A method for estimating flash points of organic compounds from molecular structures.

Suzuki, Tsuneo; Ohtaguchi, Kazuhisa; Koide, Kozo

doi:10.1252/jcej.24.258

Cited by 50 publications

(44 citation statements)

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“…However, the estimation is more reliable -and also applicable to synthetic diesel oils -when a more detailed chemical composition characterization from GC/MS and NMR are taken into account [10,11]. Structural group contribution methods have been published for predicting the flammability characteristics of pure hydrocarbon fluids as well [12,13]. Flash point estimated with this method was found to be in better agreement with experimental values than that calculated from boiling point with rough estimation equations.…”

Section: Relation Of Major Oil Characteristics and Chemical Features mentioning

confidence: 92%

Composition of Liquid Fuels Derived from the Pyrolysis of Plastics

Blazsó¹

2006

Feedstock Recycling and Pyrolysis of Waste Plastics

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Section: Relation Of Major Oil Characteristics and Chemical Features mentioning

confidence: 92%

Composition of Liquid Fuels Derived from the Pyrolysis of Plastics

Blazsó¹

2006

Feedstock Recycling and Pyrolysis of Waste Plastics

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“…According to this definition, for the kth atom-type in a molecular graph, the corresponding group contribution-based index, , k  is the sum of all f V=1, 2,3,4 values of the same atom type in a molecular graph:…”

Section: Molecular Descriptorsmentioning

confidence: 99%

“…[4−9]. The first method for predicting the flash points of organic compounds from their molecular structures was developed by SUZUKI et al [4]. KESHAVARZ and GHANBARZADEH [5] developed a simple method for prediction of the flash points of unsaturated hydrocarbons including alkenes, alkynes and aromatics.…”

Section: Introductionmentioning

confidence: 99%

A new group contribution-based method for estimation of flash point temperature of alkanes

Yimin

Liu

Chen

et al. 2015

J. Cent. South Univ.

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Flash point is a primary property used to determine the fire and explosion hazards of a liquid. New group contribution-based models were presented for estimation of the flash point of alkanes by the use of multiple linear regression (MLR) and artificial neural network (ANN). This simple linear model shows a low average relative deviation (AARD) of 2.8% for a data set including 50 (40 for training set and 10 for validation set) flash points. Furthermore, the predictive ability of the model was evaluated using LOO cross validation. The results demonstrate ANN model is clearly superior both in fitness and in prediction performance. ANN model has only the average absolute deviation of 2.9 K and the average relative deviation of 0.72%.

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“…In addition, an initial knowledge about the flash point of mixtures can be regarded as an effective tool in designing the target blends. Several studies have been performed to find the relationship between structure and flash points of organic compounds [5][6][7][8][9][10][11][12] and fuels [13,14]. However, to the best of our knowledge, there is little investigation in the case of blends of lubricating oil [15,16].…”

Section: Introductionmentioning

confidence: 99%

Relationship between flash points of some binary base oils and their constituent oils

Shirani¹,

Semnani²,

Langeroodi³

et al. 2015

Bull. Chem. Soc. Eth.

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ABSTRACT. Miscellaneous binary blends containing solvent neutral-150 (SN-150), solvent neutral-500 (SN-500), Bright Stock-150 (BS-150), polyalphaolephin-6 (PAO-6), PAO-100, a processed low sulfur waxy material, and polyisobutene-600 (PIB-600) were prepared and their corresponding flash point (FP) were measured. By using the measured FP data, the plots of FP vs. weight percentage of minor component were drawn and the equations due to each plot were derived. Except PIB-600 containing mixtures, linear relation between FP of blends and weight percentage of constituents has been observed. Also the obtained data indicate that except PIB-600 containing blends the FP of such mixtures can be calculated from the summation of "FP × weight ratio" of each component. In the case of PIB-600 containing blends, nonlinear and decreasing, nonlinear and increasing were observed as well as constant trends of FP vs. weight percentage of minor component. The observations have been interpreted based on the composition, molecular weight, and interactions of the constituents of the base oils.

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A method for estimating flash points of organic compounds from molecular structures.

Cited by 50 publications

References 1 publication

Composition of Liquid Fuels Derived from the Pyrolysis of Plastics

Composition of Liquid Fuels Derived from the Pyrolysis of Plastics

A new group contribution-based method for estimation of flash point temperature of alkanes

Relationship between flash points of some binary base oils and their constituent oils

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