Clausius-Clapeyron Research Articles

Escalating tropical cyclone precipitation extremes and landslide hazards in South China under global warming

Tropical cyclones (TCs) are expected to produce more intense precipitation under global warming. However, substantial uncertainties exist in the projection of coarse-resolution global climate models. Here, we use deep learning to aid targeted cloud-resolving simulations of extreme TCs. Contrary to the Clausius-Clapeyron (CC) scaling, which indicates a 7% moisture increase per K warming, our simulations reveal more complex responses of TC rainfall. TCs will not intensify via strengthened updrafts but through the expansion of deep convective cores with suppression of shallow cumulus and congestus. Consequently, while localized hourly rainfall may adhere to the CC scaling, precipitation accumulation over city-sized areas could surge by 18%K-1. This super-CC intensification due to changing TC structure has profound implications for floods and landslides. Estimations using Hong Kong’s slope data confirm this concern and suggest an up to 215% increase in landslide risks with 4-K warming, highlighting amplified threats from compound disasters under climate change.

Describing the Phase Equilibrium Line of Perfluorooctane, Based on the Clapeyron–Clausius Equation in the Range of Temperatures from the Triple Point to the Critical Point

Describing the Phase Equilibrium Line of Perfluorooctane, Based on the Clapeyron–Clausius Equation in the Range of Temperatures from the Triple Point to the Critical Point

Global total precipitable water variations and trends over the period 1958–2021

Abstract. Global responses of the hydrological cycle to climate change have been widely studied, but uncertainties still remain regarding water vapor responses to lower-tropospheric temperature. Here, we investigate the trends in global total precipitable water (TPW) and surface temperature from 1958 to 2021 using ERA5 and JRA-55 reanalysis datasets. We further validate these trends using radiosonde from 1979 to 2019 and Atmospheric Infrared Sounder (AIRS) and Special Sensor Microwave Imager/Sounder (SSMIS) observations from 2003 to 2021. Our results indicate a global increase in total precipitable water (TPW) of ∼ 2 % per decade from 1993–2021. These variations in TPW reflect the interactions of global warming feedback mechanisms across different spatial scales. Our results also revealed a significant near-surface temperature (T2 m) warming trend of ∼ 0.15 K decade−1 over the period 1958–2021. The consistent warming at a rate of ∼ 0.21 K decade−1 after 1993 corresponds to a strong water vapor response to temperature at a rate of 9.5 % K−1 globally, with land areas warming approximately twice as fast as the oceans. The relationship between TPW and T2 m showed a variation of around 6 % K−1–8 % K−1 in the 15–55° N latitude band, aligning with theoretical estimates from the Clausius–Clapeyron equation.

A regularization strategy for discontinuity when modelling coupled water and heat flow in freezing unsaturated soil

Freezing tightly couples the water and heat flow. In most porous media, the interface between liquid and frozen water is not sharp and a slushy zone is present. There are two distinct approaches for mathematical modelling of freezing. It is the equilibrium approach which allows an instant freezing under given conditions and non-equilibrium approach where a specific timing in the freezing process is considered. In this contribution, we specifically target the equilibrium approach.The key mathematical model for the equilibrium approach is the Clausius–Clapeyron equation, which allows the derivation of a soil freezing curve relating temperature to pressure head. Implementing freezing soil accurately is not a straight-forward. Using the Clausius–Clapeyron equation creates a discontinuity in the freezing rate and latent heat at the freezing point. Little attention has been paid to the adequate description of the numerical treatment of this phenomenon and to the computational challenges that it poses. Numerical approximation of this discontinuous system is prone to spurious oscillations. In this contribution, we show the application of regularization of the discontinuous term. This treatment successfully stabilizes the computation and can remove oscillations. To avoid over-regularization, we present here a minimax strategy to determine optimal regularization parameters. We further compare an over-regularized setup with the non-equilibrium approach, where we show that a successful regularization is equivalent to incorporating a minimal timing to the freezing process. Finally – for validating our implementation and computational approach – experimental laboratory data of the volumetric water content and temperature profiles from previously published soil freezing experiments were represented here with the optimally regulized equilibrium approach.

Correlating Gas/Particle-Phase Concentration of Indicator Polychlorinated Biphenyls with Meteorological Factors in Bayburt, an Important University City of Turkey

This study was carried out in two seasons in Bayburt University Baberti Campus (BUBC) in Bayburt city, which is an important university city in Turkey. Gas and particle phase atmospheric concentrations of Urban atmospheric Indicator Polychlorinated Biphenyls (i-PCBs: PCB#28, 52, 101, 118, 138, 153, 180) were determined at first. Then, by using different methods, the interactions between i-PCB concentrations and meteorological factors were investigated. Gas and particle phases of atmospheric i-PCB samples were collected using a high-volume air sampler (HVAS) in BUBC . Following this stage, the samples were analyzed in a gas chromatography-mass spectrophotometer (GC-MS) by passing through appropriate extraction steps. According to the data obtained, the average gas phase ∑i-PCB concentration for the summer month was determined to be 11.314 pg/m3 during the sampling period while the average particle phase ∑i-PCB concentration was found to be 2.145 pg/m3. The average gas phase ∑i-PCB concentration was found to be 4.582 pg/m3 for the winter period while it was found to be 1.756 pg/m3 for the average particle phase ∑i-PCB concentration. In addition, the average total concentrations of i-PCBs were calculated to be 19.797 pg/m3. It was determined that meteorological factors especially temperature (from the Clausius–Clapeyron equation), wind velocity and direction, and rainfall have significant impacts on i-PCB concentration and its distribution. In light of these data, i-PCB concentrations determined in the gas phase were found to be higher than those in the particle phase. In addition, concentration rates determined in summer months were calculated to be higher compared to those calculated for winter months.

State diagram of freeze-dried sardines (Sardinella longiceps, Valenciennes)

State diagram is used to determine the stability of dried and frozen foods during their processing and storage. In this study, state diagram of sardine was developed by measuring the freezing curve, glass line, solids melting line, and maximal-freeze-concentration conditions. Glass transition temperature decreased with the increase in water content and it was adjusted using a modified Gordon-Taylor equation. The glass transition of dry-solids and critical temperature were 184.1 and 12.5oC, and the model parameter of the modified Gordon-Taylor equation was estimated as 4.2, respectively. Solids melting temperature was modeled by Flory-Huggins equation; and dry-solids melting temperature and Flory-Huggins solids-water interaction parameter were determined as 199.4oC and 0.956, respectively. Freezing point of fresh sardine was observed as −1.3oC with ice melting enthalpy of 186.3 kJ/kg, and it decreased with the increase of solids due to the freezing point depression with solutes. Freezing point was adjusted by Chen equation based on Clausius-Clapeyron equation. The ultimate maximal-freeze-concentration temperatures, (Tm′)u and (Tg′′′)u were determined as −18.6 and −25.1oC, respectively and maximal-freeze-concentration solids were estimated as 0.90 g solids/g sample (i.e. un-freezable water 0.10 g water/g sample). This indicated that frozen sardines could be most stable if stored below −25.1oC, and dried fish stored below its glass transition.

The latent heat of confined fluids calculated from the Clausius-Clapeyron equation

Monte Carlo simulations of simple Lennard Jones fluids confined in different geometries, sphere, cylinder and slit-like pores are conducted to study the vapour-liquid transition. Phase diagrams, in the temperature-density (T-ρ) and pressure-temperature (P-T) are obtained. For each geometry the coexistence lines are plotted from the clapeyron equation of each systems and a P −T equation is proposed in terms of the critical temperature which works for all the systems. Additionally, the transition latent heat is also evaluated, from the enthalpy calculation obtained directly from the simulation data, and the fluid structure from density profiles.

Moisture Transfer Characteristics and Microbiological Stability of Fermented Pre-gelatinized Plantain and Soybean Based Complementary Food Flours

The effect of gelatinization and fermentation on the moisture sorption characteristics and microbial stability of complementary foods from unripe plantain fruits and soybean seeds was evaluated. The plantain was heated to obtain 10%, 18%, 23%, 33%, 74% and 100% starch gelatinization. The samples were fermented, dried and ground to flour. Plantain and soybean flour were mixed by material balance to produce 16% protein complementary foods. Moisture sorption isotherms wereinvestigated at 10, 20, 30, and 40 ° C using the gravimetric method. The BET equation was fitted to the experimental sorption data, and the Clausius-Clapeyron equation was used to determine the isosteric heat of sorption. The microbial stability of the gruels was evaluated using the microbial challenge test with Staphylococcus aureus. With better results from fully gelatinized samples, gelatinization and fermentation reduced the hygroscopic properties of the dehydrated products, with the gelatinized fermented samples having the least equilibrium moisture contents, monolayer moisture values, surface area of sorbent, and net isosteric heats of sorption, an indication that these samples could be stored at temperatures as high as 40 ° C with extended shelf life. The microbiological stability of foods was enhanced by fermentation, since microbial growth was suppressed in fermented samples, offering perspectives for microbial stability of the products.

Application of the van’t Hoff equation to phase equilibria

van’t Hoff and Clausius–Clapeyron equations correspond to chemical and phase equilibria, respectively, but the Clausius–Clapeyron equation can be also a result of the application of van’t Hoff equation to the liquid–vapor or solid–vapor phase equilibrium of pure substances. Moreover, the application of van’t Hoff to gas–liquid and solid–liquid equilibrium data makes it possible to obtain enthalpies of dissolution. Examples based on published experimental data are included for all cases.

Development of poplar wood and metal-organic frameworks derived ZIF-8@Porous carbon composites for carbon dioxide adsorption

Metal-organic frameworks (MOFs) derived porous carbons have been demonstrated to have dramatic performance in CO2 adsorption. Herein, ZIF-8 was initially synthesized in the pores of Chinese white poplar to prepare composites, and then the composites were carbonized into ZIF-8@Poplar porous carbon for CO2 uptake. The structure and physical-chemical properties of the prepared material were investigated. The results showed that when the molar ratio of metal clusters to organic ligands was 1:4, the synthesized ZIF-8 had small particle size around 150–200 nm and was resistant to 973 K, this confirmed the feasibility for composite of ZIF-8@wood. ZIF-8 was successfully synthesized in situ inside of wood, it suspected combining with wood through hydrogen bonding and electrostatic interactions, and its content in wood was 12.76%. The prepared ZIF-8@Poplar porous carbon was an amorphous carbon with BET surface area of 233.772 m2/g, pore volume of 0.177 cm3/g and the average pore size of 3.024 nm. It had CO2 capacity of 1.33 mmol/g at 298 K at 1 bar with lower N content (based on XPS patterns), the CO2 adsorption was conducted from its abundant micropores, which is corroborated by the heat of CO2 adsorption (34.53 kJ/mol) calculated based on Clausius-Clapeyron equation. Based on Ideal Adsorbed Solution Theory (IAST), it has a good adsorption selectivity of CO2 over N2 on a gas mixture containing 10% CO2 and 90% N2. In summary, in situ synthesis and co-carbonization provide a strategy for the synthesis of MOFs@wood-derived hard porous carbon for superior CO2 uptake in industrial applications.

State diagrams of green peas (Pisum sativum L.) powders with different maltodextrin additions.

The purpose of this study was to examine the effect of maltodextrin addition on the physical stability of powdered green peas. The evaluation of the physical state of the material was based on the equilibrium water content of the monolayer (Xm) and the glass transition temperatures of the powders at room temperature (Tg) and in the frozen state (Tg'). Graphical sorption characteristic at 25°C was determined using static-gravimetric method while capacity of the monolayer values was calculated from the mathematical GAB model. Differential scanning calorimetry was carried out in order to determine glass transition lines and freezing curves which combine together were used to plot state diagrams. Relationship between Tg and solid content were shown by using Gordon-Taylor model. Freezing data were modeled employing the Clausius-Clapeyron equation and its development-Chen model. Sorption isotherms showed sigmoidal shape characteristic for high-molecular weight materials. Monolayer moisture content varied between 0.047 and 0.106 g water/g solids. The glass transition temperature of anhydrous green peas increased in from 89.9 to 175.6°C while Tg' value changed from -43.4 to -26.6°C to as a result of 75% polysaccharide addition. The ultimate maximum-freeze-concentration conditions of the powders were observed in range from 0.783 to 0.814 g solids/g sample. Monolayer capacity, Tg and Tg' values increased with increasing maltodextrin amount in the sample which indicates that the addition of starch hydrolysate has a beneficial effect on the stability of powders stored frozen and at room temperature.

Active operative heat storage application using thermoelastic martensitic transformation in TiNi-based alloy

We propose a new concept of heat-storage material that utilizes thermoelastic martensitic transformation in a TiNi-based alloy. In the material, the stored thermal energy is maintained over a wide temperature range between the thermal absorption and desorption temperatures, and the stored energy is released on demand by external stress on the ground of a latent heat of the stress-induced martensitic transformation. The heat-storage temperature range was effectively increased through a thermomechanical treatment without changing the amount of latent heat. The tensile force applied to the treated sample released to the environment more heat than the unbiased desorption temperature. The amount of heat released was in agreement with the values expected from the Clausius–Clapeyron equation and differential scanning calorimetry profiles. The amount of heat released was confirmed to remain unchanged up to the 9th cycle when the release process was repeated at 286 K by applying tension after heat absorption.

The Parallel between Boiling Point Elevation and Limit of Superheat for Polymer Solutions

The derivation for boiling point elevation (BPE) for polymer solutions goes back to mathematics of the Clausius-Clapeyron equation combined with Raoult's Law or the Gibbs-Helmholtz equation combined with Raoult's Law. BPE can be used to measure polymer molecular weight and is effective when the concentration of polymer approaches zero. The limit of superheat for polymer solutions formula (LSPS) was derived by (Jennings, 2012) [1], a complicated derivation involving the surface tension in particular. (Jennings and Middleman, 1985) [2] Published data that agrees with Jennings' formula. BPE and LSPS have various uses that will be discussed as will the parallel between the two equations.

Thermodynamic phase equilibria study of Hythane (methane + hydrogen) gas hydrates for enhanced energy storage applications

Hydrogen blending with natural gas has become an effective technique for incorporating the characteristics of natural gas and facilitating the storage and transportation of hydrogen gas. The transportation of hydrogen and natural gas (methane) blend, also referred to as Hythane, presents numerous challenges, advantages, and disadvantages that differ based on the technology employed. The current research showcased a thorough examination of the thermodynamics involved in studying the three phase equilibrium analysis of gas hydrate technology for storing Hythane gas mixtures. Three different Hythane compositions varying in hydrogen percentage were selected, and the isochoric gas hydrate phase equilibria study was performed. The experimental results of phase equilibria and thermodynamic modelling using CPA EOS in software were compared. A similar study was also conducted in the presence of a 5.56 mol % THF solution to understand the reduction in the pressure requirement for the phase equilibria. Results from the mixed Hythane+THF gas hydrate findings suggested stable gas hydrate formation at much lower pressure requirements, increasing the credibility of storing Hythane mixtures in gas hydrates at moderate conditions. The gas compositions for each experiment were analyzed using gas chromatography to evaluate the presence of the desired gas in the hydrate phase. Heat exchange during the gas hydrate dissociation was analyzed using a high pressure differential scanning calorimeter (DSC). The change in the heat release temperature also indicates the stability of the gas hydrate, and with increasing hydrogen gas in the blend, the gas hydrate stability decreased. The Clausius-Clapeyron equation was employed to compute the heat of gas hydrate dissociation, and a comparison was made with the heat of dissociation obtained from the DSC study. The experimental investigations on Hythane gas hydrates were performed to find the hydrogen storage inside the gas hydrate phase and compare it with the previous studies of pure hydrogen hydrates. To demonstrate the Hythane gas transportation, Hythane gas hydrate pellets were formed, followed by their storage in a controlled environment to observeany changes in pressure and temperature. The Hythane gas hydrate pellets demonstrated exceptional stability of Hythane gas presenting an intriguing prospect for utilizing gas hydrate technology in Hythane gas transportation.

Global Warming and Anthropogenic Emissions of Water Vapor.

The two major components of greenhouse gases, CO2 and water, are indispensable for sustaining life on Earth. Water vapor is the most significant greenhouse gas that has provided the earth with an "atmospheric blanket" and prevented the surface of the earth from freezing. However, contemporary climate models largely consider the influence of water vapor as a factor within positive feedback loops, while the possibility of direct anthropogenic emissions of water vapor as primary drivers of global warming remains underexplored. In particular, a common assumption has been that the global atmospheric water vapor will increase by about 6 to 7% in response to each 1 °C of warming caused by the nonaqueous greenhouse gases in accordance with the Clausius-Clapeyron equation, and this increased moisture content will lead to an increased greenhouse gas effect. However, the Clausius-Clapeyron equation is based on two-phase equilibrium, and there is no a priori physical basis that it can be applied to the earth's climate for which the water vapor does not always coexist with a condensed phase. Here, we utilized global specific humidity data from the NCEP/NCAR reanalysis data set to examine whether the Clausius-Clapeyron equation can form a basis for such positive feedback commonly assumed in the contemporary climate models. Our results show (1) qualitiatively, the linear nature of the Clausius-Clapeyron equation demonstrates a significant level of consistency when averaged over expansive regions like specific latitudes around the globe, (2) this consistency does not extend to individual locations where a plot of (ln Pv) vs (1/T) becomes nonlinear, indicating substantial undersaturation that varies with time, (3) quantitatively, the discrepancies between the observed and the expected values of the slopes are wide-ranging, and (4) the absolute amount of water vapor increased substantially above the population centers and the agricultural areas in the Northern Hemisphere between 1960 and 2020. Human activities appear to have substantial impacts on the local water vapor content in the atmosphere. Once we assume that anthropogenic emissions of water vapor are the source of local water vapor content in the atmosphere, it can, together with the air circulation patterns (Hadler, Ferrel and polar), provide an explanation for the observations that Arctic ice has been melting at a much more accelerated rate than Antarctic ice.

Amputation of Remazol brilliant blue dye on crosslinked chitosan hydrogel: Statistical treatment and experimental evaluation

The primary aim of this research is to comprehensively assess the applicability of chitosan biopolymer towards water treatment application and to enhance its adsorption capacity towards Remazol brilliant blue R-19 dye. This has been achieved through physical modification to obtain the material in hydrogel form and chemical modification by crosslinking it with barbituric acid. The characterization of the resulting Chitosan-barbituric acid hydrogel (CBH) was carried out using various analytical techniques such as SEM-EDX, FT-IR, TGA-DTA, XRD, and BET. CBH was employed as the adsorbent to eliminate R-19 dye from aqueous media. Utilizing response surface methodology (RSM), the parameters were fine-tuned, leading to the achievement of more than a 95% removal for R-19 dye. The adsorption behavior closely adhered to the Langmuir isotherm and pseudo-second-order kinetics. An interesting observation indicated that the rise in temperature leads to rise in adsorption capacity of CBH. The maximum adsorption capacities evaluated at 301.15 K, 313.15 K, 318.15 K, and 323.15 K were 566.6 mg g−1, 624.7 mg g−1, 671.3 mg g−1, and 713.5 mg g−1 respectively, in accordance with the Langmuir isotherm model. Examining the thermodynamics of the adsorption process revealed its spontaneous nature (ΔG = −21.14 to −27.09 kJ mol−1) across the entire temperature range. Furthermore, the assessment of the isosteric heat of adsorption (ΔHads) was conducted using the Clausius–Clapeyron equation, with results indicating an increase in ΔHads from 1.85 to 2.16 kJ mol−1 with temperature rise from 301.15 K to 323.15 K due to augmented surface loading. This suggested the existence of lateral interactions between the adsorbed dye molecules. The potential of adsorbent for regeneration was investigated, demonstrating the ability to reuse the material. Sustainability parameter calculated for synthesis process reflected a notably low E-factor value of 0.32 demonstrated the synthesis is environment friendly.

The impact of stratospheric aerosol heating on the frozen hydrometeor transport pathways in the tropical tropopause layer

The exceptionally low temperature in the tropical tropopause layer (TTL) restricts the amount of water vapor entering the stratosphere. However, moisture may also enter the stratosphere in its frozen state, and the amount thereof depends on hydrometeor sedimentation and air vertical velocity. We investigate the sensitivity of frozen hydrometeor transport pathways to substantial perturbations of the TTL temperature structure in global storm-resolving model simulations. A special focus is laid on the question which process—convection, slow upwelling within the background velocity field, in-cloud radiative processes, gravity waves or turbulence—is responsible for most of the transport. The study shows that the main contribution to the frozen hydrometeor flux is cold-point overshooting convection in both the control and perturbed scenario. The average convective event transports an increased amount of frozen hydrometeors at the cold-point tropopause, when the later is warmed. This finding can be explained by scaling of frozen moisture content with Clausius Clapeyron in a saturated environment.

Climate change impacts on rainfall intensity–duration–frequency curves in local scale catchments

The increasing intensity and frequency of rainfall events, a critical aspect of climate change, pose significant challenges in the construction of intensity–duration–frequency (IDF) curves for climate projection. These curves are crucial for infrastructure development, but the non-stationarity of extreme rainfall raises concerns about their adequacy under future climate conditions. This research addresses these challenges by investigating the reasons behind the IPCC climate report’s evidence about the validity that rainfall follows the Clausius-Clapeyron (CC) relationship, which suggests a 7% increase in precipitation per 1 °C increase in temperature. Our study provides guidelines for adjusting IDF curves in the future, considering both current and future climates. We calculate extreme precipitation changes and scaling factors for small urban catchments in Barranquilla, Colombia, a tropical region, using the bootstrapping method. This reveals the occurrence of a sub-CC relationship, suggesting that the generalized 7% figure may not be universally applicable. In contrast, our comparative analysis with Illinois, USA, an inland city in the north temperate zone, shows adherence to the CC relationship. This emphasizes the need for local parameter calculations rather than relying solely on the generalized 7% figure.

On thermodynamics and heat and mass transfer aspects of CH4 adsorption onto coconut shell-based carbonaceous material

The current study investigates the equilibrium methane (CH4) adsorption capacity and the adsorption kinetics of a locally produced coconut shell-derived activated carbon (AC CARB 6X12 60) for pressure and temperatures ranging from 0 to 55 bar and -20 to 70 °C, respectively. The adsorption isotherms and kinetics are determined using an in-house developed adsorption test rig. A maximum methane adsorption uptake of 0.140 kg/kg is obtained at -20 °C and 40 bar pressure. The adsorption equilibrium isotherm data are fitted using Toth, Dubinin-Astakhov (DA), and Modified-DA isotherm models. Afterwards, the kinetics study is done considering pseudo first order, second order, Elovich, and intra-particle diffusion models. In continuation, based on the DA isotherm model, Clausius Clapeyron relation, and Maxwell's relations, the expressions for the crucial thermodynamic parameter of adsorbed phase, i.e., isosteric heat of adsorption, specific heat capacity, enthalpy, and entropy is derived, and same is estimated using DA isotherm parameters. Additionally, the activated carbon's thermophysical properties (i.e., thermal conductivity, thermal diffusivity, and specific heat) are determined using the TPS 2500 S analyzer, which works on the hot-disk principle. Using the most suitable isotherm (DA) and kinetic model (pseudo second order), heat and mass transfer analysis is carried out on novel reactor configuration with an external cooling jacket, double row of cooling pipes with external longitudinal fins for methane storage using a 3D transient model in Comsol Multiphysics. The charge characteristics are studied for gas charging pressure varying from 1 to 50 bar and cooling fluid temperature of -20 to 70 °C. Iso-concentration contours are plotted to identify the pressure-temperature combination resulting in identical storage capacity (i.e., including both gaseous and adsorbed phases). Further simulations are carried out for constant pressure charging and constant flow discharge conditions to expound upon the effects of the dormancy period, gas charging pressure, and cooling/heating fluid temperature. 14% improvement in total discharge amount is obtained with a dormancy period between charging and discharging compared to no dormancy case.

Python-Based Algorithm for Estimating the Parameters of Physical Property Models for Substances Not Available in Database.

An in-house Python-based algorithm was developed using simplified molecular-input line-entry specification (SMILES) strings and a dipole moment for estimating the normal boiling point, critical properties, standard enthalpy, vapor pressure, liquid molar volume, enthalpy of vaporization, heat capacity, viscosity, thermal conductivity, and surface tension of molecules. Normal boiling point, critical properties, and standard enthalpy were estimated by using the Joback group contribution method. Vapor pressure, liquid molar volume, enthalpy of vaporization, heat capacity, and surface tension were estimated by using the Riedel model, Gunn-Yamada model, Clausius-Clapeyron equation, Joback group contribution method, and Brock-Bird model, respectively. Viscosities of liquid and gas were estimated by using the Letsou-Stiel model and the Chapman-Enskog-Brokaw model, respectively. Thermal conductivities of liquid and gas were estimated by using the Sato-Riedel model and Stiel-Thodos model, respectively. Dipole moment was calculated through molecular dynamics simulation using the MMFF94 force field, performed with Avogadro software. A case study was conducted with dihydro-2-methyl-3-furanone (DHMF), 2-furaldehyde diethyl acetal (FDA), 1,1-diethoxy-3-methyl butane (DEMB), glutathione (GSH), vitamin B5 (VITB5), homocysteine (HCYS), and O-acetyl-l-homoserine (AH), which are not present in the existing property database. Cross-validation indicated that the developed Python-based algorithm provided pure component model parameters nearly identical with those obtained with the Aspen Property Constant Estimation System (PCES) method, except for the enthalpy of vaporization. The parameters for estimating the enthalpy of vaporization using the current Python-based algorithm accurately represented the behavior of the actual substances, as determined using the Clausius-Claperyon equation. This Python-based algorithm provides a detailed and clear reference for estimating pure property parameters.