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
0.06039.44567E-0019.44567E-0010.00000E+0001.10866E-0010.00000E+0000.00000E+000
0.12048.97579E-0018.97579E-0010.00000E+0002.04842E-0010.00000E+0000.00000E+000
0.18028.57206E-0018.57206E-0010.00000E+0002.85588E-0010.00000E+0000.00000E+000
0.23988.21932E-0018.21932E-0010.00000E+0003.56137E-0010.00000E+0000.00000E+000
0.29977.90478E-0017.90478E-0010.00000E+0004.19044E-0010.00000E+0000.00000E+000
0.36117.61751E-0017.61751E-0010.00000E+0004.76499E-0010.00000E+0000.00000E+000
0.41997.37011E-0017.37011E-0010.00000E+0005.25978E-0010.00000E+0000.00000E+000
0.48067.13788E-0017.13788E-0010.00000E+0005.72423E-0010.00000E+0000.00000E+000
0.53926.93376E-0016.93376E-0010.00000E+0006.13248E-0010.00000E+0000.00000E+000
0.59906.74221E-0016.74221E-0010.00000E+0006.51558E-0010.00000E+0000.00000E+000

Reactant Half Life (seconds)

 


















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