In this paper we present the calorimetric determination of the standard molar enthalpies of combustion, sublimation, and formation of three methoxynitrophenol isomers: 2-methoxy-4-nitrophenol, 2-methoxy-5-nitrophenol and 4-methoxy-2-nitrophenol. In addition, density functional theory calculations with the B3LYP functional and two different atomic basis sets: 6-31G* and 6-311G** allowed the estimation of the standard molar enthalpies of formation in the gaseous phase, for all possible methoxynitrophenol isomers. The theoretical estimations are in good agreement with the experimental determined standard molar enthalpies of formation.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
N2
nitrogen
3
H2O
water
4
O2
oxygen
5
C7H7NO4
2-methoxy-4-nitrophenol
6
C7H7NO4
2-methoxy-5-nitrophenol
7
C7H7NO4
4-methoxy-2-nitrophenol
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, kJ/mol ; Gas
Temperature, K; Gas
Pressure, kPa; Gas
Gas
OTHER
1
POMD
6
Molar enthalpy, kJ/mol ; Gas
Temperature, K; Gas
Pressure, kPa; Gas
Gas
OTHER
1
POMD
7
Molar enthalpy, kJ/mol ; Gas
Temperature, K; Gas
Pressure, kPa; Gas
Gas
OTHER
1
RXND
5
1
2
3
4
Specific internal energy of reaction at constant volume, J/g
BOMBST:Method:BOMBST
1
RXND
6
1
2
3
4
Specific internal energy of reaction at constant volume, J/g
BOMBST:Method:BOMBST
1
RXND
7
1
2
3
4
Specific internal energy of reaction at constant volume, J/g