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Volumn 39, Issue 6, 1999, Pages 974-983

Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model

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EID: 0001159626     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci990071l     Document Type: Article
Times cited : (50)

References (50)
  • 1
    • 0028465367 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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
  • 29
    • 11744325593 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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
  • 43
    • 84988119932 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.