-
1
-
-
0019166075
-
Solubility and Partitioning I: Solubility of Nonelectrolytes in Water
-
Yalkowsky, S. H.; Valvani, S. C. Solubility and Partitioning I: Solubility of Nonelectrolytes in Water. J. Pharm. Sci. 1980, 69, 912-922.
-
(1980)
J. Pharm. Sci.
, vol.69
, pp. 912-922
-
-
Yalkowsky, S.H.1
Valvani, S.C.2
-
2
-
-
0026356342
-
The QSAR Prediction of Melting Point, a Property of Environmental Relevance
-
Dearden, J. C. The QSAR Prediction of Melting Point, a Property of Environmental Relevance. Sci. Total Environ. 1991, 109/110, 59-68.
-
(1991)
Sci. Total Environ.
, vol.109-110
, pp. 59-68
-
-
Dearden, J.C.1
-
3
-
-
0028886608
-
A Quantitative Structure-Transportability Relationship for the Release of a Series of Substituted Benzenes and a Pyridines from a Planar Polydimethylsiloxane Matrix
-
Matheson, L. E.; Chen, Y. A Quantitative Structure-Transportability Relationship for the Release of a Series of Substituted Benzenes and a Pyridines from a Planar Polydimethylsiloxane Matrix. Int. J. Pharm. 1995, 125, 297-307.
-
(1995)
Int. J. Pharm.
, vol.125
, pp. 297-307
-
-
Matheson, L.E.1
Chen, Y.2
-
4
-
-
0025169150
-
Melting Point, Boiling Point, and Symmetry
-
Abramowitz, R.; Yalkowsky, S. H. Melting Point, Boiling Point, and Symmetry. Pharm. Res. 1990, 7, 942-947.
-
(1990)
Pharm. Res.
, vol.7
, pp. 942-947
-
-
Abramowitz, R.1
Yalkowsky, S.H.2
-
5
-
-
0021263995
-
Toxicity and QSAR of Chlorophenols on Lebistes reticulatus
-
Benoit-Guyod, J-L; Andre, C.; Taillandier, G.; Rochat, J.; Boucherie, A. Toxicity and QSAR of Chlorophenols on Lebistes reticulatus. Ecotoxico. Environ. Saf. 1984, 8, 227-235.
-
(1984)
Ecotoxico. Environ. Saf.
, vol.8
, pp. 227-235
-
-
Benoit-Guyod, J.-L.1
Andre, C.2
Taillandier, G.3
Rochat, J.4
Boucherie, A.5
-
6
-
-
0023026964
-
Acute Toxicity and QSAR of Chlorophenols on Daphnia magna
-
Devillers, J.; Chambon, P. Acute Toxicity and QSAR of Chlorophenols on Daphnia magna. Bull. Environ. Contam. Toxicol. 1986, 37, 599-605.
-
(1986)
Bull. Environ. Contam. Toxicol.
, vol.37
, pp. 599-605
-
-
Devillers, J.1
Chambon, P.2
-
7
-
-
0028874099
-
Quantitative Structure Activity Relationships for Skin Corrosivity of Organic Acids, Bases and Phenols
-
Barratt, M. D. Quantitative Structure Activity Relationships for Skin Corrosivity of Organic Acids, Bases and Phenols. Toxicol. Let. 1995, 75, 169-176.
-
(1995)
Toxicol. Let.
, vol.75
, pp. 169-176
-
-
Barratt, M.D.1
-
8
-
-
0347216117
-
-
King, R. B., Rouvray, D. H., Eds.; Elsevier Science Publishers B. V.: Amsterdam
-
Hanson, M. P.; Rouvray, D. H. In Graph Theory and Topology in Chemistry; King, R. B., Rouvray, D. H., Eds.; Elsevier Science Publishers B. V.: Amsterdam, 1987; Vol. 51, pp 201-208.
-
(1987)
Graph Theory and Topology in Chemistry
, vol.51
, pp. 201-208
-
-
Hanson, M.P.1
Rouvray, D.H.2
-
9
-
-
0024034894
-
Molecular Modeling of the Physical Properties of the Alkanes
-
Needham, D. E.; Wei, I-C.; Seybold, P. G. Molecular Modeling of the Physical Properties of the Alkanes. J. Am. Chem. Soc. 1988, 110, 4186-4194.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 4186-4194
-
-
Needham, D.E.1
Wei, I.-C.2
Seybold, P.G.3
-
10
-
-
84985479277
-
Quantitative Description of Structural Effects on Melting Points of Substituted Alkanes
-
Charton, M.; Charton, B. Quantitative Description of Structural Effects on Melting Points of Substituted Alkanes. J. Phys. Org. Chem. 1994, 7, 196-206.
-
(1994)
J. Phys. Org. Chem.
, vol.7
, pp. 196-206
-
-
Charton, M.1
Charton, B.2
-
11
-
-
0027692921
-
Traditional Topological Indices vs Electronic, Geometrical, and Combined Molecular Descriptors in QSAR/QSPR Research
-
Katritzky, A. R.; Gordeeva, E. V. Traditional Topological Indices vs Electronic, Geometrical, and Combined Molecular Descriptors in QSAR/QSPR Research. J. Chem. Inf. Comput. Sci. 1993, 33, 835-857.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 835-857
-
-
Katritzky, A.R.1
Gordeeva, E.V.2
-
12
-
-
0001514390
-
Comprehensive Descriptors for Structural and Statistical Analysis. 1. Correlations between Structure and Physical Properties of Substituted Pyridines
-
Katritzky, A. R.; Lobanov, V. S.; Karelson, M.; Murugan, R.; Grendze, M. P.; Toomey, J. E., Jr. Comprehensive Descriptors for Structural and Statistical Analysis. 1. Correlations between Structure and Physical Properties of Substituted Pyridines. Rev. Roum. Chim. 1996, 41, 851-867.
-
(1996)
Rev. Roum. Chim.
, vol.41
, pp. 851-867
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
Murugan, R.4
Grendze, M.P.5
Toomey Jr., J.E.6
-
13
-
-
0001047845
-
Melting Point and Normal Boiling Point Correlations: Applications to Rigid Aromatic Compounds
-
Simamora, P.; Miller, A. H.; Yalkowsky, S. H. Melting Point and Normal Boiling Point Correlations: Applications to Rigid Aromatic Compounds. J. Chem. Inf. Comput. Sci. 1993, 33, 437-440.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 437-440
-
-
Simamora, P.1
Miller, A.H.2
Yalkowsky, S.H.3
-
14
-
-
0029341471
-
Boiling Point and Melting Point Prediction for Aliphatic, Non-Hydrogen-Bonding Compounds
-
Krzyzaniak, J. F.; Myrdal, P. B.; Simamora, P.; Yalkowsky, S. H. Boiling Point and Melting Point Prediction for Aliphatic, Non-Hydrogen-Bonding Compounds. Ind. Eng. Chem. Res. 1995, 34, 2530-2535.
-
(1995)
Ind. Eng. Chem. Res.
, vol.34
, pp. 2530-2535
-
-
Krzyzaniak, J.F.1
Myrdal, P.B.2
Simamora, P.3
Yalkowsky, S.H.4
-
15
-
-
0028517402
-
New Group Contribution Method for Estimating Properties of Pure Compounds
-
Constantinou, L.; Gani, R. New Group Contribution Method for Estimating Properties of Pure Compounds. AIChE J. 1994, 40, 1697-1710.
-
(1994)
AIChE J.
, vol.40
, pp. 1697-1710
-
-
Constantinou, L.1
Gani, R.2
-
16
-
-
18144404059
-
-
Katritzky, A. R.; Mu, L.; Lobanov, V. S.; Karelson, M. 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
-
17
-
-
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
-
18
-
-
0003516749
-
-
W. H. Freeman and Co.: New York, Chapter 19-20
-
Atkins, P. W. In Physical Chemistry, 5th ed.; W. H. Freeman and Co.: New York, 1994; Chapter 19-20, pp 663-717.
-
(1994)
Physical Chemistry, 5th Ed.
, pp. 663-717
-
-
Atkins, P.W.1
-
19
-
-
0004369718
-
Molecular Symmetry and Related Properties
-
Dannenfelser, R. M.; Surendran, N.; Yalkowsky, S. H. Molecular Symmetry and Related Properties. SAR QSAR Environ. Res. 1993, 17, 273-292.
-
(1993)
SAR QSAR Environ. Res.
, vol.17
, pp. 273-292
-
-
Dannenfelser, R.M.1
Surendran, N.2
Yalkowsky, S.H.3
-
21
-
-
0002669933
-
Crystal Chemistry in Organic Solids
-
Gavezzotti, A.; Simonetta, M. Crystal Chemistry in Organic Solids. Chem. Rev. 1982, 82, 1-13.
-
(1982)
Chem. Rev.
, vol.82
, pp. 1-13
-
-
Gavezzotti, A.1
Simonetta, M.2
-
22
-
-
84982361996
-
Chemistry and Applications of Liquid Crystals
-
Steinstrasser, R.; Pohl, L. Chemistry and Applications of Liquid Crystals. Angew. Chem., Int. Ed. Engl. 1973, 12, 617-630.
-
(1973)
Angew. Chem., Int. Ed. Engl.
, vol.12
, pp. 617-630
-
-
Steinstrasser, R.1
Pohl, L.2
-
23
-
-
0025118814
-
Crystallographic Consequences of Molecular Dissymmetry
-
Brittain, H. G. Crystallographic Consequences of Molecular Dissymmetry. Pharm. Res. 1990, 7, 683-690.
-
(1990)
Pharm. Res.
, vol.7
, pp. 683-690
-
-
Brittain, H.G.1
-
24
-
-
0003965863
-
-
CRC Press, Inc.: Boca Raton, FL
-
CRC Handbook of Chemistry and Physics, 65th ed.; Weast, R. C., Ed.; CRC Press, Inc.: Boca Raton, FL, 1984; pp C65-C576.
-
(1984)
CRC Handbook of Chemistry and Physics, 65th Ed.
-
-
Weast, R.C.1
-
25
-
-
0242481001
-
-
Serena Software: Bloomington, IN
-
PCMODEL, Molecular Modelling Package; Serena Software: Bloomington, IN, 1992.
-
(1992)
Molecular Modelling Package
-
-
-
27
-
-
0842341771
-
AM1: A New General Purpose Quantum Mechanical Molecular Model
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. AM1: A New General Purpose Quantum 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
-
28
-
-
84988122931
-
An Algorithm for the Location of Transition States
-
Baker, J. An Algorithm for the Location of Transition States. J. Comput. Chem. 1986, 7, 385-395.
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 385-395
-
-
Baker, J.1
-
29
-
-
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, 279-287.
-
(1995)
Chem. Soc. Rev.
, pp. 279-287
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
30
-
-
0003629544
-
-
Gainesville, FL
-
Katritzky, A. R.; Lobanov, V. S.; Karelson, M. CODESSA: Reference Manual, version 2.0; Gainesville, FL, 1994.
-
(1994)
CODESSA: Reference Manual, Version 2.0
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
31
-
-
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
-
32
-
-
70449726482
-
Topological Indices in Organic Chemistry
-
Stankevich, M. I.; Stankevich, I. V.; Zefirov, N. S. Topological Indices in Organic Chemistry. Russ. Chem. Rev. 1988, 57, 191-208.
-
(1988)
Russ. Chem. Rev.
, vol.57
, pp. 191-208
-
-
Stankevich, M.I.1
Stankevich, I.V.2
Zefirov, N.S.3
-
35
-
-
8644280181
-
On Characterization of Molecular Branching
-
Randic, M. On Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6609-6615
-
-
Randic, M.1
-
36
-
-
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
-
37
-
-
0000356254
-
Scheme for the Calculation of the Electronegativities of Atoms in a Molecule in the Framework of Sanderson's Principle
-
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 SSSR 1987, 296, 883-887.
-
(1987)
Dokl. Akad. Nauk SSSR
, vol.296
, pp. 883-887
-
-
Zefirov, N.S.1
Kirpichenok, M.A.2
Izmailov, F.F.3
Trofimov, M.I.4
-
38
-
-
0006299109
-
Electronegativity and Molecular Geometry. I. General Principles of the Method and Analysis of the Effect of Short-Range Electrostatic Interactions on Bond Lengths in Organic Molecules
-
Kirpichenok, M. A.; Zefirov, N. S. Electronegativity and Molecular Geometry. I. General Principles of the Method and Analysis of the Effect of Short-Range Electrostatic Interactions on Bond Lengths in Organic Molecules. Zh. Org. Khim. 1987, 23, 607-623.
-
(1987)
Zh. Org. Khim.
, vol.23
, pp. 607-623
-
-
Kirpichenok, M.A.1
Zefirov, N.S.2
-
39
-
-
10344253046
-
Development and Use of Charged Partial Surface Area Structural Descriptors in Computer-Assisted Quantitative Structure-Property Realtionship Studies
-
Stanton, D. T.; Jurs, P. C. Development and Use of Charged Partial Surface Area Structural Descriptors in Computer-Assisted Quantitative Structure-Property Realtionship Studies. Anal. Chem. 1990, 62, 2323-2329.
-
(1990)
Anal. Chem.
, vol.62
, pp. 2323-2329
-
-
Stanton, D.T.1
Jurs, P.C.2
-
40
-
-
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
-
41
-
-
0004209265
-
-
Woods, J. A., Ed.; Harper & Row, Publishers: New York
-
McQuarrie, D. A. In Statistical Thermodynamics; Woods, J. A., Ed.; Harper & Row, Publishers: New York, 1973.
-
(1973)
Statistical Thermodynamics
-
-
McQuarrie, D.A.1
-
44
-
-
37049075182
-
Molecular Symmetry, Melting Temperatures and Melting Enthalpies of Substituted Benzenes and Naphthalenes
-
Gavezzotti, A. Molecular Symmetry, Melting Temperatures and Melting Enthalpies of Substituted Benzenes and Naphthalenes. J. Chem. Soc., Perkin Trans. 2 1995, 1399-1404.
-
(1995)
J. Chem. Soc., Perkin Trans. 2
, pp. 1399-1404
-
-
Gavezzotti, A.1
|