ABSTRACT

Temperature dependences of saturated vapor pressure for eight new molecular crystals of spiro-derivatives of 1,3-thiazine have been determined by transport method by means of an inert gas carrier. Thermodynamic functions of sublimation have been calculated. The processes of substances fusion have been examined by differential scanning calorimetry. The effect of alkyl substituents structure and introduction of halogen atoms on sublimation properties of spiro-compounds has been assessed. The correlation between thermodynamic parameters of sublimation processes and thermo-physical properties of the substances and molecular descriptors is established.

Compounds

#	Formula	Name
1	C15H20N2S	N-phenyl-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
2	C16H22N2S	N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
3	C17H24N2S	N-(4-ethylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
4	C18H26N2S	N-(4-isopropylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
5	C16H21ClN2S	N-(3-chloro-4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
6	C16H19F3N2S	N-(4-(trifluoromethyl)phenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
7	C15H19ClN2S	N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
8	C15H19BrN2S	N-(4-bromophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

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	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	1	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	16
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	2	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	2	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	15
POMD	3	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	3	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	3	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	15
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	4	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	4	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	15
POMD	5	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	5	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	5	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	17
POMD	6	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	6	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	6	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	16
POMD	7	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	7	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	7	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	16
POMD	8	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	8	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	8	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	17

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

Vapor Pressures and Sublimation Thermodynamic Parameters for Novel Drug-Like Spiro-Derivatives

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

ABSTRACT