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Chemcial Industry and Engineering 2004, Vol. 21 Issue (6) :398-405    DOI:
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Calculation of Thermal Capacity for Haloalkanes by Molecular Structure Vibration Nature Frequencies
QIU Ming-hua, CAO Chen-zhong, ZENG Rong-jin (Department of Chemistry, Hunan University of Science and Technology, Hunan Xiangtan 411201, China)
(Department of Chemistry, Hunan University of Science and Technology, Hunan Xiangtan 411201, China

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Abstract A haloalkane molecule can be treated as a system of multi-freedom vibration. Using the method of modal analysis method of theory of vibration, the fundamental frequency and total frequency are calculated. The fundamental frequency (ω_0), the total frequency (∑ω_i), the numbers of the mass-points (N) and the numbers of (C—H) in the molecules (n_H) are selected as structural information indices of the molecules. The QSPR model is expressed as:C_p=a_0+a_1ω_0+a_2∑ω_i+a_3n_H+a_4N.Based on the model, the multivariate regression analyses are performed in the data sets at the same temperature, and the different temperature. The relationship between the structural indices and the properties may be expressed in a secondary polynomial function of (1/T). The correlation coefficients are more than 0.996.
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Received 2004-11-15; published 2004-11-15
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QIU Ming-hua, CAO Chen-zhong, ZENG Rong-jin .Calculation of Thermal Capacity for Haloalkanes by Molecular Structure Vibration Nature Frequencies[J]  Chemcial Industry and Engineering, 2004,V21(6): 398-405
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