ABSTRACT

The vapor pressures of five novel bicyclic heterocycle derivatives were measured over the temperature 341.15 to 396.15 K using the transpiration method by means of an inert gas carrier. From these results the standard enthalpies and Gibbs free energies of sublimation at the temperature 298.15 K were calculated. The effects of alkyl- and chloro-substitutions on changes in the thermodynamic functions have been investigated. Quantitative structure property relationship on the basis HYBOT physico-chemical descriptors for biologically active compounds have been developed to predict the sublimation enthalpies and Gibbs free energies of the compounds studied.

Compounds

#	Formula	Name
1	C14H18N2S	N-(m-tolyl)-3-thia-1-azabicyclo[3.3.1]nonan-2-imine
2	C15H20N2S	N-(4-ethylphenyl)-3-thia-1-azabicyclo[3.3.1]nonan-2-imine
3	C13H15ClN2S	N-(4-chlorophenyl)-3-thia-1-azabicyclo[3.3.1]nonan-2-imine
4	C13H14Cl2N2S	N-(3,4-dichlorophenyl)-3-thia-1-azabicyclo[3.3.1]nonan-2-imine
5	C14H17ClN2S	N-(3-chloro-4-methylphenyl)-3-thia-1-azabicyclo[3.3.1]nonan-2-imine

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	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	1	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	13
POMD	2	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	2	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	15
POMD	3	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	3	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	3	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	15
POMD	4	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	4	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	12
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 ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	14

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Vapor pressures and sublimation enthalpies of novel bicyclic heterocycle derivatives

Blokhina, S. V.[Svetlana V.], Olkhovich, M. V.[Marina V.], Sharapova, A. V.[Angelica V.], Perlovich, G. L.[German L.], Proshin, A. N.[Alexey N.]

ABSTRACT