-
1
-
-
0028465367
-
Prediction of Boiling Points and Critical Temperatures of Industrially Important Organic Compounds from Molecular Structure
-
Egolf, L. M.; 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.M.1
Wessel, M.D.2
Jurs, P.C.3
-
2
-
-
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
-
3
-
-
0000734338
-
Prediction of Gas Chromatographic Retention Times and Response Factors Using a General Quantitative Structure-Property Relationship Treatment
-
Katritzky, A. R.; Ignatchenko, E. S.; Barcock, R. A.; Lobanov, V. S. Prediction of Gas Chromatographic Retention Times and Response Factors 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
-
4
-
-
0030913886
-
Prediction of Gas Chromatographic Relative Retention Times of Alkylbenzenes
-
Sutter, J. M.; Peterson, T. A.; Jurs, P. C. Prediction of Gas Chromatographic Relative Retention Times of Alkylbenzenes. Anal. Chim. Acta 1997, 342, 113.
-
(1997)
Anal. Chim. Acta
, vol.342
, pp. 113
-
-
Sutter, J.M.1
Peterson, T.A.2
Jurs, P.C.3
-
5
-
-
0000445633
-
Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure
-
Mitchell, B. E.; Jurs, P. C. Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 1998, 38, 489-496.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 489-496
-
-
Mitchell, B.E.1
Jurs, P.C.2
-
6
-
-
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
-
7
-
-
0043287365
-
Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure
-
Engelhardt, H. L.; Jurs, P. C. Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 1997, 37, 478-484.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 478-484
-
-
Engelhardt, H.L.1
Jurs, P.C.2
-
8
-
-
0000106813
-
Critical Constants from Parachor and Molar Refraction
-
Meissner, H. P. Critical Constants from Parachor and Molar Refraction. Chem. Eng. Prog. 1949, 45, 149-153.
-
(1949)
Chem. Eng. Prog.
, vol.45
, pp. 149-153
-
-
Meissner, H.P.1
-
9
-
-
84984083607
-
Critical Temperatures and Pressures of Hydrocarbons
-
Forman, J. C.; Thodos, G. Critical Temperatures and Pressures of Hydrocarbons. AIChE J. 1958, 4, 356-361.
-
(1958)
AIChE J.
, vol.4
, pp. 356-361
-
-
Forman, J.C.1
Thodos, G.2
-
10
-
-
84984086771
-
Critical Temperatures and Pressures of Organic Compounds
-
Forman, J. C.; Thodos, G. Critical Temperatures and Pressures of Organic Compounds. AIChE J. 1960, 6, 206-209.
-
(1960)
AIChE J.
, vol.6
, pp. 206-209
-
-
Forman, J.C.1
Thodos, G.2
-
11
-
-
0042050097
-
Linear Boiling Point Relationships
-
Ogata, Y.; Tsuchida, M. Linear Boiling Point Relationships. Ind. Eng. Chem. 1957, 49, 415-417.
-
(1957)
Ind. Eng. Chem.
, vol.49
, pp. 415-417
-
-
Ogata, Y.1
Tsuchida, M.2
-
12
-
-
0041548806
-
Boiling Points of Homologous Liquids
-
Somayajulu, G. R.; Palit, S. R. Boiling Points of Homologous Liquids. J. Am. Chem. Soc. 1957, 79, 2540-2544.
-
(1957)
J. Am. Chem. Soc.
, vol.79
, pp. 2540-2544
-
-
Somayajulu, G.R.1
Palit, S.R.2
-
13
-
-
0000051493
-
A System Correlating Molecular Structure of Organic Compounds with Their Boiling Points. I: Aliphatic Boiling Point Numbers
-
Kinney, C. R. A System Correlating Molecular Structure of Organic Compounds with Their Boiling Points. I: Aliphatic Boiling Point Numbers. J. Am. Chem. Soc. 1938, 60, 3032-3039.
-
(1938)
J. Am. Chem. Soc.
, vol.60
, pp. 3032-3039
-
-
Kinney, C.R.1
-
14
-
-
0009740402
-
Calculation of Boiling Points of Aliphatic Hydrocarbons
-
Kinney, C. R. Calculation of Boiling Points of Aliphatic Hydrocarbons. Ind. Eng. Chem. 1940, 32, 559-562.
-
(1940)
Ind. Eng. Chem.
, vol.32
, pp. 559-562
-
-
Kinney, C.R.1
-
15
-
-
84984086329
-
The Normal Boiling Points and Critical Constants of Saturated Aliphatic Hydrocarbons
-
G., T.
-
Stiel, L. I.; G., T. The Normal Boiling Points and Critical Constants of Saturated Aliphatic Hydrocarbons. AIChE J. 1962, 8, 527-529.
-
(1962)
AIChE J.
, vol.8
, pp. 527-529
-
-
Stiel, L.I.1
-
16
-
-
84972939236
-
Estimation of Pure-Component Properties from Group-Contributions
-
Reid, R. C.; Joback, K. G. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Comm. 1987, 57, 233-243.
-
(1987)
Chem. Eng. Comm.
, vol.57
, pp. 233-243
-
-
Reid, R.C.1
Joback, K.G.2
-
17
-
-
0018753824
-
-
Olson, E. C., Christofferson, R. E., Eds.; American Chemical Society: Washington, DC
-
Jurs, P. C.; Chou, J. T.; Yuan, M. In Olson, E. C., Christofferson, R. E., Eds.; American Chemical Society: Washington, DC, 1979; pp 103-129.
-
(1979)
, pp. 103-129
-
-
Jurs, P.C.1
Chou, J.T.2
Yuan, M.3
-
19
-
-
0028548591
-
Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
-
Luke, B. T. Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 1279-1287.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1279-1287
-
-
Luke, B.T.1
-
20
-
-
0029230341
-
Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing
-
Sutter, J. M.; Dixon, S. L.; Jurs, P. C. Automated 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
-
21
-
-
0028287738
-
Quantitative Structure-Activity Relationships for Toxicity of Phenols Using Regression Analysis and Computation Neural Networks
-
Xu, L.; Ball, J. W.; Dixon, S. L.; Jurs, P. C. Quantitative Structure-Activity Relationships for Toxicity of Phenols Using Regression Analysis and Computation 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
-
23
-
-
0025390935
-
MOPAC: A Semiempirical Molecular Orbital Program
-
Stewart, J. P. P. MOPAC: A Semiempirical Molecular Orbital Program. J. Comput.-Aided Mol. Des. 1990, 4, 1-105.
-
(1990)
J. Comput.-Aided Mol. Des.
, vol.4
, pp. 1-105
-
-
Stewart, J.P.P.1
-
27
-
-
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
-
28
-
-
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
-
29
-
-
11744325593
-
Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector
-
Liu, S.; Cao, C.; Li, Z. Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector, λ. J. Chem. Inf. Comput. Sci. 1998, 38, 8, 387-394.
-
(1998)
Λ. J. Chem. Inf. Comput. Sci.
, vol.38
, Issue.8
, pp. 387-394
-
-
Liu, S.1
Cao, C.2
Li, Z.3
-
30
-
-
85034132249
-
-
Ph.D. Dissertation, The Pennsylvania State University, University Park, PA
-
Mitchell, B. E. Ph.D. Dissertation, The Pennsylvania State University, University Park, PA, 1997.
-
(1997)
-
-
Mitchell, B.E.1
-
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
-
-
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
-
33
-
-
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
-
36
-
-
9444296174
-
Highly Discriminating Distance-Based Topological Index
-
Balaban, A. T. Highly Discriminating Distance-Based Topological Index. Chem. Phys. Lett. 1982, 89, 399-404.
-
(1982)
Chem. Phys. Lett.
, vol.89
, pp. 399-404
-
-
Balaban, A.T.1
-
37
-
-
0042050095
-
Superpendentic Index: A Novel Highly Discriminating Topological Descriptor for Predicting Biological Activity
-
Madan, A. K.; Gupta, S.; Singh, M. Superpendentic Index: A Novel Highly Discriminating Topological Descriptor for Predicting Biological Activity. J. Chem. Inf. Comput. Sci. 1999, 39, 9.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 9
-
-
Madan, A.K.1
Gupta, S.2
Singh, M.3
-
38
-
-
0003437218
-
-
Addison-Wesley: Reading, MA
-
Goldstein, H. Classical Mechanics; Addison-Wesley: Reading, MA, 1950; pp 144-156.
-
(1950)
Classical Mechanics
, pp. 144-156
-
-
Goldstein, H.1
-
39
-
-
18144404059
-
Correlation of Boiling Points with Molecular Structure. 1. a Training Set of 298 Diverse Organics and a Test Set of 9 Simple Organics
-
Katritzky, A. R.; Mu, L.; Lobanov, V. S.; Karelson, M. Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Organics. 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
-
40
-
-
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
-
41
-
-
0023324504
-
Molecular Shape and the Prediction of High-Performance Liquid Chromatographic Retention Indexes of Polycyclic Aromatic Hydrocarbons
-
Rohrbaugh, R. H.; Jurs, P. C. Molecular Shape and the Prediction of High-Performance Liquid Chromatographic Retention Indexes of Polycyclic Aromatic Hydrocarbons. Anal. Chem. 1987, 59, 1048.
-
(1987)
Anal. Chem.
, vol.59
, pp. 1048
-
-
Rohrbaugh, R.H.1
Jurs, P.C.2
-
42
-
-
85034135003
-
-
Yalkowsky, S. H., Sinkula, A. A., Valvani, S. C., Eds.; Marcel Dekker: New York, Chapter 10
-
Pearlman, R. S. In Molecular Surface Area and Volumes and their Use in Structure/Activity Relationships; Yalkowsky, S. H., Sinkula, A. A., Valvani, S. C., Eds.; Marcel Dekker: New York, 1980; Chapter 10.
-
(1980)
Molecular Surface Area and Volumes and Their use in Structure/Activity Relationships
-
-
Pearlman, R.S.1
-
43
-
-
84988119932
-
Charge Calculations in Molecular Mechanics IV: A General Method for Conjugated Systems
-
Abraham, R. J.; Smith, P. E. Charge Calculations in Molecular Mechanics IV: A General Method for Conjugated Systems. J. Comput. Chem. 1987, 13, 288-297.
-
(1987)
J. Comput. Chem.
, vol.13
, pp. 288-297
-
-
Abraham, R.J.1
Smith, P.E.2
-
44
-
-
84986487067
-
Atomic Charge Calculations for Quantitative Structure-Property Relationships
-
Dixon, S. L.; Jurs, P. C. Atomic Charge Calculations for Quantitative Structure-Property Relationships. J. Comput. Chem. 1992, 18, 492-504.
-
(1992)
J. Comput. Chem.
, vol.18
, pp. 492-504
-
-
Dixon, S.L.1
Jurs, P.C.2
-
45
-
-
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
-
46
-
-
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.
-
(1979)
J. Med. Chem.
, vol.22
, pp. 1238
-
-
Topliss, J.G.1
Edwards, R.P.2
-
48
-
-
0000497238
-
Boiling Point and Critical Temperature of a Heterogeneous Data Set: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks
-
Hall, L. H.; Story, C. T. Boiling Point and Critical Temperature of a Heterogeneous Data Set: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks. J. Chem. Inf. Comput. Sci. 1996, 56, 1004-1014.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.56
, pp. 1004-1014
-
-
Hall, L.H.1
Story, C.T.2
-
49
-
-
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
-
50
-
-
33751499087
-
The Electrotopological State: Structure Information at the Atomic Level for Molecular Graphs
-
Hall, L. H.; Mohney, B. M.; Kier, L. B. The Electrotopological State: Structure Information at the Atomic Level for Molecular Graphs. J. Chem. Inf. Comput. Sci. 1991, 31, 76-82.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 76-82
-
-
Hall, L.H.1
Mohney, B.M.2
Kier, L.B.3
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