High-energy components of “designer gasoline and designer diesel fuel” I. Heat capacities, enthalpy increments, vapor pressures, critical properties, and derived thermodynamic functions for bicyclopentyl between the T=(10 and 600) K

Chirico, Robert D.; Steele, W.V.

doi:10.1016/j.jct.2004.04.003

Cited by 10 publications

(1 citation statement)

References 27 publications

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“…The Gibbs energy of formation (Δ G f °) is a fundamentally important physicochemical property of organic compounds, which plays an important role in all kinds of chemical and biochemical reactions. The Δ G f ° of organic compounds is extensively applied in chemistry and chemical engineering, environmental sciences, molecular biology, and so forth.…”

Section: Introductionmentioning

confidence: 99%

Modeling of Gibbs Energy of Formation of Organic Compounds by Linear and Nonlinear Methods

Yan

2006

J. Chem. Inf. Model.

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Two quantitative models for the prediction of the Gibbs energy of formation (DeltaGf degrees ) of 177 organic compounds were developed. These molecules contain elements such as H, C, N, O, F, S, Cl, and Br, with the molecular weight in the range of 16.04-202.25. The molecules were represented by six selected 2D-structure descriptors. At first, the complex relationship between DeltaGf degrees and the six selected input descriptors was depicted by a two-dimensional Kohonen's self-organizing neural network (KohNN) map; on the basis of the KohNN map, the whole data set was split into a training set consisting of 130 compounds and a test set (or a validation set and a test set) including 47 compounds. Then, DeltaGf degrees was predicted using a multilinear regression (MLR) analysis and a back-propagation (BPG) neural network. For 177 organic compounds, root-mean-square deviations of 17.8 and 15.4 kcal mol-1 were achieved by MLR and the BPG neural network, respectively.

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Section: Introductionmentioning

confidence: 99%

Modeling of Gibbs Energy of Formation of Organic Compounds by Linear and Nonlinear Methods

Yan

2006

J. Chem. Inf. Model.

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Bio‐Based Cycloalkanes: The Missing Link to High‐Performance Sustainable Jet Fuels

Muldoon

Harvey

2020

ChemSusChem

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David Glueck, with an emphasis on the synthesis of P-stereogenic phosphine ligands for asymmetric catalysis. He is currently a National Research Council (NRC) postdoctoral fellow with Dr. Benjamin Harvey at the Naval Air Warfare Center Weapons Division (NAWCWD) in China Lake, CA, USA. His research interests include the synthesis of small molecules with applications in fuels, materials, and catalysis. Benjamin G. Harvey received his Ph.D. in inorganic chemistry from the University of Utah, USA, in 2005, studying with Professor Richard D. Ernst. He is now a Senior Research Chemist at the Naval Air Warfare Center, Weapons Division located in China Lake, CA. His current research focuses on the utilization of bio-based substrates for the preparation of advanced materials and the development of hybrid synthetic routes that combine chemical catalysis with synthetic biology. Specific interests include advanced alternative fuels for jet, missile, and rocket propulsion, bio-based high-temperature thermosetting resins, biocomposites, lubricants, and green solvents.

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Phase behavior of Safaniya vacuum residue

Bazyleva

Becerra

Stratiychuk-Dear

et al. 2014

Fluid Phase Equilibria

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High-energy components of “designer gasoline and designer diesel fuel” I. Heat capacities, enthalpy increments, vapor pressures, critical properties, and derived thermodynamic functions for bicyclopentyl between the T=(10 and 600) K

Cited by 10 publications

References 27 publications

Modeling of Gibbs Energy of Formation of Organic Compounds by Linear and Nonlinear Methods

Modeling of Gibbs Energy of Formation of Organic Compounds by Linear and Nonlinear Methods

Bio‐Based Cycloalkanes: The Missing Link to High‐Performance Sustainable Jet Fuels

Phase behavior of Safaniya vacuum residue

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