Melting Point and Normal Boiling Point Correlations: Applications to Rigid Aromatic Compounds

Pahala Simamora; Allan H. Miller; Samuel H. Yalkowsky

doi:10.1021/ci00013a022

Melting Point and Normal Boiling Point Correlations: Applications to Rigid Aromatic Compounds

Pahala Simamora, Allan H. Miller, Samuel H. Yalkowsky

Pharmacology and Toxicology

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26 Scopus citations

Abstract

Simple group contribution approaches have been developed to estimate the boiling point and melting point of rigid organic molecules based on their chemical structures. The boiling point estimation requires only additive constitutive properties, whereas melting point prediction employs additive constitutive properties and symmetry. The effects of intramolecular hydrogen bonding and the presence of ortho substituents in biphenyls on the boiling and melting temperatures are discussed.

Original language	English (US)
Pages (from-to)	437-440
Number of pages	4
Journal	Journal of Chemical Information and Computer Sciences
Volume	33
Issue number	3
DOIs	https://doi.org/10.1021/ci00013a022
State	Published - 1993

ASJC Scopus subject areas

General Chemistry
Information Systems
Computer Science Applications
Computational Theory and Mathematics

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10.1021/ci00013a022

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@article{24702fe0c9b94d47837eb98eea20ee50,

title = "Melting Point and Normal Boiling Point Correlations: Applications to Rigid Aromatic Compounds",

abstract = "Simple group contribution approaches have been developed to estimate the boiling point and melting point of rigid organic molecules based on their chemical structures. The boiling point estimation requires only additive constitutive properties, whereas melting point prediction employs additive constitutive properties and symmetry. The effects of intramolecular hydrogen bonding and the presence of ortho substituents in biphenyls on the boiling and melting temperatures are discussed.",

author = "Pahala Simamora and Miller, {Allan H.} and Yalkowsky, {Samuel H.}",

year = "1993",

doi = "10.1021/ci00013a022",

language = "English (US)",

volume = "33",

pages = "437--440",

journal = "Journal of Chemical Information and Computer Sciences",

issn = "0095-2338",

publisher = "American Chemical Society",

number = "3",

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TY - JOUR

T1 - Melting Point and Normal Boiling Point Correlations

T2 - Applications to Rigid Aromatic Compounds

AU - Simamora, Pahala

AU - Miller, Allan H.

AU - Yalkowsky, Samuel H.

PY - 1993

Y1 - 1993

N2 - Simple group contribution approaches have been developed to estimate the boiling point and melting point of rigid organic molecules based on their chemical structures. The boiling point estimation requires only additive constitutive properties, whereas melting point prediction employs additive constitutive properties and symmetry. The effects of intramolecular hydrogen bonding and the presence of ortho substituents in biphenyls on the boiling and melting temperatures are discussed.

AB - Simple group contribution approaches have been developed to estimate the boiling point and melting point of rigid organic molecules based on their chemical structures. The boiling point estimation requires only additive constitutive properties, whereas melting point prediction employs additive constitutive properties and symmetry. The effects of intramolecular hydrogen bonding and the presence of ortho substituents in biphenyls on the boiling and melting temperatures are discussed.

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U2 - 10.1021/ci00013a022

DO - 10.1021/ci00013a022

M3 - Article

AN - SCOPUS:0001047845

SN - 0095-2338

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JO - Journal of Chemical Information and Computer Sciences

JF - Journal of Chemical Information and Computer Sciences

IS - 3

ER -

Melting Point and Normal Boiling Point Correlations: Applications to Rigid Aromatic Compounds

Abstract

ASJC Scopus subject areas

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