LFER solvent coefficients (data page)

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

Partition between water and organic solvents

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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

[edit]

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

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  1. ^ a b c d e f g h i j k l m n o p q r s t u v w x y z aa ab ac ad ae af ag ah ai aj ak al am an ao ap aq ar as at au av aw ax ay az ba bb bc bd be bf bg bh bi bj bk bl bm bn bo bp bq br bs bt bu bv bw bx by bz ca cb cc cd ce cf cg ch ci cj ck cl cm cn co cp cq cr cs ct cu cv cw cx cy cz da db dc dd de df dg dh di dj dk dl dm dn do dp dq dr ds dt du dv dw dx dy dz ea eb ec ed ee ef eg eh ei ej ek el em en eo ep eq er es et eu ev ew ex ey ez fa fb fc fd Abraham MH et al. Prediction of solubility of drugs and other compounds in organic solvents. Journal of Pharmaceutical Sciences. Volume 99, Issue 3, pages 1500–1515 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. ^ a b Abraham MH and Acree WE Jr. Linear free-energy relationships for water/hexadec-1-ene and water/deca-1,9-diene partitions, and for permeation through lipid bilayers; comparison of permeation systems. New J. Chem., 2012 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. ^ a b c d e f g h Sprunger LM et al. Development of Abraham model correlations for solvation characteristics of linear alcohols. Fluid Phase Equilibria. Volume 286, Issue 2, 15 December 2009, Pages 170–174 doi:10.1016/j.fluid.2009.09.004
  7. ^ a b c d e f g h i Abraham MH and Acree WE Jr. Partition Coefficients and Solubilities of Compounds in the Water–Ethanol Solvent System. Journal of Solution Chemistry. Volume 40, Number 7 (2011), 1279-1290, doi:10.1007/s10953-011-9719-x
  8. ^ a b c d e Sprunger LM et al. Development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients.Fluid Phase Equilibria. Volume 288, Issues 1–2, 25 January 2010, Pages 139–144 doi:10.1016/j.fluid.2009.10.028
  9. ^ a b Saifullah et al. Abraham Model Correlations for Transfer of Neutral Molecules to Tetrahydrofuran and to 1,4-Dioxane, and for Transfer of Ions to Tetrahydrofuran. Journal of Solution Chemistry. Volume 40, Number 12 (2011), 2082-2094, doi:10.1007/s10953-011-9776-1
  10. ^ a b c Grubbs LM et al. Mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents. Fluid Phase Equilibria. Volume 298, Issue 1, 15 November 2010, Pages 48–53 doi:10.1016/j.fluid.2010.07.007
  11. ^ Abraham MH and Acree WE Jr. The transfer of neutral molecules, ions and ionic species from water to benzonitrile; comparison with nitrobenzene. Thermochimica Acta. Volume 526, Issues 1–2, 10 November 2011, Pages 22–28 doi:10.1016/j.tca.2011.08.014
  12. ^ a b c Stephens TW et al. Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase. Fluid Phase Equilibria. Volume 308, Issues 1–2, 25 September 2011, Pages 64–71 doi:10.1016/j.fluid.2011.06.010
  13. ^ Stephens TW et al. Abraham model correlations for transfer of neutral molecules and ions to sulfolane. Fluid Phase Equilibria. Volume 309, Issue 1, 15 October 2011, Pages 30–35 doi:10.1016/j.fluid.2011.06.037
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