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©NIST, 2013
Accessibility information
Author(s):   Altarawneh, M.; Dlugogorski, B. Z.; Kennedy, E. M.; Mackie, J. C.
Title:   Theoretical investigation into the low-temperature oxidation of ethylbenzene
Journal:   Proc. Combust. Inst.
Volume:   34
Page(s):   315 - 323
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013ALT/DLU315-323

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
  2013ALT/DLU315-323   1-phenylethyl + O2 → 1-phenylethyl peroxy radical  300 - 2000   2.07E-13   2.29   -5820      2
  2013ALT/DLU315-323   O2 + 2-phenylethyl → 2-phenylethyl peroxy radical  300 - 2000   1.98E-13   2.48   -4989      2
  2013ALT/DLU315-323   1-phenylethyl + O2Styrene + HO2  300 - 2000   5.11E-12       7.57E04      2
  2013ALT/DLU315-323   O2 + 2-phenylethyl → Styrene + HO2  300 - 2000   2.88E-12       6.40E04      2
  2013ALT/DLU315-323   1-phenylethyl peroxy radical → 1-phenylethyl + O2  300 - 2000   2.64E13   0.36   9.98E04      1
  2013ALT/DLU315-323   1-phenylethyl peroxy radical → 6-(0,1-dioxyranyl ethyl)-cyclohexa-2,4-dien-1-yl radical  300 - 2000   1.14E12   0.33   1.24E05      1
  2013ALT/DLU315-323   1-phenylethyl peroxy radical → 2-hydroperoxy-2-phenylethyl  300 - 2000   1.14E12   0.79   1.44E05      1
  2013ALT/DLU315-323   1-phenylethyl peroxy radical → 1-Phenylethanone + ·OH  300 - 2000   3.65E12   0.70   1.60E05      1
  2013ALT/DLU315-323   1-phenylethyl peroxy radical → Benzaldehyde + CH3  300 - 2000   4.90E12   0.59   2.89E05      1
  2013ALT/DLU315-323   1-phenylethyl peroxy radical → 2-(1-hydroperoxyethyl)-phenyl  300 - 2000   5.71E11   0.71   1.32E05      1
  2013ALT/DLU315-323   1-phenylethyl peroxy radical → C6H5CH(O·)CH3 +   300 - 2000   1.40E14   0.48   2.62E05      1
  2013ALT/DLU315-323   1-phenylethyl peroxy radical → Styrene + HO2  300 - 2000   7.59E12   0.76   1.14E05      1
  2013ALT/DLU315-323   6-(0,1-dioxyranyl ethyl)-cyclohexa-2,4-dien-1-yl radical → C6H5O + CH3CO  300 - 2000   1.81E13   0.27   1.02E05      1
  2013ALT/DLU315-323   2-hydroperoxy-2-phenylethyl → Styrene + HO2  300 - 2000   9.40E12   0.07   5.90E04      1
  2013ALT/DLU315-323   2-hydroperoxy-2-phenylethyl → Phenyloxirane + ·OH  300 - 2000   1.15E13   0.11   4.74E04      1
  2013ALT/DLU315-323   2-(1-hydroperoxyethyl)-phenyl → 1-(2-hydroxy-phenyl)-ethoxy radical  300 - 2000   1.11E12   0.33   9.15E04      1
  2013ALT/DLU315-323   2-(1-hydroperoxyethyl)-phenyl → 4-methyl-2-benzooxetane + ·OH  300 - 2000   5.96E12   0.37   7.73E04      1
  2013ALT/DLU315-323   C6H5CH(O·)CH3Benzaldehyde + ·CH3  300 - 2000   3.17E13   0.53   4.82E04      1
  2013ALT/DLU315-323   C6H5CH(O·)CH3 → C6H5CH(OH)CH2·  300 - 2000   1.58E15       1.21E05      1
  2013ALT/DLU315-323   C6H5CH(OH)CH2· → Styrene + ·OH  300 - 2000   2.39E13   0.27   1.02E05      1
  2013ALT/DLU315-323   2-phenylethyl peroxy radical → O2 + 2-phenylethyl  300 - 2000   4.24E15   0.86   1.46E05      1
  2013ALT/DLU315-323   2-phenylethyl peroxy radical → C6H5CH(·)CH2OOH  300 - 2000   3.48E11   0.70   1.20E05      1
  2013ALT/DLU315-323   C6H5CH(·)CH2OOH → Phenyloxirane + ·OH  300 - 2000   4.84E12   0.81   1.70E05      1
  2013ALT/DLU315-323   2-phenylethyl peroxy radical → Styrene + HO2  300 - 2000   1.34E12   0.86   1.16E05      1
  2013ALT/DLU315-323   C6H5CH(·)CH2OOH → Styrene + HO2  300 - 2000   7.50E13   0.24   3.26E05      1
  2013ALT/DLU315-323   2-phenylethyl peroxy radical → Phenylethanal + ·OH  300 - 2000   4.84E12   0.81   1.70E05      1
  2013ALT/DLU315-323   PhenylethanalBenzyl + HCO  300 - 2000   3.08E12   0.65   4.60E05      1
  2013ALT/DLU315-323   PhenylethanalToluene + CO  300 - 2000   3.87E13   0.88   3.25E05      1

Search returned 28 records.