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
8.08395.02679E-0015.35764E-0030.00000E+0004.97321E-0010.00000E+0000.00000E+000
16.16705.00046E-0019.27792E-0050.00000E+0004.99954E-0010.00000E+0000.00000E+000
24.25065.00001E-0011.62284E-0060.00000E+0004.99999E-0010.00000E+0000.00000E+000
32.33465.00000E-0012.83856E-0080.00000E+0005.00000E-0010.00000E+0000.00000E+000
40.41865.00000E-0014.96504E-0100.00000E+0005.00000E-0010.00000E+0000.00000E+000
48.49865.00000E-0018.70193E-0120.00000E+0005.00000E-0010.00000E+0000.00000E+000
56.58265.00000E-0011.52209E-0130.00000E+0005.00000E-0010.00000E+0000.00000E+000
64.66665.00000E-0012.66234E-0150.00000E+0005.00000E-0010.00000E+0000.00000E+000
72.75065.00000E-0014.65680E-0170.00000E+0005.00000E-0010.00000E+0000.00000E+000
80.83065.00000E-0018.16171E-0190.00000E+0005.00000E-0010.00000E+0000.00000E+000

Reactant Half Life (seconds)

 


















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