Thermochemical study of four isomers of dichloroanisole

Silva, Manuel A.V. Ribeiro da; Ferreira, Ana I.M.C. Lobo

doi:10.1016/j.jct.2008.02.003

Cited by 11 publications

(3 citation statements)

References 38 publications

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“…Using the enthalpy of formation of these two benzyl ethers leads to O–(C B )(C) = −124 kJ/mol. This latter value is also supported by recent data for substituted chloroanisoles where using the average Δ f H 0 for m - and p -chloroanisole (−104 ± 2 kJ/mol) results in O–(C)(C B ) = −124 ± 2 kJ/mol, in agreement with the above.…”

Section: Carbon Hydrogen and Oxygensupporting

confidence: 90%

Group Additivity Values for Estimating the Enthalpy of Formation of Organic Compounds: An Update and Reappraisal. 1. C, H, and O

Holmes

Aubry

2011

J. Phys. Chem. A

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This study examines critically the present state and utility of the Benson additivity schemes for estimating the enthalpy of formation of organic compounds. Old and new group additivity values (GAV) for a wide variety of compounds containing C, H and O are described and are revised where appropriate. When new terms are proposed, or old ones significantly altered, the rationale for so doing is provided. Corrections for such items as cis-isomer effects, gauche interactions, ring strain energies, double-bond position, conjugation effects, steric hindrance in aromatic molecules, etc. are included and discussed. Also provided are the thermochemical consequences of functional group replacements, in which one group in a molecule is substituted by another, thus providing quick short cuts to estimating new Δ(f)H(0) values. Results derived from the new additivity terms are consistent with those produced by computational chemistry methods in general use.

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Section: Carbon Hydrogen and Oxygensupporting

confidence: 90%

Group Additivity Values for Estimating the Enthalpy of Formation of Organic Compounds: An Update and Reappraisal. 1. C, H, and O

Holmes

Aubry

2011

J. Phys. Chem. A

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“…The values of the standard massic energies of combustion, D c u , refer to the idealized combustion reaction of fluoroanisole, yielding HF Á 10H 2 O(l) as the only fluorine-containing product in the final state, according to Eq. (2) C 7 H 7 OFðlÞ þ 8O 2 ðgÞ þ 7H 2 OðlÞ ! 7CO 2 ðgÞ þ HF Á 10H 2 OðlÞ: ð2Þ [57].…”

Section: Experimental Enthalpies Of Formationmentioning

confidence: 99%

“…Recently, we have reported experimental thermochemical studies of the monochloroanisole (monochloromethoxybenzene) [1] and dichloroanisole (dichloromethoxybenzene) [2] isomers. In view of the sparse knowledge and the great importance of the thermochemical data of the halogenated anisoles, this work presents the study of the monofluoroanisole (monofluoromethoxybenzene) isomers, figure 1, with the purpose of extending the thermochemical database for halogenated aromatic compounds and for a better understanding of the effect of substitutions of the halogen atom in the aromatic ring of benzene derivatives [3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%