ABSTRACT

Experimental vapor pressures, vaporization, fusion, and sublimation enthalpies of a number of bromo- and iodo-substituted methylbenzenes have been studied by transpiration method in order to evaluate a series of experimental measurements that appear to be internally self-consistent. The compounds studied in this regard include bromobenzene, iodobenzene, 1-bromo-2-methylbenzene, 1-bromo-3-methylbenzene, 1-bromo-4-methylbenzene, 1-iodo-2-methylbenzene, 1-iodo-3-methylbenzene, 1-iodo-4-methylbenzene, 1-bromo-2,6-dimethylbenzene, 1-iodo-2,6-dimethylbenzene, and 1-iodo-2,4-dimethylbenzene. Gas-phase enthalpies of formation of halogen-substituted methylbenzenes were calculated by using quantum-chemical methods. Simple group-additivity procedures were developed for estimation of vaporization enthalpies and gas-phase and liquid-phase enthalpies of formation of halogen-substituted methylbenzenes.

Compounds

#	Formula	Name
1	C6H5Br	bromobenzene
2	C6H5I	iodobenzene
3	C7H7Br	2-bromotoluene
4	C7H7Br	1-bromo-3-methylbenzene
5	C7H7Br	4-bromotoluene
6	C7H7I	1-iodo-2-methylbenzene
7	C7H7I	1-iodo-3-methylbenzene
8	C7H7I	4-iodotoluene
9	C8H9Br	2-bromo-1,3-dimethylbenzene
10	C8H9I	1-iodo-2,6-dimethylbenzene
11	C8H9I	1-iodo-2,4-dimethylbenzene

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Phase	Method	#Points
POMD	1	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	16
POMD	2	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	12
POMD	3	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	21
POMD	4	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	27
POMD	5	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	5	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	5	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	17
POMD	5	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	16
POMD	6	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	12
POMD	7	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	16
POMD	8	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	8	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	8	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	7
POMD	8	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	8
POMD	9	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	14
POMD	10	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	20
POMD	11	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	15

Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Thermochemistry of Halogen-Substituted Methylbenzenes

Verevkin, S.[Sergey], Sazonova, A.[Aleksandra], Emel yanenko, V.[Vladimir], Zaitsau, D.[Dzmitry], Varfolomeev, M.[Mikhail], Solomonov, B.[Boris], Zherikova, K.[Kseniya]

ABSTRACT