_____________________________________________________________________________ Model of Lit_density_ _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 1624 2242.92121 F=314.7742 Mean 1 2017.77991 rsquare=0.98014 Total (corrected) 1623 225.1413 s=0.05645 Regression 220 220.67055 1.00305 Residual 1403 4.47075 0.00319 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = -0.2325063 0.0150671 15.4314 0 mw/mv 0.7290456 0.00933982 78.0577 0 Number of H atoms -0.008899905 0.000466759 19.0675 0 Number of N atoms 0.03842223 0.00247243 15.5403 0 Number of C atoms 0.01778665 0.000933491 19.0539 0 Number of Cl atoms -0.07240437 0.00462713 15.6478 0 Number of Br atoms -0.2359781 0.0162887 14.4872 8.40779E-45 Number of F atoms -0.0451681 0.00331199 13.6377 3.57125E-40 Number of Si atoms -0.07947234 0.026838 2.96119 0.00310903 Number of Al atoms 0.8447411 0.0594054 14.2199 2.46629E-43 Number of P atoms 0.04386849 0.00755284 5.80821 0.00000000758302 Number of C(H)(F)(F)(Cl) 2.060243 0.0570945 36.0848 0 Number of B#P pairs2.068965 0.0570876 36.2419 0 Number of C(H)(CH3)(CH3)(CH3) 1.422557 0.0566455 25.1133 0 Number of O-Al(=O) pairs 0.8308625 0.0657362 12.6393 5.38085E-35 Number of Al#P pairs 1.229201 0.0824133 14.9151 0 Number of C(OH)*N* pairs 0.1662788 0.00950158 17.5001 0 Number of C(F)(F)(F)(Br) -0.8138311 0.0588696 13.8243 3.55551E-41 Number of C(H)(H)-P(=O)(OH)(OH) pairs -0.9445382 0.0575088 16.4242 0 Number of C(H)(OH)!-C(H)(OH)! pairs 0.09459952 0.00577227 16.3886 0 Number of I(I) 1.123645 0.0659876 17.0281 0 Number of C*-C(=O)(OH) pairs 0.1397937 0.0105346 13.27 3.13815E-38 Number of S(=O)(=O)0.8902867 0.0574938 15.4849 0 Number of C(=O)=C(H)(H) pairs 0.9463717 0.0565198 16.7441 0 Number of C(#N)-S(H) pairs 0.7952619 0.0566094 14.0482 2.1594E-42 Number of B!-O* pairs 0.29353 0.0190531 15.4059 0 Number of C(=O)(OH)-C(H)(NH2) pairs 0.1808232 0.0204518 8.84145 2.40794E-18 Number of C*C* pairs -0.01314861 0.000757164 17.3656 0 Number of C(H)*C(OH)* pairs 0.02659598 0.00439587 6.05022 0.0000000017923 Number of C(=O)(CH3)-N(H) pairs 0.1015793 0.0350247 2.90022 0.00377925 Number of C(H)(H)-C(=O)(OH) pairs 0.07095011 0.0084816 8.36518 1.27605E-16 Number of C(H)=C(H)(H) pairs -0.02794634 0.0067489 4.14087 0.0000363772 Number of C(=O)(OH)-C(H)(NH2)(CH3) pairs 0.3923199 0.0565456 6.93811 5.72145E-12 Number of C(H)(H)-N(H)(CH3) pairs 0.1226767 0.0352744 3.47779 0.000518912 Number of Al(Cl)(Cl)(Cl) 0.3358149 0.0828472 4.05342 0.000052862 Number of C(H)*C(Br)* pairs 0.08920422 0.00930915 9.58243 3.40632E-21 Number of C(H)(H)-C(H)(H)(OH) pairs 0.05714579 0.00398421 14.3431 5.1848E-44 Number of C(NH2)-N(H)(NH2) pairs 0.5420884 0.0409834 13.227 5.25767E-38 Number of N(=O)-O pairs -0.145025 0.0327516 4.42802 0.0000101452 Number of C(=O)!-O! pairs 0.04518847 0.00858838 5.26158 0.00000016185 Number of C(Cl)*N* pairs -0.02315428 0.0081171 2.85253 0.00439221 Number of C(H)*C(Cl)* pairs 0.03097512 0.00398449 7.77392 1.34173E-14 Number of C*C(=O)* pairs 0.04135612 0.0122872 3.36578 0.000781083 Number of C*-O! pairs 0.02870447 0.00808283 3.55129 0.000394293 Number of C(OH)!=C(OH)! pairs 0.4533948 0.0494066 9.17681 1.30913E-19 Number of C(H)(OH)-C(H)(H)(OH) pairs 0.09352966 0.0169543 5.51659 0.0000000401606 Number of C(H)!-C(=O)(OH) pairs 0.07123547 0.0217669 3.27265 0.00108782 Number of C*-C(=O) pairs -0.05069844 0.00299681 16.9174 0 Number of C*-C(=O)(NH2) pairs 0.2361653 0.0402896 5.86169 0.0000000055388 Number of C(OH)*C(Cl)* pairs 0.08358809 0.0202477 4.12828 0.0000384059 Number of B(H)*N(H)* pairs 0.02130676 0.00951702 2.23881 0.0253036 Number of B(OH)(OH)(OH) 0.4790424 0.0565835 8.46612 5.59135E-17 Number of B(=S)-S pairs 0.1839985 0.0283145 6.49838 0.000000000107717 Number of C(=O)*C(Br)* pairs 0.7159944 0.118417 6.0464 0.00000000183436 Number of C(=O)!-N(Br)! pairs 0.2504044 0.0289288 8.65588 1.15754E-17 Number of C(OH)*C(OH)* pairs 0.1621491 0.0338178 4.79478 0.00000177756 Number of N!-S pairs 0.3946506 0.0584687 6.74978 2.05465E-11 Number of C(=O)(OH)(OH) 0.3047645 0.0568136 5.36429 0.0000000929901 Number of C*C(F)* pairs 0.05656107 0.0133007 4.25249 0.0000223453 Number of C(=O)-C(OH)! pairs 0.1594711 0.0574949 2.77366 0.00560645 Number of C(H)(H)(H)(Cl) -0.2366774 0.0566514 4.17778 0.0000310025 Number of C(Cl)*C(Cl)* pairs 0.09426197 0.00816947 11.5383 1.17168E-29 Number of C(OH)-C(H)(H) pairs 0.110097 0.0194264 5.66738 0.000000017127 Number of C(H)(F)-C(F)(F)(F) pairs -0.07410233 0.0278372 2.66199 0.00784466 Number of C(F)(F)(Cl)(Cl) -0.2311432 0.0573614 4.0296 0.0000584574 Number of C(H)(Cl)=C(H)(Cl) pairs -0.1562593 0.05699 2.74187 0.00617614 Number of C(H)(F)(Cl)(Cl) -0.2111059 0.0571204 3.69581 0.000226471 Number of C(F)(F)(Cl)-C(F)(F)(Cl) pairs -0.2132257 0.0580379 3.6739 0.000246628 Number of C!-C(H)(OH)! pairs 0.1403443 0.0264243 5.31118 0.000000123995 Number of C(H)(H)(F)-C(H)(H)(F) pairs -0.2111935 0.0568242 3.71661 0.000208763 Number of N(=O)(=O)-N(=O)(=O) pairs -0.2659964 0.0572458 4.64656 0.00000364767 Number of N(=O)-N(=O)(=O) pairs -0.2484165 0.0571383 4.34763 0.0000146168 Number of C-C(#N) pairs 0.3898388 0.0565985 6.8878 8.0759E-12 Number of C(H)(OH)-C(H)(OH) pairs 0.05721766 0.0206595 2.76956 0.00567705 Number of C*-C(H)(OH) pairs 0.1120859 0.0360601 3.10831 0.00191427 Number of C(OH)!-C(H)(OH)! pairs 0.3020204 0.0568359 5.3139 0.000000122188 Number of C(=O)(OH)-C(H)(H)(NH2) pairs 0.484752 0.0565723 8.56871 2.39557E-17 Number of H(I) -0.5558314 0.0616058 9.02239 5.0637E-19 Number of O(H)(OH) 0.2986503 0.0566541 5.27147 0.000000153503 Number of C*C(I)* pairs 0.2587659 0.0309625 8.35739 1.35943E-16 Number of C(H)(H)(I)(CH3) -0.1715177 0.0588328 2.91534 0.00360172 Number of C(H)(I)(I)(I) 0.5084332 0.0753216 6.75017 2.04928E-11 Number of C(H)(H)(H)(I) -0.267045 0.0438063 6.09604 0.0000000013558 Number of C(H)(I)(CH3)(CH3) -0.1337503 0.0588326 2.2734 0.023132 Number of C(H)(H)-S(=O)(=O)(OH) pairs 0.2273634 0.0568904 3.99651 0.0000671629 Number of Li(I) 0.4390818 0.067627 6.4927 0.000000000111755 Number of C(H)(OH)-C(=O)(OH) pairs 0.1859355 0.0252165 7.37357 2.63604E-13 Number of N(CH3)!-S! pairs -0.3671045 0.0566773 6.4771 0.00000000012361 Number of N(=O)(OH)-0.4381432 0.0568513 7.70683 2.23183E-14 Number of N(=O)(#N)0.5393777 0.0568454 9.4885 8.02757E-21 Number of C(=O)(NH2)-C(=O)(NH2) pairs 0.3673401 0.056722 6.47615 0.000000000124375 Number of O(=O)(=O)0.678914 0.0569592 11.9193 1.84931E-31 Number of C(F)(F)-C(F)(F) pairs 0.07597809 0.0115926 6.554 7.50286E-11 Number of C(Cl)(Cl)(=O) -0.2489356 0.0571694 4.35435 0.0000141806 Number of P(H)(H)(H) 0.3282027 0.056933 5.76472 0.00000000977145 Number of P(=O)(OH)(OH)(OH) 0.4198622 0.0572066 7.3394 3.37669E-13 Number of P(Cl)(Cl)(Cl) -0.1567313 0.0579142 2.70627 0.00687571 Number of P(Cl)(Cl)(Cl)(=O) -0.1461632 0.0579374 2.52278 0.0117381 Number of C(=O)!-N(H)! pairs 0.07304986 0.0253503 2.88162 0.00400841 Number of C(=S)!-N(H)! pairs -0.6968973 0.0620294 11.235 2.94154E-28 Number of N(H)!-S(=O)(=O)! pairs -0.7364084 0.0620143 11.8748 3.0198E-31 Number of C*-S(=O)(=O)(NH2) pairs -0.2832404 0.0567305 4.99273 0.000000659402 Number of C(CH3)!-N(H)! pairs -0.4960434 0.0634137 7.82234 9.27015E-15 Number of C(F)=C(H)(H) pairs -0.3261632 0.0576977 5.65296 0.0000000185976 Number of C(F)(Cl)(Cl)(Cl) -0.1758073 0.0576321 3.05051 0.00232152 Number of C(=O)*N(Cl)* pairs 0.08860229 0.00965071 9.18091 1.26259E-19 Number of C(H)-N(=O)(=O) pairs -0.07883923 0.0191 4.1277 0.000038501 Number of C(H)!-N* pairs -0.3906914 0.0683849 5.71313 0.0000000131705 Number of C(H)(H)=C(H)(Cl) pairs -0.2280722 0.056618 4.02827 0.0000587857 Number of C(H)-C(H)(H) pairs -0.007993998 0.000549275 14.5537 2.8026E-45 Number of C(H)!-C(H)(OH) pairs -0.2257425 0.0281566 8.01741 2.04702E-15 Number of C(H)(H)-C(H)(OH)(CH3) pairs 0.05020816 0.0121029 4.14846 0.0000352053 Number of C*-C! pairs -0.07387092 0.0155918 4.7378 0.00000234899 Number of C(H)!=C(H)! pairs -0.02486916 0.00723174 3.43889 0.000598882 Number of C(H)(H)!-C(H)(H)! pairs 0.005441948 0.00150278 3.62124 0.000302204 Number of C(H)*C(CH3)* pairs -0.012302 0.00330333 3.72411 0.000202704 Number of C(H)(H)(H) -0.08622076 0.0400189 2.1545 0.0313478 Number of C(Cl)(=O)(CH3) -0.1506801 0.0566587 2.65943 0.00790424 Number of C(=O)(CH3)-N! pairs 0.1061006 0.0412386 2.57285 0.0101747 Number of C(H)*N* pairs -0.02097281 0.004874 4.303 0.0000178559 Number of C(=O)-O(CH3) pairs 0.02106584 0.00821198 2.56526 0.0103991 Number of C(H)-C(H)(H)(OH) pairs 0.0554769 0.0154659 3.58705 0.000344362 Number of C(H)-C(H)(H)(Cl) pairs 0.4555781 0.0569405 8.00096 2.32804E-15 Number of C(H)(H)-Si(Cl)(Cl)(Cl) pairs 0.1592329 0.0476016 3.34512 0.00084123 Number of Al(I)(I)(I) 0.2243685 0.0972212 2.30782 0.0211347 Number of C*C(NH2)* pairs 0.06042194 0.0163684 3.69139 0.00023041 Number of C(H)(NH2)-C(H)(H)(OH) pairs 0.2742996 0.0600164 4.57041 0.00000523601 Number of C(OH)*C(NH2)* pairs 0.1779933 0.0566759 3.14054 0.00171675 Number of C*-C(H) pairs -0.04893975 0.0101816 4.80669 0.00000167634 Number of C(H)(CH3)-N pairs -0.04083908 0.00738228 5.53204 0.0000000368375 Number of C!=C(OH)* pairs 0.1769661 0.0568305 3.11393 0.0018784 Number of C(H)(H)!-C(H)(OH)! pairs 0.03031191 0.0101327 2.9915 0.00281796 Number of O-P(=O) pairs -0.02419162 0.00907032 2.66712 0.00772651 Number of C(=S)(=S)-0.2704686 0.0570163 4.74371 0.00000228245 Number of C(Cl)!-C(Cl)(Cl)! pairs 0.1353561 0.0162956 8.30627 2.05699E-16 Number of C(=O)(OH)-C(H)(H)(Cl) pairs 0.2517425 0.0567048 4.43953 0.00000962383 Number of C(H)(H)(Cl)(CH3) -0.1178746 0.0566345 2.08132 0.0375608 Number of C(=O)*C(Cl)* pairs 0.5104449 0.0796052 6.4122 0.000000000187604 Number of C(=O)-C(H)(OH) pairs 0.06526376 0.0284609 2.2931 0.0219694 Number of C(H)(Br)-C(H)(H)(Cl) pairs 0.4360538 0.0621694 7.01396 3.38828E-12 Number of C(H)(H)(Br)-C(H)(H)(Br) pairs 0.3402992 0.0616731 5.51779 0.0000000398915 Number of C(H)(CH3)-C(H)(H)(OH) pairs 0.05112241 0.0162292 3.15003 0.0016623 Number of C(H)(H)(OH)-C(H)(H)(OH) pairs 0.1660713 0.0565601 2.93619 0.00336947 Number of C-C(H)(H) pairs 0.02309743 0.011108 2.07934 0.0377425 Number of C(=O)(OH)-C(H)(H)(OH) pairs 0.1704732 0.0566207 3.01079 0.00264589 Number of C(H)(#N) -0.1405383 0.0565659 2.48451 0.0130732 Number of S(H)(H) 0.1896797 0.0566714 3.34701 0.000835543 Number of C(H)*O* pairs 0.1875999 0.0468766 4.00199 0.0000656408 Number of C(=O)=N(CH3) pairs -0.161108 0.056535 2.8497 0.00443124 Number of C(=O)(OH)-C(NH2)(CH3) pairs 0.2547597 0.0565526 4.50483 0.00000711725 Number of C(=O)-C(F)(F) pairs 0.2092583 0.0666199 3.14108 0.00171363 Number of P(Cl)(Cl)(Cl)(Cl)(Cl) 0.4327424 0.0598233 7.23368 7.21664E-13 Number of O*P(=O)* pairs 0.01083797 0.00522748 2.07327 0.0383049 Number of S(=O)(=O)(NH2)(NH2) 0.1156665 0.0570451 2.02763 0.0427609 Number of S(=O)(=O)(OH)(OH) 0.1746393 0.0574875 3.03787 0.00242059 Number of C(H)(Br)(Br)-C(H)(Br)(Br) pairs 0.6185434 0.0759644 8.14255 7.63298E-16 Number of C-N(=O)(=O) pairs -0.05177543 0.0144208 3.59034 0.000340077 Number of C(NH2)*C(NH2)* pairs 0.08660855 0.0285879 3.02955 0.00248783 Number of C(NH2)-C(H)(H)(OH) pairs 0.09638279 0.0188612 5.1101 0.000000360069 Number of C(H)=C(H)(Cl) pairs -0.4919577 0.0801879 6.13506 0.00000000106738 Number of C(=O)*O* pairs -0.2704834 0.0469075 5.76631 0.00000000968123 Number of C(=O)-C(Cl)(Cl)(Cl) pairs 0.1395746 0.0304028 4.59085 0.00000475437 Number of C(OH)!-C(CH3)(CH3)! pairs 0.09202322 0.0400945 2.29516 0.021851 Number of C*-C(H)(H) pairs -0.01803127 0.00727829 2.47741 0.0133353 Number of C(=O)(NH2)(CH3) 0.143213 0.0565436 2.53279 0.0114094 Number of C(=O)-C(H)(H)(Cl) pairs 0.1172029 0.0239147 4.90088 0.00000104943 Number of I atoms -0.150006 0.0226757 6.61528 5.02075E-11 Number of C(H)(NH2)-C(H)(H)(CH3) pairs -0.1972307 0.082445 2.39227 0.0168577 Number of C(Cl)*C(NH2)* pairs -0.04189691 0.0193954 2.16015 0.0309074 Number of C(H)!=N! pairs -0.1027981 0.0212578 4.83579 0.00000145174 Number of C(H)(H)-C(H)(H)(Br) pairs 0.1527566 0.0312227 4.89249 0.00000109448 Number of C(CH3)*N(H)* pairs -0.3153509 0.0989907 3.18566 0.00147168 Number of C(=O)(CH3)-C(H)(H)(Br) pairs 0.18344 0.0578029 3.17354 0.00153414 Number of C(H)(CH3)-N(H) pairs -0.1723996 0.0452936 3.80627 0.000146321 Number of C(H)(H)-S(=O)(=O) pairs 0.1355674 0.0569356 2.38107 0.0173774 Number of C(H)(H)-C(OH)(CH3)(CH3) pairs 0.03742765 0.0140152 2.67051 0.00764928 Number of C(H)(H)(H)(F) -0.1147121 0.0566112 2.02631 0.042896 Number of C(OH)!-C(=O)(OH) pairs -0.1062883 0.0416615 2.55124 0.0108252 Number of C(=O)(OH)-C(H)(OH)(CH3) pairs 0.1218515 0.0565698 2.154 0.0313869 Number of C(H)(H)(OH)(OH) 0.1480233 0.0565926 2.6156 0.00898976 Number of C(=O)-C(H)(Cl)(Cl) pairs 0.1973133 0.0591386 3.33646 0.000867696 Number of C(OH)!=C(CH3)! pairs -0.1366038 0.0571197 2.39153 0.0168914 Number of C(=S)(NH2)(NH2) 0.1242597 0.0567491 2.18963 0.0286927 Number of C(=O)(NH2)(NH2) 0.1344963 0.0566934 2.37234 0.0177917 Number of C(H)(NH2)-C(H)(CH3)(CH3) pairs 0.16932 0.0600138 2.82135 0.00484044 Number of C-N! pairs 0.1366334 0.0407635 3.35185 0.000821165 Number of O-P(=S) pairs -0.02769855 0.0103587 2.67394 0.00757188 Number of C(H)-C(H)(OH) pairs 0.1452939 0.0440264 3.30016 0.000987259 Number of C(F)(=O)(CH3) -0.1236909 0.0566182 2.18465 0.0290573 Number of C(H)!-N! pairs 0.05502253 0.0189636 2.90148 0.00376406 Number of O-S(=O)(=O)(OH) pairs -0.1272352 0.031404 4.05157 0.0000532794 Number of C(H)(H)-C(H)(H)(Cl) pairs 0.04143953 0.00953296 4.34698 0.00001466 Number of C(=O)-C(H)(CH3) pairs 0.1072508 0.0308854 3.47254 0.000529086 Number of C*-C(H)(CH3) pairs -0.04655359 0.0219081 2.12495 0.0337412 Number of C(H)*C(=O)* pairs 0.0324941 0.0125644 2.5862 0.00979036 Number of C(Br)*C(CH3)* pairs 0.1858514 0.0391375 4.74868 0.00000222777 Number of C(Cl)-C(H)(H) pairs 0.1143244 0.0335805 3.40449 0.000679023 Number of C(H)(H)-C(OH)(CH3) pairs 0.07123192 0.0287132 2.48081 0.0132091 Number of C(H)(H)(=O) 0.1265836 0.0565299 2.23923 0.0252758 Number of Li atoms -0.0734852 0.0285771 2.57148 0.0102149 Number of C(H)(Cl)(Cl)-C(Cl)(Cl)(Cl) pairs 0.1945909 0.0594033 3.27576 0.001076 Number of C(H)(H)(OH)-C(H)(OH)(CH3) pairs 0.1305616 0.0565554 2.30856 0.0210931 Number of C(H)(H)(OH)-C(Cl)(Cl)(Cl) pairs 0.1593287 0.0575278 2.76959 0.00567652 Number of C(H)-O pairs -0.03195601 0.00612387 5.21827 0.000000203866 Number of C(H)(H)-C(H)(H)(CH3) pairs 0.01333318 0.00317402 4.20072 0.0000280522 Number of C(H)(H)-C(H)(OH) pairs 0.03281952 0.0106145 3.09195 0.00202233 Number of C*N* pairs -0.01862655 0.00583726 3.19098 0.00144505 Number of C*-C(H)(H)(Br) pairs 0.1608821 0.0580148 2.77312 0.00561568 Number of C(=O)*N(H)* pairs -0.05012436 0.0193691 2.58785 0.00974377 Number of C(H)=C(Cl)(Cl) pairs 0.1495821 0.0360775 4.14614 0.00003556 Number of N(=O)(=O)-O(CH3) pairs -0.1188238 0.056715 2.0951 0.0363164 Number of C(H)(CH3)-C(H)(OH)(CH3) pairs 0.07514855 0.0328189 2.2898 0.0221609 Number of C(H)(H)-C(=O)(=O) pairs -1.342345 0.0912254 14.7146 0 Number of C(H)(Cl)(Cl)-C(H)(Cl)(Cl) pairs 0.1436913 0.0583358 2.46317 0.0138744 Number of C(H)!-C(H)(H)! pairs 0.005925027 0.00208535 2.84126 0.00454968 Number of C(H)(H)-N pairs -0.01168719 0.00496118 2.35573 0.0186048 Number of C(H)(Br)(Br)(Br) 0.1430293 0.067468 2.11996 0.0341611 Number of C*-N(H) pairs 0.02481757 0.0120632 2.05729 0.0398177 Number of C(H)!-O pairs -0.01316136 0.00623565 2.11066 0.0349538 Number of C-C(Cl)(Cl)(Cl) pairs 0.1229857 0.0580207 2.11969 0.034184 Number of C*-C(Cl)(Cl)(Cl) pairs 0.1197088 0.0576348 2.07702 0.0379564 ------------------------------------------------------------------ note: response variable: Lit_density_ Printout of response values, predicted values and residuals: observed predicted residual abrine 1.272 1.311097 -0.03909678 abscisic acid 1.193 1.18784 0.005159538 aceanthrylene 1.246 1.092552 0.153448 acenaphthene 1.222 1.091699 0.1303013 acetal 0.831 0.844699 -0.01369904 acetaldehyde 0.783 0.8839616 -0.1009616 acetaldehyde ethyl phenyleth0.96 0.9563756 0.003624407 acetaldehyde phenethyl propy0.95 0.9579917 -0.00799166 acetaldoxime 0.966 0.9809769 -0.01497689 acetamide 1.159 1.159 -5.306866E-14 acetaminophen 1.293 1.348526 -0.05552574 acetanilide 1.219 1.238677 -0.01967709 acetanisole 1.094 1.075763 0.01823708 acetic acid 1.05 1.050385 -0.0003848871 acetic anhydride 1.082 1.103791 -0.02179093 acetochlor 1.127 1.14393 -0.01692964 acetol 1.08 0.9885931 0.09140693 acetone 0.791 0.8568999 -0.06589988 acetone cyanohydrin 0.932 0.9427283 -0.01072835 acetonitrile 0.787 0.7616125 0.02538744 acetonylacetone 0.973 0.9549304 0.01806956 acetophenone 1.028 1.07331 -0.04531045 acetyl bromide 1.663 1.66926 -0.006259657 4-acetylbutyric acid 1.09 1.093209 -0.003208744 acetyl cedrene 1.0025 0.9898407 0.01265939 acetyl chloride 1.104 1.104 -4.52971E-14 2-acetylcyclohexanone 1.078 1.025663 0.05233733 2-acetylcyclopentanone 1.043 1.043848 -0.0008479821 3-acetyl-2,5-dimethylfuran 1.038 1.041969 -0.003969183 acetylene 0.618 0.6148742 0.003125772 acetyl fluoride 1.032 1.032 -7.438494E-14 1-acetylindole 1.387 1.304288 0.08271231 1-acetyl-3-methylpiperidine 0.974 1.056712 -0.08271231 2-acetylpyridine 1.0818 1.089662 -0.007861888 3-acetylpyridine 1.102 1.086024 0.01597569 4-acetylpyridine 1.095 1.088235 0.006765101 4-acetylpyridine 1.111 1.084456 0.02654399 2-acetylthiophene 1.168 1.150377 0.0176226 acrylic acid 1.051 1.042117 0.00888292 acrylonitrile 0.806 0.8805661 -0.0745661 acryloyl chloride 1.114 1.201141 -0.08714152 aderbasib 1.38 1.45895 -0.07895014 adiponitrile 0.951 0.9780128 -0.02701282 alachlor 1.133 1.151647 -0.01864744 L-Alanine 1.424 1.424 -3.130829E-14 dl-alaninol 0.943 0.8840249 0.05897516 allethrin 1.01 0.9922304 0.01776964 allicin 1.112 1.055386 0.05661374 allyl acetate 0.9277 0.934777 -0.007076995 allyl alcohol 0.854 0.8747272 -0.02072725 allylamine 0.76 0.7797017 -0.01970173 allyl amyl glycolate 0.9385 0.9266036 0.01189646 allylbenzene 0.892 0.8933675 -0.001367476 allyl bromide 1.398 1.369316 0.02868438 allyl chloride 1.45154 1.45154 -1.953993E-14 allyl cyanide 0.8341 0.854007 -0.01990699 allyl disulfide 1.008 0.9851732 0.02282686 allyl ether 0.805 0.7867311 0.01826889 allyl ethyl ether 0.765 0.7812854 -0.01628545 allyl hexanoate 0.887 0.8761588 0.01084127 allyl iodide 1.837 1.941141 -0.1041406 allyl isothiocyanate 1.024 1.077408 -0.05340794 allyl methacrylate 0.938 0.9422244 -0.004224359 N-allylmethylamine 0.741 0.8891935 -0.1481935 allyl sulfide 0.888 0.8556305 0.03236952 allyltrichlorosilane 1.211 1.245671 -0.03467059 alumina 4.03 4.03 -1.953993E-14 aluminum bromide 3.205 3.192857 0.01214348 aluminum chloride 2.36 2.36 -5.462297E-14 aluminum iodide 3.98 3.98 1.119105E-13 aluminum phosphide 2.85 2.85 -2.664535E-15 aluminum sulfate 2.672 2.678072 -0.006071739 amidosulfuron 1.5 1.547641 -0.04764108 2'-aminoacetophenone 1.118 1.168848 -0.05084763 a-Aminoadipic acid 1.333 1.382635 -0.04963475 3-aminobenzoic acid 1.51 1.369751 0.1402492 p-aminobenzoic acid (PABA) 1.374 1.346715 0.02728507 3-amino-5-bromobenzotrifluor1.697 1.642395 0.0546046 2-amino-1-butanol 0.943 0.943 -3.552714E-14 4-amino-1-butanol 0.967 0.9234685 0.04353146 aminocyclopyrachlor 1.134 1.456747 -0.3227473 aminoethyl ethanolamine 1.03 0.9926536 0.03734634 aminoethylpiperazine 0.984 0.9849969 -0.0009969034 aminoguanidine 1.72 1.725452 -0.00545215 a-Aminoisobutyric acid 1.09 0.9937121 0.09628798 2-amino-2-methyl-1-propanol 0.934 0.8652011 0.06879899 aminooxyacetic acid 1.375 1.294704 0.08029553 o-aminophenol 1.326 1.326 -2.531308E-14 p-aminophenol 1.13 1.17474 -0.04474026 2-aminopropanol 0.943 0.8837028 0.05929725 aminopropionitrile 0.952 0.9472579 0.004742097 N-Aminopropylmorpholine 0.987 0.9748645 0.0121355 amitraz 1.128 1.124052 0.003948446 amyl acetate 0.876 0.8881401 -0.01214012 n-amylamine 0.766 0.7644466 0.00155334 n-amyl butyrate 0.87 0.8786823 -0.008682285 amyl chloride 0.8828 0.9205883 -0.03778835 amyl ether 0.77924 0.7864142 -0.00717419 t-amyl methyl ether 0.7656 0.7564552 0.00914478 amyl nitrite 0.872 0.8289942 0.04300584 anabasine 1.0455 1.063461 -0.01796097 anemonin 1.45 1.367721 0.08227943 anethole 0.988 0.9493774 0.03862261 anilazine 1.611 1.420801 0.1901987 aniline 1.0216 1.032326 -0.01072619 p-anisaldehyde 1.119 1.114713 0.004287275 anise alcohol 1.113 1.052989 0.06001089 p-anisic acid 1.385 1.321095 0.06390517 anisole 0.995 1.010858 -0.01585768 anthracene 1.25 1.149356 0.1006444 anthraquinone 1.43 1.454782 -0.02478239 arecoline 1.0495 1.08478 -0.03528021 aristolochic acid 1.571 1.589522 -0.01852201 ascaridole 1.01 0.9600689 0.04993114 ascorbic acid [vitamin C] 1.65 1.626588 0.02341237 asparagusic acid 1.5 1.422049 0.0779513 aspirin 1.4 1.355281 0.04471866 atrazine 1.187 1.187857 -0.0008569051 avobenzone 1.037 1.046261 -0.009260909 azamethiphos 1.6 1.588542 0.01145764 azelaic acid 1.225 1.14445 0.08054976 azepane 0.825 0.8715898 -0.04658981 azetidine 0.847 0.8891234 -0.04212336 aziridine 0.8321 0.9280481 -0.09594809 azocane 0.896 0.8711157 0.0248843 balinol 0.916 0.8831308 0.03286923 BANAMITE 1.44 1.479404 -0.03940395 behenyl alcohol 0.805 0.8239489 -0.01894889 benalaxyl 1.27 1.230565 0.03943501 bendiocarb 1.25 1.258558 -0.008558257 benfuracarb 1.142 1.210896 -0.06889555 bensulide 1.224 1.24535 -0.02134956 benzaldehyde 1.044 1.079109 -0.03510911 benzamide 1.341 1.389503 -0.04850279 benzene 0.874 0.9542895 -0.0802895 benzestrol 1.063 1.062438 0.0005616697 benzidine 1.25 1.175954 0.07404551 benzocaine 1.17 1.085574 0.08442645 benzo[b]fluoranthene 1.286 1.224997 0.06100265 benzo[j]fluoranthene 1.286 1.203876 0.08212362 benzo[k]fluoranthene 1.286 1.217076 0.068924 benzoic acid 1.08 1.292971 -0.2129708 benzonitrile 1.01 1.083596 -0.07359627 benzo[ghi]perylene 1.378 1.240962 0.137038 benzophenone 1.11 1.046834 0.06316575 1,4-benzoquinone 1.318 1.322698 -0.004697674 benzotrichloride 1.3756 1.3756 -1.023626E-13 benzotrifluoride 1.1886 1.242852 -0.05425251 benzoyl chloride 1.207 1.226366 -0.01936561 benzthiazole 1.246 1.230044 0.0159562 benzyl acetate 1.04 1.05936 -0.0193599 benzyl alcohol 1.045 1.014865 0.03013455 benzylamine 0.983 0.9996939 -0.01669393 benzyl benzoate 1.112 1.109309 0.002690802 benzyl bromide 1.438 1.438 -3.397282E-14 benzyl 2-bromoethyl ether 1.36 1.296295 0.06370506 benzyl butyrate 1.009 1.068484 -0.0594839 benzyl chloride 1.1 1.096781 0.003219182 benzyl cyanide 1.0214 1.037007 -0.01560693 benzyl ether 1.0428 1.133221 -0.09042145 benzyl ethyl ether 0.949 0.9488955 0.0001045051 benzyl formate 1.081 1.088607 -0.007606634 benzylideneacetone 1.0377 1.008314 0.02938563 benzyl methyl ether 0.987 0.9682432 0.01875678 benzyl salicylate 1.17 1.182773 -0.01277255 benzyl 2,2,2-trichloroacetim1.359 1.359 -9.237056E-14 benzyltrichlorosilane 1.28 1.245329 0.03467059 2-benzyl-4,4,6-trimethyl-1,30.997 0.9945056 0.002494385 BHT 1.048 1.048 -7.593925E-14 bifenthrin 1.212 1.105734 0.1062658 bioallethrin 1.009 0.9922304 0.01676959 biphenyl 0.992 1.076127 -0.08412744 bisphenol A 1.2 1.223593 -0.02359298 bithionol 1.73 1.690043 0.03995733 borazine 0.84 0.84 -2.298162E-14 boric acid 1.435 1.435 -2.930989E-14 d-borneol 1.011 0.9380089 0.07299115 boron phosphate 2.52 2.52 -2.664535E-15 boron phosphide 2.9 2.9 -2.664535E-15 boron sulfide 1.55 1.55 -6.394885E-14 boron trichloride 1.326 1.428989 -0.1029894 brassidic acid 0.8585 0.8960073 -0.03750728 bromacil 1.8 1.8 4.32987E-14 p-bromoacetanilide 1.72 1.644797 0.07520283 bromoacetone 1.634 1.634 5.107026E-15 3-bromoaniline 1.58 1.590964 -0.0109642 2-bromobenzaldehyde 1.585 1.498751 0.08624916 3-bromobenzaldehyde 1.587 1.588997 -0.001997477 bromobenzene 1.491 1.592097 -0.1010969 4-bromobenzoic acid 1.894 1.766293 0.1277071 1-bromobutane 1.276 1.329876 -0.05387627 bromochloromethane 1.991 2.011753 -0.0207528 bromodichloromethane 1.98 1.996531 -0.01653068 bromoethane 1.46 1.487924 -0.02792346 bromoform 2.89 2.89 1.24345E-13 1-bromohexane 1.176 1.168485 0.007515369 bromoiodomethane 2.93 2.934291 -0.004290505 bromomethane 1.732 1.813827 -0.08182668 2-bromophenol 1.4924 1.56271 -0.07031018 4-bromophenol 1.84 1.676962 0.1630385 1-bromopropane 1.354 1.293481 0.06051934 2-bromopropane 1.31 1.296283 0.01371667 bromopropylate 1.59 1.516571 0.0734295 N-bromosuccinimide 2.098 2.098 3.819167E-14 bromothymol blue 1.25 1.25 1.953993E-14 4-bromotoluene 1.399 1.452031 -0.05303142 bromotriflouromethane 1.538 1.538 2.398082E-14 4-bromo-1,1,2-trifluorobuten1.639 1.656344 -0.01734416 1-bromo-2-(trifluoromethoxy)1.62 1.579127 0.04087345 1,3-butadiene 0.65 0.7022027 -0.05220276 n-butane 0.58 0.6430292 -0.06302916 1,2-butanediol 1.0023 0.979449 0.02285096 1,3-butanediol 1.005 0.985727 0.01927296 1,4-butanediol 1.0171 1.001461 0.01563933 2,3-butanediol 0.987 0.8847114 0.1022885 1-butanethiol 0.841 0.8861743 -0.04517432 1,2,4-butanetriol 1.19 1.161518 0.02848212 1-butanol 0.81 0.8437389 -0.03373883 2-butanol 0.808 0.7721564 0.03584365 2-butanone 0.805 0.836951 -0.03195101 1-butene 0.5946 0.6677696 -0.07316961 trans-2-butene 0.599 0.6979962 -0.09899622 buthidazole 1.306 1.325021 -0.01902101 butocarboxim 1.12 1.138748 -0.01874772 butopyronoxyl 1.06 1.077751 -0.01775114 butoxytriglycol 0.989 0.9699777 0.0190223 butralin 1.06 1.052657 0.007343453 n-butyl acetate 0.882 0.9077029 -0.0257028 sec-butyl acetate 0.865 0.8912209 -0.02622084 tert-butyl acetate 0.8593 0.8913738 -0.0320738 n-butylamine 0.74 0.7715407 -0.03154069 sec-butylamine 0.724 0.7544696 -0.03046958 butylate 0.94 0.9114459 0.02855409 butyl carbitol acetate 0.979 0.9517975 0.02720242 butyl iodide 1.617 1.65925 -0.04224991 butyl nitrate 1.047 1.022559 0.02444121 butylphenyl methylpropional 0.946 0.9303531 0.01564688 butyl stearate 0.86 0.8323013 0.0276987 1-butyne 0.6784 0.7082894 -0.02988943 2-butyne 0.691 0.71296 -0.02196001 butyraldehyde 0.817 0.8495591 -0.03255915 n-butyric acid 0.964 1.028944 -0.06494396 butyrin 1.032 1.010033 0.02196745 g-butyrolactone 1.12 1.125686 -0.005685553 butyronitrile 0.794 0.8455928 -0.05159274 cadaverine 0.873 0.8456546 0.02734544 cadusafos 1.054 1.037953 0.01604707 caffeic acid 1.478 1.406592 0.07140792 caffeine 1.23 1.294366 -0.06436616 camphor 0.992 0.949576 0.04242402 canthoxal 1.043 1.116363 -0.07336258 capric acid 0.893 0.9332809 -0.04028092 caproic acid 0.929 0.9787205 -0.04972045 caprylic acid 0.91 0.9511102 -0.04111017 captan 1.74 1.74 -1.798561E-14 carbaryl 1.2 1.201303 -0.001302749 carbomycin 1.24 1.186682 0.05331756 carbon disulfide 1.266 1.266 -3.774758E-14 carbonic acid 1.668 1.668 -4.152234E-14 carbon tetrachloride 1.588 1.62593 -0.03792992 cardanol 0.93 0.9375026 -0.00750258 carfentrazone-ethyl 1.457 1.396697 0.06030337 carveol 0.958 0.9583961 -0.000396099 catechol 1.344 1.354563 -0.0105635 CDAA 1.09 1.07255 0.01744974 CDEC 1.16 1.227247 -0.06724694 cedryl acetate 0.996 0.9849246 0.01107546 cedryl methyl ether 0.976 0.9189106 0.05708942 ceteth-20 1.02 0.9975803 0.0224197 cetyl alcohol 0.815 0.8260408 -0.01104082 chavicol 1.0175 1.01501 0.002490265 chlordane 1.61 1.525473 0.08452685 chlordecone 1.64 1.652651 -0.01265071 chlorfluazuron 1.497 1.555611 -0.05861102 chlorflurenol 1.496 1.496 -1.421085E-14 chlormephos 1.26 1.210609 0.04939133 chloroacetic acid 1.58 1.58 -4.52971E-14 chloroacetone 1.162 1.133443 0.02855746 chloroacetonitrile 1.193 1.220513 -0.02751253 2-chloroaniline 1.213 1.176789 0.03621065 3-chloroaniline 1.206 1.25028 -0.04427965 4-chlorobenzaldehyde 1.19 1.275445 -0.08544528 chlorobenzene 1.06 1.203964 -0.143964 3-chlorobenzoic acid 1.496 1.47579 0.02021033 4-chlorobenzoic acid 1.54 1.475617 0.06438336 1-chlorobutane 0.886 0.9532725 -0.06727252 chlorodifluoroacetic acid 1.54 1.57136 -0.03136016 1-chloro-2,4-difluorobenzene1.353 1.356864 -0.003863787 1-chloro-2,5-difluorobenzene1.352 1.356996 -0.004995588 1-chloro-3,5-difluorobenzene1.329 1.387285 -0.05828517 chlorodifluoromethane 3.66 3.66 -5.506706E-14 2-chloro-1,3-dimethylbenzene1.061 1.015975 0.04502532 2-chloro-1,4-dimethylbenzene1.049 1.03444 0.01455977 chlorodimethylsilane 0.852 0.8727372 -0.02073722 chloroethane 0.9028 0.9028 -6.07292E-14 2-chloroethanol 1.201 1.137998 0.06300149 2-chloroethyl ether 0.989 1.203366 -0.2143659 chloroform 1.492 1.552049 -0.06004922 1-chloroheptane 0.881 0.876912 0.00408801 1-chlorohexane 0.879 0.895292 -0.01629195 6-chlorohexanol 1.024 1.009139 0.01486073 chloromethane 0.92 0.92 -4.352074E-14 4-chloro-2-methoxyphenol 1.304 1.282767 0.02123275 2-chloro-6-methylaniline 1.152 1.106614 0.04538615 2-chloro-2-methylbutane 0.866 0.8644597 0.001540333 3-chloro-3-methyl-1-butyne 0.913 0.9335337 -0.02053369 5-chloro-1-methylimidazole 1.25 1.209653 0.04034661 chloromethyl methyl sulfide 1.153 1.197422 -0.04442183 1-chloro-2-methylpropene 0.92 0.9779865 -0.05798646 3-chloro-2-methyl-1-propene 0.925 0.9697865 -0.04478643 1-chloro-1-methylsilacyclobu0.985 0.9290261 0.0559739 1-chloro-2-nitrobenzene 1.348 1.39021 -0.04220961 1-chloro-3-nitrobenzene 1.534 1.420849 0.1131507 1-chloro-4-nitrobenzene 1.52 1.420841 0.09915937 4-chloro-N-methylaniline 1.169 1.18833 -0.01933038 1-chloropentane 0.882 0.920583 -0.038583 chlorophene 1.188 1.219674 -0.03167437 2-chlorophenol 1.2634 1.353293 -0.08989339 3-chlorophenol 1.245 1.327312 -0.08231191 4-chlorophenol 1.2238 1.327076 -0.1032763 chloropicrin 1.656 1.66795 -0.01194966 1-chloropropane 0.892 0.9458677 -0.05386764 2-chloropropane 0.859 0.9445792 -0.08557921 chlorothalonil 1.8 1.61339 0.1866103 m-chlorotoluene 1.072 1.123215 -0.05121468 o-chlorotoluene 1.073 1.104034 -0.03103373 p-chlorotoluene 1.1 1.1231 -0.02309988 chloroxuron 1.27 1.356988 -0.08698789 chlorpropham 1.18 1.255149 -0.07514887 chlozolinate 1.42 1.51128 -0.09127988 cholesterol 1.052 1.028738 0.02326208 cinmethylin 1.015 0.9808489 0.03415108 trans-cinnamaldehyde 1.048 1.035111 0.01288904 trans-cinnamic acid 1.248 1.103968 0.1440322 cinnamyl alcohol 1.044 1.038239 0.005760851 cinnamonitrile 1.0265 1.041671 -0.01517112 cinnamyl acetate 1.057 0.9258368 0.1311632 citral 0.893 0.8700808 0.02291919 citral dimethylacetal 0.89 0.8737891 0.01621085 citric acid 1.665 1.666992 -0.001991966 citronellal 0.851 0.8192835 0.03171653 beta-citronellol 0.857 0.8401419 0.01685808 citronellyl acetate 0.889 0.8586049 0.03039512 citronellyl formate 0.891 0.8730995 0.01790047 citronellyl oxyacetaldehyde 0.975 0.8638992 0.1111008 clomazone 1.192 1.219053 -0.02705254 cocamide 0.845 0.8639474 -0.01894735 cocamide DEA 0.99 0.9960296 -0.006029596 coniferan 0.943 0.8963724 0.04662767 coumaphos 1.474 1.474 -7.371881E-14 coumaran 1.058 1.11182 -0.05382037 coumarin 0.935 0.9954404 -0.06044042 creatine 1.33 1.263369 0.06663124 creosol 1.092 1.053917 0.03808316 m-cresol 1.034 1.040609 -0.006608986 o-cresol 1.048 1.02654 0.02145993 p-cresol 1.034 1.04061 -0.006609942 crotonaldehyde 0.853 0.9181994 -0.06519946 crotononitrile 0.824 0.903178 -0.07917801 crotoxyphos 1.19 1.166139 0.02386094 crown ether (18-crown-6) 1.175 1.036048 0.1389515 crown ether (dibenzo-18-crow1.4 1.317347 0.08265276 cucurbitacin E 1.249 1.234587 0.01441314 cumene 0.864 0.8950356 -0.03103553 cumene hydroperoxide 1.02 1.02182 -0.001820433 cuminaldehyde 0.978 0.9973376 -0.01933767 curcumin 0.9348 1.229984 -0.2951835 cyanic acid 1.14 1.099586 0.04041443 cyanobutane 0.797 0.8446881 -0.04768812 3-cyanopyridine 1.159 1.137306 0.02169372 cyanuric acid 2.5 2.5 -3.463896E-14 cyanuric chloride 1.32 1.50052 -0.1805203 cyanuric fluoride 1.574 1.6466 -0.07260014 cycloate 1.0156 1.031916 -0.01631639 cyclobutanol 0.938 0.9764491 -0.03844903 cyclobutanone 0.921 0.9903616 -0.06936157 cyclodecane 0.871 0.8106167 0.06038328 cycloheptane 0.811 0.8051589 0.005841055 1,3-cyclohexadiene 0.841 0.8507322 -0.009732159 1,4-cyclohexadiene 0.847 0.8470858 -0.00008577993 cyclohexane 0.779 0.8028585 -0.02385853 cyclohexanedimethanol 1.02 0.9427318 0.07726818 cyclohexanol 0.963 0.9467613 0.01623876 cyclohexanone 0.947 0.9425765 0.004423498 cyclohexene 0.811 0.8160955 -0.005095492 3-cyclohexene-1-carboxaldehy0.94 0.9581341 -0.01813412 cyclohexylamine 0.867 0.8782245 -0.01122448 cyclohexyl chloride 1 0.9691395 0.03086054 cyclohex-1,2-ylenediamine 0.931 0.9418036 -0.01080361 1-cyclohexylethanol 0.928 0.874443 0.05355701 2-cyclohexylethanol 0.919 0.9329113 -0.01391122 cyclohexyl ethyl acetate 0.949 0.9527656 -0.003765623 cyclooctane 0.834 0.8097479 0.02425207 cyclooct-4-en-1-yl methyl ca1.06 1.033331 0.02666908 cyclopentadec-4-en-1-one 0.94 0.9050124 0.03498765 cyclopentane 0.751 0.7883508 -0.03735079 cyclopentanol 0.949 0.9490992 -0.00009924192 cyclopentanone 0.951 0.9559915 -0.004991547 cyclopentyl methyl ether 0.86 0.8861127 -0.02611267 cyclopropanecarboxylic acid,0.9375 0.9610865 -0.02358649 cyfluthrin 1.34 1.377908 -0.03790782 p-cymene 0.857 0.8662584 -0.009258424 cymoxanil 1.32 1.261498 0.05850194 cyphenothrin 1.08 1.150464 -0.07046408 2,4-D 1.565 1.462942 0.1020585 dabuzalgron 1.46 1.391248 0.06875234 damascol 0.963 0.9594936 0.00350645 beta-damascone 0.934 0.9327529 0.001247106 delta-damascone 0.9305 0.8998247 0.03067522 dazomet 1.3 1.22364 0.07636014 decalin 0.896 0.893528 0.00247199 decanal 0.83 0.8107288 0.01927114 n-decane 0.73 0.7305784 -0.0005783592 1-decanol 0.825 0.8318059 -0.006805872 2-decanone 0.825 0.8114125 0.01358751 3-decanone 0.825 0.8119626 0.01303738 4-decanone 0.824 0.8248147 -0.0008147484 1-decene 0.741 0.7155179 0.02548213 9-decen-1-ol 0.845 0.8194957 0.02550435 deceth-6 0.98 0.9602975 0.01970253 DEET 0.996 0.9574065 0.03859352 DEF 1.057 1.120355 -0.06335536 defosfamide 1.3675 1.283698 0.08380233 demeton-O-methyl 1.2 1.177495 0.02250523 demeton-S-methyl 1.207 1.198566 0.008434324 demeton-S-methylsulphon 1.416 1.416 -3.064216E-14 5-deoxystrigol 1.3 1.29302 0.006980006 desflurane 1.44 1.451327 -0.01132705 dexpanthenol 1.2 1.187339 0.01266119 diacetone alcohol 0.938 0.9357309 0.002269133 diallate 1.188 1.189156 -0.001155747 diazinon 1.117 1.099346 0.01765375 1,3-dibromobenzene 1.955 2.00509 -0.0500894 1,4-dibromobenzene 1.84 2.004275 -0.1642747 dibromochloropropane (DBCP) 2.05 2.05 1.185718E-13 1,2-dibromoethane 2.18 2.18 1.101341E-13 dibutylamine 0.767 0.78774 -0.02073999 dibutyl ether 0.764 0.7883196 -0.02431966 dibutyl phthalate 1.043 0.980525 0.06247495 dibutyl sebacate 0.9405 0.9247012 0.0157988 dichloroacetic acid 1.57 1.463396 0.106604 2,3-dichloroaniline 1.37 1.375313 -0.005312841 2,4-dichloroaniline 1.567 1.342184 0.2248159 2,6-dichloroaniline 1.28 1.269176 0.01082375 2,4-dichlorobenzamide 1.71 1.661497 0.04850279 1,3-dichlorobenzene 1.288 1.394362 -0.1063616 1,4-dichlorobenzene 1.241 1.394319 -0.1533186 dichlorodiflouromethane 1.486 1.486 -3.019807E-14 1,3-Dichloro-5,5-dimethylhyd1.5 1.39246 0.1075398 1,2-dichloroethane 1.256 1.280929 -0.0249293 1,2-dichloroethene (trans) 1.257 1.257 -4.019007E-14 dichlorofluoromethane 1.366 1.366 -3.330669E-14 1,2-dichloropropane 1.156 1.155015 0.0009849166 1,3-dichloropropane 1.19 1.237433 -0.04743332 2,2-dichloropropane 1.082 1.11806 -0.03605963 1,3-dichloropropene 1.217 1.217 -3.885781E-14 1,2-dichlorotetraflouroethan1.455 1.455 -1.221245E-14 2,3-dichlorotoluene 1.229 1.303883 -0.07488286 2,4-dichlorotoluene 1.246 1.271496 -0.02549579 2,6-dichlorotoluene 1.254 1.252665 0.001334705 dichlorprop 1.42 1.338043 0.0819569 dichlorvos 1.42 1.459554 -0.03955445 dicocamine 0.793 0.7980438 -0.005043883 dicrotophos 1.21 1.189727 0.02027348 di-D-fructose dianhydride 1.75 1.724069 0.02593094 diethanolamine 1.097 1.061715 0.0352853 N,N-diethylacetamide 0.925 0.8732142 0.0517858 diethylamine 0.707 0.7500234 -0.04302337 diethylaminoethanol 0.884 0.8761141 0.007885899 N,N-diethylaniline 0.938 0.9458563 -0.007856269 1,2-diethylbenzene 0.88 0.8777199 0.002280114 1,3-diethylbenzene 0.8602 0.8915703 -0.03137029 p-diethylbenzene 0.862 0.8907425 -0.02874257 diethyl carbonate 0.975 0.9876038 -0.01260382 diethylene glycol 1.118 1.078636 0.03936444 diethylene glycol butyl ethe0.967 0.9495618 0.0174382 diethylene glycol ethyl ethe0.999 0.9672496 0.03175045 diethylene glycol hexyl ethe0.9346 0.9283364 0.006263602 diethylene glycol methyl eth1.01 0.9891838 0.02081613 diethylenetriamine 0.955 0.9283773 0.02662264 diethyl ether 0.7134 0.7698122 -0.05641218 diethyl fumarate 1.05 1.068038 -0.01803856 di-2-ethylhexyl sebacate 0.912 0.8638009 0.0481991 diethyl malonate 1.05 1.048897 0.001103268 diethyl phthalate 1.12 1.020875 0.09912463 diethyl sulfate 1.177 1.201725 -0.02472498 diethyl sulfide 0.837 0.8684217 -0.03142165 diethyltoluamide 0.998 0.9463255 0.05167454 difenoconazole 1.39 1.309409 0.0805906 1,3-difluorobenzene 1.163 1.205806 -0.04280642 2,6-difluorobenzyl alcohol 1.3 1.307287 -0.007287536 1,2-difluoroethane 0.913 0.913 -3.463896E-14 2,6-difluorotoluene 1.13 1.132294 -0.002294307 diglyme 0.937 0.9060748 0.03092513 dihydrolterpinyl acetate 0.935 0.9193795 0.01562047 dihydromyrcenol 0.827 0.806 0.02100004 6,7-Dihydro-1,1,2,3,3-pentam0.96 0.9484565 0.01154343 3,4-dihydroxyphenylacetaldeh1.306 1.366844 -0.06084442 diiodomethane 3.325 3.263933 0.06106742 diisobutyl adipate 0.9534 0.9334454 0.01995462 diisobutyl ketone 0.808 0.8013107 0.006689338 diisopropylamine 0.722 0.7549967 -0.03299668 diisopropyl ether 0.725 0.7618991 -0.03689903 dimethoate 1.281 1.333932 -0.05293233 1,2-dimethoxybenzene 1.084 1.027725 0.05627466 1,2-dimethoxyethane 0.8683 0.8724779 -0.004177863 1,1-dimethoxyoctane 0.848 0.8155079 0.0324921 N,N-dimethylacetamide 0.937 0.9224761 0.01452385 dimethylamine 0.775 0.7307663 0.04423365 N,N-dimethylaniline 0.956 0.9787545 -0.02275449 N,N-dimethylbenzylamine 0.9 0.9385918 -0.0385918 3,3-dimethyl-1-butanol 0.844 0.8226709 0.02132912 dimethyl carbonate 1.071 1.133753 -0.06275284 2,4-dimethyl-3-cyclohexen-1-0.9365 0.9320141 0.004485898 3,6 (and 4,6)-dimethylcycloh0.93 0.9239257 0.006074301 2,4-dimethylcyclohex-3-ene-10.9365 0.9046785 0.03182154 2,4-dimethylcyclohex-3-ene-10.9645 0.9606414 0.003858614 3,5-dimethylcyclohex-3-ene-10.9645 0.9611651 0.0033349 beta,4-dimethylcyclohex-3-en0.933 0.9217168 0.01128321 1-(5,5-dimethyl-1-cyclohexen0.9255 0.8944918 0.03100818 1-(3,3-dimethylcyclohexyl)et0.899 0.888519 0.01048091 4,8-dimethyl-4,9-decadienal 0.866 0.8275141 0.03848594 5,9-dimethyl-4,8-decadienal 0.872 0.8496784 0.02232157 dimethyl disulfide 1.06 1.139621 -0.07962136 N,N-dimethylethylamine 0.675 0.7449563 -0.06995623 N,N-dimethyl formamide 0.944 0.946443 -0.002442964 dimethyl fumarate 1.37 1.183185 0.1868149 2,5-dimethylfuran 0.8897 0.9727352 -0.0830352 dimethyl hexanediol 0.898 0.9016867 -0.003686702 dimethyl hexynediol 0.949 0.8771316 0.0718684 dimethyl maleate 1.15 1.183637 -0.03363664 dimethyl malonate 1.154 1.167894 -0.01389393 3,7-dimethyl-2-methylene-6-o0.87 0.8616925 0.008307504 4-(4,8-dimethyl-3,7-nonadien0.923 0.9020563 0.02094363 2,6-dimethyl-6-octanol 0.8345 0.8318293 0.002670723 3,7-dimethyl-1-octanol 0.8285 0.8183538 0.01014619 2,6-dimethyl-7-octen-2-ol 0.806 0.8061684 -0.0001684166 dimethyl oleamine 0.81 0.7913842 0.01861586 2,2-dimethylpentane 0.674 0.6974459 -0.02344592 2,3-dimethylpentane 0.69 0.6835515 0.006448495 2,4-dimethylpentane 0.67 0.6837617 -0.01376172 2,4-dimethylphenol 0.965 0.977598 -0.01259805 2,5-dimethylphenol 0.971 0.977236 -0.006236032 2,6-dimethylphenol 1.01 0.9627852 0.0472148 3,4-dimethylphenol 0.983 1.01597 -0.0329697 3,5-dimethylphenol 0.968 0.9917843 -0.02378434 dimethyl phthalate 1.19 1.114308 0.07569237 1-(1,1-dimethylpropyl)-4-eth0.872 0.8306795 0.04132042 dimethyl sulfoxide 1.101 1.080804 0.02019615 dimethyl terephthalate 1.2 1.133185 0.06681472 N,N-dimethyltoluamine 0.9 0.936815 -0.03681507 dimethyl trisulfide 1.1978 1.291394 -0.09359446 6,10-dimethylundecen-2-one 0.852 0.8175377 0.03446227 diniconazole-M 1.32 1.326658 -0.006657769 dinitramine 1.5 1.482228 0.01777193 2,4-dinitrofluorobenzene 1.482 1.563566 -0.08156635 dinitrogen pentoxide 1.642 1.750232 -0.108232 dinitrogen tetroxide 1.443 1.443 -3.197442E-14 dinitrogen trioxide 1.4 1.4 2.819966E-14 dinocap 1.1 1.184849 -0.0848493 dinoseb 1.2647 1.266212 -0.001511791 dioctyl adipate 0.922 0.8777936 0.04420644 dioctyl phthalate 0.985 0.878056 0.106944 1,4-dioxacyclohexadecane-5,11.059 1.133631 -0.07463132 1,4-dioxane 1.034 1.015256 0.01874413 1,3-dioxolane 1.06 1.071431 -0.01143063 diphacinone 1.281 1.247814 0.0331861 diphenylamine 1.16 1.191855 -0.03185552 Diphenylmethane 1.006 1.0322 -0.02619977 di-n-propylamine 0.719 0.7855907 -0.06659075 dipropylene glycol 1.0252 1.012975 0.01222547 dipropylene glycol methyl et0.938 0.9425625 -0.004562443 dipropyl ether 0.736 0.7912721 -0.05527211 dipropyl phthalate 1.078 1.013235 0.06476465 dipropyl pyridine-2,5-dicarb1.082 1.043568 0.03843192 disulfoton 1.14 1.11392 0.02607974 diuron 1.48 1.431821 0.04817871 m-divynylbenzene 0.914 0.8257436 0.08825643 docosahexaenoic acid 0.943 0.9619597 -0.01895973 dodecane 0.749 0.7380168 0.01098316 dodecanenitrile 0.824 0.8354732 -0.01147318 dypnone 1.108 1.102458 0.005541631 edifenphos 1.23 1.312401 -0.08240075 eicosane 0.7886 0.753309 0.035291 enbucrilate 1.443 1.443 -7.571721E-14 endothall 1.431 1.398105 0.03289505 epichlorohydrin 1.1812 1.22869 -0.04749039 EPN 1.268 1.341916 -0.07391585 8,9-epoxycedrane 1 0.9940206 0.005979381 EPTC 0.96 0.9623383 -0.002338333 erythritol 1.45 1.29944 0.1505602 estragole 0.946 0.9401807 0.005819239 ethane 0.572 0.5612726 0.01072743 ethanethiol 0.839 0.9392942 -0.1002942 ethanol 0.789 0.7872042 0.001795758 ethanolamine 1.012 0.9061525 0.1058474 ethiofencarb 1.231 1.127163 0.1038369 2-ethoxyethyl acetate 0.975 0.9615666 0.01343337 ethyl acetate 0.902 0.9412889 -0.03928893 ethyl acetoacetate 1.021 1.017887 0.003113403 ethyl acrylate 0.9405 0.9468049 -0.006304924 4-ethyl-alpha,alpha-dimethyl0.943 0.9677364 -0.02473642 ethylamine 0.689 0.7417791 -0.05277907 ethylbenzene 0.867 0.9133996 -0.04639965 ethyl benzoate 1.051 1.027429 0.02357152 alpha-ethylbenzyl alcohol 0.9915 1.084732 -0.09323232 2-ethyl-1-butanol 0.83 0.8128315 0.0171685 ethyl butyrate 0.879 0.9040987 -0.02509871 ethyl cinnamate 1.049 1.041789 0.007211405 ethylcyclohexane 0.788 0.8011075 -0.0131075 ethylcyclopentane 0.763 0.7947227 -0.03172269 ethyl decanoate 0.862 0.8439707 0.01802929 ethyl 2,4-dimethyl-1,3-dioxo1.043 1.028467 0.01453263 2-ethyl-4,5-dimethyl-1,3-thi0.996 1.058159 -0.06215903 ethylene carbonate 1.321 1.327578 -0.006578012 ethylenediamine 0.899 0.8665502 0.03244977 ethylene glycol 1.115 1.115 -5.906386E-14 ethylene glycol dinitrate 1.49 1.49112 -0.00112046 ethylene glycol ethyl ether 0.93 0.933162 -0.003161993 ethylene glycol methyl ether0.965 0.959681 0.005318961 ethylene oxide 0.882 1.010632 -0.1286321 ethyl 2,3-epoxy-3-phenylprop1.125 1.161234 -0.03623443 ethyl ether 0.7134 0.7626081 -0.04920803 ethyl formate 0.917 0.9777597 -0.06075964 ethyl heptanoate 0.868 0.8713529 -0.003352899 ethyl hexanoate 0.873 0.8755128 -0.002512776 2-ethylhexanoic acid 0.903 0.8783706 0.02462939 2-ethyl-1-hexanol 0.833 0.8251863 0.007813678 ethyl hydrocinnamate 1.013 1.014811 -0.001810578 ethyl isobutyrate 0.869 0.893892 -0.02489198 ethyl isovalerate 0.868 0.8744049 -0.006404911 ethyl lactate 1.042 0.9963829 0.04561718 ethyl laurate 0.867 0.8362343 0.03076564 ethyl levulinate 1.012 0.9891973 0.02280265 ethyl 2-methylbutyrate 0.869 0.9815279 -0.1125279 ethyl 2-methyl-1,3-dioxolane1.085 1.05879 0.02621005 ethyl methylphenylglycidate 1.095 1.134965 -0.03996499 ethyl myristate 0.862 0.8463524 0.01564758 ethyl nonanoate 0.866 0.8567555 0.009244516 ethyl octanoate 0.878 0.8633968 0.01460318 ethyl palmitate 0.857 0.8384857 0.01851431 2-(1-ethylpentyl)-1,3-dioxol0.9135 0.8843162 0.02918379 3-ethylphenol 1.0283 1.043907 -0.01560702 4-ethylphenol 1.011 1.04404 -0.03303965 ethyl phenylacetate 1.031 1.034453 -0.003452909 3-(o-ethylphenyl)-2,2-dimeth0.9545 0.9170856 0.03741439 3-(p-ethylphenyl)-2,2-dimeth0.9545 0.9397191 0.01478088 ethylphenyl ether 0.966 0.9866397 -0.02063975 ethyl phenyl ketone 1.009 0.9710395 0.03796047 ethyl propionate 0.891 0.9141085 -0.02310849 ethyl salicylate 1.131 1.118675 0.01232528 ethyl tert-butyl ether 0.7364 0.7620191 -0.02561907 ethyl valerate 0.875 0.8880416 -0.01304155 ethynylbenzene 0.93 0.9816312 -0.05163123 etoglucid 1.1312 1.076084 0.0551155 etridiazole 1.5 1.421014 0.07898609 etrimfos 1.195 1.20637 -0.01136978 eucalyptol 0.922 0.9147711 0.00722892 eugenol 1.066 1.021366 0.04463423 (E,E)-alpha-farnesene 0.841 0.7931873 0.04781275 beta-farnesene 0.831 0.8232844 0.007715594 febuprol 1.027 1.08197 -0.05497015 d-fenchone 0.948 0.9553484 -0.007348361 fenpropidin 0.91 0.9541603 -0.04416032 fenpropimorph 0.931 0.9575391 -0.02653913 fenpyroximate 1.249 1.286024 -0.0370244 flufenoxuron 1.57 1.574293 -0.004293203 fluorene 1.202 1.105843 0.09615676 fluoren-9-ol 1.151 1.155967 -0.004966449 9-fluorenone 1.13 1.232135 -0.1021354 fluorobenzene 1.024 1.091299 -0.06729941 2-fluorobenzoic acid 1.46 1.44382 0.01618005 2-fluorobiphenyl 1.2452 1.185447 0.05975275 4-fluorobiphenyl 1.288 1.130004 0.1579957 fluoroethane 0.818 0.87688 -0.05888002 1-fluorohexane 0.8 0.7957807 0.004219381 5-fluoro-1-indanone 1.216 1.183553 0.03244656 fluoromethane 0.8428 0.8428 -5.87308E-14 p-fluorotoluene 1 1.013664 -0.01366365 fluquinconazole 1.58 1.51768 0.06231962 flurenol-butyl 1.15 1.157706 -0.007706364 flutriafol 1.41 1.43701 -0.02700983 formaldehyde 1.067 1.067 -6.37268E-14 formamide 1.134 1.098392 0.03560806 formic acid 1.22 1.164203 0.05579668 D-fructose 1.59 1.59 -3.774758E-14 fumaric acid 1.635 1.308016 0.3269841 furan 0.936 0.9978912 -0.06189122 2(5H)-furanone 1.185 1.202724 -0.01772392 furan-2-ylmethanethiol 1.132 1.144753 -0.01275351 furfural 1.16 1.142753 0.01724708 furfuryl alcohol 1.128 1.080184 0.04781612 furfurylamine 1.099 1.051019 0.04798096 2-furonitrile 1.065 1.157198 -0.09219799 Galoxolide 1.017 0.9633269 0.05367307 geraniol 0.889 0.8781796 0.01082045 geranyl acetate 0.916 0.8881291 0.02787088 germacrene A 0.793 0.8988855 -0.1058856 alpha-D-glucose 1.54 1.475877 0.06412275 beta-D-glucose 1.54 1.475705 0.064295 glutamic acid 1.4601 1.3932 0.06689972 glutaraldehyde 1.06 0.9788325 0.08116741 glycerol 1.261 1.194973 0.06602702 glyceryl hydroxystearate 1.007 1.076505 -0.06950527 glyceryl laurate 0.97 1.039452 -0.06945179 glyceryl oleate 0.95 1.011321 -0.06132129 glycidol 1.1143 1.081167 0.03313281 glycine 1.607 1.607 -3.241851E-14 glycoaldehyde 1.065 1.056661 0.008339345 glyoxylic acid 1.342 1.342 -5.528911E-14 glyphosate 0.5 0.5 6.883383E-15 grapefruit mercaptan 1.03 0.9382092 0.0917908 graphite 2.16 2.168776 -0.008775358 Grisalva 0.966 0.9247165 0.04128354 guaiacol 1.1287 1.117952 0.01074853 guaiol 0.91 0.9172733 -0.00727323 halothane 1.868 1.899209 -0.03120877 harzianopyridone 1.21 1.129564 0.08043635 hentriacontane 0.781 0.7601401 0.02085995 1,1,1,2,3,3,3-heptafluoropro1.46 1.454337 0.005663526 n-heptane 0.684 0.7120989 -0.02809891 1-heptanol 0.822 0.8355975 -0.01359742 2-heptanol 0.817 0.8279651 -0.01096509 3-heptanol 0.818 0.8105758 0.007424199 2-heptanone 0.82 0.8251502 -0.005150199 heptopargil 0.9867 1.037383 -0.05068261 2-heptylcyclopentanone 0.884 0.8839415 0.00005846034 1-heptyne 0.733 0.7777524 -0.04475242 2-heptyne 0.745 0.7855226 -0.04052258 3-heptyne 0.741 0.7856753 -0.04467537 hexachloroacetone 1.743 1.743 -8.260059E-14 hexachlorobenzene 2.04 2.010705 0.02929529 hexadecane 0.773 0.7475126 0.02548742 1,1,1,3,3,3-hexafluoro-2-pro1.596 1.544744 0.05125586 3a,4,5,6,7,7a-hexahydro-4,7-1.034 1.037394 -0.003393861 3a,4,5,6,7,7a-hexahydro-4,7-1.029 1.030437 -0.001436886 3a,4,5,6,7,7a-hexahydro-4,7-1.029 1.03025 -0.001249597 3a,4,5,6,7,7a-hexahydro-4,7-1.0735 1.111341 -0.03784106 3a,4,5,6,7,7a-hexahydro-2,6(1.039 1.006409 0.03259136 1,3,4,6,7,8a-hexahydro-1,1,51.002 0.9691645 0.03283546 hexamethylphosphoramide 1.03 1.072661 -0.04266144 hexanal 0.833 0.82981 0.00318998 n-hexane 0.659 0.7022216 -0.04322159 1-hexanol 0.814 0.8375576 -0.02355762 2-hexanol 0.81 0.8298289 -0.01982894 3-hexanol 0.819 0.8124396 0.00656039 2-hexanone 0.812 0.8314638 -0.01946375 cis-3-hexenal 0.851 0.8595571 -0.008557061 cis-hex-3-en-1-ol 0.846 0.8675721 -0.02157208 cis-3-hexen-1-yl methyl carb0.971 0.9842915 -0.01329147 3-hexenyl salicylate 1.061 1.054212 0.00678755 hexyl acetate 0.876 0.8755829 0.0004171366 n-hexylamine 0.766 0.7754191 -0.009419064 hexylene glycol 1.02 0.9320723 0.08792764 hexyl formate 0.875 0.8930904 -0.01809044 1-hexyne 0.718 0.7646971 -0.04669714 3-hexyne 0.723 0.7369524 -0.01395239 hydrazine 1.021 0.9348915 0.0861085 hydrocinnamonitrile 1.001 1.018397 -0.01739683 hydrofluoric acid 1.15 1.247996 -0.09799568 hydrogen 0.08988 -0.001536907 0.0914169 hydrogen cyanide 0.699 0.699 -3.153033E-14 hydrogen iodide 2.85 2.85 1.065814E-14 hydrogen peroxide 1.45 1.45 -2.4869E-14 hydrogen sulfide 1.363 1.363 -7.371881E-14 hydroquinone 1.3 1.245711 0.05428897 hydrotropic aldehyde dimethy0.993 0.9429595 0.05004042 1-Hydroxydecan-3-one 0.9005 0.9233419 -0.02284188 hydroxydihydrocitronellol 0.93 0.9093845 0.02061553 3-(Hydroxymethyl)nonan-2-one0.9005 0.9130839 -0.01258392 3-(4-Hydroxy-4-methylpentyl)0.989 0.9882983 0.0007017277 3-hydroxyphenylglycine 1.4 1.4561 -0.05609995 hypophosphrous acid 1.493 1.475639 0.01736074 icosane 0.7886 0.7519519 0.03664818 imazalil 1.2429 1.242232 0.0006680494 imidazole 1.23 1.160592 0.06940753 4-Imidazoleacetic acid 1.23 1.301406 -0.07140628 iminodiacetic acid 1.436 1.375016 0.06098436 indane 0.965 0.9840083 -0.01900826 indene 0.997 1.019951 -0.02295077 indole 1.1747 1.157063 0.0176366 indoline 1.063 1.069145 -0.006144615 inositol 1.752 1.754529 -0.002528794 iodine 4.933 4.933 3.819167E-14 iodine trichloride 3.11 3.148489 -0.03848863 iodobenzene 1.823 1.893304 -0.07030413 2-iodobenzoic acid 2.25 2.231447 0.01855266 4-iodobenzoic acid 2.18 1.973612 0.2063878 iodoethane 1.94 1.94 -3.552714E-14 iodoform 4.008 4.008 -1.776357E-14 1-iodohexane 1.437 1.414047 0.02295286 iodomethane 2.28 2.279993 0.000006778903 1-iodopropane 1.744 1.836002 -0.09200183 2-iodopropane 1.701 1.701 -3.641532E-14 alpha-ionone 0.93 0.9269874 0.003012603 beta-ionone 0.945 0.9305371 0.01446292 iprobenfos 1.103 1.091094 0.01190641 isethionic acid 1.63 1.63 -6.461498E-14 isoambrettolide 0.953 0.9888714 -0.03587138 isoamyl acetate 0.876 0.8771246 -0.001124626 isoamyl benzoate 0.993 0.9672366 0.02576338 isoamyl formate 0.859 0.8889684 -0.0299684 isoascorbic acid 1.65 1.673412 -0.02341237 isobornyl cyclohexanol 0.97 1.012278 -0.04227769 isobutane 2.064 2.064 -4.263256E-14 isobutavan 1.12 1.12169 -0.001690215 isobutyl acetate 0.876 0.8931064 -0.01710644 isobutylamine 0.736 0.7554498 -0.01944981 isobutyl formate 0.885 0.9150279 -0.03002788 isobutyl isobutyrate 0.855 0.866271 -0.01127093 isobutyl nitrite 0.87 0.8583838 0.01161624 isobutyl propionate 0.869 0.8805873 -0.01158731 isobutyl quinoline 1.011 0.9982374 0.01276268 isobutyraldehyde 0.7938 0.8351362 -0.04133619 isobutyric acid 0.95 0.9536599 -0.003659925 isobutyronitrile 0.7731 0.8345067 -0.06140669 2-isocyanato-1-methoxy-4-met1.112 1.130625 -0.01862543 isocyclemone E 0.964 0.9324607 0.03153928 isocyclocitral 0.919 0.9080686 0.01093144 isocyclogeraniol 0.9333 0.8685093 0.06479073 isodurene 0.8906 0.8372111 0.05338891 isoeugenol 1.08 1.027842 0.05215774 isooctane 0.692 0.683422 0.008577963 isophorone 0.923 0.9035757 0.01942429 isophorone diamine 0.92 0.8893012 0.03069878 isophorone diisocyanate 1.062 1.101991 -0.03999067 isophthalic acid 1.526 1.572072 -0.04607174 isophytol 0.841 0.8255525 0.01544752 isoprene 0.681 0.7379429 -0.05694287 isopropanol 0.786 0.7778738 0.008126207 isopropryl acetate 0.87 0.9159896 -0.0459896 isopropylamine 0.722 0.7498776 -0.02787758 cis-4-(isopropyl)cyclohexane0.914 0.8611634 0.05283652 isopropyl ether 0.72813 0.7621842 -0.03405422 isopropyl nitrite 0.844 0.898622 -0.05462208 isoquinoline 1.099 1.119084 -0.02008408 isosafrole 1.1224 1.137359 -0.01495863 isovaleraldehyde 0.785 0.8232597 -0.03825966 isovaleric acid 0.931 0.995063 -0.06406302 isoxazole 1.078 1.122557 -0.04455713 ketene 1.93 1.93 -3.863576E-14 lactic acid 1.21 1.21 -8.282264E-14 lactose 1.525 1.56784 -0.04284034 lauramide MEA 1.01 0.9498338 0.06016616 lauramide MIPA 0.915 0.937965 -0.02296501 lauramine 0.8 0.7823546 0.01764539 laureth-23 1.05 1.014174 0.03582611 laureth-3 0.922 0.9118255 0.01017448 laureth-4 0.944 0.927359 0.01664105 laureth-7 0.984 0.9589436 0.02505644 lauroyl sarcosine 0.98 1.024001 -0.04400046 lauryl alcohol 0.83 0.8279329 0.002067114 levulinic acid 1.134 1.137429 -0.003429127 DL-limonene 0.8411 0.8720973 -0.03099731 D-limonene 0.8411 0.8718684 -0.03076839 linalool 0.862 0.8718988 -0.009898755 linalyl acetate 0.895 0.8664736 0.02852643 linoleamide DEA 0.97 1.000557 -0.0305573 linoleic acid 0.902 0.9258702 -0.02387022 lithium imide 1.48 1.48 -7.81597E-14 lithium iodide 4.076 4.076 -1.509903E-14 LYRAL® 0.989 0.9885535 0.0004465628 Lyral, methyl anthranilate S1 1.13119 -0.1311899 malathion 1.23 1.242301 -0.01230087 maleic acid 1.59 1.308134 0.2818661 maleic anhydride 1.48 1.404668 0.07533184 L-malic acid 1.609 1.558914 0.05008577 malonic acid 1.619 1.428661 0.1903385 maltol 1.348 1.40844 -0.06044042 maltose 1.54 1.579325 -0.03932469 mandelic acid 1.3 1.478489 -0.1784891 mannitol hexanitrate 1.604 1.626828 -0.02282842 Massoia lactone 0.982 1.007085 -0.02508519 MCPA 1.56 1.316853 0.2431473 melamine 1.574 1.414346 0.1596539 menthol 0.89 0.8603516 0.02964837 l-menthone 0.893 0.8685244 0.02447562 menthyl acetate 0.919 0.8868303 0.0321697 menthyl salicylate 1.045 1.029087 0.01591334 menthyl valerate 0.907 0.885974 0.02102593 meroxapol 105 1.06 1.053968 0.006031682 meroxapol 171 1.02 0.9897866 0.03021334 meroxapol 172 1.03 1.032444 -0.002443928 meroxapol 174 1.048 1.045493 0.002506719 meroxapol 251 1.017 0.989499 0.02750097 meroxapol 252 1.039 0.9968981 0.04210195 meroxapol 254 1.046 1.0447 0.001299649 meroxapol 255 1.036 1.05114 -0.01513964 meroxapol 311 1.018 1.0249 -0.006899979 meroxapol 312 1.03 1.031329 -0.001328683 meroxapol 314 1.028 1.044115 -0.01611491 mesitylene 0.864 0.8219528 0.04204719 methacrylic acid 1.015 1.016131 -0.001130707 methane 0.415 0.4458749 -0.03087494 methanediol 1.199 1.199 -6.661338E-14 methanesulfonic acid 1.481 1.41086 0.0701395 methanethiol 0.9 0.9253874 -0.02538744 methanol 0.791 0.803839 -0.01283897 methenamine 1.33 1.190395 0.1396054 L-methionine 1.34 1.289464 0.05053568 2-methoxyaniline 1.0923 1.133058 -0.04075827 3-methoxyaniline 1.096 1.073277 0.02272244 4-methoxyaniline 1.071 1.073045 -0.002044879 1-methoxyhexane 0.7705 0.7755767 -0.005076618 4-(1-Methoxy-1-methylethyl)-0.9 0.879907 0.02009297 2-(methoxymethyl)-5-nitrofur1.283 1.291838 -0.008837813 2-methoxy-5-methylphenyl iso1.146 1.180651 -0.03465091 1-methoxy-2-methyl-2-propano0.892 0.8965902 -0.004590239 1-methoxynaphthalene 1.09 1.084136 0.005863945 4-methoxyphenethanol 1.075 1.067227 0.00777308 o-methoxyphenol 1.129 1.099271 0.02972894 methyl acetate 0.932 0.9818501 -0.04985012 methylal 0.86 0.8983173 -0.03831734 methylamine 0.693 0.7270464 -0.03404637 2-methylaniline 0.97759 0.9888889 -0.01129881 3-methylaniline 0.989 0.9772363 0.01176371 4-methylaniline 1.046 0.9772463 0.0687537 N-methylaniline 0.989 0.997597 -0.008597038 methyl anthranilate 1.166 1.206862 -0.04086216 2-methylbenzeneethanol 1.013 0.9973651 0.01563497 gamma-methylbenzenepentanol 0.96 0.9717321 -0.01173214 methyl benzoate 1.0837 1.084194 -0.0004936741 alpha-methyl-1,3-benzodioxol1.163 1.174998 -0.01199789 2-methylbutane 0.62 0.6617358 -0.04173584 2-methyl-1-butanol 0.815 0.832749 -0.01774904 2-methyl-2-butanol 0.805 0.7678329 0.03716712 3-methyl-1-butanol 0.809 0.8254526 -0.01645257 5-methyl-3-butyltetrahydropy0.974 0.9437553 0.03024467 methyl butyrate 0.898 0.9518995 -0.05389954 2-methylbutyric acid 0.933 0.9236333 0.009366776 methyl caprate 0.873 0.8706869 0.002313062 methyl caproate 0.885 0.91182 -0.02682001 methylchloroisothiazolinone 1.02 1.02 -5.351275E-14 methylcyclohexane 0.77 0.7907693 -0.02076936 4-methylcyclohexanemethanol 0.884 0.8645464 0.01945365 methyl dihydrojasmonate 1.003 1.012082 -0.009082111 methyl di-t-butyl hydroxyhyd0.961 0.9858065 -0.02480642 methylene chloride 1.325 1.406746 -0.08174603 methyl formate 0.974 1.039743 -0.06574337 N-methylglycine 1.093 1.216528 -0.1235279 6-methyl-2-heptanol 0.827 0.8140066 0.01299348 2-methyl-2-heptene 0.724 0.7393038 -0.01530387 2-methylhexane 0.679 0.6976895 -0.01868944 3-methylhexane 0.687 0.6984333 -0.01143334 methyl hexanoate 0.877 0.9137729 -0.03677296 2-methyl-hexanoic acid 0.918 0.8992193 0.01878072 2-methyl-2-hexanol 0.812 0.8148407 -0.002840769 5-methyl-2-hexanol 0.819 0.8136075 0.005392522 2-methyl-3-hexanone 0.825 0.8227705 0.002229452 methyl hydrazine 0.866 0.877526 -0.01152608 1-methylimidazole 1.03 1.001084 0.02891614 methyl iodide 2.28 2.280007 -0.000006778903 methyl isoamyl ketone 0.888 0.810713 0.077287 methyl isobutyl ketone 0.801 0.813942 -0.01294197 methyl isobutyrate 0.891 0.937977 -0.04697697 methyl isocyanate 0.923 0.923 -6.505907E-14 1-methyl-4-isopropylcyclohex0.908 0.8482963 0.05970369 methyl isopropyl ketone 0.81 0.8242702 -0.01427018 methyl laurate 0.87 0.8664634 0.003536623 methyl methacrylate 0.936 0.9935955 -0.05759548 1-methyl-3-(4-methylpent-3-e0.918 0.917349 0.0006509275 1-Methyl-4-(4-methyl-3-pente0.9185 0.9173864 0.00111358 1-methylnaphthalene 1.001 1.031524 -0.03052353 methyl nitrate 1.203 1.203 -8.459899E-14 methyl N-methylanthranilate 1.12 1.080499 0.03950121 methyl octanoate 0.877 0.8924289 -0.01542891 methyl oleate 0.88 0.8590802 0.02091979 4-methyl-1-oxaspiro[5.5]unde0.9575 0.9221612 0.0353388 2-methylpentane 0.653 0.6878818 -0.03488182 3-methylpentane 0.664 0.6751772 -0.01117727 2-methyl-1-pentanol 0.824 0.830222 -0.006222033 2-methyl-2-pentanol 0.835 0.816655 0.01834497 2-methyl-3-pentanol 0.819 0.7659016 0.05309836 3-methyl-2-pentanol 0.831 0.8406568 -0.009656868 3-methyl-3-pentanol 0.824 0.7658923 0.05810774 4-methyl-1-pentanol 0.821 0.8230534 -0.002053453 4-methyl-2-pentanol 0.802 0.8153276 -0.01332763 4-(4-Methyl-3-pentenyl)cyclo0.931 0.9371302 -0.006130203 methyl phenoxyacetate 1.149 1.149918 -0.0009180192 methyl phenylacetate 1.044 1.072123 -0.02812335 3-Methyl-4-phenylbutan-2-ol 0.9725 0.9996379 -0.0271379 2-Methyl-4-phenyl-1-pentanol0.962 0.9371086 0.02489137 1-methylpiperidine 0.816 0.863157 -0.04715698 2-methyl-1-propanol 0.786 0.7716266 0.01437343 2-methyl-2-propanol 0.786 0.7716103 0.01438977 (3Z)-1-[(2-methyl-2-propenyl0.82 0.825564 -0.005564055 methyl propionate 0.915 0.9622856 -0.04728558 2-(2-Methylpropoxy)naphthale1.005 1.038195 -0.03319526 methyl propyl ether 0.7356 0.7758222 -0.04022215 2-Methyl-4-propyl-1,3-oxathi0.975 0.9726883 0.002311678 4-Methyl-2-propyl-1,3-oxathi0.945 0.9669229 -0.02192289 2-methylpyridine 0.944 0.9833211 -0.03932111 4-methylpyridine 0.9548 0.9504424 0.004357574 N-methylpyrrole 0.914 0.9373079 -0.02330792 N-methyl pyrrolidinone 1.026 1.024067 0.001933298 methyl salicylate 1.174 1.168344 0.005656325 D-a-Methylserine 1.32 1.32 -4.662937E-14 methyl stearate 0.8498 0.8477643 0.002035709 alpha-methylstyrene 0.91 0.9513299 -0.04132994 methyl sulfide 0.846 0.9321122 -0.08611211 methyl tert-butyl ether 0.7404 0.76503 -0.02462997 2-methyltetrahydrofuran 0.854 0.883146 -0.02914604 methyl thiocyanate 1.074 1.148182 -0.07418226 methyltrichlorosilane 1.273 1.2522 0.02079969 methyl 2,5,10-trimehtyl-2,5,0.987 0.9640374 0.02296258 2-methyl-3-{(1,7,7-trimethyl0.969 0.9620947 0.006905242 3-methyl-4-(2,6,6-trimethyl-0.93 0.9273027 0.002697297 2-methyl-4-(2,2,3-trimethyl-0.921 0.8895373 0.03146269 2-methylundecanal 0.8303 0.8057035 0.02459653 metolachlor 1.085 1.10603 -0.02103009 metribuzin 1.28 1.266224 0.01377564 molinate 1.0643 1.055827 0.008473069 morpholine 0.999 0.982973 0.01602703 motesanib 1.251 1.297709 -0.0467087 muscalure 0.806 0.765932 0.04006803 muscone 0.9221 0.8947471 0.02735293 mustard gas 1.2741 1.242822 0.03127798 mycenyl acetate 0.9075 0.9238065 -0.01630649 myrcene 0.794 0.8024912 -0.008491138 myrcenol 0.85 0.8678042 -0.01780412 myristamide DEA 0.99 0.9943265 -0.00432655 myristicin 1.1416 1.119979 0.02162123 naphthalene 0.997 1.071253 -0.07425333 naphthenic acid 0.92 1.02392 -0.1039203 1-naphthol 1.1 1.163728 -0.06372768 2-naphthol 1.217 1.19045 0.02655047 1-naphthylamine 1.114 1.184038 -0.07003826 2-naphthylamine 1.061 1.124084 -0.06308439 beta-naphthyl methyl ether 1.064 1.097343 -0.03334292 naphthoquinone 1.422 1.3783 0.04370023 natamycin 1.35 1.376097 -0.02609737 neopentyl alcohol 0.812 0.7720181 0.03998182 nerol 0.881 0.8901375 -0.009137511 nerolidol 0.872 0.8802195 -0.008219488 neryl acetate 0.911 0.8883651 0.02263484 nicotine 1.01 1.05741 -0.04740958 nicotinic acid [niacin] 1.473 1.348415 0.1245846 nikethamide 1.062 1.018999 0.0430006 nitramine 1.57 1.649574 -0.07957356 nitric acid 1.5129 1.563954 -0.05105358 2-nitroaniline 1.442 1.351357 0.09064265 3-nitroaniline 0.9011 1.290063 -0.3889633 4-nitroaniline 1.424 1.291445 0.1325546 nitrobenzene 1.204 1.250991 -0.04699107 2-nitrobenzoic acid 1.575 1.496605 0.07839476 3-nitrobenzoic acid 1.494 1.509887 -0.01588674 4-nitrobenzoic acid 1.5997 1.509539 0.09016091 1-nitrobutane 0.973 1.022239 -0.04923868 nitrocyclopentane 1.086 1.118471 -0.03247113 nitroethane 1.045 1.120052 -0.07505187 nitrofen 1.33 1.474113 -0.1441127 nitroglycerine 1.6 1.56041 0.0395902 1-nitrohexane 0.939 0.9694125 -0.03041252 nitromethane 1.127 1.225486 -0.09848643 2-nitrophenol 1.49 1.336624 0.1533759 3-nitrophenol 1.485 1.363212 0.1217875 4-nitrophenol 1.479 1.363289 0.1157114 1-nitropropane 0.998 1.064061 -0.06606086 2-nitropropane 0.992 1.055686 -0.06368587 1-nitrosopyrrolidine 1.085 1.120014 -0.03501401 2-nitrotoluene 1.163 1.182181 -0.0191809 nitrous acid 1 1 -3.952394E-14 nitrous oxide 1.977 1.977 -3.419487E-14 nonacosane 0.8083 0.7592662 0.04903385 nonanal 0.827 0.813722 0.01327808 n-nonane 0.718 0.7256979 -0.007697953 1-nonanol 0.827 0.8328236 -0.005823575 2-nonenal 0.846 0.8465688 -0.0005687915 nonoxynol-1 1 0.9894902 0.01050983 nonoxynol-10 1.06 1.061984 -0.001984102 nonoxynol-11 1.06 1.065065 -0.005064702 nonoxynol-12 1.06 1.067773 -0.007772636 nonoxynol-13 1.05 1.070424 -0.02042372 nonoxynol-14 1.06 1.072625 -0.01262472 nonoxynol-15 1.07 1.074644 -0.004644316 nonoxynol-2 0.99 1.007096 -0.0170956 nonoxynol-20 1.07 1.082301 -0.01230103 nonoxynol-3 1.01 1.016535 -0.006535088 nonoxynol-30 1.08 1.091063 -0.01106256 nonoxynol-4 1.02 1.029599 -0.009599283 nonoxynol-40 1.08 1.095873 -0.01587312 nonoxynol-5 1.03 1.03785 -0.007850544 nonoxynol-50 1.1 1.098861 0.001139138 nonoxynol-6 1.03 1.044525 -0.01452544 nonoxynol-7 1.05 1.050006 -0.000005789947 nonoxynol-8 1.05 1.054365 -0.004364821 nonoxynol-9 1.05 1.058455 -0.008454608 nonoxynol-9 phosphate 1.1 1.098593 0.001407342 nonyl nonoxynol-10 phosphate1.06 1.03777 0.02222957 nonyl nonoxynol-7 phosphate 1.1 1.033248 0.06675184 nonylphenol 0.94 0.9509505 -0.01095053 2-nonylphenol 0.95 0.9298064 0.02019361 norcamphor 1.03 1.034191 -0.004191328 norcarane 0.914 0.8895313 0.02446868 norspermidine 0.938 0.9030195 0.03498053 noruron 1.162 1.110508 0.05149193 alpha-ocimene 0.8 0.7793865 0.02061358 beta-ocimene 0.801 0.7728501 0.02814993 cis-beta-ocimene 0.8 0.7724432 0.02755685 trans-ß-ocimene 0.8 0.7723567 0.02764332 octadecane 0.777 0.7494033 0.0275967 octafluorocyclobutane 1.65 1.687168 -0.03716799 octahydrocoumarin 1.092 1.1016 -0.009599959 1,2,3,4,5,6,7,8-octahydro-8,0.986 0.9967842 -0.01078423 octahydro-4,7-methano-1H-ind1.031 1.041805 -0.01080537 octahydro-4,7-methano-1H-ind1.051 1.059375 -0.008375195 octanal 0.821 0.8176122 0.003387786 n-octane 0.703 0.719614 -0.01661399 octanoic acid 0.91 0.9538258 -0.04382582 1-octanol 0.827 0.8340603 -0.007060235 2-octanol 0.819 0.8265061 -0.007506083 4-octanol 0.8186 0.8565313 -0.03793129 3-octanone 0.822 0.8184873 0.003512659 4-octanone 0.8146 0.8317736 -0.01717363 1-octene 0.715 0.7085131 0.006486904 octoxynol-1 0.99 0.9941487 -0.004148685 octoxynol-10 1.05 1.064901 -0.01490062 octoxynol-13 1.06 1.072994 -0.01299444 octoxynol-16 1.08 1.078786 0.00121397 octoxynol-3 1.02 1.023045 -0.003044789 octoxynol-30 1.1 1.092627 0.007373372 octoxynol-4 1.03 1.032899 -0.002899086 octoxynol-40 1.1 1.097136 0.002863696 octoxynol-5 1.05 1.040834 0.009166253 octoxynol-7 1.05 1.052822 -0.002821935 octoxynol-9 1.053 1.061442 -0.008441595 octyl acetate 0.87 0.8640022 0.005997757 octyl methoxycinnamate 1.01 0.9649516 0.04504838 n-octyl pyrrolidinone 0.92 0.9320018 -0.01200181 ofurace 1.366 1.344269 0.02173143 oleamide 0.879 0.8588026 0.02019738 oleamide DEA 0.98 0.9827746 -0.002774573 oleamide MIPA 0.9 0.9261445 -0.02614456 oleamine 0.813 0.7992483 0.01375168 oleic acid 0.891 0.9147592 -0.02375927 oleth-10 0.98 0.9669402 0.01305987 oleth-12 1 0.9764581 0.02354188 oleth-15 1.02 0.9877722 0.0322278 oleth-2 0.9 0.8870528 0.01294712 oleth-20 1.04 1.000804 0.03919592 oleth-5 0.94 0.9291397 0.01086034 oleyl alcohol 0.83 0.8367442 -0.006744245 oxacycloheptadecan-2-one 1 0.9844342 0.01556575 oxamide 1.667 1.667 -3.796963E-14 oxazole 1.05 1.175825 -0.1258245 oxetane 0.893 0.9366335 -0.04363352 oxirane 0.882 1.010613 -0.1286134 oxydeprofos 1.257 1.206441 0.05055939 oxyfluorfen 1.49 1.35445 0.1355501 oxygen 1.43 1.445152 -0.01515228 ozone 2.144 2.144 -3.375078E-14 pafuramidine 1.25 1.265842 -0.01584162 palifosfamide 1.411 1.382888 0.02811206 palmitamide DEA 0.96 0.9866568 -0.02665688 palmitamine 0.8129 0.7871293 0.02577073 palmitic acid 0.853 0.9073454 -0.05434544 palmitoleic acid 0.894 0.9237164 -0.02971642 panthenol 1.162 1.132784 0.02921639 pantothenic acid 1.266 1.231029 0.03497114 parasorbic acid 1.079 1.088574 -0.009573859 pareth-15-12 1.02 0.9871937 0.03280628 pareth-15-15 1.01 0.9973055 0.01269453 pareth-15-20 1.04 1.008822 0.03117816 pareth-15-3 0.93 0.9107469 0.01925316 pareth-15-30 1.06 1.022019 0.03798131 pareth-15-40 1.06 1.029305 0.03069523 pareth-15-5 0.965 0.9385355 0.02646453 pareth-15-7 0.99 0.9573519 0.03264811 pareth-15-9 1.01 0.9709846 0.03901532 patchouli alcohol 1.0284 1.033559 -0.005159538 PCNB 1.718 1.892746 -0.174746 pebulate 0.96 0.9612804 -0.001280455 PEG-12 1.126 1.096414 0.02958629 PEG-150 1.0845 1.096861 -0.01236053 PEG-20 1.1 1.097933 0.002067267 PEG-32 1.092 1.098632 -0.006631858 PEG-4 1.124 1.088673 0.0353272 PEG-6 1.126 1.092456 0.03354383 PEG-75 1.0926 1.098466 -0.005865646 PEG-8 1.127 1.094426 0.03257392 PEG-20 castor oil 1.03 0.990956 0.03904398 PEG-25 castor oil 1.04 0.9983624 0.04163755 PEG-30 castor oil 1.045 1.070059 -0.02505881 PEG-36 castor oil 1.055 1.075863 -0.02086344 PEG-40 castor oil 1.05 1.07796 -0.02795983 PEG-5 castor oil 0.984 0.9532917 0.03070831 PEG-10 cocamine 1.01 1.023734 -0.01373423 PEG-15 cocamine 1.04 1.044535 -0.00453457 PEG-2 cocamine 0.87 0.9092268 -0.03922685 PEG-5 cocamine 0.98 0.9825184 -0.002518361 PEG-5 cocoate 1 0.9902916 0.009708407 PEG-4 dilaurate 0.96 0.9292102 0.03078981 PEG-6 dilaurate 0.975 0.9440565 0.03094358 PEG-8 dilaurate 0.99 0.9555991 0.03440096 PEG-8 dioleate 0.98 0.9369206 0.04307945 PEG-12 distearate 0.97 0.9440991 0.02590099 PEG-150 distearate 1.075 1.075 -1.366685E-12 PEG-8 distearate 0.93 0.9258704 0.004129613 PEG-12 laurate 1.01 1.024423 -0.01442345 PEG-4 laurate 0.99 0.9811726 0.008827454 PEG-8 laurate 1.03 1.00936 0.02064039 PEG-15 oleamine 1.04 1.037263 0.002736868 PEG-2 oleamine 0.9 0.9046252 -0.004625225 PEG-5 oleamine 0.96 0.9702469 -0.01024685 PEG-10 oleate 1.028 1.001193 0.02680738 PEG-12 oleate 1.04 1.008867 0.03113297 PEG-14 oleate 1.1 1.018689 0.08131132 PEG-4 oleate 0.94 0.9620058 -0.02200582 PEG-5 oleate 0.99 0.971165 0.018835 PEG-6 oleate 0.98 0.9789608 0.001039251 PEG-8 oleate 0.98 0.9915209 -0.01152088 PEG-9 oleate 1.01 0.9999366 0.0100634 PEG-10 stearamine 1 1.002853 -0.002852663 PEG-15 stearamine 1.04 1.026059 0.01394117 PEG-2 stearamine 0.92 0.8938543 0.02614573 PEG-5 stearamine 0.96 0.9611559 -0.001155887 PEG-50 stearamine 1.1 1.075112 0.02488786 PEG-10 stearate 1.02 0.9926758 0.02732421 PEG-12 stearate 1 1.000975 -0.0009751981 PEG-150 stearate 1.08 1.061811 0.0181893 PEG-2 stearate 1.02 0.92475 0.09524995 PEG-20 stearate 1.03 1.022088 0.00791222 PEG-32 stearate 1.05 1.037609 0.01239145 PEG-4 stearate 0.94 0.9505355 -0.01053546 PEG-5 stearate 1.01 0.9603503 0.0496497 PEG-6 stearate 0.97 0.9687207 0.001279335 PEG-75 stearate 1.075 1.055455 0.01954458 PEG-8 stearate 0.98 0.9822382 -0.0022382 pelargonic acid 0.9 0.9441432 -0.04414321 pelletierine 0.988 0.9654808 0.02251917 pempidine 0.858 0.83135 0.02665004 pendimethalin 1.19 1.229774 -0.03977412 pentacene 1.3 1.265258 0.03474202 pentachloroethane 1.68 1.68 -7.727152E-14 pentadecane 0.769 0.7444265 0.02457352 pentaerythritol tetranitrate1.77 1.695027 0.07497265 pentafluoroethane 1.53 1.63089 -0.1008897 3,4,5,6,6-pentamethylheptan-0.868 0.8312052 0.03679477 (E)-3,4,5,6,6-pentamethylhep0.869 0.8274353 0.04156477 (Z)-3,4,5,6,6-pentamethylhep0.869 0.8291185 0.03988152 1,5-pentanediol 0.994 0.9807094 0.01329067 n-pentane 0.626 0.6888407 -0.06284076 pentanoic acid 0.94 1.009083 -0.06908312 1-pentanol 0.811 0.8401499 -0.0291499 2-pentanol 0.812 0.8322908 -0.02029087 3-pentanol 0.815 0.7687477 0.04625231 2-pentanone 0.812 0.8399425 -0.02794254 3-pentanone 0.816 0.8266178 -0.01061787 1-pentene 0.64 0.6879685 -0.0479685 pentyl butyrate 0.86 0.8852577 -0.02525773 pentyl pentanoate 0.874 0.8769843 -0.002984304 pentyl propanoate 0.87 0.8815815 -0.01158148 pent-2-yne 0.71 0.7272961 -0.01729614 perflubutane 1.6484 1.676412 -0.02801228 perfluoro(2-methyl-3-pentano1.723 1.723 1.332268E-15 perfluorooctanoic acid 1.792 1.727211 0.06478956 perilla ketone 0.992 0.9761887 0.01581124 perillene 0.9017 0.914808 -0.013108 alpha-phellandrene 0.846 0.8352264 0.01077365 beta-phellandrene 0.85 0.8332781 0.01672194 phenanthrene 1.179 1.134411 0.04458921 phenethyl acetate 1.032 1.03328 -0.001279536 phenethyl alcohol 1.017 1.028188 -0.01118769 phenethylamine 0.962 0.9795073 -0.01750734 phenol 1.071 1.104522 -0.03352193 phenolphthalein 1.277 1.28027 -0.003270196 phenoxyacetaldehyde 1.11 1.108387 0.001613004 phenylacetaldehyde 1.079 1.02816 0.05084043 L-phenylalanine 1.29 1.297817 -0.007817505 m-phenylenebis(methylamine) 1.032 1.044249 -0.01224866 p-phenylenediamine 1.1 1.096634 0.003365645 3-phenylpropanol 0.995 1.01306 -0.0180597 3-phenylpropionitrile 1.008 1.021294 -0.01329362 2-phenylpyridine 1.086 1.102262 -0.0162618 3-phenylpyridine 1.082 1.100236 -0.01823583 phenyl salicylate 1.2614 1.214011 0.04738922 phosdiphen 1.405 1.431124 -0.02612405 phosgene 1.379 1.379 -4.374279E-14 phosphine 1.379 1.379 4.662937E-15 phosphoric acid 2.03 2.03 9.325873E-15 phosphorous acid 1.651 1.549995 0.1010052 phosphorus pentachloride 2.1 2.1 -4.440892E-16 phosphorus pentasulfide 2.09 2.079411 0.01058905 phosphorus pentoxide 2.39 2.39 1.012523E-13 phosphorus sesquioxide 2.08 2.079332 0.000668323 phosphorus trichloride 1.574 1.574 4.440892E-16 phosphorus trioxide 2.135 2.165763 -0.0307628 phosphoryl bromide 2.82 2.812988 0.007011836 phosphoryl chloride 1.645 1.645 -8.21565E-15 phthalic acid 1.593 1.558553 0.0344474 phytol 0.85 0.8387519 0.01124815 picric acid 1.763 1.63743 0.1255702 pimagedine 1.72 1.714548 0.00545215 alpha-pinene 0.858 0.8934062 -0.03540621 beta-pinene 0.872 0.8998106 -0.02781059 piperalin 1.18 1.226596 -0.04659588 piperidine 0.861 0.8806457 -0.01964569 piperine 1.193 1.240224 -0.04722356 piperitone 0.9331 0.9201711 0.01292882 piperonyl butoxide 1.05 1.057791 -0.007790904 plasmocid 1.0569 1.093893 -0.03699302 poloxamer 101 1.02 1.045645 -0.02564519 poloxamer 105 1.06 1.064653 -0.004652904 poloxamer 108 1.07 1.029955 0.04004524 poloxamer 122 1.03 1.048317 -0.01831679 poloxamer 123 1.04 1.052943 -0.01294341 poloxamer 124 1.05 1.060001 -0.01000157 poloxamer 181 1.01 1.039472 -0.02947213 poloxamer 183 1.04 1.056186 -0.0161856 poloxamer 184 1.05 0.9993832 0.05061675 poloxamer 185 1.06 1.062678 -0.002677872 poloxamer 212 1.03 1.047402 -0.01740191 poloxamer 215 1.06 1.063651 -0.003651435 poloxamer 217 1.04 1.074923 -0.03492271 poloxamer 231 1.02 1.042874 -0.02287407 poloxamer 234 1.03 1.003829 0.02617087 poloxamer 235 1.04 1.005574 0.03442568 poloxamer 237 1.04 1.075272 -0.03527224 poloxamer 238 1.06 1.079548 -0.01954778 poloxamer 282 1.03 1.046051 -0.01605115 poloxamer 284 1.04 1.056212 -0.01621158 poloxamer 288 1.06 1.078502 -0.01850185 poloxamer 331 1.02 1.040711 -0.02071099 poloxamer 334 1.04 1.059641 -0.01964114 poloxamer 335 1.05 1.062756 -0.01275568 poloxamer 338 1.06 1.076861 -0.01686096 poloxamer 401 1.01 1.037379 -0.02737907 poloxamer 402 1.03 1.044113 -0.01411268 poloxamer 403 1.02 1.006295 0.01370532 poloxamer 407 1.05 1.07138 -0.02138046 poloxamine 304 1.06 1.064934 -0.004933641 poloxamine 504 1.04 1.041062 -0.001061928 poloxamine 701 1.02 1.022677 -0.002677007 poloxamine 702 1.03 1.027008 0.002991814 poloxamine 704 1.04 1.040154 -0.0001538768 polyacrylic acid 1.41 1.419468 -0.009467794 polyethylene terephthalate (1.455 1.478375 -0.0233746 polysorbate 20 1.1 1.131837 -0.03183715 polysorbate 21 1.1 1.107402 -0.007402401 polysorbate 40 1.08 1.129174 -0.04917406 polysorbate 60 1.1 1.112249 -0.01224879 polysorbate 61 1.06 1.077435 -0.01743537 polysorbate 65 1.1 1.009321 0.09067857 polysorbate 80 1 1.120905 -0.1209049 polysorbate 81 1 1.086984 -0.08698431 polysorbate 85 1 1.023447 -0.02344745 PPG-12 1.004 0.9823721 0.02162785 PPG 124 1.385 1.303865 0.08113532 PPG-17 1.007 1.018176 -0.01117602 PPG-20 1.007 0.982628 0.02437199 PPG-26 1.002 1.018181 -0.01618106 PPG-30 1.002 1.018111 -0.01611072 PPG-9 1.005 1.017635 -0.0126355 PPG-24-buteth-27 1.041 1.01209 0.0289096 PPG-28-buteth-35 1.05 1.014483 0.03551722 PPG-33-buteth-45 1.05 1.016341 0.03365936 PPG-3 myristyl ether 0.9 0.888785 0.01121496 PPG-36 oleate 0.987 0.9637764 0.0232236 PPG-11 stearyl ether 0.939 0.9292682 0.009731761 prenyl acetate 0.919 0.9231148 -0.004114787 procymidone 1.43 1.392885 0.03711465 prodiamine 1.47 1.43184 0.0381599 L-proline 1.064 1.181644 -0.117644 propachlor 1.242 1.224574 0.017426 1,3-propanediol 1.053 1.031204 0.02179625 1,3-propanedithiol 1.0772 1.077506 -0.0003062123 1,3-propanesultone 1.392 1.351043 0.04095654 1-propanethiol 0.841 0.9123984 -0.07139837 2-propanethiol 0.8143 0.897836 -0.08353596 propanil 1.25 1.401769 -0.151769 1-propanol 0.804 0.7785633 0.02543676 2-propanol 0.785 0.7771916 0.007808455 propargyl alcohol 0.963 0.864461 0.09853897 propenal 0.8389 0.907644 -0.06874395 (E)-1-propenol 0.854 0.8471963 0.006803653 propham 1.09 1.134928 -0.04492801 beta-propiolactone 1.142 1.18455 -0.04255009 propionic acid 0.99 0.9855915 0.004408477 propionitrile 0.772 0.8352772 -0.06327718 propofol 0.955 0.922051 0.03294904 propyl acetate 0.888 0.9274344 -0.03943441 n-propylamine 0.719 0.7509353 -0.03193528 propylene carbonate 1.205 1.266817 -0.06181708 propylene glycol 1.036 1.036 -7.727152E-14 propylene glycol stearate 0.849 0.8993215 -0.05032152 R-(+)-propylene oxide 0.829 0.9399822 -0.1109822 S-(-)-propylene oxide 0.829 0.9400043 -0.1110044 propyl formate 0.904 0.9566849 -0.05268492 2-propyn-1-amine 0.803 0.8286034 -0.02560339 propyne 0.7062 0.6835726 0.02262739 pulegone 0.9346 0.9154131 0.01918684 pyrazine 1.031 1.120318 -0.08931801 pyrazolidine 0.9952 0.9842064 0.0109936 pyrene 1.271 1.186653 0.08434654 pyridaphenthion 1.325 1.333169 -0.008169338 pyridazine 1.1035 1.156581 -0.05308085 pyridine 0.983 1.018252 -0.03525243 2-pyridinecarbonitrile 1.081 1.139163 -0.05816332 2-pyridineethanol 1.093 1.069408 0.02359223 2-pyridinemethanol 1.131 1.065739 0.0652613 2-pyridylacetonitrile 1.059 1.081561 -0.02256116 pyrifenox 1.28 1.325766 -0.04576649 pyrimidine 1.016 1.120938 -0.1049379 2-pyrone 1.197 1.13656 0.06044042 pyrrole 0.967 1.043272 -0.07627191 pyrrolidine 0.852 0.8789172 -0.02691723 2-pyrrolidone 1.1116 1.142681 -0.03108054 3-pyrroline 0.902 0.924667 -0.02266701 quinaldine 1.058 1.081263 -0.02326298 quinic acid 1.35 1.342294 0.007706364 quinoline 1.09 1.114587 -0.02458699 R-25788 1.202 1.202 -5.084821E-14 resorcinol 1.272 1.253831 0.01816898 resorcinol diacetate 1.178 1.203211 -0.02521094 rhodanine 0.868 0.868 -8.437695E-15 rhodinol 0.8549 0.8473498 0.007550179 sabinene 0.844 0.9812214 -0.1372214 saccharin 0.828 0.828 -3.241851E-14 safrole 1.095 1.123493 -0.02849327 salicyl alcohol 1.16 1.121414 0.03858567 salicylaldehyde 1.167 1.180328 -0.01332774 salicylic acid 1.443 1.392429 0.0505715 sarin 1.09 1.135166 -0.04516584 semagacestat 1.22 1.227343 -0.007343453 senecionine 1.25 1.348065 -0.09806536 L-serine 1.603 1.603 -3.197442E-14 sevoflurane 1.505 1.406508 0.09849186 siduron 1.08 1.16432 -0.08432041 simazine 1.3 1.222612 0.0773878 sorbitan dioleate 1 0.9601698 0.0398302 sorbitan oleate 1.01 0.8824165 0.1275835 sorbitan sesquioleate 0.989 1.141565 -0.1525647 sorbitan stearate 1.01 0.8722844 0.1377156 sorbitan trioleate 1 0.9415261 0.05847396 sorbitol 1.2879 1.454057 -0.1661567 sotolon 1.049 1.049 -5.595524E-14 soyamine 0.81 0.8097348 0.0002651999 sozoiodolic acid 2.8 2.809276 -0.00927633 spermidine 0.925 0.8961843 0.02881577 spermine 0.937 0.9335902 0.003409725 squalane 0.81 0.7320915 0.07790847 squalene 0.8584 0.8255736 0.03282644 stearamide DEA 0.96 0.9802807 -0.02028074 stearamide MEA 0.89 0.929093 -0.03909299 stearamide MEA-stearate 0.844 0.8956791 -0.05167905 stearamine 0.792 0.7868181 0.005181836 stearoyl chloride 0.897 0.8177539 0.0792461 stearyl alcohol 0.815 0.827225 -0.01222498 cis-stilbene 1.011 0.9969454 0.01405462 trans-stilbene 0.97 0.9964439 -0.02644392 Stoddard solvent 0.79 0.7337579 0.0562422 styrene 0.909 0.8899229 0.01907705 succinic anhydride 1.5 1.373759 0.1262408 succinimide 1.41 1.39446 0.01554027 sucrose 1.587 1.638862 -0.05186187 sulfamide 1.611 1.611 -1.665335E-14 sulfanilamide 1.08 1.08 -1.021405E-14 sulfanilic acid 1.485 1.379756 0.1052439 sulfentrazone 1.21 1.21 -3.996803E-15 sulfluramid 1.62 1.669323 -0.04932258 sulfolane 1.2606 1.205735 0.05486475 sulfur dioxide 2.6288 2.6288 8.881784E-15 sulfuric acid 1.87 1.87 -8.282264E-14 sulfur mustard 1.27 1.242829 0.02717072 sulfur trioxide 1.92 1.872638 0.04736247 synephrine 1.6721 1.400378 0.2717214 2,4,5-T 1.8 1.599537 0.2004631 L-tartaric acid 1.79 1.725798 0.06420167 TCA 1.6013 1.529645 0.07165539 TEA-dodecylbenzenesulfonate 1.07 1.156825 -0.0868254 TEA-lauryl sulfate 1.02 0.995713 0.02428696 terbacil 1.34 1.34 -7.771561E-14 terephthalic acid 1.522 1.572035 -0.05003478 terpineol acetate 0.959 0.9592076 -0.0002076066 alpha-terpineol 0.9386 0.8903618 0.04823824 terpinolene 0.8632 0.8624595 0.0007405116 2-tert-butylcyclohexyl aceta0.942 0.9110519 0.03094805 4-tert-butylcyclohexyl aceta0.9375 0.918237 0.019263 4-tert-butylphenol 0.908 1.006748 -0.09874784 4-tert-pentylcyclohexanone 0.923 0.8830436 0.03995638 1,1,2,2-tetrabromoethane 2.967 2.967 2.713385E-13 1,2,4,5-tetrachlorobenzene 1.858 1.713665 0.144335 1,1,2,2-tetrachloroethane 1.586 1.586 -7.460699E-14 tetrachloroethylene 1.623 1.56545 0.05755034 tetrachlorosilane 1.48 1.491401 -0.01140074 tetracosane 0.797 0.7558358 0.04116413 tetradecane 0.763 0.7424249 0.02057511 tetraethylene glycol dimethy1.009 0.9350703 0.07392969 tetraethylenepentamine 0.998 0.9963378 0.001662238 2,3,3,3-tetrafluoro-1-propen1.1 1.1 -2.220446E-14 tetrahydro-4-methyl-2-propyl0.98 0.9688526 0.01114744 tetrahydrofuran 0.887 0.9078816 -0.02088151 tetrahydro-4-methyl-2-(2-met0.9495 0.8883745 0.06112551 tetrahydronaphthalene 0.973 0.9700356 0.002964355 tetrahydro-3-pentyl-2H-pyran0.976 0.9555442 0.02045578 tetrahydropyran 0.881 0.8995982 -0.01859827 tetrahydrothiophene 0.999 1.011373 -0.01237338 tetralin 0.975 0.9757854 -0.0007854244 alpha-tetralone 1.099 1.087403 0.01159658 1-(2,3,8,8-tetramethyl-1,2,30.964 0.938777 0.02522303 1-(2,3,8,8-tetramethyl-1,2,30.964 0.9372098 0.02679013 4,9,12,12-tetramethyl-5-oxat0.941 0.9303576 0.0106424 1,1,3,3-tetramethylurea 0.971 0.9621609 0.008839145 tetranitromethane 1.623 1.623 6.439294E-15 thianaphthene 1.15 1.198925 -0.04892548 thiazole 1.2 1.270843 -0.07084335 thiazolidine 1.131 1.111008 0.01999159 thietane 1.028 1.057732 -0.02973203 thiirane 1.01 1.152335 -0.1423353 thiobencarb 1.16 1.179469 -0.01946893 thiocyanic acid 2.04 2.04 -2.753353E-14 thiomorpholine 1.026 1.063115 -0.03711463 thiophene 1.0649 1.156995 -0.09209463 thiophenol 1.0766 1.131605 -0.05500515 thiophosphoryl chloride 1.67 1.749764 -0.07976446 thiopropionic acid 1.218 1.24539 -0.02739026 thiourea 1.405 1.405 -4.773959E-14 L-Threo-B-hydroxyleucine 1.181 1.203875 -0.0228752 thujone 0.92 0.9530876 -0.03308762 thymol 0.96 0.9664608 -0.006460815 p-tolualdehyde 1.019 1.018551 0.0004485913 toluene 0.867 0.9034788 -0.03647879 toluene sulfonic acid 1.24 1.255525 -0.01552466 o-toluic acid 1.06 1.243957 -0.1839574 p-toluic acid 1.06 1.232514 -0.1725142 p-tolunitrile 0.9805 1.034469 -0.05396939 toxaphene 1.65 1.685938 -0.03593807 transfluthrin 1.507 1.429538 0.07746227 trehalose 1.58 1.568277 0.01172266 triacetin 1.1562 1.07088 0.08532022 triacontanyl palmitate 0.855 0.8133634 0.0416366 triadimefon 1.22 1.209129 0.0108707 triadimenol 1.27 1.30983 -0.0398302 triallate 1.273 1.204597 0.06840269 3,4,5-triaminopyridine 1.387 1.387 -1.332268E-14 1,3,5-triazine 1.38 1.226408 0.1535918 tributyl phosphate 0.9727 0.9680457 0.004654307 trichloroacetic acid 1.63 1.549814 0.08018555 1,2,4-trichlorobenzene 1.46 1.56876 -0.1087596 1,1,1-trichloroethane 1.338 1.362994 -0.02499359 2,2,2-trichloroethanol 1.55 1.55 -7.593925E-14 trichloroethylene 1.462 1.516761 -0.05476085 trichlorofluoromethane 1.494 1.494 -2.287059E-14 trichloroisocyanuric acid 2.19 2.19 -5.77316E-15 2,4,6-trichlorophenol 1.675 1.670011 0.004989372 trichlorosilane 1.342 1.386636 -0.04463563 2,2',2''-trichlorotriethylam1.2347 1.154681 0.08001904 1,1,2-trichlorotriflouroetha1.564 1.623599 -0.05959928 tricresyl phosphate 1.143 1.186296 -0.04329563 tricyclazole 1.4 1.352179 0.04782114 tricyclodecenyl propionate 1.052 1.046781 0.005218715 tridecane 0.756 0.7397484 0.01625158 trideceth-10 1.02 0.9754666 0.04453339 trideceth-12 1.03 0.9846815 0.04531846 trideceth-15 1.02 0.9951261 0.02487385 trideceth-3 0.94 0.909156 0.03084402 trideceth-6 0.98 0.947424 0.03257602 trideceth-6 phosphate 1.05 1.007333 0.04266655 trietazine 1.22 1.135367 0.08463263 triethanolamine 1.124 1.102684 0.02131593 triethylamine 0.726 0.7517055 -0.02570543 triethyl citrate 1.33 1.314503 0.01549688 triethylene glycol 1.125 1.085119 0.03988098 triethylene glycol dimethacr1.072 1.062351 0.009649321 triethylene glycol dimethyl 0.986 0.9262478 0.05975216 triethylene glycol ethyl eth1.018 0.9845592 0.03344084 triethyl phosphate 1.072 1.022515 0.04948489 trifloxystrobin 1.36 1.290367 0.06963294 trifluoroacetic acid 1.489 1.595923 -0.1069231 trifluoromethylbenzene 1.199 1.242157 -0.04315718 trilinolein 0.925 0.9819121 -0.05691209 trimethylamine 0.656 0.7318541 -0.07585412 1,2,3-trimethylbenzene 0.89 0.8724394 0.01756057 1,2,4-trimethylbenzene 0.8761 0.8485962 0.02750378 (1,7,7-trimethylbicyclo(2.2.0.981 1.012387 -0.03138731 trimethylcyclododeca-5,9-die0.908 0.9165635 -0.008563519 alpha,3,3-trimethyl-1-cycloh0.936 0.9290061 0.006993863 1-(3,5,6-trimethyl-3-cyclohe0.879 0.9053236 -0.02632354 1-(2,6,6-trimethyl-2-cyclohe0.926 0.9305252 -0.004525178 alpha,3,3-trimethylcyclohexy0.928 0.9200199 0.007980096 trimethylcyclopentenylmethyl0.984 0.961776 0.02222407 3,5,5-trimethylhexyl acetate0.866 0.8423214 0.02367857 2,3,4-trimethylpentane 0.718 0.6928533 0.02514665 2,2,4-trimethyl-4-phenyl-but0.925 0.9379933 -0.0129933 trimethyl phosphate 1.2144 1.222889 -0.008488788 trimyristin 0.862 0.8749546 -0.0129546 trinitromethane 1.469 1.469 -6.616929E-14 triphenylene 1.302 1.16895 0.1330498 tripropylamine 0.753 0.7638878 -0.01088778 TRISAMBER® 0.935 0.9208195 0.01418054 tromethamine 1.328 1.328 -6.106227E-14 tropane 0.931 0.9480099 -0.01700994 tuamnoheptane 0.766 0.7770519 -0.01105197 L-tyrosine 1.46 1.401911 0.05808878 undecanal 0.825 0.8081336 0.01686636 1-undecanol 0.8298 0.8315437 -0.001743701 2-undecanol 0.828 0.8235525 0.004447446 2-undecanone 0.829 0.8089131 0.02008697 10-undecenal 0.845 0.7943666 0.05063344 8-undecenal 0.845 0.8234469 0.02155312 undecylenic acid 0.9102 0.9155051 -0.005305085 uniconazole 1.28 1.271908 0.008092164 uniconazole-P 1.28 1.281434 -0.001434395 uracil 1.32 1.32 -7.438494E-14 urea 1.32 1.32 -5.329071E-14 urethane 1.056 1.065984 -0.009983799 uridine 0.99308 0.99308 -2.498002E-14 delta-valerolactone 1.079 1.100789 -0.02178945 gamma-valerolactone 1.0465 1.146971 -0.1004708 L-Valine 1.316 1.316 -2.176037E-14 valproic acid 0.905 0.8705099 0.03449009 vanillin 1.056 1.189732 -0.1337325 d-verbenone 0.978 0.9957891 -0.01778907 vernolate 0.954 0.9613264 -0.007326437 vinyl acetate 0.934 0.9456565 -0.01165645 vinyl chloride 0.9106 0.9106 -4.241052E-14 vinylene carbonate 1.355 1.274326 0.08067366 vitamin E [a-tocopherol] 0.95 0.9375062 0.01249382 VX 1.0083 1.002086 0.006214196 water 1 0.9023808 0.09761921 m-xylene 0.868 0.860348 0.007651961 o-xylene 0.897 0.8849521 0.01204793 p-xylene 0.866 0.8603479 0.005652073 xylitol 1.52 1.378146 0.1418542 ____________________________________________________________________ Molecular weight range used in building the models: 2.01588 - 1451200 Only H,C,N,O,F,P,S,Cl,Br,I were considered... Variables included in every model: mw/mv Number of H atoms Number of N atoms Number of C atoms Number of O atoms Number of Cl atoms Number of Br atoms Number of F atoms Number of S atoms Number of Si atoms Number of Al atoms Number of P atoms Number of B atoms Probability cut-off: 0.05 Transformation Index: 0 Property Index: 0 Parms: 0.08988 ; 4.933 ; 2.01588 ; 1451200 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 6:03:38 PM 1/24/2018 ;