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 Author(s):   Davis, A. C.; Sarathy, S. M.
Title:   Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   7670 - 7685
Year:   2013
Reference type:   Journal article
Squib:   2013DAV/SAR7670-7685

Associated entries:

Search Results

Rate expression:  k(T) = A (T/298 K)n e-Ea/RT
Rate expression units:
First order:  s-1
Second order:  cm3/molecule s
Third order:  cm6/molecule2 s
R = 8.314472 J / mole K
Energy Units J   Molecular Units Molecule
Pressure Units bar   Temperature Units K
Base Volume Unit cm   Reference Temperature 298.0
Evaluation Temperature 298.0

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Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
  2013DAV/SAR7670-7685   2-Methylfuran → 3-methyl-3,4-dihydrofuran-2-yl carbene  300 - 2500   2.04E12   1.05   3.43E05      1
  2013DAV/SAR7670-7685   2-Methylfuran → penta-2,3-dienal  300 - 2500   1.11E08   4.97   2.49E05      1
  2013DAV/SAR7670-7685   2-Methylfuran → 3-Pentynal  300 - 2500   5.52E12   0.93   3.62E05      1
  2013DAV/SAR7670-7685   2-Methylfuran → 4-Pentyn-2-one  300 - 2500   3.78E12   1.09   3.54E05      1
  2013DAV/SAR7670-7685   2-Methylfuran → 2-methyl-4,5-dihydrofuran-4-yl carbene  300 - 2500   1.28E12   1.27   2.79E05      1
  2013DAV/SAR7670-7685   2-Methylfuran → 2-methyl-4,5-dihydrofuran-5-yl carbene  300 - 2500   1.62E12   1.23   2.65E05      1
  2013DAV/SAR7670-7685   2-Methylfuran + H· → furan-2-yl methyl radical + H2  300 - 2500   1.24E-12   2.33   2.30E04      2
  2013DAV/SAR7670-7685   2-Methylfuran + H· → 2-methylfuran-3-yl + H2  300 - 2500   1.63E-11   1.73   8.58E04      2
  2013DAV/SAR7670-7685   2-Methylfuran + H· → 2-methylfuran-4-yl + H2  300 - 2500   1.52E-11   1.74   8.62E04      2
  2013DAV/SAR7670-7685   2-Methylfuran + H· → 2-methylfuran-5-yl + H2  300 - 2500   1.62E-11   1.79   8.83E04      2
  2013DAV/SAR7670-7685   2-Methylfuran + ·OH → 2-methylfuran-3-yl + H2O  300 - 2500   9.28E-14   3.03   1.97E04      2
  2013DAV/SAR7670-7685   2-Methylfuran + ·OH → 2-methylfuran-4-yl + H2O  300 - 2500   1.01E-13   3.03   2.13E04      2
  2013DAV/SAR7670-7685   2-Methylfuran + ·OH → 2-methylfuran-5-yl + H2O  300 - 2500   1.69E-13   3.04   2.64E04      2
  2013DAV/SAR7670-7685   2-Methylfuran + ·OH → 2-methyl-3-hydroxy-furan-2-yl  300 - 2500   7.31E-14   2.09   -1.34E04      2
  2013DAV/SAR7670-7685   2-Methylfuran + ·OH → 2-methyl-4-hydroxy-furan-5-yl  300 - 2500   7.40E-14   2.14   -7950      2
  2013DAV/SAR7670-7685   trans-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy → (trans-2-hydroxy-3-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl  300 - 2500   2.10E10   2.22   1.05E05      1
  2013DAV/SAR7670-7685   trans-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy → (trans-2-hydroxy-5-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl  300 - 2500   2.34E10   1.78   1.03E05      1
  2013DAV/SAR7670-7685   cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → (cis-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl  300 - 2500   3.37E08   4.05   1.13E05      1
  2013DAV/SAR7670-7685   trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → (trans-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl  300 - 2500   1.17E09   3.73   1.17E05      1
  2013DAV/SAR7670-7685   trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → trans-3-hydroxy-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yl  300 - 2500   3.40E10   1.89   9.00E04      1
  2013DAV/SAR7670-7685   trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy → 4-hydroxy-2-methyl-5-hydroperoxy-4,5-dihydro-furan-4-yl  300 - 2500   1.01E11   1.36   9.00E04      1
  2013DAV/SAR7670-7685   cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → (cis-5-hydroxy-2-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl  300 - 2500   3.36E08   4.12   1.17E05      1
  2013DAV/SAR7670-7685   trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → (trans-5-hydroxy-2-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl  300 - 2500   9.65E08   4.08   1.22E05      1
  2013DAV/SAR7670-7685   trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → trans-5-hydroxy-2-methyl-2-hydroperoxy-4,5-dihydro-furan-5-yl  300 - 2500   3.84E10   1.32   1.03E05      1
  2013DAV/SAR7670-7685   trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy → 5-hydroxy-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yl  300 - 2500   1.86E09   2.80   1.01E05      1
  2013DAV/SAR7670-7685   cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → 2-methylene-3-furanol + HO2  300 - 2500   1.34E12   1.30   1.14E05      1
  2013DAV/SAR7670-7685   trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → 2-methylene-3-furanol + HO2  300 - 2500   3.51E12   1.24   1.22E05      1
  2013DAV/SAR7670-7685   trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → 2-Methyl-3-furanol + HO2  300 - 2500   2.83E12   0.75   1.13E05      1
  2013DAV/SAR7670-7685   trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy → 2-Methyl-4-furanol + HO2  300 - 2500   2.88E12   0.62   1.16E05      1
  2013DAV/SAR7670-7685   cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → 2-methylene-5-furanol + HO2  300 - 2500   2.19E13   0.87   1.09E05      1
  2013DAV/SAR7670-7685   trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → 2-methylene-5-furanol + HO2  300 - 2500   4.58E12   1.22   1.07E05      1
  2013DAV/SAR7670-7685   trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy → HO2 + 5-Methyl-2-furanol  300 - 2500   5.17E11   1.53   1.03E05      1
  2013DAV/SAR7670-7685   cis-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy → (Z)-3-oxopropenyl acetate + ·OH  300 - 2500   2.95E04   6.32   1.46E04      1
  2013DAV/SAR7670-7685   trans-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy → (Z)-3-oxopropenyl acetate + ·OH  300 - 2500   802   7.80   5.69E04      1
  2013DAV/SAR7670-7685   cis-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy → cis-2-methyl-5-hydroperoxy-2,5-dihydro-furan-2-yloxy  300 - 2500   1.03E11   0.74   1.36E05      1
  2013DAV/SAR7670-7685   cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → cis-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yloxy  300 - 2500   3.59E10   0.98   7.99E04      1
  2013DAV/SAR7670-7685   trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → trans-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yloxy  300 - 2500   5.48E06   4.21   1.13E05      1
  2013DAV/SAR7670-7685   cis-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy → cis-2-methyl-5-hydroperoxy-4,5-dihydro-furan-5-yloxy  300 - 2500   3.07E10   1.06   7.66E04      1
  2013DAV/SAR7670-7685   trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy → trans-2-methyl-5-hydroperoxy-4,5-dihydro-furan-5-yloxy  300 - 2500   3.86E09   1.58   1.20E05      1
  2013DAV/SAR7670-7685   cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → cis-2-methyl-2-hydroperoxy-2,5-dihydro-furan-5-yloxy  300 - 2500   6.81E10   0.81   1.38E05      1
  2013DAV/SAR7670-7685   cis-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy → cis-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yloxy  300 - 2500   1.81E10   1.16   7.03E04      1
  2013DAV/SAR7670-7685   trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy → trans-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yloxy  300 - 2500   8.91E08   2.11   1.09E05      1
  2013DAV/SAR7670-7685   cis-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy → HO2 + cis-4-Oxo-2-pentenal  300 - 2500   1.13E13   0.33   1.16E05      1
  2013DAV/SAR7670-7685   cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → HO2 + cis-4-Oxo-2-pentenal  300 - 2500   1.17E13   0.32   1.13E05      1
  2013DAV/SAR7670-7685   3-methyl-3,4-dihydrofuran-2-yl carbene → 2-Methylfuran  300 - 2500   1.77E12   0.57   8.91E04      1
  2013DAV/SAR7670-7685   penta-2,3-dienal → 2-Methylfuran  300 - 2500   6.99E05   4.54   1.26E05      1
  2013DAV/SAR7670-7685   3-Pentynal → 2-Methylfuran  300 - 2500   1.84E09   0.98   2.25E05      1
  2013DAV/SAR7670-7685   4-Pentyn-2-one → 2-Methylfuran  300 - 2500   7.75E09   1.02   2.28E05      1
  2013DAV/SAR7670-7685   2-methyl-4,5-dihydrofuran-4-yl carbene → 2-Methylfuran  300 - 2500   6.31E11   1.07   4.18E04      1
  2013DAV/SAR7670-7685   2-methyl-4,5-dihydrofuran-5-yl carbene → 2-Methylfuran  300 - 2500   9.83E11   0.87   3.64E04      1
  2013DAV/SAR7670-7685   furan-2-yl methyl radical + H2 → 2-Methylfuran + H·  300 - 2500   1.28E-13   2.13   9.62E04      2
  2013DAV/SAR7670-7685   2-methylfuran-3-yl + H2 → 2-Methylfuran + H·  300 - 2500   6.57E-13   2.29   1.84E04      2
  2013DAV/SAR7670-7685   2-methylfuran-4-yl + H2 → 2-Methylfuran + H·  300 - 2500   1.94E-13   2.33   1.92E04      2
  2013DAV/SAR7670-7685   2-methylfuran-5-yl + H2 → 2-Methylfuran + H·  300 - 2500   1.98E-13   2.33   2.13E04      2
  2013DAV/SAR7670-7685   2-methylfuran-3-yl + H2O → 2-Methylfuran + ·OH  300 - 2500   1.04E-14   3.48   1.63E04      2
  2013DAV/SAR7670-7685   2-methylfuran-4-yl + H2O → 2-Methylfuran + ·OH  300 - 2500   3.78E-15   3.52   1.84E04      2
  2013DAV/SAR7670-7685   2-methylfuran-5-yl + H2O → 2-Methylfuran + ·OH  300 - 2500   5.72E-15   3.47   2.34E04      2
  2013DAV/SAR7670-7685   2-methyl-3-hydroxy-furan-2-yl → 2-Methylfuran + ·OH  300 - 2500   2.08E13   0.26   6.28E04      1
  2013DAV/SAR7670-7685   2-methyl-4-hydroxy-furan-5-yl → 2-Methylfuran + ·OH  300 - 2500   1.51E13   0.15   7.15E04      1
  2013DAV/SAR7670-7685   (trans-2-hydroxy-3-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl → trans-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy  300 - 2500   9.29E09   1.45   2.93E04      1
  2013DAV/SAR7670-7685   (trans-2-hydroxy-5-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl → trans-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy  300 - 2500   1.36E09   1.66   4.23E04      1
  2013DAV/SAR7670-7685   (cis-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl → cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy  300 - 2500   5.80E07   3.50   5.36E04      1
  2013DAV/SAR7670-7685   (trans-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl → trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy  300 - 2500   1.56E08   3.19   5.02E04      1
  2013DAV/SAR7670-7685   trans-3-hydroxy-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yl → trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy  300 - 2500   1.74E10   1.21   1.17E05      1
  2013DAV/SAR7670-7685   4-hydroxy-2-methyl-5-hydroperoxy-4,5-dihydro-furan-4-yl → trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy  300 - 2500   4.57E10   0.98   1.16E05      1
  2013DAV/SAR7670-7685   (cis-5-hydroxy-2-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl → cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy  300 - 2500   9.02E07   3.46   4.64E04      1
  2013DAV/SAR7670-7685   (trans-5-hydroxy-2-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl → trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy  300 - 2500   5.89E07   3.69   4.90E04      1
  2013DAV/SAR7670-7685   trans-5-hydroxy-2-methyl-2-hydroperoxy-4,5-dihydro-furan-5-yl → trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy  300 - 2500   1.68E10   0.68   1.22E05      1
  2013DAV/SAR7670-7685   5-hydroxy-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yl → trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy  300 - 2500   2.58E09   2.08   6.86E04      1
  2013DAV/SAR7670-7685   2-methylene-3-furanol + HO2 → cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy  300 - 2500   3.88E-17   3.67   7531      2
  2013DAV/SAR7670-7685   2-methylene-3-furanol + HO2 → trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy  300 - 2500   1.07E-16   3.44   1.05E04      2
  2013DAV/SAR7670-7685   2-Methyl-3-furanol + HO2 → trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy  300 - 2500   1.60E-17   3.71   6.95E04      2
  2013DAV/SAR7670-7685   2-Methyl-4-furanol + HO2 → trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy  300 - 2500   3.18E-17   3.52   7.78E04      2
  2013DAV/SAR7670-7685   2-methylene-5-furanol + HO2 → cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy  300 - 2500   2.16E-16   3.52   3347      2
  2013DAV/SAR7670-7685   2-methylene-5-furanol + HO2 → trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy  300 - 2500   4.48E-16   3.36   1.38E04      2
  2013DAV/SAR7670-7685   HO2 + 5-Methyl-2-furanol → trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy  300 - 2500   1.75E-17   4.07   7.11E04      2
  2013DAV/SAR7670-7685   (Z)-3-oxopropenyl acetate + ·OH → cis-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy  300 - 2500   6.12E-25   8.36   1.22E05      2
  2013DAV/SAR7670-7685   (Z)-3-oxopropenyl acetate + ·OH → trans-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy  300 - 2500   1.53E-26   9.84   1.62E05      2
  2013DAV/SAR7670-7685   cis-2-methyl-5-hydroperoxy-2,5-dihydro-furan-2-yloxy → cis-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy  300 - 2500   4.60E10   0.49   5.77E04      1
  2013DAV/SAR7670-7685   cis-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yloxy → cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy  300 - 2500   1.45E11   0.26   -418      1
  2013DAV/SAR7670-7685   trans-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yloxy → trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy  300 - 2500   2.91E07   3.45   4.18E04      1
  2013DAV/SAR7670-7685   cis-2-methyl-5-hydroperoxy-4,5-dihydro-furan-5-yloxy → cis-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy  300 - 2500   1.64E11   0.45   2510      1
  2013DAV/SAR7670-7685   trans-2-methyl-5-hydroperoxy-4,5-dihydro-furan-5-yloxy → trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy  300 - 2500   1.15E10   1.05   1.88E04      1
  2013DAV/SAR7670-7685   cis-2-methyl-2-hydroperoxy-2,5-dihydro-furan-5-yloxy → cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy  300 - 2500   4.40E10   0.45   5.82E04      1
  2013DAV/SAR7670-7685   cis-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yloxy → cis-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy  300 - 2500   3.21E10   0.27   2510      1
  2013DAV/SAR7670-7685   trans-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yloxy → trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy  300 - 2500   2.52E09   1.19   3.10E04      1
  2013DAV/SAR7670-7685   HO2 + cis-4-Oxo-2-pentenal → cis-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy  300 - 2500   1.56E-19   3.54   1.84E04      2
  2013DAV/SAR7670-7685   HO2 + cis-4-Oxo-2-pentenal → cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy  300 - 2500   2.13E-19   3.48   1.09E04      2
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