ABSTRACT

The thermochemistry of 4-HOC6H4COR (R = H, CH3, C2H5, n-C3H7, n-C4H9, n-C5H11, and n-C6H13) compounds was investigated using enthalpy of vaporization/sublimation measurements by Calvet-drop microcalorimetry and W1-F12 and CCSD(T)-F12 ab initio calculations. Based on the obtained results, standard (p = 1 bar) molar enthalpies of formation in the solid, DfHo m ocrP, and gaseous, DfHo m ogP, states, at T = 298.15 K, could be derived for the complete series of compounds. An excellent linear correlation was found when the DfHo m ogP values were plotted as a function of the number of carbon atoms in the alkyl side chain (nc), with a CH2 increment of 21.8 +- 0.2 kJ mol-1. Despite the differences in molecular packing between the crystalline 4-HOC6H4COR compounds, approximate additivity of their cohesive energies (as measured by the standard molar enthalpy of sublimation) with nc was also noted, the CH2 increment being 6.6 +- 0.6 kJ mol-1.

Compounds

#	Formula	Name
1	C9H10O2	1-(4-hydroxyphenyl)-1-propanone
2	C10H12O2	1-(4-hydroxyphenyl)-1-butanone
3	C11H14O2	1-(4-hydroxyphenyl)-1-pentanone
4	C13H18O2	1-(4-hydroxyphenyl)-1-heptanone

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	Constraint	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	Mass density, kg/m3 ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal		Crystal	X-ray diffraction	1
POMD	1	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal	Temperature, K; Crystal		Crystal Gas	Static calorimetry	1
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small sample (50 mg) DSC	77
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	Mass density, kg/m3 ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal		Crystal	X-ray diffraction	1
POMD	2	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal	Temperature, K; Crystal		Crystal Gas	Static calorimetry	1
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small sample (50 mg) DSC	51
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	Mass density, kg/m3 ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal		Crystal	X-ray diffraction	1
POMD	3	Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid	Temperature, K; Liquid		Liquid Gas	Static calorimetry	1
POMD	3	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small sample (50 mg) DSC	180
POMD	3	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small sample (50 mg) DSC	46
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	Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid	Temperature, K; Liquid		Liquid Gas	Static calorimetry	1
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small sample (50 mg) DSC	150
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small sample (50 mg) DSC	34

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermochemistry of 4-HOC6H4COR (R = H, CH3, C2H5, n-C3H7, n-C4H9, n-C5H11, and n-C6H13) compounds

Lopes, C. S. D.[Catia S. D.], Agapito, F.[Filipe], Bernardes, C. E. S.[Carlos E. S.], Minas da Piedade, M. E.[Manuel E.]

ABSTRACT