Chemistry:LFER solvent coefficients (data page)

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Short description: Chemical data page

This page provides supplementary data and solvent coefficients for linear free-energy relationships.

Partition between water and organic solvents

The LFER used to obtain partition coefficients that uses the systems below takes the form log Ps = c + eE + sS + aA + bB + vV

Coefficients for partition between water and solvents
wet/dry solvent c e s a b v source
w 1-butanol 0.376 0.434 -0.718 -0.097 -2.350 2.682 [1]
w 1-pentanol 0.185 0.367 -0.732 0.105 -3.100 3.395 [1]
w 1-hexanol -0.006 0.460 -0.940 0.142 -3.284 3.792 [1]
w 1-heptanol 0.041 0.497 -0.976 0.030 -3.438 3.859 [1]
w 1-octanol 0.088 0.562 -1.054 0.034 -3.460 3.814 [1]
w 1-nonanol -0.041 0.562 -1.103 0.090 -3.540 3.922 [1]
w 1-decanol -0.136 0.542 -0.989 0.046 -3.722 3.996 [1]
w isobutanol 0.249 0.480 -0.639 -0.050 -2.284 2.758 [1]
w/d olely alcohol -0.096 0.148 -0.841 -0.438 -4.040 4.125 [1]
w/d dichloromethane 0.319 0.102 -0.187 -3.058 -4.090 4.324 [1]
w/d trichloromethane 0.191 0.105 -0.403 -3.112 -3.514 4.395 [1]
w/d tetrachloromethane 0.199 0.523 -1.159 -3.560 -4.594 4.618 [1]
w/d 1,2-dichloroethane 0.183 0.294 -0.134 -2.801 -4.291 4.180 [1]
w/d 1-chlorobutane 0.222 0.273 -0.569 -2.918 -4.883 4.456 [1]
w/d butane 0.297 -0.005 -1.584 -3.188 -4.567 4.562 [1]
w/d pentane 0.369 0.386 -1.568 -3.535 -5.215 4.514 [1]
w/d hexane 0.333 0.56 -1.71 -3.578 -4.939 4.463 [2]
w/d heptane 0.297 0.643 -1.755 -3.571 -4.946 4.488 [2]
w/d octane 0.231 0.738 -1.84 -3.585 -4.907 4.502 [2]
w/d nonane 0.240 0.619 -1.713 -3.532 -4.921 4.482 [1]
w/d decane 0.186 0.722 -1.741 -3.449 -4.97 4.476 [2]
w/d undecane 0.058 0.603 -1.661 -3.421 -5.120 4.619 [1]
w/d dodecane 0.114 0.668 -1.644 -3.545 -5.006 4.459 [1]
w/d hexadecane 0.087 0.667 -1.617 -3.587 -4.869 4.433 [1]
w/d cyclohexane 0.159 0.784 -1.678 -3.740 -4.929 4.577 [1]
w/d methylcyclohexane 0.246 0.782 -1.982 -3.517 -4.293 4.528 [1]
w/d isooctane 0.32 0.511 -1.685 -3.687 -4.811 4.399 [3]
d 1-hexadecene 0.116 0.706 -1.616 -3.181 -4.796 4.322 [4]
d 1,9-decadiene 0.104 0.615 -1.796 -3.07 -4.291 4.518 [4]
w/d benzene 0.142 0.464 -0.588 -3.099 -4.625 4.491 [1]
w/d toluene 0.125 0.431 -0.644 -3.002 -4.748 4.524 [5]
w/d ethylbenzene 0.093 0.467 -0.723 -3.001 -4.844 4.514 [5]
w/d fluorobenzene 0.139 0.152 -0.374 -3.030 -4.601 4.540 [1]
w/d chlorobenzene 0.065 0.381 -0.521 -3.183 -4.700 4.614 [1]
w/d bromobenzene -0.017 0.436 -0.424 -3.174 -4.558 4.445 [1]
w/d iodobenzene -0.192 0.298 -0.308 -3.213 -4.653 4.588 [1]
w/d nitrobenzene -0.196 0.537 0.042 -2.328 -4.608 4.314 [1]
w diethyl ether 0.248 0.561 -1.016 -0.226 -4.553 4.075 [1]
w diisopropyl ether 0.472 0.413 -0.745 -0.632 -5.251 4.059 [1]
w dibutyl ether 0.252 0.677 -1.506 -0.807 -5.249 4.815 [1]
w o-nitrophenyloctyl ether 0.121 0.600 -0.459 -2.246 -3.879 3.574 [1]
w ethyl acetate 0.441 0.591 -0.699 -0.325 -4.261 3.666 [1]
w n-butyl acetate -0.475 0.428 -0.094 -0.241 -4.151 4.046 [1]
w PGDP 0.256 0.501 -0.828 -1.022 -4.640 4.033 [1]
w methyl isobutyl ketone 0.383 0.801 -0.831 -0.121 -4.441 3.876 [1]
w/d olive oil -0.035 0.574 -0.798 -1.422 -4.984 4.210 [1]
w/d carbon disulfide 0.047 0.686 -0.943 -3.603 -5.818 4.921 [1]
w/d isopropyl myristate -0.605 0.930 -1.153 -1.682 -4.093 4.249 [1]
w/d triolein 0.385 0.983 -2.083 -2.007 -3.452 4.072 [1]
d methanol 0.276 0.334 -0.714 0.243 -3.32 3.549 [6]
d ethanol/water(10:90)vol -0.173 -0.023 -0.001 0.065 -0.372 0.454 [7]
d ethanol/water(20:80)vol -0.252 0.043 -0.040 0.096 -0.832 0.916 [7]
d ethanol/water(30:70)vol -0.269 0.107 -0.098 0.133 -1.316 1.414 [7]
d ethanol/water(40:60)vol -0.221 0.131 -0.159 0.171 -1.809 1.918 [7]
d ethanol/water(50:50)vol -0.142 0.124 -0.252 0.251 -2.275 2.415 [7]
d ethanol/water(60:40)vol -0.04 0.138 -0.335 0.293 -2.675 2.812 [7]
d ethanol/water(70:30)vol 0.063 0.085 -0.368 0.311 -2.936 3.102 [7]
d ethanol/water(80:20)vol 0.172 0.175 -0.465 0.26 -3.212 3.323 [7]
d ethanol/water(90:10)vol 0.243 0.213 -0.575 0.262 -3.45 3.545 [7]
d ethanol 0.222 0.471 -1.035 0.326 -3.596 3.857 [6]
d 1-propanol 0.139 0.405 -1.029 0.247 -3.767 3.986 [6]
d 1-butanol 0.165 0.401 -1.011 0.056 -3.958 4.044 [6]
d 1-pentanol 0.150 0.536 -1.229 0.141 -3.864 4.077 [6]
d 1-hexanol 0.115 0.492 -1.164 0.054 -3.978 4.131 [6]
d 1-heptanol 0.035 0.398 -1.063 0.002 -4.342 4.317 [6]
d 1-octanol -0.034 0.489 -1.044 -0.024 -4.235 4.218 [1]
d 1-decanol -0.058 0.616 -1.319 0.026 -4.153 4.279 [6]
d 2-propanol 0.099 0.343 -1.049 0.406 -3.827 4.033 [8]
d 2-methyl-1-propanol 0.188 0.354 -1.127 0.016 -3.568 3.968 [8]
d 2-butanol 0.127 0.253 -0.976 0.158 -3.882 4.114 [8]
d 2-methyl-2-propanol 0.211 0.171 -0.947 0.331 -4.085 4.109 [8]
d 3-methyl-1-butanol 0.073 0.36 -1.273 0.09 -3.77 4.399 [8]
d 2-pentanol 0.115 0.455 -1.331 0.206 -3.745 4.201 [1]
d ethylene glycol -0.243 0.695 -0.670 0.726 -2.399 2.670 [1]
d trifluoroethanol 0.395 -0.094 -0.594 -1.280 -1.274 3.088 [1]
d THF 0.223 0.363 -0.384 -0.238 -4.932 4.45 [9]
d 1,4-dioxane 0.123 0.347 -0.033 -0.582 -4.81 4.11 [9]
d diethyl ether 0.350 0.358 -0.820 -0.588 -4.956 4.350 [10]
d dibutyl ether 0.176 0.394 -0.985 -1.414 -5.357 4.524 [10]
d methyl t-butyl ether 0.341 0.307 -0.817 -0.618 -5.097 4.425 [10]
d methyl acetate 0.351 0.223 -0.150 -1.035 -4.527 3.972 [1]
d ethyl acetate 0.328 0.369 -0.446 -0.700 -4.904 4.150 [1]
d butyl acetate 0.248 0.356 -0.501 -0.867 -4.973 4.281 [1]
d propanone 0.313 0.312 -0.121 -0.608 -4.753 3.942 [1]
d butanone 0.246 0.256 -0.080 -0.767 -4.855 4.148 [1]
d cyclohexanone 0.038 0.225 0.058 -0.976 -4.842 4.315 [1]
d dimethylformamide -0.305 -0.058 0.343 0.358 -4.865 4.486 [1]
d dimethylacetamide -0.271 0.084 0.209 0.915 -5.003 4.557 [1]
d diethylacetamide 0.213 0.034 0.089 1.342 -5.084 4.088 [1]
d dibutylformamide 0.332 0.302 -0.436 0.358 -4.902 3.952 [1]
d N-methylpyrolidinone 0.147 0.532 0.225 0.840 -4.794 3.674 [1]
d N-methyl-2-piperidone 0.056 0.332 0.257 1.556 -5.035 3.983 [1]
d N-formylmorpholine -0.032 0.696 -0.062 0.014 -4.092 3.405 [1]
d N-methylformamide 0.114 0.407 -0.287 0.542 -4.085 3.471 [1]
d N-ethylformamide 0.220 0.034 -0.166 0.935 -4.589 3.730 [1]
d N-methylacetamide 0.090 0.205 -0.172 1.305 -4.589 3.833 [1]
d N-ethylacetamide 0.284 0.128 -0.442 1.180 -4.728 3.856 [1]
d formamide -0.171 0.070 0.308 0.589 -3.152 2.432 [1]
d acetonitrile 0.413 0.077 0.326 -1.566 -4.391 3.364 [1]
d benzonitrile 0.097 0.285 0.059 -1.605 -4.562 4.028 [11]
d nitromethane 0.023 -0.091 0.793 -1.463 -4.364 3.460 [1]
d DMSO -0.194 0.327 0.791 1.260 -4.540 3.361 [1]
d tributylphosphate 0.327 0.570 -0.837 -1.069 -4.333 3.919 [1]
d m-xylene 0.122 0.377 -0.603 -2.981 -4.961 4.535 [12]
d o-xylene 0.083 0.518 -0.813 -2.884 -4.821 4.559 [12]
d p-xylene 0.166 0.477 -0.812 -2.939 -4.874 4.532 [12]
d sulfolane 0.000 0.147 0.601 -0.381 -4.541 3.29 [13]
n/a gas–water -0.994 0.577 2.549 3.813 4.841 -0.869 [1]
n/a gas–water (37C) -1.064 0.588 2.572 3.591 4.341 -0.971 [1]
n/a gas–saline (37C) -1.203 0.486 2.437 4.031 4.316 -0.745 [1]
wet/dry solvent c e s a b v source

Partition between gas phase and organic solvents

The LFER used to obtain partition coefficients that uses the systems below takes the form log Ks = c + eE + sS + aA + bB + lL

Coefficients for partition between given gas phase and solvent
wet/dry solvent c e s a b l source
w Butan-1-ol -0.095 0.262 1.396 3.405 2.565 0.523 [1]
w Pentan-1-ol -0.107 -0.001 1.188 3.614 1.671 0.721 [1]
w Hexan-1-ol -0.302 -0.046 0.880 3.609 1.785 0.824 [1]
w Heptan-1-ol -0.159 0.018 0.825 3.539 1.425 0.830 [1]
w Octan-1-ol -0.222 0.088 0.701 3.478 1.477 0.851 [1]
w Nonan-1-ol -0.197 0.141 0.694 3.616 1.299 0.827 [1]
w Decan-1-ol -0.302 0.233 0.741 3.531 1.177 0.835 [1]
w Isobutanol 0.000 0.000 0.000 0.000 0.000 0.000 [1]
w/d Oleyl alcohol -0.268 -0.392 0.800 3.117 0.978 0.918 [1]
w/d Dichloromethane 0.192 -0.572 1.492 0.460 0.847 0.965 [1]
w/d Trichloromethane 0.157 -0.560 1.259 0.374 1.333 0.976 [1]
w/d Tetrachloromethane 0.217 -0.435 0.554 0.000 0.000 1.069 [1]
w/d 1,2-Dichloroethane 0.017 -0.337 1.600 0.774 0.637 0.921 [1]
w/d 1-Chlorobutane 0.130 -0.581 1.114 0.724 0.000 1.016 [1]
w/d Butane 0.291 -0.360 0.091 0.000 0.000 0.959 [1]
w/d Pentane 0.335 -0.276 0.000 0.000 0.000 0.968 [1]
w/d Hexane 0.292 -0.169 0.000 0.000 0.000 0.979 [1]
w/d Heptane 0.275 -0.162 0.000 0.000 0.000 0.983 [1]
w/d Octane 0.215 -0.049 0.000 0.000 0.000 0.967 [1]
w/d Nonane 0.200 -0.145 0.000 0.000 0.000 0.980 [1]
w/d Decane 0.156 -0.143 0.000 0.000 0.000 0.989 [1]
w/d Undecane 0.113 0.000 0.000 0.000 0.000 0.971 [1]
w/d Dodecane 0.053 0.000 0.000 0.000 0.000 0.986 [1]
w/d Hexadecane 0.000 0.000 0.000 0.000 0.000 1.000 [1]
w/d Cyclohexane 0.163 -0.110 0.000 0.000 0.000 1.013 [1]
w/d Methylcyclohexane 0.318 -0.215 0.000 0.000 0.000 1.012 [1]
w/d Isooctane 0.264 -0.230 0.000 0.000 0.000 0.975 [1]
w/d Benzene 0.107 -0.313 1.053 0.457 0.169 1.020 [1]
w/d Toluene 0.121 -0.222 0.938 0.467 0.099 1.012 [1]
w/d Fluorobenzene 0.181 -0.621 1.432 0.647 0.000 0.986 [1]
w/d Chlorobenzene 0.064 -0.399 1.151 0.313 0.171 1.032 [1]
w/d Bromobenzene -0.064 -0.326 1.261 0.323 0.292 1.002 [1]
w/d Iodobenzene -0.171 -0.192 1.197 0.245 0.245 1.002 [1]
w/d Nitrobenzene -0.295 0.121 1.682 1.247 0.370 0.915 [1]
w Diethylether 0.206 -0.169 0.873 3.402 0.000 0.882 [1]
w Dipropylether 0.065 -0.202 0.776 3.074 0.000 0.948 [1]
w Diisopropylether 0.114 -0.032 0.685 3.108 0.000 0.940 [1]
w Dibutylether 0.369 -0.216 0.026 2.626 -0.499 1.124 [1]
w Ethyl acetate 0.130 0.031 1.202 3.199 0.463 0.828 [1]
w n-Butyl acetate -0.664 0.061 1.671 3.373 0.824 0.832 [1]
w Methyl isobutyl ketone 0.244 0.183 0.987 3.418 0.323 0.854 [1]
w/d Olive oil -0.159 -0.277 0.904 1.695 -0.090 0.876 [1]
w/d Carbon disulfide 0.101 0.251 0.177 0.027 0.095 1.068 [1]
w/d Triolein 0.147 0.254 -0.246 1.520 1.473 0.918 [1]
d Methanol -0.004 -0.215 1.173 3.701 1.432 0.769 [1]
d Ethanol 0.012 -0.206 0.789 3.635 1.311 0.853 [1]
d Propan-1-ol -0.028 -0.185 0.648 4.022 1.043 0.869 [1]
d Butan-1-ol -0.039 -0.276 0.539 3.781 0.995 0.934 [1]
d Pentan-1-ol -0.042 -0.277 0.526 3.779 0.983 0.932 [1]
d Hexan-1-ol -0.035 -0.298 0.626 3.726 0.729 0.936 [1]
d Heptan-1-ol -0.062 -0.168 0.429 3.541 1.181 0.927 [1]
d Octan-1-ol -0.147 -0.214 0.561 3.507 0.749 0.943 [1]
d Decan-1-ol -0.136 -0.068 0.325 3.674 0.767 0.947 [1]
d Propan-2-ol -0.062 -0.327 0.707 4.024 1.072 0.886 [1]
d Isobutanol 0.012 -0.407 0.670 3.645 1.283 0.895 [1]
d s-Butanol -0.017 -0.376 0.852 3.740 1.161 0.867 [1]
d t-Butanol 0.071 -0.538 0.818 3.951 0.823 0.905 [1]
d 3-Methylbutan-1-ol -0.014 -0.341 0.525 3.666 1.096 0.925 [1]
d 2-Pentanol -0.031 -0.325 0.496 3.792 1.024 0.934 [1]
d Ethylene glycol -0.876 0.278 1.431 4.584 2.525 0.558 [1]
d Trifluoroethanol -0.092 -0.547 1.339 2.213 3.807 0.645 [1]
d Diethylether 0.288 -0.347 0.775 2.985 0.000 0.973 [1]
d THF 0.189 -0.347 1.238 3.289 0.000 0.982 [1]
d Dioxane -0.034 -0.354 1.674 3.021 0.000 0.919 [1]
d Dibutylether 0.165 -0.421 0.760 2.102 -0.664 1.002 [1]
d Methyl t-butyl ether 0.278 -0.489 0.801 2.495 0.000 0.993 [1]
d Methyl acetate 0.129 -0.447 1.675 2.625 0.213 0.874 [1]
d Ethyl acetate 0.182 -0.352 1.316 2.891 0.000 0.916 [1]
d n-Butyl acetate 0.147 -0.414 1.212 2.623 0.000 0.954 [1]
d Propanone 0.127 -0.387 1.733 3.060 0.000 0.866 [1]
d Butanone 0.112 -0.474 1.671 2.878 0.000 0.916 [1]
d Cyclohexanone -0.086 -0.441 1.725 2.786 0.000 0.957 [1]
d Dimethylformamide -0.391 -0.869 2.107 3.774 0.000 1.011 [1]
d Dimethylacetamide -0.308 -0.736 1.802 4.361 0.000 1.028 [1]
d Diethylacetamide -0.075 -0.434 1.911 4.801 0.000 0.899 [1]
d Dibutylformamide -0.002 -0.239 1.402 4.029 0.000 0.900 [1]
d N-Methylpyrrolidinone -0.128 -0.029 2.217 4.429 0.000 0.777 [1]
d N-Methyl-2-piperidone -0.264 -0.171 2.086 5.056 0.000 0.883 [1]
d N-Formylmorpholine -0.437 0.024 2.631 4.318 0.000 0.712 [1]
d N-Methylformamide -0.249 -0.142 1.661 4.147 0.817 0.739 [1]
d N-Ethylformamide -0.220 -0.302 1.743 4.498 0.480 0.824 [1]
d N-Methylacetamide -0.197 -0.175 1.608 4.867 0.375 0.837 [1]
d N-Ethylacetamide -0.018 -0.157 1.352 4.588 0.357 0.824 [1]
d Formamide -0.800 0.310 2.292 4.130 1.933 0.442 [1]
d Acetonitrile -0.007 -0.595 2.461 2.085 0.418 0.738 [1]
d Nitromethane -0.340 -0.297 2.689 2.193 0.514 0.728 [1]
d DMSO -0.556 -0.223 2.903 5.036 0.000 0.719 [1]
d Tributylphosphate 0.097 -0.098 1.103 2.411 0.588 0.844 [1]
n/a Gas–water -1.271 0.822 2.743 3.904 4.814 -0.213 [1]
n/a Gas–water (37C) -1.347 0.928 2.795 3.717 4.297 -0.254 [1]
n/a Gas–saline (37C) -1.442 0.765 2.611 4.084 4.316 -0.194 [1]
wet/dry solvent c e s a b l source

References

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