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Accessibility information
Author(s):   Pfaendtner, J.;Yu, X.R.;Broadbelt, L.J.
Title:   Quantum chemical investigation of low-temperature intramolecular hydrogen transfer reactions of hydrocarbons
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   10863 - 10871
Year:   2006
Reference type:   Journal article
Squib:   2006PFA/YU10863-10871

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
  2006PFA/YU10863-10871   (CH3)2CHO2(CH3)2CO + ·OH  300 - 1000   3.98E12       1.74E05      1
  2006PFA/YU10863-10871   (CH3)2CHC(OO)(CH3)2 → (CH3)2C(·)C(OOH)(CH3)2  300 - 1000   3.16E11       1.17E05      1
  2006PFA/YU10863-10871   C(CH3)2(OO·)CH2CH(CH3)2 → C(CH3)2(OOH)CH2C(·)(CH3)2  300 - 1000   3.98E10       7.82E04      1
  2006PFA/YU10863-10871   C(CH3)2(OO·)CH2CH2CH(CH3)2 → C(CH3)2(OOH)CH2CH2C(·)(CH3)2  300 - 1000   2.00E09       7.53E04      1
  2006PFA/YU10863-10871   C(CH3)2(O2·)CH2CH(CH3)2 → C(CH3)2(O2H)CH2C(·)(CH3)2  300 - 1000   3.98E10       7.82E04      1
  2006PFA/YU10863-10871   C(CH3)2(O2H)CH2C(·)(CH3)2 → C(CH3)2(O2·)CH2CH(CH3)2  300 - 1000   5.01E09       2.13E04      1
  2006PFA/YU10863-10871   n-C3H7CH(CH3)O2 → CH3C(OOH)HCH2C(·)HCH3  300 - 1000   6.31E10       8.91E04      1
  2006PFA/YU10863-10871   CH3C(OOH)HCH2C(·)HCH3 → n-C3H7CH(CH3)O2  300 - 1000   5.01E10       2.43E04      1
  2006PFA/YU10863-10871   (CH3)2CHCH2C(OO·)(CH3)CH2CH(CH3)2 → (CH3)2C(·)CH2C(OOH)(CH3)CH2CH(CH3)2  300 - 1000   2.00E11       7.03E04      1
  2006PFA/YU10863-10871   (CH3)2C(·)CH2C(OOH)(CH3)CH2CH(CH3)2 → (CH3)2CHCH2C(OO·)(CH3)CH2CH(CH3)2  300 - 1000   1.26E11       2.55E04      1
  2006PFA/YU10863-10871   (CH3)CH(OO·)CH2CH(CH3)2 → (CH3)CH(OOH)CH2C(·)(CH3)2  300 - 1000   3.98E10       9.04E04      1
  2006PFA/YU10863-10871   (CH3)CH(OOH)CH2C(·)(CH3)2 → (CH3)CH(OO·)CH2CH(CH3)2  300 - 1000   7.94E10       3.35E04      1
  2006PFA/YU10863-10871   C2H5CH(CH3)O2 → (CH3)CH(OOH)CH2CH2·  300 - 1000   1.58E11       1.10E05      1
  2006PFA/YU10863-10871   (CH3)CH(OOH)CH2CH2· → C2H5CH(CH3)O2  300 - 1000   3.98E11       2.97E04      1
  2006PFA/YU10863-10871   (CH3)CH(OO·)COCH3 → (CH3)CH(OOH)COCH2·  300 - 1000   1.26E11       1.10E05      1
  2006PFA/YU10863-10871   (CH3)CH(OOH)COCH2· → (CH3)CH(OO·)COCH3  300 - 1000   3.16E12       6.40E04      1
  2006PFA/YU10863-10871   CH3CH(OO·)COCH2CH3 → CH3CH(OOH)COCH(·)CH3  300 - 1000   3.98E11       8.91E04      1
  2006PFA/YU10863-10871   CH3CH(OO·)COCH2CH3 → CH3CH(OOH)COCH(·)CH3  300 - 1000   5.01E11       8.70E04      1
  2006PFA/YU10863-10871   CH3CH(OOH)COCH(·)CH3 → CH3CH(OO·)COCH2CH3  300 - 1000   1.00E12       7.36E04      1
  2006PFA/YU10863-10871   CH3CH(OOH)COCH(·)CH3 → CH3CH(OO·)COCH2CH3  300 - 1000   1.00E11       7.45E04      1
  2006PFA/YU10863-10871   CH3CH(OO·)COCH(CH3)2 → CH3CH(OOH)COC(·)(CH3)2  300 - 1000   2.51E10       7.99E04      1
  2006PFA/YU10863-10871   CH3CH(OOH)COC(·)(CH3)2 → CH3CH(OO·)COCH(CH3)2  300 - 1000   1.26E10       7.28E04      1

Search returned 22 records.