The solubility of methylphosphonic acid in ethanol, n-propanol, i-propanol, acetone, butanone and ethyl acetate was determined by a static analytical method over a temperature range of 288.15 318.15 K. Quantum chemical calculations utilizing Gaussian 09 indicated that solubility of methylphosphonic acid is dependent on solvent polarities and also on interactions with solvent molecules. The modified Apelblat equation, Wilson, nonrandom two-liquid (NRTL), and UNIQUAC models were applied to correlate the experimental data. Finally, the modified van t Hoff equation was applied to calculate dissolution enthalpy, entropy, and Gibbs energy of methylphosphonic acid in the selected organic solvents.
Compounds
#
Formula
Name
1
CH5O3P
methylphosphonic acid
2
C2H6O
ethanol
3
C3H8O
propan-1-ol
4
C3H8O
propan-2-ol
5
C3H6O
acetone
6
C4H8O
butanone
7
C4H8O2
ethyl acetate
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