-
2
-
-
0003033213
-
The determination of acidity constants
-
Cookson R.F. The determination of acidity constants. Chem. Rev. 1974, 74:5-28.
-
(1974)
Chem. Rev.
, vol.74
, pp. 5-28
-
-
Cookson, R.F.1
-
5
-
-
0003669158
-
-
Pergamon Press, Oxford, UK, IUPAC Chemical Data Series No. 23
-
Sergeant E.P., Dempsey B. Ionization Constants of Organic Compounds in Aqueous Solution 1979, Pergamon Press, Oxford, UK, IUPAC Chemical Data Series No. 23.
-
(1979)
Ionization Constants of Organic Compounds in Aqueous Solution
-
-
Sergeant, E.P.1
Dempsey, B.2
-
6
-
-
84864359469
-
-
CRC Press, Boca Raton, FL, 8-51, D.R. Lide, W.M. Haynes (Eds.)
-
CRC Handbook of Chemistry hand Physics 2009-2010, 8-42. CRC Press, Boca Raton, FL, 8-51. 90th ed. D.R. Lide, W.M. Haynes (Eds.).
-
(2009)
CRC Handbook of Chemistry hand Physics
, pp. 8-42
-
-
-
9
-
-
0023199137
-
Temperature dependence of the acid dissociation constants of chloroquine
-
Ferrari V., Cutler D.J. Temperature dependence of the acid dissociation constants of chloroquine. J. Pharm. Sci. 1987, 76:554-556.
-
(1987)
J. Pharm. Sci.
, vol.76
, pp. 554-556
-
-
Ferrari, V.1
Cutler, D.J.2
-
10
-
-
84962467391
-
Theoretical calculations of acid dissociation constants: A review
-
Alongi K.S., Shields G.C. Theoretical calculations of acid dissociation constants: A review. Annu. Rep. Comput. Chem. 2010, 6:113-138.
-
(2010)
Annu. Rep. Comput. Chem.
, vol.6
, pp. 113-138
-
-
Alongi, K.S.1
Shields, G.C.2
-
11
-
-
75249088152
-
A reliable and efficient first-principles-based method for predicting pKa values
-
1. Methodology, 425-431; 2. Organic Acids, 432-442
-
Zhang S., Baker J., Pulay P. A reliable and efficient first-principles-based method for predicting pKa values. J. Phys. Chem. A 2010, 114. 1. Methodology, 425-431; 2. Organic Acids, 432-442.
-
(2010)
J. Phys. Chem. A
, vol.114
-
-
Zhang, S.1
Baker, J.2
Pulay, P.3
-
12
-
-
1642535349
-
First-principle predictions of absolute pKa's of organic acids in dimethyl sulfoxide solution
-
Fu Y., Liu L., Li R.-Q., Lui R., Guo Q.-X. First-principle predictions of absolute pKa's of organic acids in dimethyl sulfoxide solution. J. Am. Chem. Soc. 2004, 126:814-822.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 814-822
-
-
Fu, Y.1
Liu, L.2
Li, R.-Q.3
Lui, R.4
Guo, Q.-X.5
-
13
-
-
5344262585
-
Molecular structure-property relationships
-
Seybold P.G., May M., Bagal U.A. Molecular structure-property relationships. J. Chem. Educ. 1987, 64:575-581.
-
(1987)
J. Chem. Educ.
, vol.64
, pp. 575-581
-
-
Seybold, P.G.1
May, M.2
Bagal, U.A.3
-
15
-
-
0028460090
-
-
Marugan R., Grendze M.P., Toomey J.E., Katritzky A.R., Karelson M., Lobanov V., Rachwal P. Predicting Physical Properties from Molecular Structure, Chemtech 1994, p 17.
-
(1994)
Predicting Physical Properties from Molecular Structure, Chemtech
, pp. 17
-
-
Marugan, R.1
Grendze, M.P.2
Toomey, J.E.3
Katritzky, A.R.4
Karelson, M.5
Lobanov, V.6
Rachwal, P.7
-
16
-
-
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
-
17
-
-
0002905234
-
Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties
-
Katritzky A.R., Maran U., Lobanov V.S., Karelson M. Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties. J. Chem. Inf. Comput. Sci. 2000, 40:1-18.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1-18
-
-
Katritzky, A.R.1
Maran, U.2
Lobanov, V.S.3
Karelson, M.4
-
18
-
-
77958029276
-
Correlation of physical and chemical properties with chemical structure: Utility for prediction
-
Katritzky A.R., Kuanar M., Slavov S., Hall C.D., Karelson M., Kahn I., Dobchev D.A. Correlation of physical and chemical properties with chemical structure: Utility for prediction. Chem. Rev. 2010, 110:5714-5789.
-
(2010)
Chem. Rev.
, vol.110
, pp. 5714-5789
-
-
Katritzky, A.R.1
Kuanar, M.2
Slavov, S.3
Hall, C.D.4
Karelson, M.5
Kahn, I.6
Dobchev, D.A.7
-
19
-
-
0038282314
-
Theoretical property predictions
-
Livingstone D.J. Theoretical property predictions. Curr. Top. Med. Chem. 2003, 3:1171-1192.
-
(2003)
Curr. Top. Med. Chem.
, vol.3
, pp. 1171-1192
-
-
Livingstone, D.J.1
-
20
-
-
84856275825
-
Modern methods for estimation of ionization constants of organic compounds in solution
-
Zevatskii Yu.E., Samoilov D.V. Modern methods for estimation of ionization constants of organic compounds in solution. Russ. J. Org. Chem. 2011, 47:1423-1444.
-
(2011)
Russ. J. Org. Chem.
, vol.47
, pp. 1423-1444
-
-
Zevatskii, Y.1
Samoilov, D.V.2
-
21
-
-
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
-
22
-
-
0034779722
-
Molecular structure-property relationships for alkenes
-
Nelson S.D., Seybold P.G. Molecular structure-property relationships for alkenes. J. Mol. Graph. Mod. 2001, 20:36-53.
-
(2001)
J. Mol. Graph. Mod.
, vol.20
, pp. 36-53
-
-
Nelson, S.D.1
Seybold, P.G.2
-
23
-
-
0040694711
-
A simple model for the chromatographic retentions of polyhalogenated biphenyls
-
Seybold P.G., Bertrand J. A simple model for the chromatographic retentions of polyhalogenated biphenyls. Anal. Chem. 1993, 65:1631-1634.
-
(1993)
Anal. Chem.
, vol.65
, pp. 1631-1634
-
-
Seybold, P.G.1
Bertrand, J.2
-
24
-
-
46149141366
-
Solvatochromism and thermochromism of rhodamine solutions
-
Hinckley D.A., Seybold P.G., Borris D.P. Solvatochromism and thermochromism of rhodamine solutions. Spectrochim. Acta 1986, 42A:747-754.
-
(1986)
Spectrochim. Acta
, vol.42 A
, pp. 747-754
-
-
Hinckley, D.A.1
Seybold, P.G.2
Borris, D.P.3
-
25
-
-
45549110735
-
A Spectroscopic/thermodynamic study of the rhodamine B lactone=zwitterion equilibrium
-
Hinckley D.A., Seybold P.G. A Spectroscopic/thermodynamic study of the rhodamine B lactone=zwitterion equilibrium. Spectrochim. Acta 1988, 44A:1053-1059.
-
(1988)
Spectrochim. Acta
, vol.44 A
, pp. 1053-1059
-
-
Hinckley, D.A.1
Seybold, P.G.2
-
26
-
-
0023790133
-
Modeling the tissue solubilities and metabolic rate constant Vmax of halogenated methanes, ethanes, and ethylenes
-
Gargas M.L., Seybold P.G., Andersen M.E. Modeling the tissue solubilities and metabolic rate constant Vmax of halogenated methanes, ethanes, and ethylenes. Toxicol. Lett. 1988, 43:235-256.
-
(1988)
Toxicol. Lett.
, vol.43
, pp. 235-256
-
-
Gargas, M.L.1
Seybold, P.G.2
Andersen, M.E.3
-
27
-
-
0032617960
-
Explorations of molecular structure-property relationships
-
Seybold P.G. Explorations of molecular structure-property relationships. SAR QSAR Environ. Res. 1999, 10:101-115.
-
(1999)
SAR QSAR Environ. Res.
, vol.10
, pp. 101-115
-
-
Seybold, P.G.1
-
28
-
-
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
-
29
-
-
0017913240
-
Correlation of an Electronic Reactivity Index with Carcinogenicity in Polycyclic Aromatic Hydrocarbons
-
Berger G.D., Smith I.A., Seybold P.G., Serve M.P. Correlation of an Electronic Reactivity Index with Carcinogenicity in Polycyclic Aromatic Hydrocarbons. Tetrahedron Lett. 1978, 231-234.
-
(1978)
Tetrahedron Lett.
, pp. 231-234
-
-
Berger, G.D.1
Smith, I.A.2
Seybold, P.G.3
Serve, M.P.4
-
30
-
-
0018165744
-
Relationships between carcinogenicity and theoretical reactivity indices in polycyclic aromatic hydrocarbons
-
Smith I.A., Berger G.D., Seybold P.G., Serve M.P. Relationships between carcinogenicity and theoretical reactivity indices in polycyclic aromatic hydrocarbons. Cancer Res. 1978, 38:2968-2977.
-
(1978)
Cancer Res.
, vol.38
, pp. 2968-2977
-
-
Smith, I.A.1
Berger, G.D.2
Seybold, P.G.3
Serve, M.P.4
-
31
-
-
84987111319
-
A molecular orbital study of the metabolism and carcinogenecity of the phenols of benzo(a)pyrene
-
Seybold P.G., Gräslund A. A molecular orbital study of the metabolism and carcinogenecity of the phenols of benzo(a)pyrene. Int. J. Quantum Chem. QBS 1980, 7:261-270.
-
(1980)
Int. J. Quantum Chem. QBS
, vol.7
, pp. 261-270
-
-
Seybold, P.G.1
Gräslund, A.2
-
32
-
-
84864335517
-
Steric and electronic determinants of carcinogenicity in polycyclic aromatic hydrocarbons
-
Battelle Press, Columbus, M. Cooke, A.J. Dennis (Eds.)
-
Seybold P.G. Steric and electronic determinants of carcinogenicity in polycyclic aromatic hydrocarbons. Polynuclear Aromatic Hydrocarbons: Chemistry, Characterization and Carcinogenesis 1986, 839-854. Battelle Press, Columbus. M. Cooke, A.J. Dennis (Eds.).
-
(1986)
Polynuclear Aromatic Hydrocarbons: Chemistry, Characterization and Carcinogenesis
, pp. 839-854
-
-
Seybold, P.G.1
-
33
-
-
33747866218
-
Some relations between reaction rates and equilibrium constants
-
Hammett L.P. Some relations between reaction rates and equilibrium constants. Chem. Rev. 1935, 35:125-136.
-
(1935)
Chem. Rev.
, vol.35
, pp. 125-136
-
-
Hammett, L.P.1
-
34
-
-
0002801544
-
The effect of structure upon the reaction of organic compounds. Benzene derivatives
-
Hammett L.P. The effect of structure upon the reaction of organic compounds. Benzene derivatives. J. Am. Chem. Soc. 1937, 59:96-103.
-
(1937)
J. Am. Chem. Soc.
, vol.59
, pp. 96-103
-
-
Hammett, L.P.1
-
35
-
-
0000519497
-
Linear free energy relationships in rate and equilibria phenomena
-
Hammett L.P. Linear free energy relationships in rate and equilibria phenomena. Trans. Faraday Soc. 1938, 156-165.
-
(1938)
Trans. Faraday Soc.
, pp. 156-165
-
-
Hammett, L.P.1
-
37
-
-
4243664295
-
A Survey of Hammett Substituent Constants and Resonance and Field Parameters
-
Hansch C., Leo A., Taft R.W. A Survey of Hammett Substituent Constants and Resonance and Field Parameters. Chem. Rev. 1991, 91:165-195.
-
(1991)
Chem. Rev.
, vol.91
, pp. 165-195
-
-
Hansch, C.1
Leo, A.2
Taft, R.W.3
-
38
-
-
0000788692
-
Free energy relationships from rates of esterification and hydrolysis of aliphatic and ortho-substituted benzoate esters
-
Taft R.W. Free energy relationships from rates of esterification and hydrolysis of aliphatic and ortho-substituted benzoate esters. J. Am. Chem. Soc. 1952, 74:2729-2732.
-
(1952)
J. Am. Chem. Soc.
, vol.74
, pp. 2729-2732
-
-
Taft, R.W.1
-
39
-
-
33947453229
-
Polar and steric substituent constants for aliphatic and o-benzoate groups from rates of esterification and hydrolysis of esters
-
Taft R.W. Polar and steric substituent constants for aliphatic and o-benzoate groups from rates of esterification and hydrolysis of esters. J. Am. Chem. Soc. 1952, 74:3120-3128.
-
(1952)
J. Am. Chem. Soc.
, vol.74
, pp. 3120-3128
-
-
Taft, R.W.1
-
40
-
-
0000758102
-
Linear steric energy relationships
-
Taft R.W. Linear steric energy relationships. J. Am. Chem. Soc. 1953, 75:4538-4539.
-
(1953)
J. Am. Chem. Soc.
, vol.75
, pp. 4538-4539
-
-
Taft, R.W.1
-
41
-
-
26844528154
-
Correlation of the base strengths of amines
-
Hall H.K. Correlation of the base strengths of amines. J. Am. Chem. Soc. 1957, 79:5441-5444.
-
(1957)
J. Am. Chem. Soc.
, vol.79
, pp. 5441-5444
-
-
Hall, H.K.1
-
42
-
-
0041305313
-
Field and inductive effects on the base strengths of amines
-
Hall H.K. Field and inductive effects on the base strengths of amines. J. Am. Chem. Soc. 1956, 78:2570-2572.
-
(1956)
J. Am. Chem. Soc.
, vol.78
, pp. 2570-2572
-
-
Hall, H.K.1
-
43
-
-
0001411292
-
Acid Ionization constants of alcohols. II. Acidities of some substituted methanols and related compounds
-
Ballinger P., Long F.A. Acid Ionization constants of alcohols. II. Acidities of some substituted methanols and related compounds. J. Am. Chem. Soc. 1960, 82:795-798.
-
(1960)
J. Am. Chem. Soc.
, vol.82
, pp. 795-798
-
-
Ballinger, P.1
Long, F.A.2
-
44
-
-
0012281305
-
Prediction of pKa values
-
Marcel Dekker, New York, S.H. Yalkowsky, A.A. Sinkula, S.C. Valvani (Eds.)
-
Perrin D.D. Prediction of pKa values. Physical Chemical Properties of Drugs 1980, Marcel Dekker, New York. S.H. Yalkowsky, A.A. Sinkula, S.C. Valvani (Eds.).
-
(1980)
Physical Chemical Properties of Drugs
-
-
Perrin, D.D.1
-
45
-
-
0034323922
-
Substituent effects on the physical properties and pKa of aniline
-
Gross K.C., Seybold P.G. Substituent effects on the physical properties and pKa of aniline. Int. J. Quantum Chem. 2000, 80:1107-1115.
-
(2000)
Int. J. Quantum Chem.
, vol.80
, pp. 1107-1115
-
-
Gross, K.C.1
Seybold, P.G.2
-
46
-
-
0035914103
-
Comparison of quantum chemical parameters and Hammett constants in correlating pKa values of substituted anilines
-
Gross K.C., Seybold P.G., Peralta-Inga Z., Murray J.S., Politzer P. Comparison of quantum chemical parameters and Hammett constants in correlating pKa values of substituted anilines. J. Org. Chem. 2001, 66:6919-6925.
-
(2001)
J. Org. Chem.
, vol.66
, pp. 6919-6925
-
-
Gross, K.C.1
Seybold, P.G.2
Peralta-Inga, Z.3
Murray, J.S.4
Politzer, P.5
-
47
-
-
0035890870
-
Substituent effects on the physical properties and pKa of phenol
-
Gross K.C., Seybold P.G. Substituent effects on the physical properties and pKa of phenol. Int. J. Quantum Chem. 2001, 85:569-579.
-
(2001)
Int. J. Quantum Chem.
, vol.85
, pp. 569-579
-
-
Gross, K.C.1
Seybold, P.G.2
-
48
-
-
0037111965
-
Substituent effects on the electronic structure and pKa of benzoic acid
-
Hollingsworth C.A., Seybold P.G., Hadad C.M. Substituent effects on the electronic structure and pKa of benzoic acid. Int. J. Quantum Chem. 2002, 90:1396-1403.
-
(2002)
Int. J. Quantum Chem.
, vol.90
, pp. 1396-1403
-
-
Hollingsworth, C.A.1
Seybold, P.G.2
Hadad, C.M.3
-
49
-
-
0345472119
-
Correlation of Hammett's σ-values with electron densities calculated by molecular orbital theory
-
Jaffe H.H. Correlation of Hammett's σ-values with electron densities calculated by molecular orbital theory. J. Chem. Phys. 1952, 20:279-284.
-
(1952)
J. Chem. Phys.
, vol.20
, pp. 279-284
-
-
Jaffe, H.H.1
-
50
-
-
2442439484
-
Theoretical considerations concerning Hammett's equation. II. Calculation of σ-values for toluene and naphthalene
-
Jaffe H.H. Theoretical considerations concerning Hammett's equation. II. Calculation of σ-values for toluene and naphthalene. J. Chem. Phys. 1952, 20:778-780.
-
(1952)
J. Chem. Phys.
, vol.20
, pp. 778-780
-
-
Jaffe, H.H.1
-
51
-
-
0008926315
-
Theoretical considerations concerning Hammett's equation. III. σ-Values for pyridine and other Aza-substituted hydrocarbons
-
Jaffe H.H. Theoretical considerations concerning Hammett's equation. III. σ-Values for pyridine and other Aza-substituted hydrocarbons. J. Chem. Phys. 1952, 20:1554-1555.
-
(1952)
J. Chem. Phys.
, vol.20
, pp. 1554-1555
-
-
Jaffe, H.H.1
-
52
-
-
0000109766
-
Direct prediction of linear free energy substituent effects from 3D structures using comparative molecular field analysis. 1. Electronic effects of substituted benzoic acids
-
Kim K.H., Martin Y.C. Direct prediction of linear free energy substituent effects from 3D structures using comparative molecular field analysis. 1. Electronic effects of substituted benzoic acids. J. Org. Chem. 1991, 56:2723-2729.
-
(1991)
J. Org. Chem.
, vol.56
, pp. 2723-2729
-
-
Kim, K.H.1
Martin, Y.C.2
-
54
-
-
84988113034
-
Correlation analysis of substituent effects on the acidity of benzoic acids by the AM1 method
-
Sotomatsu T., Murata Y., Fujita T. Correlation analysis of substituent effects on the acidity of benzoic acids by the AM1 method. J. Comput. Chem. 1988, 10:94-98.
-
(1988)
J. Comput. Chem.
, vol.10
, pp. 94-98
-
-
Sotomatsu, T.1
Murata, Y.2
Fujita, T.3
-
55
-
-
20844460406
-
Estimation of Hammett sigma constants of substituted benzenes through accurate density-functional calculation of core-electron binding energy shifts
-
Takahar Y., Chong D.P. Estimation of Hammett sigma constants of substituted benzenes through accurate density-functional calculation of core-electron binding energy shifts. Int. J. Quantum Chem. 2005, 103:509-515.
-
(2005)
Int. J. Quantum Chem.
, vol.103
, pp. 509-515
-
-
Takahar, Y.1
Chong, D.P.2
-
56
-
-
0001310740
-
Calculated electrostatic potentials and local surface ionization energies of para-substituted anilines as measures of substituent effects
-
Haeberlein M., Murray J.S., Brinck T., Politzer P. Calculated electrostatic potentials and local surface ionization energies of para-substituted anilines as measures of substituent effects. Can. J. Chem. 1992, 70:2209-2214.
-
(1992)
Can. J. Chem.
, vol.70
, pp. 2209-2214
-
-
Haeberlein, M.1
Murray, J.S.2
Brinck, T.3
Politzer, P.4
-
57
-
-
84864330288
-
-
Sparc On-line Calculator.
-
Sparc On-line Calculator. http://ibmlc2.chem.uga.edu/sparc.
-
-
-
-
58
-
-
0030353420
-
Estimation of the Ionization pKa of Pharmaceutical Substances Using the Computer Program SPARC
-
Hilal S.H., El-Shabrawy Y., Carreira L.A., Karickhoff S.W., Toubar S.S., Rizk M. Estimation of the Ionization pKa of Pharmaceutical Substances Using the Computer Program SPARC. Talanta 1996, 43:607-619.
-
(1996)
Talanta
, vol.43
, pp. 607-619
-
-
Hilal, S.H.1
El-Shabrawy, Y.2
Carreira, L.A.3
Karickhoff, S.W.4
Toubar, S.S.5
Rizk, M.6
-
59
-
-
84864338184
-
-
Advanced Chemistry Development, Inc.
-
Advanced Chemistry Development, Inc. http://www.acdlabs.com/products.
-
-
-
-
60
-
-
73349118457
-
Comparison of nine programs predicting pKa values of pharmaceutical substances
-
Liao C., Nicklaus M.C. Comparison of nine programs predicting pKa values of pharmaceutical substances. J. Chem. Inf. Model. 2009, 49:2801-2812.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2801-2812
-
-
Liao, C.1
Nicklaus, M.C.2
-
61
-
-
78649513581
-
Comparative analysis of QSAR Models for Predicting pKa of organic oxygen acids and nitrogen bases from molecular structure
-
Yu H., Kühne R., Ebert R.-U., Schüürmann G. Comparative analysis of QSAR Models for Predicting pKa of organic oxygen acids and nitrogen bases from molecular structure. J. Chem. Inf. Model. 2010, 50:1949-1960.
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1949-1960
-
-
Yu, H.1
Kühne, R.2
Ebert, R.-U.3
Schüürmann, G.4
-
63
-
-
0024841682
-
Quantum-mechanically calculated properties for the development of quantitative structure-activity relationships (QSAR's). pKa-values of phenols and aromatic and aliphatic carboxylic acids
-
Grüber C., Bub V. Quantum-mechanically calculated properties for the development of quantitative structure-activity relationships (QSAR's). pKa-values of phenols and aromatic and aliphatic carboxylic acids. Chemosphere 1989, 19:1595-1609.
-
(1989)
Chemosphere
, vol.19
, pp. 1595-1609
-
-
Grüber, C.1
Bub, V.2
-
64
-
-
0032890374
-
Estimating the pKa of phenols, carboxylic acids and alcohols from semi-empirical quantum chemical methods
-
Citra M.J. Estimating the pKa of phenols, carboxylic acids and alcohols from semi-empirical quantum chemical methods. Chemosphere 1999, 38:191-206.
-
(1999)
Chemosphere
, vol.38
, pp. 191-206
-
-
Citra, M.J.1
-
65
-
-
11744331329
-
Estimation of pKa for organic oxyacids using calculated atomic charges
-
Dixon S.L., Jurs P. Estimation of pKa for organic oxyacids using calculated atomic charges. J. Comput. Chem. 1993, 14:1460-1467.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1460-1467
-
-
Dixon, S.L.1
Jurs, P.2
-
66
-
-
0036854321
-
Estimation of pKa using semiempirical molecular orbital methods. Part 1. Application to phenols and carboxylic acids
-
Tehan B.G., Lloyd E.J., Wong M.G., Pitt W.R., Montana J.G., Manallack D.T., Gancia E. Estimation of pKa using semiempirical molecular orbital methods. Part 1. Application to phenols and carboxylic acids. Quant. Struct. Act. Relat. 2002, 21:457-472.
-
(2002)
Quant. Struct. Act. Relat.
, vol.21
, pp. 457-472
-
-
Tehan, B.G.1
Lloyd, E.J.2
Wong, M.G.3
Pitt, W.R.4
Montana, J.G.5
Manallack, D.T.6
Gancia, E.7
-
67
-
-
0036854264
-
Estimation of pKa using semiempirical molecular orbital methods. Part 2. Application to amines, anilines, and various nitrogen containing heterocyclic compounds
-
Tehan B.G., Lloyd E.J., Wong M.G., Pitt W.R., Montana J.G., Gancia E., Manallack D.T. Estimation of pKa using semiempirical molecular orbital methods. Part 2. Application to amines, anilines, and various nitrogen containing heterocyclic compounds. Quant. Struct. Act. Relat. 2002, 21:473-485.
-
(2002)
Quant. Struct. Act. Relat.
, vol.21
, pp. 473-485
-
-
Tehan, B.G.1
Lloyd, E.J.2
Wong, M.G.3
Pitt, W.R.4
Montana, J.G.5
Gancia, E.6
Manallack, D.T.7
-
68
-
-
55349095068
-
Analysis of the pKas of aliphatic amines using quantum chemical descriptors
-
Seybold P.G. Analysis of the pKas of aliphatic amines using quantum chemical descriptors. Int. J. Quantum Chem. 2008, 108:2849-2855.
-
(2008)
Int. J. Quantum Chem.
, vol.108
, pp. 2849-2855
-
-
Seybold, P.G.1
-
69
-
-
80054014157
-
A class project combining organic chemistry, quantum chemistry, and statistics
-
Simons M., Topper A., Southerland B., Seybold P.G. A class project combining organic chemistry, quantum chemistry, and statistics. Annu. Rep. Comput. Chem. 2011, 7:237-249.
-
(2011)
Annu. Rep. Comput. Chem.
, vol.7
, pp. 237-249
-
-
Simons, M.1
Topper, A.2
Southerland, B.3
Seybold, P.G.4
-
70
-
-
34247255912
-
Estimation of pKa for druglike compounds using semiempirical and information-based descriptors
-
Jelfs S., Ertl P., Selzer P. Estimation of pKa for druglike compounds using semiempirical and information-based descriptors. J. Chem. Inf. Model. 2007, 47:450-459.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 450-459
-
-
Jelfs, S.1
Ertl, P.2
Selzer, P.3
-
71
-
-
33845768501
-
Prediction of pKa values for aliphatic carboxylic acids and alcohols with empirical atomic charge descriptors
-
Zhang J., Kleinöder T., Gasteiger J. Prediction of pKa values for aliphatic carboxylic acids and alcohols with empirical atomic charge descriptors. J. Chem. Inf. Model. 2006, 46:2256-2266.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 2256-2266
-
-
Zhang, J.1
Kleinöder, T.2
Gasteiger, J.3
-
72
-
-
49149147973
-
Iterative partial equalization of orbital electronegativity-A rapid access to atomic charges
-
Gasteiger J., Marsili M. Iterative partial equalization of orbital electronegativity-A rapid access to atomic charges. Tetrahedron 1980, 36:3219-3228.
-
(1980)
Tetrahedron
, vol.36
, pp. 3219-3228
-
-
Gasteiger, J.1
Marsili, M.2
-
73
-
-
0037026962
-
Comparison of different atomic charge schemes for predicting pKa variations in substituted anilines and phenols
-
Gross K.C., Seybold P.G., Hadad C.M. Comparison of different atomic charge schemes for predicting pKa variations in substituted anilines and phenols. Int. J. Quantum Chem. 2002, 90:445-458.
-
(2002)
Int. J. Quantum Chem.
, vol.90
, pp. 445-458
-
-
Gross, K.C.1
Seybold, P.G.2
Hadad, C.M.3
-
75
-
-
84986492477
-
Atomic charges derived from semiempirical methods
-
Besler B.H., Merz K.M., Kollman P.A. Atomic charges derived from semiempirical methods. J. Comput. Chem. 1990, 11:431-439.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 431-439
-
-
Besler, B.H.1
Merz, K.M.2
Kollman, P.A.3
-
76
-
-
33845185172
-
A new population analysis based on atomic polar tensors
-
Cioslowski J. A new population analysis based on atomic polar tensors. J. Am. Chem. Soc. 1989, 111:8333-8336.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8333-8336
-
-
Cioslowski, J.1
-
77
-
-
36849131708
-
Criteria for the construction of good self-consistent-field molecular orbital wave functions, and the significance of LCAO-MO population analysis
-
Mulliken R.S. Criteria for the construction of good self-consistent-field molecular orbital wave functions, and the significance of LCAO-MO population analysis. J. Chem. Phys. 1962, 36:3428.
-
(1962)
J. Chem. Phys.
, vol.36
, pp. 3428
-
-
Mulliken, R.S.1
-
79
-
-
4243333196
-
On the Nonorthoganality Problem
-
Löwdin P.-O. On the Nonorthoganality Problem. Adv. Quantum Chem. 1970, 5:185-199.
-
(1970)
Adv. Quantum Chem.
, vol.5
, pp. 185-199
-
-
Löwdin, P.-O.1
-
81
-
-
80051968896
-
Predicting pKa values of substituted phenols from atomic charges: Comparison of different quantum mechanical methods and charge distribution schemes
-
Varekova R.S., Geidl S., Ionescu C.-M., Skrehota O., Kudera M., Sehnal D., Bouchal T., Abagyan R., Huber H.J., Koca J. Predicting pKa values of substituted phenols from atomic charges: Comparison of different quantum mechanical methods and charge distribution schemes. J. Chem. Inf. Model. 2011, 51:1795-1806.
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 1795-1806
-
-
Varekova, R.S.1
Geidl, S.2
Ionescu, C.-M.3
Skrehota, O.4
Kudera, M.5
Sehnal, D.6
Bouchal, T.7
Abagyan, R.8
Huber, H.J.9
Koca, J.10
-
82
-
-
0003138066
-
An ab initio LCAO-MO study of the substituent effect in benzenoid systems: meta- and para-Substituted benzoic acids
-
Böhm S., Kuthan J. An ab initio LCAO-MO study of the substituent effect in benzenoid systems: meta- and para-Substituted benzoic acids. Int. J. Quantum Chem. 1984, 26:21-33.
-
(1984)
Int. J. Quantum Chem.
, vol.26
, pp. 21-33
-
-
Böhm, S.1
Kuthan, J.2
-
83
-
-
73049111151
-
Correlations between quantum chemical indices and the pKas of a diverse set of organic phenols
-
Kreye W.C., Seybold P.G. Correlations between quantum chemical indices and the pKas of a diverse set of organic phenols. Int. J. Quantum Chem. 2009, 109:3679-3684.
-
(2009)
Int. J. Quantum Chem.
, vol.109
, pp. 3679-3684
-
-
Kreye, W.C.1
Seybold, P.G.2
-
84
-
-
0000235295
-
Assessment of a new local exchange functional OPTX
-
Hoe W.-M., Cohen A.J., Handy N.C. Assessment of a new local exchange functional OPTX. Chem. Phys. Lett. 2001, 341:319-328.
-
(2001)
Chem. Phys. Lett.
, vol.341
, pp. 319-328
-
-
Hoe, W.-M.1
Cohen, A.J.2
Handy, N.C.3
-
85
-
-
84961980743
-
COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
-
Klamt A., Schüürmann G. COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 1993, 2:799-805.
-
(1993)
J. Chem. Soc. Perkin Trans.
, vol.2
, pp. 799-805
-
-
Klamt, A.1
Schüürmann, G.2
-
86
-
-
84961974409
-
Absolute pKa determinations for substituted phenols
-
Liptak M.D., Gross K.C., Seybold P.G., Feldgus S., Shields G.C. Absolute pKa determinations for substituted phenols. J. Am. Chem. Soc. 2002, 124:6421-6427.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 6421-6427
-
-
Liptak, M.D.1
Gross, K.C.2
Seybold, P.G.3
Feldgus, S.4
Shields, G.C.5
-
87
-
-
37049101326
-
Theoretical correlation of substituent effects on the acidity of benzoic acids in the vapor phase
-
La Manna G., Tschinke V., Paolini L. Theoretical correlation of substituent effects on the acidity of benzoic acids in the vapor phase. J. Chem. Soc. Perkin trans. II 1985, 1393-1394.
-
(1985)
J. Chem. Soc. Perkin trans. II
, pp. 1393-1394
-
-
La Manna, G.1
Tschinke, V.2
Paolini, L.3
-
88
-
-
7944220743
-
Relationships between the HOMO energies and pKa values in monocyclic and bicyclic azines
-
Soscún Machado H.J., Hinchliffe A. Relationships between the HOMO energies and pKa values in monocyclic and bicyclic azines. J. Mol. Struct. (THEOCHEM) 1995, 339:255-258.
-
(1995)
J. Mol. Struct. (THEOCHEM)
, vol.339
, pp. 255-258
-
-
Soscún Machado, H.J.1
Hinchliffe, A.2
-
89
-
-
77956688253
-
Average local ionization energies: Significance and applications
-
Elsevier, Amsterdam, C. Parkanyi (Ed.)
-
Murray J.S., Politzer P. Average local ionization energies: Significance and applications. Theoretical Organic Chemistry 1998, Elsevier, Amsterdam. C. Parkanyi (Ed.).
-
(1998)
Theoretical Organic Chemistry
-
-
Murray, J.S.1
Politzer, P.2
-
91
-
-
4544228375
-
Relationships Between aqueous acidities and computed surface-electrostatic potentials and local ionization energies of substituted phenols and benzoic acids
-
Ma Y., Gross K.C., Hollingsworth C.A., Seybold P.G., Murray J.S. Relationships Between aqueous acidities and computed surface-electrostatic potentials and local ionization energies of substituted phenols and benzoic acids. J. Mol. Mod. 2004, 10:235-239.
-
(2004)
J. Mol. Mod.
, vol.10
, pp. 235-239
-
-
Ma, Y.1
Gross, K.C.2
Hollingsworth, C.A.3
Seybold, P.G.4
Murray, J.S.5
-
92
-
-
14544306424
-
Theoretical study of hydrogen-bonded complexes of chlorophenols with water or ammonia: Correlations and predictions of pKa values
-
Han J., Deming R.L., Tao F.-M. Theoretical study of hydrogen-bonded complexes of chlorophenols with water or ammonia: Correlations and predictions of pKa values. J. Phys. Chem. A 2005, 109:1159-1167.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 1159-1167
-
-
Han, J.1
Deming, R.L.2
Tao, F.-M.3
-
93
-
-
21644477186
-
Molecular structures and properties of the complete series of bromophenols: Density functional theory calculations
-
Han J., Lee H., Tao F.-M. Molecular structures and properties of the complete series of bromophenols: Density functional theory calculations. J. Phys. Chem. A 2005, 109:5186-5192.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 5186-5192
-
-
Han, J.1
Lee, H.2
Tao, F.-M.3
-
94
-
-
31144439102
-
Correlations and predictions of pKa values for fluorophenols and bromophenols using hydrogen-bonded complexes with ammonia
-
Han J., Tao F.-M. Correlations and predictions of pKa values for fluorophenols and bromophenols using hydrogen-bonded complexes with ammonia. J. Phys. Chem. A 2006, 110:257-263.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 257-263
-
-
Han, J.1
Tao, F.-M.2
-
95
-
-
84962408511
-
Correlations and predictions of carboxylic acid pKa values using intermolecular structure and properties of hydrogen-bonded complexes
-
Tao L., Han J., Tao F.-M. Correlations and predictions of carboxylic acid pKa values using intermolecular structure and properties of hydrogen-bonded complexes. J. Phys. Chem. A 2008, 112:775-782.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 775-782
-
-
Tao, L.1
Han, J.2
Tao, F.-M.3
-
96
-
-
33745757312
-
PKa Prediction Using Group Philicity
-
Parthasarathi R., Padmanabhan J., Elango M., Chitra K., Subramanian V., Chattaraj P.K. pKa Prediction Using Group Philicity. J. Phys. Chem. A 2006, 110:6540-6544.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 6540-6544
-
-
Parthasarathi, R.1
Padmanabhan, J.2
Elango, M.3
Chitra, K.4
Subramanian, V.5
Chattaraj, P.K.6
-
97
-
-
55549093137
-
Acidity of meta- and para-substituted aromatic acids: A conceptual DFT study
-
Gupta K., Giri S., Chattaraj P.K. Acidity of meta- and para-substituted aromatic acids: A conceptual DFT study. New J. Chem. 2008, 32:1945-1952.
-
(2008)
New J. Chem.
, vol.32
, pp. 1945-1952
-
-
Gupta, K.1
Giri, S.2
Chattaraj, P.K.3
-
99
-
-
0038443475
-
Substructure versus whole-molecule approaches for calculating log P
-
Mannhold R., Petrauskas A. Substructure versus whole-molecule approaches for calculating log P. QSAR Comb. Sci. 2003, 22:466-475.
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 466-475
-
-
Mannhold, R.1
Petrauskas, A.2
-
100
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer R.D., Patterson D.E., Bunce J.D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 1988, 110:5959-5967.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
101
-
-
0032723279
-
Application of Multivariate data analysis methods to comparative molecular field analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components
-
Gargallo R., Sotriffer C.A., Liedl K.R., Rode B.M. Application of Multivariate data analysis methods to comparative molecular field analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components. J. Comput. Aided Mol. Des. 1999, 13:611-623.
-
(1999)
J. Comput. Aided Mol. Des.
, vol.13
, pp. 611-623
-
-
Gargallo, R.1
Sotriffer, C.A.2
Liedl, K.R.3
Rode, B.M.4
-
102
-
-
0036628547
-
Novel methods for the prediction of log P, pKa, and log D
-
Xing L., Glen R.C. Novel methods for the prediction of log P, pKa, and log D. J. Chem. Inf. Comput. Sci. 2002, 42:796-805.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 796-805
-
-
Xing, L.1
Glen, R.C.2
-
103
-
-
0042292781
-
Partial least-squares method for spectrofluorometric analysis of mixtures of humic acid and ligninsulfonate
-
Lindberg W., Persson J.-Å., Wold S. Partial least-squares method for spectrofluorometric analysis of mixtures of humic acid and ligninsulfonate. Anal. Chem. 1983, 55:643-648.
-
(1983)
Anal. Chem.
, vol.55
, pp. 643-648
-
-
Lindberg, W.1
Persson, J.-Å.2
Wold, S.3
-
104
-
-
0038512085
-
Predicting pKa by molecular tree structured fingerprints and PLS
-
Xing L., Glen R.C., Clark R.D. Predicting pKa by molecular tree structured fingerprints and PLS. J. Chem. Inf. Comput. Sci. 2003, 43:870-879.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 870-879
-
-
Xing, L.1
Glen, R.C.2
Clark, R.D.3
-
105
-
-
56449089334
-
PKa prediction of monoprotic small molecules the SMARTS way
-
Lee A.C., Yu J.-Y., Crippen G.M. pKa prediction of monoprotic small molecules the SMARTS way. J. Chem. Inf. Model. 2008, 48:2042-2053.
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 2042-2053
-
-
Lee, A.C.1
Yu, J.-Y.2
Crippen, G.M.3
-
106
-
-
24044549995
-
Prediction of pKa for neutral and basic drugs based on radial basis function neural networks and the heuristic method
-
Luan F., Ma W., Zhang H., Zhang X., Liu M., Hu Z., Fan B. Prediction of pKa for neutral and basic drugs based on radial basis function neural networks and the heuristic method. Pharm. Res. 2005, 22:1454-1460.
-
(2005)
Pharm. Res.
, vol.22
, pp. 1454-1460
-
-
Luan, F.1
Ma, W.2
Zhang, H.3
Zhang, X.4
Liu, M.5
Hu, Z.6
Fan, B.7
-
107
-
-
58549107560
-
Application of principal component-genetic algorithm-artificial neural network for prediction acidity constant of various nitrogen-containing compounds in water
-
Habibi-Yangjeh A., Pourbasheer E., Danandeeh-Jenagharad M. Application of principal component-genetic algorithm-artificial neural network for prediction acidity constant of various nitrogen-containing compounds in water. Monatsh. Chem. 2009, 140:15-27.
-
(2009)
Monatsh. Chem.
, vol.140
, pp. 15-27
-
-
Habibi-Yangjeh, A.1
Pourbasheer, E.2
Danandeeh-Jenagharad, M.3
-
109
-
-
79951824875
-
Practical calculation of molecular acidity with the aid of a reference molecule
-
Burger S.K., Liu S., Ayers P.W. Practical calculation of molecular acidity with the aid of a reference molecule. J. Phys. Chem. A 2011, 115:1293-1304.
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 1293-1304
-
-
Burger, S.K.1
Liu, S.2
Ayers, P.W.3
-
111
-
-
33748905333
-
Model for aqueous solvation based on class iv atomic charges and first solvation shell effects
-
Chambers C.C., Hawkins G.D., Cramer C.J., Truhlar D.G. Model for aqueous solvation based on class iv atomic charges and first solvation shell effects. J. Phys. Chem. 1996, 100:16385-16398.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16385-16398
-
-
Chambers, C.C.1
Hawkins, G.D.2
Cramer, C.J.3
Truhlar, D.G.4
-
112
-
-
84962385262
-
Self-consistent reaction field model for aqueous and nonaqueous solutions based on accurate polarized partial charge models
-
Marenich A.V., Olson R.M., Kelly C.P., Cramer C.J., Truhlar D.J. Self-consistent reaction field model for aqueous and nonaqueous solutions based on accurate polarized partial charge models. J. Chem. Theory Comput. 2007, 3:2011-2033.
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 2011-2033
-
-
Marenich, A.V.1
Olson, R.M.2
Kelly, C.P.3
Cramer, C.J.4
Truhlar, D.J.5
-
113
-
-
79958043256
-
PKa prediction from an ab initio Bond Length: Part 2-Phenols
-
Harding A.P., Popelier P.L.A. pKa prediction from an ab initio Bond Length: Part 2-Phenols. Phys. Chem. Chem. Phys. 2011, 13:11264-11282.
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 11264-11282
-
-
Harding, A.P.1
Popelier, P.L.A.2
-
114
-
-
33745597056
-
AM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
-
Rocha G.B., Freire R.O., Simas A.M., Stewart J.J.P. AM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. J. Comput. Chem. 2006, 27:1101-1111.
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1101-1111
-
-
Rocha, G.B.1
Freire, R.O.2
Simas, A.M.3
Stewart, J.J.P.4
-
115
-
-
0001576358
-
Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O-H infrared frequency shifts
-
Hagelin H., Murray J.S., Brinck T., Berthelot M., Politzer P. Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O-H infrared frequency shifts. Can. J. Chem. 1995, 73:483-488.
-
(1995)
Can. J. Chem.
, vol.73
, pp. 483-488
-
-
Hagelin, H.1
Murray, J.S.2
Brinck, T.3
Berthelot, M.4
Politzer, P.5
-
117
-
-
0344887064
-
Equilibrium acidities in dimethyl sulfoxide solution
-
Bordwell F.G. Equilibrium acidities in dimethyl sulfoxide solution. Acc. Chem. Res. 1988, 21:456-463.
-
(1988)
Acc. Chem. Res.
, vol.21
, pp. 456-463
-
-
Bordwell, F.G.1
-
118
-
-
0001561187
-
Acid ionization constants of alcohols. I. Trifluoroethanol in the solvents H2O and D2O
-
Ballinger P., Long F.A. Acid ionization constants of alcohols. I. Trifluoroethanol in the solvents H2O and D2O. J. Am. Chem. Soc. 1959, 81:1050-1053.
-
(1959)
J. Am. Chem. Soc.
, vol.81
, pp. 1050-1053
-
-
Ballinger, P.1
Long, F.A.2
-
119
-
-
0000026284
-
Comparison of substituent effects on dissociation and conjugation of phenols with those of carboxylic acids in acetonitrile, N,N-dimethylformamide, and dimethyl sulfoxide
-
Chantooni M.K., Kolthoff I.M. Comparison of substituent effects on dissociation and conjugation of phenols with those of carboxylic acids in acetonitrile, N,N-dimethylformamide, and dimethyl sulfoxide. J. Phys. Chem. 1976, 80:1306-1310.
-
(1976)
J. Phys. Chem.
, vol.80
, pp. 1306-1310
-
-
Chantooni, M.K.1
Kolthoff, I.M.2
-
120
-
-
34748814428
-
Bronsted basicities in the gas phase, acetonitrile, and tetrahydrofuran
-
Rööm E.-I., Kütt A., Kaljurand I., Koppel I., Leito I., Koppel I.A., Mishima M., Goto K., Miyahara Y. Bronsted basicities in the gas phase, acetonitrile, and tetrahydrofuran. Chem. Eur. J. 2007, 13:7631-7643.
-
(2007)
Chem. Eur. J.
, vol.13
, pp. 7631-7643
-
-
Rööm, E.-I.1
Kütt, A.2
Kaljurand, I.3
Koppel, I.4
Leito, I.5
Koppel, I.A.6
Mishima, M.7
Goto, K.8
Miyahara, Y.9
-
121
-
-
0031790878
-
Extended lithium ion pair indicator scale in tetrahydrofuran
-
Streitwieser A., Wang D.Z., Stratakis M., Facchetti A., Gareyev R., Abbotto A., Krom J.A., Kilway K.V. Extended lithium ion pair indicator scale in tetrahydrofuran. Can. J. Chem. 1998, 76:765-769.
-
(1998)
Can. J. Chem.
, vol.76
, pp. 765-769
-
-
Streitwieser, A.1
Wang, D.Z.2
Stratakis, M.3
Facchetti, A.4
Gareyev, R.5
Abbotto, A.6
Krom, J.A.7
Kilway, K.V.8
-
122
-
-
0000164572
-
Acidity measurements in THF: V. Heteroaromatic compounds containing 5-membered rings
-
Fraser R.R., Mansour T.S., Savard S. Acidity measurements in THF: V. Heteroaromatic compounds containing 5-membered rings. Can. J. Chem. 1985, 63:3505-3509.
-
(1985)
Can. J. Chem.
, vol.63
, pp. 3505-3509
-
-
Fraser, R.R.1
Mansour, T.S.2
Savard, S.3
-
123
-
-
0001030014
-
Equilibria involving organic anions in dimethyl sulfoxide and N-methylpyrrolidin-2-one: Acidities, ion pairing, and hydrogen bonding
-
Bordwell F.G., Branca J.C., Hughes D.L., Olmstead W.N. Equilibria involving organic anions in dimethyl sulfoxide and N-methylpyrrolidin-2-one: Acidities, ion pairing, and hydrogen bonding. J. Org. Chem. 1980, 45:3305-3313.
-
(1980)
J. Org. Chem.
, vol.45
, pp. 3305-3313
-
-
Bordwell, F.G.1
Branca, J.C.2
Hughes, D.L.3
Olmstead, W.N.4
-
124
-
-
0001601489
-
The relative acidity of water, methanol, and other weak acids in isopropyl alcohol solution
-
Hine J., Hine M. The relative acidity of water, methanol, and other weak acids in isopropyl alcohol solution. J. Am. Chem. Soc. 1952, 74:5266-5271.
-
(1952)
J. Am. Chem. Soc.
, vol.74
, pp. 5266-5271
-
-
Hine, J.1
Hine, M.2
-
125
-
-
33845277980
-
Structural and solvent effects evaluated from acidities measured in dimethyl sulfoxide and in the gas phase
-
Taft R.W., Bordwell F.G. Structural and solvent effects evaluated from acidities measured in dimethyl sulfoxide and in the gas phase. Acc. Chem. Res. 1988, 21:463-469.
-
(1988)
Acc. Chem. Res.
, vol.21
, pp. 463-469
-
-
Taft, R.W.1
Bordwell, F.G.2
-
126
-
-
0001644701
-
Prediction, parsimony, and noise
-
Gauch H.C. Prediction, parsimony, and noise. Am. Sci. 1993, 81:468-478.
-
(1993)
Am. Sci.
, vol.81
, pp. 468-478
-
-
Gauch, H.C.1
|