-
1
-
-
0025249622
-
Project 821: Pure Component Liquid Vapor Pressure Measurements
-
Daubert, T. E.; Jones, D. K. Project 821: Pure Component Liquid Vapor Pressure Measurements. AIChE Symp. Ser. 1990, 86, 29-39.
-
(1990)
AIChE Symp. Ser.
, vol.86
, pp. 29-39
-
-
Daubert, T.E.1
Jones, D.K.2
-
3
-
-
0004370409
-
The Vapor Pressure of Environmentally Significant Organic Chemicals: A Review of Methods and Data at Ambient Temperature
-
Site, A. D. The Vapor Pressure of Environmentally Significant Organic Chemicals: A Review of Methods and Data at Ambient Temperature. J. Phys. Chem. Ref. Data 1997, 26, 157-193.
-
(1997)
J. Phys. Chem. Ref. Data
, vol.26
, pp. 157-193
-
-
Site, A.D.1
-
4
-
-
0022077365
-
Estimation of Vapor Pressures for Polychlorinated Biphenyls: A Comparison of Eleven Predictive Methods
-
Burkhard, L. P.; Andren, A. W.; Armstrong, D. E. Estimation of Vapor Pressures for Polychlorinated Biphenyls: A Comparison of Eleven Predictive Methods. Environ. Sci. Technol. 1985, 19, 500-507.
-
(1985)
Environ. Sci. Technol.
, vol.19
, pp. 500-507
-
-
Burkhard, L.P.1
Andren, A.W.2
Armstrong, D.E.3
-
5
-
-
0000113278
-
Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach
-
Basak, S. C.; Gute, B. D.; Grunwald, G. D. Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach. J. Chem. Inf. Comput. Sci. 1997, 37, 651-655.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 651-655
-
-
Basak, S.C.1
Gute, B.D.2
Grunwald, G.D.3
-
6
-
-
0001011568
-
QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients
-
Katritzky, A. R.; Wang. Y.; Sild, S.; Tamm, T. QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients. J. Chem. Inf. Comput. Sci. 1998, 38, 720-725.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 720-725
-
-
Katritzky, A.R.1
Wang, Y.2
Sild, S.3
Tamm, T.4
-
7
-
-
0000853599
-
QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors
-
Liang, C. K.; Gallagher, D. A. QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 321-324.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 321-324
-
-
Liang, C.K.1
Gallagher, D.A.2
-
8
-
-
0025249504
-
Project 801: The DIPPR Data Compilation Project
-
Buck. E.; Daubert, T. E. Project 801: The DIPPR Data Compilation Project. AIChE Symp. Ser. 1990, 86, 5-14.
-
(1990)
AIChE Symp. Ser.
, vol.86
, pp. 5-14
-
-
Buck, E.1
Daubert, T.E.2
-
9
-
-
0003845932
-
-
Indiana University, Bloomington, IN, Program 455
-
Stewart, J. P. P. MOPAC 6.0, Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN, Program 455.
-
MOPAC 6.0, Quantum Chemistry Program Exchange
-
-
Stewart, J.P.P.1
-
10
-
-
0025390935
-
Mopac: A semiempirical orbital program
-
Stewart, J. P. P. Mopac: A semiempirical orbital program. J. Comput.-Aided Mol. Des. 1990, 4, 1-103.
-
(1990)
J. Comput.-Aided Mol. Des.
, vol.4
, pp. 1-103
-
-
Stewart, J.P.P.1
-
12
-
-
8544254107
-
Structural Determination of Paraffin Boiling Points
-
Wiener, H. J. 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.J.1
-
13
-
-
0018296978
-
Search for all Self-Avoiding Paths for Molecular Graphs
-
Randic, M.; Brissey, G. M.; Spencer, R. B.; Wilkins, C. L. Search for all Self-Avoiding Paths for Molecular Graphs. Comput. Chem. 1979, 3, 5-13.
-
(1979)
Comput. Chem.
, vol.3
, pp. 5-13
-
-
Randic, M.1
Brissey, G.M.2
Spencer, R.B.3
Wilkins, C.L.4
-
14
-
-
0021477860
-
On Molecular Identification Numbers
-
Randic, M. On Molecular Identification Numbers. J. Chem. Inf. Comput. Sci. 1984, 24, 164-175.
-
(1984)
J. Chem. Inf. Comput. Sci.
, vol.24
, pp. 164-175
-
-
Randic, M.1
-
16
-
-
0022649337
-
Distinguishing Atom Differences in a Molecular Graph Shape Index
-
Kier, L. B. Distinguishing Atom Differences in a Molecular Graph Shape Index. Quant. Struct.-Act. Relat. Pharmacol., Chem. Biol. 1986, 5, 7-12.
-
(1986)
Quant. Struct.-Act. Relat. Pharmacol., Chem. Biol.
, vol.5
, pp. 7-12
-
-
Kier, L.B.1
-
17
-
-
85037502986
-
-
Ph.D. Thesis, The Pennsylvania State University, University Park, PA.
-
Dixon, S. L. Ph.D. Thesis, The Pennsylvania State University, University Park, PA. 1994.
-
(1994)
-
-
Dixon, S.L.1
-
19
-
-
85037520597
-
-
Yalkowsky, S. H., Sinkula, A. A., Valvani, S. C., Eds.; Marcel Dekker Inc.: New York, Chapter 10
-
Perlman, R. S. In Physical Chemical Properties of Drugs; Yalkowsky, S. H., Sinkula, A. A., Valvani, S. C., Eds.; Marcel Dekker Inc.: New York, 1980, Chapter 10.
-
(1980)
Physical Chemical Properties of Drugs
-
-
Perlman, R.S.1
-
20
-
-
0002233999
-
A Simple Method for the Representation, Quantification, and Comparison of the Volumes and Shapes of Chemical Compounds
-
Stouch, T. R.; Jurs, P. C. A Simple Method for the Representation, Quantification, and Comparison of the Volumes and Shapes of Chemical Compounds. J. Chem. Inf. Comput. Sci. 1986, 26, 4-12.
-
(1986)
J. Chem. Inf. Comput. Sci.
, vol.26
, pp. 4-12
-
-
Stouch, T.R.1
Jurs, P.C.2
-
21
-
-
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
-
22
-
-
0018709674
-
Chance Factors in Studies of Quantitative Structure-Activity Relationships
-
Topliss, J. G.; Edwards, R. P. Chance Factors in Studies of Quantitative Structure-Activity Relationships. J. Med. Chem. 1979. 22, 1238-1244.
-
(1979)
J. Med. Chem.
, vol.22
, pp. 1238-1244
-
-
Topliss, J.G.1
Edwards, R.P.2
-
23
-
-
0004045548
-
-
Data Handling in Science & Technology; Kalivas, J. H., Ed.; Elsevier: Amsterdam, Chapter 5
-
Sutter, J. M.; Jurs, P. C. Adaptation of Simulated Annealing to Chemical Optimization Problems. In Data Handling in Science & Technology; Kalivas, J. H., Ed.; Elsevier: Amsterdam, 1995; Vol. 15, Chapter 5.
-
(1995)
Adaptation of Simulated Annealing to Chemical Optimization Problems.
, vol.15
-
-
Sutter, J.M.1
Jurs, P.C.2
-
24
-
-
0000915947
-
Computer-Assisted Prediction of Normal Boiling Points of Furans, Tetrahydrofurans, and Thiophenes
-
Stanton, D. T.; Jurs, P. C.; Hicks, M. G. Computer-Assisted Prediction of Normal Boiling Points of Furans, Tetrahydrofurans, and Thiophenes. J. Chem. Inf. Comput. Sci. 1991, 31, 301-310.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 301-310
-
-
Stanton, D.T.1
Jurs, P.C.2
Hicks, M.G.3
-
26
-
-
0029230341
-
Automaled Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing
-
Sutter, J. M.; Dixon, S. L.; Jurs, P. C. Automaled Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing. J. Chem. Inf. Comput. Sci. 1995, 35, 77-84.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 77-84
-
-
Sutter, J.M.1
Dixon, S.L.2
Jurs, P.C.3
-
27
-
-
0028287738
-
Quantitative Structure-Property Relationships for Toxicity of Phenols Using Regression Analysis and Computational Neural Networks
-
Xu, L.; Ball, J. W.; Dixon, S. L.; Jurs, P. C. Quantitative Structure-Property Relationships for Toxicity of Phenols Using Regression Analysis and Computational Neural Networks. Environ. Toxicol. Chem. 1994, 13, 841-851.
-
(1994)
Environ. Toxicol. Chem.
, vol.13
, pp. 841-851
-
-
Xu, L.1
Ball, J.W.2
Dixon, S.L.3
Jurs, P.C.4
-
28
-
-
12044254082
-
Prediction of Reduced Ion Mobility Constants from Structural Information Using Multiple Linear Regression Analysis and Computational Neural Networks
-
Wessel, M. D.; Jurs, P. C. Prediction of Reduced Ion Mobility Constants from Structural Information Using Multiple Linear Regression Analysis and Computational Neural Networks. Anal. Chem. 1994, 66, 2480-2487.
-
(1994)
Anal. Chem.
, vol.66
, pp. 2480-2487
-
-
Wessel, M.D.1
Jurs, P.C.2
-
29
-
-
0027212862
-
Statistics Using Neural Networks: Chance Effects
-
Livingstone, D. J.; Manallack, D. T. Statistics Using Neural Networks: Chance Effects. J. Med. Chem. 1993, 36, 1295-1297.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 1295-1297
-
-
Livingstone, D.J.1
Manallack, D.T.2
-
30
-
-
0016771380
-
Molecular Connectivity I: Relationship to Nonspecific Local Anesthesia
-
Kier, L. B.; Hall, L. H.; Murray, W. J.; Randic, M. Molecular Connectivity I: Relationship to Nonspecific Local Anesthesia. J. Pharm. Sci. 1975, 64, 1971-1974.
-
(1975)
J. Pharm. Sci.
, vol.64
, pp. 1971-1974
-
-
Kier, L.B.1
Hall, L.H.2
Murray, W.J.3
Randic, M.4
-
31
-
-
0017033395
-
Molecular Connectivity VII: Specific Treatment to Heteroatoms
-
Kier, L. B.; Hall, L. H. Molecular Connectivity VII: Specific Treatment to Heteroatoms. J. Pharm. Sci. 1976, 65, 1806-1809.
-
(1976)
J. Pharm. Sci.
, vol.65
, pp. 1806-1809
-
-
Kier, L.B.1
Hall, L.H.2
-
32
-
-
0028465367
-
Prediction of Boiling Points and Critical Temperatures of Industrially Important Organic Compounds from Molecular Structure
-
Egolf, L. E.; Wessel, M. D.; Jurs, P. C. Prediction of Boiling Points and Critical Temperatures of Industrially Important Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 1994, 34, 947-956.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 947-956
-
-
Egolf, L.E.1
Wessel, M.D.2
Jurs, P.C.3
-
33
-
-
0000118057
-
Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds
-
Wessel, M. D.; Jurs, P. C. Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds. 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
-
35
-
-
0027284874
-
Understanding and Using Genetic Algorithms Part 1. Concepts, Properties and Context
-
Lucasius, C. B.; Kateman, G. Understanding and Using Genetic Algorithms Part 1. Concepts, Properties and Context. Chemom. Intell. Lab. Syst. 1993, 19, 1-33.
-
(1993)
Chemom. Intell. Lab. Syst.
, vol.19
, pp. 1-33
-
-
Lucasius, C.B.1
Kateman, G.2
-
36
-
-
0027321503
-
Genetic Algorithms in Chemistry
-
Hibbert, D. B. Genetic Algorithms in Chemistry. Chemom. Intell. Lab. Syst. 1993, 19, 277-293.
-
(1993)
Chemom. Intell. Lab. Syst.
, vol.19
, pp. 277-293
-
-
Hibbert, D.B.1
-
37
-
-
0001159624
-
Prediction of Vapor Pressures of Hydrocarbons and Halohydrocarbons from Molecular Structure with a Computational Neural Network Model
-
Goll, E. S.; Jurs, P. C. Prediction of Vapor Pressures of Hydrocarbons and Halohydrocarbons from Molecular Structure with a Computational Neural Network Model. J. Chem. Inf. Comput. Sci. 1999, 39, 1081-1089.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1081-1089
-
-
Goll, E.S.1
Jurs, P.C.2
|