Octane: Difference between revisions
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Carl McBride (talk | contribs) (Started a section on the critical properties.) |
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{{Jmol_general|octane.pdb|''n''-octane}} | {{Jmol_general|octane.pdb|''n''-octane}} | ||
'''Octane''' is an [[Realistic_models#Alkanes |alkane]] with the molecular formula C<sub>8</sub>H<sub>18</sub>. | '''Octane''' is an [[Realistic_models#Alkanes |alkane]] with the molecular formula C<sub>8</sub>H<sub>18</sub>. | ||
==Critical properties== | ==Critical properties== | ||
The [[pressure]], [[temperature]] and density at the [[Critical points |critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field |TraPPE-UA]] [[Force fields | force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085 Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>. | The [[pressure]], [[temperature]] and density at the [[Critical points |critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field |TraPPE-UA]] [[Force fields | force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085 Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>. | ||
==Virial coefficients== | |||
The virial coefficients [[Second virial coefficient | <math>B_2</math>]]-<math>B_5</math> as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c2.txt Schultz and Kofke EPAPS data]</ref>. | |||
==References== | ==References== | ||
<references/> | <references/> | ||
Revision as of 15:25, 9 September 2010
<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>octane.pdb</wikiPageContents> </jmolApplet></jmol> |
Octane is an alkane with the molecular formula C8H18.
Critical properties
The pressure, temperature and density at the critical point have been calculated for a virial equation of state using the TraPPE-UA force field, and are given in Table I of [1].
Virial coefficients
The virial coefficients - as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke [2].
References
Related reading