Therm95

Therm95 - Data calculations: Heat of enthalpy CH3CH2Cl: -10...

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Therm95 Amy Corcoran Submitted: May 9, 2011
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Abstract: The objective of this experiment was to determine the optimal temperature in which to run an elimination reaction in a laboratory setting. The elimination reaction assigned is as follows: CH3CH2Cl = HCl + CH2=CH2 The optimal temperature in which to run the reaction will be determined by analyzing the data calculated in the Therm Group Additivity program. This program uses the group additivity information from each molecule present in the reaction to calculate ΔG, the change in free energy in the system; ΔU, the change in internal energy; ΔH, the change in enthalpy; ΔS, the change in entropy; Kc, the equilibrium constant expressed in terms of concentration. Kp, the equilibrium constant in terms of pressure, can be calculated by using the following formulas: ΔGrxn = ΔHrxn – TΔSrxn Kp=e^(-ΔGrxn/RT) Groups: 1. C/C/H3 2. C/C/Cl/H2 3. Cl/H 4. 2 Cd/H2
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Unformatted text preview: Data calculations: Heat of enthalpy CH3CH2Cl: -10 + unknown = unknown2 Cl/H: unknown CH2=CH2: 2 x 6.27= 12.54 (All Therm data is located in the APPENDIX) Species CH3CH2Cl Units: KCAL Groups: 2 1. C/C/H3 2. C/C/Cl/H2 Rotors: 2 Symmetry: 2 (Repeat for each group) Conclusion: The values for G, U, H, S, and Kc were calculated using the Therms Group Additvity program. Using the data gathered from therm, the values of Kp were calculated. As the temperature increased, G decreased. The H decreased and S increased as the temperature increased, but then decreased after the temperature exceeded 600K. The optimal temperature to run the reaction would be 400K. This temperature provides the biggest change in enthalpy and entropy, while the amount of free energy in the system is still a normal level. After 500K the amount of free energy released increases drastically. APPENDIX...
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Therm95 - Data calculations: Heat of enthalpy CH3CH2Cl: -10...

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