This article describes the use of Fourier transform infrared (FT-IR) spectroscopy to quantitatively measure the hydroxyl concentrations among narrow boiling shale oil cuts. Shale oil samples were from an industrial solid heat carrier retort. Reference values were measured by titration and were used to create a partial least squares regression model from FT-IR data. The model had a root mean squared error (RMSE) of 0.44 wt% OH. This method was then used to study the distribution of hydroxyl groups among more than 100 shale oil cuts, which showed that hydroxyl content increased with the average boiling point of the cut up to about 350 °C and then leveled off and decreased.

One major sustainable development goal is to produce chemicals and fuels from renewable resources, such as biomass, rather than from fossil fuels. A key part of this development is data on the properties of chemicals that appear in this bio-based supply chain. Many of the chemicals have yet to be studied thoroughly, and data on their properties is lacking. Here, we present new experimental data on the properties of 11 bio-compounds, along with PC-SAFT parameters for modeling their properties. The measured data includes vapor pressures, compressed densities, and refractive indexes. The 11 bio-compounds are tetrahydrofuran, 2-pentanone, furfural, 2-methoxy-4-methylphenol, 2-methylfuran, dihydrolevoglucosenone, cyclopentyl methyl ether, 2-sec-butylphenol, levoglucosenone, γ-valerolactone, and 2,6-dimethoxyphenol.

Although the use of chemometric methods to predict fuel quality properties has received wide attention over the past three decades, as seen from the review included with this article, no studies were found about predicting temperature dependent properties of fuels. Since our research is focused on determining thermodynamic properties, rather than quality properties, taking temperature dependencies into account became even more important. To determine if accurate predictions could be obtained over a range of temperatures, the densities of over 300 fuel samples (mostly narrow boiling range oil fractions, considered here as pseudocomponents) were measured and predicted. An alternative fuel (a phenol-rich oil shale oil) was studied because the property prediction methods developed for conventional petroleum samples often give poor results for this and other alternative fuels. The temperature dependence of density for these fuel samples was modelled using a linear equation based on the density at 20 °C and the slope of the density-temperature relationship. Support vector regression was used to predict these parameters for each sample from its infrared spectrum. Then these parameters were used to predict the densities at other temperatures. Densities spanned the range from 0.713 to 1.088 g/cm 3 , and the root mean squared error of the predicted values was 0.004660 g/cm 3 , which is a relative error of less than 1%. In addition to the experimental portion, a literature review b is included, which contains an assessment of the accuracy of chemometric methods for predicting many fuel properties.

This study presents a literature review of the physical and thermodynamic properties of kukersite oil shale oil (or "synthetic crude oil") as found in public literature. The work showed that although there is nearly a century-old history of shale oil production in Estonia, there are very few data about the thermodynamic properties and only a limited number of property prediction methods related to shale oil produced from kukersite. Publicly available information on the physical and thermodynamic properties of kukersite shale oil originates mainly from the period of 1930 to 1960. The data found are predominantly for the lighter part of the synthetic crude oil, i.e. the part for which the condensation temperatures of the atmospheric distillation curve (average atmospheric boiling points of the fractions) are lower than 300-350 °C. Data and studies can be found about several main physical and thermodynamic properties, such as specific gravity, atmospheric boiling point, molecular weight, enthalpy of vaporization at the boiling point, heat capacity, thermal conductivity, viscosity, surface tension and vapor pressure. But in general, this information is not a systematic set of data intended for determination of thermodynamic properties, but rather it lays out trends and supports the simplest approaches for calculating thermodynamic properties based on "undefined" pseudocomponents (a mixture of compounds that behave similarly).

7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene (mTBD) has useful catalytic properties and can form an ionic liquid when mixed with an acid. Despite its potential usefulness, no data on its thermodynamic and transport properties are currently available in the literature. Here we present the first reliable public data on the liquid vapor pressure (temperature from 318.23 K to 451.2 K and pressure from 11.1 Pa to 10 000 Pa), liquid compressed density (293.15 K to 473.15 K and 0.092 MPa to 15.788 MPa), liquid isobaric heat capacity (312.48 K to 391.50 K), melting properties, liquid thermal conductivity (299.0 K to 372.9 K), liquid refractive index (293.15 K to 343.15 K), liquid viscosity (290.79 K to 363.00 K), liquid-vapor enthalpy of vaporization (318.23 K to 451.2 K), liquid thermal expansion coefficient (293.15 K to 473.15 K), and liquid isothermal compressibility of mTBD (293.15 K to 473.15). The properties of mTBD were compared with those of other relevant compounds, including 1,5-diazabicyclo(4.3.0)non-5-ene (DBN), 1,8-diazabicyclo[5.4.0]undec-7ene (DBU), and 1,1,3,3-tetramethylguanidine (TMG). We used the PC-SAFT equation of state to model the thermodynamic properties of mTBD, DBN, DBU, and TMG. The PC-SAFT parameters were optimized using experimental data.