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Related Concept Videos

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes02:14

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

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The low reactivity in alkanes can be attributed to the non-polar nature of C–C and C–H σ bonds. Alkanes, therefore, were  initially termed as “paraffins,” derived from the Latin words: parum, meaning “too little,” and affinis, meaning “affinity.”
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified...
6.2K
Physical Properties of Alkanes02:33

Physical Properties of Alkanes

10.8K
Alkanes are nonpolar molecules due to the presence of only carbon and hydrogen atoms. The electronegativity difference between carbon and hydrogen is minimal, and hence alkanes have a zero dipole moment. This leads to the presence of only dispersion forces between the molecules. The strength of dispersion forces is dependent on the surface area of the molecules on which they act. Since the surface area increases with the molecular length for straight-chain alkanes, the dispersion forces also...
10.8K
Relative Stabilities of Alkenes01:59

Relative Stabilities of Alkenes

13.8K
The relative stability of alkenes can be determined by comparing their heats of hydrogenation. The lower heat of hydrogenation indicates the more stable alkene.  The three main factors determining the relative stability of alkenes are i) the number of substituents attached to the double-bond carbon atoms, ii) hyperconjugation, and iii) the stereochemistry of the double bond.
13.8K
Constitutional Isomers of Alkanes02:18

Constitutional Isomers of Alkanes

17.6K
Organic compounds of the same molecular formula can have different structural formulas called constitutional isomers, and the phenomenon is known as constitutional isomerism. Alkanes with four or more carbons showing multiple structures with the same molecular formula thereby exhibit constitutional isomerism.
The linear isomer of an alkane is prefixed by the term “n”; hence a linear isomer of pentane is known as n-pentane. Based on the type of branching, some of the...
17.6K
Mass Spectrometry: Long-Chain Alkane Fragmentation01:18

Mass Spectrometry: Long-Chain Alkane Fragmentation

1.5K
The molecular ions of linear alkanes prefer to fragment at the carbon-carbon bond away from the end of the chain since the cleavage of an inner bond creates a stable carbocation and a stable radical. Consequently, the mass signals of linear alkanes feature intense peaks in the middle of the mass-to-charge ratio plot with weaker peaks on either end. The fragmentation of each carbon-carbon bond with the release of a methyl group in each splitting leads to prominent peaks in the mass spectra...
1.5K
Nomenclature of Alkanes02:22

Nomenclature of Alkanes

21.4K
In the late 19th-century, the number of new chemical compounds discovered increased tremendously. Hence, the necessity arose to develop a naming system for the systematic nomenclature of these newly discovered compounds. IUPAC (International Union for Pure and Applied Chemistry), established in 1919, sets rules for the nomenclature.
The alkane nomenclature considers the length of the carbon chain, the number, and the location of the substituent to arrive at its systematic name. The IUPAC...
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Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization.

Shrinjay Sharma1, Richard Baur2, Marcello Rigutto2

  • 1Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands.

Entropy (Basel, Switzerland)
|January 8, 2025
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Summary
This summary is machine-generated.

This study accurately computes alkane entropies using a new linear regression model. The findings offer insights into optimizing zeolite-catalyzed hydroisomerization processes for cleaner energy.

Keywords:
alkanesentropyhydroisomerizationlinear regression

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Area of Science:

  • Chemical thermodynamics
  • Catalysis
  • Computational chemistry

Background:

  • Accurate thermochemical properties are crucial for chemical process design.
  • Existing methods for calculating alkane entropies have limitations for longer chains.
  • Zeolite-catalyzed hydroisomerization is an important industrial process.

Purpose of the Study:

  • To compute entropies for alkane isomers longer than C10 using a novel linear regression model.
  • To investigate entropy production and heat input during zeolite-catalyzed hydroisomerization.
  • To assess the impact of chain length and temperature on these properties.

Main Methods:

  • Developed and applied a second-order group contribution-based linear regression model for thermochemical properties.
  • Calculated entropy production and heat input for hydroisomerization of C7 isomers in various zeolites at 500 K.
  • Studied the effect of chain length (C7-C14) and temperature on hydroisomerization in MTW-type zeolite.

Main Results:

  • Computed alkane entropies showed excellent agreement with experimental data and established correlations.
  • Entropy production and heat input varied slightly across different zeolite structures.
  • Both heat input and entropy production increased with longer alkane chains and higher temperatures.

Conclusions:

  • The linear regression model provides accurate entropy calculations for alkanes.
  • Findings offer valuable insights for optimizing zeolite-catalyzed hydroisomerization processes.
  • Understanding thermochemical properties is key for designing efficient catalytic systems.