 0.12107298 Acenaphthene 1.604 1.5791403 0.024859698 Acetaldehyde 0.208 0.20804402 -0.0000440191 Acetaldoxime 0.38999999 0.35188031 0.0381197 Acetamide 0.46000001 0.46000001 -1.1687823E-10 acetaminophen 1.0599999 1.1190249 -0.059024841 Acetanilide 0.89999998 0.93794334 -0.037943356 Acetate- 0.0099999998 0.0099999998 -1.1690249E-10 Acetic acid 0.26499999 0.20804402 0.056955982 acetic anhydride 0.17 0.16891456 0.0010854452 acetoacetic acid 0.31999999 0.31273931 0.0072606918 acetochlor 1.16 1.1582496 0.001750345 Acetonitrile 0.237 0.237 -1.1364748E-10 Acetophenone 0.81800002 0.80538934 0.012610632 Acetoxime 0.38999999 0.33141094 0.058589064 Acrolein 0.324 0.33520898 -0.011208974 Adalin 0.86000001 0.85715818 0.0028418358 adenine 1.66 1.6582509 0.0017491288 Allyl acetate 0.199 0.17758705 0.021412948 Allyl alcohol 0.34200001 0.2864733 0.055526707 Allyl bromide 0.49700001 0.5023855 -0.0053854878 Allyl chloride 0.32699999 0.30184138 0.025158608 Allyl ether 0.228 0.19690631 0.031093681 Allyl glycidyl ether 0.31099999 0.27673137 0.034268633 Allyl iodide 0.80000001 0.79877132 0.0012286552 Allyl methacrylate 0.28999999 0.28999999 -1.5740947E-10 Allylamine 0.34999999 0.33141094 0.018589063 alpha-Pinene 0.44600001 0.44632474 -0.00032472677 alpha-Terpinene 0.52600002 0.47602731 0.049972698 a-Methyl-4-isobutylphenylace0.73000002 0.73109412 -0.0010941308 a-Methylstyrene 0.85100001 0.86155313 -0.010553153 amphetamine 0.80000001 0.74480152 0.055198506 Aniline 0.95499998 0.93749297 0.017507032 Anthracene 2.29 2.1487706 0.1412295 anthraquinone 1.41 1.4065641 0.0034358967 Antipyrine 1.3 1.3175797 -0.017579755 Argon 0 -0.011953338 0.011953338 aspirin 0.77999997 0.77999997 -1.9167401E-10 atrazine 1.22 1.2198931 0.00010684898 azithromycin 2.24 2.24 -6.7239325E-10 Azobenzene 1.33 1.33 -6.6455574E-10 b-Chloroethyltosylate 0.80000001 0.80000001 -5.9875449E-10 Benzaldehyde 0.81999999 0.83212662 -0.012126597 benzamide 0.99000001 1.0020415 -0.012041483 Benzene 0.61000001 0.61812776 -0.0081277778 Benzo(a)anthracene 2.9920001 3.0836599 -0.091659799 Benzo(a)pyrene 3.625 3.6542907 -0.029290598 Benzoate- 0.88 0.87223369 0.0077662938 Benzofuran 0.88800001 0.9820565 -0.094056524 Benzoic acid 0.73000002 0.72777504 0.0022249622 Benzonitrile 0.77899998 0.79115176 -0.012151756 Benzyl alcohol 0.80299997 0.80299997 -5.5468641E-10 Benzyl bromide 1.0140001 1.0000396 0.013960434 Benzyl chloride 0.82099998 0.81190521 0.0090948064 Benzyl iodide 1.3609999 1.3609999 -0.000000000554222 Benzylamine 0.829 0.83053792 -0.0015379257 beta-Phenyl ethanol 0.81099999 0.82871091 -0.017710935 beta-Pinene 0.52999997 0.51584643 0.014153582 Biphenyl 1.36 1.4291534 -0.069153436 BPh4- 1.95 1.95 -4.3634962E-10 Br- 0.17 0.17 -7.2913897E-14 Bromine 0.92000002 0.92000002 -1.3201662E-12 Bromobenzene 0.88200003 0.91384113 -0.031841118 Bromoethane 0.366 0.37503642 -0.009036419 Bromopentafluoroethane -0.16 -0.19038032 0.030380316 Bu4N+ -0.1 -0.083026774 -0.016973229 But-1-yne 0.18000001 0.18602255 -0.0060225562 But-2-yne 0.25999999 0.31273931 -0.052739307 Butan-1-ol 0.22400001 0.22825842 -0.0042584129 Butan-2-ol 0.21699999 0.219 -0.0020000003 Butanal 0.18700001 0.17402634 0.012973666 Butane 0 0.017838897 -0.017838897 Butane-1-thiol 0.382 0.37850147 0.0034985368 Butanoic acid 0.20999999 0.17402634 0.035973664 Butanone 0.16599999 0.1652891 0.00071089738 Butyl acetate 0.071000002 0.077102639 -0.006102636 Butyl benzene 0.60000002 0.59923881 0.00076115801 Butylamine 0.22400001 0.21365722 0.010342791 Butyronitrile 0.18000001 0.18001041 -0.000010406594 Caffeine 1.5 1.5 -1.3517631E-10 Camphor 0.5 0.47792909 0.022070901 Caproaldehde 0.16 0.1581483 0.0018516998 carbaryl 1.51 1.5606652 -0.050665308 carbon dioxide 0.15000001 0.15000001 -5.8977573E-11 Carbon disulfide 0.87599999 0.88148057 -0.0054805828 Carprofen 2.29 2.2943702 -0.0043701306 Catechol 0.97000003 0.9923808 -0.022380825 CCl2FOCF2CClF2 0.044 0.044 -1.0869165E-10 CClF2OCCl2CF3 0.044 0.012428049 0.031571951 CClF2OCClFCF3 -0.19400001 -0.20313744 0.0091374461 CClF2OCClHCF3 -0.1 -0.1020228 0.0020228017 CClF2OCF2CCl2F 0.044 0.012428049 0.031571951 CClF2OCF2CClF2 -0.19400001 -0.20313744 0.0091374461 CClF2OCF2CClFH -0.096000001 -0.1020228 0.0060228016 CClF2OCFHCF3 -0.33399999 -0.3175883 -0.016411703 CClF2OCH2CF3 -0.236 -0.21647365 -0.019526348 Cellosolve acetate 0.098999999 0.070348613 0.028651388 CF2HOCBrClCF3 0.092 0.073945113 0.018054886 CF2HOCBrHCF3 -0.048 -0.040505737 -0.0074942643 CF2HOCCl2CF3 -0.096000001 -0.12659898 0.030598981 CF2HOCClFCF3 -0.33399999 -0.34216449 0.0081644766 CF2HOCF2CBrClF 0.092 0.073945113 0.018054886 CF2HOCF2CClF2 -0.33399999 -0.34216449 0.0081644766 CF2HOCF2CF3 -0.57300001 -0.53737819 -0.035621803 CF2HOCF2CFCl2 -0.096000001 -0.12659898 0.030598981 CF2HOCFHCF3 -0.47400001 -0.45661533 -0.017384673 CF2HOCH2CF3 -0.37599999 -0.35550067 -0.020499317 CF3CH2OCF2Cl -0.27000001 -0.21647365 -0.053526349 CF3CH2OCF3 -0.472 -0.47396815 0.001968147 CF3OCFHCF3 -0.57300001 -0.57103187 -0.0019681472 CFH2OCF2CF2H -0.37599999 -0.35848397 -0.017516034 CFH2OCFHCF3 -0.37599999 -0.35848397 -0.017516034 CH2FOCF2CH(CF3)2 -0.76599997 -0.7858184 0.019818427 CH3OCF2CBrFH 0.149 0.1753099 -0.026309893 CH3OCF2CClFH -0.039000001 -0.025234206 -0.013765795 CH3OCF2CF(CF3)2 -0.64999998 -0.64999998 -1.5381574E-10 CH3OCF2CF2CF2CF3 -0.64999998 -0.6900757 0.040075686 CHF2OC(F)(CHF2)CF3 -0.66799998 -0.62526959 -0.04273041 CHF2OCClFCF3 -0.33399999 -0.34216449 0.0081644766 CHF2OCF2CClF2 -0.33399999 -0.34216449 0.0081644766 Chloral formamide 0.85000002 0.85000002 -1.1079504E-10 Chloral hydrate 0.81400001 0.81400001 -1.1741452E-10 Chloralose 1.436 1.438512 -0.0025119712 Chlorine 0.36000001 0.36000001 4.6734838E-13 Chlorobenzene 0.71799999 0.73432946 -0.016329437 Chloroethane 0.227 0.16748151 0.059518483 Chloropentafluoroethane -0.36000001 -0.39793521 0.03793522 Chloropicrin 0.461 0.461 -5.6936122E-11 chloroquine 1.85 1.8289398 0.021060148 chlorothalonil 1.5599999 1.5539241 0.0060758777 chlorothiazide 2.1800001 2.1800001 -4.7853899E-10 chlorotoluron 1.11 1.1859647 -0.075964652 chlorpropamide 1.34 1.34 -7.786547E-10 chlorpropham 0.94999999 0.96959788 -0.019597884 chlorpyrifos 1.59 1.6068413 -0.016841372 chlorsulfuron 2.3 2.3 -5.6227112E-10 Chlorthal-dimethyl 1.39 1.3721505 0.017849443 cholesterol 1.35 1.3531903 -0.0031903116 Chrysene 3.027 2.8997009 0.12729907 cinnamaldehyde 0.97000003 0.9629854 0.0070145912 cinnamyl acetate 0.99000001 0.99000001 -3.4584535E-10 cinnamyl alcohol 1.09 1.1146246 -0.024624603 cinnoline 1.28 1.2867619 -0.006761896 ciprofloxacin 2.2 2.2 -8.9888141E-10 cis-1,2-Dichloroethene 0.44 0.43066666 0.009333333 cis-1,2-Dichlorohexafluorocy-0.033 -0.055716269 0.022716269 cis-But-2-ene 0.14 0.1652891 -0.025289103 cis-Cyclooctene 0.46000001 0.42789158 0.032108415 cis-Penta-1,3-diene 0.34999999 0.3519074 -0.001907405 citric acid 0.81 0.81 -2.9604774E-10 citronellal 0.28999999 0.31706023 -0.027060222 Cl- 0.1 0.1 2.7755576E-17 clarithromycin 2.72 2.7193544 0.00064552884 ClO4- -0.16 -0.16 -1.3305745E-12 clomipramine 1.98 1.9840779 -0.0040779305 clonazepam 2.46 2.408293 0.051706992 clonidine 1.6 1.5893383 0.010661667 CN- 0.07 0.07 -6.0955532E-11 Codeine 1.78 1.7753164 0.0046836562 cortisone 1.96 1.96 -7.0406903E-10 coumaphos 1.6 1.6 -5.5129856E-10 Coumarin 1.23 1.243984 -0.013983927 Crotonaldehyde 0.38699999 0.37417132 0.01282869 Crotyl alcohol 0.34999999 0.35883144 -0.0088314423 Cs+ 0.1 0.1 2.7755576E-17 Cumene 0.602 0.60618657 -0.0041865874 Cyanamide 0.44999999 0.44999999 -5.7445604E-11 cyclododecane 0.56 0.55878335 0.0012166203 cyclododecanol 0.68000001 0.64692342 0.033076596 Cycloheptane 0.34999999 0.35855848 -0.0085584698 Cyclohexane 0.31 0.33895588 -0.028955875 Cyclohexane carboxaldehyde 0.37900001 0.41555154 -0.03655155 Cyclohexanol 0.46000001 0.44924489 0.010755103 Cyclohexanone 0.403 0.37738326 0.025616724 Cyclohexylamine 0.32600001 0.32535446 0.0006455296 Cyclooctane 0.41299999 0.38406232 0.028937694 Cyclopentane 0.25999999 0.32447168 -0.064471669 Cyclopentanol 0.42699999 0.43471512 -0.0077151097 Cyclopentanone 0.373 0.37219688 0.00080312532 Cyclopropane 0.41 0.30593523 0.10406476 cymoxanil 0.94999999 0.949682 0.0003180232 cypermethrin 2.05 2.05 -5.449694E-10 cytosine 1.3 1.3017491 -0.0017491289 d-3-Carene 0.51099998 0.52370352 -0.012703535 daunorubicin 3.47 3.4712911 -0.0012910607 DDT 1.8099999 1.8099999 -3.6355918E-10 Deca-1,9-diene 0.184 0.21006888 -0.026068889 Decachlorobiphenyl 3.625 3.6319928 -0.0069927205 decalin 0.50999999 0.51791614 -0.0079161311 decan-1,10-diol 0.37 0.38987491 -0.019874906 Decan-1-ol 0.191 0.18312368 0.0078763189 decanal 0.13 0.12668224 0.0033177636 Decyl acetate 0.033 0.038596001 -0.0055960012 Decyl acetate 0.041000001 0.038596001 0.0024039987 Decylbenzene 0.579 0.55436897 0.024631022 Delavirdine 3.22 3.22 -4.5508353E-10 delta-3-Carene 0.51099998 0.52370352 -0.012703535 Desflurane -0.47 -0.45661533 -0.013384673 desipramine 1.62 1.5910296 0.028970316 desmetryn 1.5 1.5083897 -0.0083897645 dextromethorphan 1.46 1.4538873 0.0061127157 diallate 1 1.0012234 -0.0012233998 Diallylamine 0.329 0.34147906 -0.012479056 Diallylbarbital 1.29 1.2712232 0.018776869 diazepam 2.0799999 2.1189117 -0.038911674 Dibenzofuran 1.4069999 1.4006133 0.0063867397 Dibromodifluoromethane 0.27200001 0.27200001 -5.8840544E-11 Dibromomethane 0.71399999 0.69950145 0.014498566 Dibutyl ether 0 -0.0083073452 0.0083073452 Dibutylamine 0.107 0.13663362 -0.029633621 Dichlorodifluoromethane 0.039999999 0.075000003 -0.035 Dichloromethane 0.38699999 0.38699999 -5.7019556E-11 Dichlorotoluenes (3,4) 0.89999998 0.88255793 0.017442061 Diethyl tartrate 0.27700001 0.26937035 0.0076296674 Diethylamine 0.154 0.16402662 -0.010026613 Diethylaminoproprionitrile 0.26699999 0.31552717 -0.048527177 Diethylether 0.041000001 0.019822104 0.021177897 Diethylsulfide 0.373 0.373 -1.0709716E-10 Difluorochloromethane 0 5.7801763E-11 -5.7801763E-11 Difluorodibromomethane 0.27200001 0.27200001 -5.8840544E-11 Difluoromethane -0.31999999 -0.31999999 -5.7879701E-11 Diiodomethane 1.2 1.2 -6.0268901E-11 Diisopropyl ether -0.059999999 -0.0084294956 -0.051570505 Diisopropylamine 0.052999999 0.12740602 -0.074406013 Dimethylamine 0.189 0.19148906 -0.0024890567 Dimethylethylamine 0.093999997 0.093999997 -1.0511784E-10 Dimethylisopropylamine 0.107 0.14539839 -0.038398385 Dimethylphthalate 0.77999997 0.78936315 -0.0093631316 Dimethylsulfide 0.40400001 0.40400001 -5.7785832E-11 Dimethylsulfoxide 0.52200001 0.52200001 -6.1913918E-11 Di-n-propyl disulfide 0.653 0.64723825 0.0057617207 Diphenyl ether 1.22 1.233232 -0.013232077 Diphenylamine 1.47 1.4275532 0.042446803 Dipropylamine 0.124 0.14488047 -0.020880474 Dodecan-1,12-diol 0.36000001 0.37469083 -0.014690819 Dodecan-1-ol 0.175 0.16793959 0.0070604058 Dodecyl acetate 0.037999999 0.02562128 0.01237872 dopamine 1.21 1.1845936 0.025406443 Enflurane -0.23999999 -0.24104983 0.0010498324 erythromycin 2.9000001 2.9000001 -8.055987E-10 estradiol 1.8 1.8016367 -0.0016366674 Et4N+ -0.51999998 -0.51999998 -2.1562874E-10 Ethan-1,2-diol 0.40400001 0.40400001 -1.1764018E-10 Ethane 0 0.059857357 -0.059857357 Ethanol 0.24600001 0.24600001 -1.176248E-10 Ethene 0.11 0.11 -1.1392341E-10 ethirimol 1.11 1.11 -5.8495808E-10 Ethyl 2-methylacetoacetate 0.156 0.19429192 -0.038291916 Ethyl acetate 0.106 0.094368331 0.011631671 Ethyl acetoacetate 0.208 0.2124684 -0.0044684061 Ethyl acrylate 0.212 0.23346516 -0.021465162 Ethyl benzene 0.61299998 0.6282708 -0.015270828 Ethyl butanoate 0.068000004 0.074491888 -0.0064918869 Ethyl butyl ether 0.013 0.0032928656 0.0097071342 Ethyl formate 0.146 0.18728994 -0.041289937 Ethyl isobutanoate 0.034000002 0.067838468 -0.033838466 Ethyl nitrate 0.222 0.24600001 -0.024 Ethyl pentanoate 0.048999999 0.067875288 -0.018875292 Ethyl propanoate 0.086999997 0.086383186 0.00061681663 Ethyl trimethylacetate -0.0099999998 0.0054554124 -0.015455413 Ethyl urethane 0.236 0.2306712 0.0053287968 Ethylamine 0.236 0.20369364 0.032306358 Ethylbenzene 0.61299998 0.6282708 -0.015270828 Ethylene glycol 0.40400001 0.40400001 -1.1764018E-10 Ethylidene norbornene 0.58600003 0.58600003 -5.6966576E-10 Ethylthiol 0.39199999 0.39199999 -1.1478757E-10 Ethyne 0.19 0.19 -1.1365014E-10 Eugenol 0.94599998 0.92073351 0.02526648 F- -0.050000001 -0.011953338 -0.038046662 Farnesol 0.75999999 0.76536292 -0.0053629102 Felbamate 1.1900001 1.195935 -0.0059350641 Felodipine 1.75 1.7610948 -0.011094782 Fenchlorphos 1.55 1.5411901 0.0088098468 Fenoterol 2.0899999 2.0925119 -0.0025119707 Fentanyl 1.83 1.8249424 0.0050576553 Fluconazole 2.28 2.28 -3.2825787E-10 Fluoranthene 2.3770001 2.4650185 -0.088018477 Fluorene 1.5880001 1.5882835 -0.00028352469 Fluorobenzene 0.47999999 0.49475816 -0.014758151 Fluorochlorobromomethane 0.33399999 0.35702038 -0.023020366 Fluorodichloromethane 0.11 0.075000003 0.035 Fluoroethane 0.052000001 0.052000001 -1.1322811E-10 Fluoromethane 0.07 0.07 -5.9881003E-11 fluoxetine 1.23 1.2178849 0.012115085 fluphenazine 2.1600001 2.1556797 0.0043203221 flurazepam 2.04 2.0222893 0.017710607 Flurbiprofen 1.4400001 1.4846501 -0.044650096 flusilazole 1.48 1.48 -4.6876147E-10 Formaldehyde 0.22 0.22 -5.8889088E-11 Formic acid 0.34299999 0.34299999 -6.1459005E-11 fructose 1.42 1.4182509 0.0017491282 Fumaric acid 0.70999998 0.73109818 -0.021098159 Furalaxyl 1.49 1.49 -7.9969431E-10 Furfural 0.69 0.71085042 -0.020850398 Furfuryl alcohol 0.55400002 0.5331496 0.020850398 galactose 1.34 1.34 -3.6593062E-10 Galantamine 1.89 1.89 -8.0940254E-10 Galaxolide 1.09 1.09 -1.1289103E-10 Gallic acid 1.29 1.2915128 -0.0015128099 gamma-Terpinene 0.49700001 0.43976209 0.057237919 Ganciclovir 2.52 2.52 -1.2836221E-10 Gardenol 0.69 0.69760531 -0.0076053198 g-Butyrolactone 0.366 0.38070881 -0.014708819 Gemfibrozil 0.81 0.8112303 -0.0012302845 Genistein 2.3599999 2.3599999 -3.8529224E-10 Geraniol 0.51300001 0.50763708 0.0053629098 Geranyl acetate 0.37 0.35930219 0.010697813 Geranyl acetone 0.43000001 0.42319843 0.0068015736 glucose 1.34 1.34 -3.6593062E-10 glycine 0.51999998 0.51999998 -1.1688051E-10 guanine 1.8 1.7982509 0.0017491287 Halothane 0.102 0.13125771 -0.02925772 Helium 0 -0.011953338 0.011953338 Heptan-1-ol 0.211 0.20579614 0.0052038641 Heptan-2-ol 0.19 0.18367188 0.0063281166 Heptan-2-one 0.123 0.1366532 -0.013653203 Heptan-4-ol 0.18000001 0.17834048 0.0016595197 Heptan-4-one 0.11 0.11777809 -0.0077780914 Heptanal 0.14 0.15045938 -0.010459375 Heptane 0 -0.00095508865 0.00095508865 Heptyl acetate 0.050000001 0.057954408 -0.0079544075 Heptyl benzene 0.57700002 0.57267529 0.0043246984 Heptyl methacrylate 0.44499999 0.43769613 0.0073038628 Heptylamine 0.197 0.19174728 0.0052527259 hex-1-ene 0.078000002 0.1046649 -0.026664902 Hex-1-yne 0.16599999 0.16433913 0.0016608728 Hex-3-yne 0.22 0.26851249 -0.048512477 Hexa-1,5-diene 0.191 0.20296419 -0.011964192 Hexachlorobenzene 1.49 1.4711899 0.01881016 Hexachlorobutadiene 1.0190001 1.0404046 -0.021404561 Hexafluorobenzene 0.088 0.1007248 -0.012724804 Hexafluoropropan-2-ol -0.23999999 -0.23999999 -1.8435034E-10 hexamethylene diisocyanate 0.34 0.29108632 0.048913691 Hexan-1-ol 0.20999999 0.21311684 -0.0031168344 Hexan-2-ol 0.19 0.19099258 -0.00099258183 Hexan-2-one 0.14 0.14434212 -0.004342129 Hexan-3-ol 0.2 0.19849636 0.0015036485 Hexan-3-one 0.14 0.13053596 0.0094640423 Hexanal 0.146 0.1581483 -0.0121483 Hexane 0 0.0063656098 -0.0063656098 Hexane-1-thiol 0.361 0.3633599 -0.0023598848 Hexanenitrile 0.16599999 0.16376415 0.0022358545 Hexanoic acid 0.17399999 0.1581483 0.015851699 Hexyl acetate 0.056000002 0.06417042 -0.0081704231 Hexyl benzene 0.59100002 0.58110893 0.0098910658 Hexyl isocyanate 0.17399999 0.14891008 0.025089927 Hexylamine 0.197 0.19888386 -0.0018838587 Hydroquinone 1.063 0.98029077 0.082709253 hydroxyacetone 0.36000001 0.36000001 -1.6809704E-10 Hydroxyzine 2 2.0184135 -0.0184136 I- 0.38 0.38 1.1812773E-13 Ibuprofen 0.73000002 0.73109412 -0.0010941308 Imidacloprid 1.6900001 1.7129288 -0.022928776 Imidazole 0.46799999 0.50059122 -0.032591224 Imipramine 1.48 1.5041553 -0.024155263 Indene 1 0.99437845 0.0056215809 Indigo 2.52 2.5263927 -0.0063927509 Indinavir 3.5 3.5 -5.0432458E-10 Indole 1.2 1.1927792 0.007220793 Indole-3-acetic acid 1.41 1.4185721 -0.0085721053 Indoline 1.08 1.081555 -0.0015550512 Indomethacin 2.2360001 2.2360001 -9.2833563E-10 Indoprofen 1.92 1.9202193 -0.00021927255 Iodine 1.4 1.4 -1.8127722E-12 Iodoacetic acid 0.81 0.81960893 -0.0096089374 Iodoethane 0.63999999 0.6714223 -0.031422276 Iodoethane 0.63999999 0.6714223 -0.031422276 Iodomethane 0.676 0.68052411 -0.0045241164 iso-Butanol 0.21699999 0.21700001 -1.819897E-10 Isobutyl acetate 0.052000001 0.056643043 -0.004643044 Isobutyl formate 0.094999999 0.14600793 -0.05100793 Isobutylamine 0.198 0.16412722 0.033872783 Isobutylbenzene 0.57999998 0.58297282 -0.0029728373 Isobutyraldehyde 0.14399999 0.16737291 -0.023372913 Isobutyronitrile 0.142 0.142 -1.8302226E-10 iso-Myristyl alcohol 0.155 0.13995679 0.015043207 Isopentyl acetate 0.050999999 0.050557144 0.00044285701 Isophorone 0.51099998 0.47953174 0.031468261 Isopropyl acetate 0.055 0.075187758 -0.020187762 iso-Propyl iso-stearate -0.02 -0.017561553 -0.0024384467 Isopropyl-4-methylbenzene 0.60699999 0.61555469 -0.0085547082 Isopropylamine 0.18099999 0.12740602 0.053593989 Isopropylbenzene 0.602 0.60618657 -0.0041865874 iso-Stearic acid 0.015 0.068850033 -0.053850036 iso-Stearyl alcohol 0.14 0.12823731 0.011762698 K+ 0 -0.011953338 0.011953338 ketoconazole 3.1400001 3.1400001 -1.2242785E-09 Ketoprofen 1.65 1.5940477 0.055952296 Krypton 0 -0.011953338 0.011953338 Lamivudine 2.25 2.248251 0.0017491287 Lamotrigine 2.27 2.2723851 -0.0023851756 Lansoprazole 2.3 2.3 -5.2905591E-10 Li+ -0.02 -0.011953338 -0.0080466624 lidocaine 1.11 1.1142744 -0.0042743874 limonene 0.5 0.49200001 0.0079999994 Linalool 0.398 0.398 -4.9857146E-10 lindane 1.45 1.45 -3.8071346E-10 linoleic acid 0.41 0.37222901 0.037770983 linuron 1.46 1.46 -5.5082183E-10 lovastatin 1.29 1.3248165 -0.034816481 malathion 0.69 0.64156586 0.048434146 malic acid 0.61000001 0.61000001 -2.543723E-10 m-Cresol 0.82200003 0.80268121 0.019318817 MDMA 0.92000002 0.95070481 -0.030704813 Me4N+ -0.2 -0.2 -1.3508086E-10 melatonin 1.6 1.621574 -0.021574 Menthol 0.40000001 0.40000001 -5.4695498E-10 Mesityl oxide 0.412 0.40243918 0.0095608355 metalaxyl 1.0599999 1.0710799 -0.011079844 metformin 1.13 1.1265018 0.0034982576 methacrylic acid 0.34999999 0.31672996 0.033270027 methadone 1.46 1.4599469 0.000053077743 methamphetamine 0.75 0.72828203 0.021717969 Methane 0 5.8793984E-11 -5.8793984E-11 methanesulfonic acid 0.28999999 0.32657295 -0.036572944 Methanol 0.278 0.278 -5.9041383E-11 methicillin 2.53 2.53 -1.0830821E-09 methotrexate 3.7 3.6993639 0.0006360464 methoxychlor 1.59 1.5867743 0.0032256404 Methoxyethyl acrylate 0.249 0.22835839 0.020641612 Methoxyflurane 0.109 0.109 -1.1061389E-10 Methyl acetate 0.142 0.18728994 -0.045289937 Methyl benzoate 0.73299998 0.75680262 -0.023802616 Methyl cinnamate 0.94 0.89245296 0.047547054 Methyl crotonate 0.28400001 0.30142948 -0.01742948 Methyl cyanoacetate 0.29100001 0.26771477 0.023285238 Methyl dodecanoate 0.039999999 0.044279736 -0.0042797346 Methyl formate 0.192 0.19583943 -0.0038394351 Methyl hexafluoroisopropyl e-0.40000001 -0.40000001 -1.6546842E-10 Methyl isocyanate 0.26199999 0.26199999 -5.6773308E-11 Methyl isothiocyanate 0.66000003 0.66000003 -5.643841E-11 Methyl methacrylate 0.25 0.28002074 -0.03002074 Methyl propanoate 0.12800001 0.11428048 0.013719516 Methyl tert-butylether 0.024 0.0010097629 0.022990238 Methyl trimethylacetate 0.048999999 0.031879801 0.017120197 Methyl-9,12-octadecadienoate0.30000001 0.32945117 -0.029451167 Methylacetyl urea 0.52999997 0.60313153 -0.073131531 Methylamine 0.25 0.21242726 0.037572745 Methylcyclohexane 0.23999999 0.24787782 -0.0078778239 Methylcyclopentane 0.22499999 0.2303773 -0.005377301 Methylisobutylketone 0.111 0.12484871 -0.013848709 Methylphenylether 0.708 0.71765828 -0.0096582742 Methylurethane 0.26300001 0.24976826 0.013231738 Methylvinylketone 0.29100001 0.31273931 -0.021739308 metolachlor 1.11 1.1120772 -0.0020772682 mevinphos 0.28999999 0.26550859 0.024491394 Morphine 2.1199999 2.1000323 0.019967634 m-Phenylenediamine 1.28 1.2568581 0.02314184 m-Xylene 0.62300003 0.62949491 -0.0064949077 N,N-Diethyl-3-methylbenzamid0.95999998 0.91482985 0.045170151 N,N-Diethylaniline 0.95300001 0.82373357 0.12926641 N,N-Dimethylacetamide 0.36300001 0.31147683 0.051523183 N,N-Dimethylaniline 0.95700002 0.95700002 -5.2162563E-10 N3- 0.16 0.17992747 -0.019927468 Na+ -0.02 -0.011953338 -0.0080466624 Naphthalene 1.34 1.3138714 0.026128599 Naproxen 1.51 1.5476382 -0.03763815 n-Butyl acetate 0.071000002 0.077102639 -0.006102636 n-Butyl pentanoate 0.033 0.057011537 -0.024011537 n-Eicosane 0 -0.04390322 0.04390322 Neon 0 -0.011953338 0.011953338 N-Ethylimidazole 0.477 0.4912017 -0.014201701 N-EthylTriazole 0.50099999 0.50487071 -0.003870724 N-Ethylurethane 0.236 0.2306712 0.0053287968 NH4+ 0.059999999 0.059999999 -1.8411384E-12 Nicotine 0.86500001 0.89002842 -0.025028447 Nicotinic acid 0.88 0.88 -3.7256775E-10 Nifedipine 1.5 1.5011988 -0.0011987168 Nifuroxime 1.13 1.13 -2.7913871E-10 Nimetazepam 2.23 2.2769773 -0.046977248 Nimodipine 1.6 1.601047 -0.0010470399 N-Isobutylurethane 0.20200001 0.19478706 0.0072129443 N-Isopentylurethane 0.19499999 0.18962172 0.0053782761 Nitrobenzene 0.829 0.89068502 -0.061685 Nitroethane 0.27000001 0.24600001 0.024 Nitrofurantoin 2.3 2.3 -2.7692204E-10 Nitrofurazone 1.65 1.65 -2.8079894E-10 nitrogen 0 1.1083912E-12 -1.1083912E-12 Nitroglycerin 0.58999997 0.58999997 -0.000000000172933 Nitromethane 0.31299999 0.36098215 -0.047982141 Nitrous oxide 0.07 0.07 -1.2720935E-12 Nizatidine 1.8200001 1.82515 -0.0051500215 N-Methylaniline 0.94800001 0.93961024 0.0083897635 N-methylbenzamide 0.94999999 0.95483601 -0.0048360098 N-Methylimidazole 0.58999997 0.55562395 0.034376021 N-Methylindole 1.21 1.1642979 0.04570204 N-MethylPiperazine 0.47 0.51484805 -0.044848066 N-Methylpyrrolidinone 0.56400001 0.48003942 0.08396057 N-Nitrosopyrrolidine 0.56999999 0.56999999 -2.8399139E-10 NO3- 0.17 0.17659746 -0.0065974584 n-octadecane 0 -0.058441062 0.058441062 Nonan-1-ol 0.193 0.19082558 0.0021744238 Nonan-2-one 0.119 0.12094619 -0.0019461879 Nonan-5-one 0.103 0.10207108 0.00092892372 Nonane 0 -0.015925648 0.015925648 N-Phenylurethane 0.93699998 0.85861063 0.078389354 n-Propyl acetate 0.092 0.083924994 0.0080750082 N-Propylurethane 0.22499999 0.22114843 0.0038515648 o-Cresol 0.83999997 0.83999997 -2.6465763E-09 Oct-1-ene 0.093999997 0.099215582 -0.005215581 Oct-1-yne 0.155 0.14814244 0.0068575651 octadecanoic acid 0.02 0.088922895 -0.0689229 Octafluorocyclobutane -0.50999999 -0.47592559 -0.034074403 Octafluoropropane -0.75 -0.7755124 0.025512395 Octan-1-ol 0.199 0.19839305 0.00060694764 Octan-2-ol 0.16 0.1762688 -0.016268799 Octan-2-one 0.108 0.12888189 -0.020881891 Octan-4-one 0.11 0.11000678 -0.0000067800079 Octanal 0.16 0.14268807 0.017311936 Octane 0 -0.0083581721 0.0083581721 Octanoic acid 0.15000001 0.14268807 0.0073119369 Octyl acetate 0.028999999 0.051656008 -0.022656007 Octyl amine 0.18700001 0.18452831 0.0024716957 Octyl benzene 0.579 0.56512386 0.013876144 Odansetron 2.6400001 2.6400001 -1.1293424E-09 oleic acid 0.25 0.23057596 0.019424044 oleyl alcohol 0.28999999 0.28996322 0.000036777834 o-Toluene isocyanate 0.77999997 0.85408288 -0.074082859 oxalic acid 0.40000001 0.35623068 0.043769319 Oxazepam 2.3499999 2.3499999 -2.1549962E-10 oxygen 0 -0.011953338 0.011953338 o-Xylene 0.59899998 0.67216206 -0.073162079 Paraldehyde 0.13600001 0.12944642 0.0065535805 parathion 1.33 1.3102367 0.019763352 p-Cresol 0.81999999 0.80268121 0.017318817 p-Cymene 0.60699999 0.61555469 -0.0085547082 Pent-1-yne 0.17 0.17249589 -0.0024958828 Penta-1,4-diene 0.185 0.20111004 -0.016110031 Pentachlorobenzene 1.33 1.2919637 0.038036332 pentaethylene glycol 0.37 0.36217433 0.0078256531 Pentafluorobenzene 0.15000001 0.14982283 0.00017716488 Pentafluoroethane -0.50999999 -0.50555938 -0.0044406233 Pentan-1-ol 0.219 0.22053714 -0.0015371348 Pentan-2-ol 0.2 0.19841288 0.0015871178 Pentan-2-one 0.14300001 0.15213066 -0.0091306567 Pentan-3-ol 0.21799999 0.21875182 -0.00075182476 Pentan-3-one 0.154 0.14339343 0.010606575 Pentanal 0.163 0.16593683 -0.0029368282 Pentanamide 0.44 0.43027857 0.0097214384 Pentane 0 0.01378591 -0.01378591 Pentane-1-thiol 0.36899999 0.3707802 -0.0017801853 Pentyl acetate 0.067000002 0.070486039 -0.003486041 Pentylamine 0.211 0.20612004 0.0048799547 Pentylbenzene 0.59399998 0.59006298 0.003937033 pentylenetetrazole 0.89999998 0.89719617 0.0028038158 permethrin 2.05 2.0525119 -0.0025119714 Perylene 3.256 3.2311177 0.024882277 p-Ethoxyacetanilide 0.94 0.94509643 -0.0050964132 p-Ethyltoluene 0.63 0.63690251 -0.006902494 Ph4As+ 2.22 2.22 -0.000000001459695 Ph4P+ 2.22 2.22 -0.000000001459695 phenacetin 0.94 0.94509643 -0.0050964132 Phenanthrene 2.0550001 2.0790954 -0.024095412 Phenetazine 2.05 2.037039 0.012960967 Phenol 0.80500001 0.79920924 0.0057907365 Phenoxide- 0.95499998 0.9203248 0.034675196 Phenyl isocyanate 0.787 0.83206022 -0.045060217 Phenylacetic acid 0.73000002 0.76850027 -0.038500268 Phenylthiourea 1.25 1.25 -5.604992E-10 Phenylurea 1.11 1.1010609 0.0089391908 Phthalide 0.94999999 0.89472103 0.05527899 Picrate- 1.58 1.58 -3.5185277E-10 Pinacol 0.36000001 0.36000001 -2.6287406E-10 Piperazine 0.56999999 0.59741205 -0.027412063 Piperidine 0.42199999 0.45059496 -0.028594961 Piperonal 1.13 1.0860946 0.043905381 Pirprofen 1.48 1.48 -7.0812711E-10 p-Methoxyacetanilide 0.97000003 0.99832642 -0.028326413 Pr4N+ -0.07 -0.090916291 0.020916292 progesterone 1.45 1.463243 -0.01324298 promazine 2.05 2.0672812 -0.017281292 Propan-1-ol 0.236 0.236 -1.8254884E-10 Propan-2-ol 0.212 0.212 -1.6866103E-10 Propanal 0.19599999 0.18739054 0.0086094597 Propane 0 0.039572109 -0.039572109 Propane-1-thiol 0.38499999 0.38642851 -0.0014285023 Propanoic acid 0.233 0.18739054 0.045609459 Propanone 0.17900001 0.18739054 -0.0083905403 propiconazole 2.0599999 2.0599999 -6.6997119E-10 Propionitrile 0.162 0.162 -1.8198443E-10 Propyl acetate 0.092 0.083924994 0.0080750082 Propyl ether 0.0080000004 0.00030773599 0.0076922639 Propyl formate 0.132 0.17611015 -0.044110145 Propylamine 0.22499999 0.1835925 0.041407496 Propylbenzene 0.60399997 0.60841364 -0.0044136476 Propyne 0.19 0.19 -1.5707652E-10 prosulfuron 1.4299999 1.4299999 -4.5300097E-10 p-Toluene isocyanate 0.77999997 0.83571625 -0.055716254 Pyrazine 0.61199999 0.61334229 -0.0013423086 Pyrene 2.8080001 2.7739077 0.03409243 Pyridazine 0.704 0.68510956 0.018890437 Pyridine 0.61299998 0.61009127 0.0029087327 Pyridinecarboxaldehyde 0.81699997 0.83990306 -0.022903064 Pyrimidine 0.61199999 0.6134429 -0.0014429127 Pyrrole 0.61299998 0.58099985 0.032000147 pyrrolidine 0.38600001 0.43453598 -0.048535988 Pyrrolidinone 0.58600003 0.52235508 0.063644916 quinazoline 1.35 1.2954692 0.054530863 quinine 2.47 2.4674881 0.0025119698 Quinoline 1.268 1.2997228 -0.031722788 quinoxaline 1.27 1.2979498 -0.027949834 Quinuclidine 0.69 0.63302124 0.056978766 R-(-)-Butan-2-ol 0.22 0.219 0.0009999997 R-(-)-Heptan-2-ol 0.19 0.18367188 0.0063281166 R-(-)-Hexan-2-ol 0.19 0.19099258 -0.00099258183 R-(-)-Pentan-2-ol 0.2 0.19841288 0.0015871178 racemic-1,2-Dichlorohexafluo-0.033 -0.055716269 0.022716269 Rb+ 0.02 0.016172292 0.0038277081 Reserpine 3.0999999 3.0999999 9.7785158E-10 Resorcinol 0.98000002 0.98029077 -0.00029074948 Resveratrol 1.97 1.9994866 -0.02948653 riboflavin 3.6099999 3.6099999 -1.1471082E-09 Rifampin 4.5599999 4.5599999 -8.7842889E-10 Risperidone 2.8299999 2.8299999 -8.2829654E-10 Ritanserin 2.99 2.991749 -0.0017491296 Rivastigmine 0.95999998 0.98163426 -0.021634264 Rizatriptan 2.1300001 2.1306784 -0.00067839719 Rofecoxib 1.66 1.66 -1.0238241E-09 Rolipram 1.53 1.5535082 -0.023508208 Ropindole 1.34 1.3694781 -0.029478161 Ropivacaine 1.3200001 1.3200001 -3.6220293E-10 S-(+)-Butan-2-ol 0.22 0.219 0.0009999997 S-(+)-Heptan-2-ol 0.19 0.18367188 0.0063281166 S-(+)-Hexan-2-ol 0.19 0.19099258 -0.00099258183 S-(+)-Pentan-2-ol 0.2 0.19841288 0.0015871178 Saccharin 1.36 1.3451627 0.014837292 SCN- 0.40000001 0.38007253 0.019927468 sec-Butyl acetate 0.044 0.054559235 -0.010559234 sec-Butylamine 0.17 0.16204341 0.0079565933 sec-Butylbenzene 0.60299999 0.61986196 -0.016861936 serotonin 1.79 1.79 -4.7608473E-10 Sevoflurane -0.465 -0.48021364 0.015213639 simazine 1.25 1.2302217 0.019778224 simvastatin 1.35 1.316873 0.033127073 Sparteine 1.2 1.1933992 0.006600793 streptomycin 4.0999999 4.1017489 -0.0017491293 Strychnine 2.9400001 2.945504 -0.0055038529 Styrene 0.84899998 0.84059113 0.0084088733 Succinamide 0.85000002 0.85486072 -0.0048607197 sucrose 2.3199999 2.3199999 -3.877787E-10 Sulfonal 0.31999999 0.30649534 0.013504663 sulfotep 0.56999999 0.5897541 -0.019754127 sulfur dioxide 0.37 0.37 -9.5173869E-13 sulindac 2.28 2.3003011 -0.020301031 sulpiride 1.88 1.8820698 -0.0020698251 sultopride 1.85 1.8469989 0.0030010357 sumatriptan 1.87 1.8828087 -0.012808672 Suprofen 1.51 1.50485 0.0051500206 tebuconazole 1.54 1.5383352 0.0016647854 tert-Butyl acetate 0.025 0.056643043 -0.031643044 tert-Butyl alcohol 0.18000001 0.18000001 -1.8218296E-10 tert-Butylamine 0.121 0.16412722 -0.043127216 tert-Butylbenzene 0.61900002 0.62526846 -0.0062684598 testosterone 1.54 1.54 -6.5760997E-10 Tetrachloroethylene 0.639 0.63854063 0.00045934759 Tetrachloromethane 0.458 0.47196496 -0.01396495 tetracycline 3.5 3.5006456 -0.00064553064 tetraethylene glycol 0.38 0.37956595 0.00043403212 Tetrafluoromethane -0.57999998 -0.57999998 -6.1093908E-11 Tetrahydrofuran 0.289 0.29993555 -0.010935544 Tetrahydropyran 0.27500001 0.31132284 -0.036322825 thiabendazole 2.22 2.2136073 0.0063927504 thiazole 0.70999998 0.68132687 0.028673153 thiophene 0.69 0.77686077 -0.086860768 Thiophenol 1 0.96249187 0.037508119 thujane 0.30000001 0.3223519 -0.0223519 thymine 0.80000001 0.80150908 -0.0015091114 Toluene 0.60100001 0.62159967 -0.020599697 Toluene-2,4-diisocyanate 1.09 1.0678312 0.022168811 Toluene-2,6-diisocyanate 1.09 1.0861979 0.003802201 trans,trans-Hexa-2,4-diene 0.40000001 0.39137647 0.0086235208 trans-1,2-Dichloroethene 0.43000001 0.42329234 0.0067076641 trans-1,2-Dichlorohexafluoro-0.033 -0.055716269 0.022716269 trans-But-2-ene 0.13 0.1652891 -0.035289101 trans-cinnamic acid 1.14 1.0984397 0.04156027 trans-Penta-1,3-diene 0.34999999 0.3519074 -0.001907405 Triacetin 0.13600001 0.16166393 -0.025663938 triadimefon 1.6799999 1.6816648 -0.0016647864 triadimenol 1.6 1.6 -6.0136451E-10 Triazole 0.49200001 0.49310187 -0.0011018614 Tribromomethane 0.97399998 1.0148646 -0.040864609 Trichloroethylene 0.52399999 0.53091651 -0.0069164941 Trichloromethane 0.42500001 0.37116748 0.053832516 Triethanolamine 0.56900001 0.57640082 -0.0074007879 Triethyl citrate 0.138 0.13292906 0.0050709373 Triethyl phosphate 0 0.045149118 -0.045149118 Triethylamine 0.101 0.1273054 -0.026305407 triethylene glycol 0.38 0.39990342 -0.01990341 Triethylthiourea 0.87 0.87 -9.6201158E-11 Trifluoromethane -0.43000001 -0.43000001 -5.5632998E-11 Triiodomethane 1.95 1.9040222 0.04597782 Trimethylamine 0.14 0.17128731 -0.031287316 Trional 0.31999999 0.33500519 -0.015005182 Undecan-1-ol 0.18099999 0.17542072 0.0055792835 Undecan-2-one 0.101 0.10480487 -0.0038048732 uracil 0.81 0.80849087 0.001509111 Urea 0.50099999 0.50463432 -0.0036343101 Valeronitrile 0.177 0.17173679 0.0052632126 Vanillic acid 1.05 1.0442996 0.0057004387 Vanillin 1.03 1.0809511 -0.050951064 Venlafaxine 1.3099999 1.3087089 0.0012910588 Verapamil 1.8099999 1.810318 -0.00031802422 Viloxazine 1.0599999 1.0302231 0.02977684 Vinclozolin 1.52 1.5073388 0.012661248 Warfarin 1.98 1.9885794 -0.008579351 Water 0 1.8104684E-12 -1.8104684E-12 xanthene 1.5 1.5061629 -0.0061628227 Xenon 0 -0.011953338 0.011953338 Xylitol 1.04 1.0438148 -0.0038148342 Zaleplon 2.3599999 2.3599999 -4.9498716E-10 Zeranol 1.5 1.5312932 -0.031293102 Zidovudine 1.83 1.83 -4.0465054E-10 Zimeldine 1.73 1.7454484 -0.015448336 Ziprasidone 3.3800001 3.3718441 0.00815586 Zolpidem 2.0899999 2.0533195 0.036680505 Zopiclone 3.0999999 3.0999999 -1.1322649E-09 ____________________________________________________________________ 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:-0.886 ; 4.56 ; 4.002602 ; 822.881599999999 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 5:24:47 PM 6/3/2020 ;