Heat capacity estimations using equations of state

Solimando, Roland; Rogalski, Marek; Coniglio, Lucie

doi:10.1016/0040-6031(92)87001-q

Cited by 9 publications

(2 citation statements)

References 33 publications

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“…However, many investigators reported data for the gas heat capacity of many common organic chemicals; theoretical approaches to predict the gas heat capacity of new compounds instead of expensive and complicated experiments is necessary. To this aim, several models based on equations of state, group contribution methods, , quantum mechanical methods, and statistical mechanical formulas have been extended to the prediction of gas heat capacity.…”

Section: Introductionmentioning

confidence: 99%

Quantitative Structure–Property Relationship Prediction of Gas Heat Capacity for Organic Compounds

Khajeh

Modarress

2012

Ind. Eng. Chem. Res.

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In the present work, a quantitative structure−property relationship study is performed to predict gas heat capacity for a structurally wide variety of organic compounds using the genetic function approximation (GFA) and the adaptive neurofuzzy inference system (ANFIS) methods. The simple proposed models contain only three descriptors calculated solely from the molecular structure of compounds which are 3D-independent descriptors. The models were validated by an external prediction set. Good results were obtained from both models which get the squared correlation coefficients of 0.996 and 0.997 for GFA and ANFIS, respectively. This study discloses enhanced correlations of the heat capacity of gases with their molecular structures, wherein the influence of the size of molecules is found to predominate.

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Section: Introductionmentioning

confidence: 99%

Quantitative Structure–Property Relationship Prediction of Gas Heat Capacity for Organic Compounds

Khajeh

Modarress

2012

Ind. Eng. Chem. Res.

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“…Estimation of heat capacity at constant pressure usually from generalized equations of state is not expected to be very accurate, since it involves second-order derivatives. (1)(2)(3) There are no satisfactory models now for predicting reliably the heat capacities of real gases, especially of the associated acid vapors. Thus, further measurements are required either from an academic or an industrial viewpoint.…”

Section: Introductionmentioning

confidence: 99%

Vapor heat capacities of acetic acid + 4-methyl-2-pentanone, at atmospheric pressure

Shao

Fang

et al. 1996

The Journal of Chemical Thermodynamics

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Burning‐rate enhancement of a high‐energy rocket composite solid propellant based on ferrocene‐grafted hydroxyl‐terminated polybutadiene binder

Saravanakumar

Sengottuvelan

Narayanan

et al. 2010

J of Applied Polymer Sci

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Four different samples of ferrocene-grafted hydroxyl-terminated polybutadiene (Fc-HTPB), containing 0.20, 0.52, 0.90, and 1.50 wt % iron, were synthesized by the Friedel-Crafts alkylation of ferrocene with hydroxyl-terminated polybutadiene (HTPB) in the presence of AlCl 3 as a (Lewis acid) catalyst. The effects of the reaction conditions on the extent of ferrocene substitution were investigated. The Fc-HTPBs were characterized by IR, ultraviolet-visible, 1 H-NMR, and 13 C-NMR spectra. The iron content and number of hydroxyl groups were estimated, and the properties, including thermal degradation, viscosity, and propellant burning rates (BRs), were also studied. The thermogravimetric data indicated two major weight loss stages around 395 and 500 C. These two weight losses were due to the depolymerization and decomposition of the cyclized product, respectively, with increasing temperature. The Fc-HTPB was cured with toluene diisocyanate and isophorone diisocyanate separately with butanediol-trimethylolpropane crosslinker to study their mechanical properties. Better mechanical properties were obtained for the gumstock of Fc-HTPB polyurethanes with higher NCO/OH ratios. The BRs of the ammonium perchlorate (AP)-based propellant compositions having these Fc-HTPBs (without dilution) as a binder were much higher (8.66 mm/s) than those achieved with the HTPB/ AP propellant (5.4 mm/s).

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Heat capacity estimations using equations of state

Cited by 9 publications

References 33 publications

Quantitative Structure–Property Relationship Prediction of Gas Heat Capacity for Organic Compounds

Quantitative Structure–Property Relationship Prediction of Gas Heat Capacity for Organic Compounds

Vapor heat capacities of acetic acid + 4-methyl-2-pentanone, at atmospheric pressure

Burning‐rate enhancement of a high‐energy rocket composite solid propellant based on ferrocene‐grafted hydroxyl‐terminated polybutadiene binder

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