_____________________________________________________________________________ Model of B_Lit _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 1016 790.7004392 F=806.4278394 Mean 1 348.1326982 rsquare=0.9974095 Total (corrected) 1015 442.5677411 s=0.0408514 Regression 328 441.4212502 1.3457965 Residual 687 1.1464909 0.0016688 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = 0.006827293 0.00374793 1.82162 0.0688074 Number of H atoms 0.027645551 0.00063875 43.2807 <<0.00000001 Number of O atoms 0.21807832 0.00323489 67.4144 <<0.00000001 Number of N atoms 0.26276699 0.00360144 72.9617 <<0.00000001 Number of O- atoms 0.80717295 0.0415488 19.4271 <<0.00000001 Number of B- atoms 0.73242223 0.0460721 15.8973 <<0.00000001 Number of Br- atoms1.4831727 0.041023 36.1547 <<0.00000001 Number of N+ atoms 0.51142609 0.0413458 12.3695 7.77477E-33 Number of P atoms -0.37787408 0.0222158 17.0092 <<0.00000001 Number of Cl- atoms1.8131727 0.041023 44.199 <<0.00000001 Number of C- atoms 1.2704058 0.0411449 30.8764 <<0.00000001 Number of F- atoms 1.8631727 0.041023 45.4178 <<0.00000001 Number of I- atoms 1.0831727 0.041023 26.4041 <<0.00000001 Number of N- atoms 0.87928522 0.0293332 29.9758 <<0.00000001 Number of As+ atoms0.84242225 0.0460721 18.2849 <<0.00000001 Number of P+ atoms 0.80242229 0.0460721 17.4167 <<0.00000001 Number of C(H)(H)-C(H)(H) pairs -0.060075905 0.00215545 27.8716 <<0.00000001 Number of C(=O)-O- pairs 0.6858713 0.201086 3.41084 0.000673146 Number of C(H)(H)-O(NO2) pairs -0.99762654 0.0289709 34.4355 <<0.00000001 Number of C(=O)(=O)-N(H) pairs -0.71859872 0.0302828 23.7296 <<0.00000001 Number of C(=O)-O pairs -0.13792685 0.0202104 6.82455 1.51459E-11 Number of C(H)*C(NO2)* pairs -0.27020171 0.021908 12.3335 1.14746E-32 Number of Cl(=O)(=O)(=O) -0.7782352 0.0580253 13.412 7.02361E-38 Number of C!-C(H) pairs -1.0676988 0.0343075 31.1214 <<0.00000001 Number of C(H)(H)-C(H)(H)(OH) pairs 0.11473861 0.00985004 11.6485 1.60356E-29 Number of C(H)!=C(CH3)! pairs -0.17196068 0.0204341 8.41538 1.31883E-16 Number of C(H)(H)!-C(H)(H)! pairs -0.053864617 0.00215684 24.9739 <<0.00000001 Number of C(H)(F)(F)-O pairs -0.18929309 0.0109331 17.3138 <<0.00000001 Number of C(CH3)*C(CH3)* pairs -0.043149248 0.0109846 3.92816 0.0000913858 Number of C(H)(Cl)(Cl)(OH) 0.3198033 0.0410548 7.78967 1.65424E-14 Number of C*-C(H)(CH3)(CH3) pairs -0.1372394 0.0145413 9.43787 2.51499E-20 Number of C(H)(H)-C(H)(H)(CH3) pairs -0.14087473 0.00597853 23.5634 <<0.00000001 Number of C(H)(H)-C(H)(H)(NO2) pairs -0.53266484 0.0417018 12.7732 9.36863E-35 Number of C(H)(H)(CH3)-C(H)(H)(NO2) pairs -0.55634588 0.0412853 13.4757 3.38314E-38 Number of C(CH3)(CH3)-C(H)(H)(CH3) pairs -0.29713458 0.0324214 9.16478 2.68236E-19 Number of C(H)!=C(F)(NO2)! pairs -0.74608701 0.043797 17.0351 <<0.00000001 Number of C*C(NO2)* pairs -0.28882682 0.0322472 8.95665 1.56757E-18 Number of C*-O- pairs 1.2044574 0.0539615 22.3207 <<0.00000001 Number of C(H)(H)-C(H)(CH3)(CH3) pairs -0.2332692 0.0223945 10.4164 3.29423E-24 Number of C(H)(H)-N(CH3)(CH3) pairs 0.10625409 0.0161483 6.5799 7.52969E-11 Number of C(=O)(CH3)-O pairs -0.15807605 0.0255825 6.17908 0.000000000932102 Number of C(H)(CH3)-C(H)(H)(CH3) pairs -0.18827339 0.0140679 13.3832 9.76351E-38 Number of C(H)(H)!-C(H)(CH3)! pairs -0.091926284 0.0111387 8.25287 4.76883E-16 Number of C(NH2)*C(NO2)* pairs -0.44362414 0.0310439 14.2902 2.40463E-42 Number of C(H)(CH3)(CH3)(NO2) -0.5363459 0.0412853 12.9912 8.2618E-36 Number of C(H)(H)-C(H)(Br) pairs 0.12891439 0.0172181 7.48716 1.52506E-13 Number of C(=O)(CH3)-O- pairs 1.2149848 0.0580372 20.9346 <<0.00000001 Number of C(=O)-N(H) pairs -0.263937 0.0225145 11.723 7.40995E-30 Number of C(CH3)!-N(CH3)! pairs 0.50987297 0.0463496 11.0006 1.13723E-26 Number of C(H)!-N(CH3)(CH3) pairs 0.80449468 0.0458303 17.5538 <<0.00000001 Number of O-S(=O)(=O) pairs -0.70153981 0.0431648 16.2526 <<0.00000001 Number of C(=O)!-C(H)(H)! pairs 0.12667502 0.0103916 12.1902 5.35312E-32 Number of C(Cl)(Cl)(Cl)(NO2) -0.57282704 0.0415488 13.7869 9.20069E-40 Number of C(H)!-C(H)(CH3) pairs -0.44262043 0.0537309 8.23773 5.36943E-16 Number of C(H)(H)!-C(H)(OH)! pairs 0.081626639 0.01072 7.61443 6.04556E-14 Number of C*-S(CH3) pairs -0.71352607 0.0447176 15.9563 <<0.00000001 Number of S(=O)(CH3)(CH3) 0.43756229 0.0414098 10.5666 7.8451E-25 Number of C(H)(H)(OH)-C(H)(H)(OH) pairs 0.17114276 0.0295082 5.79984 0.0000000088605 Number of C(H)(H)(CH3)(NO2) -0.59605479 0.0295332 20.1825 <<0.00000001 Number of C(=O)(NH2)-O pairs -0.23440069 0.0249293 9.40261 3.42502E-20 Number of C*-C(H)(OH) pairs 0.46494576 0.0399965 11.6246 2.05319E-29 Number of C(H)(Cl)!-C(H)(Cl)! pairs 0.084549896 0.00683433 12.3713 7.61935E-33 Number of C-C* pairs 0.17999795 0.0190185 9.46438 1.99278E-20 Number of C(H)(H)-N(CH3) pairs 0.78289622 0.0579824 13.5023 2.49023E-38 Number of N(#N) -0.53236127 0.0415795 12.8034 6.69993E-35 Number of N(=O)(#N)-0.61751574 0.0416075 14.8415 2.8026E-45 Number of N!-N(=O) pairs -0.34104499 0.0431871 7.89691 7.39195E-15 Number of C(H)(OH)!-N! pairs 0.2567803 0.0481114 5.3372 0.000000116431 Number of C(H)-C(H)(CH3) pairs 0.29811373 0.0370189 8.05302 2.25023E-15 Number of C*-S(=O)(=O)! pairs 0.92562896 0.0429078 21.5725 <<0.00000001 Number of C(=O)*C(CH3)* pairs -0.2813921 0.0427252 6.58609 7.23479E-11 Number of C(H)(OH)!-O! pairs 0.21684006 0.0324464 6.68302 3.85404E-11 Number of C*-C(H)(H)(CH3) pairs -0.098202936 0.0131151 7.4878 1.51808E-13 Number of C(F)(F)-C(H)(H)(OH) pairs -0.20022495 0.0183272 10.925 2.40034E-26 Number of C(H)(H)-O pairs 0.06779974 0.0123644 5.48347 0.0000000526385 Number of C*-C(=O)(OH) pairs -0.21859461 0.013746 15.9025 <<0.00000001 Number of C(Br)(OH)-C(H)(H)(OH) pairs 0.16525124 0.0439953 3.75611 0.000182391 Number of C(H)(H)(OH)-C(H)(H)(Cl) pairs 0.20686662 0.0410158 5.04359 0.000000540978 Number of C*-C(=O)(NH2) pairs -0.32166007 0.0366425 8.77832 6.92615E-18 Number of C*-N(H)! pairs -0.038519632 0.0120158 3.20576 0.00138914 Number of C(=O)-O(CH3) pairs -0.23034893 0.0121321 18.9868 <<0.00000001 Number of C(H)!-N(=O)(=O)! pairs -0.091044419 0.0278261 3.27191 0.00110422 Number of C(CH3)*N(CH3)* pairs 0.26351544 0.041308 6.37929 0.000000000269904 Number of C(H)(H)-C(H)(=O) pairs 0.13062482 0.0146283 8.92963 1.96652E-18 Number of C*-C(H)(H)(NH2) pairs 0.18957718 0.0295498 6.41551 0.000000000214891 Number of C(H)(H)-N(H) pairs 0.089184329 0.00772311 11.5477 4.53758E-29 Number of C(H)(H)-C(H)(OH)(CH3) pairs 0.14080125 0.0136106 10.345 6.47602E-24 Number of C*-C(CH3)(CH3)(CH3) pairs -0.1903131 0.0297305 6.40128 0.00000000023505 Number of C-C(H)(H)(CH3) pairs -0.352382 0.0329853 10.683 2.55354E-25 Number of C(H)(H)(CH3)-C(H)(H)(CH3) pairs -0.28328282 0.0411932 6.87692 1.06737E-11 Number of C*N(CH3)* pairs -0.25374597 0.051499 4.9272 0.000000973545 Number of C(F)(F)(Cl)-O pairs -0.17103942 0.0161143 10.6141 4.96755E-25 Number of C(F)(F)-O(CH3) pairs -0.18216008 0.0188146 9.68187 2.89239E-21 Number of C(H)!-N* pairs 1.1022317 0.080376 13.7134 2.16429E-39 Number of C(F)(Cl)!-C(F)(Cl)! pairs 0.093172707 0.0238815 3.90146 0.000101912 Number of C(H)(CH3)=C(H)(CH3) pairs -0.1779917 0.0292085 6.09383 0.00000000156337 Number of C(H)-C(H) pairs -0.14819448 0.0232262 6.3805 0.000000000267867 Number of C(OH)-C(=O)(OH) pairs -0.38702658 0.0502695 7.69903 3.24417E-14 Number of C(OH)!-C(H)(H)! pairs 0.17769155 0.0193574 9.17949 2.36461E-19 Number of Cs+ atoms0.26317272 0.041023 6.41525 0.000000000215239 Number of C(#N)(NH2) -0.26765236 0.0414868 6.45151 0.000000000171133 Number of C-C(#N) pairs -0.42110115 0.0608529 6.91999 7.99077E-12 Number of C!=C(H)(CH3) pairs -0.24077682 0.0532034 4.52559 0.00000673474 Number of C(Cl)=C(Cl)(Cl) pairs 0.076586351 0.0205115 3.73383 0.000199076 Number of C!-N! pairs -0.49434602 0.0370246 13.3518 1.39775E-37 Number of C(=O)=N(CH3) pairs -0.38414732 0.0410944 9.34793 5.51868E-20 Number of N+(H)(H)(H)(H) -0.32883558 0.0579982 5.66976 0.0000000186326 Number of C(H)(H)(H)(NO2) -0.44576371 0.0413769 10.7732 1.06256E-25 Number of O(=O) -0.44298393 0.0414905 10.6768 2.7132E-25 Number of C(OH)(CH3)(CH3)-C(OH)(CH3)(CH3) pairs 0.17997834 0.0415825 4.32823 0.000016519 Number of C(H)(H)(CH3)(CH3) -0.2279917 0.0410799 5.54996 0.0000000364624 Number of S(H)(H)(=O)(=O) -0.44993383 0.0417622 10.7737 1.0576E-25 Number of C(OH)-C(CH3)(CH3)(CH3) pairs 0.37240607 0.0483171 7.70754 3.0463E-14 Number of C(H)(I)(I)(I) 0.22552715 0.0409953 5.5013 0.0000000477216 Number of C(=O)-C(H)(H) pairs 0.087709643 0.00900297 9.7423 1.68125E-21 Number of N=N(#N) pairs -2.150373 0.113097 19.0136 <<0.00000001 Number of C(H)!-N pairs 0.48296285 0.0407072 11.8643 1.69286E-30 Number of C*-O(CH3) pairs -0.12141104 0.0105375 11.5218 5.92296E-29 Number of C(CH3)(CH3)!-O! pairs 0.36715615 0.0638707 5.74843 0.0000000119073 Number of C(H)!-C(H)! pairs 0.15682589 0.0186326 8.41675 1.30443E-16 Number of C(H)(Br)(CH3)(CH3) -0.20034616 0.041038 4.88197 0.00000121929 Number of C(Br)(CH3)(CH3)(CH3) -0.21563725 0.0411316 5.24261 0.000000192587 Number of C(H)(CH3)=C(CH3)(CH3) pairs -0.21328281 0.0411932 5.17762 0.000000270896 Number of C(CH3)*C(NO2)* pairs -0.31994256 0.0435195 7.3517 4.02319E-13 Number of C(F)(F)-C(H)(H) pairs -0.15686296 0.0325965 4.81227 0.00000171862 Number of C(H)(OH)-C(H)(H)(Cl) pairs 0.10349721 0.0412952 2.50628 0.0123564 Number of C(H)!-C(H)(=O) pairs 1.1953403 0.334343 3.57519 0.000366449 Number of C(H)(H)-N(H)(CH3) pairs 0.45331487 0.0733354 6.18139 0.000000000919059 Number of C(NH2)*N* pairs -0.068717524 0.0227625 3.01889 0.00260039 Number of C*-O! pairs -0.10481388 0.0129135 8.11659 1.37853E-15 Number of C*-C(H)(H)(OH) pairs 0.13110459 0.0412036 3.18187 0.00150769 Number of C(=O)(=O)-0.34298393 0.0414905 8.26656 4.28274E-16 Number of C(F)(F)(F)-O pairs -0.26018128 0.0299438 8.68898 1.44442E-17 Number of C(H)(H)(F)-O pairs -0.20849091 0.0209292 9.96171 2.29165E-22 Number of C(=O)-C(H)(OH) pairs 0.1239855 0.0227134 5.4587 0.0000000602925 Number of C(H)(H)(H)(CH3) -0.1727006 0.041006 4.21159 0.0000276097 Number of C(H)(H)-C(CH3)(CH3) pairs -0.26151171 0.0451897 5.78698 0.00000000954221 Number of K+ atoms 0.2131727 0.041023 5.19642 0.000000245525 Number of C(H)(CH3)-N(CH3)(CH3) pairs 0.1511111 0.0437152 3.45672 0.000569447 Number of O-P(=O) pairs 0.097993426 0.0152449 6.42797 0.000000000198634 Number of Na+ atoms0.20317271 0.041023 4.95266 0.000000857032 Number of C(=O)(OH)-C(=O)(OH) pairs -0.42443168 0.0427795 9.92138 3.31426E-22 Number of C(H)-C(=O)(OH) pairs -0.25022072 0.0209151 11.9636 5.95188E-31 Number of C(F)(F)-C(H)(F)(F) pairs 0.050240118 0.0110319 4.5541 0.00000589914 Number of C(H)(OH)-C(F)(F)(F) pairs -0.090098359 0.0145866 6.17679 0.000000000945231 Number of C(H)*C(Cl)* pairs -0.025312345 0.00271291 9.33034 6.43112E-20 Number of C(H)(H)-C(H)(H)(Br) pairs 0.047355153 0.00942422 5.02484 0.000000595184 Number of C(H)(H)!-O! pairs -0.10292163 0.0134616 7.64559 4.81022E-14 Number of C(H)!=C(H)! pairs -0.14259996 0.0127764 11.1612 2.29584E-27 Number of N!-N(H)! pairs -0.45922235 0.058028 7.91381 6.50521E-15 Number of C*-O pairs -0.06613034 0.0126916 5.21056 0.000000227985 Number of C(CH3)!-N(H)! pairs 0.12881406 0.0161159 7.993 3.56333E-15 Number of C(OH)(CH3)(CH3)(CH3) 0.09863887 0.0293063 3.36579 0.00079184 Number of C(Br)-C(H)(H)(CH3) pairs -0.10013443 0.021687 4.61727 0.00000438676 Number of C(H)(H)-C(H)(NH2)(CH3) pairs 0.1715537 0.0413676 4.14705 0.0000364935 Number of C(H)(H)!-N(CH3)! pairs 0.034393497 0.0141174 2.43624 0.0150118 Number of C(H)(CH3)!-O! pairs -0.053181246 0.00690486 7.702 3.17367E-14 Number of N(H)(CH3)(CH3) 0.19688685 0.0410752 4.79333 0.00000188519 Number of C(H)(=O)-O pairs -0.17430402 0.0297834 5.85239 0.00000000653446 Number of C#C pairs0.57148117 0.0770546 7.41658 2.53299E-13 Number of C(H)-O(CH3) pairs -0.23842448 0.0410395 5.80964 0.00000000837279 Number of C(H)=C(H) pairs 0.12377293 0.0140112 8.83385 4.3723E-18 Number of C*-C(#N) pairs -0.11040089 0.0186627 5.91559 0.00000000451596 Number of C-N+ pairs 0.35089898 0.050928 6.8901 9.77069E-12 Number of C(=O)-C(H)(CH3) pairs 0.077888243 0.0339241 2.29595 0.0218816 Number of C*-C(OH)! pairs -0.34785938 0.0411997 8.44326 1.05559E-16 Number of C(H)(CH3)-N(H)(CH3) pairs 0.32842326 0.0372938 8.80639 5.49106E-18 Number of C(H)-C(=O)(CH3) pairs 0.063929975 0.0291893 2.19018 0.0287379 Number of C(H)(H)(H)(NH2) 0.17217796 0.0410454 4.19481 0.0000296974 Number of C+ atoms 0.19023605 0.0409697 4.64334 0.00000387789 Number of C(=O)(CH3)-N pairs 0.28863749 0.0444434 6.4945 0.00000000013021 Number of C(H)(CH3)-N(H) pairs 0.21494024 0.0408328 5.26391 0.000000172077 Number of C*C(I)* pairs 0.12042037 0.0316769 3.80152 0.000152379 Number of C(H)(H)(CH3)-C(H)(OH)(CH3) pairs 0.058638871 0.0240981 2.43334 0.015132 Number of C(H)(H)(H)(OH) 0.13451219 0.0410188 3.27928 0.00107609 Number of C(=S)=N(CH3) pairs -0.13418972 0.0414521 3.23722 0.00124608 Number of C!-N* pairs 0.28425011 0.0827128 3.43659 0.000612957 Number of C(H)(H)-C(H)(CH3) pairs -0.11411457 0.0163254 6.99 4.97439E-12 Number of C(H)(CH3)-C(H)(H)(OH) pairs 0.11733356 0.0306417 3.82921 0.00013643 Number of C(H)(=O)(CH3) 0.11451218 0.0410188 2.7917 0.00534163 Number of C!=N! pairs 0.061257955 0.0231623 2.64473 0.00830186 Number of C(H)(OH)(CH3)(CH3) 0.11392997 0.0410662 2.7743 0.00563359 Number of N(CH3)(CH3)(CH3) 0.15159576 0.0411446 3.68446 0.000241294 Number of C*-N(CH3)! pairs -0.16097188 0.0279828 5.75253 0.000000011631 Number of C(CH3)!-N! pairs 0.37667543 0.0425425 8.85409 3.69526E-18 Number of C(=O)-N! pairs -0.26536882 0.0412129 6.43897 0.000000000185279 Number of C(H)(H)(NH2)(CH3) 0.14688686 0.0410752 3.57605 0.000365269 Number of C(=O)(CH3)(CH3) 0.099221081 0.0410226 2.41869 0.0157516 Number of C(NH2)(CH3)(CH3)(CH3) 0.13630465 0.0412535 3.30408 0.000986208 Number of C(OH)!-C(CH3)! pairs -0.320041 0.0525846 6.08622 0.00000000163677 Number of C(H)!-C(H)(H)! pairs -0.04016111 0.00502968 7.98482 3.79262E-15 Number of C(CH3)!-O! pairs -0.14163022 0.0481379 2.94218 0.00333319 Number of C(H)(H)-C(=O)(OH) pairs -0.098756678 0.0147004 6.71795 3.06547E-11 Number of C(F)(Cl)(Cl)-O pairs -0.17490561 0.0411304 4.25247 0.0000230938 Number of Li+ atoms0.1531727 0.041023 3.73383 0.000199076 Number of C(H)=C(Cl)(Cl) pairs -0.33568239 0.0819634 4.09552 0.0000454749 Number of C(H)!-C(CH3) pairs 0.11381917 0.031752 3.58463 0.000353606 Number of C*C(NH2)* pairs -0.28818718 0.0564181 5.10806 0.000000388652 Number of C(H)(CH3)(CH3)-N pairs -0.066433087 0.021733 3.05678 0.00229581 Number of C atoms crossed with Number of C*C* pairs 0.0034211152 0.000628579 5.44262 0.0000000658295 Number of C atoms crossed with Number of C(CH3)(CH3)-C(H)(H)(CH3) pairs 0.0089643048 0.00313984 2.85502 0.00439099 Number of C atoms crossed with Number of C(H)(H)-C(=O)(CH3) pairs 0.014209107 0.00141089 10.071 8.37848E-23 Number of C atoms crossed with Number of C(Cl)*N* pairs 0.15437564 0.0168668 9.15262 2.97657E-19 Number of C atoms crossed with Number of C(H)!-N(CH3)! pairs 0.020577416 0.00184612 11.1463 2.66425E-27 Number of C atoms crossed with Number of N!-N(H)! pairs 0.18652941 0.0458118 4.07165 0.0000503125 Number of H atoms crossed with Number of C(=O)-O- pairs 0.2081994 0.0464263 4.48451 0.0000081413 Number of H atoms crossed with Number of C(=O)-O pairs -0.0044109924 0.00093936 4.69574 0.00000302096 Number of H atoms crossed with Number of C(H)(H)!-N! pairs 0.0019695589 0.000311014 6.33269 0.000000000361264 Number of H atoms crossed with Number of C(H)!=N! pairs -0.0089002298 0.000647 13.7561 1.31636E-39 Number of H atoms crossed with Number of C(H)(H)!-N(H)! pairs 0.015240086 0.00200413 7.60432 6.50966E-14 Number of H atoms crossed with Number of C(=O)-N(H) pairs 0.0093956562 0.00112694 8.33731 2.45186E-16 Number of H atoms crossed with Number of C(Cl)*N* pairs -0.10541631 0.0104515 10.0862 7.28161E-23 Number of O atoms crossed with Number of N atoms -0.016461937 0.00136995 12.0164 3.40581E-31 Number of O atoms crossed with Number of C(H)(H)-C(H)(H) pairs 0.010939493 0.0032038 3.41454 0.000664171 Number of O atoms crossed with Number of C(H)(H)!-N(H)! pairs -0.085926101 0.0111571 7.70146 3.18639E-14 Number of O atoms crossed with Number of C(H)*C(OH)* pairs -0.014352583 0.00115613 12.4143 4.78302E-33 Number of O atoms crossed with Number of C*C(NH2)* pairs 0.18516968 0.0520471 3.55773 0.000391363 Number of S atoms crossed with Number of C(H)!-N* pairs -1.2353406 0.105879 11.6675 1.31793E-29 Number of S atoms crossed with Number of C(H)*C(Cl)* pairs 0.056175273 0.0115859 4.8486 0.00000143781 Number of N atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs -0.062687814 0.0124977 5.01594 0.00000062269 Number of N atoms crossed with Number of C(H)(H)!-C(H)(H)! pairs 0.025407629 0.00260528 9.75237 1.53546E-21 Number of N atoms crossed with Number of C(H)(H)-C(H)(H)(CH3) pairs 0.041902557 0.00582942 7.18812 1.27178E-12 Number of N atoms crossed with Number of C(H)(H)!-N(H)! pairs -0.034713171 0.0110685 3.13621 0.00176072 Number of N atoms crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 0.14702311 0.0117169 12.5479 1.11641E-33 Number of N atoms crossed with Number of C*-O(CH3) pairs -0.075624265 0.0110763 6.82756 1.48453E-11 Number of N atoms crossed with Number of C(H)!-C(H)! pairs 0.048295278 0.00626426 7.70966 2.99889E-14 Number of N atoms crossed with Number of C(H)(H)-N(H)(CH3) pairs -0.25293946 0.0515734 4.90445 0.00000109048 Number of N atoms crossed with Number of C*-C(H)(=O) pairs 0.16344254 0.0411757 3.9694 0.00007713 Number of C(H)!=C(CH3)! pairs crossed with Number of C(H)!-C(H)! pairs -0.1898632 0.0349906 5.42612 0.0000000720222 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)(H)!-O! pairs 0.062296908 0.00582304 10.6983 2.20105E-25 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)!=C(H)! pairs 0.038917463 0.00815993 4.76934 0.00000211861 Number of C*C* pairs crossed with Number of C(=O)-O(CH3) pairs 0.072326317 0.0215544 3.35552 0.000821488 Number of C*C* pairs crossed with Number of C*-C(H)(=O) pairs 0.25985149 0.0521878 4.97916 0.000000750034 Number of C(H)*C(=O)* pairs crossed with Number of C(H)*C(=O)* pairs 0.015799807 0.00258411 6.11422 0.00000000138231 Number of C*-C(H) pairs crossed with Number of C*N* pairs 0.15979196 0.0411134 3.88662 0.000108248 Number of C(H)!=N! pairs crossed with Number of C(H)!=C(H)! pairs 0.13871202 0.0234452 5.91643 0.00000000449367 Number of C(=O)(CH3)-O pairs crossed with Number of C(=O)(CH3)-O pairs 0.067918777 0.0107623 6.31082 0.000000000413973 Number of C(H)(H)!-N(H)! pairs crossed with Number of C*-N(H)! pairs 0.14273502 0.0432007 3.304 0.000986481 Number of C*-C! pairs crossed with Number of C*-C! pairs 0.047213383 0.00656548 7.19116 1.24516E-12 Number of C*-N(H) pairs crossed with Number of C*-N(H) pairs -0.063478217 0.00753823 8.42083 1.26267E-16 Number of C*-N(H) pairs crossed with Number of C*-O(CH3) pairs 0.13548994 0.0429138 3.15726 0.00163958 Number of C(H)(H)-O pairs crossed with Number of C(H)(H)!-O! pairs 0.1025259 0.020915 4.90203 0.00000110373 Number of C*-N(H)! pairs crossed with Number of C(NH2)*N* pairs -0.13397096 0.0365777 3.66264 0.000262516 Number of C*-N(H)! pairs crossed with Number of C(H)(H)-N! pairs -0.088456124 0.0386754 2.28714 0.0223928 Number of C(H)!-C(H)! pairs crossed with Number of C(H)!-O! pairs -0.038560119 0.00889352 4.33576 0.0000159734 Number of C(H)(H)(CH3)-S(=O)(=O) pairs 0.28175282 0.0927762 3.03691 0.00245124 Number of C(CH3)*N* pairs 0.18759692 0.034027 5.51317 0.0000000446969 Number of C(=O)*N* pairs 0.16302171 0.0323058 5.0462 0.000000533819 Number of C(H)-C(H)(H) pairs -0.053167734 0.00579377 9.17671 2.42164E-19 Number of C(H)*C(CH3)* pairs -0.028292364 0.00359747 7.86452 9.43791E-15 Number of C(H)(H)(CH3)-O pairs -0.050472226 0.00804742 6.27185 0.000000000527134 Number of C(=S)(=S)-0.18346246 0.0474602 3.86561 0.000117855 Number of C(CH3)-C(=O)(OH) pairs -0.19885725 0.0412935 4.8157 0.00000168994 Number of C!-C(H)(H)(CH3) pairs -0.29634106 0.0431275 6.87128 1.10853E-11 Number of C(H)(=O)(OH) -0.16827504 0.0413855 4.06604 0.000051519 Number of C(H)(=O)-O(CH3) pairs -0.17356613 0.0413198 4.20056 0.0000289665 Number of C(OH)(CH3)-C(F)(F)(F) pairs -0.07774391 0.0205094 3.79065 0.00015911 Number of C(F)(F)-C(H)(H)(Cl) pairs -0.13000406 0.0423149 3.0723 0.00218079 Number of C(F)(F)(CH3)-C(H)(H)(CH3) pairs -0.12799171 0.0410799 3.11568 0.00188675 Number of C(H)(H)(CH3)-C(H)(Cl)(CH3) pairs -0.13563725 0.0411316 3.29764 0.00100885 Number of C(H)-C(H)(H)(OH) pairs 0.045835447 0.0147807 3.10104 0.00198163 Number of C(F)(F)-C(H)(OH)(CH3) pairs -0.13245957 0.0415351 3.1891 0.00147088 Number of C(=O)(CH3)-C(CH3)(CH3) pairs 0.13244112 0.0443634 2.98537 0.00290029 Number of C(H)-C(H)(H)(NH2) pairs 0.11688685 0.0410752 2.84568 0.00452084 Number of C!-C(H)(H)! pairs -0.068365566 0.0120918 5.65386 0.0000000203837 Number of C(H)(CH3)(CH3)-N(CH3)(CH3) pairs 0.091013551 0.0414015 2.19831 0.0281519 Number of C(=O)-C(CH3)(CH3)(CH3) pairs -0.087564498 0.0261485 3.34874 0.000841653 Number of C(=O) 0.10509439 0.0411304 2.55515 0.010759 Number of C(=O)(OH)-C(H)(H)(I) pairs -0.14592059 0.0413477 3.52911 0.000435655 Number of C(H)(OH)-C(=O)(OH) pairs -0.24953888 0.0475795 5.24468 0.000000190501 Number of C(H)(H)(H)(H) -0.1174095 0.0409718 2.86561 0.00424791 Number of C(=O)(CH3)-O(CH3) pairs -0.15885724 0.0412935 3.84703 0.000127017 Number of C*-N(CH3)(CH3) pairs -0.1331552 0.0412827 3.22545 0.00129794 Number of C(=O)(OH)-C(H)(H)(CH3) pairs -0.16885725 0.0412935 4.0892 0.0000467109 Number of C(CH3)(CH3)(CH3)-O pairs -0.13778442 0.0423768 3.25141 0.00118613 Number of O- atoms crossed with Number of C(H)*C(NO2)* pairs -0.061078362 0.019544 3.12517 0.0018275 Number of C(H)!=C(H)! pairs crossed with Number of C*-C(H)(H)! pairs 0.17910452 0.0310529 5.76772 0.0000000106599 Number of C(H)(H)-C(H)(OH) pairs 0.075203352 0.0178789 4.20627 0.0000282568 Number of C(H)(CH3)-C(H)(CH3)(CH3) pairs -0.17994264 0.0437363 4.11427 0.0000419881 Number of C(H)(H)-O pairs crossed with Number of C(F)(F)(Cl)-O pairs -0.10653186 0.0339359 3.1392 0.00174298 Number of C*C* pairs -0.051074058 0.0114772 4.45006 0.00000953368 Number of C(H)(H)(CH3)-C(H)(Br)(CH3) pairs -0.11563726 0.0411316 2.81139 0.0050277 Number of C(I)*C(H)* pairs -0.033722695 0.00836777 4.03007 0.0000599266 Number of C(=O)(OH)-C(H)(CH3) pairs 0.24817991 0.0732087 3.39003 0.000725744 Number of C(=O)(OH)(CH3) -0.11356614 0.0413198 2.74847 0.00609364 Number of C(CH3)(CH3)=N(OH) pairs -0.10472953 0.0410581 2.55076 0.0108946 Number of C(H)!-C(H)(OH)! pairs -0.068883896 0.0146143 4.71345 0.00000277496 Number of C(H)-C(Cl)(Cl)(Cl) pairs 0.10871946 0.0311205 3.4935 0.000497299 Number of C(H)(H)(I)(I) 0.10788161 0.0409775 2.6327 0.0085995 Number of C(H)-N! pairs 0.10706799 0.0314005 3.40975 0.000675809 Number of C(H)(H)-S(H) pairs 0.086806498 0.0181076 4.79391 0.0000018798 Number of C(H)*C(Br)* pairs -0.031137325 0.0105018 2.96494 0.00309822 Number of C(F)(F)-C(F)(F) pairs -0.02067381 0.00667962 3.09506 0.00202166 Number of C(H)-C(H)(H)(CH3) pairs -0.050965786 0.0186951 2.72616 0.00651793 Number of C*-N pairs -0.17045213 0.0125514 13.5804 1.01209E-38 Number of C*C(=O)* pairs -0.026005963 0.00905862 2.87085 0.00417871 Number of C(=O)!-O! pairs -0.080373794 0.0219734 3.65777 0.000267491 Number of C(#N)-C(H)(CH3)(CH3) pairs -0.10311314 0.0410752 2.51035 0.0122157 Number of C(H)(H)(CH3)-C(H)(H)(NH2) pairs 0.091595754 0.0411446 2.22619 0.0262203 Number of C(H)*C(H)* pairs -0.007635036 0.00147181 5.18752 0.000000257235 Number of C(=O)-C(H)(H)(Cl) pairs 0.21513973 0.0404551 5.31799 0.000000129043 Number of C(H)(H)(OH)(CH3) 0.089221075 0.0410226 2.17492 0.0298662 Number of C(F)(Cl)(Cl)-C(H)(H)(CH3) pairs -0.095055051 0.0409839 2.31932 0.0205752 Number of C(H)-C(H)(H)(Cl) pairs -0.095055051 0.0409839 2.31932 0.0205752 Number of N(CH3)-O(CH3) pairs -0.094090067 0.0439833 2.13922 0.0326555 Number of C(F)(F)(CH3)-C(F)(Cl)(CH3) pairs -0.092700601 0.041006 2.26066 0.0239914 Number of H atoms crossed with Number of C(=O)(CH3)-O pairs -0.0063990718 0.00159358 4.01554 0.0000636803 Number of H atoms crossed with Number of C(=O)=N pairs -0.024821585 0.00157258 15.784 <<0.00000001 Number of H atoms crossed with Number of C(H)!-C(H)(=O) pairs -0.083850987 0.0300358 2.7917 0.00534162 Number of H atoms crossed with Number of O atoms crossed with Number of C(H)(H)-C(H)(H) pairs -0.000203202230.0000908048 2.23779 0.0254509 Number of H atoms crossed with Number of C(CH3)*N* pairs -0.012804866 0.0027615 4.63693 0.00000399738 Number of H atoms crossed with Number of C(H)!-S! pairs 0.0099523822 0.00188644 5.27576 0.000000161596 Number of O atoms crossed with Number of C(H)(H)-C(H)(CH3)(CH3) pairs 0.039895669 0.0161417 2.47159 0.0136146 Number of O atoms crossed with Number of C(=O)-N pairs 0.08002235 0.0116733 6.85518 0.000000000012346 Number of O atoms crossed with Number of C(H)(H)-O pairs -0.020425173 0.00456076 4.47846 0.0000083709 Number of O atoms crossed with Number of C(=O)(OH)-C(H)(CH3) pairs -0.14867033 0.0295686 5.02798 0.000000585729 Number of O atoms crossed with Number of C(H)*C(H)* pairs 0.0033413819 0.00106482 3.13797 0.00175026 Number of S atoms crossed with Number of S atoms 0.051658791 0.00595601 8.67339 1.64107E-17 Number of S atoms crossed with Number of C(H)(H)(CH3)-S(=O)(=O) pairs -0.21981394 0.048424 4.53936 0.00000631794 Number of N atoms crossed with Number of C(H)*C(NO2)* pairs 0.019377042 0.00879127 2.20412 0.0277395 Number of N atoms crossed with Number of C(H)(H)-C(=O)(OH) pairs -0.070233487 0.0308308 2.27803 0.0229319 Number of N atoms crossed with Number of C(H)*C(CH3)* pairs 0.015570495 0.00544325 2.86051 0.00431628 Number of C(=O)-O pairs crossed with Number of C*-O pairs 0.10073643 0.0400703 2.514 0.012091 Number of C(H)*C(NO2)* pairs crossed with Number of C*N* pairs -0.14724901 0.0530676 2.77475 0.00562592 Number of C(H)(H)!-C(H)(H)! pairs crossed with Number of C(H)!-C(H)! pairs -0.019277515 0.00489393 3.93907 0.0000873914 Number of C(H)(H)-C(H)(CH3)(CH3) pairs crossed with Number of C atoms crossed with Number of C(H)(H)-C(=O)(CH3) pairs 0.0086382972 0.00429885 2.00944 0.0447544 Number of C(H)(H)-O pairs crossed with Number of O atoms crossed with Number of C(H)(H)-C(H)(H) pairs 0.0026131631 0.00108294 2.41302 0.0159974 Number of C*-O(CH3) pairs crossed with Number of C*-C! pairs crossed with Number of C*-C! pairs 0.10884562 0.0262613 4.14472 0.00003686 Number of C*-O(CH3) pairs crossed with Number of C(CH3)*N* pairs 0.10507127 0.0399964 2.62702 0.00874357 ------------------------------------------------------------------ note: response variable: B_Lit Printout of response values, predicted values and residuals: observed predicted residual (R) Limonene 0.20999999 0.21666667 -0.0066666668 (R)-Isoflurane 0.079999998 0.090903632 -0.010903629 (S)-Isoflurane 0.079999998 0.090903632 -0.010903629 (S)-Limonene 0.20999999 0.21666667 -0.0066666668 1,1,1,2,2,3,3,4,4-Nonafluoro0.1 0.064039156 0.035960846 1,1,1,2,2,3-Hexafluoropropan0.059999999 0.062118396 -0.0021183959 1,1,1,2,2-Pentafluoropropane0.050000001 0.089763947 -0.039763946 1,1,1,2,3,3,3-Heptafluoropro0.029999999 0.034472845 -0.0044728443 1,1,1,2-tetrachloroethane 0.079999998 0.062118396 0.017881604 1,1,1,2-Tetrafluoro-2-chloro0 0.006827293 -0.006827293 1,1,1,2-Tetrafluoro-2-chloro0.029999999 0.034472845 -0.0044728443 1,1,1,2-Tetrafluoroethane 0.050000001 0.062118396 -0.012118396 1,1,1,3,3,3-Hexafluoro-2-met0.18000001 0.18000001 5.7731597E-15 1,1,1,3,3,3-Hexafluoropropan0.1 0.1 5.5511151E-15 1,1,1,3,3,3-Hexafluoropropan0.059999999 0.062118396 -0.0021183959 1,1,1,3,3-Pentafluoro-3-brom0.079999998 0.062118396 0.017881604 1,1,1,3,3-Pentafluoro-3-chlo0.02 0.062118396 -0.042118397 1,1,1-trichloroethane 0.090000004 0.089763947 0.00023605263 1,1,1-Trifluoro-2,2-dibromoe0.039999999 0.034472845 0.0055271555 1,1,1-Trifluoro-2,2-dichloro0 0.034472845 -0.034472845 1,1,1-Trifluoro-2,2-dichloro0.059999999 0.089763947 -0.029763948 1,1,1-Trifluoro-2,3-dibromop0.15000001 0.089763947 0.060236052 1,1,1-Trifluoro-2-bromopropa0.079999998 0.1174095 -0.037409499 1,1,1-Trifluoro-2-chloro-2-b0.050000001 0.034472845 0.015527155 1,1,1-Trifluoroethane 0.1 0.089763947 0.010236053 1,1,1-Trifluropropan-2-ol 0.36000001 0.36313337 -0.003133371 1,1,2,2,3,3,4,4-Octafluorobu0.15000001 0.14192483 0.0080751777 1,1,2,2,3,3-Hexafluoropropan0.1 0.16259862 -0.062598631 1,1,2,2,3-Pentafluoro-1,3-di0.1 0.034472845 0.065527156 1,1,2,2-tetrachloroethane 0.12 0.062118396 0.057881605 1,1,2,2-Tetrafluoro-1-bromoe0.039999999 0.034472845 0.0055271555 1,1,2,2-Tetrafluoro-3-bromop0.2 0.14000407 0.059995934 1,1,2,2-Tetrafluoro-3-chloro0.13 0.11235851 0.017641487 1,1,2,2-Tetrafluoro-3-chloro0.0099999998 0.0099999998 4.7652854E-15 1,1,2,2-tetrafluoroethane 0.12 0.062118396 0.057881605 1,1,2,3,4,4-Hexafluorobutane0.2 0.1174095 0.082590498 1,1,2,4,4-Pentafluorobutane 0.14 0.14505506 -0.0050550504 1,1,2-trichloroethane 0.13 0.089763947 0.040236052 1,1,2-trichlorotrifluoroetha0 0.006827293 -0.006827293 1,1,2-Trifluoro-1,2-dibromoe0.039999999 0.034472845 0.0055271555 1,1,2-Trifluoro-1,2-dichloro0.029999999 0.034472845 -0.0044728443 1,1,2-Trifluoro-1-bromo-2-ch0.039999999 0.034472845 0.0055271555 1,1,2-Trifluoro-1-chloro-2-b0.039999999 0.034472845 0.0055271555 1,1,2-Trifluoroethane 0.12 0.089763947 0.030236052 1,1,2-Trifluorotrichloroetha0 0.006827293 -0.006827293 1,1-dichloroethane 0.1 0.1174095 -0.0174095 1,1-dichloroethylene 0.050000001 0.062118396 -0.012118396 1,1-Diethoxyethane 0.62 0.72907722 -0.1090772 1,1-Difluoro-1,2,2-trichloro0.02 0.034472845 -0.014472844 1,1-Difluoro-1,2-dichloro-2-0.039999999 0.034472845 0.0055271555 1,1-Difluoro-1,2-dichloroeth0.050000001 0.062118396 -0.012118396 1,1-Difluoro-1,2-dichloropro0.050000001 0.1174095 -0.0674095 1,1-Difluoro-1-bromo-2-chlor0.059999999 0.062118396 -0.0021183959 1,1-Difluoro-1-chloro-2-brom0.059999999 0.062118396 -0.0021183959 1,1-Difluoro-1-chloro-2-brom0.090000004 0.1174095 -0.0274095 1,1-Difluoro-1-chloroethane 0.059999999 0.089763947 -0.029763948 1,1-Difluoro-1-chloropropane0.079999998 0.14505506 -0.06505505 1,1-Difluoro-2-chloroethane 0.039999999 0.089763947 -0.049763948 1,1-Difluroethane 0.07 0.1174095 -0.047409497 1,2,3,4-Tetrachlorohexafluor0.029999999 0.006827293 0.023172706 1,2,3,4-tetrahydronaphthalen0.17 0.13721205 0.032787949 1,2,3,4-Tetramethylbenzene 0.19 0.20019752 -0.010197512 1,2,3,5-Tetrachlorobenzene 0 -0.039130982 0.039130982 1,2,3-Trichlorobenzene 0 0.023869185 -0.023869185 1,2,3-Trichloropentafluoropr0.059999999 0.006827293 0.053172708 1,2,3-Trimethylbenzene 0.19 0.18042062 0.009579381 1,2,4,5-Tetrachlorobenzene 0 -0.039130982 0.039130982 1,2,4-Trichlorobenzene 0 -0.019120468 0.019120468 1,2,4-Trifluorobenzene 0.050000001 0.082128912 -0.032128911 1,2,4-Trimethylbenzene 0.19 0.17462018 0.015379823 1,2-Dichlorobenzene 0.039999999 0.043879699 -0.0038797003 1,2-Dichloroethane 0.11 0.1174095 -0.007409499 1,2-dichloroethylene (Cis) 0.050000001 0.1174095 -0.0674095 1,2-dichloroethylene (Trans)0.050000001 0.062118396 -0.012118396 1,2-dichloropropane 0.17 0.1727006 -0.0027006017 1,2-Dichlorotetrafluoroethan0 0.006827293 -0.006827293 1,2-Difluoro-1,1,2-trichloro0.02 0.034472845 -0.014472844 1,2-Difluoro-1,2-dichloroeth0.079999998 0.062118396 0.017881604 1,2-Difluorobenzene 0.059999999 0.094504394 -0.034504391 1,2-Difluorotetrachloroethan0.02 0.006827293 0.013172707 1,2-Dimethylbenzene 0.16 0.16064373 -0.0006437269 1,3,5-Tri(trifluoromethyl)be0.050000001 0.089763947 -0.039763946 1,3,5-Trichlorobenzene 0 -0.062110122 0.062110122 1,3,5-Trifluorobenzene 0.079999998 0.089763947 -0.0097639477 1,3,5-Trimethylbenzene 0.19 0.16881974 0.021180265 1,3-Dibromopropane 0.27000001 0.2674109 0.0025890924 1,3-Dichlorobenzene 0.02 0.00089004665 0.019109953 1,3-Dichloropropan-2-ol 0.60000002 0.60000002 8.437695E-15 1,3-Diisopropylbenzene 0.2 0.21469834 -0.014698341 1,3-Dimethoxybenzene 0.44999999 0.47471282 -0.024712829 1,3-Dimethylbenzene 0.16 0.15484329 0.0051567154 1,4-Benzoquinone 0.81 0.8044585 0.0055414904 1,4-Dibromobutane 0.27000001 0.26262611 0.007373896 1,4-Dibromooctafluorobutane 0.039999999 -0.013846517 0.053846516 1,4-Dichlorobenzene 0.02 0.00089004665 0.019109953 1,4-Difluorobenzene 0.059999999 0.10213943 -0.042139426 1,4-Dimethoxybenzene 0.5 0.47471282 0.025287172 1,4-Dimethylbenzene 0.16 0.15484329 0.0051567154 1,4-Dioxane 0.63999999 0.64310783 -0.003107843 1,4-Divinylbenzene 0.22 0.26801273 -0.048012733 1,5-Dibromopentane 0.27000001 0.25784129 0.012158699 1,5-dimethylcyclooctadiene 0.18000001 0.18382408 -0.0038240706 1,5-Hexadiene 0.1 0.11687143 -0.016871434 1,6-Dibromohexane 0.25999999 0.2530565 0.0069435029 1,8-Cineole 0.75999999 0.75999999 8.9928065E-15 1-Bromo-1,1,2,2,3,3,4,4,5,5,0.0099999998 0.022691533 -0.012691532 1-Bromo-2,2-difluoropropane 0.13 0.14505506 -0.01505505 1-Bromo-4-chlorobutane 0.25 0.21527095 0.034729049 1-Bromoheptafluoropropane 0 0.006827293 -0.006827293 1-Bromohexane 0.12 0.15254807 -0.032548077 1-Bromononafluorobutane 0 -0.013846517 0.013846517 1-Bromooctane 0.12 0.14297847 -0.022978472 1-Bromopentane 0.12 0.15733288 -0.037332881 1-Butanethiol 0.23999999 0.22079746 0.019202532 1-Chloro-2,2-difluoropropane0.11 0.14505506 -0.035055049 1-chlorobutane 0.1 0.11476253 -0.014762532 1-Chloroheptane 0.1 0.10040812 -0.00040812141 1-Chlorooctane 0.1 0.095623314 0.004376682 1-Chloropentane 0.090000004 0.10997773 -0.019977728 1-Ethyl-2-methylbenzene 0.18000001 0.1891735 -0.0091735059 1-Ethylnaphthalene 0.2 0.18215445 0.017845551 1-Fluoro-1,1-dichloroethane 0.050000001 0.089763947 -0.039763946 1-Fluoro-1,1-dichloropropane0.050000001 0.050000001 6.1339822E-15 1-Fluoro-2-bromomethane 0.14 0.1174095 0.022590501 1H-tetrazole 0.55000001 0.55000001 1.2101431E-14 1-Iodohexane 0.15000001 0.10519292 0.044807076 1-Iodopropane 0.14 0.20034616 -0.060346153 1-Iodopropane 0.14 0.20034616 -0.060346153 1-Methoxynaphthalene 0.36000001 0.33159825 0.028401759 1-Methylnaphthalene 0.2 0.20337348 -0.003373475 1-Nitrobutane 0.28999999 0.28999999 1.3156143E-14 1-Nitropropane 0.31 0.31 1.831868E-15 1-octadecanol 0.47999999 0.45328707 0.026712926 1-Propanethiol 0.23999999 0.22558227 0.014417729 2,2,2-Trifluoroethanol 0.25 0.30784225 -0.05784227 2,2,3,3,3-Pentafluoropropan-0.079999998 0.10761732 -0.027617315 2,2,3,3,4,4,4-Heptafluorobut0.11 0.086943507 0.023056494 2,2,3,3,4,4,5,5,6,6,6-Undeca0.029999999 0.045595884 -0.015595886 2,2,3,3,4,4,5,5,6,6,7,7,7-Tr0.0099999998 0.024922075 -0.014922076 2,2,3,3,4,4,5,5-Octafluorope0.18000001 0.14415537 0.035844635 2,2',3,3'-Tetrachlorobipheny0 0.081515096 -0.081515096 2,2,3,3-Tetrafluorobutane 0.16 0.1727006 -0.012700601 2,2,3,3-Tetrafluoropropan-1-0.18000001 0.18550299 -0.0055029853 2,2,3,4,4,4-Hexafluorobutan-0.14 0.13526286 0.0047371327 2,2',3-Trichlorobiphenyl 0.055 0.10152561 -0.046525609 2,2,3-Trifluoro-3-chlorobuta0.079999998 0.079999998 8.2989171E-15 2,2-Difluorobutane 0.1 0.1 1.0769163E-14 2,2-Difluoropropane 0.12 0.1727006 -0.052700602 2,2-Dimethylbutanoic acid 0.50999999 0.53138179 -0.021381795 2,2-Dimethylpentan-3-ol 0.60000002 0.66723442 -0.067234434 2,3,4,5,6-Pentafluorotoluene0.0099999998 0.089763947 -0.079763949 2,3,4-Trichlorobut-1-ene 0.15000001 0.14505506 0.0049449499 2,3,6-trichlorobiphenyl 0.055 0.10152561 -0.046525609 2,3-Dichlorooctafluorobutane0 0.006827293 -0.006827293 2,3-Dihydro-1H-indene 0.17 0.13236445 0.03763555 2,4-Dichlorobiphenyl 0.11 0.10385881 0.0061411848 2,4-dichlorophenoxyacetic ac0.63 0.59502482 0.034975156 2,4-Difluoronitrobenzene 0.25 0.25 2.3758773E-14 2,4-Dimethylaniline 0.49000001 0.52789474 -0.037894711 2,4-Dimethylpyridine 0.63 0.54495674 0.085043266 2,4-Dinitrophenoxide- 2.22 2.2068717 0.0131282 2,5-Dihydroxybenzoic acid 0.63999999 0.65991879 -0.01991876 2,5-Dinitrophenoxide- 2.1900001 2.2068717 -0.016871801 2,5-hexanedione 0.81 0.84768778 -0.037687756 2,6-Dichlorophenol 0.23999999 0.27627581 -0.036275823 2,6-Dimethylheptan-4-one 0.50999999 0.51119775 -0.0011977457 2,6-Dimethylpyridine 0.63 0.62239671 0.0076033091 2-Bromo-1,2-dodecandiol 0.81999999 0.81999999 2.0983215E-14 2-Bromobutane 0.14 0.14 9.353629E-15 2-Bromoheptafluoropropane 0.0099999998 0.006827293 0.003172707 2-Bromopropane 0 -6.9388939E-15 6.9388939E-15 2-Butoxyethanol 0.82999998 0.82435042 0.0056496044 2-Chloroaniline 0.31 0.38725013 -0.077250138 2-Chlorobenzylchloride 0.15000001 0.12448315 0.025516853 2-Chlorobiphenyl 0.16500001 0.16685899 -0.0018589842 2-chlorobutane 0.12 0.12 1.3655743E-14 2-Chloroethanol 0.56999999 0.56999999 6.4392935E-15 2-Chloroheptafluoropropane 0 0.006827293 -0.006827293 2-Chlorophenol 0.31 0.31058747 -0.00058747974 2-Chlorotoluene 0.07 0.12383634 -0.053836338 2-Dimethylaminoethanol 0.93000001 0.93361664 -0.0036166171 2-Ethoxyethanol 0.82999998 0.81065524 0.019344773 2-Ethoxyethyl acetate 0.79000002 0.76954526 0.020454768 2-Ethylbutyraldehde 0.44999999 0.45472065 -0.0047206562 2-Ethylhexan-1-ol 0.47999999 0.47055867 0.0094413124 2-Ethylnaphthalene 0.2 0.19981016 0.00018984124 2-Ethylphenol 0.37 0.37592465 -0.0059246486 2-Fluoropropane 0.12 0.20034616 -0.080346152 2-Hydroxybenzamide 0.50999999 0.51312387 -0.0031238564 2-Iodobenzoic acid 0.46000001 0.44645792 0.013542068 2-Iodophenol 0.34999999 0.30217713 0.04782287 2-iodopropane 0.17 0.20034616 -0.030346153 2-Isopropyl-5-methylphenol a0.44 0.39947298 0.040527031 2-Methoxyethanol 0.83999997 0.77888697 0.061113045 2-Methoxyethyl acetate 0.81 0.76437998 0.045619998 2-Methoxyphenol 0.51999998 0.51117533 0.0088246753 2-methoxypyrazine 0.55000001 0.60643584 -0.056435809 2-Methyl-2-bromopropane 0.039999999 0.039999999 9.3189345E-15 2-Methylaniline 0.44999999 0.48277727 -0.032777268 2-Methylbut-2-ene 0.07 0.07 1.1518564E-14 2-Methylbutan-1-ol 0.47999999 0.48571241 -0.0057123979 2-Methylbutan-2-ol 0.60000002 0.55665225 0.043347768 2-methylbutanoic acid 0.44999999 0.4820053 -0.032005314 2-Methylindole 0.37 0.39354888 -0.023548862 2-Methyloleate 0.62 0.5910449 0.028955068 2-Methylpentan-1-ol 0.47999999 0.4742876 0.0057123979 2-Methylpentane 0 0.019721085 -0.019721085 2-MethylPiperazine 1.14 1.1094964 0.030503696 2-Methylpropan-1-ol 0.47999999 0.50136113 -0.021361127 2-Methylpropan-2-ol 0.60000002 0.60000002 1.2989609E-14 2-Methylpyridine 0.57999998 0.52544904 0.054550976 2-Nitroaniline 0.36000001 0.39061487 -0.030614875 2-Nitrophenoxide- 2.2 2.191453 0.0085470229 2-Nitro-p-phenylenediamine 0.69999999 0.66938514 0.030614875 2-Nitropropane 0.33000001 0.33000001 1.0269563E-14 2-Nitrotoluene 0.28 0.28 -6.605827E-15 2-Nitrotoluene 0.27000001 0.27000001 1.6431301E-14 2-Propylpyridine 0.58999997 0.45181808 0.13818192 2-Vinylpyridine 0.60000002 0.60000002 1.4654944E-14 3,3,4,4,5,5,5-Heptafluoropen0.20999999 0.20999999 1.3156143E-14 3,3,4,4,5,5,6,6,7,7,8,8,8-Tr0.2 0.23831378 -0.03831378 3,3',4,4'-Tetrachlorobipheny0 0.046160474 -0.046160474 3,3-Dimethylbutan-2-one 0.50999999 0.50999999 2.7089442E-14 3,3-Dimethylpentane 0 -0.019612787 0.019612787 3,4-Dichlorobiphenyl 0.11 0.12917116 -0.01917116 3,5-Dinitrobenzamide 0.61000001 0.60687613 0.0031238564 3-Bromo-1,2-dodecandiol 0.88999999 0.83202016 0.057979815 3-Chloroaniline 0.30000001 0.36957282 -0.069572829 3-ChloroBenzoate- 2.5699999 2.6021178 -0.032117665 3-Chlorobenzoic acid 0.31999999 0.31008783 0.0099121556 3-Chlorobenzylchloride 0.15000001 0.10680584 0.04319416 3-Chlorobiphenyl 0.16500001 0.16685899 -0.0018589842 3-Chloropropan-1,2-diol 0.74000001 0.74000001 1.976197E-14 3-Chloropropionitrile 0.40000001 0.38017648 0.019823512 3-Cyclohexene-1-carboxaldehy0.54000002 0.54000002 7.183143E-14 3-decanone 0.51999998 0.5118497 0.0081502749 3-Dimethylamino-1-propylamin1.3 1.2596234 0.040376604 3-Ethylphenol 0.37 0.36586571 0.0041342806 3-Ethyltoluene 0.18000001 0.16851617 0.01148382 3-Hydroxy-1,2-dimethyl-1,4-d1.2 1.2 2.1760371E-14 3-Iodophenol 0.18000001 0.25839549 -0.078395501 3-Methylaniline 0.44999999 0.47769043 -0.027690439 3-Methylbutan-1-ol 0.47999999 0.4780173 0.0019826968 3-Methylbutan-2-ol 0.56 0.55665225 0.0033477689 3-Methylbutanal 0.44999999 0.4386124 0.011387598 3-Methylhexane 0 0.0058934335 -0.0058934335 3-Methylindole 0.22 0.2647348 -0.04473481 3-Methylisoquinoline 0.40000001 0.53826749 -0.13826749 3-Methylpentane 0 0.01731823 -0.01731823 3-Methylpyridine 0.54000002 0.42239934 0.11760066 3-Nitrophenoxide- 2.25 2.1693292 0.080670945 3-Phenylpropanoic acid 0.60000002 0.57461274 0.025387283 4,4'-diaminodiphenylsulfone 1.21 1.2822665 -0.072266482 4-BromoBenzoate- 2.6199999 2.5904677 0.029532295 4-Bromobenzoic acid 0.27000001 0.29843789 -0.028437885 4-Bromophenetole 0.23 0.28625107 -0.056251056 4-ChloroBenzoate- 2.5799999 2.6021178 -0.022117667 4-Chlorobenzoic acid 0.27000001 0.31008783 -0.040087845 4-Chlorobenzylchloride 0.15000001 0.10680584 0.04319416 4-Chlorobiphenyl 0.16500001 0.14918168 0.015818324 4-Ethylaniline 0.44999999 0.46022233 -0.010222343 4-ethylbenzoic acid 0.38999999 0.40073735 -0.010737359 4-Fluoroaniline 0.40000001 0.42019752 -0.020197518 4-Fluorotoluene 0.1 0.12849136 -0.028491355 4-Iodoaniline 0.40000001 0.35275212 0.047247875 4-IodoBenzoate- 2.6099999 2.5852969 0.024703037 4-Iodobenzoic acid 0.30000001 0.29326713 0.0067328587 4-Iodobenzoic acid 0.30000001 0.29326713 0.0067328587 4-Iodophenol 0.2 0.25839549 -0.058395501 4-Methylbenzylamine 0.68000001 0.72255874 -0.042558722 4-Methyl-N-butylbenzylamine 0.75999999 0.77346653 -0.013466539 4-Methyl-N-ethylbenzylamine 0.75999999 0.73274809 0.027251923 4-Methyl-N-heptylbenzylamine0.75999999 0.75911212 0.00088787201 4-Methyl-N-hexylbenzylamine 0.74000001 0.76389694 -0.023896931 4-Methyl-N-methylbenzylamine0.73000002 0.78864807 -0.05864805 4-Methyl-N-pentylbenzylamine0.75 0.76868176 -0.018681735 4-Methyl-N-propylbenzylamine0.75999999 0.77825135 -0.018251343 4-Methylpentan-2-ol 0.56 0.55937105 0.0006289591 4-Methylpentan-2-one 0.50999999 0.50036311 0.0096368855 4-Methylstyrene 0.18000001 0.21142802 -0.031428009 4-Nitrophenoxide- 2.0899999 2.1693292 -0.079329051 4-Phenylbutanoic acid 0.56999999 0.58601725 -0.016017234 4-tert-Butyltoluene 0.18000001 0.18698822 -0.006988225 4-tert-Pentylphenol 0.41 0.43141472 -0.021414729 4-Vinylpyridine 0.57999998 0.44784307 0.13215692 5,7-Dichloro-8-hydroxyquinol0.55000001 0.52994239 0.020057594 5,7-Diiodo-8-hydroxyquinolin0.62 0.63354206 -0.013542068 5-Bromo-1,2-dodecandiol 0.98000002 1.0844949 -0.10449495 5-Chloro-7-Iodo-8-hydroxyqui0.58999997 0.52153206 0.068467945 5-Chloro-8-hydroxyquinoline 0.47999999 0.56425405 -0.084254064 5-Ethyl-5-phenylbarbital 1.1799999 1.1799999 2.1982416E-14 5-Methylheptan-3-one 0.50999999 0.45255613 0.05744388 5-Methylhexan-2-one 0.50999999 0.52652037 -0.016520375 5-Methylindole 0.31999999 0.28392187 0.036078133 5-Nitro-8-hydroxyquinoline 0.52999997 0.52999997 -2.0317081E-14 6-Bromo-1,2-dodecandiol 1.16 1.0844949 0.075505048 7-Methylindole 0.31999999 0.28900871 0.030991303 8-Hydroxyquinoline 0.56 0.61291832 -0.052918307 9-fluorenone 0.34999999 0.40050942 -0.050509427 a,a-Dichlorotoluene 0.22 0.14216046 0.077839546 aacetylglycine 0.95999998 0.98815644 -0.028156454 Acenaphthene 0.2 0.16881603 0.031183973 Acetaldehyde 0.44999999 0.44999999 5.1625371E-15 Acetaldoxime 0.54000002 0.60943842 -0.06943842 Acetamide 0.68000001 0.60943842 0.07056158 acetaminophen 0.86000001 0.79884392 0.061156083 Acetanilide 0.67000002 0.63936782 0.030632203 Acetate- 2.3299999 2.3299999 2.1316282E-14 Acetic acid 0.44 0.44 8.1601392E-15 acetic anhydride 0.72000003 0.70566976 0.014330269 acetoacetic acid 0.72000003 0.78501529 -0.065015309 acetochlor 1.3 1.2909398 0.0090602422 Acetonitrile 0.31999999 0.35253093 -0.032530937 Acetophenone 0.47999999 0.42889541 0.05110459 Acetoxime 0.56 0.56 3.3306691E-15 Acrolein 0.46000001 0.33548781 0.12451218 Adalin 0.92000002 0.92000002 1.1990409E-14 adenine 0.85000002 0.8510251 -0.0010250797 Allyl acetate 0.49000001 0.49658015 -0.0065801642 Allyl alcohol 0.47999999 0.43661436 0.043385629 Allyl bromide 0.11 0.14505506 -0.035055049 Allyl chloride 0.050000001 0.050000001 6.1339822E-15 Allyl ether 0.44999999 0.48977479 -0.03977479 Allyl glycidyl ether 0.75999999 0.78213954 -0.022139566 Allyl iodide 0.2 0.14505506 0.054944951 Allyl methacrylate 0.54000002 0.51118433 0.028815662 Allylamine 0.57999998 0.57999998 1.0880186E-14 alpha-Pinene 0.12 0.116551 0.0034490055 alpha-Terpinene 0.15000001 0.10265043 0.047349576 a-Methyl-4-isobutylphenylace0.66000003 0.66000003 2.2093438E-14 a-Methylstyrene 0.19 0.25274265 -0.062742665 amphetamine 0.76999998 0.76999998 1.3100632E-14 Aniline 0.41 0.43257299 -0.022572998 Anthracene 0.25999999 0.2311157 0.028884295 anthraquinone 0.55000001 0.54805398 0.0019460237 Antipyrine 1.37 1.37 1.7319479E-14 Argon 0 0.006827293 -0.006827293 aspirin 0.67000002 0.67113763 -0.0011376531 atrazine 1.01 0.97214061 0.037859362 azithromycin 4.9000001 4.9029775 -0.002977368 Azobenzene 0.40000001 0.40683225 -0.0068322388 b-Chloroethyltosylate 0.27000001 0.27000001 3.6970427E-14 Benzaldehyde 0.38999999 0.3736043 0.016395694 benzamide 0.67000002 0.55628222 0.11371779 Benzene 0.14 0.12689039 0.013109615 Benzo(a)anthracene 0.33000001 0.32715273 0.0028472715 Benzo(a)pyrene 0.44 0.40656638 0.033433605 Benzoate- 2.8800001 2.8800001 4.4275694E-13 Benzofuran 0.15000001 0.10677899 0.043221015 Benzoic acid 0.40000001 0.38645354 0.013546458 Benzonitrile 0.33000001 0.26688102 0.063118994 Benzyl alcohol 0.56 0.56 1.54321E-14 Benzyl bromide 0.2 0.169806 0.030193992 Benzyl chloride 0.14 0.169806 -0.029806009 Benzyl iodide 0.23999999 0.169806 0.070193991 Benzylamine 0.72000003 0.6774413 0.042558722 beta-Phenyl ethanol 0.64999998 0.59892511 0.051074877 beta-Pinene 0.19 0.20644259 -0.016442601 Biphenyl 0.22 0.21218185 0.0078181559 BPh4- 1.17 1.17 1.9984014E-14 Br- 1.49 1.49 1.5543122E-15 Bromine 0 0.006827293 -0.006827293 Bromobenzene 0.090000004 0.052240256 0.037759744 Bromoethane 0.12 0.14505506 -0.025055051 Bromopentafluoroethane 0.039999999 0.006827293 0.033172708 Bu4N+ 1.05 1.0605897 -0.010589695 But-1-yne -0.15000001 -0.17968139 0.029681396 But-2-yne 0.20999999 0.1727006 0.037299398 Butan-1-ol 0.47999999 0.475225 0.0047749858 Butan-2-ol 0.56 0.56 1.2656542E-14 Butanal 0.44999999 0.4358201 0.014179886 Butane 0 -1.1768364E-14 1.1768364E-14 Butane-1-thiol 0.20999999 0.22079746 -0.010797467 Butanoic acid 0.44999999 0.42451695 0.025483057 Butanone 0.50999999 0.44607002 0.063929975 Butyl acetate 0.44999999 0.45601165 -0.0060116448 Butyl benzene 0.15000001 0.16237424 -0.012374238 Butylamine 0.61000001 0.6217463 -0.011746292 Butyronitrile 0.36000001 0.36414099 -0.0041409759 Caffeine 1.25 1.25 3.1308289E-14 Camphor 0.67000002 0.65972263 0.010277372 Caproaldehde 0.44999999 0.44325265 0.0067473617 carbaryl 0.79000002 0.80028373 -0.01028374 carbon dioxide 0.1 0.1 8.1878948E-15 Carbon disulfide 0.029999999 0.029999999 5.8009153E-15 Carprofen 0.80000001 0.82657242 -0.026572438 Catechol 0.47 0.54859006 -0.078590095 CCl2FOCF2CClF2 0.050000001 0.050000001 7.8964613E-15 CClF2OCCl2CF3 0.079999998 0.053866193 0.026133807 CClF2OCClFCF3 0.07 0.053866193 0.016133808 CClF2OCClHCF3 0.090000004 0.081511743 0.0084882565 CClF2OCF2CCl2F 0.059999999 0.053866193 0.0061338078 CClF2OCF2CClF2 0.029999999 0.053866193 -0.023866192 CClF2OCF2CClFH 0.07 0.081511743 -0.011511744 CClF2OCFHCF3 0.059999999 0.081511743 -0.021511743 CClF2OCH2CF3 0.039999999 0.050000001 -0.0099999998 Cellosolve acetate 0.79000002 0.76954526 0.020454768 CF2HOCBrClCF3 0.14 0.063258082 0.076741919 CF2HOCBrHCF3 0.1 0.090903632 0.0090963701 CF2HOCCl2CF3 0.11 0.063258082 0.046741921 CF2HOCClFCF3 0.059999999 0.063258082 -0.0032580784 CF2HOCF2CBrClF 0.079999998 0.063258082 0.016741922 CF2HOCF2CClF2 0.029999999 0.063258082 -0.033258077 CF2HOCF2CF3 0 -0.03831378 0.03831378 CF2HOCF2CFCl2 0.079999998 0.063258082 0.016741922 CF2HOCFHCF3 0.050000001 0.090903632 -0.040903628 CF2HOCH2CF3 0.13 0.16592374 -0.035923745 CF3CH2OCF2Cl 0.059999999 0.050000001 0.0099999998 CF3CH2OCF3 0.059999999 0.067390002 -0.007389999 CF3OCFHCF3 0.050000001 0.042610001 0.007389999 CFH2OCF2CF2H 0.12 0.14959148 -0.029591477 CFH2OCFHCF3 0.13 0.099351361 0.030648641 CH2FOCF2CH(CF3)2 0.07 0.071705803 -0.0017058069 CH3OCF2CBrFH 0.16 0.15332775 0.0066722552 CH3OCF2CClFH 0.11 0.15332775 -0.043327745 CH3OCF2CF(CF3)2 0.13 0.12568219 0.004317807 CH3OCF2CF2CF2CF3 0.13 0.084334575 0.045665428 CHF2OC(F)(CHF2)CF3 0.07 0.090903632 -0.02090363 CHF2OCClFCF3 0.059999999 0.063258082 -0.0032580784 CHF2OCF2CClF2 0.029999999 0.063258082 -0.033258077 Chloral formamide 0.79000002 0.78340924 0.0065907454 Chloral hydrate 0.56 0.52592057 0.03407941 Chloralose 1.42 1.4070957 0.012904324 Chlorine 0 0.006827293 -0.006827293 Chlorobenzene 0.07 0.063890219 0.0061097844 Chloroethane 0.1 0.14505506 -0.04505505 Chloropentafluoroethane 0 0.006827293 -0.006827293 Chloropicrin 0.1 0.1 1.1143864E-14 chloroquine 1.4 1.3862255 0.013774489 chlorothalonil 0.28 0.3115595 -0.031559497 chlorothiazide 1.92 1.9023187 0.017681284 chlorotoluron 0.81 0.84487885 -0.034878835 chlorpropamide 1.3 1.3139074 -0.013907431 chlorpropham 0.51999998 0.54651833 -0.026518337 chlorpyrifos 1.01 0.97678167 0.033218339 chlorsulfuron 1.8099999 1.8433173 -0.033317301 Chlorthal-dimethyl 0.67000002 0.66725266 0.0027473231 cholesterol 0.56 0.56 4.0190073E-14 Chrysene 0.36000001 0.33002371 0.02997629 cinnamaldehyde 0.51999998 0.55266833 -0.032668337 cinnamyl acetate 0.72000003 0.70152992 0.018470077 cinnamyl alcohol 0.60000002 0.65379488 -0.053794887 cinnoline 0.58999997 0.64398932 -0.053989302 ciprofloxacin 2.52 2.52 -1.6431301E-14 cis-1,2-Dichloroethene 0.050000001 0.1174095 -0.0674095 cis-1,2-Dichlorohexafluorocy0.1 0.1 8.7430063E-16 cis-But-2-ene 0.050000001 0.050000001 9.1177066E-15 cis-Cyclooctene 0.1 0.096207067 0.0037929337 cis-Penta-1,3-diene 0.1 0.079797238 0.020202765 citric acid 1.17 1.17 2.0428104E-14 citronellal 0.5 0.5189594 -0.018959431 Cl- 1.8200001 1.8200001 2.220446E-15 clarithromycin 4.98 5.0139661 -0.033966143 ClO4- 0.69 0.69 2.7866598E-14 clomipramine 1.04 1.0979513 -0.057951309 clonazepam 1.5 1.4959694 0.0040306346 clonidine 1.0599999 1.0489287 0.011071242 CN- 1.54 1.54 2.8865799E-15 Codeine 1.78 1.8431416 -0.063141614 cortisone 1.87 1.87 6.461498E-14 coumaphos 1.01 1.0521511 -0.042151086 Coumarin 0.51999998 0.60056394 -0.08056394 Crotonaldehyde 0.43000001 0.39077893 0.039221078 Crotyl alcohol 0.52999997 0.49190548 0.038094528 Cs+ 0.27000001 0.27000001 0 Cumene 0.16 0.17079437 -0.010794363 Cyanamide 0.31999999 0.31999999 3.3306691E-15 cyclododecane 0 0.023945147 -0.023945147 cyclododecanol 0.58999997 0.51300597 0.076994024 Cycloheptane 0 0.016812708 -0.016812708 Cyclohexane 0 0.01538622 -0.01538622 Cyclohexane carboxaldehyde 0.44999999 0.44999999 5.4678484E-14 Cyclohexanol 0.56999999 0.50444704 0.065552957 Cyclohexanone 0.56 0.5392527 0.020747274 Cyclohexylamine 0.57999998 0.51515853 0.064841494 Cyclooctane 0 0.018239195 -0.018239195 Cyclopentane 0 0.013959732 -0.013959732 Cyclopentanol 0.36000001 0.50302058 -0.14302056 Cyclopentanone 0.51999998 0.53782624 -0.017826237 Cyclopropane 0 0.011106757 -0.011106757 cymoxanil 0.86000001 0.86000001 -4.2432724E-13 cypermethrin 1.15 1.1309588 0.019041162 cytosine 1.25 1.2607766 -0.010776584 d-3-Carene 0.1 0.12367479 -0.023674788 daunorubicin 3.22 3.2250414 -0.0050413846 DDT 0.23999999 0.2502445 -0.010244499 Deca-1,9-diene 0.1 0.097732216 0.0022677807 Decachlorobiphenyl 0 -0.0031933805 0.0031933805 decalin 0 0.061775882 -0.061775882 decan-1,10-diol 0.97000003 0.95069855 0.01930145 Decan-1-ol 0.47999999 0.48533046 -0.0053304536 decanal 0.44999999 0.44836399 0.0016360201 Decyl acetate 0.44999999 0.44974673 0.00025326369 Decyl acetate 0.44999999 0.44974673 0.00025326369 Decylbenzene 0.15000001 0.13366541 0.016334584 Delavirdine 2.6500001 2.6825833 -0.032583434 delta-3-Carene 0.1 0.12367479 -0.023674788 Desflurane 0.039999999 0.090903632 -0.05090363 desipramine 0.94 0.94 7.038814E-14 desmetryn 1.01 1.01 1.7541524E-14 dextromethorphan 1.36 1.3295023 0.030497704 diallate 0.94 0.94 2.4757973E-14 Diallylamine 0.64999998 0.64572853 0.0042714616 Diallylbarbital 1.26 1.3132358 -0.053235758 diazepam 1.28 1.2498976 0.030102378 Dibenzofuran 0.17 0.18061832 -0.010618311 Dibromodifluoromethane 0 0.006827293 -0.006827293 Dibromomethane 0.07 0.062118396 0.0078816041 Dibutyl ether 0.44999999 0.44038975 0.0096102338 Dibutylamine 0.69 0.65513229 0.034867726 Dichlorodifluoromethane 0.039999999 0.006827293 0.033172708 Dichloromethane 0.050000001 0.062118396 -0.012118396 Dichlorotoluenes (3,4) 0.029999999 0.05785615 -0.027856151 Diethyl tartrate 1.45 1.45 -7.327472E-15 Diethylamine 0.69 0.57369536 0.11630465 Diethylaminoproprionitrile 0.86000001 0.85932308 0.00067691476 Diethylether 0.44999999 0.40041667 0.049583323 Diethylsulfide 0.33000001 0.3349416 -0.0049415971 Difluorochloromethane 0 0.034472845 -0.034472845 Difluorodibromomethane 0 0.006827293 -0.006827293 Difluoromethane 0.050000001 0.062118396 -0.012118396 Diiodomethane 0.17 0.17 3.7470027E-15 Diisopropyl ether 0.57999998 0.51844317 0.061556824 Diisopropylamine 0.74000001 0.68427753 0.055722445 Dimethylamine 0.66000003 0.66000003 4.2188475E-15 Dimethylethylamine 0.63999999 0.57369536 0.066304654 Dimethylisopropylamine 0.72000003 0.72000003 1.2767565E-14 Dimethylphthalate 0.83999997 0.83987945 0.00012057038 Dimethylsulfide 0.27000001 0.22435939 0.04564061 Dimethylsulfoxide 0.88 0.88 1.1546319E-14 Di-n-propyl disulfide 0.27000001 0.31875071 -0.048750725 Diphenyl ether 0.27000001 0.33475122 -0.064751223 Diphenylamine 0.28 0.25870219 0.021297799 Dipropylamine 0.69 0.66470188 0.02529812 Dodecan-1,12-diol 0.92000002 0.95237458 -0.032374557 Dodecan-1-ol 0.47999999 0.48219645 -0.0021964621 Dodecyl acetate 0.44999999 0.43465349 0.015346509 dopamine 1.08 1.0655886 0.014411381 Enflurane 0.13 0.090903632 0.03909637 erythromycin 4.96 4.9586749 0.0013249605 estradiol 1.1 1.0561568 0.043843277 Et4N+ 1.04 1.0696814 -0.029681396 Ethan-1,2-diol 0.77999997 0.77999997 1.5987212E-14 Ethane 0 -7.2442052E-15 7.2442052E-15 Ethanol 0.47999999 0.47999999 1.2434498E-14 Ethene 0.07 0.1174095 -0.047409497 ethirimol 1.26 1.2757422 -0.015742233 Ethyl 2-methylacetoacetate 0.85000002 0.82936615 0.020633863 Ethyl acetate 0.44999999 0.47232628 -0.022326279 Ethyl acetoacetate 0.86000001 0.87797308 -0.017973052 Ethyl acrylate 0.41999999 0.44046134 -0.020461336 Ethyl benzene 0.15000001 0.15453973 -0.0045397296 Ethyl butanoate 0.44999999 0.48023447 -0.030234488 Ethyl butyl ether 0.44999999 0.41860285 0.031397134 Ethyl formate 0.38 0.38408101 -0.004081001 Ethyl isobutanoate 0.47 0.53339958 -0.063399568 Ethyl nitrate 0.1 0.215 -0.115 Ethyl pentanoate 0.44999999 0.48281702 -0.032817021 Ethyl propanoate 0.44999999 0.48693046 -0.036930453 Ethyl trimethylacetate 0.44999999 0.49230421 -0.042304192 Ethyl urethane 0.61000001 0.57942337 0.030576654 Ethylamine 0.61000001 0.61000001 8.6597396E-15 Ethylbenzene 0.15000001 0.15453973 -0.0045397296 Ethylene glycol 0.77999997 0.77999997 1.5987212E-14 Ethylidene norbornene 0.079999998 0.079999998 -7.5911499E-15 Ethylthiol 0.2 0.22435939 -0.024359392 Ethyne 0.050000001 0.062118396 -0.012118396 Eugenol 0.64999998 0.57049435 0.07950566 F- 1.87 1.87 2.6645353E-15 Farnesol 0.79000002 0.77435058 0.015649412 Felbamate 1.08 1.08 7.571721E-14 Felodipine 1.36 1.3425452 0.01745482 Fenchlorphos 0.56 0.58246982 -0.022469843 Fenoterol 2.04 2.0537746 -0.013774489 Fentanyl 1.8099999 1.8188232 -0.0088232746 Fluconazole 1.62 1.6029779 0.017022129 Fluoranthene 0.2 0.25182027 -0.051820278 Fluorene 0.2 0.21767391 -0.017673915 Fluorobenzene 0.1 0.1145149 -0.014514905 Fluorochlorobromomethane 0.07 0.034472845 0.035527155 Fluorodichloromethane 0.050000001 0.006827293 0.043172706 Fluoroethane 0.1 0.14505506 -0.04505505 Fluoromethane 0.090000004 0.089763947 0.00023605263 fluoxetine 1.03 0.97135192 0.05864805 fluphenazine 1.85 1.8328568 0.017143264 flurazepam 1.9 1.9209148 -0.020914815 Flurbiprofen 0.75999999 0.74869668 0.011303331 flusilazole 0.88 0.91226453 -0.032264501 Formaldehyde 0.33000001 0.33000001 7.6050277E-15 Formic acid 0.33000001 0.33000001 1.1712853E-14 fructose 1.6 1.6257489 -0.02574884 Fumaric acid 0.58999997 0.61305428 -0.023054268 Furalaxyl 1.6 1.6084802 -0.008480222 Furfural 0.44999999 0.52923197 -0.079231955 Furfuryl alcohol 0.63 0.58452308 0.045476943 galactose 1.79 1.795 -0.0049999999 Galantamine 1.5700001 1.5606556 0.0093444269 Galaxolide 0.63 0.66693246 -0.036932435 Gallic acid 0.88 0.90097177 -0.020971756 gamma-Terpinene 0.2 0.12850764 0.071492352 Ganciclovir 2.0599999 2.0701883 -0.010188397 Gardenol 0.63 0.60397536 0.026024664 g-Butyrolactone 0.57999998 0.56910145 0.01089857 Gemfibrozil 0.80000001 0.80000001 3.4416914E-14 Genistein 1 0.98147696 0.018523011 Geraniol 0.63 0.66239917 -0.0323992 Geranyl acetate 0.64999998 0.6572715 -0.007271504 Geranyl acetone 0.76999998 0.80427694 -0.034276932 glucose 1.8 1.795 0.0049999999 glycine 0.82999998 0.81105483 0.018945195 guanine 1.25 1.2489749 0.0010250797 Halothane 0.050000001 0.034472845 0.015527155 Helium 0 0.006827293 -0.006827293 Heptan-1-ol 0.47999999 0.48393539 -0.0039353743 Heptan-2-ol 0.56 0.56238568 -0.0023856584 Heptan-2-one 0.50999999 0.46656987 0.043430138 Heptan-4-ol 0.56 0.53589171 0.024108307 Heptan-4-one 0.50999999 0.50561315 0.0043868325 Heptanal 0.44999999 0.4457497 0.0042503132 Heptane 0 0.047254857 -0.047254857 Heptyl acetate 0.44999999 0.46019447 -0.010194471 Heptyl benzene 0.15000001 0.14801982 0.0019801725 Heptyl methacrylate 0.44999999 0.4914282 -0.041428201 Heptylamine 0.61000001 0.60739189 0.0026081183 hex-1-ene 0.07 0.08445555 -0.014455546 Hex-1-yne 0.12 0.082332179 0.037667822 Hex-3-yne 0.15000001 0.15000001 6.9666495E-15 Hexa-1,5-diene 0.1 0.11687143 -0.016871434 Hexachlorobenzene 0 0.006827293 -0.006827293 Hexachlorobutadiene 0.16 0.16 1.3045121E-15 Hexafluorobenzene 0.0099999998 0.006827293 0.003172707 Hexafluoropropan-2-ol 0.1 0.1 5.5511151E-15 hexamethylene diisocyanate 0.41 0.42332986 -0.013329862 Hexan-1-ol 0.47999999 0.48184472 -0.0018447298 Hexan-2-ol 0.56 0.5598886 0.00011139028 Hexan-2-one 0.50999999 0.44945732 0.060542695 Hexan-3-ol 0.56 0.54627198 0.013728037 Hexan-3-one 0.50999999 0.50348717 0.0065128519 Hexanal 0.44999999 0.44325265 0.0067473617 Hexane 0 0.052039661 -0.052039661 Hexane-1-thiol 0.20999999 0.21122786 -0.0012278602 Hexanenitrile 0.36000001 0.35457137 0.0054286309 Hexanoic acid 0.44 0.4489516 -0.0089515997 Hexyl acetate 0.44999999 0.46042582 -0.010425813 Hexyl benzene 0.15000001 0.15280463 -0.0028046309 Hexyl isocyanate 0.23 0.25361595 -0.023615932 Hexylamine 0.61000001 0.61217666 -0.0021766853 Hydroquinone 0.56999999 0.49213204 0.07786797 hydroxyacetone 0.60570002 0.60885721 -0.0031572429 Hydroxyzine 1.88 1.910988 -0.030987954 I- 1.09 1.09 2.220446E-15 Ibuprofen 0.79000002 0.73606068 0.053939302 Imidacloprid 1.5599999 1.583114 -0.023113977 Imidazole 0.58350003 0.60345465 -0.019954629 Imipramine 1.1900001 1.1609515 0.029048525 Indene 0.2 0.18114604 0.018853962 Indigo 0.81999999 0.85561854 -0.035618551 Indinavir 4 4.0095901 -0.0095901275 Indole 0.22 0.23538332 -0.015383311 Indole-3-acetic acid 0.74000001 0.7416209 -0.0016208737 Indoline 0.64999998 0.64999998 -8.6597396E-15 Indomethacin 1.4299999 1.4002227 0.029777328 Indoprofen 1.17 1.1398695 0.030130532 Iodine 0 0.006827293 -0.006827293 Iodoacetic acid 0.38 0.38 1.3156143E-14 Iodoethane 0.14 0.14505506 -0.0050550504 Iodoethane 0.15000001 0.14505506 0.0049449499 Iodomethane 0.12 0.089763947 0.030236052 iso-Butanol 0.47999999 0.50136113 -0.021361127 Isobutyl acetate 0.47 0.48125595 -0.011255946 Isobutyl formate 0.40000001 0.4386124 -0.038612403 Isobutylamine 0.63 0.57369536 0.056304652 Isobutylbenzene 0.15000001 0.13005567 0.019944336 Isobutyraldehyde 0.44999999 0.44607002 0.003929975 Isobutyronitrile 0.36000001 0.36000001 9.547918E-15 iso-Myristyl alcohol 0.47999999 0.47854489 0.0014550983 Isopentyl acetate 0.47 0.48508865 -0.015088649 Isophorone 0.56 0.56665766 -0.0066576861 Isopropyl acetate 0.47 0.56529146 -0.095291466 iso-Propyl iso-stearate 0.47 0.49668351 -0.026683519 Isopropyl-4-methylbenzene 0.19 0.18477081 0.0052291872 Isopropylamine 0.61000001 0.68427753 -0.074277557 Isopropylbenzene 0.16 0.17079437 -0.010794363 iso-Stearic acid 0.49000001 0.49923196 -0.0092319706 iso-Stearyl alcohol 0.47999999 0.45764637 0.022353642 K+ 0.22 0.22 2.7755576E-16 ketoconazole 2.5999999 2.5742295 0.025770539 Ketoprofen 0.88999999 0.86460358 0.025396438 Krypton 0 0.006827293 -0.006827293 Lamivudine 1.86 1.8528868 0.0071131582 Lamotrigine 0.95999998 0.9589749 0.0010250797 Lansoprazole 1.55 1.5546218 -0.0046218624 Li+ 0.16 0.16 1.0824674E-15 lidocaine 1.24 1.2898266 -0.049826667 limonene 0.23 0.21666667 0.013333334 Linalool 0.67000002 0.61656374 0.053436249 lindane 0.68000001 0.68000001 5.9952043E-15 linoleic acid 0.74000001 0.71327019 0.026729811 linuron 0.80000001 0.80000001 7.327472E-15 lovastatin 1.76 1.7746338 -0.014633769 malathion 1.1799999 1.1594498 0.020550163 malic acid 0.99000001 0.99000001 4.773959E-15 m-Cresol 0.34 0.35219282 -0.012192825 MDMA 0.88999999 0.8719539 0.018046092 Me4N+ 0.85000002 0.85000002 7.9936058E-15 melatonin 1.23 1.2268119 0.0031881027 Menthol 0.57999998 0.51268107 0.067318909 Mesityl oxide 0.54000002 0.56529111 -0.025291102 metalaxyl 1.73 1.7275199 0.0024801274 metformin 1.66 1.6247633 0.035236694 methacrylic acid 0.41 0.41 2.4868996E-14 methadone 1.5700001 1.5802838 -0.01028374 methamphetamine 0.85000002 0.8680461 -0.018046092 Methane 0 -5.3429483E-15 5.3429483E-15 methanesulfonic acid 0.80000001 0.82330322 -0.02330325 Methanol 0.47 0.47 7.327472E-15 methicillin 2.0999999 2.1179752 -0.017975172 methotrexate 3.3499999 3.3499999 1.2301271E-13 methoxychlor 0.73000002 0.71975553 0.010244499 Methoxyethyl acrylate 0.80000001 0.7364912 0.063508786 Methoxyflurane 0.14 0.15332775 -0.013327745 Methyl acetate 0.44999999 0.44999999 2.2093438E-14 Methyl benzoate 0.47999999 0.42999032 0.050009675 Methyl cinnamate 0.56999999 0.60905439 -0.03905436 Methyl crotonate 0.41999999 0.43379942 -0.013799415 Methyl cyanoacetate 0.63999999 0.66841549 -0.028415516 Methyl dodecanoate 0.44999999 0.48814675 -0.03814676 Methyl formate 0.38 0.38 8.2156504E-15 Methyl hexafluoroisopropyl e0.18000001 0.18000001 2.4924507E-14 Methyl isocyanate 0.17 0.17 9.7977182E-15 Methyl isothiocyanate 0.27000001 0.27000001 6.0507155E-15 Methyl methacrylate 0.44999999 0.43379942 0.016200585 Methyl propanoate 0.44999999 0.43379942 0.016200585 Methyl tert-butylether 0.58999997 0.55665225 0.033347771 Methyl trimethylacetate 0.44999999 0.45681712 -0.0068171248 Methyl-9,12-octadecadienoate0.73000002 0.71817619 0.011823792 Methylacetyl urea 0.89999998 0.93506283 -0.035062823 Methylamine 0.57999998 0.57999998 4.5519144E-15 Methylcyclohexane 0 -0.0054460163 0.0054460163 Methylcyclopentane 0 -0.006872504 0.006872504 Methylisobutylketone 0.50999999 0.50036311 0.0096368855 Methylphenylether 0.28999999 0.30748436 -0.017484371 Methylurethane 0.61000001 0.69353902 -0.083539009 Methylvinylketone 0.47999999 0.4547089 0.025291102 metolachlor 1.25 1.2590603 -0.0090602422 mevinphos 1.16 1.1644598 -0.0044598193 Morphine 1.83 1.7950568 0.034943223 m-Phenylenediamine 0.86000001 0.73825562 0.12174439 m-Xylene 0.16 0.15484329 0.0051567154 N,N-Diethyl-3-methylbenzamid1.02 0.98717636 0.032823652 N,N-Diethylaniline 0.41 0.48328528 -0.073285282 N,N-Dimethylacetamide 0.77999997 0.72002065 0.059979372 N,N-Dimethylaniline 0.41 0.41 1.7708057E-14 N3- 1.4400001 1.4669375 -0.026937595 Na+ 0.20999999 0.20999999 2.4980018E-16 Naphthalene 0.2 0.16531858 0.034681417 Naproxen 0.67000002 0.73045766 -0.060457643 n-Butyl acetate 0.44999999 0.45601165 -0.0060116448 n-Butyl pentanoate 0.44999999 0.47561699 -0.025616985 n-Eicosane 0 -0.01494759 0.01494759 Neon 0 0.006827293 -0.006827293 N-Ethylimidazole 0.68150002 0.67843592 0.0030640839 N-EthylTriazole 0.81 0.86404389 -0.054043908 N-Ethylurethane 0.63 0.57942337 0.050576653 NH4+ 0.30000001 0.30000001 1.0436096E-14 Nicotine 1.09 1.0980368 -0.0080367448 Nicotinic acid 0.64999998 0.59055567 0.059444353 Nifedipine 1.45 1.4548035 -0.0048034219 Nifuroxime 0.58999997 0.5692789 0.020721078 Nimetazepam 1.48 1.493485 -0.013485026 Nimodipine 1.79 1.790877 -0.00087696756 N-Isobutylurethane 0.66000003 0.64565068 0.014349336 N-Isopentylurethane 0.66000003 0.66580528 -0.0058052982 Nitrobenzene 0.28 0.30559638 -0.025596378 Nitroethane 0.33000001 0.215 0.115 Nitrofurantoin 1.42 1.405722 0.014277983 Nitrofurazone 1.08 1.1149991 -0.034999061 nitrogen 0 -8.8817842E-16 8.8817842E-16 Nitroglycerin 0.34999999 0.34999999 5.0903726E-14 Nitromethane 0.31 0.31 1.0158541E-14 Nitrous oxide 0.1 0.1 3.1502578E-15 Nizatidine 2.29 2.3040102 -0.014010205 N-Methylaniline 0.43000001 0.48786411 -0.0578641 N-methylbenzamide 0.70999998 0.70284599 0.0071539884 N-Methylimidazole 0.80000001 0.80556458 -0.0055645946 N-Methylindole 0.37 0.35684001 0.013159974 N-MethylPiperazine 1.15 1.1537056 -0.0037055421 N-Methylpyrrolidinone 0.81599998 0.82417518 -0.0081751831 N-Nitrosopyrrolidine 0.62 0.62 1.6098234E-14 NO3- 1.48 1.48 -4.4408921E-15 n-octadecane 0 -0.0053779837 0.0053779837 Nonan-1-ol 0.47999999 0.48567823 -0.005678236 Nonan-2-one 0.50999999 0.49835655 0.011643444 Nonan-5-one 0.50999999 0.51060724 -0.00060726539 Nonane 0 0.037685249 -0.037685249 N-Phenylurethane 0.55000001 0.51213604 0.037863959 n-Propyl acetate 0.44999999 0.45136613 -0.0013661337 N-Propylurethane 0.63 0.63489592 -0.0048959386 o-Cresol 0.30000001 0.39054412 -0.090544119 Oct-1-ene 0.07 0.074885942 -0.0048859389 Oct-1-yne 0.1 0.072762571 0.02723743 octadecanoic acid 0.44999999 0.45900765 -0.0090076365 Octafluorocyclobutane 0.07 0.006827293 0.063172705 Octafluoropropane 0.029999999 0.006827293 0.023172706 Octan-1-ol 0.47999999 0.48521322 -0.0052132094 Octan-2-ol 0.56 0.56406993 -0.0040698983 Octan-2-one 0.50999999 0.48286963 0.027130386 Octan-4-one 0.50999999 0.50851661 0.0014833789 Octanal 0.44999999 0.44743392 0.0025660731 Octane 0 0.042470053 -0.042470053 Octanoic acid 0.44999999 0.46688378 -0.016883785 Octyl acetate 0.44999999 0.45833752 -0.0083375107 Octyl amine 0.61000001 0.60260707 0.007392922 Octyl benzene 0.15000001 0.14323503 0.0067649763 Odansetron 1.53 1.5597774 -0.029777328 oleic acid 0.61000001 0.58857733 0.02142266 oleyl alcohol 0.55000001 0.59047818 -0.040478177 o-Toluene isocyanate 0.30000001 0.29492348 0.005076529 oxalic acid 0.50999999 0.50999999 1.2434498E-14 Oxazepam 1.62 1.62 1.3766766E-14 oxygen 0 -8.0491169E-15 8.0491169E-15 o-Xylene 0.16 0.16064373 -0.0006437269 Paraldehyde 0.69 0.67372137 0.0162786 parathion 0.72000003 0.68791825 0.032081734 p-Cresol 0.31 0.35219282 -0.042192824 p-Cymene 0.19 0.18477081 0.0052291872 Pent-1-yne 0.1 0.087116979 0.01288302 Penta-1,4-diene 0.1 0.12165624 -0.021656238 Pentachlorobenzene 0 -0.016151845 0.016151845 pentaethylene glycol 2.03 2.0274768 0.0025232218 Pentafluorobenzene 0.02 0.034472845 -0.014472844 Pentafluoroethane 0.059999999 0.034472845 0.025527155 Pentan-1-ol 0.47999999 0.47894126 0.0010587235 Pentan-2-ol 0.56 0.55657876 0.0034212479 Pentan-2-one 0.50999999 0.43153194 0.078468062 Pentan-3-ol 0.56 0.55665225 0.0033477689 Pentan-3-one 0.50999999 0.50136113 0.0086388718 Pentanal 0.44999999 0.43994278 0.010057219 Pentanamide 0.63999999 0.62496793 0.015032073 Pentane 0 0.056824461 -0.056824461 Pentane-1-thiol 0.20999999 0.21601266 -0.0060126637 Pentyl acetate 0.44999999 0.45903155 -0.0090315379 Pentylamine 0.61000001 0.61696148 -0.0069614886 Pentylbenzene 0.15000001 0.15758944 -0.0075894343 pentylenetetrazole 1.02 1.0436563 -0.02365632 permethrin 0.88 0.89904118 -0.019041162 Perylene 0.41999999 0.41627961 0.0037203927 p-Ethoxyacetanilide 0.86000001 0.85023391 0.0097661037 p-Ethyltoluene 0.18000001 0.16851617 0.01148382 Ph4As+ 1.28 1.28 2.0650148E-14 Ph4P+ 1.24 1.24 2.1538327E-14 phenacetin 0.86000001 0.85023391 0.0097661037 Phenanthrene 0.28999999 0.22030222 0.069697775 Phenetazine 1.0599999 1.0893356 -0.029335529 Phenol 0.30000001 0.34489915 -0.04489914 Phenoxide- 2.1199999 2.1261454 -0.0061453125 Phenyl isocyanate 0.30000001 0.29770374 0.0022962489 Phenylacetic acid 0.56999999 0.56158257 0.008417421 Phenylthiourea 0.79000002 0.71116608 0.078833885 Phenylurea 0.79000002 0.85802728 -0.068027295 Phthalide 0.44999999 0.39899987 0.051000133 Picrate- 1.21 1.21 3.375078E-14 Pinacol 1.01 1.01 3.5527137E-15 Piperazine 1.14 1.1346161 0.0053838729 Piperidine 0.69 0.72572297 -0.035722949 Piperonal 0.64999998 0.64999998 1.2434498E-14 Pirprofen 0.81 0.81666487 -0.0066648801 p-Methoxyacetanilide 0.85000002 0.85000002 8.2156504E-15 Pr4N+ 1.12 1.079729 0.040271092 progesterone 1.14 1.1139886 0.026011311 promazine 1.08 1.091393 -0.011392956 Propan-1-ol 0.47999999 0.44607002 0.033929974 Propan-2-ol 0.56 0.56 8.9928065E-15 Propanal 0.44999999 0.39077893 0.059221078 Propane 0 -9.6034292E-15 9.6034292E-15 Propane-1-thiol 0.20999999 0.22558227 -0.015582271 Propanoic acid 0.44 0.44 2.1926905E-14 Propanone 0.49000001 0.49000001 1.2212453E-14 propiconazole 1.1 1.1119541 -0.01195413 Propionitrile 0.36000001 0.40782204 -0.04782204 Propyl acetate 0.44999999 0.45136613 -0.0013661337 Propyl ether 0.44999999 0.42494303 0.025056984 Propyl formate 0.38 0.37591898 0.004081001 Propylamine 0.61000001 0.61000001 1.54321E-14 Propylbenzene 0.15000001 0.16715904 -0.017159041 Propyne 0.15000001 0.1174095 0.032590501 prosulfuron 1.9 1.8666826 0.033317301 p-Toluene isocyanate 0.30000001 0.28649527 0.013504742 Pyrazine 0.40000001 0.62767339 -0.22767341 Pyrene 0.28999999 0.25579152 0.034208473 Pyridazine 0.61799997 0.62003839 -0.0020383685 Pyridine 0.51999998 0.3772819 0.14271811 Pyridinecarboxaldehyde 0.75999999 0.75999999 1.3655743E-14 Pyrimidine 0.60000002 0.62767339 -0.027673405 Pyrrole 0.28999999 0.32774329 -0.037743293 pyrrolidine 0.60699999 0.63792849 -0.030928489 Pyrrolidinone 0.704 0.72053194 -0.016531913 quinazoline 0.68000001 0.65162432 0.028375663 quinine 1.97 1.9562255 0.013774489 Quinoline 0.54000002 0.40465394 0.13534606 quinoxaline 0.58999997 0.64398932 -0.053989302 Quinuclidine 0.51999998 0.49994496 0.020055041 R-(-)-Butan-2-ol 0.56 0.56 1.2656542E-14 R-(-)-Heptan-2-ol 0.56 0.56238568 -0.0023856584 R-(-)-Hexan-2-ol 0.56 0.5598886 0.00011139028 R-(-)-Pentan-2-ol 0.56 0.55657876 0.0034212479 racemic-1,2-Dichlorohexafluo0.1 0.1 8.7430063E-16 Rb+ 0.28 0.28 5.884182E-15 Reserpine 3.3599999 3.3600805 -0.000080380254 Resorcinol 0.51999998 0.49213204 0.027867969 Resveratrol 0.86000001 0.86301351 -0.003013517 riboflavin 2.6700001 2.6726587 -0.0026585965 Rifampin 5.6799998 5.6799998 1.5010215E-13 Risperidone 2.3399999 2.333678 0.0063220221 Ritanserin 2.05 2.0571132 -0.0071131582 Rivastigmine 1.47 1.4597162 0.01028374 Rizatriptan 1.4400001 1.4667424 -0.02674244 Rofecoxib 1.3 1.2894126 0.010587424 Rolipram 1.09 1.1060972 -0.016097231 Ropindole 1.28 1.2997521 -0.01975213 Ropivacaine 1.33 1.2951117 0.034888402 S-(+)-Butan-2-ol 0.56 0.56 1.2656542E-14 S-(+)-Heptan-2-ol 0.56 0.56238568 -0.0023856584 S-(+)-Hexan-2-ol 0.56 0.5598886 0.00011139028 S-(+)-Pentan-2-ol 0.56 0.55657876 0.0034212479 Saccharin 1.97 1.97 1.8429702E-14 SCN- 1.02 0.99306238 0.026937595 sec-Butyl acetate 0.47 0.41951102 0.050488967 sec-Butylamine 0.63 0.57369536 0.056304652 sec-Butylbenzene 0.16 0.17505148 -0.015051477 serotonin 1.26 1.3021406 -0.042140581 Sevoflurane 0.1 0.099351361 0.00064864167 simazine 0.98000002 1.0297635 -0.049763501 simvastatin 1.86 1.8564291 0.0035709513 Sparteine 1.46 1.4722196 -0.012219645 streptomycin 5.8000002 5.7955885 0.0044116373 Strychnine 2.03 2.0350206 -0.0050206268 Styrene 0.16 0.19745156 -0.037451562 Succinamide 1.13 1.0823864 0.047613584 sucrose 2.8099999 2.8072393 0.0027607335 Sulfonal 1.24 1.2123544 0.027645551 sulfotep 0.88999999 0.89912802 -0.0091280499 sulfur dioxide 0.1 0.1 1.1879386E-14 sulindac 1.28 1.2973078 -0.017307851 sulpiride 1.96 1.9062968 0.053703181 sultopride 1.92 1.92 7.4384943E-14 sumatriptan 1.88 1.8288144 0.051185641 Suprofen 0.99000001 0.98506933 0.0049306713 tebuconazole 1.4400001 1.4400001 2.5313085E-14 tert-Butyl acetate 0.47 0.47 2.6367797E-14 tert-Butyl alcohol 0.60000002 0.60000002 1.2989609E-14 tert-Butylamine 0.70999998 0.70999998 1.0325074E-14 tert-Butylbenzene 0.18000001 0.17301178 0.006988225 testosterone 1.17 1.1804854 -0.010485335 Tetrachloroethylene 0 0.006827293 -0.006827293 Tetrachloromethane 0 0.006827293 -0.006827293 tetracycline 3.29 3.2543814 0.035618551 tetraethylene glycol 1.73 1.7278159 0.0021841894 Tetrafluoromethane 0 0.006827293 -0.006827293 Tetrahydrofuran 0.47999999 0.45241436 0.027585641 Tetrahydropyran 0.55000001 0.57843465 -0.028434662 thiabendazole 0.63999999 0.60596192 0.034038063 thiazole 0.43000001 0.4333154 -0.0033154008 thiophene 0.15000001 0.12031332 0.029686678 Thiophenol 0.16 0.19381924 -0.033819247 thujane 0.14 0.18176408 -0.041764073 thymine 0.79000002 0.79000002 1.9206858E-14 Toluene 0.14 0.14086683 -0.0008668346 Toluene-2,4-diisocyanate 0.44999999 0.43167654 0.018323451 Toluene-2,6-diisocyanate 0.44999999 0.42787564 0.022124352 trans,trans-Hexa-2,4-diene 0.1 0.13508834 -0.035088338 trans-1,2-Dichloroethene 0.050000001 0.062118396 -0.012118396 trans-1,2-Dichlorohexafluoro0.1 0.1 8.7430063E-16 trans-But-2-ene 0.050000001 0.050000001 9.1177066E-15 trans-cinnamic acid 0.57999998 0.53389144 0.046108536 trans-Penta-1,3-diene 0.1 0.079797238 0.020202765 Triacetin 1.35 1.3547767 -0.0047767563 triadimefon 1.24 1.1908786 0.049121317 triadimenol 1.28 1.2981334 -0.018133363 Triazole 0.7385 0.7385 1.6209256E-14 Tribromomethane 0.059999999 0.034472845 0.025527155 Trichloroethylene 0.029999999 0.034472845 -0.0044728443 Trichloromethane 0.02 0.034472845 -0.014472844 Triethanolamine 1.45 1.4452791 0.0047209109 Triethyl citrate 1.49 1.4318491 0.058150917 Triethyl phosphate 1.0599999 1.0585134 0.0014866064 Triethylamine 0.79000002 0.68427753 0.10572245 triethylene glycol 1.42 1.4541651 -0.034165062 Triethylthiourea 1.0700001 1.0263488 0.043651115 Trifluoromethane 0.029999999 0.034472845 -0.0044728443 Triiodomethane 0.25999999 0.25999999 1.9984014E-15 Trimethylamine 0.67000002 0.67000002 1.2323476E-14 Trional 1.24 1.2676456 -0.027645551 Undecan-1-ol 0.47999999 0.48416987 -0.0041698623 Undecan-2-one 0.50999999 0.52689201 -0.016892012 uracil 1.02 1.0280999 -0.0080999043 Urea 0.83999997 0.82809794 0.011902077 Valeronitrile 0.36000001 0.35935616 0.00064382749 Vanillic acid 0.72000003 0.70861948 0.011380506 Vanillin 0.68000001 0.72014701 -0.040146988 Venlafaxine 1.52 1.5149586 0.0050413846 Verapamil 2.51 2.51 5.2313709E-13 Viloxazine 1.23 1.2114915 0.018508593 Vinclozolin 0.80000001 0.80000001 1.3655743E-14 Warfarin 1.5700001 1.5663093 0.0036907035 Water 0.34999999 0.28019673 0.069803283 xanthene 0.23 0.25277233 -0.022772318 Xenon 0 0.006827293 -0.006827293 Xylitol 1.4299999 1.4289656 0.0010344865 Zaleplon 1.85 1.85 3.9745984E-14 Zeranol 1.2 1.2258048 -0.02580476 Zidovudine 1.83 1.83 1.0835777E-13 Zimeldine 1.34 1.3226031 0.017396899 Ziprasidone 1.75 1.7232575 0.02674244 Zolpidem 1.53 1.53 2.9531932E-14 Zopiclone 2.23 2.2271938 0.0028061066 ____________________________________________________________________ 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:-0.15 ; 5.8 ; 4.002602 ; 822.881599999999 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 11:26:01 AM 6/5/2020 ;