Quick steps: • Click “Reaction Selector” to select a pre-defined reaction (or choose your own reactants/products and click "Balance") • Enter the initial composition (molar concentrations or partial pressures). • Enter a temperature (200K-5000K). • Optionally specify reaction rate parameters • Click “Run the Reaction” to simulate the reaction.
Temperature (T):         K

Pressure Factor (P):    X

Buffer/Compound:  
Formula Expansion:

Rate Model: R = k * [R1]X * [R2]Y * [R3]Z; k = A e-Ea/RT
X  Y  Z  k  A  Ea
Select Reactants/Products Search/select species using dropdown lists or choose a pre-defined reaction from Stoichiometric Coefficients
Initial Composition Units Exclude Pure Solids/Liquids from Reaction Quotient
Reactant #1 (R1)
Reactant #2 (R2)
Reactant #3 (R3)
Product #1 (P1)
Product #2 (P2)
Product #3 (P3)

                            



Equation:
+ + <--->   + +
Thermodynamics:  (@ T = 298.15  K)
Standard Enthalpy of Formation and Entropy fHo(T) (KJ/mol) So(T) (J/mol.K)
    
Reaction Thermodynamics & Equilibrium Value
Standard enthalpy change, ∆rHo(T)  KJ
Standard entropy change, ∆So(T)  KJ
Standard reaction free energy change, ∆rGo(T)  KJ
Reaction free energy change at initial composition, ∆rG(T)  KJ
Equilibrium constant, K
Temperature range for data K





















Data sources:

Simulated Final State:  (@ T = 298.15  K ; P = 1.0 X)
Reactants, Products Final Composition Pressure- adjusted Composition Units
Simulated Kinetics (composition over time): 
Time (seconds)R1R2R3P1P2P3
0.00001.00000E+0001.00000E+0000.00000E+0000.00000E+0000.00000E+0000.00000E+000
9.58382.22517E-0012.22517E-0010.00000E+0001.55497E+0000.00000E+0000.00000E+000
19.13331.59467E-0011.59467E-0010.00000E+0001.68107E+0000.00000E+0000.00000E+000
28.73641.30678E-0011.30678E-0010.00000E+0001.73864E+0000.00000E+0000.00000E+000
38.26621.13485E-0011.13485E-0010.00000E+0001.77303E+0000.00000E+0000.00000E+000
47.90751.01556E-0011.01556E-0010.00000E+0001.79689E+0000.00000E+0000.00000E+000
57.45949.28111E-0029.28111E-0020.00000E+0001.81438E+0000.00000E+0000.00000E+000
66.97908.60156E-0028.60156E-0020.00000E+0001.82797E+0000.00000E+0000.00000E+000
76.66018.04387E-0028.04387E-0020.00000E+0001.83912E+0000.00000E+0000.00000E+000
86.15547.59037E-0027.59037E-0020.00000E+0001.84819E+0000.00000E+0000.00000E+000
95.65787.20557E-0027.20557E-0020.00000E+0001.85589E+0000.00000E+0000.00000E+000

Reactant Half Life (seconds)

 


















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