_____________________________________________________________________________ Model of Lit_boiling_point__C_ _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 1850 470519723.83161 F=1654.25217 Mean 1 141253439.41297 rsquare=0.99737 Total (corrected) 1849 329266284.41863 s=23.98787 Regression 345 328400855.68733951886.53822 Residual 1504 865428.7313 575.41804 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = -83.32563 4.72905 17.62 0 Number of H atoms -2.002328 0.301517 6.64084 4.08791E-11 Number of N atoms 53.28298 2.80341 19.0065 0 Number of C atoms 17.97983 0.683964 26.2877 0 Number of O atoms 38.58064 1.04362 36.9681 0 Number of S atoms 59.41446 2.15847 27.5261 0 Number of O- atoms 79.71951 2.25318 35.3809 0 Number of F atoms -7.300988 0.864731 8.44307 6.15483E-17 Number of Sb atoms 696.2919 12.2535 56.8241 0 Number of Sb--- atoms 1670.326 24.4496 68.3172 0 Number of Cl- atoms830.0483 61.8878 13.4121 3.27883E-39 Number of Bi+++ atoms 1647.326 24.4496 67.3764 0 Number of Sn atoms 951.9323 24.4397 38.9503 0 Number of Cd-- atoms 850.3256 24.4496 34.7787 0 Number of F- atoms 328.1662 26.3678 12.4457 3.31983E-34 Number of Ca atoms 2894.745 24.4242 118.52 0 Number of Cr atoms -629.5023 25.6368 24.5546 0 Number of Co++ atoms 3010.326 24.4496 123.124 0 Number of Co atoms 1061.015 24.4274 43.4354 0 Number of Cu++ atoms 2645.326 24.4496 108.195 0 Number of Fe atoms 3458.745 24.4242 141.612 0 Number of Hf atoms 5406.165 24.4433 221.172 0 Number of In+++ atoms 2155.326 24.4496 88.1539 0 Number of Fe++ atoms 2945.326 24.4496 120.465 0 Number of Pb atoms 1390.928 24.4413 56.9089 0 Number of Pb+ atoms1581.5 44.6407 35.4273 0 Number of Li+ atoms1421.385 16.9599 83.8084 0 Number of N- atoms -107.255 24.4242 4.39135 0.0000119021 Number of Li atoms 1167.167 24.7758 47.1092 0 Number of S-- atoms-1387.445 40.8346 33.9771 0 Number of Mn++ atoms 2144.326 24.4496 87.704 0 Number of Mo atoms 1122.584 24.5069 45.8068 0 Number of K+ atoms 2244.88 73.6221 30.492 0 Number of Ni++ atoms 2996.326 24.4496 122.551 0 Number of Ra-- atoms 1820.326 24.4496 74.4522 0 Number of Se-- atoms 768.3256 24.4496 31.4249 0 Number of Ag+++ atoms 2245.326 24.4496 91.8349 0 Number of Ag atoms 1240.627 24.4301 50.7826 0 Number of O-- atoms643.3375 51.2158 12.5613 8.68549E-35 Number of Ta atoms 349.3306 24.6574 14.1674 2.4803E-43 Number of Sn+++ atoms 2685.326 24.4496 109.831 0 Number of W atoms 158.8738 1.01784 156.089 0 Number of Zn++ atoms 990.3256 24.4496 40.5048 0 Number of Zr+++ atoms 4492.326 24.4496 183.738 0 Number of W 5752.452 24.4358 235.411 0 Number of O-Al(=O) pairs 1472.292 8.8442 166.47 0 Number of Fe(Cl)(Cl)(Cl) -3166.385 34.2099 92.5576 0 Number of Al!-Al! pairs 867.4419 8.14986 106.436 0 Number of Al#Sb pairs 1854.034 27.0012 68.6649 0 Number of Pb*Pb* pairs -603.8475 12.2395 49.3359 0 Number of O-Sn pairs -1030.995 27.5135 37.4723 0 Number of W(=O)(=O)(=O) 1508.71 24.507 61.5625 0 Number of C(H)(H)(CH3)-Pb pairs -344.1591 8.57519 40.1343 0 Number of Ca++ 1567.326 24.4496 64.1044 0 Number of C(H)(H)-N+(CH3)(CH3) pairs 293.98 36.8804 7.97117 2.72551E-15 Number of Sn(=O)(=O) 904.2321 34.0244 26.576 0 Number of B(OH)(OH)*O* pairs -590.4662 35.4564 16.6533 0 Number of Ti(Cl)(Cl)(Cl) 936.3602 24.5595 38.1262 0 Square_root_of_Number of consecutive carbons 30.09549 4.95518 6.07354 0.00000000151501 Number of C(H)-C(=O)(OH) pairs 57.57149 6.72442 8.56156 2.30402E-17 Number of Cl atoms 35.65514 1.5288 23.3223 0 Number of C(H)(H)-O pairs -2.839808 1.12919 2.51492 0.0119902 Number of C(H)(H)-C(=O)(OH) pairs 61.86343 7.04002 8.78739 3.42305E-18 Number of C(H)(H)-N(H) pairs 21.6298 5.27714 4.09878 0.0000433314 Number of C(=O)(CH3)-N(H) pairs 95.91196 39.9251 2.40229 0.0163907 Number of C(=O)-N(H) pairs 71.44575 11.6237 6.14655 0.000000000967587 Number of Br atoms 67.46647 5.09845 13.2327 2.93816E-38 Number of C!-C! pairs 71.63548 25.5202 2.80702 0.00505271 Number of C(=O)!-N(H)! pairs 64.91664 6.91554 9.38706 1.74693E-20 Number of C!-N(H)! pairs 39.37205 14.4028 2.73364 0.00632348 Number of C(H)*C(OH)* pairs 35.22136 3.53871 9.95315 9.03087E-23 Number of I atoms 87.15903 4.87624 17.8742 0 Number of C(=O)-C(CH3) pairs -63.54241 18.5309 3.42899 0.000619117 Number of Al(Br)(Br)(Br) 148.9262 28.2146 5.27834 0.000000145705 Number of C(H)*C(NH2)* pairs 25.00605 2.02144 12.3704 7.90736E-34 Number of C*-C(=O)(OH) pairs 40.31692 6.48909 6.21303 0.00000000064049 Number of C(H)(H)-C(H)(H)(NH2) pairs 16.13323 3.94476 4.08978 0.0000450303 Number of C(H)(H)-C(H)(H)(OH) pairs 72.95755 5.24286 13.9156 6.13488E-42 Number of C(H)(H)-C(=O)(NH2) pairs -139.7596 37.3638 3.7405 0.000189249 Number of P atoms 36.51969 8.03808 4.54334 0.000005895 Number of P(=O)-S pairs 2150.566 524.239 4.10226 0.0000426893 Number of H(F)_salt134.9284 10.2548 13.1576 7.3048E-38 Number of N(=O)-O pairs -85.62099 10.893 7.86015 6.46123E-15 Number of C(H)!-N(H)! pairs 240.4775 36.4023 6.60611 0.000000000051432 Number of C(H)!-C(H)(H)(OH) pairs 40.88358 7.49621 5.4539 0.0000000559069 Number of Ar atoms -102.5224 24.4496 4.19322 0.0000288025 Number of O-As(=O) pairs 216.2919 12.2535 17.6515 0 Number of C*-C(CH3)(CH3)! pairs -373.5649 109.236 3.41979 0.000640303 Number of Cl- -2214.88 65.3404 33.8976 0 Number of C(H)-C(H) pairs -87.2289 22.0661 3.95308 0.0000800563 Number of C(H)(CH3)-N(CH3) pairs -382.9499 42.1185 9.0922 2.43329E-19 Number of B(OH)(OH)(OH) 267.1182 24.4623 10.9196 6.05741E-27 Number of C(=O)-C(CH3)(CH3)(CH3) pairs -227.6679 24.7474 9.19967 9.39783E-20 Number of C(H)(OH)-C(H)(H)(OH) pairs 74.4419 8.78367 8.47503 4.72754E-17 Number of Ca++(F) 1959.993 57.9957 33.7955 0 Number of Cr(=O)(=O)(OH)(OH) 814.4772 35.5816 22.8904 0 Number of Cr(=O)(=O)(=O) 847.0861 35.5571 23.8233 0 Number of C(#N)-C(#N) pairs -119.4596 24.2183 4.93261 0.000000884032 Number of C(H)-N+(H)(H)(H) pairs -252.8373 38.8731 6.50417 0.000000000100265 Number of C(H)(CH3)-N(CH3)(CH3) pairs -234.9327 14.6032 16.0877 0 Number of C(H)(H)(NO2)(NO2) -176.4272 24.4534 7.21485 7.84343E-13 Number of C(CH3)(CH3)!-N(H)! pairs -198.6607 24.05 8.26031 2.73458E-16 Number of C(H)(H)=C(H)(H) pairs -96.76708 24.0786 4.0188 0.0000608416 Number of C(H)(H)-O(NO2) pairs -63.65178 6.07078 10.4849 5.02187E-25 Number of C(=S)!-N(H)! pairs 98.98323 12.0747 8.19754 4.53309E-16 Number of C(F)(F)-C(F)(F) pairs 13.69839 3.69748 3.70479 0.000217786 Number of C!=C(NH2)! pairs -361.9079 44.507 8.13149 7.68708E-16 Number of C(F)(F)(Br)-O pairs -200.1563 25.1161 7.96923 2.76725E-15 Number of He atoms -185.6744 24.4496 7.59417 4.88629E-14 Number of H(H) -165.5487 24.4314 6.77607 1.65455E-11 Number of C(H)(H)!-S(=O)(=O)! pairs 68.60882 8.60239 7.97556 2.63356E-15 Number of C-C(=O) pairs -212.3056 14.5325 14.609 1.4013E-45 Number of C(CH3)!-C(H)(H) pairs -338.2462 22.9318 14.7501 0 Number of Kr atoms -70.08936 24.4496 2.86669 0.00419484 Number of O-Pb pairs 101.9506 17.463 5.8381 0.00000000622223 Number of Pb(Cl)(Cl) -428.9123 34.0756 12.5871 6.43088E-35 Number of C(H)-N(CH3)(CH3) pairs -189.641 24.3991 7.77246 1.26774E-14 Number of Hg++ atoms 440.0556 24.4496 17.9985 0 Number of C(H)(H)(H)(H) -122.555 24.0969 5.08593 0.000000402872 Number of C(NO2)!-O! pairs -180.1968 24.2087 7.44346 1.49512E-13 Number of O--P(=O)(OH)(OH) pairs -1900.514 75.4493 25.1893 0 Number of Ne atoms -162.7204 24.4496 6.65534 3.71293E-11 Number of N(#N) -219.0303 24.8507 8.81386 2.72943E-18 Number of N(=O)(#N)-150.301 24.8594 6.04605 0.00000000179141 Number of O(=O) -176.7977 24.4433 7.23297 6.88954E-13 Number of O(=O)(=O)-144.4163 24.5069 5.89288 0.00000000449948 Number of C(H)(CH3)!-N(H)! pairs -166.7446 24.0543 6.932 5.71174E-12 Number of P(Cl)(Cl)(Cl)(Cl)(Cl) 366.7813 25.4935 14.3872 1.4013E-44 Number of P*S* pairs 49.8368 4.98975 9.98783 6.48386E-23 Number of H(OH) -872.6266 75.3044 11.588 5.02643E-30 Number of S+ atoms -715.6484 123.171 5.81021 0.00000000733068 Number of Se!-Se! pairs -192.5806 13.6193 14.1403 3.50325E-43 Number of Ag(Cl) 354.0439 33.9619 10.4247 9.14811E-25 Number of Na+ 615.5322 33.5345 18.3552 0 Number of O--S(=O)(=O) pairs -86.83862 25.6535 3.38506 0.000726509 Number of Sn(H)(H)(Cl)(Cl) -312.9123 34.0756 9.18289 1.09097E-19 Number of S(=O)(=O)(OH)(OH) 212.5604 24.6765 8.61387 1.48731E-17 Number of C!-Ta! pairs 96.35929 20.6497 4.66638 0.00000328577 Number of C(NO2)(NO2)(NO2)(NO2) -349.2337 26.1829 13.3382 8.11485E-39 Number of C(H)!-N(CH3)(CH3) pairs -284.579 24.3232 11.6999 1.47946E-30 Number of C!-C(H)(OH) pairs -252.7684 34.8794 7.24693 6.23327E-13 Number of C(=O)-C(Cl)(Cl)(CH3) pairs -344.9192 40.5128 8.51382 3.42801E-17 Number of C(Cl)!-C(Cl)! pairs -37.98232 3.83815 9.896 1.55577E-22 Number of C(=O)!-O! pairs 61.71621 12.5434 4.92022 0.000000941121 Number of C(H)*C(H)* pairs 6.259702 0.950129 6.58827 5.78449E-11 Number of C(=O)!-C(H)(H)! pairs 46.97325 10.4133 4.51087 0.00000686201 Number of C(=O)(NH2)(CH3) 144.3425 24.0524 6.00116 0.0000000023518 Number of C(=O)-N pairs 19.52682 5.86483 3.32948 0.000887187 Number of C(=O)(CH3)-O pairs -14.53926 3.61879 4.01771 0.00006112 Number of C(H)#C(H) pairs -73.37173 24.107 3.04359 0.00237071 Number of N!-S! pairs 513.8709 143.409 3.58325 0.000348135 Number of C!-N! pairs -183.2653 19.5082 9.39428 1.63632E-20 Number of C(H)(H)-C(H)(OH)(CH3) pairs 24.77072 4.20304 5.89352 0.00000000448237 Number of C(H)(H)-S pairs 22.82589 6.94891 3.28481 0.00103956 Number of C(H)(H)-Si pairs 867.649 177.819 4.8794 0.00000115537 Number of C(H)(NH2)-C(H)(H)(OH) pairs 68.49559 10.7913 6.34732 0.000000000274929 Number of C(NH2)-N(H)(NH2) pairs 106.4253 18.2401 5.83469 0.00000000634823 Number of C(H)(H)-O(NH2) pairs 120.7084 24.6329 4.90029 0.00000104042 Number of C(H)(H)-P(=O)(OH)(OH) pairs 31.34308 9.04997 3.46333 0.000545678 Number of N+(H)(H)(H)(H) 668.7003 71.8153 9.31139 3.45876E-20 Number of C*-O! pairs -106.7685 28.9584 3.68696 0.000233499 Number of C*C(NO2)* pairs -46.84277 7.53045 6.22045 0.000000000611509 Number of N!-N(H)! pairs 120.8962 24.2684 4.98163 0.000000689281 Number of C(H)(Br)-C(H)(CH3)(CH3) pairs -151.7191 26.0607 5.82175 0.0000000068505 Number of C(=O)(NH2)-C(H)(H)(Br) pairs 134.8797 24.1581 5.58322 0.0000000271095 Number of C(CH3)(CH3)!-O! pairs -196.1806 68.062 2.88238 0.00399241 Number of C(=O)(=O)-102.7256 24.1153 4.25977 0.0000214923 Number of C(H)(F)(F)-N! pairs -140.2027 29.362 4.77498 0.0000019387 Number of C-N(H) pairs -11.98791 4.63196 2.58809 0.00972664 Number of C(H)(H)-C(NH2)(CH3)(CH3) pairs -1855.702 422.058 4.3968 0.0000116105 Number of C(H)-N pairs -226.8651 23.8616 9.50754 5.82836E-21 Number of C(H)!-N pairs 146.3045 21.9587 6.66273 3.53526E-11 Number of C(H)(OH)!-C(H)(OH)! pairs 123.9342 29.4854 4.20324 0.0000275667 Number of C(CH3)(CH3)-S pairs -244.3502 41.5042 5.88736 0.00000000464947 Number of C(CH3)(CH3)-C(H)(H)(OH) pairs 27.0927 10.7305 2.52482 0.0116587 Number of S(=O)(=O)(CH3)(CH3) 129.8448 24.1482 5.377 0.000000085353 Number of S(=O)(CH3)(CH3) 117.95 24.1218 4.88978 0.00000109682 Number of O(NO2)(NO2) -169.1435 25.3279 6.67816 3.19015E-11 Number of N(=O)(=O)(NO2) -155.8729 25.1467 6.19855 0.000000000700942 Number of N(=O)(NO2) -135.9822 25.0077 5.4376 0.0000000611786 Number of C(H)(H)(H)(CH3) -78.36243 24.0653 3.25624 0.0011494 Number of C(H)(H)(OH)-C(H)(H)(OH) pairs 132.427 24.0595 5.50416 0.0000000422762 Number of C(H)(H)(CH3)-N(CH3) pairs -85.78636 30.3525 2.82633 0.00475904 Number of F(F) -90.0724 24.4413 3.68525 0.000235056 Number of C(F)*C(OH)* pairs 135.1875 24.1201 5.60478 0.000000023992 Number of C*-C(OH) pairs -65.14178 12.1475 5.36257 0.0000000923497 Number of C(H)(=O)(NH2) 160.5936 24.0825 6.66847 0.000000000034028 Number of O(H)(OH) 161.3526 24.4318 6.60421 5.20797E-11 Number of C(=O)=C(H)(H) pairs -92.46059 24.073 3.84085 0.000126744 Number of Mg++ atoms 1691.88 55.8438 30.2966 0 Number of C(CH3)!-N(H)(CH3) pairs -150.8311 24.0703 6.26626 0.000000000458958 Number of C(OH)!-C(H)(H) pairs -160.4195 24.5267 6.54061 7.90673E-11 Number of C(H)(H)(OH)(OH) 158.2508 24.0849 6.57055 6.49878E-11 Number of C(CH3)!-N(H)! pairs 60.98523 17.5726 3.47047 0.00053147 Number of N(=O)-O(CH3) pairs -99.74936 24.1056 4.13801 0.0000366058 Number of C(H)(H)=C(CH3)(CH3) pairs -103.8007 24.0504 4.31596 0.000016731 Number of C(=O)(OH)-C(NH2)(CH3) pairs 157.1576 24.1096 6.51845 9.13654E-11 Number of C(H)(CH3)!-N(CH3)! pairs -158.7753 24.055 6.60052 5.33626E-11 Number of C-C(H)(H)(OH) pairs 36.67132 7.6203 4.81232 0.00000161296 Number of C(H)(H)=C(H)(CH3) pairs -68.42554 24.0571 2.8443 0.00449986 Number of C(=O)(NH2)-C(H)(H)(CH3) pairs 110.5762 24.0424 4.59922 0.00000452836 Number of Ta(Cl)(Cl)(Cl)(Cl)(Cl) -204.8807 34.8607 5.87713 0.00000000494038 Number of C!-Ti! pairs 42.97115 0.372582 115.333 0 Number of C(Cl)=C(Cl)(Cl) pairs -266.2792 39.3534 6.76635 1.76664E-11 Number of Si(H)(H)-Si(H)(H)(H) pairs 76.17213 12.233 6.22677 0.000000000587829 Number of O(H)(H) 149.2414 24.4112 6.11366 0.0000000011849 Number of S- atoms -217.1746 37.0576 5.86047 0.00000000545258 Number of C(=O)-O- pairs 266.1141 27.7482 9.59032 2.72207E-21 Number of consecutive carbons Squared -0.2242119 0.0372604 6.01744 0.00000000213121 Number of C!=C(CH3)! pairs -240.5616 30.3594 7.92379 3.94458E-15 Number of C(H)-C(=O)(NH2) pairs 68.50236 17.0204 4.02473 0.0000593421 Number of C(H)(H)(OH)-C(H)(NH2)(CH3) pairs 76.32266 17.0518 4.47592 0.00000807197 Number of O(CH3)-Si pairs -239.7966 71.9751 3.33166 0.000880296 Number of C(H)*C(NO2)* pairs 32.07835 15.0875 2.12615 0.033623 Number of C*-C(=O)(NH2) pairs 238.4482 86.2924 2.76326 0.00577941 Number of C(H)(CH3)=C(H)(CH3) pairs -43.08418 17.0382 2.52868 0.0115317 Number of C(H)(CH3)-C(H)(H)(OH) pairs 41.61848 10.8331 3.84179 0.000126264 Number of C(H)(H)(OH)-C(H)(H)(NH2) pairs 97.8389 24.0565 4.06704 0.000049614 Number of C(=O)(OH)-C(H)(H)(F) pairs 103.2457 24.0658 4.29014 0.0000187786 Number of N(H)(H)(NH2) 98.26898 24.8361 3.95671 0.0000788607 Number of C(H)(CH3)(CH3)(CH3) -47.91279 17.035 2.81261 0.00496604 Number of N-(H)(H) -320.2272 55.627 5.75668 0.0000000100216 Number of C(H)-O(NO2) pairs -121.9084 26.4669 4.60606 0.0000043836 Number of C(H)(H)-C(H)(Cl)(CH3) pairs -118.8632 24.7561 4.80136 0.00000170267 Number of C(H)(H)(OH)-C(H)(OH)(CH3) pairs 97.95213 24.0506 4.07275 0.000048422 Number of C(H)(H)!-Al(H)(CH3)(CH3)! pairs 26.89459 6.04833 4.44661 0.00000924174 Number of C(H)(CH3)!-C(CH3)(CH3)! pairs 84.85999 29.5689 2.8699 0.00415262 Number of C!-C(=O)(OH) pairs 34.1752 13.3759 2.55498 0.0106989 Number of As(=O)(OH)(OH)(OH) 97.96078 24.5912 3.98357 0.0000705206 Number of C(H)(H)-C(H)(OH) pairs 17.04806 5.67869 3.00211 0.00271708 Number of C(CH3)!-N! pairs 31.93332 12.5564 2.54318 0.0110656 Number of C(H)(NH2)-C(H)(NH2) pairs -65.38438 25.2289 2.59165 0.009627 Number of C*-C(H)(H)(OH) pairs 36.09087 10.8163 3.33673 0.000864509 Number of C(H)!-C(=O)(OH) pairs 92.15514 24.403 3.77638 0.00016415 Number of C(=O)(OH)-C(H)(H)(Cl) pairs 91.09312 24.083 3.78247 0.000160219 Number of C(=O)(CH3)-N pairs 44.41307 13.9807 3.17673 0.00151402 Number of I(I) 93.30758 26.0279 3.58491 0.000345941 Number of Na+ atoms79.46185 24.4627 3.24829 0.00118183 Number of Ti(Cl)(Cl)(Cl)(Cl) 77.10505 24.7853 3.11091 0.00189358 Number of W(Cl)(Cl)(Cl)(Cl)(Cl)(Cl) 57.22094 25.5262 2.24165 0.0251019 Number of C(H)(H)-C(F)(F)(F) pairs 31.51389 11.0271 2.85786 0.00431285 Number of C!=C! pairs 602.8918 219.12 2.75143 0.00599154 Number of C(OH)!-C(=O)(CH3) pairs -595.7274 238.023 2.50282 0.0124066 Number of C(H)-C(=O) pairs -24.53136 10.1936 2.40653 0.0162022 Number of C(H)!-O pairs -36.50811 9.54703 3.82403 0.00013564 Number of C(=O)!-C(CH3)(CH3)! pairs -32.37977 15.474 2.09253 0.0365269 Number of C(H)-S pairs -69.1319 26.129 2.6458 0.00821895 Number of N*N* pairs 69.64545 17.0352 4.08832 0.0000453121 Number of C(H)!=C(H)! pairs -7.74248 3.03172 2.55382 0.0107343 Number of C(H)(H)-P pairs 20.20093 8.30559 2.43221 0.0151014 Number of H atoms crossed with Number of O atoms -0.2458929 0.0403428 6.09509 0.00000000132786 Number of H atoms crossed with Number of O- atoms -39.64523 12.5618 3.156 0.00162523 Number of H atoms crossed with Number of Li+ atoms -238.2863 27.5215 8.65819 1.02457E-17 Number of H atoms crossed with Number of C(=O)(OH)-C(H)(NH2) pairs 4.73876 0.685442 6.91344 6.49023E-12 Number of H atoms crossed with Number of C(H)(H)-C(=O)(OH) pairs -1.646349 0.376926 4.36783 0.000013244 Number of H atoms crossed with Number of C(H)*C(OH)* pairs -1.966795 0.30998 6.34491 0.000000000279169 Number of H atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs -2.001935 0.288958 6.92811 5.86703E-12 Number of H atoms crossed with Number of C(H)-C(H) pairs 6.859601 1.79612 3.81912 0.000138348 Number of H atoms crossed with Number of C(=O)-C(H)(OH) pairs -17.5069 2.56622 6.82205 1.21193E-11 Number of H atoms crossed with Number of Na+ 109.9092 13.7733 7.97985 2.54648E-15 Number of H atoms crossed with Number of C(H)*C(H)* pairs -0.3065851 0.0571309 5.36636 0.0000000904569 Number of H atoms crossed with Number of N!-S! pairs -172.6345 44.998 3.8365 0.000128991 Number of H atoms crossed with Number of B atoms 2.895197 0.37693 7.68099 2.5421E-14 Number of H atoms crossed with Number of C(CH3)(CH3)!-O! pairs 9.722827 4.43253 2.19352 0.0283943 Number of H atoms crossed with Number of C(H)(H)-C(NH2)(CH3)(CH3) pairs 122.4796 29.4289 4.16189 0.0000330119 Number of H atoms crossed with Number of C(OH)*C(OH)* pairs 3.011818 0.623449 4.8309 0.00000147122 Number of H atoms crossed with Number of C!=C! pairs -23.65041 8.99061 2.63057 0.00859503 Number of H atoms crossed with Number of C(H)-C(=O) pairs 1.347058 0.629536 2.13977 0.0325043 Number of N atoms crossed with Number of S atoms -7.213213 1.16239 6.20553 0.000000000671159 Number of N atoms crossed with Number of O- atoms -425.9423 14.6867 29.0019 0 Number of N atoms crossed with Number of K+ atoms -1545.776 68.6636 22.5123 0 Number of N atoms crossed with Square_root_of_Number of consecutive carbons -3.776912 1.15093 3.28161 0.00105138 Number of N atoms crossed with Number of Cl atoms -3.961772 1.30834 3.02808 0.00249514 Number of N atoms crossed with Number of C(H)(H)-N(H) pairs -4.693709 1.21539 3.86189 0.000116386 Number of N atoms crossed with Number of C(=O)(CH3)-N(H) pairs -75.68548 19.8662 3.80976 0.000143645 Number of N atoms crossed with Number of C(H)(H)-C(=O)(NH2) pairs 220.4484 28.5316 7.72647 1.80034E-14 Number of N atoms crossed with Number of P(=O)-S pairs -745.7346 150.589 4.95213 0.000000800861 Number of N atoms crossed with Number of C(H)(CH3)-N(CH3) pairs 192.5636 30.1814 6.38021 0.000000000222927 Number of N atoms crossed with Number of C(=O)-S pairs 132.6043 26.2676 5.04821 0.000000489813 Number of N atoms crossed with Number of C(=O)!-O! pairs -47.52937 14.7748 3.21692 0.00131815 Number of N atoms crossed with Number of C(#N)-C(H)(H) pairs 30.62238 3.37776 9.06589 3.06659E-19 Number of C atoms crossed with Number of O- atoms 222.6052 22.2299 10.0138 5.05664E-23 Number of C atoms crossed with Number of Cl atoms -0.5491219 0.196465 2.79502 0.00524331 Number of C atoms crossed with Number of P(=O)-S pairs -163.6783 37.708 4.34067 0.0000149725 Number of C atoms crossed with Number of C(=O)-S pairs -25.9653 2.68474 9.67143 1.28364E-21 Number of C atoms crossed with Number of Na+ -285.3742 25.5775 11.1573 5.06628E-28 Number of C atoms crossed with Number of C(H)(H)-Si pairs -102.5515 17.8226 5.75403 0.0000000101775 Number of C atoms crossed with Number of C(=O)-O- pairs -166.7405 17.2234 9.68106 1.17355E-21 Number of C atoms crossed with Number of C!=C(CH3)! pairs 12.46967 2.23117 5.58884 0.0000000262603 Number of C atoms crossed with Number of O(CH3)-Si pairs 24.99384 8.29716 3.01234 0.00262763 Number of C atoms crossed with Number of C*-C(=O)(NH2) pairs -25.93484 10.9757 2.36293 0.018234 Number of O atoms crossed with Number of Cl atoms -4.352671 0.76609 5.68167 0.0000000154637 Number of O atoms crossed with Number of C(=O)(CH3)-N(H) pairs 40.74139 10.1818 4.0014 0.0000654518 Number of O atoms crossed with Number of C!-C! pairs 258.4498 61.2397 4.2203 0.0000255803 Number of O atoms crossed with Number of C(H)*C(H)* pairs -1.409113 0.267877 5.26029 0.000000160522 Number of O atoms crossed with Number of C(=O)-C(H)(H) pairs -4.777994 0.621448 7.68849 2.4018E-14 Number of O atoms crossed with Number of C(H)*C(NO2)* pairs -10.29965 2.90874 3.54093 0.000408598 Number of O atoms crossed with Number of N*N* pairs -29.94649 7.40033 4.04664 0.000054097 Number of S atoms crossed with Number of C(F)(F)-C(F)(F) pairs -13.93785 3.54945 3.92677 0.0000892543 Number of F atoms crossed with Number of Cl atoms -3.477212 1.39179 2.49838 0.0125626 Number of Cl- atoms crossed with Number of Cl- atoms 643.2773 45.53 14.1286 4.06377E-43 Square_root_of_Number of consecutive carbons crossed with Square_root_of_Number of consecutive carbons 4.038877 1.59166 2.53752 0.0112456 Square_root_of_Number of consecutive carbons crossed with Number of Br atoms -7.249231 2.63685 2.7492 0.0060322 Square_root_of_Number of consecutive carbons crossed with Number of C(H)!-N(H)! pairs -119.8485 22.2776 5.37979 0.0000000840616 Square_root_of_Number of consecutive carbons crossed with Number of C*-C(CH3)(CH3)! pairs 104.1682 33.0894 3.14808 0.00166969 Square_root_of_Number of consecutive carbons crossed with Number of C(=O)-C(H)(OH) pairs 176.1687 22.8695 7.70322 2.14804E-14 Square_root_of_Number of consecutive carbons crossed with Number of C!=N pairs -77.67427 5.42221 14.3252 3.22299E-44 Square_root_of_Number of consecutive carbons crossed with Number of C(=O)!-O! pairs -14.12768 5.37197 2.62989 0.00861217 Square_root_of_Number of consecutive carbons crossed with Number of C*-O! pairs 30.77702 9.14718 3.36465 0.000782084 Number of Cl atoms crossed with Number of C(H)(H)-O pairs 13.42686 3.34736 4.01119 0.0000628201 Number of Cl atoms crossed with Number of C(=O)-S pairs 51.50402 11.527 4.46811 0.00000836915 Number of Cl atoms crossed with Number of C!-N! pairs 144.7133 31.56 4.58535 0.00000483613 Number of Cl atoms crossed with Number of C*-O! pairs 76.24284 25.1789 3.02805 0.00249544 Number of C(H)(H)-O pairs crossed with Number of C(H)(H)-O pairs 0.1579107 0.054709 2.88638 0.0039423 Number of C(H)(H)-O pairs crossed with Number of C(=O)-C(CH3) pairs -8.786427 3.7827 2.32279 0.0202985 Number of C(H)(H)-O pairs crossed with Number of C(H)!=C(H)! pairs -45.8103 19.9753 2.29335 0.0219397 Number of C(=O)-N(H) pairs crossed with Number of C(H)*C(H)* pairs -31.36043 4.96103 6.32135 0.0000000003242 Number of C(=O)-N(H) pairs crossed with Number of C(=O)-C(H)(H) pairs -39.97948 14.2751 2.80064 0.00515318 Number of Br atoms crossed with Number of C(=O)!-C(H)(H)! pairs 47.88844 12.8498 3.72678 0.000199769 Number of C!-C! pairs crossed with Number of C(=O)!-O! pairs -463.8781 119.828 3.87121 0.000112057 Number of C!-N(H)! pairs crossed with Number of C(H)!-N(H)! pairs 82.39085 21.6137 3.81198 0.000142374 Number of C(H)*C(OH)* pairs crossed with Number of C(H)*C(NH2)* pairs -16.78421 4.44124 3.77917 0.000162339 Number of C(H)*C(OH)* pairs crossed with Number of C*-C(=O)(OH) pairs 38.55206 18.1915 2.11924 0.0342033 Number of C(H)*C(OH)* pairs crossed with Number of C(H)(H)-C(H)(H)(OH) pairs 28.19311 12.1915 2.31252 0.0208586 Number of C(H)*C(OH)* pairs crossed with Number of C(H)!-O pairs 92.9306 29.7677 3.12186 0.00182496 Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of C(=O)-C(H)(H) pairs 28.32521 10.333 2.74124 0.00617969 Number of P atoms crossed with Number of P atoms -8.251083 2.54616 3.24059 0.00121401 Number of C(H)!-N(H)! pairs crossed with Number of N!-N(H)! pairs -112.4181 27.9328 4.02459 0.0000593761 Number of C(H)!-N(H)! pairs crossed with Number of consecutive carbons Squared 1.818206 0.399061 4.55622 0.00000554879 Number of C*-C(CH3)(CH3)! pairs crossed with Number of C*-C(CH3)(CH3)! pairs -59.51549 22.5682 2.63714 0.00843089 Number of C(=O)-C(H)(OH) pairs crossed with Number of C*-C(=O) pairs -444.0095 60.6388 7.3222 3.6226E-13 Number of C(=O)-S pairs crossed with Number of C(H)*C(H)* pairs 74.48761 10.7349 6.93883 5.44927E-12 Number of C*C* pairs crossed with Number of C(H)*C(H)* pairs 1.469015 0.180703 8.12946 7.81227E-16 Number of C*C* pairs crossed with Number of N!-S! pairs 227.731 66.5236 3.42331 0.000632124 Number of C*C* pairs crossed with Number of C*-C(=O) pairs -18.74803 4.3989 4.26198 0.0000212821 Number of C*C* pairs crossed with Number of C(H)!=C(H)! pairs 8.10719 3.592 2.25701 0.0241237 Number of C(H)*C(H)* pairs crossed with Number of C(H)*C(NO2)* pairs -6.581863 3.35096 1.96417 0.0496599 Number of C(=O)!-C(H)(H)! pairs crossed with Number of C(=O)!-C(H)(H)! pairs -19.48954 6.32359 3.08204 0.00208622 Number of C(=O)!-C(H)(H)! pairs crossed with Number of C(CH3)(CH3)!-O! pairs -72.05175 29.8496 2.41383 0.0158825 Number of C(=O)!-C(H)(H)! pairs crossed with Number of C(H)!-C(=O)(OH) pairs -70.46839 34.5259 2.04103 0.0413894 Number of C(=O)(CH3)-O pairs crossed with Number of consecutive carbons Squared -0.06168803 0.0257524 2.39543 0.0167 Number of C(H)(H)-S pairs crossed with Number of consecutive carbons Squared -1.370571 0.635555 2.1565 0.0311736 Number of C(H)(OH)!-C(H)(OH)! pairs crossed with Number of C(H)(OH)!-C(H)(OH)! pairs -31.66647 9.98774 3.17053 0.00154652 Number of consecutive carbons Squared crossed with Number of C(H)(OH)-C(H)(OH) pairs 1.851094 0.619454 2.98827 0.00284261 Number of C(=O)-C(H)(H) pairs crossed with Number of C(H)(H)-C(H)(OH) pairs -54.6012 26.3337 2.07343 0.0382702 Number of C*-C(=O) pairs crossed with Number of C(H)!-O pairs -41.86135 19.4894 2.1479 0.0318511 ------------------------------------------------------------------ note: response variable: Lit_boiling_point__C_ Printout of response values, predicted values and residuals: observed predicted residual abrine 439.1 438.6902 0.4098612 abscisic acid 458.7 486.4655 -27.76545 aceanthrylene 405.7 397.4223 8.277745 acematacin 637 637.6689 -0.6689602 acenaphthene 279 263.2465 15.75348 acenaphthylene 280 286.283 -6.282944 acepromazine 497 484.8589 12.14112 acetal 102.2 116.5394 -14.33941 acetaldehyde 20.5 31.96415 -11.46414 acetaldoxime 114.5 77.65755 36.84246 acetamide 222 222 -1.016645E-10 4-acetamidobutyric acid 405 431.7838 -26.78381 acetamidoeugenol 402 406.4618 -4.461759 acetanilide 304.5 282.1046 22.39544 acetanisole 206 234.5486 -28.54861 acetic acid 117.9 69.56121 48.33879 acetic anhydride 139 108.0659 30.9341 acetoacetanilide 129 176.8552 -47.85516 acetol 145.5 95.0361 50.4639 acetone 56 57.93082 -1.930822 acetone cyanohydrin 133 120.4036 12.59639 acetonitrile 81.1 44.31103 36.78897 acetonylacetone 192 166.6537 25.34627 acetophenone 202 193.7839 8.216106 N-Acetylaspartic acid 425 433.0464 -8.046348 acetyl bromide 76 91.42687 -15.42688 4-acetylbutyric acid 275 248.1754 26.82462 acetyl chloride 50.9 64.4166 -13.51659 2-acetylcyclohexanone 225 238.313 -13.31301 acetylene -75 -75 -1.881517E-11 acetyl fluoride 20.8 26.91138 -6.111379 N-acetylglycine 405 392.5653 12.43472 1-acetylindole 262 271.5497 -9.549688 1-acetyl-3-methylpiperidine 239 192.0926 46.90744 2-acetylpyridine 190 213.6909 -23.69092 3-acetylpyridine 201 204.697 -3.696983 4-acetylpyridine 212 197.5075 14.49252 4-acetylpyridine 212 197.5075 14.49252 2-acetylthiophene 214 191.1969 22.80311 acibenzolar-S-methyl 267 267 8.793677E-11 acridine 346 333.8116 12.1884 acridine orange 469 433.1523 35.84765 acrolein 52.5 62.42726 -9.927263 acrylamide 170 175.4226 -5.422577 acrylic acid 140 157.5958 -17.59582 acrylonitrile 77.4 73.5737 3.826298 acryloyl chloride 75.2 94.33059 -19.13059 adipic acid 271 329.697 -58.69703 adipoin 226 194.1374 31.86256 adiponitrile 295 308.9674 -13.96743 alachlor 404 381.4212 22.57878 dl-alaninol 174 174.25 -0.25 alantolactone 275 345.6243 -70.62431 alcaftadine 556.247 556.247 2.750085E-10 aldioxa 478 504.6719 -26.67186 aldol 162 143.3319 18.66812 alizarin 430 472.0491 -42.04908 allene -34.2 24.8302 -59.0302 allicin 248 232.1971 15.8029 allyl acetate 103.5 108.2312 -4.731188 allyl alcohol 96.4 57.93082 38.46918 allylamine 53.4 65.56439 -12.16439 allylbenzene 156.5 179.7202 -23.2202 allyl bromide 71 77.7383 -6.738306 allyl chloride 45 56.83565 -11.83565 allyl cyanide 119 127.6927 -8.692695 allyl disulfide 163 206.5661 -43.56614 allyl ether 94 97.82947 -3.829466 allyl ethyl ether 66.5 82.21571 -15.71571 allyl hexanoate 190.5 193.3907 -2.890666 allyl iodide 103 109.9869 -6.986899 allyl isothiocyanate 152 139.7501 12.24987 allyl methacrylate 59.5 92.5017 -33.0017 N-allylmethylamine 65 79.53957 -14.53957 allyl methyl sulfide 92 94.21518 -2.215182 allyl sulfide 139 147.1517 -8.151681 allyltrichlorosilane 117.5 124.8512 -7.351203 allyltrimethoxysilane 147 147 -2.754632E-10 allyltrimethylsilane 85.5 58.74642 26.75358 aloxidone 193 232.2988 -39.29884 alumina 2977 2977 -5.456968E-11 aluminium 2519 2519 -3.046807E-11 aluminum antimonide 2467 2467 -7.821654E-11 aluminum bromide 268 268 -5.513812E-11 aluminum oxide 2977 2977 -5.456968E-11 amber dodecane 249 267.1469 -18.14691 ametryn 345 363.7332 -18.73321 p-aminoacetanilide 267 293.4186 -26.41861 aminoacetonitrile 164 90.25032 73.74968 2'-aminoacetophenone 254 255.8243 -1.824315 3'-aminoacetophenone 289.5 278.739 10.76096 4'-aminoacetophenone 293 278.739 14.26096 a-Amino-g-N-acetylaminobutyr438 407.5053 30.49469 3-aminoacridine 426 407.3832 18.61678 4-aminoacridine 420 388.5091 31.49094 a-Aminoadipic acid 364 375.8227 -11.82268 p-aminoazobenzene 366 399.7171 -33.7171 p-aminobenzoic acid (PABA) 340 335.3566 4.643403 2-aminobenzonitrile 263 252.2772 10.72279 3-aminobenzonitrile 290 272.8631 17.13693 3-amino-5-bromobenzotrifluor221.5 249.1187 -27.61865 2-amino-1-butanol 178 189.4277 -11.42776 4-amino-1-butanol 206 188.0016 17.99835 aminoethyl ethanolamine 239 235.3736 3.626403 aminoethylpiperazine 221 204.2189 16.7811 a-Aminoglutaramic acid 615 615 1.683702E-10 3-Aminoglutaric acid 330 330 -1.660396E-10 aminoguanidine 261 261 5.167067E-11 p-aminohippuric acid 517 464.6384 52.3616 aminomethyl propanediol 151 147.2865 3.713459 2-amino-2-methyl-1-propanol 165 120.9322 44.06784 2-amino-4-methylthiazole 232 209.2091 22.79092 aminooxyacetic acid 326.7 326.7 -2.495426E-11 m-aminophenol 164 212.5 -48.5 p-aminophenol 261 212.5 48.5 2-aminopropanol 174.5 174.25 0.25 aminopropionitrile 185 191.6859 -6.685884 N-Aminopropylmorpholine 224 216.9835 7.016468 3-aminopropyltriethoxysilane201 201 -3.533103E-10 2-aminopyridine 210.6 204.3859 6.21407 3-aminopyridine 248 224.9718 23.02821 4-aminopyridine 273 224.9718 48.02821 2-aminothiazole 142 145.4757 -3.475708 aminotrimethylene phosphonic480 480 -6.655227E-10 amiton 110 110 0.000000000215465 amixetrine 334 329.5041 4.495904 ammonia -33.35 -36.04963 2.699633 ammonium bifluoride 238 215.2005 22.79946 ammonium nitrate 210 201.0387 8.961285 ammonium sulfamate 160 168.9613 -8.961285 amolanone 413 401.5887 11.4113 amphenidone 424.7 367.4299 57.27009 amphetamine 203 211.9864 -8.986435 amyl acetate 149.2 147.8982 1.301824 n-amylamine 104 123.3987 -19.3987 n-amyl butyrate 185 180.4069 4.593141 amyl chloride 107.8 99.34212 8.45789 amyl cinnamal 286 286.9574 -0.9573531 amyl ether 186.75 162.4292 24.32084 t-amyl methyl ether 86.3 104.418 -18.11801 amyl nitrate 157.5 183.0218 -25.52175 amyl nitrite 105 86.48492 18.51508 anabasine 271 292.9615 -21.96153 ancitabine 422 416.5532 5.446791 andrographolide 557 505.0316 51.96834 anemonin 535.7 535.7 0.000000000152113 anethole 234 218.893 15.10697 aniline 184 210.9153 -26.9153 p-anisaldehyde 248 216.6099 31.39007 anise alcohol 259 246.4862 12.51377 p-anisic acid 276.5 290.7221 -14.22211 anisole 154 162.5999 -8.599937 anisyl acetate 253 252.7083 0.2917207 anisylacetone 191 268.1327 -77.13267 p-anol 250 237.7428 12.25721 anthracene 340 310.3658 29.63419 anthraquinone 378 366.2748 11.72519 antimony 1587 1587 -4.547474E-11 antimony trioxide 1425 1425 -6.139089E-11 antipyrine 319 308.684 10.31603 apigenin 556 549.5916 6.408395 apiole (dill) 285 324.5526 -39.55262 apiole (parsley) 294 324.5526 -30.55262 apocynin 298 284.439 13.56102 arachidic acid 328 375.3611 -47.36114 arachidyl alcohol 272 334.9866 -62.98656 arecoline 209 231.973 -22.97303 argon -185.848 -185.848 -1.193712E-11 aristolochic acid 616 588.5516 27.44834 arsenic acid 160 160 -2.448246E-10 arsenic trioxide 465 465 -9.526957E-11 asomate 468 461.4988 6.501223 asparagusic acid 324 324 -0.000000000208729 aspirin 320 327.5128 -7.51285 atrazine 369 339.8653 29.13473 5-azaindole 132 227.0816 -95.08157 azelaic acid 370 364.5599 5.44009 azepane 138 132.4348 5.56519 azetidine 63 65.56439 -2.564392 azinphos-ethyl 448 446.0019 1.998129 azinphos-methyl 421 424.6812 -3.681252 aziridine 56 40.30637 15.69363 azithiram 345 350.7016 -5.70164 azobenzene 293 315.9031 -22.90308 azulene 242 242 1.712124E-10 BANAMITE 410.5 415.4851 -4.985078 baricitinib 707.2 698.064 9.135988 Bayer polysiloxane insectici210 226.3323 -16.33226 Bayer polysiloxane insectici175.8 177.0842 -1.284142 bencyclane 384 366.5141 17.48588 benefin 369 349.9129 19.08707 benfuresate 240.5 240.5 -2.701768E-10 benzal chloride 205 208.7335 -3.733518 benzaldehyde 178.5 176.5798 1.920235 benzalkonium chloride 100 100 5.599219E-10 benzamide 288 273.2998 14.70022 1,2-benzanthracene 437.6 403.2201 34.37991 benzene 80 128.9408 -48.94078 1,2-benzenedithiol 238.5 238.9162 -0.4161725 benzestrol 431.369 424.6207 6.748324 benzhydrylamine 304 305.3643 -1.364263 benzidine 401 425.46 -24.46 benzil 347 348.8229 -1.822941 benzocaine 310 318.5702 -8.57021 benzo[k]fluoranthene 480 469.271 10.72903 benzofuran 174 182.7757 -8.775741 benzohydrol 298 294.5112 3.48884 benzoic acid 249.2 248.3655 0.834486 benzoic anhydride 360 345.3769 14.62308 benzoin 344 344 -4.562821E-10 benzonitrile 188 191.6298 -3.629817 benzo[ghi]perylene 500 534.7825 -34.78248 benzophenone 305.4 303.913 1.487031 benzo[f]quinoline 352 342.6257 9.374312 1,2,3-benzotriazole 376 376 1.043077E-10 benzotrichloride 220.8 243.7735 -22.97347 benzotrifluoride 103.46 126.4366 -22.97664 benzoxazole 182.5 186.764 -4.263966 benzoyl chloride 197.2 207.5129 -10.31295 benzphetamine 127 138.8952 -11.89516 benzthiazole 227 237.2219 -10.22189 benzydamine 474 464.1395 9.860541 benzyl acetate 213 208.8826 4.117429 benzyl alcohol 205 205.7215 -0.7215179 benzylamine 185 178.7151 6.284856 N-benzylaniline 306.5 299.7119 6.788054 benzyl benzoate 323 307.9526 15.04737 benzyl bromide 198.5 190.1691 8.33092 benzyl 2-bromoethyl ether 254 238.4055 15.59454 benzyl butyrate 240 223.0787 16.92133 benzyl chloride 179 173.6936 5.306439 benzyl cinnamate 350 339.9104 10.08957 benzyl cyanide 233.5 239.2582 -5.758158 benzyl ether 298 252.6889 45.31106 benzyl ethyl ether 186 189.0102 -3.010169 benzyl formate 203 215.9056 -12.90562 benzylideneacetone 261 232.848 28.15204 benzylideneaniline 310 291.6859 18.31413 benzyl methyl ether 174 180.6614 -6.661355 o-benzylphenol 312 304.9594 7.040592 p-benzyl phenol 322 315.4077 6.592344 benzyl salicylate 320 345.5761 -25.57612 BHT 265 274.0796 -9.07956 bibenzyl 284 281.3053 2.694701 bicyclo(1,5)octane 169.5 154.9308 14.56918 bicyclopyrone 490 478.11 11.89004 biphenyl 255 270.1459 -15.14587 p-biphenylamine 302 347.1898 -45.18976 2,2'-bipyridine 273.5 307.9268 -34.42685 2,3,4,5 bis(2-butylene) tetr307 292.6165 14.38346 bismuth 1564 1564 -4.911271E-11 bis(tributyltin) oxide 180 180 7.082406E-10 borazine 53 116.6229 -63.6229 boric acid 300 300 -6.275513E-11 bornane 161 163.5152 -2.515155 d-borneol 212 197.6697 14.33028 d-bornyl a-bromoisovalerate 163 163 -4.620802E-10 bornyl acetate 221 207.8003 13.19969 bornyl chloride 207.5 195.6814 11.81859 d-bornyl isovalerate 257.5 255.7064 1.793566 boron trichloride 12.6 23.6398 -11.0398 boron trifluoride -100.3 -105.2286 4.92859 brassidic acid 396 398.8531 -2.853075 bromine 58.8 51.60731 7.192688 2-bromoacetamide 272 272 -1.148237E-11 bromoacetic acid 208 129.2698 78.73016 bromoacetone 137 115.0895 21.91052 3-bromoaniline 251 255.0131 -4.013134 2-bromobenzaldehyde 230 225.0235 4.976529 3-bromobenzaldehyde 229 221.7058 7.294192 bromobenzene 156 173.0386 -17.03862 1-bromobutane 101.5 96.29986 5.200141 3-bromo-d-camphor 274 251.3769 22.62307 bromochlorodifluoromethane -3.7 42.33122 -46.03122 bromochloromethane 68 59.88297 8.117036 bromodichloromethane 90 96.99131 -6.991313 bromoethane 38.5 49.57926 -11.07926 bromoform 149.5 147.2137 2.28625 1-bromohexane 156 138.1129 17.88711 bromoiodomethane 139.5 111.936 27.56403 bromomethane 3.5 22.77461 -19.27461 1-bromonaphthalene 281 268.0498 12.95022 5-bromonicotinic acid 328.5 310.034 18.466 2-bromophenol 194.5 226.8231 -32.32306 4-bromophenol 238 248.8928 -10.89278 1-bromopropane 71.1 73.73365 -2.633652 2-bromopropane 59.5 73.73365 -14.23365 N-bromosuccinimide 339 339 -5.428547E-11 4-bromotoluene 184.5 181.9419 2.558134 bromotriflouromethane -57.8 6.878634 -64.67863 4-bromo-1,1,2-trifluorobuten96 84.40853 11.59147 1-bromo-2-(trifluoromethoxy)159 200.6805 -41.68052 bupropion 335 317.8185 17.18146 butachlor 442 432.1326 9.867423 1,3-butadiene -4.4 3.267529 -7.667529 butam 96.5 96.5 2.312817E-10 n-butane -0.5 41.32952 -41.82952 1,2-butanediol 196 188.0148 7.98516 1,3-butanediol 203.5 191.2818 12.21816 1,4-butanediol 235 219.4493 15.55068 2,3-butanediol 177 113.5729 63.42707 1-butanethiol 98 100.744 -2.743983 1,2,4-butanetriol 303.9 294.1228 9.7772 1-butanol 117.7 130.3894 -12.68942 2-butanol 99.5 77.45123 22.04877 2-butanone 80 81.94767 -1.94767 2-butanone oxime 152.5 125.4286 27.0714 butenachlor 442 438.3471 3.652855 butenafine 426 440.4571 -14.45706 1-butene -6.3 45.33418 -51.63418 cis-2-butene 3.7 2.25 1.45 trans-2-butene 0.8 2.25 -1.45 butoctamide 370 344.7696 25.23042 butopyronoxyl 260 261.5 -1.5 2-butoxy ethanol 168.4 179.4386 -11.03863 2-butoxyethanol acetate 192 182.5494 9.450562 butoxytetraglycol 304 322.3631 -18.36309 butoxytriglycol 283 275.4254 7.574543 butralin 381 378.9698 2.030202 n-butyl acetate 125 126.3362 -1.336207 sec-butyl acetate 112.5 129.0181 -16.5181 tert-butyl acetate 97.8 118.9165 -21.11646 n-butylamine 78 101.1896 -23.18958 sec-butylamine 63 85.05635 -22.05635 t-butylamine 45 75.53491 -30.53491 butylate 130 138.5264 -8.526415 butyl benzyl phthalate 370 379.8102 -9.810251 butyl carbitol acetate 245 238.0588 6.941188 1,2 butylene oxide 63.3 81.94767 -18.64767 butyl formate 106.1 128.8709 -22.77087 butyl iodide 130 130.4909 -0.4908775 butyl 2-methylbutyrate 176 180.8373 -4.837295 butyl nitrate 133 161.7962 -28.7962 n-butylnitrite 78 73.49332 4.506687 butylphenyl methylpropional 278 267.9212 10.07877 n-butyl propanoate 146.8 154.8541 -8.05408 butyl stearate 343 395.1526 -52.15257 1-butyne 8 49.33883 -41.33883 2-butyne 27 49.33883 -22.33883 butyraldehyde 75 81.94767 -6.94767 n-butyric acid 162 167.2538 -5.253801 butyrin 308 309.1431 -1.143092 g-butyrolactone 204.5 184.4939 20.00606 butyronitrile 116 123.688 -7.688039 cadaverine 179 182.3672 -3.367156 cadmium 767 767 -4.627054E-11 calcium 1484 1484 -1.182343E-11 calcium chloride 1935 1935 -9.50422E-11 calcium fluoride 2533 2533 1.546141E-11 calcium hypochlorite 175 147.4237 27.57634 calcium oxide 2850 2850 -4.547474E-11 calcium stearoyl lactate 50 49.72563 0.2743703 camphene 159 167.5198 -8.519811 camphor 204 229.6499 -25.64987 d-camphorcarboxylic acid 344 344 -4.508252E-10 capramide DEA 418 450.7971 -32.79704 capric acid 268.7 265.826 2.873986 caproic acid 205.2 203.7728 1.427248 caprolactam 270 264.7156 5.284371 caprylic acid 239 236.3747 2.625313 carbaryl 315 351.671 -36.67095 carbetidine 443 447.6812 -4.681195 carbon dioxide -57 -57 -5.287148E-11 carbon disulfide 46 87.39328 -41.39328 carbon tetrachloride 76.72 108.9884 -32.26844 carfentrazone-ethyl 352 352 -2.481215E-10 carvacrol 237.7 223.8439 13.85614 carveol 226.5 202.1662 24.33384 carvone 231 234.1463 -3.14631 catechol 245.5 246.3482 -0.8481679 CDAA 242 223.5564 18.44362 CDEC 264 283.6409 -19.6409 ceteth-10 660 698.7944 -38.79446 ceteth-2 429 384.582 44.41799 ceteth-20 1037 1028.213 8.787142 cetyl alcohol 334 298.9903 35.00968 chavicol 238 237.7428 0.2572126 chloral hydrate 98 149.61 -51.60999 chloramben 312 351.0364 -39.03637 chlorhexidine 592 592 1.369926E-10 chlorine -34.04 -12.01534 -22.02466 chloroacetic acid 189 189 -0.000000000166267 chloroacetone 119 89.83415 29.16585 chloroacetonitrile 126 76.90849 49.09151 4'-chloroacetophenone 237 218.759 18.24104 2-chloroaniline 208.8 213.1164 -4.316363 3-chloroaniline 230.5 233.7022 -3.202221 4-chloroaniline 232 233.7022 -1.702221 2-chlorobenzaldehyde 212 204.1953 7.804719 4-chlorobenzaldehyde 214 200.8776 13.12238 4-chlorobenzamide 290 294.249 -4.249028 chlorobenzene 131.7 155.6895 -23.98948 2-chlorobenzoic acid 285 273.2834 11.71664 4-chlorobenzoic acid 275 271.3748 3.62519 4-chlorobenzotrifluoride 138.5 140.9782 -2.47824 1-chlorobutane 77.5 76.7905 0.7094944 2-chlorobutane 69 76.7905 -7.790505 3-chloro-4-cresol 235 235.3579 -0.3579261 chlorodifluoroacetic acid 122 81.33871 40.66129 1-chloro-2,4-difluorobenzene127 124.5706 2.429425 1-chloro-2,5-difluorobenzene127 124.5706 2.429425 1-chloro-3,5-difluorobenzene111.5 119.2306 -7.730628 1-chloro-1,1-difluoroethane -9.7 9.369908 -19.06991 chlorodifluoromethane -40.7 -19.88835 -20.81165 2-chloro-1,3-dimethylbenzene182.5 177.6661 4.833938 2-chloro-1,4-dimethylbenzene187 174.1656 12.83437 chlorodimethylsilane 34.7 7.084797 27.6152 1-chloro-2,4-dinitrobenzene 315 307.4847 7.515252 chloroethane 12.3 26.92165 -14.62165 2-chloroethanol 128.6 59.92015 68.67986 2-chloroethyl ether 178.5 165.8024 12.69763 chloroform 61 71.8801 -10.88009 1-chloroheptane 160 141.2205 18.77949 1-chlorohexane 133.5 120.7637 12.73625 1-chloroisoquinoline 275 262.4716 12.52839 chloromethane -24.2 -2.336603 -21.8634 4-chloro-2-methoxyphenol 241 237.971 3.028971 2-chloro-6-methylaniline 215 202.1793 12.82071 2-chloro-2-methylbutane 85.5 90.21656 -4.716561 3-chloro-3-methyl-1-butyne 74 98.22588 -24.22587 chloromethyl methyl sulfide 105 70.50391 34.49609 1-chloro-2-methylpropene 68 80.79516 -12.79516 3-chloro-2-methyl-1-propene 71.5 80.79516 -9.295161 1-chloro-1-methylsilacyclobu103 66.25705 36.74295 chloroneb 268 252.7153 15.28472 1-chloro-2-nitrobenzene 246 243.7221 2.277943 1-chloro-3-nitrobenzene 236 246.4041 -10.40411 1-chloro-4-nitrobenzene 242 246.4041 -4.40411 4-chloro-N-methylaniline 240 195.8898 44.11016 1-chloropentane 107.5 99.34212 8.157887 chlorophene 327 332.5281 -5.5281 2-chlorophenol 174.9 205.1212 -30.22125 3-chlorophenol 214 227.191 -13.19097 4-chlorophenol 220 227.191 -7.190966 chloropicrin 112 162.5484 -50.54842 1-chloropropane 46.5 52.83099 -6.330993 2-chloropropane 35.7 52.83099 -17.13099 chlorothalonil 350 337.3589 12.64112 m-chlorotoluene 162 165.4664 -3.466347 o-chlorotoluene 159 169.58 -10.57995 p-chlorotoluene 162.4 165.4664 -3.066353 3-chloro-p-toluidine 243 248.3844 -5.384358 chloroxylenol 246 237.7205 8.279479 chlorphentermine 101 108.0162 -7.016244 chlorxylenol 246 237.7205 8.279479 cholesterol 360 452.5165 -92.51655 chromic acid 250 250 -1.085994E-10 chromium trioxide 250 250 -7.389644E-11 chrysene 448 423.429 24.57105 chrysoidine free base 432 462.3321 -30.3321 ciclonicate 230 266.9948 -36.99481 cinmethylin 313 302.9308 10.06918 trans-cinnamaldehyde 248 217.1546 30.84543 trans-cinnamic acid 300 305.7031 -5.703103 cinnamyl alcohol 250 210.2054 39.79455 cinnamonitrile 263.8 231.3584 32.44154 cinnamyl acetate 265 229.585 35.41502 citalopram 428 463.4899 -35.4899 citral 228 202.1662 25.83384 citronellal 207 197.6697 9.330282 beta-citronellol 222 226.0921 -4.092111 clofencet 443 441.873 1.127013 clofenciclan 395 397.3089 -2.308927 clomazone 275 296.3438 -21.34384 clomethiazole 92 82.04652 9.953474 clomipramine 434.2 438.9536 -4.753623 clortermine 117 109.9838 7.016244 cobalt 2927 2927 -3.228706E-11 cobalt chloride 1049 1049 -2.410161E-11 cocaine 395 358.0052 36.99481 coniine 166.5 176.1627 -9.662731 copper 2562 2562 -2.864908E-11 coronene 525 560.6398 -35.63978 coumaran 188.5 176.0751 12.42492 coumarilic acid 312.5 310.9933 1.506711 coumarin 298 261.4486 36.55142 creosol 221.5 225.5731 -4.073139 m-cresol 203 203.8088 -0.8088199 o-cresol 191 186.7197 4.280268 p-cresol 202 203.8088 -1.80882 m-cresyl acetate 212 210.8132 1.186784 cropropamide 129 140.1899 -11.18992 crotethamide 133 121.8101 11.18992 crotonaldehyde 104 86.44411 17.55589 crotonic acid 185 181.1209 3.879122 crotononitrile 120.5 97.07032 23.42968 cucurbitacin E 712.47 721.0132 -8.543188 cumene 152.5 167.872 -15.37201 cuminaldehyde 235.5 213.5022 21.99782 cyamemazine 479 491.8365 -12.83648 cyanic acid 23.5 54.40284 -30.90284 4-cyano-2-aminobutyric acid 346 334.4965 11.50352 cyanobutane 140 145.8972 -5.897161 cyanogen -21.2 -21.2 3.545964E-11 3-cyanopyridine 204 198.1705 5.829473 cyanuric chloride 192 219.4096 -27.40961 cyanuric fluoride 74 131.1393 -57.13927 cyclandelate 380 395.7016 -15.70158 cycloate 303 304.7508 -1.750788 cyclobutane 12.6 45.33418 -32.73418 cyclobutanol 124 81.94767 42.05233 cyclobutanone 99 102.4324 -3.432449 cyclodecane 202 169.564 32.43598 cycloheptane 118.4 111.4116 6.988452 1,3-cyclohexadiene 80.5 82.93002 -2.430016 1,4-cyclohexadiene 85.5 82.93002 2.569984 cyclohexane 80.9 90.40566 -9.505664 cyclohexanedimethanol 286 276.4466 9.55342 cyclohexanol 160.8 126.0356 34.76442 cyclohexanone 155.4 146.5204 8.879629 cyclohexene 83 86.66784 -3.667841 3-cyclohexene-1-carboxaldehy163.5 147.8001 15.69991 cyclohexylamine 134 132.4348 1.56519 cyclohexylcarbinol 183 187.4333 -4.433261 cyclohexyl chloride 142 124.7684 17.23159 1-cyclohexylethanol 189 166.2065 22.79351 2-cyclohexylethanol 206.5 207.1331 -0.6330699 cyclooctane 149 131.5602 17.43986 cyclopentadiene 41 60.95926 -19.95926 cyclopentamine 171 186.1333 -15.13325 cyclopentane 49.3 68.43491 -19.13491 cyclopentanol 139.5 104.5566 34.94339 cyclopentanone 130.5 125.0414 5.458607 cyclopentyl methyl ether 106 118.04 -12.04001 cyclopropane -33 20.82554 -53.82554 cyclopropyl methyl ether 44.7 71.41422 -26.71421 m-cymene 175.1 175.4595 -0.3594826 o-cymene 178.1 182.8178 -4.71784 p-cymene 177.1 175.4595 1.640517 dabuzalgron 521.1 520.2569 0.8430491 dalapon 187.5 150.6292 36.8708 dalfampridine 273 224.9718 48.02821 damascenine 270 281.2692 -11.26918 2,4-DB 410 377.4449 32.55512 DCPA 365 380.8037 -15.80374 DDE 383 396.5847 -13.58471 DDT 416 421.3235 -5.323475 deanol 134 151.0641 -17.06414 decalin 190 173.5687 16.43132 decamethylcyclopentasiloxane210 226.3323 -16.33226 decanal 208.5 203.2268 5.2732 n-decane 174.1 165.5594 8.540638 1-decanol 231.1 227.6453 3.454684 2-decanone 210 203.2268 6.7732 3-decanone 203 198.4488 4.551194 4-decanone 206.5 193.6708 12.82919 1-decene 170.5 169.564 0.9359763 9-decen-1-ol 236 236.1456 -0.1456353 deceth-4 289 407.8161 -118.8161 decylamine 220.5 221.0296 -0.5296069 DEET 288 291.7985 -3.798501 dehydroacetic acid 270 312.1972 -42.19719 5-deoxystrigol 589 573.0032 15.99685 desflurane 23.5 10.63449 12.86551 desipramine 407 411.8099 -4.809906 desmetryn 345 349.758 -4.758034 dettol 246 237.7205 8.279479 diacetone alcohol 167.9 153.6699 14.23007 1,2-diacetylanthraquinone 525.5 503.1776 22.32236 diacetylmorphine 493 510.9214 -17.92137 diallate 306 307.6775 -1.677509 2,5-diaminotoluene 273.5 284.2133 -10.71327 diampromide 450 450 -3.183231E-11 dibenz[a,h]anthracene 524 498.1904 25.80961 dibenzepin 452 466.5629 -14.56293 diborane -92.5 -91.33494 -1.16506 1,3-dibromobenzene 220 215.9101 4.089881 1,2-dibromobenzene 224 220.9435 3.056519 1,4-dibromobenzene 220.4 215.9101 4.489875 4,4'-dibromobiphenyl 357 342.6605 14.33947 dibromochloropropane (DBCP) 196 166.6565 29.34348 1,2-dibromoethane 131.5 108.7961 22.7039 N,N-dibutylacetamide 242 250.742 -8.742022 dibutylamine 160 174.8292 -14.82924 dibutyl ether 142.5 126.3368 16.16318 dibutyl phthalate 340 339.567 0.4330471 dibutyl sebacate 344.5 374.9873 -30.48731 dicapryl ether 283 264.5292 18.47079 dichlobenil 270 243.1063 26.89371 dichloroacetic acid 194 126.2525 67.74745 2,3-dichloroaniline 252 239.7103 12.28969 2,4-dichloroaniline 243 234.9835 8.016465 2,6-dichloroaniline 228 214.7043 13.29574 1,2-dichlorobenzene 180 186.2452 -6.245198 1,3-dichlorobenzene 172.5 181.2118 -8.711836 1,4-dichlorobenzene 174 181.2118 -7.211836 dichlorodiflouromethane -29.8 10.26558 -40.06557 1,2-dichloroethane 83 63.48088 19.51912 dichlorofluoromethane 32 22.51866 9.481339 2,3-dichlorophenol 206 234.6395 -28.63951 2,4-dichlorophenol 209.5 231.0153 -21.51526 2,6-dichlorophenol 219 207.2853 11.71467 1,2-dichloropropane 95.5 88.84109 6.658902 1,3-dichloropropane 121 88.84109 32.1589 2,2-dichloropropane 68.5 88.84109 -20.3411 1,3-dichloropropene 112 92.84576 19.15425 1,2-dichlorotetraflouroethan3.8 14.46854 -10.66854 2,3-dichlorotoluene 207.5 199.8931 7.606865 2,4-dichlorotoluene 200 195.4729 4.527057 2,6-dichlorotoluene 196 199.8931 -3.893135 dichlorvos 177 232.1219 -55.12185 di-D-fructose dianhydride 719.1 721.8635 -2.763511 dieldrin 330 333.8159 -3.815854 dienochlor 250 245.3736 4.626419 diethanolamine 268.8 271.7484 -2.9484 N,N-diethylacetamide 184 176.0042 7.995823 diethylamine 55 64.25208 -9.252073 diethylaminoethanol 163 170.0232 -7.023183 N,N-diethylaniline 217 206.9932 10.00681 1,2-diethylbenzene 184 191.8876 -7.887568 1,3-diethylbenzene 181.1 180.8503 0.2496714 p-diethylbenzene 183.7 175.4595 8.240508 diethyl carbonate 127 144.6577 -17.65773 diethylene glycol 245 227.5063 17.49369 diethylene glycol butyl ethe230.4 227.784 2.616025 diethylene glycol ethyl ethe199 189.5098 9.490238 diethylene glycol hexyl ethe258 261.897 -3.896999 diethylene glycol methyl eth193 183.0641 9.935933 diethylenetriamine 205 203.4945 1.505537 diethyl ether 34.6 54.43449 -19.83449 diethyl fumarate 218.5 235.0306 -16.53056 diethylhomospermine 386 401.0687 -15.06874 1,2-diethylhydrazine 85.5 110.1914 -24.69136 diethyl malonate 199 185.0266 13.97336 diethyl phthalate 298.5 303.9408 -5.44083 diethyl sulfate 208 222.2141 -14.21407 diethyl sulfide 92.1 77.72724 14.37276 diethyltoluamide 290 291.7985 -1.7985 difenoconazole 547 549.3564 -2.356375 1,3-difluorobenzene 82.5 101.889 -19.38904 2,6-difluorobenzoic acid 231 236.7742 -5.77417 2,6-difluorobenzyl alcohol 187 192.0465 -5.046506 1,1-difluoroethane -24.9 -20.2349 -4.665105 1,2-difluoroethane 26 -20.2349 46.23489 2,6-difluorotoluene 115 121.6686 -6.668579 diglyme 162 146.6296 15.37043 dihydrocodeine 462 474.5417 -12.54172 dihydromyrcenol 195.5 193.1733 2.326724 dihydropyrone 263 261.5 1.5 B,g-Dihydroxyglutamic acid 608 608 7.412382E-11 3,4-dihydroxyphenylacetaldeh351 320.0675 30.93254 diiodomethane 181 138.8778 42.12224 diisobutyl adipate 279 291.6895 -12.68949 diisobutylaluminum hydride 65 95.22791 -30.22791 diisobutyl ketone 169 163.9605 5.039521 diisopropanolamine 250 256.6834 -6.683367 diisopropylamine 83.9 103.4853 -19.58527 diisopropyl ether 68.5 93.88455 -25.38456 dimepiperate 166 166 -3.638547E-10 dimetacrine 200 200 0.000000000514774 dimethachlor 320 354.1027 -34.10272 dimethametryn 413 397.1569 15.84308 2,4-dimethoxybenzamide 308 309.4595 -1.459474 1,2-dimethoxybenzene 206.5 208.1473 -1.647322 1,2-dimethoxyethane 85 90.55619 -5.556194 N,N-dimethylacetamide 166 104.6243 61.37567 dimethylamine 6.8 22.03397 -15.23397 3-(Dimethylamino)propylamine133 150.3822 -17.38217 N,N-dimethylaniline 193.5 183.9482 9.551803 2,4-dimethylbenzamide 246 244.5405 1.459474 N,N-dimethylbenzylamine 181 201.7601 -20.76014 2,2-dimethylbutane 49.7 78.40543 -28.70543 2,3-dimethylbutane 57.9 69.27988 -11.37988 2,2-dimethyl-1-butanol 136.5 131.5107 4.989285 3,3-dimethyl-1-butanol 143 158.474 -15.47401 dimethyl carbonate 90 103.8259 -13.82589 dimethyldiborane -4 16.84873 -20.84873 dimethyl disulfide 110 93.35915 16.64085 N,N-dimethylethanolamine 134 151.0641 -17.06414 N,N-dimethylethylamine 37 64.25208 -27.25207 N,N-dimethyl formamide 153 76.87318 76.12682 dimethyl fumarate 192.5 200.238 -7.738026 2,5-dimethylfuran 93 135.0285 -42.02847 dimethyl glutarate 214 204.6857 9.314353 2,3-dimethylheptane 140 135.3573 4.642751 2,4-dimethylheptane 134 135.3573 -1.357249 2,6-dimethylheptan-2-ol 173 169.02 3.979974 2,3-dimethylhexane 115 114.3514 0.6486343 2,4-dimethylhexane 109 114.3514 -5.351366 dimethyl hexanediol 214 182.6605 31.33951 dimethyl hexynediol 205 192.6369 12.36305 dimethyl maleate 205.5 200.238 5.261974 dimethyl malonate 180.5 161.0106 19.48943 2,3-dimethyloctane 164.5 155.5058 8.994156 2,2-dimethylpentane 79.2 92.38061 -13.18061 2,3-dimethylpentane 89.7 92.38061 -2.680611 2,4-dimethylpentane 80.4 92.38061 -11.98061 3,3-dimethylpentane 86 92.38061 -6.380608 2,2-dimethyl-1-pentanol 147 154.1197 -7.119659 2,3-dimethylpentanol 155 168.6454 -13.64544 2,4-dimethyl-1-pentanol 161 168.6454 -7.645441 N,N-dimethylpentylamine 132.5 135.2158 -2.715827 2,3-dimethylphenol 218 192.6453 25.35472 2,4-dimethylphenol 211.5 190.8605 20.63946 2,5-dimethylphenol 211.5 190.8605 20.63946 2,6-dimethylphenol 203 177.0919 25.90812 3,4-dimethylphenol 225 212.5874 12.41263 3,5-dimethylphenol 219 204.6292 14.37079 dimethyl phthalate 283.5 283.6038 -0.1037828 1,4-dimethylpiperidine 129 139.2205 -10.22048 dimethyl succinate 196.4 183.5521 12.84793 dimethyl sulfone 238 238 -2.212914E-10 dimethyl sulfoxide 189 189 -1.729461E-10 dimethyl terephthalate 288 299.9318 -11.93179 dimethylthiambutene 124 138.7647 -14.76472 N,N-dimethyltoluamine 181 197.2119 -16.21195 dimethyl trisulfide 170 152.7736 17.22639 1,1-dinitroethane 185.5 240.6386 -55.13858 2,4-dinitrofluorobenzene 296 293.1576 2.842423 dinitrogen pentoxide 47 47 -1.020624E-10 dinitrogen tetroxide 21.69 21.69 -1.648459E-11 dinitrogen trioxide 3 3 6.423306E-12 dinocap 474 462.5821 11.41793 dinoseb 332 384.7144 -52.71439 dintromethane 39.5 39.5 -6.54623E-11 dioctyl adipate 417 394.7845 22.21553 dioctyl phthalate 386.1 420.9151 -34.81514 1,4-dioxane 101.5 95.54442 5.955579 1,3-dioxolane 78 82.55282 -4.552815 diphenolic acid 507 457.9565 49.04348 diphenylamine 302 267.4166 34.5834 diphenyl disulfide 360 346.6691 13.33095 Diphenylmethane 264 270.1541 -6.154142 N,N-dipropylacetamide 215 214.2538 0.7461982 dipropylamine ether 224 210.089 13.91104 di-n-propylamine 107.5 137.3575 -29.85745 dipropylene glycol 232 227.8681 4.13187 dipropylene glycol methyl et188.3 198.7495 -10.44946 dipropyl ether 89 88.83659 0.1634166 dipropyl phthalate 317.5 319.2299 -1.729905 disilane -14.5 -95.33959 80.83959 5,6-dithiadecane 230 217.8526 12.14736 1,3-dithiolane 175 127.1712 47.82882 divinyl ether 28.3 63.42737 -35.12737 m-divynylbenzene 195 185.9215 9.07852 DNOC 378 341.2773 36.72269 docosahexaenoic acid 446.7 440.2577 6.442309 dodecamethylcyclohexasiloxan245 272.6297 -27.62966 dodecane 216.2 200.8057 15.39431 dodecanenitrile 277 277.6344 -0.6344251 doxepin 413 410.9384 2.061645 doxylamine 365 396.342 -31.34203 dypnone 342.5 336.9467 5.553294 edifenphos 154 154 0.000000001545175 eicosane 344 317.8572 26.14282 empenthrin 295.5 349.5366 -54.03662 enallypropymal 502 494.1308 7.869207 enflurane 56.5 30.20452 26.29548 ephedrine 255 252.7647 2.235277 epichlorohydrin 117.9 89.83415 28.06585 EPTC 127 153.9688 -26.96879 erbon 162.5 162.5 1.323031E-10 erythritol 330 364.3177 -34.31766 esprocarb 357 373.1123 -16.11232 estragole 216 218.893 -2.893025 etacelasil 85 85 -0.000000000167276 ethane -88 -88 -0.000000000154472 ethanethiol 35 49.77689 -14.77689 ethanol 78.2 27.4677 50.73229 ethanolamine 171 171 -1.661533E-10 ethchlorvynol 173.5 170.2231 3.27688 1-ethenyl-3-methylbenzene 164 167.9417 -3.941647 1-ethenyl-4-methylbenzene 172.8 167.9417 4.858356 ethinamate 282 268.9153 13.08473 ethoheptazine 346 364.1856 -18.18565 2-ethoxyethyl acetate 156 137.3236 18.67643 ethoxyquin 124 124 2.020926E-10 ethyl acetate 77.1 80.75841 -3.658409 ethyl acetoacetate 180.8 171.3203 9.479678 ethyl acrylate 99.4 112.2526 -12.85264 ethylamine 16.6 36.30172 -19.70172 N-ethylamphetamine 235 235.0314 -0.03142924 ethylan 407 375.4431 31.55686 ethylasparagine 335.5 345.63 -10.13002 ethylbenzene 136 156.3495 -20.34952 ethylbenzhydramine 374 378.2617 -4.261674 ethyl benzoate 212 229.1264 -17.12644 alpha-ethylbenzyl alcohol 219 203.2563 15.74367 2-ethyl-1-butanol 146 138.5872 7.412798 ethyl butyrate 120.5 134.9884 -14.48839 ethyl cinnamate 271 260.8428 10.1572 ethylcyclohexane 131 131.5602 -0.5601442 ethylcyclopentane 103 111.4116 -8.411549 ethyl decanoate 245 253.3168 -8.316801 2-ethyl-4,5-dimethyl-1,3-thi179.5 223.1304 -43.63042 ethylene -102.4 -102.4 -4.678213E-11 ethylene carbonate 248 208.6114 39.3886 ethylenediamine 118 82.24101 35.75899 ethylene dibromide 131.5 108.7961 22.7039 ethylene dichloride 83.5 63.48088 20.01912 ethylene glycol 197 197 -2.373213E-10 ethylene glycol butyl ether 168.4 179.4386 -11.03863 ethylene glycol dinitrate 198.5 188.5291 9.970853 ethylene glycol ethyl ether 135 140.8125 -5.812488 ethylene glycol methyl ether124.1 134.5067 -10.40665 ethylene glycol monoethyl et155.4 137.3236 18.07643 ethylene glycol propyl ether149.8 159.9174 -10.11743 ethylene glycol n-hexyl ethe208 214.5352 -6.535225 ethylene oxide 10.6 31.96415 -21.36415 ethylene thiourea 347.18 347.18 8.435563E-11 ethyl ether 34.5 54.43449 -19.93449 ethyl formate 53 82.55282 -29.55281 ethyl heptanoate 188.5 198.115 -9.615042 2-ethyl-1,3-hexanediol 244 206.7393 37.26075 ethyl hexanoate 168 178.0927 -10.09273 2-ethylhexanoic acid 228 252.2509 -24.25091 2-ethyl-1-hexanol 184.6 155.5366 29.06337 ethyl hydrocinnamate 247.5 252.2126 -4.712569 ethylidene diacetate 169 169.1872 -0.1872452 ethyl isobutyrate 112.5 144.5444 -32.04437 ethyl isovalerate 135 147.98 -12.97999 ethyl lactate 154 157.141 -3.141018 ethyl laurate 269 286.596 -17.59598 ethyl levulinate 205.6 192.9457 12.65431 ethyl maltol 161 232.8457 -71.84567 ethyl 2-methylbutyrate 133 157.536 -24.53598 ethyl methylphenylglycidate 273.5 309.2501 -35.75007 ethylmethylthiambutene 111.5 111.5 1.956693E-10 ethyl myristate 295 270.284 24.71601 ethyl nitrite 17 29.38772 -12.38772 ethyl octanoate 207 217.2801 -10.28006 2-ethylphenol 204.5 200.6034 3.89656 3-ethylphenol 218.4 214.3721 4.027886 4-ethylphenol 217.9 214.3721 3.527886 ethyl phenylacetate 229 236.2828 -7.282797 ethylphenyl ether 169.8 173.6306 -3.830646 ethyl propionate 99 121.0193 -22.01931 4-ethylpyridine 168 158.2353 9.764677 N-ethylpyrrolidinone 214 184.3755 29.62446 ethyl salicylate 234 276.1986 -42.19859 ethyl stearate 356 371.8513 -15.85125 ethyl tert-butyl ether 70 104.418 -34.41801 ethyl valerate 144.5 157.1055 -12.60554 ethyl vanillin 294 278.2656 15.73444 ethynylbenzene 143 169.2642 -26.26419 etodroxizine 538 576.4524 -38.45239 etoperidone 499 499 -1.558647E-10 etridiazole 188 188 -8.546408E-11 eucalyptol 176.5 176.5 -4.275194E-10 eugenol 254 263.5621 -9.56208 fampridine 273 224.9718 48.02821 beta-farnesene 273 258.7498 14.25015 FC-75 102 106.5856 -4.58558 febuxostat 537 525.7086 11.29139 fenadiazole 310 334.4275 -24.42747 fencamfamine 350 304.2419 45.75814 fenchol 201 197.6697 3.330282 d-fenchone 193.5 163.613 29.88703 fenethazine 396 413.3162 -17.31621 fenoprofen 381 353.2791 27.72093 fenpyrazamine 240 240 4.174865E-10 ferric chloride 316 316 -6.150458E-11 ferrous oxide 3414 3414 -5.411493E-11 flavan 342 346.7945 -4.794499 fluoranthene 384 395.9897 -11.98975 fluorene 298 299.1187 -1.11872 9-fluorenone 342 334.9612 7.038788 fluoridamid 450 454.0761 -4.076082 fluorine gas -188 -188 6.565415E-12 fluoroacetic acid 168 168 -1.695355E-10 4-fluorobenzamide 253 263.4512 -10.45119 fluorobenzene 85 116.0281 -31.02808 2-fluorobiphenyl 248 262.3304 -14.33043 4-fluorobiphenyl 283.5 257.361 26.13902 fluoroethane -37.1 -14.93623 -22.16376 fluoroform -84.4 -55.34093 -29.05907 1-fluorohexane 92.5 81.10235 11.39765 5-fluoro-1-indanone 202.2 234.1674 -31.96739 fluoromethane -78.2 -44.74361 -33.45638 2-fluorophenol 305 305 -1.571152E-10 p-fluorotoluene 116.6 126.3541 -9.75407 fluphenazine 568 555.1879 12.81213 flupropanate 134 75.8086 58.1914 flurothyl 63.9 82.09769 -18.19769 fluroxene 109 72.60462 36.39538 flurprimidol 264 264 -2.638103E-10 formaldehyde -19.5 2.648553 -22.14855 formamide 210.5 210.5 -4.94822E-11 formic acid 100.8 40.7374 60.0626 D-fructose 440.1 437.3365 2.763511 fumaric acid 356 318.8747 37.12528 furan 31.36 75.45559 -44.09559 furan-2-ylmethanethiol 155 165.2215 -10.22148 furfural 162 147.9005 14.09948 furfuryl alcohol 171 142.9123 28.08771 furfurylamine 145.5 148.3963 -2.896343 2-furoic acid 231 219.6728 11.32722 2-furonitrile 147 157.3892 -10.38923 furosemide 582 570.568 11.43199 3-(2-furyl)acrylic acid 286 281.5443 4.455692 geosmin 270 238.6656 31.33439 geraniol 229.5 197.6697 31.83028 geranyl acetate 240 241.6265 -1.626527 germacrene A 236.4 258.7498 -22.34985 beta-D-glucose 411 431.8731 -20.87313 glutaraldehyde 188 145.6665 42.33345 glutaric acid 303 316.2788 -13.27881 glycerol 290 275.5452 14.45483 glyceryl hydroxystearate 520.5 508.3371 12.16294 glyceryl stearate 466 466 -6.405685E-10 glycidol 167 135.9197 31.08032 glycoaldehyde 131.3 69.56121 61.73879 glyoxal 104 74.54944 29.45056 guaiacol 205 212.0752 -7.07518 alpha-guaiene 281.5 294.0319 -12.53193 beta-guaiene 281 294.0319 -13.03193 hafnium(IV) oxide 5400 5400 -9.913492E-11 halfenprox 291 291 5.055085E-10 halopropane 74 52.53901 21.46099 halothane 50.2 59.81087 -9.610873 harzianopyridone 461 405.1043 55.89571 helium -269 -269 -1.227818E-11 hempa 232.5 233.363 -0.8629968 hentriacontane 458 423.2024 34.79761 heptachlor 310 322.3766 -12.37661 1,3-heptadiene 101.4 110.5025 -9.102502 1,1,1,2,3,3,3-heptafluoropro-16.4 -20.26973 3.869734 n-heptane 98 107.4069 -9.406894 1-heptanol 176.4 182.9798 -6.579825 2-heptanol 160 166.824 -6.82396 4-heptanol 156 176.1494 -20.14936 2-heptanone 151 146.5497 4.450316 heptopargil 95 69.58336 25.41665 5-heptyldihydro-2(3H)-furano286 301.1887 -15.18868 1-heptyne 99.7 115.4162 -15.71621 2-heptyne 112 115.4162 -3.416205 3-heptyne 107.2 115.4162 -8.216208 hexachloroacetone 203 249.3508 -46.35078 hexachlorobenzene 324.5 308.5961 15.90393 hexachlorophene 479 454.6005 24.39949 hexadecane 286.8 263.8783 22.92168 1,3-hexadiene 73.1 75.77742 -2.67742 1,1,1,4,4,4-hexafluoro-2-but8.5 13.54222 -5.042216 1,1,1,3,3,3-hexafluoro-2-pro59 23.11778 35.88223 hexamethylcyclotrisiloxane 134 124.8853 9.114687 hexamethyldisilazane 125 69.92536 55.07463 hexamethylphosphoramide 232.5 233.363 -0.8629968 hexanal 131 126.0356 4.964414 n-hexane 70 86.40101 -16.40101 hexanoamide 255 248.5077 6.492327 1-hexanol 157.6 166.4696 -8.869587 2-hexanol 136 146.3099 -10.30986 3-hexanol 134.75 138.5872 -3.837202 2-hexanone 127 126.0356 0.9644138 cis-3-hexenal 121 130.532 -9.532027 1-hexene 63 90.40566 -27.40567 2-hexene 69 90.40566 -21.40567 3-hexene 66 90.40566 -24.40567 cis-hex-3-en-1-ol 156.5 174.9699 -18.46991 hexyl acetate 169 168.2068 0.7932091 n-hexylamine 130 144.5634 -14.56339 hexylene glycol 198 173.4524 24.54758 hexyl formate 176.7 171.9752 4.724782 hexyl nitrate 178 203.2029 -25.20287 1-hexyne 71 94.41032 -23.41032 2-hexyne 84.5 94.41032 -9.910321 3-hexyne 81 94.41032 -13.41032 histamine 380 366.2671 13.73291 homofenazine 574 562.2147 11.78529 hydrazine 113.5 113.5 7.311485E-11 2-hydrazinoethanol 120 175.7966 -55.79656 hydrocinnamonitrile 261 255.5235 5.476514 hydrofluoric acid 19.5 42.29946 -22.79946 hydrogen -252.879 -252.879 -9.728751E-11 hydrogen fluoride 19.5 42.29946 -22.79946 hydrogen iodide -35.36 1.831071 -37.19107 hydrogen peroxide 150.2 150.2 -1.039382E-10 hydrogen selenide -41.25 -87.33028 46.08028 hydrogen sulfide -60 -27.91582 -32.08418 hydroquinone 287 273.5165 13.48353 2-hydroxybiphenyl 286 307.2943 -21.29432 hydroxydihydrocitronellol 265 250.7628 14.23721 3-hydroxyglutamic acid 459 454.6123 4.387708 8-hydroxyquinoline sulfate 267 289.9112 -22.91123 3-hyrdoxysulfolane 382 351.8067 30.19325 icosane 343 317.8572 25.14282 imazalil 347 366.3423 -19.34234 imiclopazine 660 655.8709 4.129092 imidazole 256 257.0056 -1.005614 4-Imidazoleacetic acid 447 436.6076 10.39242 imidazolidine 93 100.2208 -7.220843 iminoctadine 505 514.5974 -9.597432 iminodiacetic acid 371 354.2491 16.75092 imipramine 403.1 422.106 -19.00606 indane 176 180.9334 -4.933389 indene 181.6 181.7514 -0.1514122 indium 2072 2072 -2.773959E-11 indole 253.5 216.2908 37.20924 indoline 220.5 203.0851 17.41495 iodine 184.3 184.3 -4.894218E-11 iodoacetic acid 208 159.2144 48.78565 iodobenzene 188 210.4881 -22.4881 2-iodobenzoic acid 314 337.3365 -23.33644 iodoethane 71.5 79.52378 -8.023781 iodoform 218 228.0391 -10.03911 1-iodohexane 180 175.5624 4.437634 iodomethane 42 49.7164 -7.716403 1-iodopropane 101.5 105.9822 -4.482243 2-iodopropane 89 105.9822 -16.98224 iprobenfos 354 354 -2.178808E-10 iron 2862 2862 -2.864908E-11 isoamyl acetate 142.5 139.3278 3.172187 isoamyl benzoate 261 258.0613 2.938678 isoamyl formate 123.5 141.8625 -18.36248 isobornyl cyclohexanol 302 305.1879 -3.187921 isobutane -12 -17.11673 5.116728 isobutavan 312.9 339.6633 -26.76333 isobutyl acetate 116.5 116.2346 0.2654333 isobutylamine 63 75.53491 -12.53491 isobutyl formate 98.4 128.8709 -30.47087 isobutyl isobutyrate 147.5 167.8457 -20.34569 isobutyl nitrite 67 63.97188 3.028122 isobutyl propionate 137 154.8541 -17.85408 isobutyl 2-quinoline 277.5 293.5303 -16.03027 isobutyraldehyde 64 81.94767 -17.94767 isobutyric acid 153.5 118.5612 34.93884 isobutyronitrile 103.9 93.06566 10.83434 isocaryophyllene 267 261.4404 5.559575 2-isocyanato-1-methoxy-4-met240 275.5595 -35.55949 isocyanic acid 23.5 54.40284 -30.90284 isocyclemone E 312 289.5733 22.42667 isocyclocitral 214 202.1662 11.83384 isocyclogeraniol 209.5 238.5533 -29.0533 isodurene 197.9 171.5245 26.37553 isoeugenol 266 263.5621 2.437919 isoflurane 48.5 30.20452 18.29548 isoflurophate 183 185.1284 -2.128441 isomethadone 215 195.1958 19.8042 isooctane 98.5 92.38061 6.119392 isophorone 213.5 209.9931 3.506941 isophorone diamine 247 235.9128 11.08715 isophorone diisocyanate 158 156.2492 1.750788 isophytol 309 352.5286 -43.52859 isopiperitenol 206.5 202.1662 4.333841 isoprene 34 63.31401 -29.31401 isopropanol 82.5 53.43438 29.06562 isopropryl acetate 88.6 105.9249 -17.32486 isopropylamine 32.4 61.55974 -29.15973 isopropyl ether 68.3 93.88455 -25.58455 isopropyl nitrite 40 53.66217 -13.66217 isoquinoline 242 232.4917 9.508327 isosafrole 252 230.1378 21.86222 isothiazole 114 114 6.578205E-11 isovaleraldehyde 92.5 95.43106 -2.931062 isovaleramide 226 219.6008 6.399168 isovaleric acid 176 176.9527 -0.952709 isovaleryl diethylamide 211 207.5944 3.405613 isoxazole 94 103.6742 -9.67418 jasmone (cis) 146 154.2879 -8.287953 jasmone (trans) 142 154.2879 -12.28795 ketene -56 -56 -5.758238E-11 kethoxal 248 215.8042 32.19579 krypton -153.415 -153.415 -1.196554E-11 lactic acid 83.5 132.1414 -48.64138 lauramine 248 255.136 -7.135968 lauric acid 298.9 292.5198 6.380184 lauryl alcohol 259 253.9003 5.099668 lead 1749 1749 3.656169E-10 lead acetate 1740 1740 2.046363E-11 lead (II) chloride 950 950 -7.730705E-12 lead (II) fluoride 1293 1293 3.342393E-11 lead (II) sulfide 1281 1281 -2.728484E-11 lefetamine 144.5 144.5 1.418243E-10 levulinic acid 245.5 230.9727 14.52732 lilac aldehyde 221.5 201.2451 20.25487 DL-limonene 176 167.5198 8.480189 D-limonene 176 167.5198 8.480189 linalool 195.5 197.6697 -2.169718 linalyl acetate 220 244.3084 -24.30842 lindane 323.4 296.5821 26.81789 linoleic acid 365.2 374.5807 -9.380731 lithium 1342 1338.06 3.94045 lithium amide 430 430 -3.490186E-11 lithium chloride 1360 1373.715 -13.71469 lithium fluoride 1676 1666.226 9.774243 lithium iodide 1171 1171 -3.433342E-11 lithium sulfide 1372 1372 -4.797585E-11 loxoprofen 418 393.7389 24.26112 L-Lysine 312 327.2161 -15.2161 lysopine 424 430.7171 -6.717114 magnesium chloride 1412 1412 -6.775736E-11 magnesium fluoride 2260 2264.887 -4.887122 magnesium nitrate 330 325.1129 4.887122 malathion 385 385 -6.936034E-10 maleic anhydride 202 230.7939 -28.7939 manganese 2061 2061 -1.591616E-11 Massoia lactone 287 256.1641 30.8359 MCPA 286.74 341.205 -54.46505 MDA 282 263.6879 18.31207 MDE 285 288.4448 -3.444801 MDMA 283 276.0664 6.933635 mecamylamine 72 72 -0.000000000358753 mechlorethamine 110 140.1274 -30.12743 meclizine 495 512.4208 -17.42083 mecloxamine 393 407.5668 -14.56676 melperone 376 332.0811 43.91885 menthol 212 193.1733 18.82672 l-menthone 208.5 225.1534 -16.65343 menthyl acetate 227 234.291 -7.290983 methyl levulinate 196 180.4459 15.55412 menthyl salicylate 362 362 -6.325536E-10 meparfynol 120.5 122.5364 -2.036447 mepazine 444 451.8884 -7.888358 mercury 356.73 356.73 -1.210765E-11 mescaline 312.1 345.4322 -33.33217 mesitene lactone 245 189.6218 55.3782 mesitylene 164.7 151.3759 13.32413 metconazole 285 285 -2.226557E-10 methacrylic acid 163 123.5494 39.45061 methane -162 -162 -7.563017E-11 methanediol 194 194 -0.000000000179682 methanesulfonic acid 167 132.7607 34.2393 methanethiol 6 19.96951 -13.96951 methanol 64.6 -1.847888 66.44788 methenamine 280 232.4599 47.54013 2-methoxyaniline 224 226.0716 -2.071571 3-methoxyaniline 251 248.9863 2.013706 4-methoxyaniline 243 248.9863 -5.986294 methoxychlor 346 411.0771 -65.07708 methoxyflurane 105 80.74337 24.25663 1-methoxyhexane 126.1 135.0225 -8.922538 1-Methoxy-2-hydroxypropane 119 127.8102 -8.810196 2-(methoxymethyl)-5-nitrofur104.5 104.5 -5.343281E-12 2-methoxy-5-methylphenyl iso288 292.8022 -4.802249 1-methoxy-2-methyl-2-propano115.5 126.5645 -11.06454 methoxymethyltrimethylsilane83 47.58924 35.41076 1-methoxynaphthalene 269 267.3027 1.697319 1-methoxy-4-nitrobenzene 277 248.8107 28.18934 4-methoxyphenethanol 335 277.2684 57.73164 o-methoxyphenol 205 212.0752 -7.07518 1-(p-methoxyphenyl)-2-propan269 251.7047 17.29528 2-methoxy-1-propanol 130 144.658 -14.65796 1-Methoxy-2-propanol acetate145.5 154.5464 -9.046384 methsuximide 346.4 352.9048 -6.504803 methyl acetate 57.5 82.55282 -25.05281 methylal 42 61.73239 -19.73239 methylamine -6 8.058788 -14.05879 2-methylaniline 201 200.2207 0.779246 3-methylaniline 203.3 221.7264 -18.42636 4-methylaniline 200.4 221.7264 -21.32637 N-methylaniline 196.25 172.4257 23.8243 methyl anthranilate 256 282.4811 -26.48111 N-methylbenzamide 291 227.4261 63.57388 2-methylbenzeneethanol 243.5 251.0191 -7.51908 methyl benzoate 199 218.5875 -19.58752 methyl bromide 3.5 22.77461 -19.27461 2-methylbutane 27.8 55.3047 -27.5047 2-methyl-1,3-butanediol 200 168.183 31.81697 2-methyl-1-butanol 130 124.8309 5.169109 2-methyl-2-butanol 102.4 90.93462 11.46538 3-methyl-1-butanol 131.1 139.8689 -8.768934 2-methylbutyl acetate 140 150.5801 -10.58007 methyl butyrate 102 121.9968 -19.99678 2-methylbutyric acid 176.5 131.5528 44.94723 methyl caprate 224 240.3252 -16.3252 methyl caproate 151 165.1011 -14.10112 methyl caprylate 192.9 204.2885 -11.38846 methyl cinnamate 261 247.6098 13.39024 methylcyclohexane 100.9 111.4116 -10.51155 4-methylcyclohexanemethanol 192 200.9167 -8.916654 methylcyclopentane 71.8 90.40566 -18.60566 methylene chloride 39.9 34.77174 5.128256 methyl ether -24.8 11.6355 -36.4355 methyl eugenol 254.7 265.7897 -11.08972 methyl formate 34 53.72901 -19.72901 N-methylglycine 185.1 178.3393 6.760697 2-methyl-2-heptanol 155 155.5366 -0.5366339 3-methyl-3-heptanol 163 155.5366 7.463366 6-methyl-2-heptanol 171.5 180.3074 -8.807352 2-methyl-2-heptene 122 125.3867 -3.386727 methylhexanamine 132.5 142.4053 -9.905332 2-methylhexane 90 100.3762 -10.37619 3-methylhexane 91 100.3762 -9.376188 methyl hexanoate 194.5 165.1011 29.39888 2-methyl-hexanoic acid 209.5 174.6571 34.84289 2-methyl-2-hexanol 141.5 135.0225 6.477463 3-methyl-3-hexanol 143 135.0225 7.977463 5-methyl-2-hexanol 149 159.7933 -10.79325 2-methyl-3-hexanone 131.5 134.741 -3.240984 5-methyl-2-hexanone 144 139.519 4.481022 methyl hydrazine 87 55.56253 31.43747 1-methylimidazole 198 114.4629 83.53715 2-methylimidazole 267.5 253.707 13.79295 4-methylimidazole 263 262.7364 0.2635897 1-methylindole 237.5 221.4296 16.07041 2-methylindole 273 286.7929 -13.79295 3-methylindole 265.5 238.9249 26.57515 5-methylindole 267 229.3507 37.64935 7-methylindole 266 234.3201 31.67989 methyl iodide 42.5 49.7164 -7.216403 methyl isoamyl ketone 145 139.519 5.481022 methyl isobutyl ketone 116.5 118.04 -1.540006 methyl isobutyrate 92.5 131.5528 -39.05277 methyl isocyanate 39.5 67.88623 -28.38623 methyl isopropyl ketone 94 95.43106 -1.431062 3-methylisoquinoline 251 243.7876 7.212452 methylisothiocyanate 119 82.24452 36.75547 methyl laurate 267 273.6044 -6.604375 methyl methacrylate 100.5 72.99858 27.50142 1-methyl-3-(4-methylpent-3-e279.5 274.6253 4.874726 methyl myristate 295 304.3595 -9.359506 1-methylnaphthalene 244.7 234.857 9.84295 2-methyl-1,5-naphthyridine 253 270.682 -17.68204 methyl nitrate 64.6 125.5923 -60.99232 methyl nitrite -12 -12 -0.000000000105489 methyl N-methylanthranilate 255 254.2862 0.7138305 2-methyloctanenitrile 213 190.1379 22.86209 methyl octanoate 194.5 204.2885 -9.788459 methyl paraben 275 289.3792 -14.37919 methyl parathion 335 362.6092 -27.60919 2-methylpentane 60.2 78.40543 -18.20543 3-methylpentane 64 78.40543 -14.40543 2-methyl-2,4-pentanediol 198 173.4524 24.54758 2-methyl-1-pentanol 148 146.3099 1.690137 2-methyl-2-pentanol 121 113.5436 7.456436 2-methyl-3-pentanol 128 113.5436 14.45644 3-methyl-2-pentanol 134 113.5436 20.45644 3-methyl-3-pentanol 123 113.5436 9.456435 4-methyl-1-pentanol 162.5 158.474 4.025987 4-methyl-2-pentanol 132 138.3143 -6.314282 3-methylphenol 202.2 203.8088 -1.608823 methyl phenoxyacetate 243 235.5651 7.434887 methyl phenylacetate 218 225.7439 -7.743872 1-methylpiperidine 106.5 125.2453 -18.74531 2-methylpropane -11.7 -6.583272 -5.116728 2-methyl-1-propanol 107.8 77.45123 30.34877 2-methyl-2-propanol 82.4 66.91777 15.48223 2-methylpropene -69 -69 -1.387832E-10 methyl propionate 80 108.0277 -28.02771 methyl propyl ether 39.1 66.91777 -27.81777 2-Methyl-4-propyl-1,3-oxathi219 212.4168 6.58317 4-Methyl-2-propyl-1,3-oxathi226.5 195.2957 31.2043 1-methylpyrazole 127 124.5452 2.454751 2-methylpyridine 129.4 156.7896 -27.3896 4-methylpyridine 145 145.4865 -0.4864853 N-methylpyrrole 112.5 95.56053 16.93947 N-methyl pyrrolidinone 202 170.8922 31.10785 2-methylresoricinol 264 237.6041 26.39591 methyl salicylate 222 269.4719 -47.47187 D-a-Methylserine 345.8 345.8 -2.921183E-10 methyl stearate 356 358.8596 -2.859646 alpha-methylstyrene 167 174.3293 -7.32935 methyl sulfide 38 33.94469 4.055314 methyl tert-butyl ether 55.2 90.93462 -35.73462 2-methyltetrahydrofuran 80.2 104.5566 -24.35662 methyl thiocyanate 132 82.24452 49.75547 methyltrichlorosilane 66 67.87544 -1.875439 methyltrimethoxysilane 102.5 105.3657 -2.865686 2-methylundecanal 171 234.1692 -63.16917 metolachlor 407 384.9565 22.04349 MGK Repellent 11 307 285.3206 21.67943 mitomycin C 534 541.2704 -7.270447 molinate 202 163.8833 38.1167 molybdenum trioxide 1155 1155 -5.570655E-11 monopotassium phosphate 400 400 -1.079457E-10 morpholine 128 104.6243 23.37567 MPTP 259 259.4686 -0.4685988 muscalure 378 356.7224 21.27755 muscone 328 319.0798 8.920197 mustard gas 216 183.3364 32.66359 myclobutanil 465 446.138 18.86199 myrcene 167 167.5198 -0.5198108 myristic acid 326.2 316.6895 9.510468 myristicin 276.5 276.9147 -0.4146684 myristyl alcohol 289 277.6313 11.36871 nafronyl 518 530.6781 -12.67808 naftifine 440 426.4502 13.54982 naphthalene 217.9 225.2482 -7.348181 1-naphthol 279 269.0271 9.972936 2-naphthol 285 284.6471 0.3528623 1-naphthylamine 300.8 282.7823 18.01772 2-naphthylamine 306 302.8188 3.181138 1-Naphthylmethanol 304 307.3691 -3.369137 beta-naphthyl methyl ether 274 256.7039 17.29615 2,6-dimethyl-4-heptylphenol 295 259.1303 35.86969 neon -246.046 -246.046 -1.213607E-11 neopentyl alcohol 113.5 90.93462 22.56538 nerol 225 170.7029 54.29707 neryl acetate 235 241.6265 -6.626527 nicametate 312 329.4233 -17.42333 nickel 2913 2913 -1.682565E-11 nicotine 247 260.66 -13.66001 nikethamide 298 295.7816 2.218394 nitric acid 121 82.95925 38.04075 nitric oxide -152 -152 1.634248E-11 2-nitroaniline 284 286.2386 -2.238541 4-nitroaniline 332 314.5398 17.46019 nitrobenzene 210.8 201.0932 9.706823 1-nitrobutane 153 161.7962 -8.796204 2-nitrobutane 139.5 161.7962 -22.2962 1-nitro-1-butene 147 166.7844 -19.78443 nitrocyclopentane 180 188.01 -8.009981 nitroethane 114.5 115.0087 -0.5087151 nitrofen 361 349.5242 11.47584 nitrogen -195.79 -195.79 1.004139E-10 nitrogen dioxide 21 -6.164358 27.16436 nitroglycerine 250 250 8.526513E-14 1-nitrohexane 180 203.2029 -23.20287 nitromethane 101.1 87.74936 13.35064 2-nitrophenol 216 268.8264 -52.82646 4-nitrophenol 279 288.312 -9.311945 1-nitropropane 131.1 139.2832 -8.183156 2-nitropropane 120 139.2832 -19.28316 1-nitrosopyrrolidine 214 173.406 40.59402 trans-beta-nitrostyrene 255 271.0816 -16.08165 2-nitrotoluene 225 238.0564 -13.05643 nitrous oxide -88.48 -88.48 6.102141E-11 nonacosane 443 408.5843 34.41571 nonanal 195 185.0807 9.91927 n-nonane 150.8 146.9215 3.878491 1-nonanol 213.3 213.5031 -0.2031209 2-nonylphenol 295 278.1859 16.81406 4-nonylphenol 180.5 268.7117 -88.21166 4-nonylphenol 180.5 268.7117 -88.21166 2-(4-nonylphenoxy)ethanol 385 360.2881 24.71192 norbornane 105.3 115.4162 -10.1162 norcamphor 170 183.0263 -13.02628 norcarane 116.5 115.4162 1.083795 normethadone 165.5 186.6178 -21.11777 norspermidine 235 240.3268 -5.326773 novembichin 114 114 -3.200711E-10 noxiptilin 162 182.7526 -20.7526 octachloronaphthalene 440 450.922 -10.92197 octadecane 317 291.9624 25.03761 1,3-octadiene 127.6 144.3703 -16.7703 octafluorocyclobutane -6 2.944896 -8.944896 octamethylcyclotetrasiloxane175.8 177.0842 -1.284142 octanal 171 166.2065 4.793507 n-octane 126 127.5555 -1.555489 octanoic acid 239 236.3747 2.625313 1-octanol 195.1 198.6328 -3.532751 2-octanol 177.5 186.4808 -8.980769 3-octanol 171 178.7581 -7.758109 4-octanol 175 195.8062 -20.80617 2-octanone 172.5 166.2065 6.293507 3-octanone 167.5 161.4285 6.071501 4-octanone 163 156.6505 6.349495 1-octene 122.5 131.5602 -9.060144 octoxynol-1 351 346.2657 4.734283 octoxynol-2 403 385.7578 17.2422 octoxynol-3 441 424.546 16.45398 octoxynol-5 513 500.0109 12.9891 octoxynol-7 578 572.6603 5.339656 octyl acetate 211 205.6669 5.333139 octyl methoxycinnamate 405 389.2209 15.77913 octyl nitrate 216 240.959 -24.95899 octyl phenyl ether 285 250.3371 34.66286 1-octyne 126.3 135.5648 -9.264796 2-octyne 137.6 135.5648 2.035206 3-octyne 133.1 135.5648 -2.464794 4-octyne 131.6 135.5648 -3.964794 oleamide 433 445.8915 -12.89149 oleamide DEA 525.6 510.7426 14.85739 oleamide MEA 496 483.2139 12.78611 oleamide MIPA 503.6 497.769 5.831064 oleamidopropyl dimethylamine504.8 506.5609 -1.760958 oleamine 364.4 347.3568 17.04314 oleic acid 360 366.2998 -6.299817 oleth-2 416 411.1915 4.808479 oleth-5 558 532.8248 25.17524 oleyl alcohol 334 326.5834 7.416596 orbencarb 351 344.7802 6.219786 oxaflozane 294 288.9505 5.049538 oxazole 69.5 92.39134 -22.89134 2-oxazolidone 220 192.1125 27.88754 oxepane 119 126.0356 -7.035586 oxetane 49.5 57.93082 -8.430821 oxirane 10.7 31.96415 -21.26414 2,2-oxybis-ethanol dibenzoat408 412.6854 -4.685414 oxyfluorfen 358.2 347.1368 11.0632 oxygen -182.962 -182.962 -9.947598E-12 ozone -112 -112 -4.513367E-11 palmatine 482.9 525.537 -42.63701 palmitamine 322.5 316.1845 6.315458 palmitic acid 351.5 338.4873 13.01266 pamaquine 470 463.8007 6.199332 panthenol 484 514.4949 -30.49496 pantothenic acid 551 539.014 11.986 paraldehyde 124 157.1575 -33.15755 parasorbic acid 228 191.0101 36.98993 parathion 375 383.189 -8.189002 PCNB 328 334.0928 -6.092828 pebulate 142 151.9051 -9.905065 PEG-6 378 384.6336 -6.633579 PEG-4 stearate 542 518.9068 23.0932 pelargonic acid 254.5 251.4644 3.035559 pelletierine 195 228.9149 -33.91494 pempidine 187 194.625 -7.624964 penbutolol 438.2 431.9797 6.220347 pendimethalin 330 376.082 -46.082 pentaborane 60.1 28.9373 31.1627 pentachlorobenzene 277 274.2333 2.76667 pentachloroethane 159.8 173.1586 -13.35856 pentachlorophenol 309.5 290.8047 18.69528 pentadecane 270.6 248.9922 21.60781 1,3-pentadiene 44 40.08746 3.91254 pentaerythritol tetranitrate426 430.9854 -4.985426 pentafluoroethane -48.5 -36.13087 -12.36912 2,4,6,8,10-pentamethylcyclop169 168.751 0.2489793 1,5-pentanediol 239 233.5587 5.441268 n-pentane 36 64.43025 -28.43025 3-pentanethiol 105 123.8447 -18.84471 pentanoic acid 185.4 186.0783 -0.6782672 1-pentanol 137.9 148.9945 -11.0945 2-pentanol 119.3 124.8309 -5.530888 3-pentanol 114.5 100.0602 14.43983 2-pentanone 102.2 104.5566 -2.356617 3-pentanone 101.9 104.5566 -2.656612 1-pentene 30.5 68.43491 -37.93491 2-pentene 36.4 68.43491 -32.0349 pentyl butyrate 186.4 180.4069 5.993135 pentyl pentanoate 207 193.3985 13.60153 pentyl propanoate 168.6 176.9712 -8.371235 1-pentyne 40.1 72.43956 -32.33957 pent-2-yne 56.1 72.43956 -16.33957 perazine 493 495.1609 -2.160936 perflubrodec 198 196.721 1.279042 perflubutane -1.9 2.041311 -3.941311 perfluorobutanesulfonic acid211 167.5813 43.41866 perfluoroheptane 82.5 77.42189 5.078107 perfluorohexane 56 53.31494 2.685061 perfluoro(2-methyl-3-pentano49 57.4068 -8.406797 perfluorononanoic acid 218 218.9894 -0.9894201 perfluorooctanesulfonyl fluo154 167.3186 -13.31856 perfluorooctanoic acid 192.4 197.2417 -4.841687 perilla ketone 196 224.5023 -28.50227 perillene 186 198.9201 -12.92012 perphenazine 580 562.1897 17.81032 alpha-phellandrene 171.5 159.7773 11.72267 beta-phellandrene 171.5 159.7773 11.72267 phenacylamine 251 232.9096 18.09041 phenanthrene 340 326.7808 13.21921 phencyclidine 136 137.8655 -1.86554 phendimetrazine 123 123 -3.391989E-10 phenelzine 281 235.0927 45.9073 phenethyl acetate 238.5 224.6696 13.83041 phenethyl alcohol 218.2 239.773 -21.57297 phenethylamine 194.75 211.8543 -17.10434 phenethyl propionate 238 253.6958 -15.69581 phenmetrazine 104 104 -2.584102E-10 phenol 181.8 198.4104 -16.6104 phenothiazine 371 339.1552 31.84484 phenothiol 165 177.4434 -12.44341 phenoxyethanol 245 254.3722 -9.372198 phentermine 205 205 -3.201137E-10 phenylacetaldehyde 195 193.7839 1.216106 phenyl acetate 195.5 194.7968 0.7032188 phenylacetic acid 265.5 273.4536 -7.953574 phenylacetone 215 210.2054 4.794549 phenyl acetylsalicylate 399 354.3573 44.64274 D-phenylalanine 307.5 331.0489 -23.54886 m-phenylenebis(methylamine) 273 225.1378 47.86218 p-phenylenediamine 267 294.1161 -27.11615 5-phenyl-1H-pyrazole 291.5 299.0244 -7.524401 o-phenylphenol 282 307.2943 -25.29432 3-phenylpropanol 241 252.1906 -11.19065 3-phenylpropionitrile 261 255.5235 5.476514 phenylpropyl ether 189.9 181.9795 7.920531 2-phenylpyrazole 251 247.903 3.096973 3-phenylpyridazine 384 377.5723 6.427712 2-phenylpyridine 269 289.0876 -20.08758 3-phenylpyridine 272 280.7255 -8.725505 phenyl salicylate 342 343.984 -1.983977 phenylsilane 120 113.6431 6.356936 phenyl sulfide 296 287.2546 8.745406 phosdiphen 447 444.7472 2.252843 phosgene 8.3 68.6517 -60.3517 phosphine -87.7 -61.06401 -26.63599 phosphorus pentachloride 490 490 -6.536993E-11 phosphorus pentasulfide 514 524.8804 -10.8804 phosphorus sesquioxide 408 408 -2.444267E-12 phosphorus trichloride 76.1 51.90841 24.19159 phosphorus trioxide 173.1 162.2196 10.8804 phosphoryl bromide 192 185.923 6.076978 phosphoryl chloride 105.8 77.43103 28.36898 phthalic anhydride 295 318.7186 -23.71855 phthalide 290 253.1714 36.82862 phytol 335 352.5286 -17.52859 picene 519 521.435 -2.435016 pimagedine 261 261 5.167067E-11 alpha-pinene 155.5 167.5198 -12.01981 beta-pinene 166 167.5198 -1.519811 piperalin 428 418.9169 9.083094 piperazine 145.5 114.196 31.30398 piperidine 106 111.2701 -5.270127 4-piperidinone 175 167.6307 7.36928 piroheptine 434.5 447.3596 -12.85965 plasmocid 448 446.8352 1.164764 potassium chloride 1420 1420 -7.548806E-11 potassium hydroxide 1327 1327 -1.402896E-10 potassium nitrate 400 400 -9.276846E-11 potassium thiocyanate 500 500 -5.252332E-11 pramiracetam 461 445.1015 15.89854 pretilachlor 442 432.1326 9.867423 primaquine 451 430.9057 20.09431 prochloraz 489 469.6577 19.34234 prodipine 378 377.763 0.2370052 proheptazine 356 374.7246 -18.72458 prolintane 300 295.0211 4.978851 promazine 413 423.6124 -10.61237 promethazine 191 188.6797 2.320347 promoxolane 247 280.1827 -33.1827 pronamide 341 399.4319 -58.43194 propachlor 290 298.5305 -8.530552 propane 42.1 16.82089 25.27911 1,3-propanediol 214.4 203.932 10.468 1,3-propanedithiol 169 135.6498 33.35019 1-propanethiol 67.8 76.23535 -8.435346 2-propanethiol 52.6 76.23535 -23.63535 propanidid 459 450.745 8.254979 propanil 370 317.7251 52.27493 1-propanol 97.2 53.43438 43.76562 2-propanol 82.3 53.43438 28.86562 propargyl alcohol 113.6 99.09859 14.50141 propenal 53 62.42726 -9.427263 propene -47.6 -47.6 -1.003855E-10 beta-propiolactone 162 164.7544 -2.75438 propiomazine 240 227.5556 12.44438 propionamide 213 213 -1.472529E-10 propionic acid 141.1 95.0361 46.06391 propionitrile 97.1 69.56905 27.53095 propiram 410 414.2088 -4.208817 propofol 250 237.6843 12.31565 1-propoxy-2-propanol 150 148.7454 1.254564 propyl acetate 101.5 103.243 -1.742961 n-propylamine 48 61.55974 -13.55974 n-propylbenzene 159.2 173.2629 -14.06286 propylene carbonate 242 224.6139 17.3861 propylene glycol 188 188 -2.902141E-10 propylene glycol butyl ether171.5 172.2705 -0.7704983 propylene glycol diacetate 190.5 190.3798 0.1202132 propylene glycol phenyl ethe242.7 236.7437 5.956347 propylene glycol stearate 448 430.4068 17.59318 R-(+)-propylene oxide 35 57.93082 -22.93082 S-(-)-propylene oxide 35 57.93082 -22.93082 propyl formate 81 105.3458 -24.34581 propylhexedrine 205 204.8513 0.1487389 1-Propyl-2-pyrrolidinone 227 197.8589 29.14107 2-propyn-1-amine 83 69.56905 13.43095 propyne -23.2 24.8302 -48.0302 prostacyclin 530 519.9357 10.06427 prosulfocarb 353 388.0469 -35.0469 prothipendyl 430 442.92 -12.92002 pulegone 224 229.6499 -5.649868 putrescine 159 161.0496 -2.049642 pyrazine 115.5 136.2767 -20.77671 pyrazole 187 168.3059 18.6941 pyrazolidine 138 110.3032 27.69676 pyrene 404 375.1677 28.83228 pyridate 545 541.6412 3.358851 pyridazine 222 229.5473 -7.547329 pyridine 115 142.1912 -27.1912 2-pyridinecarbonitrile 213.5 209.5873 3.912682 pyrimidine 123.5 146.3591 -22.85911 pyrithyldione 330 326.6818 3.318225 pyrocatechol 245 246.3482 -1.348168 pyrogallol 309 297.1042 11.89584 2-pyrone 207 162.2884 44.71159 4-pyrone 212.5 160.0733 52.42672 pyrovalerone 362 351.1423 10.85765 pyrrole 129.7 141.329 -11.62898 pyrrole-2-carboxylic acid 340 364.1253 -24.12532 pyrrolidine 87.5 89.061 -1.561006 2-pyrrolidone 245 222.3254 22.6746 1-pyrroline 88 93.06566 -5.065661 2-pyrroline 120 115.195 4.805009 3-pyrroline 90.5 85.32318 5.176819 pyruvic acid 165 137.6214 27.37861 quinaldine 246.5 252.8068 -6.306769 quinazoline 243 249.6581 -6.658043 quinoline 237.7 242.8171 -5.117127 quinoxaline 221 249.9991 -28.99907 quizalofop-ethyl 504 530.3252 -26.32518 radium 1737 1737 -1.546141E-11 radon -61.85 -83.32563 21.47563 resorcinol 280 273.5165 6.483529 retene 390 350.0681 39.93191 rhodinol 225 226.0921 -1.092111 rubidium chloride 1390 1390 -8.230927E-11 sabinene 163.5 216.1665 -52.66648 safrole 233 230.1378 2.862217 salicylaldehyde 196.5 229.8672 -33.36721 salicylic acid 373 341.6141 31.38587 salvinorin A 564 585.9396 -21.93965 sarin 147 124.0071 22.9929 SC-0224 110 110 -8.469669E-11 selegiline 92.5 80.60484 11.89516 selenium 685 685 -1.580247E-11 selenium disulfide -112 -112 -3.353762E-12 serinol 277 271.2861 5.713879 silane -112 -91.33494 -20.66506 silicon dioxide 2230 2233.864 -3.863564 silver 2162 2162 -1.682565E-11 silver chloride 1547 1547 -3.865352E-11 silver fluoride 1150 1150 -4.888534E-11 skatole 265 238.9249 26.07515 sodium acetate 881.4 894.18 -12.77995 sodium amide 400 400 -5.479706E-11 sodium bicarbonate 851 825.4401 25.5599 sodium carbonate 1633 1629.781 3.218608 sodium dichromate 400 400 -1.98952E-11 sodium laurate 140 137.7455 2.254448 sodium nitrate 380 395.8899 -15.88985 sodium oxide 1950 1950 -5.95719E-11 sodium perborate 140 140 -1.877822E-10 sodium sorbate 233 238.5818 -5.581766 sodium sulfate 1429 1429 1.818989E-11 Solvent Orange 2 465 457.4149 7.585153 sorbic acid 228 196.8613 31.13865 sotolon 184 230.3856 -46.38562 sparteine 325 336.766 -11.76603 spermine 346 343.7742 2.225789 spiropentane 39 72.43956 -33.43956 squalane 470 447.1492 22.85075 squalene 429 471.1772 -42.17718 stannous chloride 623 623 2.637535E-11 stannous fluoride 850 850 -3.751666E-11 stearamine 346.8 343.3522 3.447792 stearic acid 383 358.0189 24.98111 trans-stilbene 306.5 290.2153 16.28468 Stoddard solvent 195 183.5101 11.48987 styrene 145 162.8069 -17.80685 succinic anhydride 261 249.0447 11.9553 succinimide 287.5 317.5943 -30.09428 sucrose 697 675.2057 21.7943 Sudan II 478 456.9059 21.09406 sulfanilamide 400.5 356.6826 43.81738 sulfolane 285 315.1933 -30.19325 sulfonmethane 300 330.1359 -30.13591 sulfur dioxide -10 53.2501 -63.2501 sulfur hexafluoride -50.8 -67.71709 16.9171 sulfuric acid 337 337 -1.828653E-10 sulfur mustard 217 183.3364 33.66359 sulfur trioxide 45 91.83074 -46.83074 tantalum carbide 4780 4780 7.639755E-11 tantalum(V) chloride 239.4 239.4 -1.205649E-10 tantalum(V) fluoride 229.5 229.5 -0.000000000166466 TCA 196.5 154.5982 41.90178 teflurane 8 28.38462 -20.38462 terodiline 391 368.853 22.14702 cis-terpin 258 226.8361 31.16395 alpha-terpineol 217.5 197.6697 19.83028 beta-terpineol 210 197.6697 12.33028 terpinolene 187 167.5198 19.48019 2-tert-butylphenol 223 216.024 6.975978 4-tert-butylphenol 237 223.1519 13.84815 tetraborane 19 12.45899 6.541014 1,2,3,4-tetrachlorobenzene 254 245.5171 8.482877 1,2,3,5-tetrachlorobenzene 246 239.8706 6.129409 1,2,4,5-tetrachlorobenzene 244.5 239.8706 4.629409 1,1,2,2-tetrachloroethane 138 136.5993 1.400666 tetrachloroethylene 121.3 140.604 -19.30399 tetrachlorosilane 57.6 59.29494 -1.694945 tetracosane 324 363.2982 -39.29818 tetradecane 253.5 233.528 19.97203 1-tetradecene 233 237.5326 -4.532621 tetraethylene glycol 327.3 307.4777 19.82233 tetraethylene glycol diethyl301 278.4391 22.56087 tetraethylene glycol dimethy275 256.6647 18.33526 tetraethylenepentamine 341.5 325.1439 16.35607 tetraethyllead 84.5 84.5 1.967919E-10 tetraethyl orthosilicate 167.5 204.8599 -37.35994 1,1,1,2-tetrafluoroethane -26 -30.83222 4.832215 1,3,3,3-Tetrafluoropropene -19 -0.3690975 -18.6309 2,3,3,3-tetrafluoro-1-propen-30 -0.3690975 -29.6309 trans-1,3,3,3-tetrafluoro-1--19 -0.3690975 -18.6309 tetrahydrofuran 65 81.94767 -16.94767 tetrahydronaphthalene 207 197.7317 9.268266 tetrahydropyran 88 104.5566 -16.55661 tetrahydrothiophene 119 104.7486 14.25136 tetralin 207 197.7317 9.268266 tetralin-5-ol 267 238.1136 28.88645 2,2,5,5-tetramethylhexane 139 142.3017 -3.301721 2,2,7,7-tetramethyloctane 185 183.4562 1.5438 tetramethylsilane 26.6 -1.524075 28.12407 1,1,3,3-tetramethylurea 177 151.0978 25.90219 tetranitromethane 126 126 -1.593889E-10 thianaphthene 221.5 229.0302 -7.530211 thiazole 117.5 106.7496 10.75037 thietane 94.5 80.24001 14.26 thiirane 56 53.78154 2.218458 thimerosal 356.7 356.7 -3.037712E-10 thiobencarb 351 344.7802 6.219786 thioctic acid 362 363.4845 -1.484533 thiodiglycol 282 290.5342 -8.534236 thiomorpholine 166.87 120.458 46.41202 thiophene 84 97.27299 -13.27299 thiophenol 169 179.5149 -10.51486 thiophosphoryl chloride 125 111.3229 13.67713 thiopropazate 584 584.8862 -0.8862025 thiram 285 313.3999 -28.39986 L-Threo-B-hydroxyleucine 319 293.0013 25.99872 thujone 201 229.6499 -28.64987 thymol 232.5 214.9072 17.59278 tilidine 96 96 -4.012861E-10 tin 2602 2602 -1.318767E-11 tin dioxide 1850 1850 2.205525E-11 tiocarbazil 373 328.3086 44.69144 titanium carbide 4820 4820 9.276846E-10 titanium chloride 960 960 -3.171863E-11 titanium isopropoxide 232 265.3754 -33.37537 titanium tetrachloride 136.4 136.4 -3.004175E-11 tofenacin 353 364.2606 -11.26059 p-tolualdehyde 204.5 182.8147 21.68534 toluene 111 138.6536 -27.6536 toluene 2,4-diisocyanate 251 325.7828 -74.78278 o-toluic acid 258.5 264.0891 -5.589057 p-toluic acid 274.5 256.9268 17.57316 p-toluidine 200.5 221.7264 -21.22636 p-tolunitrile 217.5 194.9251 22.5749 transfluthrin 354 335.0909 18.90916 tremetone 338 296.969 41.03096 triacetin 259 273.1834 -14.18339 triacontanyl palmitate 645 663.4271 -18.42705 triacontyl acetate 436 421.0421 14.95794 triallate 117 117 -3.482938E-10 triaziflam 540 510.334 29.66603 1,3,5-triazine 114 147.0352 -33.03525 1,2,3-triazole 208 219.1889 -11.18891 1,2,4-triazole 260 259.9808 0.01920999 tribromoethane 153 168.0129 -15.01294 tribromoethanol 199 205.8559 -6.855897 2,4,6-tribromo-m-cresol 281 311.6441 -30.6441 tributyl citrate 390 376.2025 13.79747 tributyl phosphate 289 300.0651 -11.0651 tributylphosphine 240 240 -5.820482E-10 tricamba 353 354.3952 -1.395227 trichlorfon 269 245.1839 23.81608 trichloroacetic acid 196 154.5982 41.40178 2,4,6-trichloroanisole 246 242.1288 3.871179 1,2,3-trichlorobenzene 218.5 216.1877 2.312255 1,2,4-trichlorobenzene 214.4 210.8478 3.552196 1,3,5-trichlorobenzene 208 205.5079 2.492149 1,1,1-trichloroethane 74 100.0401 -26.04011 2,2,2-trichloroethanol 153 124.8251 28.17495 trichloroethylene 87.2 104.0448 -16.84476 trichlorofluoromethane 23.77 56.1498 -32.3798 2,4,6-trichlorophenol 246 230.2928 15.70721 trichlorosilane 32 21.63747 10.36253 1,1,2-trichlorotriflouroetha47.5 52.84922 -5.349217 tricresyl phosphate 476 470.3438 5.656188 tridecane 234 217.4715 16.52855 triethanolamine 335.4 325.6647 9.735303 triethylaluminium 129 122.1049 6.895108 triethylamine 88.8 92.20243 -3.402426 triethylborane 95 87.68877 7.311232 triethyl citrate 294 343.018 -49.01798 triethylene glycol 288 267.8439 20.15609 triethylene glycol dibenzoat443 445.2839 -2.283876 triethylene glycol dimethacr155 152.2499 2.750142 triethylene glycol dimethyl 216 201.9991 14.00092 triethylene glycol ethyl eth255.8 237.5032 18.29682 triethyl phosphate 215.5 212.0984 3.40162 triethylsilanol 99 76.90483 22.09517 triflic acid 162 119.0778 42.92225 trifloxystrobin 312 310.6864 1.313575 trifluoperazine 506 496.2072 9.792819 trifluoroacetic acid 72.4 55.14059 17.25942 2,2,2-trifluoroethanol 73.6 12.3094 61.2906 trifluoromethylbenzene 102.1 126.4366 -24.33664 triisopropanolamine 305 319.9736 -14.97361 trimethadione 79 79 -1.189733E-10 N-(3-(Trimethoxysilyl)propyl240 240 -3.655884E-10 trimethylaluminium 130 130 -4.133085E-10 trimethylamine 5 36.00914 -31.00914 1,2,3-trimethylbenzene 176.1 162.7106 13.38935 1,2,4-trimethylbenzene 169.3 160.13 9.170033 (1,7,7-trimethylbicyclo(2.2.318.33 300.416 17.91398 trimethylborane -20.2 12.55985 -32.75985 trimethylcyclododeca-5,9-die289.5 280.716 8.783991 alpha,3,3-trimethyl-1-cycloh228.5 244.8159 -16.31589 1-(2,4,4-trimethyl-2-cyclohe260 259.5761 0.4238927 2,3,4-trimethylheptane 162 149.3324 12.66757 2,3,4-trimethylhexane 138.5 128.3265 10.17346 3,5,5-trimethylhexyl acetate193 207.1816 -14.18161 2,3,3-trimethylindan-1-one 260 260 1.424496E-10 trimethylolpropane 289 293.8338 -4.833804 2,3,4-trimethylpentane 113.5 106.3558 7.144215 2,2,4-trimethyl-1,3-pentaned232 201.7576 30.24239 2,2,4-trimethyl-1,3-pentaned280 348.3 -68.30001 2,2,4-trimethylpentanol 158 167.6031 -9.603051 1,1,3-trimethyl-3-phenylinda308.5 308.5 2.294769E-10 trimethyl phosphate 197 160.2421 36.75792 trimethylsilanol 99 20.62245 78.37755 trimipramine 412 432.4022 -20.40222 trimyristin 704 692.3236 11.67637 trinactin 910 846.8792 63.12081 triphenylene 438 446.4421 -8.442108 triphenylmethane 359 365.6305 -6.630472 triphenyl phosphine oxide 360 366.3393 -6.339288 tripropylamine 156.5 145.4108 11.0892 trisilane 53 53 -1.918465E-10 tropane 168 170.6793 -2.679264 tropinone 217 226.0563 -9.056285 tuamnoheptane 142.1 148.6948 -6.594769 tungsten 5828 5828 -3.45608E-11 tungsten carbide 6000 5999.569 0.4306556 tungsten hexachloride 346.7 346.7 -6.309619E-11 tungsten hexafluoride 17.1 31.74229 -14.64229 tungsten trioxide 1700 1700 -7.412382E-11 tybamate 441 477.3013 -36.30125 tymazoline 413 387.1712 25.82881 tyramine 275 266.3106 8.689383 L-tyrosine 385 391.1416 -6.141592 m-Tyrosine 387 391.1416 -4.141592 tyrosol 357 357 -4.951062E-11 ubenimex 605 596.3943 8.605633 ujothion 472 483.5551 -11.55516 ulipristal 638.5 638.5 -1.000444E-10 umespirone 700 715.0065 -15.00655 undecanal 223 220.6858 2.314226 undecane 195 183.5101 11.48987 1-undecanol 243 241.1004 1.899575 2-undecanol 230 240.9601 -10.96005 2-undecanone 231.5 220.6858 10.81423 10-undecenal 235 225.1822 9.817784 undecylenic acid 275 287.7814 -12.78144 urethane 183 128.0003 54.99968 urushiol 462 463.1289 -1.128881 delta-valerolactam 256 244.0427 11.95727 delta-valerolactone 227 203.276 23.724 gamma-valerolactone 207.5 184.4939 23.00606 valproic acid 220 252.2509 -32.25091 valpromide 275 269.5774 5.422577 Vancide TH 206 230.0112 -24.0112 vanilla cresol 244 234.018 9.982017 vanillic acid 353 384.3859 -31.38587 vanillin 285 270.3125 14.68749 vanillyl alcohol 293 296.3766 -3.376607 vanitiolide 411 402.6296 8.370413 d-verbenone 227.5 206.6626 20.8374 vernolate 150 151.9776 -1.977628 viminol 162.5 162.5 -4.753247E-10 vinyl acetate 72.5 85.74664 -13.24663 vinyl chloride -13 30.92631 -43.92631 vinylene carbonate 162 206.3489 -44.34893 vitamin E [a-tocopherol] 210 211.7508 -1.750788 VX 300 326.6943 -26.69427 water 100 100 -4.895639E-11 xanthene 311 326.3709 -15.37089 xenon -108.1 -83.32563 -24.77437 xenon -108.099 -83.32563 -24.77337 m-xylene 139.1 143.7884 -4.68839 o-xylene 144.5 153.1557 -8.655665 p-xylene 138.3 143.7884 -5.488393 xylitol 495 484.0183 10.98165 zinc 907 907 -1.239187E-11 zirconium 4409 4409 -6.366463E-12 zotepine 478 492.2639 -14.26393 zoxazolamine 317 317 1.028866E-11 ____________________________________________________________________ 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: 9:12:05 AM 2/26/2018 ;