### Abstract

A molecular similarity measure has been used to estimate the normal boiling points of a set of 267 haloalkanes with 1-4 carbon atoms. Molecular similarity/dissimilarity was quantified in terms of Euclidean distances of molecules in the eight dimensional principal component space derived from fifty-nine topological indices. Correlation coefficients between the experimental and estimated boiling points ranged from 0.854 to 0.943 in the K-nearest neighbor estimation of boiling points using a different number of nearest neighbors (K = 1-10, 15, 20, 25).

Original language | English (US) |
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Pages (from-to) | 1159-1173 |

Number of pages | 15 |

Journal | Croatica Chemica Acta |

Volume | 69 |

Issue number | 3 |

State | Published - Nov 1 1996 |

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## Cite this

Basak, S. C., Gute, B. D., & Grunwald, G. D. (1996). Estimation of the Normal Boiling Points of Haloalkanes Using Molecular Similarity.

*Croatica Chemica Acta*,*69*(3), 1159-1173.