Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal. 2012

Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.

The purpose of the present investigation is to calculate partition functions and thermodynamic quantities, viz., entropy, enthalpy, heat capacity, and Gibbs free energies, for 1-butanol, 2-methyl-1-propanol, and butanal in the vapor phase. We employed the multi-structural (MS) anharmonicity method and electronic structure calculations including both explicitly correlated coupled cluster theory and density functional theory. The calculations are performed using all structures for each molecule and employing both the local harmonic approximation (MS-LH) and the inclusion of torsional anharmonicity (MS-T). The results obtained from the MS-T calculations are in excellent agreement with experimental data taken from the Thermodynamics Research Center data series and the CRC Handbook of Chemistry and Physics, where available. They are also compared with Benson's empirical group additivity values, where available; in most cases, the present results are more accurate than the group additivity values. In other cases, where experimental data (but not group additivity values) are available, we also obtain good agreement with experiment. This validates the accuracy of the electronic structure calculations when combined with the MS-T method for estimating the thermodynamic properties of systems with multiple torsions, and it increases our confidence in the predictions made with this method for molecules and temperatures where experimental or empirical data are not available.

UI MeSH Term Description Entries
D011789 Quantum Theory The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E Quantum Theories,Theories, Quantum,Theory, Quantum
D000440 Butanols Isomeric forms and derivatives of butanol (C4H9OH). Alcohols, Butyl,Butanol,Butylhydroxides,Hydroxybutanes,Butyl Alcohols
D000447 Aldehydes Organic compounds containing a carbonyl group in the form -CHO. Aldehyde
D013816 Thermodynamics A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed) Thermodynamic
D015233 Models, Statistical Statistical formulations or analyses which, when applied to data and found to fit the data, are then used to verify the assumptions and parameters used in the analysis. Examples of statistical models are the linear model, binomial model, polynomial model, two-parameter model, etc. Probabilistic Models,Statistical Models,Two-Parameter Models,Model, Statistical,Models, Binomial,Models, Polynomial,Statistical Model,Binomial Model,Binomial Models,Model, Binomial,Model, Polynomial,Model, Probabilistic,Model, Two-Parameter,Models, Probabilistic,Models, Two-Parameter,Polynomial Model,Polynomial Models,Probabilistic Model,Two Parameter Models,Two-Parameter Model
D020001 1-Butanol A four carbon linear hydrocarbon that has a hydroxy group at position 1. n-Butanol,Butyl Alcohol,n-Butyl Alcohol,1 Butanol,Alcohol, Butyl,Alcohol, n-Butyl,n Butanol,n Butyl Alcohol

Related Publications

Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
December 1997, Human & experimental toxicology,
Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
January 1974, Zeitschrift fur experimentelle Chirurgie,
Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
August 1995, Fundamental and applied toxicology : official journal of the Society of Toxicology,
Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
November 2016, Metabolic engineering,
Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
April 2011, Journal of molecular modeling,
Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
January 1986, Polish journal of pharmacology and pharmacy,
Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
December 2007, Human & experimental toxicology,
Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
November 2008, Applied microbiology and biotechnology,
Prasenjit Seal, and Ewa Papajak, and Tao Yu, and Donald G Truhlar
February 1981, Clinical chemistry,
Copied contents to your clipboard!