A Quantitative Structure Property Relationship for Prediction of Flash Point of Alkanes Using Molecular Connectivity Indices

Morteza Atabati; Reza Emamalizadeh

doi:10.1016/S1004-9541(13)60483-8

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A Quantitative Structure Property Relationship for Prediction of Flash Point of Alkanes Using Molecular Connectivity Indices

化工热力学 | Updated：2026-01-06

- A Quantitative Structure Property Relationship for Prediction of Flash Point of Alkanes Using Molecular Connectivity Indices
- Chinese Journal of Chemical Engineering Vol. 21, Issue 4, Pages: 420-4261004-954160483-8(2013)
- Affiliations：
  
  School of Chemistry, Damghan University, Damghan 7,Iran,36716-4116
- Author bio：
- Funds：
- DOI：10.1016/S1004-9541(13)60483-8
  CLC：
- Published：2013
- Accepted：
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Morteza Atabati, Reza Emamalizadeh. A Quantitative Structure Property Relationship for Prediction of Flash Point of Alkanes Using Molecular Connectivity Indices[J]. Chin.J.Chem.Eng., 2013, 21(4): 420-426.
DOI：

Morteza Atabati, Reza Emamalizadeh. A Quantitative Structure Property Relationship for Prediction of Flash Point of Alkanes Using Molecular Connectivity Indices[J]. Chin.J.Chem.Eng., 2013, 21(4): 420-426. DOI： 10.1016/S1004-9541(13)60483-8.

摘要

Abstract

Many structure-property/activity studies use graph theoretical indices

which are based on the topological properties of a molecule viewed as a graph. Since topological indices can be derived directly from the molecular structure without any experimental effort

they provide a simple and straightforward method for property prediction. In this work the flash point of alkanes was modeled by a set of molecular connectivity indices (χ)

modified molecular connectivity indices (

) and valance molecular connectivity indices (

)

with?

?calculated using the hydrogen perturbation. A stepwise Multiple Linear Regression (MLR) method was used to select the best indices. The predicted flash points are in good agreement with the experimental data

with the average absolute deviation 4.3 K.

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