The present work reports the values of the standard (po = 0.1 MPa) molar enthalpies of formation in the condensed phase of the three isomers of monofluorophenol derived from the standard molar energies of combustion, in oxygen, to yield CO2(g) and HF*10H2O(l), at T = 298.15 K, measured by rotating bomb combustion calorimetry, as well as the values of the standard molar enthalpies of sublimation or vaporization, at T = 298.15 K, determined using high temperature Calvet microcalorimetry. Combining the former two experimental quantities, the standard molar enthalpies of formation in the gaseous phase were derived, at T = 298.15 K: ?fHmo(2-fluorophenol, g) = -(294.5 +- 1.6) kJ*mol-1, ?fHmo(3-fluorophenol, g) = -(292.8 +- 1.7) kJ*mol-1, and ?fHmo(4-fluorophenol, g) = -(287.6 +- 2.1) kJ*mol-1. The experimental values of the gas-phase enthalpies of formation of each compound were compared with estimates using the empirical scheme developed by Cox and with the calculated values based on high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy functional at the 6-311++G(d,p) basis set.
Compounds
#
Formula
Name
1
FH
hydrogen fluoride
2
CO2
carbon dioxide
3
H2O
water
4
O2
oxygen
5
C6H5FO
2-fluorophenol
6
C6H5FO
3-fluorophenol
7
C6H5FO
4-fluorophenol
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
5
Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
Temperature, K; Liquid
Liquid
Gas
Calvet microcalorimetry
1
POMD
6
Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid
Temperature, K; Liquid
Liquid
Gas
Calvet microcalorimetry
1
POMD
7
Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal