_____________________________________________________________________________ Model of Lit_boiling_point__C_ _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 1957 518627303.361301 F=1788.6296325 Mean 1 153396202.451606 rsquare=0.9982932 Total (corrected) 1956 365231100.909695 s=20.5650229 Regression 482 364607716.581957 756447.5447758 Residual 1474 623384.3277379 422.9201681 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = -61.383198 2.59895 23.6184 <<0.00000001 Number of W atoms 154.36154 0.948416 162.757 <<0.00000001 Number of W 5735.0215 20.7206 276.779 <<0.00000001 Number of Hf atoms 5375.4565 20.7133 259.517 <<0.00000001 Number of C!-Ta! pairs 99.5681 17.5154 5.68462 0.0000000150824 Number of Zr+++ atoms 4470.3833 20.7286 215.663 <<0.00000001 Number of Zr atoms 4275.4565 20.7133 206.411 <<0.00000001 Number of O-Al(=O) pairs 1454.7466 7.42117 196.027 <<0.00000001 Number of F- atoms -282.66061 59.8171 4.72542 0.00000246008 Number of Ce atoms 250.31308 1.48061 169.06 <<0.00000001 Number of Fe(=O) 3165.5735 29.3237 107.953 <<0.00000001 Number of H atoms -3.8607838 0.286663 13.468 1.32574E-39 Number of N atoms 53.571579 1.41937 37.7433 <<0.00000001 Number of C atoms 22.264101 0.682705 32.6116 <<0.00000001 Number of O atoms 42.963329 1.00489 42.7542 <<0.00000001 Number of consecutive carbons Squared -0.42952538 0.0294262 14.5967 <<0.00000001 Number of C(=O)-O- pairs 950.65759 21.9493 43.3114 <<0.00000001 Number of F atoms -10.060122 0.742719 13.545 5.09533E-40 Number of Al!-Al! pairs 860.12775 6.90953 124.484 <<0.00000001 Number of Sb atoms 678.74658 10.3894 65.3309 <<0.00000001 Number of Al#Sb pairs 1849.6366 23.1163 80.0144 <<0.00000001 Number of Sb--- atoms 1648.3832 20.7286 79.5222 <<0.00000001 Number of Cl- atoms1451.1301 20.6175 70.3833 <<0.00000001 Number of Cl- -905.6239 45.6071 19.8571 <<0.00000001 Number of Bi+++ atoms 1625.3832 20.7286 78.4126 <<0.00000001 Number of Ca++ 1545.3832 20.7286 74.5532 <<0.00000001 Number of Ca atoms 2868.4199 20.6966 138.594 <<0.00000001 Number of Co++ atoms 2988.3833 20.7286 144.167 <<0.00000001 Number of Co atoms 1036.692 20.7238 50.0242 <<0.00000001 Number of Cu++ atoms 2623.3833 20.7286 126.559 <<0.00000001 Number of Ge*Ge* pairs 241.19859 1.72738 139.632 <<0.00000001 Number of Ge(=S)(=S) 1454.844 21.0683 69.0537 <<0.00000001 Number of In+++ atoms 2133.3833 20.7286 102.92 <<0.00000001 Number of Fe++ atoms 2923.3833 20.7286 141.031 <<0.00000001 Number of Pb*Pb* pairs 90.519157 1.03643 87.3375 <<0.00000001 Number of O-Pb pairs 796.13153 10.6915 74.4638 <<0.00000001 Number of Pb(F)(F) 1374.5034 20.7163 66.3488 <<0.00000001 Number of Pb+ atoms1677.0276 60.0592 27.9229 <<0.00000001 Number of Li+ atoms1393.9604 14.7294 94.6381 <<0.00000001 Number of Li atoms 1147.7908 21.1373 54.3016 <<0.00000001 Number of Mn++ atoms 2122.3833 20.7286 102.389 <<0.00000001 Number of Mo atoms 1087.4932 20.7787 52.3369 <<0.00000001 Number of K+ atoms 935.6239 35.1308 26.6326 <<0.00000001 Number of Ni++ atoms 2974.3833 20.7286 143.492 <<0.00000001 Number of H(OH) 1084.4441 30.6809 35.3459 <<0.00000001 Number of Ra-- atoms 1798.3832 20.7286 86.7586 <<0.00000001 Number of O!-Si! pairs 234.18942 15.2574 15.3492 <<0.00000001 Number of Ag+++ atoms 2223.3833 20.7286 107.262 <<0.00000001 Number of Ag atoms 1221.4434 20.7091 58.9809 <<0.00000001 Number of Ag(Cl) 350.0943 29.1153 12.0244 3.49909E-32 Number of C(=O)(CH3)-O- pairs 770.66888 24.7372 31.1543 <<0.00000001 Number of C(=O)(OH)-O- pairs 608.48553 23.2098 26.2167 <<0.00000001 Number of O- 1102.4851 54.5342 20.2164 <<0.00000001 Number of O--S(=O)(=O) pairs 543.53656 14.3815 37.7943 <<0.00000001 Number of Sn(H)(H)(F)(F) 939.22504 20.7148 45.3408 <<0.00000001 Number of Sn+++ atoms 2663.3833 20.7286 128.488 <<0.00000001 Number of Sn(=O)(=O) 1825.4565 20.7133 88.1295 <<0.00000001 Number of Ti(Cl)(Cl)(Cl) 910.84644 20.8379 43.711 <<0.00000001 Number of W(=O)(=O)(=O) 1478.1317 20.7973 71.0733 <<0.00000001 Number of Zn++ atoms 968.38318 20.7286 46.7173 <<0.00000001 Number of O-Ca++ pairs -316.21161 18.7596 16.856 <<0.00000001 Number of C(H)(H)-N+(CH3)(CH3) pairs -347.24777 17.8615 19.4412 <<0.00000001 Number of Cd-- atoms 828.38318 20.7286 39.9633 <<0.00000001 Number of consecutive carbons 12.516466 0.63806 19.6164 <<0.00000001 Number of Cl atoms 36.845581 1.27042 29.0027 <<0.00000001 Number of C(H)(H)-C(=O)(OH) pairs 54.029827 6.18081 8.74155 4.85076E-18 Number of S atoms 70.96344 2.7831 25.498 <<0.00000001 Number of C(=O)(CH3)-O pairs -24.436472 3.18615 7.66959 2.70146E-14 Number of C(=O)-N(H) pairs -153.73682 16.8516 9.12296 1.76537E-19 Number of Br atoms 62.141296 2.25242 27.5886 <<0.00000001 Number of C(=O)(CH3)-N! pairs 187.54306 21.8631 8.57806 1.93048E-17 Number of C(=O)!-N(H)! pairs 132.77464 20.4254 6.50045 0.000000000101349 Number of C!-N(H)! pairs 55.255928 10.1807 5.4275 0.0000000642537 Number of C(H)*C(OH)* pairs 13.884684 3.39478 4.09001 0.0000448841 Number of I atoms 84.592369 4.73033 17.883 <<0.00000001 Number of C(H)*C(NH2)* pairs 40.173672 5.88818 6.82277 1.18669E-11 Number of C*-C(=O)(OH) pairs 33.391132 5.38714 6.19831 0.000000000694192 Number of C(H)(H)-C(H)(H)(OH) pairs 76.771133 4.20016 18.2781 <<0.00000001 Number of H(F)_salt82.850655 18.5662 4.46244 0.00000856407 Number of N(=O)-O pairs -82.676567 9.44532 8.75318 4.39285E-18 Number of C(H)!-C(H)(H)(OH) pairs 37.928246 6.3477 5.97511 0.00000000272509 Number of Ar atoms -124.46481 20.7286 6.0045 0.00000000228209 Number of C(H)*C(NO2)* pairs -29.965059 9.27169 3.23189 0.0012502 Number of As atoms 67.993187 10.6142 6.40586 0.000000000186792 Number of O-As(=O) pairs 130.75342 14.7295 8.87696 1.51792E-18 Number of C*-C(CH3)(CH3)! pairs -236.77467 30.0803 7.87143 5.75778E-15 Number of C(H)(CH3)-N(CH3) pairs -311.9505 37.2221 8.38079 9.90423E-17 Number of B(OH)(OH)(OH) 245.03436 20.7782 11.7929 4.65992E-31 Number of C(=O)-C(CH3)(CH3)(CH3) pairs -252.79556 21.223 11.9114 1.24473E-31 Number of C(H)(OH)-C(H)(H)(OH) pairs 68.929131 7.59929 9.07047 2.80641E-19 Number of Ca++(F) 655.37085 67.7154 9.67832 1.13136E-21 Number of C(=O)(=O)-115.83076 20.696 5.59676 0.0000000249193 Number of C(H)(H)-C(NH2)(CH3)(CH3) pairs -1969.3148 362.6 5.43109 0.0000000629924 Number of C(H)-N pairs -217.68735 15.4055 14.1305 3.05483E-43 Number of C(#N)-C(#N) pairs -134.80299 20.7932 6.48302 0.000000000113506 Number of C-C* pairs 203.37044 40.7515 4.99051 0.000000655535 Number of C(CH3)(CH3)-C(H)(H)(OH) pairs 31.822279 10.4033 3.05885 0.00225199 Number of C(H)(CH3)-N(CH3)(CH3) pairs -232.91092 13.7173 16.9793 <<0.00000001 Number of O(NO2)(NO2) -166.8127 21.5328 7.74691 1.50073E-14 Number of N(=O)(=O)(NO2) -158.51215 21.2202 7.46986 1.20302E-13 Number of N(=O)(NO2) -143.5916 20.9883 6.8415 1.04457E-11 Number of C(H)(H)(NO2)(NO2) -166.35187 21.1998 7.84685 6.96373E-15 Number of C(CH3)(CH3)!-N(H)! pairs -219.07394 20.7589 10.5533 2.32332E-25 Number of C(H)(H)=C(H)(H) pairs -93.416702 20.6454 4.52482 0.0000064077 Number of C(H)(H)-O(NO2) pairs -33.500511 7.56323 4.42939 0.00000997204 Number of C(=S)!-N(H)! pairs 82.43055 10.4226 7.90886 4.30522E-15 Number of C(F)(F)-C(F)(F) pairs 16.686823 3.14512 5.30562 0.000000125017 Number of C!=C(NH2)! pairs -293.16516 25.7668 11.3776 4.34156E-29 Number of Fe atoms 266.84647 20.8379 12.8058 4.10976E-36 Number of F(F) -106.49656 20.7163 5.14071 0.000000301006 Number of C(CH3)!-C(H)(H) pairs 134.83194 34.3302 3.92751 0.0000888079 Number of He atoms -207.61681 20.7286 10.016 4.6129E-23 Number of C!=N pairs 1129.5027 240.436 4.69773 0.00000281382 Number of H(H) -183.77423 20.7102 8.87361 1.56256E-18 Number of C(H)(H)!-S(=O)(=O)! pairs 53.027737 7.65782 6.92465 5.90626E-12 Number of C(=O)=C(H)(H) pairs -97.361031 20.6438 4.71624 0.00000257231 Number of Kr atoms -92.031807 20.7286 4.43985 0.0000095042 Number of Pb(Cl)(Cl) 937.69202 20.7238 45.2471 <<0.00000001 Number of C(H)-N(CH3)(CH3) pairs -202.69888 20.9889 9.65745 1.37437E-21 Number of Hg++ atoms 418.11319 20.7286 20.1708 <<0.00000001 Number of C(H)(H)(H)(H) -119.52471 20.6675 5.78322 0.000000008512 Number of C(NO2)!-O! pairs -267.83881 24.9256 10.7455 3.2988E-26 Number of Ne atoms -184.66281 20.7286 8.9086 1.15439E-18 Number of N(#N) -241.54996 20.799 11.6135 3.36051E-30 Number of N(=O)(#N)-167.85051 20.7765 8.07888 1.13174E-15 Number of O(=O) -207.50546 20.7133 10.018 4.52471E-23 Number of O(=O)(=O)-179.50679 20.7787 8.63897 1.15705E-17 Number of C(H)(CH3)!-N(H)! pairs -162.98549 20.6808 7.88101 5.34544E-15 Number of P(Cl)(Cl)(Cl)(Cl)(Cl) 367.1553 21.2929 17.2431 <<0.00000001 Number of P*S* pairs 44.769211 3.56404 12.5614 7.33897E-35 Number of Se- atoms746.38318 20.7286 36.0074 <<0.00000001 Number of Sn(H)(H)(Cl)(Cl) 616.00458 20.7396 29.7019 <<0.00000001 Number of C(H)(H)-S(=O)(CH3) pairs 67.326706 21.0396 3.20001 0.00139627 Number of S(=O)(=O)(OH)(OH) 165.4872 20.9987 7.88082 5.3533E-15 Number of Ta atoms 341.18381 20.8968 16.3271 <<0.00000001 Number of C(NO2)(NO2)(NO2)(NO2) -255.06128 27.1454 9.39613 1.52222E-20 Number of C(H)!-N(CH3)(CH3) pairs -282.91064 21.4672 13.1787 4.63023E-38 Number of C!-C(H)(OH) pairs -250.30447 23.9181 10.4651 5.6315E-25 Number of Xe atoms -46.716305 14.7721 3.16247 0.00158836 Number of Se!-Se! pairs -213.95393 11.2576 19.0053 <<0.00000001 Number of C!-C(H)(H) pairs -55.101864 9.96788 5.52794 0.0000000367435 Number of C*C* pairs 7.0386844 1.30047 5.4124 0.0000000698275 Number of C(=O)!-C(H)(H)! pairs 11.370015 2.93801 3.86998 0.000112414 Number of C(H)-C(=O)(OH) pairs 49.263313 5.96589 8.25749 2.70467E-16 Number of C(=O)(NH2)(CH3) 143.64572 20.6347 6.96137 4.58247E-12 Number of C(H)#C(H) pairs -73.738266 20.6674 3.56786 0.000368574 Number of C(#N)-C(H)(H) pairs 29.69813 5.87324 5.05652 0.000000466835 Number of C(=O)!-O! pairs 95.051842 14.9519 6.35718 0.000000000255039 Number of C!-C! pairs 155.38792 24.1669 6.42979 0.000000000160147 Number of C(H)(H)-C(H)(OH)(CH3) pairs 21.386129 3.58767 5.96101 0.00000000296642 Number of C(=O)-C(CH3) pairs -40.534637 16.0609 2.5238 0.0116878 Number of C(H)(H)-Si pairs 1022.8926 150.115 6.81404 1.25922E-11 Number of Al(Br)(Br)(Br) 142.9593 21.5429 6.63604 4.15919E-11 Number of C(H)(NH2)-C(H)(H)(OH) pairs 69.885124 9.27991 7.5308 7.65607E-14 Number of C(NH2)-N(H)(NH2) pairs 49.097805 24.1048 2.03685 0.0417996 Number of C(H)!-N(H)! pairs 115.4807 12.522 9.22221 7.3009E-20 Number of C(H)(H)-O(NH2) pairs 128.4894 21.149 6.07544 0.0000000014821 Number of C(H)(H)-P(=O)(OH)(OH) pairs 40.823936 7.4208 5.50129 0.0000000426565 Number of P(=O)-S pairs 1937.6239 339.346 5.70987 0.0000000130379 Number of C-C(H)(H)(OH) pairs 34.323612 6.28142 5.46431 0.0000000524111 Number of C(H)(Br)-C(H)(CH3)(CH3) pairs -171.31377 22.668 7.55752 6.2734E-14 Number of C(=O)(NH2)-C(H)(H)(Br) pairs 127.53712 20.7241 6.15406 0.000000000913718 Number of C(CH3)(CH3)!-O! pairs -165.29965 51.1216 3.23346 0.00124338 Number of C(=O)-S pairs -164.04907 12.009 13.6605 1.20287E-40 Number of O(Cl)Ca++ pairs 788.31976 52.0613 15.1422 <<0.00000001 Number of C(H)(F)(F)-N! pairs -195.17468 30.8406 6.32849 0.000000000306117 Number of C-N(H) pairs -22.103235 3.70368 5.96791 0.00000000284589 Number of Cr(=O)(=O)(OH)(OH) 148.10371 20.8908 7.08941 1.87343E-12 Number of Cr(=O)(=O)(=O) 182.49321 20.7787 8.7827 3.41364E-18 Number of C(#N)(NH2) 187.61057 20.7621 9.03618 3.79376E-19 Number of C=C(Cl)(Cl) pairs 378.82376 60.5388 6.25754 0.00000000047922 Number of C(Cl)!-C(Cl)! pairs -34.842381 3.71097 9.38903 1.62364E-20 Number of C(CH3)(CH3)-S pairs -193.74586 22.6321 8.56066 2.23303E-17 Number of S(=O)(=O)(CH3)(CH3) 111.73174 20.7721 5.37894 0.0000000839062 Number of C(=O)-C(Cl)(Cl)(CH3) pairs -219.34634 22.2321 9.86619 1.93022E-22 Number of C(H)(H)(H)(CH3) -71.295135 20.6393 3.45433 0.000563412 Number of C(H)(H)(CH3)-N(CH3) pairs -79.145859 29.9302 2.64435 0.0082503 Number of C(F)*C(OH)* pairs 147.99109 20.7102 7.1458 1.25751E-12 Number of C*-C(OH) pairs -44.786057 14.9754 2.99065 0.00281862 Number of C(H)(=O)(NH2) 157.60747 20.6548 7.63056 3.62727E-14 Number of C(F)(F)(Br)-O pairs -292.61658 21.6364 13.5242 6.59556E-40 Number of H(Cl)_salt -87.9151 17.0164 5.16648 0.000000262817 Number of S- -1019.8932 66.705 15.2896 <<0.00000001 Number of C(CH3)!-N(H)(CH3) pairs -161.87367 20.6476 7.83983 7.35179E-15 Number of C(OH)!-C(H)(H) pairs -196.77522 20.9982 9.37105 1.91147E-20 Number of C(H)(H)(OH)(OH) 151.46465 20.6757 7.32572 3.45709E-13 Number of N(=O)-O(CH3) pairs -102.828 20.6927 4.96928 0.000000730499 Number of C(H)(H)=C(CH3)(CH3) pairs -99.470604 20.6233 4.82321 0.00000152186 Number of C(=O)(OH)-C(NH2)(CH3) pairs 154.49478 20.7471 7.44656 1.42863E-13 Number of C(H)-O(NO2) pairs -126.8672 23.0589 5.50187 0.0000000425189 Number of C(H)(CH3)!-N(CH3)! pairs -154.59679 20.7045 7.46683 1.23026E-13 Number of Na+ 731.05365 52.5334 13.916 4.77282E-42 Number of S(=O)(=O)-104.15997 20.8061 5.00623 0.000000604831 Number of S(F)(F)(=O)(=O) -129.03973 20.823 6.19698 0.000000000699978 Number of C!-Ti! pairs 41.247383 0.349587 117.989 <<0.00000001 Number of C(Cl)=C(Cl)(Cl) pairs -213.92957 29.1408 7.34123 3.08877E-13 Number of C(H)(H)-P pairs 31.410154 6.94442 4.52308 0.00000646013 Number of N- atoms -133.58014 20.6966 6.45421 0.000000000136795 Number of C(H)-N+(H)(H)(H) pairs -191.47598 35.687 5.36543 0.0000000903366 Number of C*-C! pairs -56.970867 17.1099 3.32969 0.000885565 Number of C(=O)(CH3)-N(H) pairs -825.2691 125.81 6.55965 6.88397E-11 Number of C(H)-C(=O)(NH2) pairs 75.951271 14.6956 5.1683 0.000000260308 Number of O(CH3)-Si pairs -355.49472 61.3037 5.79891 0.00000000776526 Number of N+(H)(H)(H)(H) 504.26227 33.6216 14.9982 <<0.00000001 Number of C(=S)-S pairs -73.393089 6.46617 11.3503 5.82213E-29 Number of C(CH3)!=N! pairs 103.18902 21.0382 4.90483 0.00000101234 Number of S(=O)(CH3)(CH3) 105.02399 20.7402 5.0638 0.000000449566 Number of C(H)(H)(OH)-C(H)(H)(OH) pairs 129.3116 20.659 6.25934 0.00000000047384 Number of O(H)(OH) 133.80423 20.7051 6.46237 0.000000000129761 Number of Mg++ atoms 382.37085 61.1517 6.25282 0.000000000493626 Number of B(H)*B(H)(H)(H)* pairs 39.057564 5.19268 7.52165 8.19507E-14 Number of C(H)(H)=C(H)(CH3) pairs -63.528072 20.6231 3.08043 0.00209579 Number of C(=O)(NH2)-C(H)(H)(CH3) pairs 110.1068 20.625 5.33852 0.000000104601 Number of Ta(Cl)(Cl)(Cl)(Cl)(Cl) -224.62851 29.8713 7.51987 8.30461E-14 Number of O- atoms -661.1311 47.749 13.846 1.1614E-41 Number of S- atoms -334.64441 56.3604 5.93758 0.00000000341434 Number of N-(H)(H) 240.87302 38.1604 6.31212 0.000000000339601 Number of C(H)!=C(H)! pairs -14.407674 2.63103 5.47605 0.0000000491 Number of C*-C(=O) pairs 35.449219 7.4549 4.75516 0.00000212776 Number of C(H)(H)(OH)-C(H)(NH2)(CH3) pairs 79.291428 14.6455 5.41404 0.0000000692022 Number of C(H)(NH2)-C(H)(NH2) pairs -83.935677 22.8883 3.66718 0.000251787 Number of C(=O)(CH3)-N pairs 39.280956 12.0313 3.26489 0.00111398 Number of C(H)(CH3)-C(H)(H)(OH) pairs 40.35556 9.33495 4.32306 0.0000161609 Number of C(=O)(OH)-C(H)(H)(F) pairs 98.150169 20.657 4.75141 0.00000216709 Number of H(I)_salt-54.708389 21.1304 2.58909 0.0096944 Number of S(H)(H) -60.511745 20.7903 2.91058 0.00364836 Number of S(=O)(=O)(=O) -92.123306 20.8785 4.41236 0.0000107813 Number of C(H)(H)!-Al(H)(CH3)(CH3)! pairs 28.801439 5.19001 5.5494 0.0000000325689 Number of C(H)(CH3)!-C(CH3)(CH3)! pairs 126.52621 23.4821 5.38819 0.0000000797588 Number of Si(H)(H)-Si(H)(H)(H) pairs 72.634735 10.3751 7.00086 3.48317E-12 Number of O(H)(H) 126.3545 20.6837 6.10889 0.00000000120727 Number of N(=O)(=O)184.26387 18.4053 10.0115 4.81644E-23 Number of C(H)(H)(OH)-C(H)(OH)(CH3) pairs 96.145103 20.652 4.65548 0.00000344939 Number of C(H)!-O pairs -31.089455 9.35421 3.32358 0.0009051 Number of C!-C(CH3)! pairs -111.27208 16.0755 6.92183 6.02228E-12 Number of C(H)(H)(OH)-C(H)(H)(NH2) pairs 100.58036 20.643 4.87238 0.00000119134 Number of C(=O)!-N(Br)! pairs 35.210964 10.7613 3.27198 0.00108654 Number of C(H)(H)-N(H) pairs 11.197518 5.20412 2.15166 0.031546 Number of N*N* pairs 70.02739 14.6533 4.77894 0.00000189352 Number of C(H)(OH)!-C(H)(OH)! pairs 107.31246 25.4675 4.2137 0.0000262647 Number of C(OH)*C(OH)* pairs 177.24629 53.6468 3.30395 0.000970542 Number of C*-C(=O)(NH2) pairs 32.632309 9.38814 3.47591 0.000520235 Number of F- atoms crossed with Number of F- atoms 626.08337 40.9111 15.3035 <<0.00000001 Number of H atoms crossed with Number of O atoms -0.10653336 0.0244114 4.36407 0.0000134317 Number of H atoms crossed with Number of C(=O)-O- pairs 265.91025 11.1683 23.8095 <<0.00000001 Number of H atoms crossed with Number of Li+ atoms -501.07425 20.4133 24.5464 <<0.00000001 Number of H atoms crossed with Number of Cl atoms 0.60225004 0.205817 2.92614 0.00347148 Number of H atoms crossed with Number of C(H)(H)-C(=O)(OH) pairs -1.8854078 0.336035 5.61074 0.0000000230164 Number of H atoms crossed with Number of C(=O)-N(H) pairs 6.767777 0.653929 10.3494 1.77993E-24 Number of H atoms crossed with Number of C(H)(H)!-O! pairs -0.86143363 0.0695203 12.3911 5.31577E-34 Number of H atoms crossed with Number of C(H)*C(NH2)* pairs -2.2606959 0.6607 3.42167 0.00063519 Number of H atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs -2.2408798 0.209552 10.6937 5.60192E-26 Number of H atoms crossed with Number of C(H)(H)-C(=O)(NH2) pairs -3.3963156 0.718074 4.72976 0.00000240861 Number of H atoms crossed with Number of H(F)_salt 11.953447 4.47661 2.6702 0.00764334 Number of H atoms crossed with Number of C(H)(H)-C(NH2)(CH3)(CH3) pairs 130.12291 25.2801 5.14725 0.000000290835 Number of H atoms crossed with Number of C-C* pairs 19.343721 3.65122 5.29788 0.000000130352 Number of H atoms crossed with Number of C(CH3)!-C(H)(H) pairs -7.5853992 0.950896 7.9771 2.52605E-15 Number of H atoms crossed with Number of C!=N pairs -64.161057 11.5464 5.55682 0.000000031236 Number of H atoms crossed with Number of C!-C! pairs -5.7590237 0.902796 6.3791 0.000000000221732 Number of H atoms crossed with Number of C(H)!-N(H)! pairs -8.9473524 1.28568 6.95926 4.65023E-12 Number of H atoms crossed with Number of Na+ -211.60135 12.3476 17.137 <<0.00000001 Number of H atoms crossed with Number of C(H)*C(H)* pairs -0.38249558 0.088804 4.30719 0.0000173532 Number of H atoms crossed with Number of O- atoms 33.307129 4.13731 8.05044 1.41775E-15 Number of N atoms crossed with Number of O atoms -4.6763916 0.611906 7.64234 3.31911E-14 Number of N atoms crossed with Number of K+ atoms -127.51894 35.8414 3.55786 0.00038279 Number of N atoms crossed with Number of C(=O)(OH)-C(H)(NH2) pairs 40.724834 4.70804 8.65006 1.05377E-17 Number of N atoms crossed with Number of Cl atoms -7.6169863 1.07045 7.11572 1.55604E-12 Number of N atoms crossed with Number of C(=O)(CH3)-N! pairs -161.4613 10.9703 14.7181 <<0.00000001 Number of N atoms crossed with Number of C(H)(H)-C(=O)(NH2) pairs 142.98375 12.4135 11.5184 9.47997E-30 Number of N atoms crossed with Number of C(H)(CH3)-N(CH3) pairs 143.73576 26.0506 5.51756 0.0000000389451 Number of N atoms crossed with Number of C(CH3)(CH3)-C(H)(H)(OH) pairs 150.10527 19.9756 7.51444 8.64646E-14 Number of N atoms crossed with Number of C(CH3)!-C(H)(H) pairs -94.32827 20.8428 4.5257 0.00000638147 Number of N atoms crossed with Number of C!-C(H)(H) pairs 31.564459 5.03952 6.26339 0.000000000461926 Number of N atoms crossed with Number of C(=O)!-O! pairs -66.738289 13.806 4.83402 0.00000144235 Number of N atoms crossed with Number of C(=O)-C(CH3) pairs 106.67497 30.5571 3.491 0.000491882 Number of N atoms crossed with Number of P(=O)-S pairs -658.87262 96.6352 6.81814 1.22458E-11 Number of N atoms crossed with Number of C(H)(H)-C(H)(H)(NH2) pairs 10.477565 2.12615 4.92794 0.000000900956 Number of N atoms crossed with Number of Mg++ atoms 105.34186 27.0013 3.90136 0.0000988861 Number of N atoms crossed with Number of C(H)!-O pairs -75.431335 15.6782 4.81123 0.00000161485 Number of C atoms crossed with Number of C(=O)-O- pairs -508.62173 18.0315 28.2075 <<0.00000001 Number of C atoms crossed with Number of Cl atoms -1.2967889 0.229512 5.65021 0.000000018376 Number of C atoms crossed with Number of C-C* pairs -39.78215 5.93961 6.69777 2.75715E-11 Number of C atoms crossed with Number of C(H)(H)-Si pairs -114.77478 14.9062 7.69983 2.148E-14 Number of C atoms crossed with Number of P(=O)-S pairs -149.07758 24.5339 6.07639 0.00000000147351 Number of C atoms crossed with Number of Na+ 242.1683 11.5575 20.9534 <<0.00000001 Number of C atoms crossed with Number of C(H)*C(H)* pairs 0.26616448 0.102194 2.60451 0.00927017 Number of C atoms crossed with Number of C(=O)(CH3)-N(H) pairs -54.082394 7.14959 7.5644 5.95873E-14 Number of C atoms crossed with Number of O(CH3)-Si pairs 39.461025 7.07329 5.57888 0.0000000275768 Number of O atoms crossed with Number of consecutive carbons Squared -0.031874191 0.00494116 6.45075 0.000000000139892 Number of O atoms crossed with Number of Cl atoms -3.7299607 0.669432 5.57183 0.0000000286983 Number of O atoms crossed with Number of C(H)*C(NO2)* pairs -30.095715 2.47351 12.1672 6.93997E-33 Number of O atoms crossed with Number of C!-C(H)(H) pairs 24.576778 3.93155 6.25116 0.000000000498806 Number of O atoms crossed with Number of C*C* pairs -4.8698025 0.699038 6.96644 4.42445E-12 Number of O atoms crossed with Number of C(=O)!-O! pairs -27.761055 4.99498 5.5578 0.0000000310639 Number of O atoms crossed with Number of C!-C! pairs 29.394258 7.65287 3.84095 0.000126464 Number of O atoms crossed with Number of C*-C! pairs 11.184589 3.07659 3.63539 0.000284734 Number of O atoms crossed with Number of C(=O)(CH3)-N(H) pairs 403.04285 45.5185 8.85448 1.84286E-18 Number of O atoms crossed with Number of C*C(CH3)* pairs -14.015698 2.34003 5.98954 0.00000000249798 Number of O atoms crossed with Number of C(=O)-C(H)(H) pairs -7.6893206 1.40137 5.487 0.0000000461959 Number of O atoms crossed with Number of N*N* pairs -35.556873 5.59416 6.35607 0.000000000256854 Number of consecutive carbons Squared crossed with Number of C(H)*C(OH)* pairs -0.088085137 0.0254193 3.46529 0.000541086 Number of consecutive carbons Squared crossed with Number of C*-C(CH3)(CH3)! pairs 0.82234544 0.17931 4.58617 0.00000480026 Number of consecutive carbons Squared crossed with Number of C(=O)-S pairs 1.853326 0.251605 7.36602 2.5785E-13 Number of consecutive carbons Squared crossed with Number of C(OH)*C(OH)* pairs 1.7267332 0.424008 4.07241 0.0000483842 Number of consecutive carbons crossed with Number of C(=O)-N pairs 4.3314376 0.674115 6.42537 0.000000000164773 Number of consecutive carbons crossed with Number of C(OH)*C(OH)* pairs -35.634171 10.8861 3.27338 0.00108124 Number of Cl atoms crossed with Number of C(=O)-N(H) pairs 82.955521 11.3534 7.3067 3.96826E-13 Number of Cl atoms crossed with Number of C!-C(H)(H) pairs -72.851494 11.9434 6.09975 0.000000001277 Number of Cl atoms crossed with Number of C(=O)-C(H)(H) pairs -99.941818 19.9486 5.00997 0.000000593337 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C*-C(=O) pairs 142.40683 20.9333 6.80288 1.35828E-11 Number of S atoms crossed with Number of S atoms -1.3469329 0.362356 3.71715 0.000207149 Number of S atoms crossed with Number of C(H)*C(NO2)* pairs 40.991592 9.07308 4.51793 0.00000661735 Number of S atoms crossed with Number of C(F)(F)-C(F)(F) pairs -15.774252 3.0485 5.17442 0.000000252028 Number of C(=O)!-N(H)! pairs crossed with Number of C(=O)!-N(H)! pairs -47.254822 12.4117 3.80729 0.000144824 Number of C(H)*C(OH)* pairs crossed with Number of C(H)*C(OH)* pairs 3.4853196 1.33028 2.61999 0.00886114 Number of C(H)*C(OH)* pairs crossed with Number of C(H)*C(NH2)* pairs -16.045565 3.8696 4.14657 0.000035192 Number of C(H)*C(OH)* pairs crossed with Number of C*-C(=O) pairs -29.152712 7.81722 3.7293 0.000197482 Number of C(H)*C(OH)* pairs crossed with Number of C(H)(H)-C(H)(H) pairs -8.5340567 1.34342 6.35249 0.000000000262783 Number of C(H)(H)!-O! pairs crossed with Number of C(=O)!-O! pairs 23.891973 4.97099 4.80628 0.00000165484 Number of C(H)*C(NH2)* pairs crossed with Number of C(=O)(CH3)-N(H) pairs 174.03653 30.1606 5.77033 0.00000000917797 Number of C(H)*C(NH2)* pairs crossed with Number of C(H)!-O pairs -107.21914 26.5025 4.04562 0.0000542137 Number of C(H)(H)-C(=O)(NH2) pairs crossed with Number of C(#N)-C(H)(H) pairs -114.7707 31.2275 3.67531 0.000243959 Number of C(H)*C(NO2)* pairs crossed with Number of C(H)*C(NO2)* pairs 45.874847 4.57671 10.0235 4.28804E-23 Number of C(H)*C(NO2)* pairs crossed with Number of C*C* pairs 51.178764 5.41465 9.4519 9.15624E-21 Number of C(H)(H)-O pairs crossed with Number of C(=O)-C(CH3) pairs -10.864484 3.26061 3.33204 0.000878179 Number of C!-C(H)(H) pairs crossed with Number of C*C* pairs -60.67495 13.5025 4.49359 0.00000741248 Number of C!-C(H)(H) pairs crossed with Number of C(=O)!-C(H)(H)! pairs -75.648674 17.3388 4.36298 0.0000134983 Number of C*C* pairs crossed with Number of N!-N(H)! pairs 115.78482 21.3086 5.43371 0.000000062087 Number of C(=O)!-O! pairs crossed with Number of C(H)!-O pairs 89.121887 17.4457 5.10852 0.000000356273 Number of C(H)!-N(H)! pairs crossed with Number of C(H)!=C(H)! pairs -18.044426 6.3472 2.8429 0.00451697 Number of C(H)*C(H)* pairs crossed with Number of C(=O)(CH3)-N(H) pairs 232.88582 28.6777 8.12081 8.1081E-16 Number of C(H)*C(H)* pairs crossed with Number of C(H)!-O pairs 12.946003 3.65789 3.5392 0.000410713 Number of C(H)(H)-C(H)(H)(NH2) pairs crossed with Number of C(H)!=C(H)! pairs 54.729202 21.6281 2.53046 0.0114691 Number of C(H)(H)-C(H)(H)(NH2) pairs crossed with Number of C(H)(H)-N(H) pairs -28.13327 3.34383 8.41349 7.57061E-17 Number of C*-C(=O) pairs crossed with Number of C*-C(=O) pairs -16.7351 4.77627 3.5038 0.000468975 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(H)(H)-C(H)(H) pairs 0.1145815 0.0204305 5.60835 0.0000000233316 Number of C(H)(H)-C(H)(H) pairs crossed with Number of C(H)(H)-N(H) pairs -7.3272972 0.84926 8.62786 1.27056E-17 Number of C(H)(H)-N(H) pairs crossed with Number of C(H)(H)-N(H) pairs 7.7333431 1.54642 5.00081 0.000000621855 Number of B(H)(H)(H)*B(H)(H)(H)* pairs 118.99104 20.7952 5.72205 0.0000000121511 Number of C(H)-C(H)(H)(OH) pairs 32.407398 6.32028 5.12753 0.00000032255 Number of C(=O)-O pairs -21.95899 2.74272 8.00629 2.00851E-15 Number of C(H)(H)-Sn pairs -39.85955 6.24652 6.38108 0.000000000218943 Number of C*N* pairs -7.3451414 2.32992 3.15253 0.00164315 Number of C(=O)*C(OH)* pairs -121.54276 21.7441 5.58968 0.0000000259399 Number of C(H)*C(=O)* pairs 31.944138 6.92746 4.61123 0.00000426187 Number of C(H)(OH)!-C(H)(OH)! pairs crossed with Number of C(H)(OH)!-C(H)(OH)! pairs -31.17111 8.60348 3.62308 0.000298543 Number of C(=O)(OH)-C(H)(H)(Cl) pairs 80.491219 20.6634 3.89535 0.000101351 Number of C(H)(H)-N(CH3)(CH3) pairs -18.440735 5.25484 3.50929 0.000459472 Number of C(H)=C(H)(H) pairs -11.613841 2.46323 4.71489 0.00000258925 Number of C(H)-C(CH3) pairs -25.452868 10.9594 2.32246 0.0203102 Number of C(H)=C(CH3) pairs -16.188965 4.72214 3.42831 0.000619927 Number of C(H)(H)!-C(H)(OH)! pairs 13.844931 3.79103 3.65203 0.000267019 Number of C!-N! pairs -63.477509 9.58639 6.62163 4.57579E-11 Number of C(#N)-C(H)(H)(NH2) pairs 65.840141 20.7395 3.17463 0.00152364 Number of C(H)*C(Br)* pairs -7.7368226 2.57852 3.00049 0.00272955 Number of C(NH2)=N(H) pairs 47.812729 19.2446 2.48447 0.0130574 Number of C(H)(H)(OH)-C(NH2)(CH3)(CH3) pairs 55.711964 20.6312 2.70038 0.0069858 Number of C*-C(H)(H)(NH2) pairs 20.701303 8.51679 2.43065 0.0151613 Number of C(H)!-C(=O)(OH) pairs 30.23509 12.4526 2.42802 0.015271 Number of C(H)(H)-C(H)(H)(NO2) pairs -26.196287 8.68001 3.018 0.00257731 Number of C*-C(H)(H)(OH) pairs 34.918274 9.3191 3.74696 0.00018418 Number of C(=O)-O(CH3) pairs -18.502125 3.40516 5.43355 0.0000000621438 Number of C(=O)-N(H)(NH2) pairs 71.615105 20.9864 3.41245 0.000656922 Number of C(H)(=O)-O pairs -22.949396 7.01334 3.27225 0.00108552 Number of C(=O)(OH)-C(H)(H)(Br) pairs 65.948753 20.7423 3.17944 0.00149871 Number of C(OH)*C(Br)* pairs -34.414368 9.66641 3.5602 0.000379421 Number of C(F)(F)(F)(Br) -62.728775 20.7827 3.01832 0.00257463 Number of C(H)(OH)(CH3)-C(H)(OH)(CH3) pairs 61.965157 20.6523 3.00039 0.00273038 Number of C(H)(CH3)=C(H)(CH3) pairs -37.730392 14.6051 2.58338 0.00985583 Number of C#C(H) pairs -13.6285 6.06319 2.24774 0.0247036 Number of C(=S)(=S)-63.507 21.062 3.01524 0.00260081 Number of C(OH)*C(CH3)* pairs 14.744379 5.55844 2.65261 0.00805175 Number of C(Cl)-C(H)(H) pairs 106.1516 23.186 4.57826 0.00000498342 Number of C(H)(OH)(OH)-C(Cl)(Cl)(Cl) pairs -67.706444 21.0055 3.22328 0.00128819 Number of C(H)(H)(OH)-C(H)(H)(Cl) pairs 65.607628 20.6283 3.18046 0.00149344 Number of C(Cl)(Cl)(Cl)(NO2) -52.465202 21.3606 2.45617 0.0141291 Number of C!-C(H)(CH3)(CH3) pairs -22.037004 7.94039 2.77531 0.00556745 Number of C(F)*N* pairs -12.338404 3.51005 3.51516 0.000449492 Number of C(H)-C(Cl)(Cl)(Cl) pairs -44.012737 16.5461 2.66 0.00787777 Number of C(=O)(OH)-C(H)(Cl)(Cl) pairs 54.023037 20.7741 2.6005 0.00937894 Number of C(H)(OH)-C(H)(OH) pairs 37.765884 12.8996 2.92767 0.00345455 Number of C(=O)(CH3)-N(CH3)(CH3) pairs 58.986797 20.6257 2.85987 0.00428304 Number of C(H)(=O)-N(CH3)(CH3) pairs 71.448532 20.6448 3.46084 0.000550043 Number of Si(H)(H)(H)-Si(H)(H)(H) pairs 70.047897 20.721 3.38052 0.000737706 Number of C(F)(F)-C(H)(F)(F) pairs 41.265629 14.8249 2.78354 0.00542856 Number of Ge(F)(F)(F)(F) 65.12368 20.8103 3.12939 0.00177754 Number of C(H)(=O)-C(H)(H)(OH) pairs 55.463902 20.6555 2.68519 0.00731018 Number of N(CH3)(CH3)-P(=O) pairs 10.002113 5.01727 1.99354 0.0463414 Number of N(H)-Si(CH3)(CH3)(CH3) pairs 30.247482 10.3781 2.91456 0.00360238 Number of N(H)(H)(NH2) 83.183174 20.784 4.00227 0.000065078 Number of I(I) 76.498459 22.5533 3.3919 0.000707907 Number of C(H)(CH3)(CH3)(CH3) -34.599037 14.6235 2.36598 0.0180792 Number of C(=O)=N pairs -38.036518 9.55726 3.97986 0.0000714736 Number of C(=O)(OH)-C(H)(OH)(CH3) pairs -58.539856 20.7224 2.82496 0.00477664 Number of C(H)(H)(H)(OH) 64.569969 20.648 3.12718 0.00179087 Number of C(H)(=O)-O(CH3) pairs -61.799454 20.6718 2.98956 0.00282864 Number of O(CH3)(NO2) -64.163467 20.7785 3.08797 0.00204357 Number of C(Cl)(Cl)(=O) -71.236961 20.7032 3.44087 0.000592033 Number of C(CH3)(CH3)-N(H) pairs -91.23951 28.6932 3.17983 0.00149668 Number of Na+ atoms53.960926 21.1773 2.54805 0.0109085 Number of C(CH3)(CH3)-S(=O)(=O) pairs -33.401752 10.6462 3.13742 0.00172979 Number of C(H)(OH)-C(H)(NH2) pairs 50.546963 15.5979 3.24062 0.00121272 Number of Ti(Cl)(Cl)(Cl)(Cl) 50.400879 21.0283 2.39681 0.0166317 Number of B-C(H)(H)(CH3) pairs 19.13184 6.89494 2.77477 0.00557665 Number of C(F)(F)(F)-C(H)(H)(OH) pairs 66.38665 20.6894 3.20872 0.00135485 Number of Si(OH)(CH3)(CH3)(CH3) 78.245667 20.6573 3.7878 0.000156577 Number of C(=S)!-S! pairs -76.265137 21.4383 3.55742 0.000383434 Number of H atoms crossed with Number of C*-C(=O) pairs -1.0545845 0.204895 5.14695 0.0000002913 Number of C(H)(H)-Si(CH3)(CH3)(CH3) pairs 36.849979 14.7046 2.50601 0.0122907 Number of C(H)*N* pairs -6.2534552 1.69496 3.68945 0.000230885 Number of C(=O)-C(H)(H) pairs 30.337267 4.94389 6.13631 0.00000000101965 Number of C*-O(CH3) pairs -8.8464966 2.72963 3.24091 0.00121148 Number of C(=O)(CH3)-C(H)(H)(OH) pairs 45.497406 20.6432 2.20399 0.027641 Number of C!-S! pairs -39.757431 7.23373 5.49611 0.0000000439067 Number of C(=O)(CH3)-Si(CH3)(CH3)(CH3) pairs 45.519836 20.6378 2.20565 0.0275245 Number of C(H)-O pairs -15.421803 4.46875 3.45103 0.000570314 Number of C(F)(F)(Cl)(Br) -54.237686 20.7387 2.61529 0.00898372 Number of C(F)(F)(F)-O pairs -46.271595 20.8248 2.22194 0.0264011 Number of C(H)(H)-C(H)(OH) pairs 11.238082 4.88254 2.30169 0.0214575 Number of Cl(Cl) -46.347961 20.7238 2.23646 0.0254339 Number of C(#N)-C(H)(H)(Cl) pairs 45.850636 20.6487 2.22051 0.0264987 Number of N!-O! pairs -36.896473 14.6723 2.5147 0.0119932 Number of C(H)!-N pairs 54.169029 21.5759 2.51062 0.0121319 Number of C(H)(H)-C(OH)(CH3)(CH3) pairs 11.169544 5.65738 1.97433 0.0484845 Number of C(=O)-C(Br)(CH3)(CH3) pairs -29.52548 10.5192 2.80682 0.0050529 Number of C(F)(F)(Cl)(Cl) -53.745182 20.7036 2.59593 0.009504 Number of C(H)(H)(F)-C(H)(H)(F) pairs 55.103542 20.6539 2.66795 0.00769461 Number of C(H)(CH3)(NO2)(NO2) -44.887527 21.1903 2.11831 0.0342747 Number of C(H)(H)(OH)(CH3) 52.708233 20.6258 2.55545 0.0106802 Number of C(=O)(NH2)-O pairs 32.440109 12.5288 2.58925 0.00968986 Number of C(H)(=O)(OH) 50.116943 20.6779 2.42369 0.0154538 Number of C(=O)-C(Cl)(Cl)(Cl) pairs -27.060375 10.6853 2.53248 0.0114034 Number of C(H)#C(CH3) pairs -46.84964 20.6397 2.26988 0.023323 Number of O-P(F)(=O)(CH3) pairs 65.077812 21.0119 3.09719 0.00198138 Number of C(H)(H)=C(H)(Cl) pairs -43.936237 20.6301 2.12971 0.0333197 Number of C atoms crossed with Number of C(=O)-C(H)(H) pairs -2.0299234 0.30571 6.64002 4.05062E-11 Number of C(H)(H)-O pairs crossed with Number of C(=O)-C(H)(H) pairs 9.7429667 2.46292 3.95585 0.0000789809 Number of C(H)-C(H)(H) pairs 5.1665182 1.47243 3.50883 0.000460256 Number of C*-N! pairs -19.125143 4.86178 3.93377 0.0000865414 Number of C(H)(H)-O pairs -5.6737566 0.965919 5.87395 0.0000000049889 Number of C!-C(=O)(CH3) pairs 57.579025 16.3564 3.52027 0.000440982 Number of C(=O)-S(CH3) pairs -165.49316 22.049 7.50569 9.22665E-14 Number of C!-C(=O) pairs -32.032356 10.0141 3.19873 0.00140241 Number of C(H)(H)!-S! pairs 6.1745143 3.09839 1.99281 0.0464208 Number of C(H)(=O)-C(H)(CH3) pairs -35.934624 14.6283 2.45651 0.0141158 Number of C!-C(=O)(OH) pairs 33.141281 11.5579 2.8674 0.00418288 Number of C(H)(OH)-C(F)(F)(F) pairs 22.763063 10.4757 2.17293 0.0299052 Number of C(H)(OH)(CH3)(CH3) 32.369301 14.6113 2.21537 0.0268497 Number of C(CH3)-C(=O)(OH) pairs 40.733303 20.6446 1.97307 0.0486281 Number of C(H)(H)(OH)-C(H)(CH3)(CH3) pairs 43.439835 20.6119 2.10752 0.0351997 Number of C(H)(H)(OH)-C(H)(H)(CH3) pairs 47.1693 20.6143 2.28818 0.022233 Number of C(H)(H)-N* pairs -44.73074 8.54671 5.23368 0.000000183986 Number of N=N pairs-26.193825 10.2943 2.54449 0.0110201 Number of C!-C(H)(=O) pairs 28.06356 11.8393 2.37038 0.0178662 Number of C(=O)(OH)(CH3) 42.0639 20.6555 2.03645 0.0418397 Number of O-Si pairs -14.537356 5.2338 2.77759 0.00552857 Number of O!-Si(CH3)(CH3)! pairs -4.1697516 1.09147 3.82031 0.00013744 Number of C(H)(H)-N(CH3) pairs -25.757645 7.33412 3.51203 0.000454786 Number of C(=S)-N pairs -82.517326 31.2921 2.637 0.00843049 Number of C(H)-N! pairs -26.073736 11.0356 2.3627 0.0182399 Number of C(=O)(OH)-C(H)(H)(I) pairs 43.497681 21.1479 2.05683 0.039835 Number of C(=O)(OH)-C(H)(H)(CH3) pairs 41.097404 20.6432 1.99085 0.0466367 Number of C(NH2)!-O! pairs 48.319176 21.204 2.27878 0.0227875 Number of C(H)(CH3)(CH3)-O pairs -13.988988 4.15474 3.367 0.000774634 Number of C(=O)*C(NH2)* pairs 102.79389 38.1411 2.6951 0.00709701 Number of C(H)(CH3)!-O! pairs -7.3745208 3.00489 2.45417 0.0142076 Number of C(H)(H)-C(H)(H)(Cl) pairs 17.622549 4.36035 4.04155 0.0000551556 Number of C(H)-C(H)(H)(CH3) pairs -8.3956375 3.6161 2.32174 0.0203493 Number of O-Sn pairs 40.973091 14.3887 2.84759 0.00445119 Number of C(H)(H)(I)(I) 46.568981 22.5402 2.06604 0.038956 Number of C(OH)*C(NO2)* pairs 34.209911 14.2201 2.40574 0.016232 Number of O-P(F)(=O) pairs 22.824505 11.0781 2.06033 0.0394992 Number of C(=O)(CH3)-O pairs crossed with Number of C*C* pairs 8.2028904 2.89427 2.83419 0.00464142 Number of C- atoms 37.75407 17.1899 2.19629 0.0281881 Number of C(H)(H)-C(H)(Cl)(CH3) pairs -43.217037 17.896 2.4149 0.0158307 Number of C(H)-S pairs -50.361427 21.9926 2.28992 0.0221319 Number of H atoms crossed with Number of C(CH3)(CH3)!-O! pairs 7.0484276 3.13575 2.24776 0.0247022 Number of C atoms crossed with Number of C*-C! pairs 2.0146966 0.889553 2.26484 0.0236313 Number of C(CH3)!-O! pairs -13.858702 6.26849 2.21085 0.0271615 Number of C(H)(H)-C(F)(F)(F) pairs 42.641953 9.50468 4.48642 0.00000766378 Number of C*-S(CH3) pairs -40.798389 17.917 2.27708 0.0228888 Number of C(F)(Cl)(Cl)(Cl) -45.784096 20.7796 2.20332 0.0276881 Number of C(=O)-C(H)(CH3)(CH3) pairs -15.665644 7.2058 2.17403 0.0298223 ------------------------------------------------------------------ note: response variable: Lit_boiling_point__C_ Printout of response values, predicted values and residuals: observed predicted residual abrine 439.10001 457.29984 -18.199823 abscisic acid 458.70001 447.67117 11.028815 aceanthrylene 405.70001 369.49365 36.206345 acematacin 637 636.05518 0.94482404 acenaphthene 279 274.11624 4.8837686 acenaphthylene 280 270.49008 9.5099106 acepromazine 497 468.82932 28.17067 acetal 102.2 124.154 -21.953997 acetaldehyde 20.5 33.426399 -12.926399 acetaldoxime 114.5 78.354271 36.145729 acetamide 222 222 6.849632E-11 acetamidoeugenol 402 427.67654 -25.676558 acetanilide 304.5 302.776 1.7239981 acetanisole 206 241.03862 -35.03862 acetic acid 117.9 117.9 2.7489477E-10 acetic anhydride 139 105.54029 33.459709 acetoacetanilide 129 213.11674 -84.116745 acetol 145.5 145.5 4.0026293E-10 acetone 56 57.965332 -1.9653338 acetone cyanohydrin 133 125.1573 7.8426943 acetonitrile 81.099998 48.449062 32.650936 acetonylacetone 192 174.84508 17.154917 acetophenone 202 194.83395 7.1660409 N-Acetylaspartic acid 425 421.552 3.4479961 acetyl bromide 76 99.535011 -23.535011 4-acetylbutyric acid 275 251.1151 23.884895 acetyl chloride 50.900002 69.722511 -18.822508 2-acetylcyclohexanone 225 233.70229 -8.7022829 2-acetylcyclopentanone 197 214.46852 -17.468523 3-acetyl-2,5-dimethylfuran 258 249.12033 8.8796749 acetylene -75 -75 -4.4735771E-11 acetyl fluoride 20.799999 27.333595 -6.5335951 N-acetylglycine 405 417.06799 -12.067986 1-acetylindole 262 274.79254 -12.792532 1-acetyl-3-methylpiperidine 239 226.20747 12.792532 2-acetylpyridine 190 207.51794 -17.517939 3-acetylpyridine 201 202.90567 -1.9056709 4-acetylpyridine 212 195.4646 16.5354 4-acetylpyridine 212 195.4646 16.5354 2-acetylthiophene 214 222.87967 -8.8796749 acetyltrimethylsilane 114 114 2.1042013E-10 acibenzolar-S-methyl 267 267 5.7411853E-12 acridine 346 336.49207 9.5079441 acridine orange 469 488.49246 -19.492474 acrolein 52.5 54.286125 -1.7861267 acrylamide 192.60001 175.16527 17.434727 acrylic acid 140 145.79977 -5.799768 acryloyl chloride 75.199997 89.285446 -14.085446 adipic acid 271 327.61429 -56.614288 adipoin 226 199.94545 26.054554 adiponitrile 295 268.52167 26.478331 alachlor 404 413.06818 -9.0681839 B-Alanine 212.89999 191.45708 21.442919 dl-alaninol 174 174.25 -0.25 alantolactone 275 283.28061 -8.2806072 alcaftadine 556.24701 497.68185 58.565136 aldioxa 478 495.9473 -17.947281 aldol 162 144.56868 17.431326 alizarin 430 448.62357 -18.623564 allene -34.200001 23.649639 -57.84964 allicin 248 232.53288 15.467123 allyl acetate 103.5 99.825546 3.6744549 allyl alcohol 96.400002 78.758888 17.641108 allylamine 53.400002 54.025028 -0.625027 allylbenzene 156.5 166.07729 -9.577282 allyl bromide 71 70.316307 0.68369049 allyl chloride 45 44.141476 0.85852277 allyl cyanide 119 128.38513 -9.3851309 allyl disulfide 163 190.92175 -27.921749 allyl ether 94 84.64621 9.3537922 allyl ethyl ether 66.5 74.503189 -8.0031872 allyl glycidyl ether 154 124.09032 29.909678 allyl hexanoate 190.5 189.89024 0.60976338 allyl iodide 103 92.767387 10.232615 allyl isothiocyanate 152 158.79373 -6.7937241 allyl methacrylate 59.5 87.284401 -27.784403 N-allylmethylamine 65 73.734077 -8.7340784 allyl methyl sulfide 92 93.639793 -1.6397927 allyl sulfide 139 123.9991 15.000896 allyltrichlorosilane 117.5 121.24092 -3.7409215 allyltrimethoxysilane 147 147 1.8019364E-11 allyltrimethylsilane 85.5 82.236755 3.2632413 aloxidone 193 189.30606 3.693944 benzotrichloride 221 233.87073 -12.870721 alumina 2977 2977 -2.7284841E-12 aluminium 2519 2519 4.8657967E-11 aluminum antimonide 2467 2467 2.1827873E-11 aluminum bromide 268 268 4.8999027E-11 aluminum oxide 2977 2977 -2.7284841E-12 amber dodecane 249 266.93018 -17.930189 ametryn 345 359.64923 -14.649226 p-aminoacetanilide 267 267 -1.9895197E-11 aminoacetonitrile 164 164 1.6845547E-10 2'-aminoacetophenone 254 259.37241 -5.3723989 3'-aminoacetophenone 289.5 280.51294 8.987051 4'-aminoacetophenone 293 280.51294 12.487051 a-Amino-g-N-acetylaminobutyr438 424.20801 13.791985 3-aminoacridine 426 419.77094 6.2290654 4-aminoacridine 420 401.83942 18.160593 a-Aminoadipic acid 364 361.28415 2.7158482 p-aminoazobenzene 366 382.00534 -16.005348 p-aminobenzoic acid (PABA) 340 339.99896 0.0010484073 2-aminobenzonitrile 263 270.32651 -7.32651 3-aminobenzonitrile 290 297.36783 -7.367826 3-amino-5-bromobenzotrifluor221.5 269.52936 -48.02935 2-amino-1-butanol 178 188.45982 -10.459828 4-amino-1-butanol 206 181.28831 24.711689 aminobutyraldehyde dimethyl 196 199.17125 -3.1712542 aminocarb 298 308.58353 -10.583518 aminoethyl ethanolamine 239 211.90402 27.09598 aminoethylpiperazine 221 229.75192 -8.7519159 a-Aminoglutaramic acid 615 599.13049 15.869519 3-Aminoglutaric acid 330 330 3.4833647E-10 aminoguanidine 261 261 1.5131718E-10 p-aminohippuric acid 517 517.94482 -0.94482404 aminomethyl propanediol 151 146.11624 4.883759 2-amino-2-methyl-1-propanol 165 165 4.1285375E-10 (4-aminomethyl)pyridine 230 205.57092 24.42907 (2-aminomethyl)pyrrolidine 153 170.70773 -17.707729 2-amino-4-methylthiazole 232 214.95184 17.048157 aminooxyacetic acid 326.70001 326.70001 1.9213076E-11 5-amino-1-pentanol 221.5 199.84363 21.656368 m-aminophenol 164 212.5 -48.5 p-aminophenol 261 212.5 48.5 4-Aminopipecolic acid 284 293.36795 -9.3679581 2-aminopropanol 174.5 174.25 0.25 aminopropionitrile 185 173.72449 11.275509 1-(3-aminopropyl)imidazole 296 296 1.1618795E-10 N-Aminopropylmorpholine 224 198.64278 25.357224 3-aminopropyltriethoxysilane201 201 8.050165E-10 2-aminopyridine 210.60001 203.22354 7.3764553 3-aminopyridine 248 224.54373 23.456264 4-aminopyridine 273 224.54373 48.456264 2-aminothiazole 142 175.6328 -33.632797 aminotrimethylene phosphonic480 480 -4.1222847E-10 amiton 110 110 1.1254997E-10 amixetrine 334 333.42484 0.575176 ammonia -33.349998 -19.393967 -13.956033 ammonium bifluoride 238 238 9.4871666E-11 ammonium nitrate 210 213.09039 -3.0903993 ammonium sulfamate 160 156.90961 3.0903993 amolanone 413 420.55273 -7.5527344 amphenidone 424.70001 392.08408 32.615913 amphetamine 203 209.92389 -6.9238868 amyl acetate 149.2 143.95685 5.2431564 n-amylamine 104 115.75504 -11.755038 n-amyl butyrate 185 181.09941 3.9005959 amyl chloride 107.8 114.03639 -6.2363958 amyl cinnamal 286 294.42722 -8.4272146 amyl ether 186.75 158.4733 28.276709 t-amyl methyl ether 86.300003 102.30576 -16.005768 amyl nitrate 157.5 159.43919 -1.9391879 amyl nitrite 105 89.208153 15.791848 anabasine 271 264.53091 6.4690952 ancitabine 422 424.77316 -2.7731526 andrographolide 557 571.35187 -14.351869 anemonin 535.70001 529.39075 6.3092566 anethole 234 219.18506 14.814941 aniline 184 202.75905 -18.759048 p-anisaldehyde 248 222.80252 25.197485 anise alcohol 259 248.04311 10.956893 p-anisic acid 276.5 296.74289 -20.242876 anisole 154 150.54497 3.4550395 anisyl acetate 253 259.05289 -6.0528741 anisylacetone 191 274.66577 -83.665771 p-anol 250 242.14059 7.859405 anthracene 340 316.23538 23.764631 anthraquinone 378 380.24124 -2.2412529 antimony 1587 1587 4.5019988E-11 antimony trioxide 1425 1425 -1.7507773E-11 antipyrine 319 309.38254 9.6174717 apigenin 556 553.82489 2.1751018 apiole (dill) 285 287.12933 -2.1293275 apiole (parsley) 294 287.12933 6.8706722 apocynin 298 294.05869 3.9413013 arachidic acid 328 367.83765 -39.837646 arachidyl alcohol 272 337.99136 -65.991364 arecoline 209 193.63101 15.368988 argon -185.84801 -185.84801 5.985612E-11 aristolochic acid 616 609.28632 6.713696 arsenic acid 160 165.60255 -5.6025577 arsenic trichloride 130.2 117.14673 13.053272 arsenic trioxide 465 465 1.2789769E-11 asomate 468 474.22723 -6.227242 asparagusic acid 324 301.38998 22.610029 aspirin 320 339.59644 -19.596439 atrazine 369 331.65747 37.342525 5-azaindole 132 261.52429 -129.52428 azelaic acid 370 361.6373 8.3627062 azepane 138 135.21867 2.7813208 azetidine 63 65.63887 -2.6388683 azinphos-ethyl 448 443.1283 4.8716927 azinphos-methyl 421 418.31461 2.6853979 aziridine 56 40.727497 15.272504 azithiram 345 360.04037 -15.040365 azobenzene 293 302.71555 -9.7155323 azulene 242 278.67636 -36.676365 balinol 287 319.40384 -32.403839 BANAMITE 410.5 410.76163 -0.26161674 baricitinib 707.20001 703.83429 3.3656886 Bayer polysiloxane insectici210 214.50099 -4.5009923 Bayer polysiloxane insectici175.8 164.29834 11.501657 behenyl alcohol 375 351.75369 23.246317 bencyclane 384 364.4447 19.555294 benefin 369 348.96976 20.030247 benfuresate 240.5 229.85349 10.646515 benzal chloride 205 198.90515 6.094852 benzaldehyde 178.5 176.90433 1.5956725 benzalkonium chloride 100 100 -3.9277381E-10 benzamide 288 252.93452 35.065475 benzanilide 247 263.11874 -16.118732 1,2-benzanthracene 437.60001 408.73322 28.866798 benzene 80 104.48466 -24.484665 1,2-benzenedithiol 238.5 250.15646 -11.656466 benzestrol 431.36899 437.41531 -6.0463161 benzhydrylamine 304 309.45734 -5.4573326 benzidine 401 408.58176 -7.5817633 benzil 347 356.12836 -9.1283474 benzocaine 310 299.91443 10.085562 benzo[k]fluoranthene 480 474.72778 5.2722154 benzofuran 174 193.75542 -19.755424 benzohydrol 298 299.10471 -1.1046923 benzoic acid 249.2 251.05775 -1.8577554 benzoic anhydride 360 337.4425 22.557491 benzoin 344 365.05347 -21.053476 benzonitrile 188 195.10439 -7.1043797 benzo[ghi]perylene 500 539.86334 -39.863316 benzophenone 305.39999 296.0256 9.3744011 benzo[f]quinoline 352 344.62244 7.377573 1,2,3-benzotriazole 376 376 1.6819968E-10 benzotrichloride 220.8 233.87073 -13.070722 benzotrifluoride 103.46 111.35243 -7.8924341 benzoxazole 182.5 207.87161 -25.371611 benzoyl chloride 197.2 209.45097 -12.250974 benzphetamine 127 145.42502 -18.425013 benzthiazole 227 245.75113 -18.751123 benzydamine 474 450.7406 23.259386 benzyl acetate 213 211.79858 1.2014205 benzyl alcohol 205 200.828 4.1719971 benzylamine 185 194.24261 -9.2426186 N-benzylaniline 306.5 304.83246 1.6675545 benzyl benzoate 323 322.31671 0.68328804 benzyl bromide 198.5 192.89256 5.6074376 benzyl 2-bromoethyl ether 254 246.86913 7.1308713 benzyl butyrate 240 220.62639 19.373608 benzyl carbazate 351 351 4.6566129E-10 benzyl chloride 179 162.73508 16.264925 benzyl cinnamate 350 360.02499 -10.024982 benzyl cyanide 233.5 243.42332 -9.9233198 benzyl ether 298 262.51672 35.483276 benzyl ethyl ether 186 184.9043 1.0957093 benzyl formate 203 201.16457 1.8354381 benzylideneacetone 261 238.91942 22.080576 benzylideneaniline 310 299.74307 10.256919 benzyl methyl ether 174 178.24388 -4.2438879 o-benzylphenol 312 302.71811 9.2818842 p-benzyl phenol 322 313.30219 8.6978216 benzyl salicylate 320 347.20456 -27.204569 BHT 265 290.92819 -25.928185 bibenzyl 284 274.39227 9.6077175 bicyclo(1,5)octane 169.5 155.0778 14.422195 bicyclopyrone 490 484.81207 5.1879416 biphenyl 255 257.51492 -2.5149345 p-biphenylamine 302 336.80475 -34.804749 2,2'-bipyridine 273.5 297.17841 -23.678391 2,3,4,5 bis(2-butylene) tetr307 327.20953 -20.209543 bismuth 1564 1564 4.5929482E-11 bis(paraamino)cyclohexylmeth320 324.93716 -4.9371591 bis(tributyltin) oxide 180 191.28072 -11.280708 3,5-bis(trifluoromethyl)phen176 181.54793 -5.5479217 borazine 53 76.16684 -23.166842 boric acid 300 300 -1.4381385E-11 bornane 161 164.40581 -3.405803 d-borneol 212 217.25652 -5.2565145 d-bornyl a-bromoisovalerate 163 163 -1.0746248E-10 bornyl acetate 221 223.27194 -2.27194 bornyl chloride 207.5 202.38252 5.1174722 d-bornyl isovalerate 257.5 252.6084 4.8916068 boron trichloride 12.6 49.153542 -36.553543 boron trifluoride -100.3 -91.56356 -8.7364388 brassidic acid 396 390.82626 5.1737232 bromine 58.799999 62.899395 -4.0993948 2-bromoacetamide 272 272 -4.007461E-11 bromoacetic acid 208 208 2.098659E-10 bromoacetone 137 124.07394 12.926054 3-bromoaniline 251 260.73483 -9.7348299 2-bromobenzaldehyde 230 236.85542 -6.8554258 3-bromobenzaldehyde 229 229.16792 -0.16792971 bromobenzene 156 157.93906 -1.9390546 1-bromobutane 101.5 98.260902 3.2390957 3-bromo-d-camphor 274 277.45483 -3.4548306 bromochlorodifluoromethane -3.7 -3.7 2.8054892E-11 bromochloromethane 68 64.140862 3.8591366 bromodichloromethane 90 103.55044 -13.550438 bromoethane 38.5 49.297211 -10.797212 bromoform 149.5 155.53094 -6.0309467 1-bromohexane 156 144.24672 11.75328 bromoiodomethane 139.5 111.97994 27.520058 bromomethane 3.5 23.526789 -20.026789 1-bromonaphthalene 281 277.80847 3.1915224 5-bromonicotinic acid 328.5 303.85382 24.646179 2-bromophenol 194.5 187.05913 7.4408703 4-bromophenol 238 235.22174 2.7782564 1-bromopropane 71.099998 74.20858 -3.1085832 2-bromopropane 59.5 74.20858 -14.708583 N-bromosuccinimide 339 339 -1.334115E-10 4-bromotoluene 184.5 179.04755 5.4524479 bromotriflouromethane -57.799999 -57.799999 8.1563201E-11 4-bromo-1,1,2-trifluorobuten96 87.38446 8.6155424 1-bromo-2-(trifluoromethoxy)159 159 4.0077452E-10 bupropion 335 336.13464 -1.134656 butachlor 442 432.45236 9.5476255 1,3-butadiene -4.4000001 24.474277 -28.874277 butam 96.5 96.5 -1.2353496E-10 n-butane -0.5 32.258827 -32.758827 1,2-butanediol 196 183.96397 12.036026 1,3-butanediol 203.5 190.78331 12.716688 1,4-butanediol 235 223.8741 11.125899 2,3-butanediol 177 177 5.806271E-10 1-butanethiol 98 101.98991 -3.9899175 1,2,4-butanetriol 303.89999 290.95239 12.947598 1-butanol 117.7 128.00917 -10.309173 2-butanol 99.5 73.646835 25.853165 2-butanone 80 81.581467 -1.5814688 2-butanone oxime 152.5 126.50934 25.99066 butenachlor 442 445.97751 -3.9774947 butenafine 426 418.85297 7.1470208 1-butene -6.3000002 19.970915 -26.270914 cis-2-butene 3.7 2.25 1.45 trans-2-butene 0.80000001 2.25 -1.45 butoctamide 370 332.52496 37.475029 butopyronoxyl 260 274.18753 -14.187535 2-butoxy ethanol 168.39999 177.43353 -9.0335302 2-butoxyethanol acetate 192 179.39754 12.602464 butoxytetraglycol 304 321.96799 -17.967979 butoxytriglycol 283 274.41293 8.5870667 butralin 381 384.02618 -3.0261846 n-butyl acetate 125 121.4197 3.5803025 sec-butyl acetate 112.5 126.97887 -14.478872 tert-butyl acetate 97.800003 117.91532 -20.115324 n-butylamine 78 92.447189 -14.447186 sec-butylamine 63 81.96962 -18.969622 t-butylamine 45 72.459831 -27.459833 n-butyl 4-aminobenzoate 326 298.28885 27.711151 butylate 130 152.77061 -22.770615 butyl benzyl phthalate 370 387.95932 -17.959322 butyl carbitol acetate 245 236.75227 8.2477283 butyl cyanoacrylate 231 216.71803 14.281974 1,2 butylene oxide 63.299999 74.690002 -11.389999 butyl formate 106.1 108.79037 -2.6903729 butyl iodide 130 120.71198 9.2880211 butyl 2-methylbutyrate 176 166.24638 9.753624 butyl nitrate 133 137.13121 -4.1312051 n-butylnitrite 78 75.091751 2.9082475 butyl oleate 414 387.97095 26.029058 butylphenyl methylpropional 278 245.42418 32.575817 n-butyl propanoate 146.8 138.01358 8.7864227 3-butylpyridine 206.5 197.47095 9.0290518 butyl stearate 343 378.7713 -35.771305 1-butyne 8 34.07346 -26.07346 2-butyne 27 47.701962 -20.70196 butyraldehyde 75 81.581467 -6.5814686 n-butyric acid 162 162.1291 -0.12911159 butyrin 308 290.89426 17.105734 g-butyrolactone 204.5 200.95335 3.5466394 butyronitrile 116 127.11089 -11.110886 cadaverine 179 197.24228 -18.242273 cadmium 767 767 5.4910743E-11 calcium 1484 1484 4.6838977E-11 calcium chloride 1935 1935.2531 -0.25309011 calcium fluoride 2533 2533 2.6693669E-10 calcium hypochlorite 175 175 1.4566126E-10 calcium oxide 2850 2850 1.2278178E-11 calcium stearoyl lactate 50 50 -4.8565596E-10 camphene 159 172.12737 -13.127371 camphor 204 222.71623 -18.716234 d-camphorcarboxylic acid 344 357.24207 -13.242071 capramide DEA 418 420.02628 -2.0262713 capric acid 268.70001 261.99133 6.708652 caproic acid 205.2 198.44606 6.7539382 caprolactam 270 275.79767 -5.797678 caprolactone (epsilon) 241 240.90788 0.092118584 caprylic acid 239 231.73347 7.2665262 carbaryl 315 334.52817 -19.528173 carbazole 355 332.5816 22.418396 carbetidine 443 482.83438 -39.834385 carbon dioxide -57 -57 2.0463631E-11 carbon disulfide 46 46 4.406786E-11 carbon tetrachloride 76.720001 115.16301 -38.443008 carfentrazone-ethyl 352 352 3.774403E-10 carvacrol 237.7 256.89514 -19.195131 carveol 226.5 225.19115 1.3088512 carvone 231 230.65086 0.34913197 catechol 245.5 249.9041 -4.4041023 CDAA 242 216.82811 25.171888 CDEC 264 264 -2.1316282E-11 cerium 3443 3443 -7.2759576E-12 ceteth-1 263 344.11078 -81.110786 ceteth-10 660 693.78046 -33.780476 ceteth-2 429 385.45538 43.544609 ceteth-20 1037 1023.1075 13.892525 cetyl alcohol 334 302.14307 31.856918 chavicol 238 235.69327 2.3067279 chloral hydrate 98 98 1.7629986E-10 chloramben 312 361.35269 -49.35268 chlorhexidine 592 592 -2.3294433E-10 chlorine -34.040001 -34.040001 -1.1721113E-10 chloroacetic acid 189 189 2.2077984E-10 chloroacetone 119 94.169151 24.830847 chloroacetonitrile 126 126 1.1436896E-10 4'-chloroacetophenone 237 228.38463 8.6153774 2-chloroaniline 208.8 211.82106 -3.0210598 3-chloroaniline 230.5 239.12854 -8.62854 4-chloroaniline 232 239.12854 -7.1285405 2-chlorobenzaldehyde 212 209.50031 2.4996998 4-chlorobenzaldehyde 214 209.54962 4.4503732 4-chlorobenzamide 290 279.33008 10.66992 chlorobenzene 131.7 143.3475 -11.647501 2-chlorobenzoic acid 285 280.0303 4.9696989 4-chlorobenzoic acid 275 280.07962 -5.0796275 4-chlorobenzotrifluoride 138.5 146.25392 -7.7539196 1-chlorobutane 77.5 90.820831 -13.320833 2-chlorobutane 69 73.19828 -4.1982832 3-chloro-4-cresol 235 235.18213 -0.18212919 chlorodifluoroacetic acid 122 95.331741 26.668262 1-chloro-2,4-difluorobenzene127 131.4558 -4.4557896 1-chloro-2,5-difluorobenzene127 131.4558 -4.4557896 1-chloro-3,5-difluorobenzene111.5 131.00629 -19.506289 1-chloro-1,1-difluoroethane -9.6999998 10.815992 -20.515991 chlorodifluoromethane -40.700001 -14.862142 -25.837858 2-chloro-1,3-dimethylbenzene182.5 177.8163 4.6836996 2-chloro-1,4-dimethylbenzene187 179.12944 7.8705549 chlorodimethylsilane 34.700001 6.674211 28.025789 1-chloro-2,4-dinitrobenzene 315 318.96918 -3.9691715 chloroethane 12.3 24.419168 -12.119168 2-chloroethanol 128.60001 128.60001 2.6153657E-10 2-chloroethyl ether 178.5 151.47585 27.024155 chloroform 61 77.560181 -16.560183 1-chloroheptane 160 158.57787 1.4221414 1-chlorohexane 133.5 136.62207 -3.122071 6-chlorohexanol 213 221.53564 -8.5356417 1-chloroisoquinoline 275 264.40094 10.599062 chloromethane -24.200001 -1.2589657 -22.941034 4-chloro-2-methoxyphenol 241 238.27817 2.7218373 2-chloro-6-methylaniline 215 206.29478 8.7052212 2-chloro-2-methylbutane 85.5 87.648529 -2.1485274 3-chloro-3-methyl-1-butyne 74 87.054161 -13.054162 chloromethyl methyl sulfide 105 82.807793 22.192211 1-chloro-2-methylpropene 68 70.205566 -2.2055626 3-chloro-2-methyl-1-propene 71.5 70.205566 1.2944373 1-chloro-1-methylsilacyclobu103 63.688496 39.311504 chloroneb 268 257.3721 10.627895 1-chloro-2-nitrobenzene 246 215.70871 30.291285 1-chloro-3-nitrobenzene 236 263.10977 -27.109768 1-chloro-4-nitrobenzene 242 263.10977 -21.109768 4-chloro-N-methylaniline 240 199.36214 40.637856 1-chloropentane 107.5 114.03639 -6.536396 chlorophene 327 333.73965 -6.7396417 2-chlorophenol 174.89999 195.41516 -20.515162 3-chlorophenol 214 216.90022 -2.9002297 4-chlorophenol 220 216.90022 3.0997703 chloropicrin 112 112 -4.0955683E-11 1-chloropropane 46.5 49.238251 -2.738251 2-chloropropane 35.700001 49.238251 -13.538251 chlorothalonil 350 335.39047 14.609533 m-chlorotoluene 162 164.36371 -2.3637099 o-chlorotoluene 159 163.54939 -4.5493922 p-chlorotoluene 162.39999 164.36371 -1.9637098 3-chloro-p-toluidine 243 251.6678 -8.6677961 chloroxuron 459 470.66483 -11.664839 chloroxylenol 246 250.23363 -4.2336245 chlorphentermine 101 110.34665 -9.3466463 chlorxylenol 246 250.23363 -4.2336245 cholesterol 360 351.71939 8.2806072 chromic acid 250 250 5.3859139E-11 chromium trioxide 250 250 4.9567461E-11 chrysene 448 415.9729 32.0271 chrysoidine free base 432 439.34106 -7.3410702 ciclonicate 230 254.01103 -24.011032 cinmethylin 313 310.62527 2.3747134 trans-cinnamaldehyde 248 222.83539 25.16461 trans-cinnamic acid 300 311.62796 -11.627957 cinnamyl alcohol 250 244.24818 5.7518091 cinnamonitrile 263.79999 242.26848 21.531517 cinnamyl acetate 265 236.00188 28.998127 cis-1,4-dichloro-2-butene 152 141.03488 10.965123 citalopram 428 434.98816 -6.9881473 citral 228 200.43835 27.561646 citronellal 207 208.69269 -1.6926841 beta-citronellol 222 232.71159 -10.711591 citronellyl acetate 235 246.16478 -11.164781 citronellyl formate 235 233.53546 1.4645436 clofencet 443 445.10532 -2.10533 clofenciclan 395 396.00098 -1.0009892 clomazone 275 301.54169 -26.541674 clomethiazole 92 124.08949 -32.089497 clomipramine 434.20001 422.03372 12.166268 clortermine 117 107.65335 9.3466463 cobalt 2927 2927 4.1382009E-11 cobalt chloride 1049 1049 4.3200998E-11 cocaine 395 385.62241 9.3776016 cocamide 335.10001 347.62671 -12.526723 coniine 166.5 161.49413 5.0058722 copper 2562 2562 4.3655746E-11 coronene 525 574.86658 -49.866585 coumaran 188.5 191.04202 -2.5420206 coumarilic acid 312.5 338.78467 -26.284683 coumarin 298 302.81552 -4.8155274 creosol 221.5 227.8743 -6.3743033 m-cresol 203 201.38165 1.6183437 o-cresol 191 194.90475 -3.9047515 p-cresol 202 201.38165 0.61834371 m-cresyl acetate 212 220.33128 -8.3312874 cropropamide 129 138.0582 -9.0581999 crotethamide 133 123.9418 9.0581999 crotonaldehyde 104 89.516106 14.483897 crotonic acid 185 180.59355 4.4064417 crotononitrile 120.5 105.13432 15.365676 crown ether (18-crown-6) 116 130.02333 -14.023335 cubane 161.60001 158.48544 3.1145604 cucurbitacin E 712.46997 694.2912 18.178804 cumene 152.5 156.52853 -4.0285382 cuminaldehyde 235.5 223.35889 12.141117 cyamemazine 479 501.77249 -22.772505 cyanamide 260 260 1.1067414E-10 cyanic acid 23.5 60.827171 -37.327171 4-cyano-2-aminobutyric acid 346 353.22363 -7.2236185 cyanoacetamide 351 351 1.0140866E-10 cyanobutane 140 150.41873 -10.418737 cyanogen -21.200001 -21.200001 1.0135537E-10 3-cyanopyridine 204 203.37273 0.62727404 cyanuric chloride 192 208.52354 -16.523546 cyanuric fluoride 74 74 -1.8151525E-10 cyclandelate 380 392.30472 -12.304721 cycloate 303 303 1.8019364E-10 cyclobutane 12.6 39.980392 -27.380392 cyclobutanol 124 109.27133 14.72867 cyclobutanone 99 112.25613 -13.256134 cyclodecane 202 166.25426 35.745747 cycloheptane 118.4 106.98306 11.416948 1,3-cyclohexadiene 80.5 72.135674 8.3643303 1,4-cyclohexadiene 85.5 72.135674 13.36433 cyclohexane 80.900002 85.507881 -4.6078825 cyclohexanedimethanol 286 276.776 9.2240019 cyclohexanol 160.8 153.7352 7.0647979 cyclohexanone 155.39999 156.72 -1.3200064 cyclohexene 83 78.821777 4.1782236 3-cyclohexene-1-carboxaldehy163.5 148.35468 15.145327 cyclohexylamine 134 135.21867 -1.2186792 cyclohexylcarbinol 183 184.82132 -1.8213251 cyclohexyl chloride 142 125.05827 16.941736 1-cyclohexylethanol 189 166.81802 22.181982 2-cyclohexylethanol 206.5 207.73508 -1.2350769 cyclohexyl phenyl ether 261 252.7514 8.2485905 cyclooctane 149 127.59917 21.400831 cyclooct-4-en-1-yl methyl ca208 203.82567 4.1743298 cyclopentadiene 41 49.801449 -8.8014507 cyclopentamine 171 191.85249 -20.852499 cyclopentane 49.299999 63.173664 -13.873663 cyclopentanol 139.5 131.96466 7.5353346 cyclopentanone 130.5 134.94946 -4.4494696 cyclopentyl methyl ether 106 118.60427 -12.604271 cyclopropane -33 15.928072 -48.92807 cyclopropyl methyl ether 44.700001 72.2948 -27.594801 m-cymene 175.10001 174.46236 0.63764882 o-cymene 178.10001 176.9836 1.1164079 p-cymene 177.10001 174.46236 2.6376488 dabuzalgron 521.09998 517.82825 3.2717524 dalapon 187.5 163.95888 23.541121 dalfampridine 273 224.54373 48.456264 damascenine 270 295.12109 -25.12108 2,4-DB 410 370.75507 39.244946 DCPA 365 372.29495 -7.2949619 DDE 383 383 -1.8133051E-11 DDT 416 378.95227 37.047733 deanol 134 132.75929 1.2407072 decalin 190 173.97581 16.024179 decamethylcyclopentasiloxane210 214.50099 -4.5009923 decanal 208.5 208.02443 0.47556934 n-decane 174.10001 161.39722 12.702777 1-decanol 231.10001 227.56158 3.5384223 2-decanol 211 220.21553 -9.2155294 2-decanone 210 206.76404 3.2359657 3-decanone 203 208.08151 -5.0815125 4-decanone 206.5 209.62816 -3.128154 1-decene 170.5 162.67146 7.8285322 9-decen-1-ol 236 233.53065 2.4693515 deceth-4 289 411.19696 -122.19697 decylamine 220.5 222.84598 -2.3459809 DEET 288 319.69617 -31.696161 dehydroacetic acid 270 284.75769 -14.75768 5-deoxystrigol 589 590.44574 -1.4457494 desflurane 23.5 3.2644041 20.235596 desipramine 407 404.46423 2.535779 desmetryn 345 345.10669 -0.10669336 dettol 246 250.23363 -4.2336245 diacetone alcohol 167.89999 170.6619 -2.7618897 1,2-diacetylanthraquinone 525.5 534.55237 -9.0523882 diacetylmorphine 493 478.10953 14.890469 diallate 306 306 -2.7699798E-10 diallyl carbonate 172 146.21458 25.785416 2,5-diaminotoluene 273.5 280.30768 -6.807673 diampromide 450 450 -3.4435743E-10 dibenz[a,h]anthracene 524 506.74374 17.256248 dibenzepin 452 458.15033 -6.1503186 diborane -92.5 -76.826332 -15.673669 1,3-dibromobenzene 220 209.86346 10.136539 1,2-dibromobenzene 224 225.40411 -1.4041114 1,4-dibromobenzene 220.39999 209.86346 10.536539 4,4'-dibromobiphenyl 357 364.1557 -7.1556945 2,3-dibromobutane 157 164.26299 -7.2629833 dibromochloropropane (DBCP) 196 180.0379 15.96209 1,10-dibromodecane 298 296.15134 1.848663 1,2-dibromo-4,5-difluorobenz216 212.80443 3.1955781 1,2-dibromo-3,3-dimethylbuta226 193.34805 32.651951 2,4-dibromo-2,4-dimethyl-3-p206.10001 206.10001 4.1433168E-10 1,2-dibromoethane 131.5 115.29929 16.20071 1,3-dibromo-2-propanol 219 182.24792 36.752075 2,3-dibromo-1-propene 141 147.93224 -6.93223 N,N-dibutylacetamide 242 252.22542 -10.225418 dibutylamine 160 164.61729 -4.6173015 dibutyl ether 142.5 120.07552 22.424488 dibutyl phthalate 340 314.70566 25.294331 dibutyl sebacate 344.5 365.80887 -21.308857 dibutyltin bis(acetylacetona366 343.43857 22.561417 dibutyltin diacetate 281 269.7193 11.280708 dicapryl ether 283 273.62976 9.3702507 dichlobenil 270 248.37022 21.629776 dichloroacetaldehyde diethyl183.5 159.12195 24.378057 dichloroacetic acid 194 194 1.6459012E-10 dichloroacetic anhydride 215 213.90895 1.0910456 1,3-dichloroacetone 173.39999 129.16847 44.231529 dichloroacetonitrile 112.5 110.64516 1.8548379 2,3-dichloroaniline 252 243.26237 8.7376232 2,4-dichloroaniline 243 243.57787 -0.57786804 2,5-dichloroaniline 251 243.57787 7.422132 2,6-dichloroaniline 228 214.39218 13.607813 3,4-dichloroaniline 272 272.44806 -0.44805819 3,5-dichloroaniline 261 272.76355 -11.763549 2,4-dichloroanisole 232 218.13821 13.86178 2,6-dichloroanisole 218 217.70639 0.29360276 3,5-dichloroanisole 224 218.57004 5.4299583 2,4-dichlorobenzaldehyde 233 239.79361 -6.793613 2,5-dichlorobenzaldehyde 232 239.79361 -7.793613 2,6-dichlorobenzaldehyde 165 240.12679 -75.126785 3,4-dichlorobenzaldehyde 247.5 239.79361 7.706387 1,2-dichlorobenzene 180 179.54286 0.45714104 1,3-dichlorobenzene 172.5 179.47586 -6.9758544 1,4-dichlorobenzene 174 179.47586 -5.4758544 1,3-dichlorobutane 118 87.338753 30.661247 dichlorodiflouromethane -29.799999 -29.799999 4.1850967E-11 1,2-dichloroethane 83 64.338707 18.661297 dichlorofluoromethane 32 31.34902 0.65097934 2,3-dichlorophenol 206 227.6046 -21.604597 2,4-dichlorophenol 209.5 227.5376 -18.037592 2,6-dichlorophenol 219 213.40565 5.5943413 1,2-dichloropropane 95.5 89.065498 6.4345021 1,3-dichloropropane 121 124.3106 -3.3105969 2,2-dichloropropane 68.5 89.065498 -20.565498 1,3-dichloropropene 112 94.378067 17.621935 1,2-dichlorotetraflouroethan3.8 34.723351 -30.923351 2,3-dichlorotoluene 207.5 199.7688 7.7312078 2,4-dichlorotoluene 200 200.20061 -0.2006143 2,6-dichlorotoluene 196 199.7688 -3.7687922 dichlorvos 177 218.80981 -41.809807 di-D-fructose dianhydride 719.09998 716.39777 2.7022338 dieldrin 330 356.83377 -26.833778 dienochlor 250 238.35016 11.649843 diethanolamine 268.79999 293.63748 -24.837471 N,N-diethylacetamide 184 174.95309 9.0469093 diethylamine 55 62.090996 -7.0909948 diethylaminoethanol 163 170.89545 -7.8954411 N,N-diethylaniline 217 204.25035 12.749642 1,2-diethylbenzene 184 188.37776 -4.3777599 1,3-diethylbenzene 181.10001 179.67688 1.4231145 p-diethylbenzene 183.7 174.46236 9.237649 diethyl carbonate 127 116.03782 10.962184 diethylene glycol 245 235.06886 9.9311409 diethylene glycol butyl ethe230.39999 226.23479 4.1652164 diethylene glycol ethyl ethe199 193.99049 5.0095072 diethylene glycol hexyl ethe258 260.98288 -2.9828808 diethylene glycol methyl eth193 190.24268 2.7573237 diethylenetriamine 205 165.17331 39.826691 diethyl ether 34.599998 54.1507 -19.550697 diethyl fumarate 218.5 234.37544 -15.875448 diethylhomospermine 386 364.80493 21.195068 1,2-diethylhydrazine 85.5 111.80179 -26.301792 diethyl malonate 199 174.23508 24.764925 diethyl phthalate 298.5 293.69305 4.8069358 diethyl sulfate 208 249.0787 -41.078709 diethyl sulfide 92.099998 81.996712 10.103291 diethyltoluamide 290 319.69617 -29.696161 difenoconazole 547 537.54187 9.4581509 1,3-difluorobenzene 82.5 96.407921 -13.907919 2,6-difluorobenzoic acid 231 241.47884 -10.47884 2,6-difluorobenzyl alcohol 187 192.56601 -5.5660028 1,1-difluoroethane -24.9 -29.103544 4.2035437 1,2-difluoroethane 26 26 2.9731595E-10 2,6-difluorotoluene 115 116.88544 -1.8854339 diglyme 162 154.60918 7.3908248 dihydrocodeine 462 468.60703 -6.6070213 dihydromyrcenol 195.5 195.49098 0.0090214713 dihydropyrone 263 274.18753 -11.187535 B,g-Dihydroxyglutamic acid 608 608 -2.2009772E-10 3,4-dihydroxyphenylacetaldeh351 310.8877 40.112289 diiodomethane 181 181 2.6702196E-10 diisobutyl adipate 279 292.81339 -13.813399 diisobutylaluminum hydride 65 77.058388 -12.058385 diisobutyl ketone 169 184.30928 -15.309281 diisooctyl phthalate 420.89999 385.38416 35.515858 diisopropanolamine 250 270.44971 -20.449711 diisopropylamine 83.900002 101.5449 -17.644899 diisopropyl ether 68.5 65.041122 3.4588768 dimepiperate 166 166 2.7762326E-10 dimercaprol 223.39999 224.14377 -0.7437731 dimetacrine 200 215.30437 -15.304365 dimethachlor 320 331.58432 -11.58431 dimethametryn 413 398.24408 14.755919 2,4-dimethoxybenzamide 308 328.8815 -20.881514 1,2-dimethoxybenzene 206.5 193.77786 12.722132 1,2-dimethoxyethane 85 96.035782 -11.035779 N,N-dimethylacetamide 166 166 1.7979573E-10 dimethylamine 6.8000002 21.77804 -14.97804 3-(Dimethylamino)propylamine133 139.34213 -6.3421397 N,N-dimethylaniline 193.5 179.1559 14.344094 2,4-dimethylbenzamide 246 274.61853 -28.618532 N,N-dimethylbenzylamine 181 180.19504 0.8049674 2,2-dimethylbutane 49.700001 61.343891 -11.643891 2,3-dimethylbutane 57.900002 61.343891 -3.4438913 2,2-dimethyl-1-butanol 136.5 134.12805 2.3719537 3,3-dimethyl-1-butanol 143 147.70459 -4.704586 dimethyl carbonate 90 84.203857 5.7961407 dimethyldiborane 4 -35.654324 39.654324 dimethyl disulfide 110 108.6064 1.3936013 N,N-dimethylethanolamine 134 132.75929 1.2407072 N,N-dimethylethylamine 37 62.090996 -25.090996 N,N-dimethyl formamide 153 153 3.0468073E-11 dimethyl fumarate 192.5 213.90865 -21.408648 2,5-dimethylfuran 93 114.1972 -21.197206 dimethyl glutarate 214 197.72771 16.272289 2,3-dimethylheptane 140 128.46114 11.538869 2,4-dimethylheptane 134 128.34654 5.65345 2,6-dimethylheptan-2-ol 173 179.24525 -6.2452474 2,3-dimethylhexane 115 106.87138 8.1286192 2,4-dimethylhexane 109 106.87138 2.128619 dimethyl hexanediol 214 209.12157 4.8784323 dimethyl hexynediol 205 202.9633 2.0367 dimethyl maleate 205.5 213.90865 -8.4086466 dimethyl malonate 180.5 161.88797 18.612032 2,3-dimethyloctane 164.5 149.42099 15.079006 2,2-dimethylpentane 79.199997 84.537163 -5.3371615 2,3-dimethylpentane 89.699997 84.537163 5.1628385 2,4-dimethylpentane 80.400002 84.537163 -4.1371617 3,3-dimethylpentane 86 84.537163 1.4628384 2,2-dimethyl-1-pentanol 147 156.82138 -9.8213825 2,3-dimethylpentanol 155 165.35466 -10.354662 2,4-dimethyl-1-pentanol 161 165.35466 -4.3546619 N,N-dimethylpentylamine 132.5 116.26555 16.234451 2,3-dimethylphenol 218 209.43338 8.5666227 2,4-dimethylphenol 211.5 211.12901 0.37098226 2,5-dimethylphenol 211.5 211.12901 0.37098226 2,6-dimethylphenol 203 211.12393 -8.1239252 3,4-dimethylphenol 225 219.36203 5.6379728 3,5-dimethylphenol 219 218.10475 0.8952508 dimethyl phthalate 283.5 284.65591 -1.1558994 1,4-dimethylpiperidine 129 141.96953 -12.969525 dimethyl succinate 196.39999 180.25027 16.149719 dimethyl sulfone 238 238 2.5522695E-11 dimethyl sulfoxide 189 189 1.9213076E-11 dimethyl terephthalate 288 287.83737 0.16262218 dimethylthiambutene 124 111.40713 12.59287 N,N-dimethyltoluamine 181 203.78969 -22.789692 dimethyl trisulfide 170 172.83517 -2.8351779 1,1-dinitroethane 185.5 185.5 2.4343194E-10 2,4-dinitrofluorobenzene 296 308.19128 -12.191269 dinitrogen pentoxide 47 47 4.9311666E-12 dinitrogen tetroxide 21.690001 21.690001 4.3737458E-11 dinitrogen trioxide 3 3 3.3027803E-11 dinocap 474 489.66528 -15.665291 dinoseb 332 354.43256 -22.432547 dintromethane 39.5 39.5 3.0880187E-11 dioctyl adipate 417 380.84003 36.159966 dioctyl phthalate 386.10001 382.38406 3.7159481 1,4-dioxane 101.5 76.503021 24.996979 1,3-dioxolane 78 69.278091 8.7219086 diphenolic acid 507 508.76126 -1.7612749 diphenylamine 302 268.41702 33.582973 diphenyl disulfide 360 358.30536 1.6946476 Diphenylmethane 264 262.80649 1.1934991 N,N-dipropylacetamide 215 213.82149 1.178509 dipropylamine ether 224 213.89592 10.104086 di-n-propylamine 107.5 154.87331 -47.37331 dipropylene glycol 232 231.45702 0.5429793 dipropylene glycol methyl et188.3 205.00479 -16.704794 dipropyl ether 89 81.671585 7.3284149 dipropyl phthalate 317.5 298.29645 19.203552 disilane -14.5 -14.5 9.8381747E-11 5,6-dithiadecane 230 227.42644 2.573561 1,3-dithietane 135 141.02602 -6.0260229 1,3-dithiolane 175 166.79645 8.2035542 divinyl ether 28.299999 15.948679 12.351321 m-divynylbenzene 195 169.73776 25.262232 DNOC 378 322.55707 55.442921 docosahexaenoic acid 446.70001 462.85562 -16.155634 dodecamethylcyclohexasiloxan245 263.42523 -18.425241 dodecane 216.2 199.36606 16.833941 dodecanenitrile 277 295.93683 -18.936842 doxepin 413 392.2536 20.74641 doxylamine 365 389.50604 -24.506041 dypnone 342.5 345.18591 -2.6859026 edifenphos 154 154 -4.8117954E-11 eicosane 344 326.0459 17.954105 empenthrin 295.5 281.77524 13.724756 enallypropymal 502 510.60709 -8.6070881 enflurane 56.5 43.754276 12.745722 ephedrine 255 256.57825 -1.5782413 epichlorohydrin 117.9 89.861984 28.038015 EPTC 127 124.11168 2.8883176 erbon 162.5 162.5 -3.3850256E-11 erythritol 330 373.435 -43.435005 esprocarb 357 345.67596 11.324039 estragole 216 212.73773 3.262264 etacelasil 85 85 -1.0849561E-09 ethane -88 -88 2.1321966E-10 ethanethiol 35 52.911644 -17.911644 ethanol 78.199997 78.199997 3.1133141E-10 ethanolamine 171 171 3.1266723E-10 ethchlorvynol 173.5 168.60017 4.8998303 1-ethenyl-3-methylbenzene 164 158.55518 5.4448199 1-ethenyl-4-methylbenzene 172.8 158.55518 14.24482 ethinamate 282 303.55292 -21.552923 ethoheptazine 346 332.61362 13.38637 2-ethoxyethyl acetate 156 138.18973 17.810272 ethoxyquin 124 124 -1.9269919E-11 ethyl acetate 77.099998 79.632423 -2.5324271 ethyl acetoacetate 180.8 174.08183 6.718173 ethyl acrylate 99.400002 102.81026 -3.4102638 ethylamine 16.6 33.005928 -16.40593 N-ethylamphetamine 235 235.01834 -0.018338965 ethylan 407 391.94016 15.059841 ethylasparagine 335.5 275.69104 59.808968 ethylbenzene 136 143.98131 -7.9813118 ethylbenzhydramine 374 382.02475 -8.0247374 ethyl benzoate 212 228.11809 -16.118088 alpha-ethylbenzyl alcohol 219 200.84619 18.153807 2-ethyl-1-butanol 146 129.34879 16.651211 ethyl butyrate 120.5 132.23544 -11.735437 ethyl cinnamate 271 264.64783 6.3521614 ethylcyclohexane 131 127.59917 3.4008305 ethylcyclopentane 103 106.98306 -3.9830515 ethyl decanoate 245 242.54303 2.4569733 2-ethyl-4,5-dimethyl-1,3-thi179.5 178.621 0.87899864 ethylene -102.4 -102.4 3.4148684E-11 ethylene carbonate 248 252.72366 -4.7236691 ethylenediamine 118 82.716728 35.283276 ethylene dibromide 131.5 115.29929 16.20071 ethylene dichloride 83.5 64.338707 19.161297 ethylene glycol 197 197 1.4958346E-10 ethylene glycol butyl ether 168.39999 177.43353 -9.0335302 ethylene glycol dinitrate 198.5 229.61493 -31.114923 ethylene glycol ethyl ether 135 144.60977 -9.6097784 ethylene glycol methyl ether124.1 140.6489 -16.548895 ethylene glycol monoethyl et155.39999 138.18973 17.210274 ethylene glycol propyl ether149.8 158.62076 -8.8207588 ethylene glycol n-hexyl ethe208 212.78691 -4.7869182 ethylene oxide 10.6 26.534931 -15.934931 ethylene thiourea 347.17999 347.17999 4.6100013E-11 ethyl ether 34.5 54.1507 -19.650698 ethyl formate 53 67.003105 -14.003102 ethyl heptanoate 188.5 190.79745 -2.2974625 2-ethyl-1,3-hexanediol 244 228.02165 15.978351 ethyl hexanoate 168 172.03416 -4.0341721 2-ethylhexanoic acid 228 247.06828 -19.068281 2-ethyl-1-hexanol 184.60001 182.58078 2.019227 ethyl hydrocinnamate 247.5 246.18422 1.3157778 ethylidene diacetate 169 175.11746 -6.117455 ethyl isobutyrate 112.5 104.72716 7.77284 ethyl isovalerate 135 144.32191 -9.3219137 ethyl lactate 154 147.88753 6.1124673 ethyl laurate 269 273.25314 -4.2531471 ethyl levulinate 205.60001 193.85995 11.740048 ethyl maltol 161 161 6.4309802E-10 ethyl 2-methylbutyrate 133 143.57275 -10.572752 ethyl methylphenylglycidate 273.5 301.80029 -28.300283 ethylmethylthiambutene 111.5 111.5 -6.7188921E-11 ethyl myristate 295 258.27676 36.723221 ethyl nitrite 17 33.304482 -16.304482 ethyl octanoate 207 208.80338 -1.8033684 2-ethylphenol 204.5 197.26755 7.2324457 3-ethylphenol 218.39999 217.66638 0.73361278 4-ethylphenol 217.89999 217.66638 0.23361276 ethyl phenylacetate 229 231.84766 -2.8476596 ethylphenyl ether 169.8 171.72562 -1.9256165 ethyl propionate 99 106.27641 -7.2764039 4-ethylpyridine 168 149.4687 18.5313 N-ethylpyrrolidinone 214 174.47292 39.527077 ethyl salicylate 234 253.78485 -19.784843 ethyl stearate 356 347.20627 8.7937212 ethyl tert-butyl ether 70 93.019096 -23.019098 ethyl valerate 144.5 152.5135 -8.0134974 ethyl vanillin 294 299.58722 -5.5872259 ethynylbenzene 143 153.09145 -10.091453 etodroxizine 538 526.88336 11.116654 etoperidone 499 489.82407 9.1759367 etridiazole 188 203.65019 -15.650187 eucalyptol 176.5 151.12492 25.375071 eugenol 254 264.00427 -10.004265 fampridine 273 224.54373 48.456264 beta-farnesene 273 251.254 21.746008 FC-75 102 97.111313 4.8886843 febuxostat 537 514.76929 22.230724 fenadiazole 310 324.16833 -14.168346 fencamfamine 350 317.25961 32.740395 fenchol 201 203.41159 -2.4115841 d-fenchone 193.5 205.75075 -12.250746 fenethazine 396 382.31631 13.683684 fenoprofen 381 401.29034 -20.290358 fenpyrazamine 240 240 -6.6478378E-11 ferric chloride 316 316 2.626166E-11 ferrous oxide 3414 3414 3.5470293E-11 flavan 342 336.56287 5.43713 fluoranthene 384 391.80737 -7.8073659 fluorene 298 298.49368 -0.49368578 9-fluorenone 342 332.9201 9.0798817 fluoridamid 450 456.896 -6.8959923 fluorine gas -188 -188 8.4924068E-11 fluoroacetic acid 168 168 2.8106228E-10 4-fluorobenzamide 253 249.23535 3.764652 fluorobenzene 85 101.21128 -16.211283 2-fluorobiphenyl 248 254.62405 -6.6240478 4-fluorobiphenyl 283.5 254.87253 28.627466 fluoroethane -37.099998 -22.904205 -14.195794 fluoroform -84.400002 -61.073303 -23.326696 1-fluorohexane 92.5 72.045303 20.454697 5-fluoro-1-indanone 202.2 232.65742 -30.457432 fluoromethane -78.199997 -48.674629 -29.525372 2-fluorophenol 305 305 5.6257932E-10 p-fluorotoluene 116.6 122.31978 -5.7197809 fluphenazine 568 566.89478 1.1052444 flupropanate 134 117.32314 16.676861 flurothyl 63.900002 91.530266 -27.630264 fluroxene 109 53.739471 55.260529 flurprimidol 264 264 5.2654059E-10 formaldehyde -19.5 7.9646664 -27.464666 formamide 210.5 210.5 9.1347374E-11 formic acid 100.8 100.8 1.2455814E-10 fructone 207.89999 207.89999 -4.8262905E-10 D-fructose 440.10001 442.80225 -2.7022338 fumaric acid 356 322.05899 33.94101 furan 31.360001 68.635391 -37.275391 furaneol 215.5 202.60857 12.891429 furan-2-ylmethanethiol 155 144.82782 10.172177 furfural 162 183.47493 -21.474936 furfuryl alcohol 171 147.26367 23.736326 furfurylamine 145.5 150.66428 -5.1642709 2-furoic acid 231 230.293 0.70700139 2-furonitrile 147 166.53354 -19.533539 furosemide 582 573.0434 8.9566183 3-(2-furyl)acrylic acid 286 289.3223 -3.3223011 geosmin 270 243.32014 26.679861 geraniol 229.5 224.91112 4.588881 geranyl acetate 240 242.94629 -2.9462912 germacrene A 236.39999 268.26544 -31.865435 germane -88 -76.826332 -11.173669 germanium 2833 2833 5.2750693E-11 germanium disulfide 1530 1530 4.2973625E-11 germanium tetrachloride 86.5 85.999123 0.5008781 germanium tetrafluoride -36.5 -36.5 3.6806114E-11 beta-D-glucose 411 408.05829 2.9417179 glutaraldehyde 188 153.98198 34.018028 glutaric acid 303 314.50351 -11.503523 glycerol 290 271.53735 18.46265 glyceryl hydroxystearate 520.5 528.98499 -8.484972 glyceryl stearate 466 484.47391 -18.473919 glycidol 167 132.76224 34.237759 glycoaldehyde 131.3 131.3 2.7264946E-10 glyoxal 104 83.983803 20.016199 guaiacol 205 206.9043 -1.9043037 alpha-guaiene 281.5 268.26544 13.234565 beta-guaiene 281 268.26544 12.734565 hafnium(IV) oxide 5400 5400 9.094947E-12 halfenprox 291 291 1.2454393E-10 halopropane 74 90.676857 -16.676861 halothane 50.200001 69.41423 -19.214233 harzianopyridone 461 405.97498 55.025024 helium -269 -269 6.0197181E-11 hempa 232.5 232.5 6.5085715E-12 hentriacontane 458 434.40741 23.592602 heptachlor 310 323.94067 -13.940672 1,3-heptadiene 101.4 108.25729 -6.857296 1,1,1,2,3,3,3-heptafluoropro-16.4 -35.188862 18.788862 n-heptane 98 99.71981 -1.7198099 1-heptanol 176.39999 180.90674 -4.5067377 2-heptanol 160 160.8029 -0.80290055 4-heptanol 156 161.43462 -5.4346094 2-heptanone 151 147.35141 3.6485951 heptopargil 95 95 -8.6927798E-11 5-heptyldihydro-2(3H)-furano286 318.69962 -32.699604 1-heptyne 99.699997 101.53445 -1.8344449 2-heptyne 112 114.8192 -2.8192005 3-heptyne 107.2 114.70462 -7.5046191 hexachloroacetone 203 203 5.3546501E-11 hexachlorobenzene 324.5 306.22638 18.273636 hexachlorophene 479 465.72986 13.270126 hexadecane 286.79999 267.74509 19.05492 1,3-hexadiene 73.099998 73.219971 -0.1199718 1,1,1,4,4,4-hexafluoro-2-but8.5 2.7843652 5.7156348 1,1,1,3,3,3-hexafluoro-2-pro59 59 4.4866511E-10 hexamethylcyclotrisiloxane 134 112.81729 21.182705 hexamethyldisilazane 125 125 7.3214323E-11 hexamethylphosphoramide 232.5 232.5 6.5085715E-12 hexanal 131 126.50367 4.4963326 n-hexane 70 77.900894 -7.9008965 hexanoamide 255 270.26318 -15.263182 1-hexanol 157.60001 163.96785 -6.3678522 2-hexanol 136 139.61142 -3.6114185 3-hexanol 134.75 129.34879 5.4012108 2-hexanone 127 126.15992 0.84007716 cis-3-hexenal 121 130.75085 -9.7508574 1-hexene 63 79.17514 -16.17514 2-hexene 69 90.6744 -21.6744 3-hexene 66 68.716606 -2.7166085 cis-hex-3-en-1-ol 156.5 172.69681 -16.1968 hexyl acetate 169 165.7366 3.2633953 n-hexylamine 130 138.433 -8.4330025 hexylene glycol 198 183.90031 14.099682 hexyl formate 176.7 153.10728 23.59272 hexyl nitrate 178 180.98979 -2.9897864 1-hexyne 71 79.71553 -8.7155313 2-hexyne 84.5 93.229454 -8.7294502 3-hexyne 81 93.229454 -12.22945 histamine 380 380.33313 -0.33311477 homofenazine 574 574.74713 -0.74715555 hydrazine 113.5 113.5 -2.576428E-11 2-hydrazinoethanol 120 174.1916 -54.191605 hydrocinnamonitrile 261 261.29965 -0.29966164 hydrofluoric acid 19.5 19.5 -1.4352963E-11 hydrogen -252.879 -252.879 3.8170356E-11 hydrogen chloride -85.050003 -115.71125 30.661247 hydrogen fluoride 19.5 19.5 -1.4352963E-11 hydrogen iodide -35.360001 -35.360001 3.9968029E-11 hydrogen peroxide 150.2 150.2 -1.0686563E-11 hydrogen selenide -41.25 -69.104767 27.854763 hydrogen sulfide -60 -60 -8.3062446E-12 hydroquinone 287 288.24951 -1.2495158 2-hydroxybiphenyl 286 295.26996 -9.2699699 hydroxydihydrocitronellol 265 265.22162 -0.22161441 3-hydroxyglutamic acid 459 463.1376 -4.1375952 8-hydroxyquinoline sulfate 267 276.03326 -9.0332708 hygrine 194 214.08505 -20.085051 hygroline 200.7 227.53654 -26.836546 3-hyrdoxysulfolane 382 368.14548 13.854531 icosane 343 326.0459 16.954105 imazalil 347 384.03116 -37.031162 imiclopazine 660 689.2973 -29.297316 imidazole 256 229.31001 26.689985 4-Imidazoleacetic acid 447 458.98245 -11.982447 imidazolidine 93 104.98083 -11.980826 iminoctadine 505 505 3.7499603E-10 iminodiacetic acid 371 362.18134 8.8186779 imipramine 403.10001 397.57306 5.5269408 indane 176 180.99277 -4.9927645 indene 181.60001 171.3871 10.212903 indium 2072 2072 4.7293724E-11 indole 253.5 228.70294 24.79706 indoline 220.5 211.29549 9.2045126 iodine 184.3 184.3 1.0373924E-10 iodoacetic acid 208 208 3.3483616E-10 iodobenzene 188 195.86377 -7.8637748 2-iodobenzoic acid 314 341.30328 -27.303286 iodoethane 71.5 71.748283 -0.24828602 iodoform 218 222.88417 -4.8841705 1-iodohexane 180 166.6978 13.302205 iodomethane 42 45.977863 -3.9778636 1-iodopropane 101.5 96.65966 4.840342 2-iodopropane 89 96.65966 -7.659658 iprobenfos 354 354 2.3140956E-10 iron 2862 2862 4.0472514E-11 isoamyl acetate 142.5 135.5361 6.963903 isoamyl benzoate 261 252.59468 8.4053154 isoamyl formate 123.5 122.90677 0.59322751 isobornyl cyclohexanol 302 339.20694 -37.206928 isobutane -12 -11.85 -0.15000001 isobutavan 312.89999 316.87103 -3.9710429 isobutyl acetate 116.5 112.24157 4.2584333 isobutylamine 63 72.459831 -9.4598341 isobutyl formate 98.400002 99.612244 -1.212242 isobutyl isobutyrate 147.5 127.2862 20.213799 isobutyl nitrite 67 65.91362 1.0863783 isobutyl propionate 137 128.83545 8.1645536 isobutyl 2-quinoline 277.5 295.29507 -17.795088 isobutyraldehyde 64 72.2948 -8.2947998 isobutyric acid 153.5 114.119 39.381004 isobutyronitrile 103.9 87.902969 15.997031 isocaryophyllene 267 270.04376 -3.0437667 2-isocyanato-1-methoxy-4-met240 245.28844 -5.2884412 isocyanic acid 23.5 60.827171 -37.327171 isocyclemone E 312 316.50726 -4.5072718 isocyclocitral 214 211.34622 2.6537817 isocyclogeraniol 209.5 241.33983 -31.83983 isodurene 197.89999 179.84894 18.051062 isoeugenol 266 270.4516 -4.4515877 isoflurane 48.5 43.754276 4.7457218 isoflurophate 183 183 4.2311399E-10 isomethadone 215 199.74883 15.251168 isooctane 98.5 75.886421 22.613575 isophorone 213.5 202.79129 10.708705 isophorone diamine 247 250.03224 -3.0322435 isophorone diisocyanate 158 158 -3.8937742E-11 isophytol 309 342.82571 -33.825714 isopiperitenol 206.5 211.34622 -4.8462186 isoprene 3 25.177786 -22.177786 isopropanol 82.5 82.400002 0.1 isopropryl acetate 88.599998 89.809937 -1.209936 isopropylamine 32.400002 57.917301 -25.517302 isopropyl ether 68.300003 65.041122 3.2588768 isopropyl nitrite 40 43.481991 -3.4819913 isoquinoline 242 231.58572 10.414276 isosafrole 252 258.04608 -6.0460768 isothiazole 114 136.29085 -22.29084 isovaleraldehyde 92.5 95.910934 -3.4109349 isovaleramide 226 246.46307 -20.463079 isovaleric acid 176 172.4747 3.5253046 isovaleryl diethylamide 211 219.86105 -8.8610573 isoxazole 94 67.458328 26.541674 jasmone (cis) 146 144 2 jasmone (trans) 142 144 -2 ketene -56 -56 2.660272E-11 kethoxal 248 233.76523 14.234772 krypton -153.41499 -153.41499 6.002665E-11 lactic acid 83.5 83.5 4.0617465E-10 lauramine 248 261.27313 -13.273144 lauric acid 298.89999 289.2197 9.680316 lauryl alcohol 259 255.19662 3.8033764 lead 1749 1749 2.7739588E-11 lead acetate 1740 1740 2.7739588E-11 lead (II) chloride 950 950 1.7848834E-11 lead (II) fluoride 1293 1293 3.9108272E-11 lead (II) sulfide 1281 1281 -2.8785507E-10 lefetamine 144.5 144.5 -2.4581936E-10 levoketoconazole 253.37 253.37 -8.6447471E-10 levulinic acid 245.5 233.899 11.600996 Lewisite 190 192.48129 -2.4812946 lilac aldehyde 221.5 210.02707 11.47293 DL-limonene 176 172.12737 3.8726294 D-limonene 176 172.12737 3.8726294 linalool 195.5 197.07884 -1.5788426 linalyl acetate 220 222.57579 -2.5757861 lindane 323.39999 304.74268 18.657337 linoleic acid 365.20001 382.1058 -16.905811 lithium 1342 1332.5773 9.4227896 lithium amide 430 430 4.5474735E-11 lithium chloride 1360 1369.4227 -9.4227896 lithium fluoride 1676 1676 -3.5470293E-10 lithium iodide 1171 1171 4.0245141E-11 lithium sulfide 1372 1372 -1.4551915E-11 lofexidine 421.5 408.77582 12.72419 loxoprofen 418 406.38278 11.617215 lupinine 269.5 290.94037 -21.440374 L-Lysine 312 349.73581 -37.735817 lysopine 424 434.30383 -10.303831 magnesium chloride 1412 1412 -8.9448804E-10 magnesium fluoride 2260 2260 4.9340088E-10 magnesium nitrate 330 330 6.5085715E-10 malathion 385 385 3.8181724E-10 maleic anhydride 202 198.99559 3.0044065 manganese 2061 2061 4.8203219E-11 Massoia lactone 287 283.42053 3.5794778 MCPA 286.73999 299.84143 -13.10143 MDA 282 283.72723 -1.7272339 MDE 285 304.07092 -19.07091 MDMA 283 293.89908 -10.899072 mecamylamine 72 72 3.4648906E-10 mechlorethamine 110 126.8237 -16.823702 meclizine 495 538.23834 -43.238331 mecloxamine 393 415.15146 -22.151443 melperone 376 346.21274 29.787254 menthol 212 209.32188 2.6781199 l-menthone 208.5 214.7816 -6.2815995 menthyl acetate 227 231.71812 -4.7181191 menthyl anthranilate 178 178 9.0466301E-11 methyl levulinate 196 185.44341 10.556592 menthyl salicylate 362 359.99774 2.0022531 meparfynol 120.5 112.91041 7.5895948 mepazine 444 447.60269 -3.6027021 meperidine 323 315.33359 7.6664233 mercury 356.73001 356.73001 6.0310867E-11 mescaline 312.10001 316.20667 -4.1066656 mesitene lactone 245 237.08644 7.9135594 mesitylene 164.7 159.23282 5.4671798 metconazole 285 285 3.5134917E-10 methacrylic acid 163 163 3.1468517E-10 methamphetamine 212 222.47112 -10.471113 methane -162 -162 2.6716407E-11 methanediol 194 194 1.1945644E-10 methanesulfonic acid 167 154.65718 12.342813 methanesulfonyl chloride 161 146.12134 14.878665 methanethiol 6 27.14122 -21.14122 methanol 64.599998 64.599998 1.6039792E-10 methenamine 280 252.24527 27.754736 2-methoxyaniline 224 215.34956 8.6504354 3-methoxyaniline 251 236.75629 14.24372 4-methoxyaniline 243 236.75629 6.2437201 methoxychlor 346 383.04773 -37.047733 methoxyflurane 105 98.83876 6.1612387 1-methoxyhexane 126.1 133.47141 -7.3714066 1-Methoxy-2-hydroxypropane 119 127.35742 -8.3574238 2-(methoxymethyl)-5-nitrofur104.5 104.5 1.1222312E-10 2-methoxy-5-methylphenyl iso288 322.04498 -34.044971 1-methoxy-2-methyl-2-propano115.5 131.25723 -15.757237 methoxymethyltrimethylsilane83 86.263245 -3.2632413 1-methoxynaphthalene 269 256.84232 12.157697 1-methoxy-4-nitrobenzene 277 222.34854 54.651455 4-methoxyphenethanol 335 281.24152 53.758484 o-methoxyphenol 205 206.9043 -1.9043037 1-(p-methoxyphenyl)-2-propan269 258.28818 10.711821 2-methoxy-1-propanol 130 146.32686 -16.326853 1-Methoxy-2-propanol acetate145.5 159.31339 -13.813385 methsuximide 346.39999 355.78976 -9.3897562 methyl acetate 57.5 89.952499 -32.452499 methylal 42 70.76815 -28.768154 methylamine -6 7.2355065 -13.235506 2-methylaniline 201 194.94803 6.05197 3-methylaniline 203.3 216.35475 -13.054745 4-methylaniline 200.39999 216.35475 -15.954745 N-methylaniline 196.25 166.60867 29.641321 methyl anthranilate 256 280.26395 -24.26396 N-methylbenzamide 291 241.85924 49.140766 2-methylbenzeneethanol 243.5 238.90553 4.5944605 methyl benzoate 199 221.56303 -22.56303 methyl bromide 3.5 23.526789 -20.026789 2-methylbutane 27.799999 46.801357 -19.001358 2-methyl-1,3-butanediol 200 169.50681 30.493198 2-methyl-1-butanol 130 117.7263 12.2737 2-methyl-2-butanol 102.4 87.976303 14.423699 3-methyl-1-butanol 131.10001 137.85687 -6.7568793 2-methylbutyl acetate 140 149.17227 -9.1722736 methyl butyrate 102 123.60583 -21.605827 2-methylbutyric acid 176.5 137.29895 39.201057 methyl caprate 224 233.91342 -9.9134159 methyl caproate 151 163.40456 -12.404561 methyl caprylate 192.89999 200.17375 -7.2737579 methyl cinnamate 261 255.98361 5.0163884 methylcyclohexane 100.9 106.98306 -6.0830517 4-methylcyclohexanemethanol 192 199.15079 -7.1507912 methylcyclopentane 71.800003 85.507881 -13.707883 methylene chloride 39.900002 38.752857 1.1471413 methyl ether -24.799999 14.359498 -39.1595 methyl eugenol 254.7 255.83931 -1.1393138 methyl formate 3 3 9.1908703E-11 N-methylglycine 185.10001 170.92941 14.17058 2-methyl-2-heptanol 155 164.91579 -9.915781 3-methyl-3-heptanol 163 153.4025 9.5975075 6-methyl-2-heptanol 171.5 175.13237 -3.6323669 2-methyl-2-heptene 122 126.80669 -4.8066845 6-Methyl-5-hepten-2-one 173.5 174.43828 -0.93827933 methylhexanamine 132.5 142.03964 -9.5396442 2-methylhexane 90 92.443428 -2.4434297 3-methylhexane 91 92.32885 -1.3288481 methyl hexanoate 194.5 163.40456 31.095438 2-methyl-hexanoic acid 209.5 180.81378 28.686218 2-methyl-2-hexanol 141.5 143.7243 -2.224299 3-methyl-3-hexanol 143 132.44017 10.559827 5-methyl-2-hexanol 149 153.94089 -4.9408846 2-methyl-3-hexanone 131.5 133.14764 -1.6476457 5-methyl-2-hexanone 144 140.4894 3.5106108 methyl hydrazine 87 56.946304 30.053698 1-methylimidazole 198 120.55882 77.441177 2-methylimidazole 267.5 267.5 3.5129233E-11 4-methylimidazole 263 268.9285 -5.928503 1-methylindole 237.5 213.87682 23.623178 2-methylindole 273 239.57262 33.427383 3-methylindole 265.5 269.31262 -3.8126101 5-methylindole 267 232.88089 34.119114 7-methylindole 266 231.83391 34.166096 methyl iodide 42.5 45.977863 -3.4778636 methyl isoamyl ketone 145 140.4894 4.5106111 methyl isobutyl ketone 116.5 118.60427 -2.1042709 methyl isobutyrate 92.5 94.067627 -1.5676258 methyl isocyanate 39.5 75.156639 -35.656639 methyl isopropyl ketone 94 95.910934 -1.910935 3-methylisoquinoline 251 256.38174 -5.3817544 methylisothiocyanate 119 106.83768 12.162314 methyl laurate 267 264.62354 2.3764637 methyl methacrylate 100.5 77.346329 23.153669 1-methyl-3-(4-methylpent-3-e279.5 262.60434 16.895647 methyl myristate 295 292.30411 2.6958816 1-methylnaphthalene 244.7 233.17558 11.524425 2-methyl-1,5-naphthyridine 253 277.20874 -24.208729 methyl nitrate 64.599998 64.599998 1.5280932E-10 methyl nitrite -12 -12 1.1378987E-10 methyl N-methylanthranilate 255 268.2464 -13.246385 2-methyloctanenitrile 213 200.6053 12.3947 methyl octanoate 194.5 200.17375 -5.673758 methyl paraben 275 238.74643 36.253567 methyl parathion 335 342.52045 -7.5204539 2-methylpentane 60.200001 69.994629 -9.7946281 3-methylpentane 64 69.994629 -5.9946284 2-methyl-2,4-pentanediol 198 183.90031 14.099682 2-methyl-1-pentanol 148 139.61142 8.3885813 2-methyl-2-pentanol 121 121.83918 -0.83918065 2-methyl-3-pentanol 128 110.66964 17.330364 3-methyl-2-pentanol 134 110.66964 23.330364 3-methyl-3-pentanol 123 110.66964 12.330363 4-methyl-1-pentanol 162.5 156.18304 6.3169632 4-methyl-2-pentanol 132 132.05577 -0.055766515 3-methylphenol 202.2 201.38165 0.8183437 methyl phenoxyacetate 243 251.1225 -8.1225042 methyl phenylacetate 218 225.21335 -7.2133555 1-methylpiperidine 106.5 127.42699 -20.926992 2-methylpropane -11.7 -11.85 0.15000001 2-methyl-1-propanol 107.8 107.8 4.1531223E-10 2-methyl-2-propanol 82.400002 64.360168 18.039835 2-methylpropene -69 -69 2.2278357E-10 methyl propionate 80 95.616867 -15.61687 methyl propyl ether 39.099998 64.360168 -25.260166 2-Methyl-4-propyl-1,3-oxathi219 203.16333 15.836675 4-Methyl-2-propyl-1,3-oxathi226.5 194.73291 31.767094 1-methylpyrazole 127 130.92766 -3.9276588 2-methylpyridine 129.39999 148.88847 -19.48848 4-methylpyridine 145 135.92383 9.0761795 N-methylpyrrole 112.5 90.861511 21.638491 N-methyl pyrrolidinone 202 160.14346 41.856544 2-methylresorcinol 264 271.41965 -7.4196415 methyl salicylate 222 246.94403 -24.944025 D-a-Methylserine 345.79999 345.79999 2.0065727E-10 methyl stearate 356 338.57666 17.423332 alpha-methylstyrene 167 167.31007 -0.31007048 methyl sulfide 38 41.683754 -3.6837537 methyl tert-butyl ether 55.200001 78.689629 -23.489632 2-methyltetrahydrofuran 80.199997 88.28595 -8.085947 methyl thiocyanate 132 106.83768 25.162315 methyltrichlorosilane 66 73.452118 -7.4521155 methyltrimethoxysilane 102.5 118.38991 -15.889907 2-methylundecanal 171 203.57582 -32.575817 metolachlor 407 392.30191 14.698084 MGK Repellent 11 307 323.88065 -16.880657 mifepristone 629 629.79193 -0.79192364 mitomycin C 534 534 3.5697667E-11 molinate 202 194.18341 7.816587 molybdenum trioxide 1155 1155 3.7516656E-11 monopotassium phosphate 400 400.25308 -0.25309011 morpholine 128 91.507401 36.492603 MPTP 259 236.33412 22.66588 muscalure 378 369.86871 8.131278 muscone 328 323.67142 4.3285789 mustard gas 216 197.91623 18.083776 myclobutanil 465 434.68005 30.319952 myrcene 167 165.79463 1.2053709 myristic acid 326.20001 313.41849 12.781518 myristicin 276.5 281.24884 -4.7488279 myristyl alcohol 289 280.05713 8.9428749 myrophine 670 670.25702 -0.25703737 nafronyl 518 472.52118 45.478813 naftifine 440 420.64664 19.353361 naphthalene 217.89999 217.23242 0.66757637 1-naphthol 279 260.24606 18.753925 2-naphthol 285 276.17651 8.8234777 1-naphthylamine 300.79999 285.25647 15.543532 2-naphthylamine 306 305.86469 0.13531035 1-Naphthylmethanol 304 303.43414 0.56585103 beta-naphthyl methyl ether 274 255.57057 18.429432 2,6-dimethyl-4-heptylphenol 295 312.19699 -17.196993 neon -246.04601 -246.04601 6.0197181E-11 neopentyl alcohol 113.5 78.689629 34.810368 nerol 225 217.60767 7.3923306 neryl acetate 235 242.94629 -7.9462914 nicametate 312 309.39606 2.6039336 nickel 2913 2913 5.1386451E-11 nicotine 247 269.0986 -22.098602 nikethamide 298 305.23004 -7.230042 nitric acid 121 102.86881 18.131184 nitric oxide -152 -152 -2.9052671E-10 2-nitroaniline 284 259.69739 24.302607 4-nitroaniline 332 334.47293 -2.4729316 nitrobenzene 210.8 241.24301 -30.443007 1-nitrobutane 153 137.13121 15.868795 2-nitrobutane 139.5 163.32748 -23.827492 1-nitro-1-butene 147 163.07956 -16.079556 nitrocyclopentane 180 193.66859 -13.668594 nitroethane 114.5 115.98105 -1.4810461 nitrofen 361 359.07968 1.9203185 nitrogen -195.78999 -195.78999 9.8509645E-11 nitrogen dioxide 21 24.543465 -3.5434639 nitroglycerine 250 250 1.0953727E-10 1-nitrohexane 180 180.98979 -0.98978633 nitromethane 101.1 90.828003 10.271997 2-nitrophenol 216 249.01038 -33.010376 4-nitrophenol 279 253.65788 25.342125 1-nitropropane 131.10001 140.14754 -9.0475426 2-nitropropane 120 140.14754 -20.147543 1-nitrosopyrrolidine 214 179.37184 34.628155 trans-beta-nitrostyrene 255 284.72769 -29.727705 2-nitrotoluene 225 212.81427 12.185735 nitrous oxide -88.480003 -88.480003 8.2508222E-11 nonacosane 443 420.3743 22.625704 nonanal 195 188.68469 6.3153057 n-nonane 150.8 141.46797 9.3320265 1-nonanol 213.3 212.7036 0.59639961 2-nonylphenol 295 239.16727 55.832726 4-nonylphenol 180.5 197.67184 -17.171848 4-nonylphenol 180.5 197.67184 -17.171848 2-(4-nonylphenoxy)ethanol 385 365.83328 19.166731 norbornane 105.3 114.70462 -9.4046192 norcamphor 170 174.13237 -4.1323628 norcarane 116.5 114.70462 1.7953809 normethadone 165.5 191.71397 -26.213972 norspermidine 235 175.77635 59.223648 novembichin 114 144.66125 -30.661247 noxiptilin 162 162 1.3059775E-10 octachloronaphthalene 440 441.53015 -1.5301366 octadecane 317 298.15527 18.844736 1,3-octadiene 127.6 128.98799 -1.3879956 octafluorocyclobutane -6 -9.6143103 3.6143107 octamethylcyclotetrasiloxane175.8 164.29834 11.501657 octanal 171 168.65132 2.3486786 n-octane 126 120.90884 5.0911646 octanoic acid 239 231.73347 7.2665262 1-octanol 195.10001 197.15199 -2.0519872 2-octanol 177.5 181.30075 -3.8007464 3-octanol 171 170.57979 0.42020854 4-octanol 175 181.47414 -6.4741292 2-octanone 172.5 167.84926 4.6507492 3-octanone 167.5 173.68491 -6.1849017 4-octanone 163 179.74971 -16.749716 1-octene 122.5 122.18308 0.31691992 octoxynol-1 351 352.14822 -1.1482389 octoxynol-2 403 394.7692 8.2308092 octoxynol-3 441 436.76703 4.2329621 octoxynol-5 513 518.89343 -5.8934212 octoxynol-7 578 598.5274 -20.52739 octyl acetate 211 207.02397 3.9760261 octyl methoxycinnamate 405 384.94672 20.053282 octyl nitrate 216 221.81883 -5.8188295 octyl phenyl ether 285 255.0351 29.964903 1-octyne 126.3 122.72347 3.5765295 2-octyne 137.60001 135.77907 1.8209369 3-octyne 133.10001 135.43532 -2.3353186 4-octyne 131.60001 135.32074 -3.720737 oleamide 433 416.48605 16.513947 oleamide DEA 525.59998 497.85223 27.747766 oleamide MEA 496 457.11124 38.888752 oleamide MIPA 503.60001 514.74255 -11.142581 oleamidopropyl dimethylamine504.79999 553.22437 -48.424366 oleamine 364.39999 370.89832 -6.4983172 oleic acid 360 366.38541 -6.3854041 oleth-2 416 413.70328 2.2967272 oleth-5 558 526.16943 31.830564 oleyl alcohol 334 335.61032 -1.610312 orbencarb 351 339.59586 11.40414 oxaflozane 294 289.35977 4.6402316 oxazole 69.5 94.145332 -24.645332 2-oxazolidone 220 216.1412 3.8587906 oxepane 119 105.37093 13.629066 oxetane 49.5 47.628132 1.8718699 oxirane 10.7 26.534931 -15.83493 2,2-oxybis-ethanol dibenzoat408 416.95111 -8.9511223 oxyfluorfen 358.20001 358.86099 -0.66099906 oxygen -182.96201 -182.96201 2.8904878E-11 ozone -112 -112 -2.6005864E-11 palmatine 482.89999 480.4187 2.4812946 palmitamine 322.5 330.56882 -8.0688152 palmitic acid 351.5 334.58774 16.912258 pamaquine 470 481.78674 -11.786742 panthenol 484 508.10617 -24.10618 pantothenic acid 551 526.8938 24.10618 paraldehyde 124 129.612 -5.6120043 paraoxon 170 191.33643 -21.336422 parasorbic acid 228 200.62573 27.374266 parathion 375 367.47955 7.5204539 PCNB 328 329.6275 -1.6274951 pebulate 142 165.14713 -23.147118 PEG-6 378 391.29449 -13.294484 PEG-4 stearate 542 496.73923 45.260777 pelargonic acid 254.5 247.2411 7.2588968 pelletierine 195 200.95094 -5.9509397 pempidine 187 200.32144 -13.321446 penbutolol 438.20001 438.19553 0.0044619213 pendimethalin 330 366.26801 -36.268013 pentaborane 60.099998 60.099998 1.9786484E-10 pentachlorobenzene 277 276.31198 0.68801534 pentachloroethane 159.8 176.87032 -17.070311 pentachlorophenol 309.5 299.37152 10.128492 pentadecane 270.60001 251.59515 19.004843 1,3-pentadiene 44 59.281391 -15.281389 pentaerythritol tetranitrate426 410.44254 15.557462 pentafluoroethane -48.5 -47.701557 -0.79844272 2,4,6,8,10-pentamethylcyclop169 188.81252 -19.812513 1,5-pentanediol 239 237.44772 1.5522722 n-pentane 36 55.452095 -19.452095 3-pentanethiol 105 108.27733 -3.2773321 pentanoic acid 185.39999 180.66628 4.7337213 1-pentanol 137.89999 146.33533 -8.4353304 2-pentanol 119.3 117.7263 1.5736997 3-pentanol 114.5 96.340172 18.15983 2-pentanone 102.2 104.2748 -2.0748045 3-pentanone 101.9 104.2748 -2.3748047 1-pentene 30.5 56.726341 -26.226339 2-pentene 36.400002 54.778027 -18.378027 pentyl butyrate 186.39999 181.09941 5.3005958 pentyl pentanoate 207 193.75879 13.241212 pentyl propanoate 168.60001 160.55072 8.0492764 1-pentyne 40.099998 57.266731 -17.166731 pent-2-yne 56.099998 70.895233 -14.795231 perazine 493 507.02643 -14.026423 perflubrodec 198 211.15642 -13.156422 perflubutane -1.9 -13.047732 11.147732 perfluorobutanesulfonic acid211 174.94687 36.053135 perfluoroheptane 82.5 66.819366 15.680635 perfluorohexane 56 41.056049 14.94395 perfluoro(2-methyl-3-pentano49 45.490616 3.5093842 perfluorononanoic acid 218 218.67671 -0.67671216 perfluorooctanesulfonyl fluo154 165.22821 -11.228214 perfluorooctanoic acid 192.39999 199.67691 -7.276907 perilla ketone 196 207.04671 -11.04671 perillene 186 179.6292 6.3708086 perphenazine 580 565.9187 14.081315 alpha-phellandrene 171.5 157.7197 13.780303 beta-phellandrene 171.5 157.7197 13.780303 phenacylamine 251 247.45471 3.5452955 phenanthrene 340 323.17542 16.8246 phencyclidine 136 250.02171 -114.02171 phendimetrazine 123 123 4.1336534E-10 phenelzine 281 240.45752 40.542477 phenethyl acetate 238.5 229.15161 9.3483868 phenethyl alcohol 218.2 238.20169 -20.001698 phenethylamine 194.75 202.63969 -7.8896909 phenethyl propionate 238 243.75018 -5.750186 phenmetrazine 104 104 -1.0956569E-11 phenol 181.8 182.42581 -0.62581247 phenothiazine 371 366.44937 4.5506225 phenothiol 165 165.94482 -0.94482404 phenoxyethanol 245 261.16473 -16.164722 phentermine 205 205 1.7075763E-10 phenylacetaldehyde 195 194.83395 0.16604088 phenyl acetate 195.5 199.24733 -3.7473364 phenylacetic acid 265.5 273.85165 -8.3516407 phenylacetone 215 211.84079 3.1592083 phenyl acetylsalicylate 399 404.55344 -5.5534468 D-phenylalanine 307.5 330.49677 -22.996777 m-phenylenebis(methylamine) 273 280.59323 -7.5932255 p-phenylenediamine 267 293.52063 -26.520632 5-phenyl-1H-pyrazole 291.5 263.06049 28.43952 o-phenylphenol 282 295.26996 -13.26997 3-phenylpropanol 241 250.84135 -9.8413525 3-phenylpropionitrile 261 261.29965 -0.29966164 phenylpropyl ether 189.89999 178.38602 11.513981 2-phenylpyrazole 251 238.69572 12.304274 3-phenylpyridazine 384 380.80438 3.1956215 2-phenylpyridine 269 277.89252 -8.892519 3-phenylpyridine 272 276.00241 -4.0024242 phenyl salicylate 342 344.57596 -2.5759492 phenylsilane 120 95.099106 24.900894 phenyl sulfide 296 291.38272 4.6172924 phosdiphen 447 470.67691 -23.676912 phosgene 8.3000002 8.3000002 3.8546943E-12 phosphine -87.699997 -72.965546 -14.734453 phosphorus pentachloride 490 490 -7.0428996E-11 phosphorus pentasulfide 514 513.55798 0.44204655 phosphorus sesquioxide 408 408 3.2684966E-11 phosphorus trichloride 76.099998 49.153542 26.946457 phosphorus trioxide 173.10001 196.39679 -23.296783 phosphoryl bromide 192 168.00401 23.995981 phosphoryl chloride 105.8 80.926987 24.873009 phthalic acid, heptyl undecy433.89999 416.30069 17.599306 phthalic anhydride 295 313.18494 -18.18494 phthalide 290 296.71323 -6.7132173 phytol 335 370.65799 -35.65799 picene 519 510.90714 8.0928564 pimagedine 261 261 1.5131718E-10 alpha-pinene 155.5 172.12737 -16.627371 beta-pinene 166 172.12737 -6.1273704 piperalin 428 395.83609 32.163898 piperazine 145.5 119.52336 25.976641 piperidine 106 112.88446 -6.8844595 4-piperidinone 175 179.87733 -4.8773413 piperitone 232.5 211.34622 21.153782 piroheptine 434.5 443.06421 -8.5642033 plasmocid 448 459.39938 -11.399384 potassium chloride 1420 1419.7469 0.25309011 potassium hydroxide 1327 1327 2.0145308E-10 potassium nitrate 400 400 1.5666046E-10 potassium thiocyanate 500 500 7.7875484E-11 pramiracetam 461 439.69781 21.302198 pretilachlor 442 432.45236 9.5476255 primaquine 451 459.54843 -8.5484409 prochloraz 489 479.49908 9.5009298 prodipine 378 363.80838 14.191607 proheptazine 356 378.78177 -22.781776 prolintane 300 288.10001 11.900007 promazine 413 394.20963 18.790367 promethazine 191 179.28113 11.718874 promoxolane 247 232.61932 14.380684 pronamide 341 341 -4.1154635E-11 propachlor 290 314.27197 -24.271965 propane 42.099998 8.2065039 33.893497 1,3-propanediol 214.39999 209.54309 4.8569107 1,3-propanedithiol 169 145.20398 23.796015 1-propanethiol 67.800003 77.823013 -10.023015 2-propanethiol 52.599998 77.823013 -25.223015 propanidid 459 447.52377 11.476214 propanil 370 364.16757 5.8324194 1-propanol 97.199997 97.199997 4.430234E-10 2-propanol 82.300003 82.400002 -0.1 propargyl alcohol 113.6 86.595085 27.004919 propenal 53 54.286125 -1.2861267 propene -47.599998 -47.599998 3.6129677E-10 beta-propiolactone 162 179.49628 -17.496279 propiomazine 240 264.31174 -24.311745 propionamide 213 213 3.7107384E-10 propionic acid 141.10001 141.10001 4.0651571E-10 propionitrile 97.099998 73.360435 23.739565 propiram 410 428.50305 -18.503038 propofol 250 245.23056 4.7694354 1-propoxy-2-propanol 150 144.24271 5.7572899 propyl acetate 101.5 98.125168 3.3748329 n-propylamine 48 57.917301 -9.9173012 n-propylbenzene 159.2 161.74307 -2.5430725 propylene carbonate 242 223.08212 18.917873 propylene glycol 188 188 4.665992E-10 propylene glycol butyl ether171.5 167.53725 3.9627595 propylene glycol diacetate 190.5 192.86533 -2.3653195 propylene glycol phenyl ethe242.7 240.3096 2.3903921 propylene glycol stearate 448 405.22046 42.779533 R-(+)-propylene oxide 35 45.422211 -10.422211 S-(-)-propylene oxide 35 45.422211 -10.422211 propyl formate 81 85.495842 -4.4958425 propylhexedrine 205 211.60957 -6.6095662 1-Propyl-2-pyrrolidinone 227 188.80238 38.197613 2-propyn-1-amine 83 59.731937 23.268064 propyne -23.200001 -23.200001 3.1515768E-10 prostacyclin 530 526.49353 3.5064616 prosulfocarb 353 333.3418 19.658197 prothipendyl 430 419.48608 10.513928 pulegone 224 222.71623 1.2837663 putrescine 159 173.70526 -14.705259 pyrazine 115.5 116.74359 -1.2435927 pyrazole 187 178.03198 8.9680109 pyrazolidine 138 115.34966 22.650335 pyrene 404 384.33499 19.664993 pyridate 545 564.51331 -19.513277 pyridazine 222 218.69119 3.308804 pyridine 115 121.21563 -6.2156301 2-pyridinecarbonitrile 213.5 210.13972 3.3602693 pyrimidine 123.5 127.11243 -3.6124315 pyrithyldione 330 325.7529 4.2471156 pyrocatechol 245 249.9041 -4.9041023 pyrogallol 309 317.38239 -8.3823919 2-pyrone 207 201.16571 5.8342924 4-pyrone 212.5 233.30901 -20.809006 pyrovalerone 362 341.77832 20.221666 pyrrole 129.7 145.62915 -15.929148 pyrrole-2-carboxylic acid 340 336.65305 3.3469574 pyrrolidine 87.5 89.691193 -2.1911893 2-pyrrolidone 245 231.3338 13.666195 1-pyrroline 88 97.412758 -9.4127569 2-pyrroline 120 117.80989 2.1901097 3-pyrroline 90.5 83.005081 7.4949169 pyruvic acid 165 150.40062 14.599375 quinaldine 246.5 258.86475 -12.364736 quinazoline 243 247.71278 -4.7127876 quinoline 237.7 235.42659 2.2734175 quinoxaline 221 239.52281 -18.522808 quizalofop-ethyl 504 510.65521 -6.6551971 radium 1737 1737 6.002665E-11 radon -61.849998 -61.383198 -0.46680409 raspberry ketone 292 277.41904 14.580975 resorcinol 280 288.24951 -8.2495155 retene 390 373.66028 16.339735 rhodinol 225 227.88881 -2.8888164 rubidium chloride 1390 1389.7469 0.25309011 sabinene 163.5 186.34976 -22.849764 safrole 233 251.59875 -18.598753 salicylaldehyde 196.5 231.15227 -34.652275 salicylic acid 373 305.30569 67.694298 salvinorin A 564 561.10852 2.8914988 sarin 147 147 4.5639581E-10 sarracine 458 458 -4.7725734E-10 SC-0224 110 110.43651 -0.43650913 selegiline 92.5 74.074989 18.425013 selenium 685 685 5.8207661E-11 selenium disulfide -112 -112 -9.9618092E-11 serinol 277 271.77008 5.2299142 silane -112 -76.826332 -35.173668 silicon dioxide 2230 2230 -2.401066E-10 silver 2162 2162 6.002665E-11 silver chloride 1547 1547 5.2523319E-11 silver fluoride 1150 1150 4.7066351E-11 skatole 265 269.31262 -4.3126101 sodium acetate 881.40002 881.40002 -7.2873263E-11 sodium amide 400 400 2.0691004E-10 sodium bicarbonate 851 851 -2.660272E-11 sodium carbonate 1633 1632.0745 0.92551476 sodium dichromate 400 401.20041 -1.2004001 sodium laurate 140 139.14708 0.85292536 sodium nitrate 380 376.90961 3.0903993 sodium oxide 1950 1950 -1.3073986E-10 sodium perborate 140 140.68961 -0.68959922 sodium sorbate 233 235.01436 -2.0143557 sodium sulfate 1429 1429 -4.8430593E-11 Solvent Orange 2 465 448.22122 16.778784 sorbic acid 228 232.14151 -4.1415148 sotolon 184 221.49611 -37.496105 sparteine 325 369.46536 -44.465359 spermine 150 201.95374 -51.953732 spiropentane 39 70.895233 -31.895231 squalane 470 434.02414 35.975853 squalene 429 435.59698 -6.5969801 stannous chloride 623 623 -4.4337867E-12 stannous fluoride 850 850 3.9335646E-11 stearamine 346.79999 361.43732 -14.637325 stearic acid 383 352.72745 30.272537 trans-stilbene 306.5 288.1192 18.380802 Stoddard solvent 195 180.69658 14.303414 styrene 145 143.149 1.850997 succinic anhydride 261 227.78253 33.217468 succinimide 287.5 278.89291 8.6070881 sucrose 697 700.84247 -3.8424625 Sudan II 478 461.71683 16.283167 sulfanilamide 400.5 382.18256 18.317444 sulfolane 285 298.85452 -13.854531 sulfonmethane 300 300 3.7135806E-10 sulforaphane 368 368 2.8649083E-11 sulfur dioxide -10 -10 -1.7442048E-11 sulfur hexafluoride -50.799999 -52.127415 1.3274155 sulfuric acid 337 337 -5.2978066E-11 sulfur mustard 217 197.91623 19.083776 sulfur trioxide 45 45 -2.295053E-12 sulfuryl fluroide -55 -55 3.3274716E-11 tamsulosin 596 611.6731 -15.673082 tantalum carbide 4780 4780 -4.5474735E-10 tantalum(V) chloride 239.39999 239.39999 -7.1736395E-11 tantalum(V) fluoride 229.5 229.5 1.3619683E-10 TCA 196.5 170.24065 26.259357 teflurane 8 24.499859 -16.499859 terodiline 391 388.48727 2.5127134 cis-terpin 258 234.26967 23.730335 alpha-terpineol 217.5 203.41159 14.088416 beta-terpineol 210 203.41159 6.5884161 terpinolene 187 172.12737 14.872629 2-tert-butylphenol 223 222.93353 0.066473633 4-tert-butylphenol 237 244.33002 -7.3300128 tetraborane 19 19 2.3662494E-10 1,2,3,4-tetrachlorobenzene 254 246.0251 7.9748993 1,2,3,5-tetrachlorobenzene 246 245.1931 0.80689508 1,2,4,5-tetrachlorobenzene 244.5 245.1931 -0.69310492 1,1,2,2-tetrachloroethane 138 140.56427 -2.5642745 tetrachloroethylene 121.3 143.46783 -22.167841 tetrachlorosilane 57.599998 85.999123 -28.399122 tetracosane 324 374.26849 -50.268505 tetradecane 253.5 234.81534 18.684654 1-tetradecene 233 236.08958 -3.0895898 tetraethylene glycol 327.29999 314.42789 12.872121 tetraethylene glycol diethyl301 285.49353 15.506458 tetraethylene glycol dimethy275 269.88666 5.1133442 tetraethylenepentamine 341.5 344.39694 -2.8969557 tetraethyllead 84.5 62.828762 21.671238 tetraethyl orthosilicate 167.5 167.5 2.5443114E-10 1,1,1,2-tetrafluoroethane -26 -41.50222 15.502219 1,3,3,3-Tetrafluoropropene -19 -8.8692799 -10.13072 2,3,3,3-tetrafluoro-1-propen-30 -8.8692799 -21.13072 trans-1,3,3,3-tetrafluoro-1--19 -8.8692799 -10.13072 tetrahydrofuran 65 67.798531 -2.7985306 tetrahydronaphthalene 207 198.3943 8.6056986 tetrahydropyran 88 87.046135 0.95386821 tetrahydrothiophene 119 121.94593 -2.9459319 tetralin 207 198.3943 8.6056986 tetralin-5-ol 267 242.5118 24.488199 2,2,5,5-tetramethylhexane 139 136.07103 2.9289715 2,2,7,7-tetramethyloctane 185 179.07896 5.9210329 tetramethylsilane 26.6 -6.5692587 33.169258 1,1,3,3-tetramethylurea 177 155.13828 21.861725 tetranitromethane 126 126 7.6695983E-11 thianaphthene 221.5 227.95755 -6.4575553 thiazole 117.5 125.922 -8.4220009 thietane 94.5 97.893608 -3.393611 thiirane 56 72.982239 -16.982239 thimerosal 356.70001 356.70001 2.4641622E-10 thiobencarb 351 339.59586 11.40414 thioctic acid 362 385.5636 -23.563589 thiodiglycol 282 274.26239 7.7376165 thiomorpholine 166.87 151.77811 15.091899 thiophene 84 96.224693 -12.22469 thiophenol 169 175.49715 -6.4971495 thiophosphoryl chloride 125 118.77005 6.2299466 thiopropazate 584 579.8869 4.1130924 thiram 285 260.61877 24.381227 L-Threo-B-hydroxyleucine 319 327.01425 -8.0142374 thujone 201 200.67923 0.32077041 thymol 232.5 243.0645 -10.564492 tilidine 96 96 -2.0723689E-10 tin 2602 2602 5.4114935E-11 tin dioxide 1850 1850 3.2741809E-11 tiocarbazil 373 382.67844 -9.6784391 titanium carbide 4820 4820 -3.9108272E-10 titanium chloride 960 960 4.9567461E-11 titanium isopropoxide 232 234.1859 -2.185895 titanium tetrachloride 136.39999 136.39999 -1.6538593E-10 tofenacin 353 350.89761 2.1023774 p-tolualdehyde 204.5 191.09978 13.400215 toluene 111 125.3605 -14.3605 toluene 2,4-diisocyanate 251 248.35577 2.6442206 o-toluic acid 258.5 241.19547 17.304541 p-toluic acid 274.5 265.04013 9.4598541 p-toluidine 200.5 216.35475 -15.854745 p-tolunitrile 217.5 208.74791 8.7520876 transfluthrin 354 339.51202 14.487972 tremetone 338 328.18442 9.8155756 triacetin 259 275.99069 -16.990683 triacontanyl palmitate 645 683.41626 -38.416252 triacontyl acetate 436 461.2355 -25.235519 triallate 117 117 -2.1742608E-10 triaziflam 540 529.22241 10.777588 1,3,5-triazine 114 129.10771 -15.107705 1,2,3-triazole 208 211.77876 -3.7787664 1,2,4-triazole 260 233.00298 26.997025 tribromoethane 153 181.30138 -28.301369 tribromoethanol 199 223.8176 -24.817602 2,4,6-tribromo-m-cresol 281 284.72043 -3.7204351 tributyl citrate 390 371.67276 18.32723 tributyl phosphate 289 287.05603 1.9439632 tributylphosphine 240 240 -1.2414603E-10 tricamba 353 358.45251 -5.4525127 tricaprylin 233 413.75522 -180.75523 trichlorfon 269 252.70578 16.294224 trichloroacetic acid 196 170.24065 25.759357 2,4,6-trichloroaniline 262 241.53632 20.463688 2,4,6-trichloroanisole 246 248.3822 -2.3822052 1,2,3-trichlorobenzene 218.5 213.76872 4.7312746 1,2,4-trichlorobenzene 214.39999 213.31923 1.0807747 1,3,5-trichlorobenzene 208 212.86972 -4.8697252 1,1,1-trichloroethane 74 103.05374 -29.05374 2,2,2-trichloroethanol 153 134.3801 18.619909 trichloroethylene 87.199997 107.1618 -19.961807 trichlorofluoromethane 23.77 23.77 -1.442757E-11 2,4,6-trichlorophenol 246 243.1761 2.8238978 2,3,5-trichloropyridine 219 213.22551 5.7744956 2,4,6-trichloropyrimidine 212.5 215.71936 -3.2193546 trichlorosilane 32 47.09951 -15.099509 1,1,2-trichlorotriflouroetha47.5 79.035477 -31.535475 tricresyl phosphate 476 475.14868 0.85131741 tridecane 234 217.40564 16.594353 triethanolamine 335.39999 330.3342 5.0657983 triethylaluminium 129 113.27733 15.722673 triethylamine 88.800003 91.176064 -2.3760607 triethylborane 95 95 1.7715251E-10 triethyl citrate 294 299.09409 -5.0940924 triethylene glycol 288 275.05994 12.940079 triethylene glycol bis(2-eth387.79999 416.30069 -28.500692 triethylene glycol dibenzoat443 455.77078 -12.770772 triethylene glycol dimethacr155 152.68463 2.315367 triethylene glycol dimethyl 216 212.55946 3.4405324 triethylene glycol ethyl eth255.8 242.74811 13.051896 triethyl phosphate 215.5 202.55582 12.944189 triethylsilanol 99 74.874992 24.125004 triflic acid 162 137.01797 24.982027 trifloxystrobin 312 310.30289 1.6971073 trifluoperazine 506 520.97644 -14.976419 trifluoroacetic acid 72.400002 57.877285 14.522715 2,2,2-trifluoroethanol 73.599998 73.599998 3.1430147E-10 trifluoromethylbenzene 102.1 111.35243 -9.2524338 triisopropanolamine 305 316.61951 -11.619498 trimethadione 79 79 -7.8867401E-10 N-(3-(Trimethoxysilyl)propyl240 240 1.8872015E-11 trimethylaluminium 130 130 9.1404218E-11 trimethylamine 5 36.320572 -31.320572 trimethylarsine 52 50.742176 1.2578224 1,2,3-trimethylbenzene 176.10001 160.91747 15.182528 1,2,4-trimethylbenzene 169.3 163.11194 6.1880617 (1,7,7-trimethylbicyclo(2.2.318.32999 338.16678 -19.836775 trimethylborane -20.200001 -17.251007 -2.948992 trimethylcyclododeca-5,9-die289.5 262.44818 27.051815 alpha,3,3-trimethyl-1-cycloh228.5 233.58437 -5.0843687 1-(2,4,4-trimethyl-2-cyclohe260 270.6918 -10.691798 2,3,4-trimethylheptane 162 142.88908 19.110918 2,3,4-trimethylhexane 138.5 121.41392 17.086086 3,5,5-trimethylhexyl acetate193 207.16914 -14.169151 2,3,3-trimethylindan-1-one 260 260 5.5024429E-11 trimethylolpropane 289 287.20035 1.7996398 2,3,4-trimethylpentane 113.5 99.079697 14.420305 2,2,4-trimethyl-1,3-pentaned232 211.39972 20.600277 2,2,4-trimethyl-1,3-pentaned280 290.40018 -10.400162 2,2,4-trimethylpentanol 158 171.15085 -13.150848 1,1,3-trimethyl-3-phenylinda308.5 288.53778 19.962215 trimethyl phosphate 197 150.63962 46.360386 trimethylsilanol 99 99 1.5174351E-10 trimipramine 412 408.66431 3.3356941 trimyristin 704 622.67444 81.325546 trinactin 910 893.45532 16.544703 trioctyl trimellitate 424.79999 442.23557 -17.43557 triphenylene 438 427.38739 10.612609 triphenylmethane 359 377.23279 -18.232788 triphenyl phosphine oxide 360 369.95493 -9.9549189 tripropylamine 156.5 145.1725 11.327501 trisilane 53 53 1.5862156E-10 tropane 168 178.95795 -10.957949 tropinone 217 244.75972 -27.759716 tuamnoheptane 142.10001 149.4306 -7.3306065 tungsten 5828 5828 -2.5465852E-11 tungsten carbide 6000 6000.5039 -0.50383997 tungsten hexachloride 346.70001 314.05182 32.648174 tungsten hexafluoride 17.1 32.617619 -15.517617 tungsten trioxide 1700 1700 3.4788172E-11 tybamate 441 439.90952 1.0904785 tymazoline 413 402.08005 10.919944 tyramine 275 272.30682 2.6931674 L-tyrosine 385 396.09482 -11.094832 m-Tyrosine 387 396.09482 -9.0948324 tyrosol 357 311.88678 45.113228 ubenimex 605 596.98578 8.0142374 ujothion 472 472 -1.5518253E-11 ulipristal 638.5 665.90613 -27.406105 umespirone 700 708.75696 -8.7569447 undecanal 223 226.67053 -3.670531 undecane 195 180.69658 14.303414 1-undecanol 243 241.72592 1.2740815 2-undecanol 230 238.63246 -8.6324673 2-undecanone 231.5 225.18097 6.3190284 10-undecenal 235 228.15784 6.8421574 undecylenic acid 275 281.45541 -6.4554019 urethane 183 162.53755 20.462444 urushiol 462 457.41574 4.5842619 delta-valerolactam 256 254.02715 1.9728588 delta-valerolactone 227 221.42389 5.5761051 gamma-valerolactone 207.5 200.95335 6.5466394 valproic acid 220 260.51587 -40.515854 valpromide 275 292.43472 -17.434727 Vancide TH 206 241.94682 -35.946819 vanilla cresol 244 250.33838 -6.3383727 vanillic acid 353 351.27658 1.7234156 vanillin 285 277.33621 7.6637769 vanillyl alcohol 293 303.12875 -10.128738 vanitiolide 411 418.83304 -7.833034 d-verbenone 227.5 219.28085 8.2191477 vernolate 150 138.44115 11.558851 viminol 162.5 162.5 -3.5163339E-10 vinyl acetate 72.5 60.744484 11.755516 vinyl chloride -13 -13 1.845315E-10 vinylene carbonate 162 158.00034 3.9996631 vitamin E [a-tocopherol] 210 210 -1.0723227E-09 VX 300 310.58829 -10.58828 water 100 100 4.98801E-12 xanthene 311 318.22665 -7.226655 xenon -108.1 -108.0995 -0.00049999997 xenon -108.099 -108.0995 0.00050000008 xylazine 334 347.90683 -13.906828 m-xylene 139.10001 141.29901 -2.199007 o-xylene 144.5 145.67696 -1.176952 p-xylene 138.3 141.29901 -2.999007 xylitol 495 473.2825 21.717503 zinc 907 907 5.5820237E-11 zirconium 4409 4409 -1.4551915E-11 zirconium dioxide 4300 4300 1.0004442E-11 zotepine 478 489.66736 -11.667346 zoxazolamine 317 317 1.0862777E-10 2-methyl-1,3-dioxolane 81.5 75.536919 5.9630818 geranyl isovalerate 279 282.02573 -3.0257113 ____________________________________________________________________ Molecular weight range used in building the models: 2.01588 - 1451200 All atom types were considered... No included variables in the analysis. Probability cut-off: 0.05 Transformation Index: 1 Property Index: 1 Parms:-269 ; 6000 ; 2.01588 ; 1451200 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 10:15:56 AM 5/16/2022 ;