C3H8O1     [ ISOPROPYL ALCOHOL, C1 ] Computational Method: MP4 Upload Date: Nov 10,2003 Previous Uploads (Reference Only)

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ISOPROPYL_ALCOHO  110203H   8C   3O   1    0G   300.000  4000.000 1000.00    0 1
 0.59805085E+01 0.28558135E-01-0.12853648E-04 0.26937167E-08-0.21560476E-12    2
-0.36682426E+05-0.71336065E+01-0.70409261E+00 0.49655940E-01-0.40321305E-04    3
 0.21074020E-07-0.55414553E-11-0.34920747E+05 0.26882701E+02                   4

Hf°(298) ± Error_Estimate = -66.2 ± 1.03 kcal/mol S°(298) = 71.68 cal/mol-K G° at the following temperatures (kcal/mol): 300K 600K 1000K 1500K 2000K 2500K -41.8 -16.0 20.1 65.7 110.7 154.5

Comments: Reference: Melius, C. F.; unpublished data. Note: Current data include revised corrections for hindered rotors. See the News Notes item, "Revised data corrected for hindered rotors", for additional information. To compare with an earlier version, use the previous calculation's date listed above as a link to the old data.

Calculate [ H°(T) - H°(298) ], S°, and Cp at temperatures within the range ( 300 - 4000K ). The calculation uses the polynomial fit given for this molecule. Use a space to separate multiple entries, up to a maximum of 5 valid temperatures.           K

Further information: Additional data available (check all appropriate boxes, then click 'Get Data' button):   Frequencies, Moments of Inertia Atomic Coordinates Symmetry information Charge and multiplicity Calculated electronic energies at various levels of theory Thermodynamic data as a function of temperature All of the above View this molecule ( Download Molekel ) Description of BAC Model Explanation of CHEMKIN format Return to Gas-Phase Data Page

Content Comments to Mark Allendorf Site Comments to Michelle Medlin	Site Maintained at Sandia National Laboratories for the US Department of Energy (DOE)