-
1
-
-
79958699166
-
-
ALOGPS 2.1, Virtual Computational Chemistry Laboratory.
-
ALOGPS 2.1, 2005. Virtual Computational Chemistry Laboratory. http://www.vcclab.org.
-
(2005)
-
-
-
2
-
-
84941944738
-
A solid-state fluorine-NMR study on hexafluorobenzene sorbed by sediments, polymers, and active carbon
-
Cornelissen G., Van Noort P.C.M., Nachtegaal G., Kentgens A.P.M. A solid-state fluorine-NMR study on hexafluorobenzene sorbed by sediments, polymers, and active carbon. Environ. Sci. Technol. 2000, 34:645-649.
-
(2000)
Environ. Sci. Technol.
, vol.34
, pp. 645-649
-
-
Cornelissen, G.1
Van Noort, P.C.M.2
Nachtegaal, G.3
Kentgens, A.P.M.4
-
3
-
-
79958742845
-
-
DIADEM Public v1.2, DIPPR Information and Data Evaluation Manager
-
DIADEM Public v1.2, DIPPR Information and Data Evaluation Manager, 2000.
-
(2000)
-
-
-
5
-
-
0004267033
-
-
GmbH & Co. Kg, Leverkusen, Germany
-
Eckert F., Klamt A. COSMOtherm. Version C2.1 Release 01.10, COSMOlogic 2009, GmbH & Co. Kg, Leverkusen, Germany.
-
(2009)
COSMOtherm. Version C2.1 Release 01.10, COSMOlogic
-
-
Eckert, F.1
Klamt, A.2
-
6
-
-
1642365213
-
Partitioning of organofluorine compounds in the environment
-
Springer, Berlin, Heidelberg
-
Ellis D.A., Cahill T.M., Mabury S.A., Cousins I.T., Mackay D. Partitioning of organofluorine compounds in the environment. The Handbook of Environmental Chemistry, vol. 3, Part N Organofluorines 2002, 63-83. Springer, Berlin, Heidelberg.
-
(2002)
The Handbook of Environmental Chemistry, vol. 3, Part N Organofluorines
, pp. 63-83
-
-
Ellis, D.A.1
Cahill, T.M.2
Mabury, S.A.3
Cousins, I.T.4
Mackay, D.5
-
7
-
-
79958746155
-
-
EPI Suite, US EPA, Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00. United States Environmental Protection Agency, Washington, DC, USA.
-
EPI Suite, US EPA, 2010. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00. United States Environmental Protection Agency, Washington, DC, USA.
-
(2010)
-
-
-
8
-
-
12344300603
-
Solubility of hexafluorobenzene in aqueous salt solutions from (280 to 340) K
-
Freire M.G., Razzouk A., Mokbel I., Jose J., Marrucho I.M., Coutinho J.A.P. Solubility of hexafluorobenzene in aqueous salt solutions from (280 to 340) K. J. Chem. Eng. Data 2005, 50:237-242.
-
(2005)
J. Chem. Eng. Data
, vol.50
, pp. 237-242
-
-
Freire, M.G.1
Razzouk, A.2
Mokbel, I.3
Jose, J.4
Marrucho, I.M.5
Coutinho, J.A.P.6
-
9
-
-
71549137406
-
Solubility of water in fluorocarbons: experimental and COSMO-RS prediction results
-
Freire M.G., Carvalho P.J., Santos L.M.N.B.F., Gomes L.R., Marrucho I.M., Coutinho J.A.P. Solubility of water in fluorocarbons: experimental and COSMO-RS prediction results. J. Chem. Thermodyn. 2010, 42:213-219.
-
(2010)
J. Chem. Thermodyn.
, vol.42
, pp. 213-219
-
-
Freire, M.G.1
Carvalho, P.J.2
Santos, L.M.N.B.F.3
Gomes, L.R.4
Marrucho, I.M.5
Coutinho, J.A.P.6
-
10
-
-
77149164779
-
1H NMR and molecular dynamics evidence for an unexpected interaction on the origin of salting-in/salting-out phenomena
-
1H NMR and molecular dynamics evidence for an unexpected interaction on the origin of salting-in/salting-out phenomena. J. Phys. Chem. B 2010, 114:2004-2014.
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 2004-2014
-
-
Freire, M.G.1
Neves, C.M.S.S.2
Silva, A.M.S.3
Santos, L.M.N.B.F.4
Marrucho, I.M.5
Rebelo, L.P.N.6
Shah, J.K.7
Maginn, E.J.8
Coutinho, J.A.P.9
-
11
-
-
79958716748
-
-
Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Professional Reference Book, American Chemical Society, Washington, DC.
-
Hansch, C., Leo, A., Hoekman, D., 1995. Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Professional Reference Book, American Chemical Society, Washington, DC.
-
(1995)
-
-
Hansch, C.1
Leo, A.2
Hoekman, D.3
-
13
-
-
0041977172
-
Prediction of the vapor pressure, boiling point, heat of vaporization and diffusion coefficient of organic compounds
-
Hilal S.H., Karickhoff S.W., Carreira L.A. Prediction of the vapor pressure, boiling point, heat of vaporization and diffusion coefficient of organic compounds. QSAR Comb. Sci. 2003, 22:565-574.
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 565-574
-
-
Hilal, S.H.1
Karickhoff, S.W.2
Carreira, L.A.3
-
14
-
-
9744242745
-
Prediction of the solubility, activity coefficient and liquid/liquid partition coefficient of organic compounds
-
Hilal S.H., Karickhoff S.W., Carreira L.A. Prediction of the solubility, activity coefficient and liquid/liquid partition coefficient of organic compounds. QSAR Comb. Sci. 2004, 23:709-720.
-
(2004)
QSAR Comb. Sci.
, vol.23
, pp. 709-720
-
-
Hilal, S.H.1
Karickhoff, S.W.2
Carreira, L.A.3
-
16
-
-
33751157086
-
Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena
-
Klamt A. Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena. J. Phys. Chem. 1995, 99:2224-2235.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 2224-2235
-
-
Klamt, A.1
-
17
-
-
0038030978
-
Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS
-
Klamt A. Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS. Fluid Phase Equilib. 2003, 206:223-235.
-
(2003)
Fluid Phase Equilib.
, vol.206
, pp. 223-235
-
-
Klamt, A.1
-
18
-
-
0034725477
-
COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids
-
Klamt A., Eckert F. COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids. Fluid Phase Equilib. 2000, 172:43-72.
-
(2000)
Fluid Phase Equilib.
, vol.172
, pp. 43-72
-
-
Klamt, A.1
Eckert, F.2
-
19
-
-
0036889159
-
Prediction of soil sorption coefficients with a conductor-like screening model for real solvents
-
Klamt A., Eckert F., Diedenhofen M. Prediction of soil sorption coefficients with a conductor-like screening model for real solvents. Environ. Toxicol. Chem. 2002, 21:2562-2566.
-
(2002)
Environ. Toxicol. Chem.
, vol.21
, pp. 2562-2566
-
-
Klamt, A.1
Eckert, F.2
Diedenhofen, M.3
-
20
-
-
77953586513
-
COSMO-RS: an alternative to simulation for calculating thermodynamic properties of liquid mixtures
-
Klamt A., Eckert F., Arlt W. COSMO-RS: an alternative to simulation for calculating thermodynamic properties of liquid mixtures. Annu. Rev. Chem. Biomol. Eng. 2010, 1:101-122.
-
(2010)
Annu. Rev. Chem. Biomol. Eng.
, vol.1
, pp. 101-122
-
-
Klamt, A.1
Eckert, F.2
Arlt, W.3
-
21
-
-
33750162261
-
Activity coefficient of nonelectrolyte solutes in aqueous salt solutions
-
Long F.A., McDevit W.F. Activity coefficient of nonelectrolyte solutes in aqueous salt solutions. Chem. Rev. 1952, 51:119-169.
-
(1952)
Chem. Rev.
, vol.51
, pp. 119-169
-
-
Long, F.A.1
McDevit, W.F.2
-
22
-
-
0003451398
-
-
Lewis Publishers/CRC Press, Boca Raton, FL, USA
-
Mackay D. Multimedia Environmental Models: The Fugacity Approach 1991, Lewis Publishers/CRC Press, Boca Raton, FL, USA, pp. 67-183.
-
(1991)
Multimedia Environmental Models: The Fugacity Approach
, pp. 67-183
-
-
Mackay, D.1
-
23
-
-
0030249934
-
Assessing the fate of new and existing chemicals: a fivestage process
-
Mackay D., Di Guardo A., Paterson S., Kicsi G., Cowan C.E. Assessing the fate of new and existing chemicals: a fivestage process. Environ. Toxicol. Chem. 1996, 15:1618-1626.
-
(1996)
Environ. Toxicol. Chem.
, vol.15
, pp. 1618-1626
-
-
Mackay, D.1
Di Guardo, A.2
Paterson, S.3
Kicsi, G.4
Cowan, C.E.5
-
24
-
-
0030250091
-
Evaluating the environmental fate of a variety of types of chemicals using the EQC model
-
Mackay D., Di Guardo A., Paterson S., Cowan C.E. Evaluating the environmental fate of a variety of types of chemicals using the EQC model. Environ. Toxicol. Chem. 1996, 15:1627-1637.
-
(1996)
Environ. Toxicol. Chem.
, vol.15
, pp. 1627-1637
-
-
Mackay, D.1
Di Guardo, A.2
Paterson, S.3
Cowan, C.E.4
-
25
-
-
0003449590
-
-
Taylor & Francis/CRC Press, Boca Raton
-
Mackay D., Shiu W.Y., Ma K.C., Lee S.C. Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. II 2006, Taylor & Francis/CRC Press, Boca Raton.
-
(2006)
Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. II
-
-
Mackay, D.1
Shiu, W.Y.2
Ma, K.C.3
Lee, S.C.4
-
26
-
-
33947454326
-
The activity coefficient of benzene in aqueous salt solutions
-
McDevit W.F., Long F.A. The activity coefficient of benzene in aqueous salt solutions. J. Am. Chem. Soc. 1952, 74:1773-1777.
-
(1952)
J. Am. Chem. Soc.
, vol.74
, pp. 1773-1777
-
-
McDevit, W.F.1
Long, F.A.2
-
27
-
-
0028981879
-
Influence of salinity upon sediment-water partitioning of aromatic hydrocarbons
-
Means J.C. Influence of salinity upon sediment-water partitioning of aromatic hydrocarbons. Mar. Chem. 1995, 51:3-16.
-
(1995)
Mar. Chem.
, vol.51
, pp. 3-16
-
-
Means, J.C.1
-
28
-
-
39749156553
-
Effect of ortho-chlorine substitution on the partition behavior of chlorophenols
-
Niederer C., Goss K.-U. Effect of ortho-chlorine substitution on the partition behavior of chlorophenols. Chemosphere 2008, 71:697-702.
-
(2008)
Chemosphere
, vol.71
, pp. 697-702
-
-
Niederer, C.1
Goss, K.-U.2
-
29
-
-
2642578411
-
The effect of temperature and inorganic salts on aqueous solubility of selected chlorobenzenes
-
Oleszek-Kudlak S., Shibata E., Nakamura T. The effect of temperature and inorganic salts on aqueous solubility of selected chlorobenzenes. J. Chem. Eng. Data 2004, 49:570-575.
-
(2004)
J. Chem. Eng. Data
, vol.49
, pp. 570-575
-
-
Oleszek-Kudlak, S.1
Shibata, E.2
Nakamura, T.3
-
30
-
-
18844425761
-
Application of the conductor-like screening model for real solvents for prediction of the aqueous solubility of chlorobenzenes depending on temperature and salinity
-
Oleszek-Kudlak S., Grabda M., Shibata E., Eckert F., Nakamura T. Application of the conductor-like screening model for real solvents for prediction of the aqueous solubility of chlorobenzenes depending on temperature and salinity. Environ. Toxicol. Chem. 2005, 24:1368-1375.
-
(2005)
Environ. Toxicol. Chem.
, vol.24
, pp. 1368-1375
-
-
Oleszek-Kudlak, S.1
Grabda, M.2
Shibata, E.3
Eckert, F.4
Nakamura, T.5
-
31
-
-
79958732863
-
-
LOGKOW Database. Sangster Research Laboratories, Montreal, Quebec, Canada.
-
Sangster, J., 1993. LOGKOW Database. Sangster Research Laboratories, Montreal, Quebec, Canada.
-
(1993)
-
-
Sangster, J.1
-
32
-
-
74149091531
-
Prediction of aqueous solubilities of solid carboxylic acids with COSMO-RS
-
Schröder B., Santos L.M.N.B.F., Marrucho I.M., Coutinho J.A.P. Prediction of aqueous solubilities of solid carboxylic acids with COSMO-RS. Fluid Phase Equilib. 2010, 289:140-147.
-
(2010)
Fluid Phase Equilib.
, vol.289
, pp. 140-147
-
-
Schröder, B.1
Santos, L.M.N.B.F.2
Marrucho, I.M.3
Coutinho, J.A.P.4
-
33
-
-
77951217125
-
Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS
-
Schröder B., Santos L.M.N.B.F., Rocha M.A.A., Oliveira M.B., Marrucho I.M., Coutinho J.A.P. Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS. Chemosphere 2010, 79:821-829.
-
(2010)
Chemosphere
, vol.79
, pp. 821-829
-
-
Schröder, B.1
Santos, L.M.N.B.F.2
Rocha, M.A.A.3
Oliveira, M.B.4
Marrucho, I.M.5
Coutinho, J.A.P.6
-
34
-
-
85083147073
-
-
John Wiley, Hoboken, New Jersey
-
Schwarzenbach R.P., Gschwend P.M., Imboden D.M. Environmental Organic Chemistry 2003, John Wiley, Hoboken, New Jersey.
-
(2003)
Environmental Organic Chemistry
-
-
Schwarzenbach, R.P.1
Gschwend, P.M.2
Imboden, D.M.3
-
35
-
-
0000804935
-
Über die Konstitution der Salzlösungen auf Grund ihres Verhaltens zu Kohlensäure
-
Setschenow J. Über die Konstitution der Salzlösungen auf Grund ihres Verhaltens zu Kohlensäure. Z. Phys. Chem. 1889, 4:117-125.
-
(1889)
Z. Phys. Chem.
, vol.4
, pp. 117-125
-
-
Setschenow, J.1
-
36
-
-
0034926661
-
Fluorine substituent effects (on bioactivity)
-
Smart B.E. Fluorine substituent effects (on bioactivity). J. Fluorine Chem. 2001, 109:3-11.
-
(2001)
J. Fluorine Chem.
, vol.109
, pp. 3-11
-
-
Smart, B.E.1
-
37
-
-
79958762674
-
-
SPARC (September 2009 Release w4.5.1529-s4.5.1529).
-
SPARC (September 2009 Release w4.5.1529-s4.5.1529). http://www.ibmlc2.chem.uga.edu/sparc/.
-
-
-
-
38
-
-
79958701374
-
-
TURBOMOLE V6.2, a Development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007.
-
TURBOMOLE V6.2 2010, a Development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007. http://www.turbomole.com.
-
(2010)
-
-
-
39
-
-
0030850492
-
A review of the effect of salts on the solubility of organic compounds in seawater
-
Xie W.H., Shiu W.Y., Mackay D. A review of the effect of salts on the solubility of organic compounds in seawater. Mar. Environ. Res. 1997, 44:429-444.
-
(1997)
Mar. Environ. Res.
, vol.44
, pp. 429-444
-
-
Xie, W.H.1
Shiu, W.Y.2
Mackay, D.3
-
40
-
-
0036864321
-
A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt
-
Zissimos A.M., Abraham M.H., Klamt A., Eckert F., Wood J. A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt. J. Chem. Inf. Comput. Sci. 2002, 42:1320-1331.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1320-1331
-
-
Zissimos, A.M.1
Abraham, M.H.2
Klamt, A.3
Eckert, F.4
Wood, J.5
|