LFER solvent coefficients (data page)

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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
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References

  1. ^
    doi:10.1002/jps.21922
  2. ^ a b c d Stephens TW et al. Correlation of solute transfer into alkane solvents from water and from the gas phase with updated Abraham model equations. Global Journal of Physical Chemistry 2012, 3: 1
  3. ^ Stephens TW et al. Correlation of solute partitioning into isooctane from water and from the gas phase based on updated Abraham equations. Global Journal of Physical Chemistry 2012, 3: 9
  4. ^
    doi:10.1039/C2NJ40262A
  5. ^ a b Stephens TW et al. Correlation of Solute Transfer Into Toluene and Ethylbenzene from Water and from the Gas Phase Based on the Abraham Model. The Open Thermodynamics Journal, 2011, 5, 104-121
  6. ^
    doi:10.1016/j.fluid.2009.09.004
  7. ^
    doi:10.1007/s10953-011-9719-x
  8. ^
    doi:10.1016/j.fluid.2009.10.028
  9. ^
    doi:10.1007/s10953-011-9776-1
  10. ^
    doi:10.1016/j.fluid.2010.07.007
  11. doi:10.1016/j.tca.2011.08.014
  12. ^
    doi:10.1016/j.fluid.2011.06.010
  13. doi:10.1016/j.fluid.2011.06.037
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