Movatterモバイル変換


[0]ホーム

URL:


Jump to content
WikipediaThe Free Encyclopedia
Search

LFER solvent coefficients (data page)

From Wikipedia, the free encyclopedia
Chemical data page

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

Partition between water and organic solvents

[edit]

The LFER used to obtainpartition 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/drysolventcesabvsource
w1-butanol0.3760.434-0.718-0.097-2.3502.682[1]
w1-pentanol0.1850.367-0.7320.105-3.1003.395[1]
w1-hexanol-0.0060.460-0.9400.142-3.2843.792[1]
w1-heptanol0.0410.497-0.9760.030-3.4383.859[1]
w1-octanol0.0880.562-1.0540.034-3.4603.814[1]
w1-nonanol-0.0410.562-1.1030.090-3.5403.922[1]
w1-decanol-0.1360.542-0.9890.046-3.7223.996[1]
wisobutanol0.2490.480-0.639-0.050-2.2842.758[1]
w/dolely alcohol-0.0960.148-0.841-0.438-4.0404.125[1]
w/ddichloromethane0.3190.102-0.187-3.058-4.0904.324[1]
w/dtrichloromethane0.1910.105-0.403-3.112-3.5144.395[1]
w/dtetrachloromethane0.1990.523-1.159-3.560-4.5944.618[1]
w/d1,2-dichloroethane0.1830.294-0.134-2.801-4.2914.180[1]
w/d1-chlorobutane0.2220.273-0.569-2.918-4.8834.456[1]
w/dbutane0.297-0.005-1.584-3.188-4.5674.562[1]
w/dpentane0.3690.386-1.568-3.535-5.2154.514[1]
w/dhexane0.3330.56-1.71-3.578-4.9394.463[2]
w/dheptane0.2970.643-1.755-3.571-4.9464.488[2]
w/doctane0.2310.738-1.84-3.585-4.9074.502[2]
w/dnonane0.2400.619-1.713-3.532-4.9214.482[1]
w/ddecane0.1860.722-1.741-3.449-4.974.476[2]
w/dundecane0.0580.603-1.661-3.421-5.1204.619[1]
w/ddodecane0.1140.668-1.644-3.545-5.0064.459[1]
w/dhexadecane0.0870.667-1.617-3.587-4.8694.433[1]
w/dcyclohexane0.1590.784-1.678-3.740-4.9294.577[1]
w/dmethylcyclohexane0.2460.782-1.982-3.517-4.2934.528[1]
w/disooctane0.320.511-1.685-3.687-4.8114.399[3]
d1-hexadecene0.1160.706-1.616-3.181-4.7964.322[4]
d1,9-decadiene0.1040.615-1.796-3.07-4.2914.518[4]
w/dbenzene0.1420.464-0.588-3.099-4.6254.491[1]
w/dtoluene0.1250.431-0.644-3.002-4.7484.524[5]
w/dethylbenzene0.0930.467-0.723-3.001-4.8444.514[5]
w/dfluorobenzene0.1390.152-0.374-3.030-4.6014.540[1]
w/dchlorobenzene0.0650.381-0.521-3.183-4.7004.614[1]
w/dbromobenzene-0.0170.436-0.424-3.174-4.5584.445[1]
w/diodobenzene-0.1920.298-0.308-3.213-4.6534.588[1]
w/dnitrobenzene-0.1960.5370.042-2.328-4.6084.314[1]
wdiethyl ether0.2480.561-1.016-0.226-4.5534.075[1]
wdiisopropyl ether0.4720.413-0.745-0.632-5.2514.059[1]
wdibutyl ether0.2520.677-1.506-0.807-5.2494.815[1]
wo-nitrophenyloctyl ether0.1210.600-0.459-2.246-3.8793.574[1]
wethyl acetate0.4410.591-0.699-0.325-4.2613.666[1]
wn-butyl acetate-0.4750.428-0.094-0.241-4.1514.046[1]
wPGDP0.2560.501-0.828-1.022-4.6404.033[1]
wmethyl isobutyl ketone0.3830.801-0.831-0.121-4.4413.876[1]
w/dolive oil-0.0350.574-0.798-1.422-4.9844.210[1]
w/dcarbon disulfide0.0470.686-0.943-3.603-5.8184.921[1]
w/disopropyl myristate-0.6050.930-1.153-1.682-4.0934.249[1]
w/dtriolein0.3850.983-2.083-2.007-3.4524.072[1]
dmethanol0.2760.334-0.7140.243-3.323.549[6]
dethanol/water(10:90)vol-0.173-0.023-0.0010.065-0.3720.454[7]
dethanol/water(20:80)vol-0.2520.043-0.0400.096-0.8320.916[7]
dethanol/water(30:70)vol-0.2690.107-0.0980.133-1.3161.414[7]
dethanol/water(40:60)vol-0.2210.131-0.1590.171-1.8091.918[7]
dethanol/water(50:50)vol-0.1420.124-0.2520.251-2.2752.415[7]
dethanol/water(60:40)vol-0.040.138-0.3350.293-2.6752.812[7]
dethanol/water(70:30)vol0.0630.085-0.3680.311-2.9363.102[7]
dethanol/water(80:20)vol0.1720.175-0.4650.26-3.2123.323[7]
dethanol/water(90:10)vol0.2430.213-0.5750.262-3.453.545[7]
dethanol0.2220.471-1.0350.326-3.5963.857[6]
d1-propanol0.1390.405-1.0290.247-3.7673.986[6]
d1-butanol0.1650.401-1.0110.056-3.9584.044[6]
d1-pentanol0.1500.536-1.2290.141-3.8644.077[6]
d1-hexanol0.1150.492-1.1640.054-3.9784.131[6]
d1-heptanol0.0350.398-1.0630.002-4.3424.317[6]
d1-octanol-0.0340.489-1.044-0.024-4.2354.218[1]
d1-decanol-0.0580.616-1.3190.026-4.1534.279[6]
d2-propanol0.0990.343-1.0490.406-3.8274.033[8]
d2-methyl-1-propanol0.1880.354-1.1270.016-3.5683.968[8]
d2-butanol0.1270.253-0.9760.158-3.8824.114[8]
d2-methyl-2-propanol0.2110.171-0.9470.331-4.0854.109[8]
d3-methyl-1-butanol0.0730.36-1.2730.09-3.774.399[8]
d2-pentanol0.1150.455-1.3310.206-3.7454.201[1]
dethylene glycol-0.2430.695-0.6700.726-2.3992.670[1]
dtrifluoroethanol0.395-0.094-0.594-1.280-1.2743.088[1]
dTHF0.2230.363-0.384-0.238-4.9324.45[9]
d1,4-dioxane0.1230.347-0.033-0.582-4.814.11[9]
ddiethyl ether0.3500.358-0.820-0.588-4.9564.350[10]
ddibutyl ether0.1760.394-0.985-1.414-5.3574.524[10]
dmethyl t-butyl ether0.3410.307-0.817-0.618-5.0974.425[10]
dmethyl acetate0.3510.223-0.150-1.035-4.5273.972[1]
dethyl acetate0.3280.369-0.446-0.700-4.9044.150[1]
dbutyl acetate0.2480.356-0.501-0.867-4.9734.281[1]
dpropanone0.3130.312-0.121-0.608-4.7533.942[1]
dbutanone0.2460.256-0.080-0.767-4.8554.148[1]
dcyclohexanone0.0380.2250.058-0.976-4.8424.315[1]
ddimethylformamide-0.305-0.0580.3430.358-4.8654.486[1]
ddimethylacetamide-0.2710.0840.2090.915-5.0034.557[1]
ddiethylacetamide0.2130.0340.0891.342-5.0844.088[1]
ddibutylformamide0.3320.302-0.4360.358-4.9023.952[1]
dN-methylpyrolidinone0.1470.5320.2250.840-4.7943.674[1]
dN-methyl-2-piperidone0.0560.3320.2571.556-5.0353.983[1]
dN-formylmorpholine-0.0320.696-0.0620.014-4.0923.405[1]
dN-methylformamide0.1140.407-0.2870.542-4.0853.471[1]
dN-ethylformamide0.2200.034-0.1660.935-4.5893.730[1]
dN-methylacetamide0.0900.205-0.1721.305-4.5893.833[1]
dN-ethylacetamide0.2840.128-0.4421.180-4.7283.856[1]
dformamide-0.1710.0700.3080.589-3.1522.432[1]
dacetonitrile0.4130.0770.326-1.566-4.3913.364[1]
dbenzonitrile0.0970.2850.059-1.605-4.5624.028[11]
dnitromethane0.023-0.0910.793-1.463-4.3643.460[1]
dDMSO-0.1940.3270.7911.260-4.5403.361[1]
dtributylphosphate0.3270.570-0.837-1.069-4.3333.919[1]
dm-xylene0.1220.377-0.603-2.981-4.9614.535[12]
do-xylene0.0830.518-0.813-2.884-4.8214.559[12]
dp-xylene0.1660.477-0.812-2.939-4.8744.532[12]
dsulfolane0.0000.1470.601-0.381-4.5413.29[13]
n/agas–water-0.9940.5772.5493.8134.841-0.869[1]
n/agas–water (37C)-1.0640.5882.5723.5914.341-0.971[1]
n/agas–saline (37C)-1.2030.4862.4374.0314.316-0.745[1]
wet/drysolventcesabvsource

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/drysolventcesablsource
wButan-1-ol-0.0950.2621.3963.4052.5650.523[1]
wPentan-1-ol-0.107-0.0011.1883.6141.6710.721[1]
wHexan-1-ol-0.302-0.0460.8803.6091.7850.824[1]
wHeptan-1-ol-0.1590.0180.8253.5391.4250.830[1]
wOctan-1-ol-0.2220.0880.7013.4781.4770.851[1]
wNonan-1-ol-0.1970.1410.6943.6161.2990.827[1]
wDecan-1-ol-0.3020.2330.7413.5311.1770.835[1]
wIsobutanol0.0000.0000.0000.0000.0000.000[1]
w/dOleyl alcohol-0.268-0.3920.8003.1170.9780.918[1]
w/dDichloromethane0.192-0.5721.4920.4600.8470.965[1]
w/dTrichloromethane0.157-0.5601.2590.3741.3330.976[1]
w/dTetrachloromethane0.217-0.4350.5540.0000.0001.069[1]
w/d1,2-Dichloroethane0.017-0.3371.6000.7740.6370.921[1]
w/d1-Chlorobutane0.130-0.5811.1140.7240.0001.016[1]
w/dButane0.291-0.3600.0910.0000.0000.959[1]
w/dPentane0.335-0.2760.0000.0000.0000.968[1]
w/dHexane0.292-0.1690.0000.0000.0000.979[1]
w/dHeptane0.275-0.1620.0000.0000.0000.983[1]
w/dOctane0.215-0.0490.0000.0000.0000.967[1]
w/dNonane0.200-0.1450.0000.0000.0000.980[1]
w/dDecane0.156-0.1430.0000.0000.0000.989[1]
w/dUndecane0.1130.0000.0000.0000.0000.971[1]
w/dDodecane0.0530.0000.0000.0000.0000.986[1]
w/dHexadecane0.0000.0000.0000.0000.0001.000[1]
w/dCyclohexane0.163-0.1100.0000.0000.0001.013[1]
w/dMethylcyclohexane0.318-0.2150.0000.0000.0001.012[1]
w/dIsooctane0.264-0.2300.0000.0000.0000.975[1]
w/dBenzene0.107-0.3131.0530.4570.1691.020[1]
w/dToluene0.121-0.2220.9380.4670.0991.012[1]
w/dFluorobenzene0.181-0.6211.4320.6470.0000.986[1]
w/dChlorobenzene0.064-0.3991.1510.3130.1711.032[1]
w/dBromobenzene-0.064-0.3261.2610.3230.2921.002[1]
w/dIodobenzene-0.171-0.1921.1970.2450.2451.002[1]
w/dNitrobenzene-0.2950.1211.6821.2470.3700.915[1]
wDiethylether0.206-0.1690.8733.4020.0000.882[1]
wDipropylether0.065-0.2020.7763.0740.0000.948[1]
wDiisopropylether0.114-0.0320.6853.1080.0000.940[1]
wDibutylether0.369-0.2160.0262.626-0.4991.124[1]
wEthyl acetate0.1300.0311.2023.1990.4630.828[1]
wn-Butyl acetate-0.6640.0611.6713.3730.8240.832[1]
wMethyl isobutyl ketone0.2440.1830.9873.4180.3230.854[1]
w/dOlive oil-0.159-0.2770.9041.695-0.0900.876[1]
w/dCarbon disulfide0.1010.2510.1770.0270.0951.068[1]
w/dTriolein0.1470.254-0.2461.5201.4730.918[1]
dMethanol-0.004-0.2151.1733.7011.4320.769[1]
dEthanol0.012-0.2060.7893.6351.3110.853[1]
dPropan-1-ol-0.028-0.1850.6484.0221.0430.869[1]
dButan-1-ol-0.039-0.2760.5393.7810.9950.934[1]
dPentan-1-ol-0.042-0.2770.5263.7790.9830.932[1]
dHexan-1-ol-0.035-0.2980.6263.7260.7290.936[1]
dHeptan-1-ol-0.062-0.1680.4293.5411.1810.927[1]
dOctan-1-ol-0.147-0.2140.5613.5070.7490.943[1]
dDecan-1-ol-0.136-0.0680.3253.6740.7670.947[1]
dPropan-2-ol-0.062-0.3270.7074.0241.0720.886[1]
dIsobutanol0.012-0.4070.6703.6451.2830.895[1]
ds-Butanol-0.017-0.3760.8523.7401.1610.867[1]
dt-Butanol0.071-0.5380.8183.9510.8230.905[1]
d3-Methylbutan-1-ol-0.014-0.3410.5253.6661.0960.925[1]
d2-Pentanol-0.031-0.3250.4963.7921.0240.934[1]
dEthylene glycol-0.8760.2781.4314.5842.5250.558[1]
dTrifluoroethanol-0.092-0.5471.3392.2133.8070.645[1]
dDiethylether0.288-0.3470.7752.9850.0000.973[1]
dTHF0.189-0.3471.2383.2890.0000.982[1]
dDioxane-0.034-0.3541.6743.0210.0000.919[1]
dDibutylether0.165-0.4210.7602.102-0.6641.002[1]
dMethyl t-butyl ether0.278-0.4890.8012.4950.0000.993[1]
dMethyl acetate0.129-0.4471.6752.6250.2130.874[1]
dEthyl acetate0.182-0.3521.3162.8910.0000.916[1]
dn-Butyl acetate0.147-0.4141.2122.6230.0000.954[1]
dPropanone0.127-0.3871.7333.0600.0000.866[1]
dButanone0.112-0.4741.6712.8780.0000.916[1]
dCyclohexanone-0.086-0.4411.7252.7860.0000.957[1]
dDimethylformamide-0.391-0.8692.1073.7740.0001.011[1]
dDimethylacetamide-0.308-0.7361.8024.3610.0001.028[1]
dDiethylacetamide-0.075-0.4341.9114.8010.0000.899[1]
dDibutylformamide-0.002-0.2391.4024.0290.0000.900[1]
dN-Methylpyrrolidinone-0.128-0.0292.2174.4290.0000.777[1]
dN-Methyl-2-piperidone-0.264-0.1712.0865.0560.0000.883[1]
dN-Formylmorpholine-0.4370.0242.6314.3180.0000.712[1]
dN-Methylformamide-0.249-0.1421.6614.1470.8170.739[1]
dN-Ethylformamide-0.220-0.3021.7434.4980.4800.824[1]
dN-Methylacetamide-0.197-0.1751.6084.8670.3750.837[1]
dN-Ethylacetamide-0.018-0.1571.3524.5880.3570.824[1]
dFormamide-0.8000.3102.2924.1301.9330.442[1]
dAcetonitrile-0.007-0.5952.4612.0850.4180.738[1]
dNitromethane-0.340-0.2972.6892.1930.5140.728[1]
dDMSO-0.556-0.2232.9035.0360.0000.719[1]
dTributylphosphate0.097-0.0981.1032.4110.5880.844[1]
n/aGas–water-1.2710.8222.7433.9044.814-0.213[1]
n/aGas–water (37C)-1.3470.9282.7953.7174.297-0.254[1]
n/aGas–saline (37C)-1.4420.7652.6114.0844.316-0.194[1]
wet/drysolventcesablsource
  This box:  

References

[edit]
  1. ^abcdefghijklmnopqrstuvwxyzaaabacadaeafagahaiajakalamanaoapaqarasatauavawaxayazbabbbcbdbebfbgbhbibjbkblbmbnbobpbqbrbsbtbubvbwbxbybzcacbcccdcecfcgchcicjckclcmcncocpcqcrcsctcucvcwcxcyczdadbdcdddedfdgdhdidjdkdldmdndodpdqdrdsdtdudvdwdxdydzeaebecedeeefegeheiejekelemeneoepeqereseteuevewexeyezfafbfcfdAbraham MHet al. Prediction of solubility of drugs and other compounds in organic solvents. Journal of Pharmaceutical Sciences. Volume 99, Issue 3, pages 1500–1515doi:10.1002/jps.21922
  2. ^abcdStephens 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 TWet 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. ^abAbraham 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., 2012doi:10.1039/C2NJ40262A
  5. ^abStephens TWet 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. ^abcdefghSprunger LMet al. Development of Abraham model correlations for solvation characteristics of linear alcohols. Fluid Phase Equilibria. Volume 286, Issue 2, 15 December 2009, Pages 170–174doi:10.1016/j.fluid.2009.09.004
  7. ^abcdefghiAbraham 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. ^abcdeSprunger LMet 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 139–144doi:10.1016/j.fluid.2009.10.028
  9. ^abSaifullah 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. ^abcGrubbs LMet 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 48–53doi: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 22–28doi:10.1016/j.tca.2011.08.014
  12. ^abcStephens TWet 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 64–71doi:10.1016/j.fluid.2011.06.010
  13. ^Stephens TWet al. Abraham model correlations for transfer of neutral molecules and ions to sulfolane. Fluid Phase Equilibria. Volume 309, Issue 1, 15 October 2011, Pages 30–35doi:10.1016/j.fluid.2011.06.037
Retrieved from "https://en.wikipedia.org/w/index.php?title=LFER_solvent_coefficients_(data_page)&oldid=1314035120"
Categories:
Hidden categories:

[8]ページ先頭

©2009-2026 Movatter.jp