### Abstract

A comparative study of structure-boiling point modeling for a set of 180 acyclic and cyclic hydrocarbons (DS-180) and two of its subsets (one containing a selection of 76 acyclic and cyclic alkanes (DS-76), and the other containing 104 (DS-104) mono- and polycyclic butanes through octanes) using several known and novel distance-related indices is reported. The distance-related indices used were as follows: Wiener index, hyper-Wiener index, detour index, hyper-detour index, Harary index, Pasaréti index, Vérhalom index, Wiener-sum index, inverse Wiener-sum index and the product-form version of the Wiener index. Additional indices used were the total number of paths, the Hosoya Z index, the total walk count index, the number of carbon atoms, and the number of rings in the hydrocarbon. The best models for predicting the boiling points of 76, 104, and 180 acyclic and cyclic alkanes contain the natural logarithm of the cross-products of the Hosoya and detour index and of the Pasaréti index and the number of rings. This result extends earlier work by us^{2,7} and Rücker and Rücker^{8} on the use of the Wiener, detour, and Hosoya indices in modeling boiling points of alkanes and cycloalkanes. It also supports later work by Rücker and Rücker9 on the use of the descriptor combination for the same purpose.

Original language | English |
---|---|

Pages (from-to) | 527-535 |

Number of pages | 9 |

Journal | Journal of Chemical Information and Computer Sciences |

Volume | 41 |

Issue number | 3 |

DOIs | |

Publication status | Published - 2001 |

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### ASJC Scopus subject areas

- Chemistry(all)
- Computational Theory and Mathematics
- Computer Science Applications
- Information Systems

### Cite this

*Journal of Chemical Information and Computer Sciences*,

*41*(3), 527-535. https://doi.org/10.1021/ci0000777

**Distance-Related Indexes in the Quantitative Structure-Property Relationship Modeling.** / Lučić, Bono; Lukovits, I.; Nikolić, Sonja; Trinajstić, Nenad.

Research output: Contribution to journal › Article

*Journal of Chemical Information and Computer Sciences*, vol. 41, no. 3, pp. 527-535. https://doi.org/10.1021/ci0000777

}

TY - JOUR

T1 - Distance-Related Indexes in the Quantitative Structure-Property Relationship Modeling

AU - Lučić, Bono

AU - Lukovits, I.

AU - Nikolić, Sonja

AU - Trinajstić, Nenad

PY - 2001

Y1 - 2001

N2 - A comparative study of structure-boiling point modeling for a set of 180 acyclic and cyclic hydrocarbons (DS-180) and two of its subsets (one containing a selection of 76 acyclic and cyclic alkanes (DS-76), and the other containing 104 (DS-104) mono- and polycyclic butanes through octanes) using several known and novel distance-related indices is reported. The distance-related indices used were as follows: Wiener index, hyper-Wiener index, detour index, hyper-detour index, Harary index, Pasaréti index, Vérhalom index, Wiener-sum index, inverse Wiener-sum index and the product-form version of the Wiener index. Additional indices used were the total number of paths, the Hosoya Z index, the total walk count index, the number of carbon atoms, and the number of rings in the hydrocarbon. The best models for predicting the boiling points of 76, 104, and 180 acyclic and cyclic alkanes contain the natural logarithm of the cross-products of the Hosoya and detour index and of the Pasaréti index and the number of rings. This result extends earlier work by us2,7 and Rücker and Rücker8 on the use of the Wiener, detour, and Hosoya indices in modeling boiling points of alkanes and cycloalkanes. It also supports later work by Rücker and Rücker9 on the use of the descriptor combination for the same purpose.

AB - A comparative study of structure-boiling point modeling for a set of 180 acyclic and cyclic hydrocarbons (DS-180) and two of its subsets (one containing a selection of 76 acyclic and cyclic alkanes (DS-76), and the other containing 104 (DS-104) mono- and polycyclic butanes through octanes) using several known and novel distance-related indices is reported. The distance-related indices used were as follows: Wiener index, hyper-Wiener index, detour index, hyper-detour index, Harary index, Pasaréti index, Vérhalom index, Wiener-sum index, inverse Wiener-sum index and the product-form version of the Wiener index. Additional indices used were the total number of paths, the Hosoya Z index, the total walk count index, the number of carbon atoms, and the number of rings in the hydrocarbon. The best models for predicting the boiling points of 76, 104, and 180 acyclic and cyclic alkanes contain the natural logarithm of the cross-products of the Hosoya and detour index and of the Pasaréti index and the number of rings. This result extends earlier work by us2,7 and Rücker and Rücker8 on the use of the Wiener, detour, and Hosoya indices in modeling boiling points of alkanes and cycloalkanes. It also supports later work by Rücker and Rücker9 on the use of the descriptor combination for the same purpose.

UR - http://www.scopus.com/inward/record.url?scp=0035353653&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035353653&partnerID=8YFLogxK

U2 - 10.1021/ci0000777

DO - 10.1021/ci0000777

M3 - Article

C2 - 11410027

AN - SCOPUS:0035353653

VL - 41

SP - 527

EP - 535

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 3

ER -