The Heat Capacity of Organic Vapors. IV. Benzene, Fluorobenzene, Toluene, Cyclohexane, Methylcyclohexane and Cyclohexane

Montgomery, James B.; Vries, Thomas De

doi:10.1021/ja01262a043

Cited by 19 publications

(3 citation statements)

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“…For uncorrected rrho values, rms is 0.41 and 25 Value at 500 K based on interpolation equation Cp ) 8.35066 + 0.0793718T -6.6338431 × 10 5 /T 2 , which fits experimental data with std deviation 0.18. f Montgomery and Devries. 69…”

Section: Resultsmentioning

confidence: 99%

Calculation of Entropy and Heat Capacity of Organic Compounds in the Gas Phase. Evaluation of a Consistent Method without Adjustable Parameters. Applications to Hydrocarbons

DeTar

2007

J. Phys. Chem. A

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The purpose of this study has been to determine how well a consistent ab initio thermostatistical method reproduces experimental values of heat capacity and entropy. The method has been applied to calculation of heat capacity and entropy of a representative set of hydrocarbons that includes compounds consisting of multiple conformers. All Cp and S values are for the gaseous state at 1 atm; units are cal K-1 mol-1. A detailed sensitivity (error) analysis has been performed to determine the root mean square (rms) values of errors expected of the calculated values: these are 0.27 cal for Cp and 0.36 cal for entropy. In comparing calculated values with experimental values, it is necessary to consider also the uncertainties of the experimental data. When these are included, the expected rms values of Cp(experimental) - Cp(calculated) values at 298.15 K range from 0.21 to 0.73. For S(experimental) - S(calculated), they range from 0.36 to 0.72. Calculations with frequencies derived with the 6-31G(d,p) basis set and scaled by 0.91 yielded rms values for Cp(experimental) - Cp(calculated) of individual compounds from 0.14 to 0.84 cal and rms values for S(experimental) - S(calculated) of individual compounds from 0.07 to 1.11 cal. Calculated Cp values for 7 out of 16 compounds agree with experimental values within the rms uncertainty estimated for the compound, and 11 fall within twice that estimate. For entropy, the calculated values for 13 of 18 compounds agree with the very limited available experimental data within the rms estimated uncertainty for the compound, and 16 of 18 fall within twice the uncertainty.

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Section: Resultsmentioning

confidence: 99%

Calculation of Entropy and Heat Capacity of Organic Compounds in the Gas Phase. Evaluation of a Consistent Method without Adjustable Parameters. Applications to Hydrocarbons

DeTar

2007

J. Phys. Chem. A

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“…However, the data for the organic vapor at high temperatures presented a more difficult problem. They were obtained mainly from a critical review of the literature data and the extrapolation of the data collected by Reid and Shenvood (33), Vines ( 3 4 ) , Vines and Bennett (35), Montgomery and De Vries (36) and De Vries and Collins (37).…”

Section: Substances Investigatedmentioning

confidence: 99%

Natural convection evaporation from spherical particles in high‐temperature surroundings

Pei¹,

Gauvin²

1963

AIChE Journal

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The prediction of the rate of evaporation of liquids in high-temperature surroundings is important in an increasing number of processes such as spray drying and flash drying, combustion of atomized liquid fuels, cyclone evaporation, and in operations carried out in gas-conveyed systems, such as in the atomized suspension technique (1 ) . Theoretically at least, the problem is capable of solution if sufficient knowledge exists concerning the boundary-layer flow pattern and the rate of heat transfer by radiation and convection at every point of the system.As pointed out by Hoffman ( 2 ) , most of the numerous investigations which have been reported in this field were concerned with low transfer rates and generally fall into two broad classes: measurement of the rate of heat and mass transfer from stationary liquid drops in surroundings at a temperature only moderately higher than that of the drop, and measurement of the rate of heat and mass transfer from liquid and solid spheres in a flowing medium under forced convection conditions.Virtually all of these studies, the most pertinent of which have been reviewed in reference 2 and will not be listed here, have assumed that the two transfer mechanisms did not affect one another. With work at high rates of mass transfer, Hoffman has, however, shown that the rate of heat transfer is governed by the effect of the evolved vapors on the boundary-layer flow.The present investigation was undertaken specifically to study the vaporization of liquids at high rates of mass transfer and to provide a better understanding of the complex interaction of the two transfer mechanisms. A theoretical analysis of this problem will first be presented, from which the various dimensionless groups governing the process will be deduced. This will be followed by the description of an experimental study on the rates of evaporation from stationary spheres in high-temperature surroundings. D. C. T. Pei is ANALYSIS OF PROBLEMIn an analysis of the convectivetransfer problem, the fundamental approach is to consider the equations which govern the transfer of momentum, heat, and mass in the boundary layer. To simplify matters the case of two-dimensional incompressible flow along a curved surface will be considered. With a curvilinear orthogonal system of coordinates whose x-axis will be in the direction of the wall, it can be shown that, in general, the boundary-layer equations for a flat wall may be applied to the case of a curved wall as well, provided that there are no large variations in curvature. When applied to a sphere, this approach is only an approximation which should indicate the nature of the dimensionless parameters on which the solution should depend. Thus, assuming constant physical properties, the expressions are Navier-Stokes momentum equation derived from a force balance

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“…The frequency of the optically inactive, and doubly degenerat.e, rocking motion of the carbon skeleton, 1'1 =1'2, was calculated from the calorimetrically determined entropy [8] by using the assignments given here for the remaining frequencies.…”

Section: Oarbon Skeleton Frequenciesmentioning

confidence: 99%

Equilibrium constants of some reactions involved in the production of 1,3-butadiene

Brickwedde¹,

Moskow²,

Aston³

1946

J. RES. NATL. BUR. STAN.

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Thermodynamic functions including free energy, enthalpy, entropy, and specific heat, are given for the compounds butadiene, benzene, cyclonexane, etnane, etnylene, etnyl alcohol and water and for the elements carbon (graphite), hydrogen and oxygen. From these are calculated and tabulated values of equilibrium constants for reactions of interest in connection with the production of 1,3-butadiene for synthetic rubber. Comparisons are made between table values and available experimental data on equilibrium constants, gaseous specific heats and entropies. The cracking of hydrocarbons is discussed and the importance of reaction rates in determining the amounts of reaction products is noted.

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The Heat Capacity of Organic Vapors. IV. Benzene, Fluorobenzene, Toluene, Cyclohexane, Methylcyclohexane and Cyclohexane

Cited by 19 publications

References 0 publications

Calculation of Entropy and Heat Capacity of Organic Compounds in the Gas Phase. Evaluation of a Consistent Method without Adjustable Parameters. Applications to Hydrocarbons

Calculation of Entropy and Heat Capacity of Organic Compounds in the Gas Phase. Evaluation of a Consistent Method without Adjustable Parameters. Applications to Hydrocarbons

Natural convection evaporation from spherical particles in high‐temperature surroundings

Equilibrium constants of some reactions involved in the production of 1,3-butadiene

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