ABSTRACT

Theoretical and experimental studies on the energetics, structure and other physicochemical properties of neutral 1-phenylethanol (1OH), diphenylmethanol (2OH) and triphenylmethanol (3OH) and their corresponding deprotonated anions (oxyanions, formed by deprotonation of the OH group) are reported in this work. The standard enthalpies of formation in the gas phase at T = 298.15 K, DfH0 m(g) have been determined. Quantum chemical calculations, at the DFT (particularly M05-2X method) and in some cases at the ab initio (G3) levels, have shed light on structural and electronic effects on the thermodynamic stability and intrinsic acidity of the studied compounds. These calculations confirmed the excellent consistency of the experimental results.

Compounds

#	Formula	Name
1	CO2	carbon dioxide
2	H2O	water
3	O2	oxygen
4	C8H10O	1-phenylethanol
5	C13H12O	diphenylmethanol
6	C19H16O	triphenylmethanol

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	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 heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small sample (50 mg) DSC	77
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	Mass density, kg/m3 ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal		Crystal	Pycnometric method	1
POMD	5	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small sample (50 mg) DSC	74
POMD	5	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal		Crystal Gas	Calculated from knudsen effusion weight loss	7
POMD	6	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	6	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	6	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small sample (50 mg) DSC	115
POMD	6	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal		Crystal Gas	Calculated from knudsen effusion weight loss	7
RXND	4 1 2 3	Specific internal energy of reaction at constant volume, J/g				Static bomb calorimetry	1
RXND	5 1 2 3	Specific internal energy of reaction at constant volume, J/g				Static bomb calorimetry	1

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Energetics and structural properties of neutral and deprotonated phenyl carbinols

Davalos, J. Z.[Juan Z.], Guerrero, A.[Andres], Valderrama-Negron, A. C.[Ana C.], Romero, V.[Violeta], Lago, A. F.[Alexsandre F.]

ABSTRACT