Flash Point Of Binary Mixtures Research Articles

A novel method for predicting the flash points of binary mixtures from molecular structures

Flash point (FP) is one of the most important parameters used to characterize the potential fire and explosion hazards for flammable liquids. A quantitative structure–property relationship (QSPR) study is conducted to develop mathematical models for predicting the flash points of binary mixtures from only their molecular structures. The modified Simplex Representation of Molecular Structure (m-SiRMS) descriptors were proposed to characterize the molecular features of a total of 288 binary organic mixtures. A set of optimal descriptor subsets that significantly contribute to the FP property were determined by combining the genetic algorithm with multiple linear regression (GA-MLR) and then develop the prediction model. The resulted model is a multiple linear equation with seven SiRMS descriptors. The average absolute error and the root mean square error of the external test set was 3.48 K and 4.73, respectively. The developed model was rigorously validated using multiple strategies, and further extensively compared to the corresponding model developed based on traditional SiRMS descriptors as well as other previously published models. The results demonstrated the robustness, validity and satisfactory predictivity of the proposed model, and the superiority of the proposed m-SiRMS descriptors as well. The proposed method could be reasonably expected to reliably predict the FP of the binary mixtures for engineering.

Flash point of binary mixtures of chlorinated hydrocarbons with toluene and their predictability with existing mixing rule

AbstractThe flash points of binary mixtures of toluene with two chlorinated hydrocarbons (trichloroethylene and dichloromethane) at different concentrations were investigated to evaluate their predictability by existing mixing rules.Measurements were performed using both open and closed cup flash point testers highlighting complex ignition phenomena. Beyond a certain level of concentration in chlorinated compound, no proper flash is observed, in our test conditions when the flame is presented, but specific behaviors are observed that did not allow the definitive determination of a flash point. The observed phenomena can be attributed to the formation of halogenated radicals, presenting flame‐retardant behaviors, by decomposition of the chlorinated vapors at the contact of the flame.Existing mixing rules are based on the consideration of the vapor‐liquid equilibrium defining the amount of flammable vapors above the liquid surface. So, the application of such mixing rule failed predicting this specific phenomenon, more likely related to a specific reactivity problem.This work also confirms that the sole consideration of the flash point to investigate the flammability of such mixtures may lead to an underestimation of their actual hazard. Additional experimental tests should be conducted to investigate deeper the flammability of such liquid mixtures.

Correction to “Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of Butylcyclohexane + Toluene or + n-Hexadecane”

ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to “Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of Butylcyclohexane + Toluene or + n-Hexadecane”Dianne J. Luning PrakView Author Information Chemistry Department, United States Naval Academy 572M Holloway Road Annapolis, Maryland 21402, United StatesCite this: J. Chem. Eng. Data 2017, 62, 8, 2473–2474Publication Date (Web):July 20, 2017Publication History Published online20 July 2017Published inissue 10 August 2017https://doi.org/10.1021/acs.jced.7b00516Copyright © 2017 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views433Altmetric-Citations3LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (204 KB) Get e-Alerts Get e-Alerts

Densities and Viscosities at 293.15–373.15 K, Speeds of Sound and Bulk Moduli at 293.15–333.15 K, Surface Tensions, and Flash Points of Binary Mixtures of n-Hexadecane and Alkylbenzenes at 0.1 MPa

The viscosities and densities (293.15–373.15 K), speeds of sound (293.15–333.15 K), surface tensions (room temperature), and flash points were measured for binary mixtures of n-hexadecane and alkylbenzenes (hexylbenzene, octylbenzene, dodecylbenzene), which are components of diesel fuel. Increasing the temperature decreased densities, and excess molar volumes of mixtures were higher for hexylbenzene mixtures than for octylbenzene mixtures and insignificantly different from zero for dodecylbenzene mixtures. The decrease in excess molar volume with increasing alkyl chain length is consistent with other binary mixtures of n-hexadecane and alkylbenzenes. Increasing the temperature decreased viscosities, and the McAllister three-body model successfully modeled viscosity with the compound in the mixture with the highest individual viscosity having the largest fitted interaction parameter. Mixture flashpoints, speed of sounds, bulk moduli, and surface tensions fell between the pure component values. For n-hexade...

Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of 1,2,3,4-Tetrahydronaphthalene and Trans-decahydronaphthalene

In this work, the properties of mixtures of 1,2,3,4-tetrahydronaphthalene and trans-decahydronaphthalene were measured. Density and viscosity were measured at temperatures ranging from (293.15 to 373.15) K, and speed of sound was measured at temperatures ranging from (293.15 to 333.15) K. For the mixtures, increasing the mole fraction of 1,2,3,4-tetrahydronaphthalene and decreasing the temperature caused increases in density, speed of sound, bulk modulus, flash point, and surface tension. Mixture viscosities were lower than those of either component. Bulk moduli ranged from (1323 to 2092) MPa over (293.15 to 333.15) K. At room temperature, surface tensions ranged from (30.5 to 35.0) mN·m–1, and flash points ranged from (328.7 to 343.1) K. The density, speed of sound, and bulk modulus of hydrodepolymerized cellulosic diesel (HDCD) can be matched by mixtures of 1,2,3,4-tetrahydronaphthalene and trans-decahydronaphthalene. The flash point and viscosity of HDCD are higher than those of the mixtures, while its...

Correction to “Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexadecane + Ethylbenzene or + Toluene at (293.15 to 373.15) K and 0.1 MPa”

Correction to “Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of <i>n</i>-Hexadecane + Ethylbenzene or + Toluene at (293.15 to 373.15) K and 0.1 MPa”

Density and Viscosity from 293.15 to 373.15 K, Speed of Sound and Bulk Modulus from 293.15 to 343.15 K, Surface Tension, and Flash Point of Binary Mixtures of Bicyclohexyl and 1,2,3,4-Tetrahydronaphthalene or Trans-decahydronaphthalene at 0.1 MPa

In this work, the physical properties of binary mixtures of bicyclohexyl and 1,2,3,4-tetrahydronaphthalene (tetralin) or trans-decahydronaphthalene (trans-decalin) were measured. Densities and viscosities were measured at temperatures from 293.15 to 373.15 K, and speeds of sound were measured at temperatures from 293.15 to 343.15 K. At 303.15 K, pure component values of density (960.9, 878.93, 862.29 kg·m–3), viscosity (1.85, 3.18, 1.79 mPa·s), and speed of sound (1450.2, 1422.7, 1357.5 m·s–1) are consistent with literature values for tetralin, bicyclohexyl, and trans-decalin, respectively. Density mole fraction data were fit to second- or third-order polynomials. Viscosity mole fraction data were fit using the three-body McAllister model. The bulk modulus ranged from 1206 to 2149 MPa over 293.15 to 343.15 K. For tetralin mixtures, increasing tetralin increased density, speed of sound, bulk modulus, and surface tension and decreased viscosity and flash point. For trans-decalin mixtures, increasing trans-d...

Combining mixing rules with QSPR models for pure chemicals to predict the flash points of binary organic liquid mixtures

Flash point is a key property of liquids to evaluate the safety of industrial processes. Mixing rules are commonly used to calculate the flash point of liquid mixtures, but they need knowledge of the ones of pure compounds. Theoretical methods notably based on quantitative structure property relationships (QSPR) already exist to predict flash points of pure compounds. So, in this paper, direct combination of these two types of approaches was investigated to achieve predictions even when the flash points of pure compounds were unknown. Three relevant mixing rules and four QSPR models, based on simple constitutional descriptors, were considered. Based on a data set of 284 experimental data of binary mixtures extracted from literature, two reliable combinations were highlighted. The most accurate one reached an error in prediction of only 2.9°C but needed knowledge of the boiling point and Antoine's coefficients of each component of the mixture. A new full-predictive method was in particular proposed with also a low error in prediction (4.4°C), requiring only knowledge of the molecular structure of each pure compound and molar fraction of the mixture. Errors in each predictive method keep quite reasonable against expected accuracies of direct measurements of flash point of binary mixtures.

Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of 2,2,4,6,6-Pentamethylheptane and 2,2,4,4,6,8,8-Heptamethylnonane at (293.15 to 373.15) K and 0.1 MPa and Comparisons with Alcohol-to-Jet Fuel

In this work, the physical properties of binary mixtures of 2,2,4,6,6-pentamethylheptane and 2,2,4,4,6,8,8-heptamethylnonane were measured and compared with those of alcohol-to-jet fuel. Density and viscosity were measured at temperatures ranging from (293.15 to 373.15) K, and speed of sound was measured at temperatures ranging from (293.15 to 343.15) K. At 293.15 K, pure component values for 2,2,4,4,6,8,8-heptamethylnonane of 784.48 kg·m–3, 3.71 mPa·s, and 1285.8 m·s–1 for density, viscosity, and speed of sound, respectively, agree with literature values. Similarly for 2,2,4,6,6-pentamethylheptane, the values of 745.21 kg·m–3, 1.31 mPa·s, and 1203.7 m·s–1 for density, viscosity, and speed of sound, respectively agree with literature values. Density and mole fraction data were fit to a second-order polynomial at each temperature. Values for bulk modulus ranged from (732 to 1297) MPa over (293.15 to 343.15) K. Viscosity mole fraction data were fit using the three-body McAllister model, whereas the viscosit...

Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Dodecane with 2,2,4,6,6-Pentamethylheptane or 2,2,4,4,6,8,8-Heptamethylnonane

In this work, the physical properties of binary mixtures of n-dodecane with 2,2,4,6,6-pentamethylheptane or 2,2,4,4,6,8,8-heptamethylnonane were measured and compared to properties of four hydrotreated renewable jet (HRJ) and hydrotreated renewable diesel (HRD) fuels. Density and viscosity were measured at temperatures ranging from (293.15 to 393.15) K, and the speed of sound was measured at temperatures ranging from (293.15 to 333.15) K. For the mixtures, the speed of sound at 293.15 K decreased (1297.6 to 1285.7) m·s–1 as the mole fraction of 2,2,4,4,6,8,8-heptamethylnonane increased and decreased (1297.6 to 1203.6) m·s–1 as the mole fraction of 2,2,4,6,6-pentamethylheptane increased. The bulk modulus was calculated from density and speed of sound data. Flash points for the mixtures ranged from (318 to 367) K, and surface tension values ranged from (21.8 to 25.3) mN·m–1. When comparing to alternative fuels, two-component mixtures could be found to match the density and viscosity of HRJs and HRDs. The mixtures matched the speed of sound, bulk modulus, surface tension, and flash point of some of these hydrotreated fuels. These data suggest that binary mixtures of n-dodecane with branched alkanes may be suitable surrogates for renewable fuels.

Density, Viscosity, Speed of Sound, Surface Tension, and Flash Point of Binary Mixtures of n-Hexadecane and 2,2,4,4,6,8,8-Heptamethylnonane and of Algal-Based Hydrotreated Renewable Diesel

The physical properties of algal hydrotreated renewal diesel (algal HRD) and several binary mixtures of n-hexadecane and 2,2,4,4,6,8,8-heptamethylnonane were measured in this work. The density and viscosity were measured at temperatures ranging from (293.15 to 393.15) K and the pure components values fell within the range of previously reported values. Speed of sound data were measured at temperatures ranging from (293.15 to 323.15) K and ranged from (1170 to 1360) m·s–1. The bulk modulus was calculated from the density and speed of sound data, and its values ranged from (1050 to 1425) MPa. For the pure n-hexadecane and 2,2,4,4,6,8,8-heptamethylnonane and their mixtures, the flash point values ranged from (367 to 408) K and the surface tension values ranged from (24.1 to 27.3) mN·m–1. The values of viscosity and flash point (360 K) for the algal HRD did not fall within the range of values for the mixtures of n-hexadecane and 2,2,4,4,6,8,8-heptamethylnonane, but the values of density, speed of sound, bulk ...

Straightforward dimensionless experimental formulae for flash point of binary mixtures of two flammable components

Dimensionless experimental formulae based on a rational reciprocal function for correlation of flashpoint data of binary mixtures of two flammable components have been developed. The formulae are based on data obtained from flash-point experiments. The proposed approach requires only two coefficients, molar fraction of components and flashpoint temperatures of the pure flammable components to be known in advance. Literature data were used for formulae verification and validation obtained results indicate that accuracy is comparable and to some extent better than that of conventional flash point prediction models. Dimensional analysis and scaling of data have been performed in order to define the correct construction of the equation fitting flash-point data in dimensionless form using the independent variables suggested by Catoire. Stefan number relevant flash-point of a single compound or a blend has been defined.

Prediction of Minimum Flash Point Behaviour for Binary Mixtures

Flash point is a primary property used to determine the fire and explosion hazards of a liquid. Minimum flash point behaviour (MFPB) is exhibited when the flash point of a mixture is below the flash points of the individual components. The identification of this behaviour is critical, because a hazardous situation results from taking the lowest component flash point value as the mixture flash point. Even for experimental measurements, an estimate of the mixture flash point is needed. A procedure to estimate the flash point of binary mixtures is discussed. Predictions for the aqueous mixtures methanol–water and ethanol–water are presented and compared with experimental values as well as for the flammable mixtures octane–ethanol and octane-1-butanol, which exhibit MFPB. Quantum chemical calculation methods such as COSMO-RS and theoretical methods such as UNIFAC were evaluated for the prediction of MFPB mixtures.