메뉴 건너뛰기




Volumn 45, Issue 20, 2006, Pages 6860-6863

Kinney revisited: An improved group contribution method for the prediction of boiling points of acyclic alkanes

Author keywords

[No Author keywords available]

Indexed keywords

ABSOLUTE DEVIATION; BOILING POINTS; MOLECULAR CONNECTIVITY; NONLINEAR REGRESSION;

EID: 33750009790     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie0604425     Document Type: Article
Times cited : (18)

References (24)
  • 1
    • 33847624905 scopus 로고    scopus 로고
    • An improved characteristic molecular volume parameter for linear solvation energy relationships of acyclic alkanes
    • accepted for publication
    • Palatinus, J. A.; Carroll, F. A.; Argenton, A. A.; Quina, F. H. An Improved Characteristic Molecular Volume Parameter for Linear Solvation Energy Relationships of Acyclic Alkanes. J. Phys. Org. Chem., accepted for publication.
    • J. Phys. Org. Chem.
    • Palatinus, J.A.1    Carroll, F.A.2    Argenton, A.A.3    Quina, F.H.4
  • 2
    • 0000760153 scopus 로고
    • The number of isomeric hydrocarbons of the methane series
    • Henze, H. R.; Blair, C. M. The Number of Isomeric Hydrocarbons of the Methane Series. J. Am. Chem. Soc. 1931, 53, 3077.
    • (1931) J. Am. Chem. Soc. , vol.53 , pp. 3077
    • Henze, H.R.1    Blair, C.M.2
  • 6
    • 1842689997 scopus 로고    scopus 로고
    • Wiener-Hosoya index - A novel graph theoretical molecular descriptor
    • Randić, M. Wiener-Hosoya Index - A Novel Graph Theoretical Molecular Descriptor. J. Chem. Inf. Comput. Sci. 2004, 44, 373.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 373
    • Randić, M.1
  • 7
    • 0041859547 scopus 로고    scopus 로고
    • QSPR models based on molecular mechanics and quantum chemical calculations. 2. Thermodynamic properties of alkanes, alcohols, polyols, and ethers
    • Dyekjær, J. D.; Jönsdöttir, S. Ó. QSPR Models Based on Molecular Mechanics and Quantum Chemical Calculations. 2. Thermodynamic Properties of Alkanes, Alcohols, Polyols, and Ethers. Ind. Eng. Chem. Res. 2003, 42, 4241.
    • (2003) Ind. Eng. Chem. Res. , vol.42 , pp. 4241
    • Dyekjær, J.D.1    Jönsdöttir, S.Ó.2
  • 8
    • 1842759737 scopus 로고    scopus 로고
    • New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them
    • Ehresmann, B.; de Groot, M. J.; Alex, A.; Clark, T. New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them. J. Chem. Inf. Comput. Sci. 2004, 44, 658.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 658
    • Ehresmann, B.1    De Groot, M.J.2    Alex, A.3    Clark, T.4
  • 9
    • 0023362229 scopus 로고
    • Application of a nonlinear group-contribution model to the prediction of physical constants. 1. Predicting normal boiling points with molecular structure
    • Lai, W. Y.; Chen, D. H.; Maddox, R. N. Application of a Nonlinear Group-contribution Model to the Prediction of Physical Constants. 1. Predicting Normal Boiling Points with Molecular Structure. Ind. Eng. Chem. Res. 1987, 26, 1072.
    • (1987) Ind. Eng. Chem. Res. , vol.26 , pp. 1072
    • Lai, W.Y.1    Chen, D.H.2    Maddox, R.N.3
  • 10
    • 0000104192 scopus 로고    scopus 로고
    • Nonlinear multivariate regression outperforms several concisely designed neural networks on three QSPR data sets
    • Lučić, B.; Amie, D.; Trinajstić, N. Nonlinear Multivariate Regression Outperforms Several Concisely Designed Neural Networks on Three QSPR Data Sets. J. Chem. Inf. Comput. Sci. 2000, 40, 403.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 403
    • Lučić, B.1    Amie, D.2    Trinajstić, N.3
  • 11
    • 0035353661 scopus 로고    scopus 로고
    • On interpretation of well-known topological indices
    • Randić, M.; Zupan, J. On Interpretation of Well-Known Topological Indices. J. Chem. Inf. Comput. Sci. 2001, 41, 550.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 550
    • Randić, M.1    Zupan, J.2
  • 12
    • 0041854458 scopus 로고    scopus 로고
    • The nature of topological parameters. I. Are topological parameters fundamental properties?
    • Charton, M. The Nature of Topological Parameters. I. Are Topological Parameters Fundamental Properties? J. Comput.-Aided Mol. Des. 2003, 17, 197.
    • (2003) J. Comput.-aided Mol. Des. , vol.17 , pp. 197
    • Charton, M.1
  • 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.
    • (1938) J. Am. Chem. Soc. , vol.60 , pp. 3032
    • 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.
    • (1940) Ind. Eng. Chem. , vol.32 , pp. 559
    • Kinney, C.R.1
  • 16
    • 0000564932 scopus 로고    scopus 로고
    • On molecular polarizability: 2. Relationship to the boiling point of alkanes and alcohols
    • Cao, C.; Liu, S.; Li, Z. On Molecular Polarizability: 2. Relationship to the Boiling Point of Alkanes and Alcohols. J. Chem. Inf. Comput. Sci. 1999, 39, 1105.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1105
    • Cao, C.1    Liu, S.2    Li, Z.3
  • 17
    • 84946424878 scopus 로고    scopus 로고
    • Boiling point data
    • Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology; Gaithersburg, MD, June
    • Brown, R. L.; Stein, S. E. Boiling Point Data. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology; Gaithersburg, MD, June 2005 (http://webbook.nist.gov).
    • (2005) NIST Chemistry WebBook, NIST Standard Reference Database Number 69 , vol.69
    • Brown, R.L.1    Stein, S.E.2
  • 19
    • 8544254107 scopus 로고
    • Structural determination of paraffin boiling points
    • Wiener, H. Structural Determination of Paraffin Boiling Points. J. Am. Chem. Soc. 1947, 69, 17.
    • (1947) J. Am. Chem. Soc. , vol.69 , pp. 17
    • Wiener, H.1
  • 20
    • 33947441259 scopus 로고
    • Correlation of heats of isomerization, and differences in heats of vaporization of isomers, among the paraffin hydrocarbons
    • Wiener, H. Correlation of Heats of Isomerization, and Differences in Heats of Vaporization of Isomers, Among the Paraffin Hydrocarbons. J. Am. Chem. Soc. 1947, 69, 2636.
    • (1947) J. Am. Chem. Soc. , vol.69 , pp. 2636
    • Wiener, H.1
  • 21
    • 0037200871 scopus 로고    scopus 로고
    • A new method for the estimation of the normal boiling point of nonelectrolyte organic compounds
    • Cordes, W.; Rarey, J. A new method for the estimation of the normal boiling point of nonelectrolyte organic compounds. Fluid Phase Equilib. 2002, 201, 409.
    • (2002) Fluid Phase Equilib. , vol.201 , pp. 409
    • Cordes, W.1    Rarey, J.2
  • 22
    • 0033181311 scopus 로고    scopus 로고
    • Calculation of normal boiling points for alkane isomers by a second-order group contribution method
    • Iwai, Y.; Yamanaga, S.: Arai, Y. Calculation of normal boiling points for alkane isomers by a second-order group contribution method. Fluid Phase Equilib. 1999, 163, 1.
    • (1999) Fluid Phase Equilib. , vol.163 , pp. 1
    • Iwai, Y.1    Yamanaga, S.2    Arai, Y.3
  • 23
    • 0000251975 scopus 로고    scopus 로고
    • Neural network based quantitative structural property relations (QSPRs) for predicting boiling points of aliphatic hydrocarbons
    • Espinosa, G.; Yaffe, D.; Cohen, Y.; Arenas, A.; Giralt, F. Neural Network Based Quantitative Structural Property Relations (QSPRs) for Predicting Boiling Points of Aliphatic Hydrocarbons. J. Chem. Inf. Comput. Sci. 2000, 40, 859.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 859
    • Espinosa, G.1    Yaffe, D.2    Cohen, Y.3    Arenas, A.4    Giralt, F.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.