The "Guerbet condensation reaction" was considered as a seminal sustainable chemical process for production of renewable platform chemicals and biofuels from bio-based aliphatic alcohols feedstock. Thermochemical data for the main condensation product 2-butyl-1octanol and for the hexyl hexanoate as the main side product were determined by using the combustion calorimetry and the transpiration method. Experimental data on standard molar enthalpies of formation and standard molar enthalpies of vaporization were validated with help of quantumchemical and empirical methods. Thermodynamic analysis of the Guerbet alcohols synthesis reaction" was performed. The most efficient conditions are expected to be between ambient temperatures and 400 K and the experimental conditions are limited by the dehydrogenation reaction and catalyst activity in this process.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
H2O
water
3
O2
oxygen
4
C12H26O
2-butyl-1-octanol
5
C12H24O2
hexanoic acid, hexyl ester
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 ; Liquid
Temperature, K; Liquid
Liquid
Gas
Transpiration method
10
POMD
5
Vapor or sublimation pressure, kPa ; Liquid
Temperature, K; Liquid
Liquid
Gas
Transpiration method
13
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