In this work, energetic and structural studies concerning vanillyl alcohol, based both on experimental and computational studies, were developed. The massic energy of combustion and the vapour pressures at different temperatures were measured by static bomb combustion calorimetry and Knudsen mass-loss effusion techniques, respectively. The computational studies were performed using the G3(MP2)//B3LYP method. The combination of experimental and computational data enabled the determination of the enthalpies, entropies and Gibbs energies of sublimation and formation of this compound both in the crystal and gas phase. The intramolecular hydrogen bond energy present in vanillyl alcohol was evaluated, together with the O H homolytic bond dissociation enthalpy. The new data are very useful for process design and development in the biorefinery.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
H2O
water
3
O2
oxygen
4
C8H10O3
4-hydroxy-3-methoxybenzyl alcohol
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
Vapor or sublimation pressure, kPa ; Crystal
Temperature, K; Crystal
Crystal
Gas
Calculated from knudsen effusion weight loss
30
RXND
4
1
2
3
Specific internal energy of reaction at constant volume, J/g