-
1
-
-
0001354120
-
Theoretical and Experimental Relationships between Soil Absorption, Octanol-Water Partition Coefficients, Water Solubilities, Bioconcentration Factors and Parachor
-
Briggs, G. G. Theoretical and Experimental Relationships Between Soil Absorption, Octanol-Water Partition Coefficients, Water Solubilities, Bioconcentration Factors and Parachor. J. Agric. Food Chem. 1981, 29, 1050-1059.
-
(1981)
J. Agric. Food Chem.
, vol.29
, pp. 1050-1059
-
-
Briggs, G.G.1
-
2
-
-
0000227352
-
Why Gases Dissolve in Liquids
-
Pollack, G. L. Why Gases Dissolve in Liquids. Science 1991, 251, 1323-1330.
-
(1991)
Science
, vol.251
, pp. 1323-1330
-
-
Pollack, G.L.1
-
3
-
-
0027671423
-
c) at Rest and Work Measured Simultaneously by 3 Inert Substances
-
c) at Rest and Work Measured Simultaneously by 3 Inert Substances. G. Ital. Med. Lav. 1993, 15, 133-138.
-
(1993)
G. Ital. Med. Lav.
, vol.15
, pp. 133-138
-
-
Imbriani, M.1
-
4
-
-
0041700890
-
The Intrinsic Hydrophilic Character of Organic Compounds. Correlations in Terms of Structural Contributions
-
Hine, H.; Mookerjee, P. K. The Intrinsic Hydrophilic Character of Organic Compounds. Correlations in Terms of Structural Contributions. J. Org. Chem. 1975, 40, 292-298.
-
(1975)
J. Org. Chem.
, vol.40
, pp. 292-298
-
-
Hine, H.1
Mookerjee, P.K.2
-
5
-
-
33847088763
-
Low-Pressure Solubility of Gases in Liquid Water
-
Wilhelm, E.; Battino, R.; Wilcock, R. J. Low-Pressure Solubility of Gases in Liquid Water. Chem. Rev. 1977, 77, 219-262.
-
(1977)
Chem. Rev.
, vol.77
, pp. 219-262
-
-
Wilhelm, E.1
Battino, R.2
Wilcock, R.J.3
-
6
-
-
33845469767
-
A Molecular Dynamics Method for Calculating the Solubility of Gases in Liquids and the Hydrophobic Hydration of Inert-Gas Atoms in Aqueous Solution
-
Swope, W. C.; Andersen, H. C. A Molecular Dynamics Method for Calculating the Solubility of Gases in Liquids and the Hydrophobic Hydration of Inert-Gas Atoms in Aqueous Solution. J. Phys. Chem. 1984, 88, 6548-6556.
-
(1984)
J. Phys. Chem.
, vol.88
, pp. 6548-6556
-
-
Swope, W.C.1
Andersen, H.C.2
-
7
-
-
33845373811
-
Molecular Dynamics Study of the Hydrophobic Interaction in an Aqueous Solution of Krypton
-
Watanabe, K.; Andersen, H. C. Molecular Dynamics Study of the Hydrophobic Interaction in an Aqueous Solution of Krypton. J. Phys. Chem. 1986, 90, 795-802.
-
(1986)
J. Phys. Chem.
, vol.90
, pp. 795-802
-
-
Watanabe, K.1
Andersen, H.C.2
-
9
-
-
1442272764
-
Theories of Concentrated Electrolytes
-
Onsager, L. Theories of Concentrated Electrolytes. Chem. Rev. 1933 13, 73-89.
-
(1933)
Chem. Rev.
, vol.13
, pp. 73-89
-
-
Onsager, L.1
-
10
-
-
33646471468
-
Statistical Mechanics of Fluid Mixtures
-
Kirkwood, J. G. Statistical Mechanics of Fluid Mixtures. J. Chem. Phys. 1935, 3, 300-313.
-
(1935)
J. Chem. Phys.
, vol.3
, pp. 300-313
-
-
Kirkwood, J.G.1
-
11
-
-
9444225022
-
The Solubility of Gases in Liquids
-
Pierotti, R. A. The Solubility of Gases in Liquids. J. Phys. Chem. 1963, 67, 1840-1845.
-
(1963)
J. Phys. Chem.
, vol.67
, pp. 1840-1845
-
-
Pierotti, R.A.1
-
12
-
-
0007162986
-
Contribution of the Cavity-Formation or Hard-Sphere Term to the Solubility of Simple Gases in Water
-
Crovetto, R.; Fernandez-Prini, R.; Japas, M. L. Contribution of the Cavity-Formation or Hard-Sphere Term to the Solubility of Simple Gases in Water. J. Phys. Chem. 1982, 86, 4094-4095.
-
(1982)
J. Phys. Chem.
, vol.86
, pp. 4094-4095
-
-
Crovetto, R.1
Fernandez-Prini, R.2
Japas, M.L.3
-
13
-
-
37049144992
-
On the Solubility of Gases. Part I. The Inert Gases in Water
-
Eley, D. D. On The Solubility of Gases. Part I. the Inert Gases in Water. Trans. Faraday Soc. 1939, 35, 1281-1293. On The Solubility of Gases. Part II. a Comparison of Organic Solvents with Water. Trans. Faraday Soc. 1939, 35, 1421-1432.
-
(1939)
Trans. Faraday Soc.
, vol.35
, pp. 1281-1293
-
-
Eley, D.D.1
-
14
-
-
0001050761
-
On the Solubility of Gases. Part II. A Comparison of Organic Solvents with Water
-
Eley, D. D. On The Solubility of Gases. Part I. the Inert Gases in Water. Trans. Faraday Soc. 1939, 35, 1281-1293. On The Solubility of Gases. Part II. a Comparison of Organic Solvents with Water. Trans. Faraday Soc. 1939, 35, 1421-1432.
-
(1939)
Trans. Faraday Soc.
, vol.35
, pp. 1421-1432
-
-
-
15
-
-
0028959686
-
Analyses of Thermodynamic Data for Concentrated Hemoglobin Solutions Using Scaled Particle Theory: Implications for a Simple Two-State Model of Water in Thermodynamic Analyses of Crowding in Vitro and in Vivo
-
Guttman, H. J.; Anderson, C. F.; Record, M. T., Jr. Analyses of Thermodynamic Data for Concentrated Hemoglobin Solutions Using Scaled Particle Theory: Implications for a Simple Two-State Model of Water in Thermodynamic Analyses of Crowding In Vitro and In Vivo. Biophys. J. 1995, 68, 835-846.
-
(1995)
Biophys. J.
, vol.68
, pp. 835-846
-
-
Guttman, H.J.1
Anderson, C.F.2
Record Jr., M.T.3
-
16
-
-
33751159028
-
Molecular Thermodynamic Model for the Solubility of Noble Gases in Water
-
Braibanti, A.; Fisicaro, E.; Dallavalle, F.; Lamb, J. D.; Oscarson, J. L.; Rao, R. S. Molecular Thermodynamic Model for the Solubility of Noble Gases in Water. J. Phys. Chem. 1994, 98, 626-634.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 626-634
-
-
Braibanti, A.1
Fisicaro, E.2
Dallavalle, F.3
Lamb, J.D.4
Oscarson, J.L.5
Rao, R.S.6
-
17
-
-
0039842171
-
Solubility of Inert Gases and Liquid Hydrocarbons in Water
-
Braibanti, A.; Fisicaro, E.; Ghiozzi, A.; Compari, C.; Panelli, M. Solubility of Inert Gases and Liquid Hydrocarbons in Water. J. Solution Chem. 1995, 24, 703-718.
-
(1995)
J. Solution Chem.
, vol.24
, pp. 703-718
-
-
Braibanti, A.1
Fisicaro, E.2
Ghiozzi, A.3
Compari, C.4
Panelli, M.5
-
18
-
-
0001486931
-
Hydrophobic Hydration of Small Apolar Molecules and Extended Surfaces: A Molecular Model
-
Besseling, N. A. M.; Lyklema, J. Hydrophobic Hydration of Small Apolar Molecules and Extended Surfaces: A Molecular Model. Pure Appl. Chem. 1995, 67, 881-888.
-
(1995)
Pure Appl. Chem.
, vol.67
, pp. 881-888
-
-
Besseling, N.A.M.1
Lyklema, J.2
-
20
-
-
0000118057
-
Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds from Molecular Structure
-
Wessel, M. D.; Jurs, P. C. Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds from Molecular Structure. J. Chem. Inf. Comput Sci. 1995, 35, 841-850.
-
(1995)
J. Chem. Inf. Comput Sci.
, vol.35
, pp. 841-850
-
-
Wessel, M.D.1
Jurs, P.C.2
-
21
-
-
0029404240
-
Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information
-
Hall, L. H.; Kier, L. B. Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information. J. Chem. Inf. Comput. Sci. 1995, 35, 1039-1045.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 1039-1045
-
-
Hall, L.H.1
Kier, L.B.2
-
22
-
-
0002615508
-
Prediction of Aqueous solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship
-
Sutter, J. M.; Jurs, P. C. Prediction of Aqueous solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship. J. Chem. Inf. Comput. Sci. 1996, 36, 100-107.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 100-107
-
-
Sutter, J.M.1
Jurs, P.C.2
-
23
-
-
0000734338
-
Prediction of Gas Chromatographic Retention Times and Response Factor Using a General Quantitative Structure-Property Relationship Treatment
-
Katritzky, A. R.; Ignatchenko, E. S.; Barcock, R. A.; Lobanov, V. S.; Karelson, M. Prediction of Gas Chromatographic Retention Times and Response Factor Using a General Quantitative Structure-Property Relationship Treatment. Anal. Chem. 1994, 66, 1799-1807.
-
(1994)
Anal. Chem.
, vol.66
, pp. 1799-1807
-
-
Katritzky, A.R.1
Ignatchenko, E.S.2
Barcock, R.A.3
Lobanov, V.S.4
Karelson, M.5
-
24
-
-
0001321370
-
QSPR: The Correlation and Quantitative Prediction of Chemical and Physical Properties from Structure
-
Katritzky, A. R.; Lobanov, V. S.; Karelson, M. QSPR: The Correlation and Quantitative Prediction of Chemical and Physical Properties from Structure. Chem. Soc. Rev. 1995, 24, 279-287.
-
(1995)
Chem. Soc. Rev.
, vol.24
, pp. 279-287
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
25
-
-
18144404059
-
The Correlation of Boiling Points with Molecular Structure. Part I: A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics
-
(a) Katritzky, A. R.; Mu, L.; Lobanov, V. S.; Karelson, M. The Correlation of Boiling Points with Molecular Structure. Part I: A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics. J. Phys. Chem. 1996, 100, 10400-10407.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10400-10407
-
-
Katritzky, A.R.1
Mu, L.2
Lobanov, V.S.3
Karelson, M.4
-
26
-
-
0039330030
-
Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 1. Nonionic Surfactants
-
(b) Huibers, P. D. T.; Lobanov, V. S.; Katritzky, A. R.; Shah, D. O. and Karelson, M. Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 1. Nonionic Surfactants Langmuir 1996, 12, 1462-1470.
-
(1996)
Langmuir
, vol.12
, pp. 1462-1470
-
-
Huibers, P.D.T.1
Lobanov, V.S.2
Katritzky, A.R.3
Shah, D.O.4
Karelson, M.5
-
27
-
-
9944232242
-
Group Contributions to the Thermodynamic Properties of Non-Ionic Orgnic Solutes in Dilute Aqueous Solution
-
Cabani, S.; Gianni, P.; Mollica, V.; Lepori, L. Group Contributions to the Thermodynamic Properties of Non-Ionic Orgnic Solutes in Dilute Aqueous Solution. J. Solution Chem. 1981, 10, 563-595.
-
(1981)
J. Solution Chem.
, vol.10
, pp. 563-595
-
-
Cabani, S.1
Gianni, P.2
Mollica, V.3
Lepori, L.4
-
31
-
-
0000845639
-
Computer-Assisted Study of the Relationship between Molecular Structure and Henry's Law Constant
-
Russell, C. J.; Dixon, S. L.; Jurs, P. C. Computer-Assisted Study of the Relationship Between Molecular Structure and Henry's Law Constant. Anal. Chem. 1992, 64, 1350-1355.
-
(1992)
Anal. Chem.
, vol.64
, pp. 1350-1355
-
-
Russell, C.J.1
Dixon, S.L.2
Jurs, P.C.3
-
32
-
-
37049071153
-
Hydrogen Bonding. Part 34. The Factors that Influence the Solubility of Gases and Vapours in Water at 298 K, and a New Method for its Determination
-
Abraham, M. H.; Andonian-Haftvan, J.; Whiting, G. S.; Leo, A.; Taft, R. S. Hydrogen Bonding. Part 34. The Factors that Influence the Solubility of Gases and Vapours in Water at 298 K, and a New Method for its Determination. J Chem. Soc., Perkin Trans. 2 1994, 1777-1791.
-
(1994)
J Chem. Soc., Perkin Trans. 2
, pp. 1777-1791
-
-
Abraham, M.H.1
Andonian-Haftvan, J.2
Whiting, G.S.3
Leo, A.4
Taft, R.S.5
-
33
-
-
85033842793
-
-
Serena Software: Bloomington, IN
-
PCMODEL, 5th ed.; Serena Software: Bloomington, IN, 1992.
-
(1992)
PCMODEL, 5th Ed.
-
-
-
34
-
-
0842341771
-
AMI: A New General Purpose Quqntum Mechanical Molecular Model
-
(a) Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F. and Stewart, J. J. P. AMI: A New General Purpose Quqntum Mechanical Molecular Model, J. Am. Chem. Soc. 1985, 107, 3902-3909.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
35
-
-
45249125680
-
Calculations Applicable to Condensed Phases: The Combination of Self-Consistent Reaction Field Theory with Semi-Empirical Quantum-Chemical Methods
-
(b) Karelson, M. M.; Tamm, T.; Katritzky, A. R.; Cato, S. J.; Zerner, M. C. M. O. Calculations Applicable to Condensed Phases: The Combination of Self-Consistent Reaction Field Theory with Semi-Empirical Quantum-Chemical Methods. Tetrahedron Comput. Methodol. 1989, 2, 295-304.
-
(1989)
Tetrahedron Comput. Methodol.
, vol.2
, pp. 295-304
-
-
Karelson, M.M.1
Tamm, T.2
Katritzky, A.R.3
Cato, S.J.4
Zerner, M.C.M.O.5
-
37
-
-
45949120296
-
Descriptions of Molecular Shape Applied in Studies of Structure/Activity and Structure/Property Relationships
-
Rohrbaugh, R. H.; Jurs, P. C. Descriptions of Molecular Shape Applied in Studies of Structure/Activity and Structure/Property Relationships. Anal. Chim. Acta 1987, 199, 99-109.
-
(1987)
Anal. Chim. Acta
, vol.199
, pp. 99-109
-
-
Rohrbaugh, R.H.1
Jurs, P.C.2
-
38
-
-
8544254107
-
Structural Determination of Paraffin Boiling Points
-
Wiener, H. Structural Determination of Paraffin Boiling Points. J. Am. Chem. Soc. 1947, 69, 17-20.
-
(1947)
J. Am. Chem. Soc.
, vol.69
, pp. 17-20
-
-
Wiener, H.1
-
39
-
-
8644280181
-
On Characterization of Molecular Branching
-
Randić, M. On Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6609-6615
-
-
Randić, M.1
-
40
-
-
70449726482
-
Topological Indices in Organic Chemistry
-
Stankevich, M. I.; Stankevich, I. V.; Zefirov, N. S. Topological Indices in Organic Chemistry. Russ. Chem. Rev. (Engl. Transl.) 1988, 57, 191-208.
-
(1988)
Russ. Chem. Rev. (Engl. Transl.)
, vol.57
, pp. 191-208
-
-
Stankevich, M.I.1
Stankevich, I.V.2
Zefirov, N.S.3
-
41
-
-
0028460090
-
Predicting Physical Properties from Molecular Structure
-
Murugan, R.; Grendze, M. P.; Toomey, J. E., Jr.; Katritzky, A. R.; Karelson, M.; Lobanov, V.; Rachwal, P. Predicting Physical Properties from Molecular Structure. CHEMTECH 1994, 24, 17.
-
(1994)
CHEMTECH
, vol.24
, pp. 17
-
-
Murugan, R.1
Grendze, M.P.2
Toomey Jr., J.E.3
Katritzky, A.R.4
Karelson, M.5
Lobanov, V.6
Rachwal, P.7
-
42
-
-
0001728908
-
Quantum-Chemical Descriptors in QSAR/QSPR studies
-
Karelson, M., Lobanov, V. S.; Katritzky, A. R. Quantum-Chemical Descriptors in QSAR/QSPR studies. Chem. Rev. 1996, 96, 1027-1043.
-
(1996)
Chem. Rev.
, vol.96
, pp. 1027-1043
-
-
Karelson, M.1
Lobanov, V.S.2
Katritzky, A.R.3
-
43
-
-
10344253046
-
Development and Use of Charged Partial Surface Area Structural Descriptors in Computer-Assisted Quantitative Structure-Property Relationship Studies
-
Stanton, D. T.; Jurs, P. C. Development and Use of Charged Partial Surface Area Structural Descriptors in Computer-Assisted Quantitative Structure-Property Relationship Studies. Anal. Chem. 1990, 62, 2323-2329.
-
(1990)
Anal. Chem.
, vol.62
, pp. 2323-2329
-
-
Stanton, D.T.1
Jurs, P.C.2
-
44
-
-
0000955808
-
Computer-Assisted Prediction of Normal Boiling Points of Pyrans and Pyrroles
-
Stanton, D. T.; Egolf, L. M.; Jurs, P. C.; Hicks, M. G. Computer-Assisted Prediction of Normal Boiling Points of Pyrans and Pyrroles. J. Chem. Inf. Comput. Sci. 1992, 32, 306-316.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 306-316
-
-
Stanton, D.T.1
Egolf, L.M.2
Jurs, P.C.3
Hicks, M.G.4
-
45
-
-
33847086160
-
BC(DEF) Parameters. 1. The Intrinsic Dimensionality of Intermolecular Interactions in the Liquid State
-
Cramer, R. D. III BC(DEF) Parameters. 1. The Intrinsic Dimensionality of Intermolecular Interactions in the Liquid State. J. Am. Chem. Soc. 1980, 102, 1837-1849.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 1837-1849
-
-
Cramer III, R.D.1
-
46
-
-
0001927809
-
Quantum Chemical Parameters in Correlation Analysis of Gas-Liquid Chromatographic Retention Indices of Amines
-
(a) Osmialowski, K.; Halkiewicz, J.; Kaliszan, R. Quantum Chemical Parameters in Correlation Analysis of Gas-Liquid Chromatographic Retention Indices of Amines. J. Chromatogr. 1986, 361, 63-69.
-
(1986)
J. Chromatogr.
, vol.361
, pp. 63-69
-
-
Osmialowski, K.1
Halkiewicz, J.2
Kaliszan, R.3
-
47
-
-
0000356254
-
Scheme for the Calculation of the Electronegativities of Atoms in a Molecule in the Framework of Sanderson's Principle
-
(b) Zefirov, N. S.; Kirpichenok, M. A.; Izmailov, F. F.; Trofimov, M. I. Scheme for the Calculation of the Electronegativities of Atoms in a Molecule in the Framework of Sanderson's Principle. Dokl. Akad. Nauk (Engl. Transl.) 1987, 296, 883-887.
-
(1987)
Dokl. Akad. Nauk (Engl. Transl.)
, vol.296
, pp. 883-887
-
-
Zefirov, N.S.1
Kirpichenok, M.A.2
Izmailov, F.F.3
Trofimov, M.I.4
-
48
-
-
33751158410
-
Calculation of Dispersion Energy Shifts in Molecular Electronic Spectra
-
Rosch, N.; Zerner, M. C. Calculation of Dispersion Energy Shifts in Molecular Electronic Spectra. J. Phys. Chem. 1994, 98, 5817-5823.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 5817-5823
-
-
Rosch, N.1
Zerner, M.C.2
-
49
-
-
0347218009
-
Solvent-Shift Effects on Electronic Spectra and Excited-State Dipole Moments and Polarizabilities
-
Amos, A. T.; Burrows, B. L. Solvent-Shift Effects on Electronic Spectra and Excited-State Dipole Moments and Polarizabilities. Adv. Quantum Chem. 1973, 7, 289-313.
-
(1973)
Adv. Quantum Chem.
, vol.7
, pp. 289-313
-
-
Amos, A.T.1
Burrows, B.L.2
|