Li Yuxia, Zhu Yongchun. Molecular Inertia and Prediction of Boiling Point and Melting Point of Normal Alkanes[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 557-561. doi: 10.1088/1674-0068/13/5/557-561
Citation: Li Yuxia, Zhu Yongchun. Molecular Inertia and Prediction of Boiling Point and Melting Point of Normal Alkanes[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 557-561. doi: 10.1088/1674-0068/13/5/557-561

Molecular Inertia and Prediction of Boiling Point and Melting Point of Normal Alkanes

doi: 10.1088/1674-0068/13/5/557-561
  • Received Date: 2000-02-11
  • The boiling points and melting points of 15n-alkanes (carbon number 216) were predicted multiple linear regression based on the molecular structural parameters with molecular rotation model. The rotation inertia of molecular short axis are responsible for the boiling points(bp=-147·2-0·01189c+36·17nwithR=0·9985 andSD=6·97),buttherotational inertiainlongmolecularaxisandreorientation energy are responsible for thesawtoothbehaviorof melting pointsofn-alkanes. The multiple regressione-quation of four factors including rotational inertia in three dimensions and reorientation energy is successfully used to describe the melting points ofn-alkanes(withR=0·9999 andSD=1·07)
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Molecular Inertia and Prediction of Boiling Point and Melting Point of Normal Alkanes

doi: 10.1088/1674-0068/13/5/557-561

Abstract: The boiling points and melting points of 15n-alkanes (carbon number 216) were predicted multiple linear regression based on the molecular structural parameters with molecular rotation model. The rotation inertia of molecular short axis are responsible for the boiling points(bp=-147·2-0·01189c+36·17nwithR=0·9985 andSD=6·97),buttherotational inertiainlongmolecularaxisandreorientation energy are responsible for thesawtoothbehaviorof melting pointsofn-alkanes. The multiple regressione-quation of four factors including rotational inertia in three dimensions and reorientation energy is successfully used to describe the melting points ofn-alkanes(withR=0·9999 andSD=1·07)

Li Yuxia, Zhu Yongchun. Molecular Inertia and Prediction of Boiling Point and Melting Point of Normal Alkanes[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 557-561. doi: 10.1088/1674-0068/13/5/557-561
Citation: Li Yuxia, Zhu Yongchun. Molecular Inertia and Prediction of Boiling Point and Melting Point of Normal Alkanes[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 557-561. doi: 10.1088/1674-0068/13/5/557-561

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