Butane

Butane (C₄H₁₀) (n-butane). The NERD parameters are:

Molecule	$\sigma _{\mathrm {CH} _{3}}$	$\sigma _{\mathrm {CH} _{2}}$	$\epsilon _{\mathrm {CH} _{3}}$	$\epsilon _{\mathrm {CH} _{2}}$
butane	3.91 $\mathrm {\AA}$	3.93 $\mathrm {\AA}$	104.0 K	45.8 K

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n-butane

Isobutane

Isobutane is the branched isomer of butane.

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Isobutane

References

1. J. -P. Ryckaert and A. Bellemans "Molecular dynamics of liquid n-butane near its boiling point", Chemical Physics Letters 30 pp. 123-125 (1975)
2. Gisèle Marechal and Jean-Paul Ryckaert "Atomic versus molecular description of transport properties in polyatomic fluids: n-butane as an illustration", Chemical Physics Letters 101 pp. 548-554 (1983)
3. E. Enciso, J. Alonso, N. G. Almarza, and F. J. Bermejo "Statistical mechanics of small chain molecular liquids. I. Conformational properties of modeled n-butane", Journal of Chemical Physics 90 pp. 413-421 (1989)
4. E. Enciso, J. Alonso, N. G. Almarza, and F. J. Bermejo "Statistical mechanics of small chain molecular liquids. II. Structure and thermodynamic properties of modeled n-butane liquid", Journal of Chemical Physics 90 pp. 422-430 (1989)
5. N. G. Almarza, E. Enciso, J. Alonso, F. J. Bermejo and M. Alvarez "Monte Carlo simulations of liquid n-butane", Molecular Physics 70 pp. 485-504 (1990)
6. Norman L. Allinger, Justin T. Fermann, Wesley D. Allen, and Henry F. Schaefer III "The torsional conformations of butane: Definitive energetics from ab initio methods", Journal of Chemical Physics 106 pp. 5143-5150 (1997)