A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene

Table 3

The calculated properties of chlorinated thiophene at 298 K: the Gibbs free energies in the gas phase (g), the Gibbs free energies for solvation (), and the standard and relative Gibbs free energies in aqueous phase (aq). All are in kcal/mol.

	G(g)	Δ	(aq)
Thiophene	-40.656	-2.028	-42.683
2-Chlorothiophene	-48.723	-1.949	-50.670
3-Chlorothiophene	-51.070	-2.272	-53.342
2,3-Dichlorothiophene	-56.867	-2.144	-59.011
2,4-Dichlorothiophene	-57.083	-1.936	-59.019
2,5-Dichlorothiophene	-54.600	-1.636	-56.236
3,4-Dichlorothiophene	-60.464	-2.506	-62.970
2,3,4-Trichlorothiophene	-68.030	-2.128	-70.158
2,3,5-Trichlorothiophene	-66.363	-1.551	-67.914
2,3,4,5-Tetrachlorothiophene	-74.512	-1.511	-76.023