Scribd
Upload
23 views4 pages

Calculation

The document discusses heat capacities and thermodynamic properties of chemical reactions. It provides equations to calculate the change in heat capacity (ΔCp) between products and reactants of a reaction. It also provides equations to calculate the enthalpy (ΔH°) and Gibbs free energy (ΔG°) of reaction at different temperatures based on standard enthalpies and heat capacities of the reactants and products. The equilibrium constant (K) of a reaction at different temperatures can be calculated from the ΔG° of reaction and the Van't Hoff equation.

Uploaded by

Yasemin Karadağ
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
23 views4 pages

Calculation

The document discusses heat capacities and thermodynamic properties of chemical reactions. It provides equations to calculate the change in heat capacity (ΔCp) between products and reactants of a reaction. It also provides equations to calculate the enthalpy (ΔH°) and Gibbs free energy (ΔG°) of reaction at different temperatures based on standard enthalpies and heat capacities of the reactants and products. The equilibrium constant (K) of a reaction at different temperatures can be calculated from the ΔG° of reaction and the Van't Hoff equation.

Uploaded by

Yasemin Karadağ
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
You are on page 1/ 4

Heat Capacites

Cp=A+bT+cT2+dT3

[Yaws, C.L., Chemical Properties Handbook: Physical, Thermodynamic, Environmental,


Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals,
McGraw-Hill, 1995.]

Component a (J/mol.K) b (J/mol.K) c (J/mol.K) d (J/mol.K)

C 8 H 10 0.182 5.1344x10-1 -2.02x10-4 -2.1615x10-8


(o-xylene)
C 8 H 4 O3 40.083 3.6084x10-2 9.5956x10-4 -1.234x10-6
(phthalic anhydride)
O 2(oxygene) 29.526 -8.8999x10-3 3.8083x10-5 3.2629x10-8

C 4 H 2 O3 -72.015 1.0423 -1.8716x10-3 1.6527x10-6


(maleic anhydride)
H 2 O(water) 33.933 -8.4186x10-3 2.9906x10-5 -1.7825x10-8

C O2 27.437 4.2315x10-2 -1.955x10-5 3.9968x10-9


(carbon dioxide)

∆ Cp ( molK
joule
)=∆ a+∆ bT + ∆ c T + ∆ d T 2 3

∆ Cp=∆ Cp products −∆ Cpreactants

∆ Cp ¿(∆ CpC H 8 4
O3 +3 x ∆ CpH O )−¿ +3 x ∆ CpO ¿
2 2

∆ a=∆ a products −∆ areactants

∆ a=( 40.083+3 x ( 33.933 ) )−¿ 53.122

∆ b=∆ b products −∆ b reactants


∆ b=( 3.6084 x 10 + 3 x (−8.4186 x 10 ) ) −¿
−2 −3

∆ b=−0.4759 12

∆ c=∆ c products −∆ c reactants

∆ c=¿ ( 9.5956 x 10−4 +3 x (−1.7825 x 10−8 ) ) −¿

∆ c=¿ 0.001137

∆ d=∆ d products −∆ d reactants

∆ d=¿ (−1.234 x 10−6+ 3 x ( 2.9906 x 10−5 ) ) −¿

∆ d=¿ -1.36x10-6

2 −6 3
∆ Cp=(53.122)+(−0.475912) T + ( 0.001137 ) T +(−1.36 x 10 )T was found.

Enthalpy and Gibbs Energy of Formation

Yaws, C.L., Chemical Properties Handbook: Physical, Thermodynamic, Environmental,


Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals,
McGraw-Hill, 1995.

o o
Component ∆ H f ,298 (kJ /mol) ∆ G f ,298 (kJ /mol)
C 8 H 10 ( o−xylene ) 19.0 kJ/mol 122.09 kJ/mol
C 8 H 4 O3 ( pthalic anhydride) -393.14 kJ/mol -329.00 kJ/mol
O2 (oxygene ) 0 0
C 4 H 2 O3 (maleic anhydride) -398.30 kJ/mol -355.00 kJ/mol
H 2 O(water ) -241.8 kJ/mol -228.60 kJ/mol
C O2 (carbon dioxide) -393.5 kJ/mol -394.4 kJ/mol

o o o
∆ H r ,298 =∆ H f , products −∆ H f , reactants

∆ H ro,298 =(∆ H of ,C H O + 3∗∆ H of , H O )−(∆ H of ,C H +3∗∆ H of ,O )


8 4 3 2 8 10 2
o
((
∆ H r ,298 = −393.14
kJ
mol ) (
+ 3∗ −241.8
kJ
mol
− 19.0
kJ
mol )) ((
+3∗0 ¿−1137.54
kJ
mol ) )
o o o
∆ Gr ,298 =∆ G f , products −∆G f , reactants

∆ Gro,298 =( ∆ Gof ,C H 8 4 O3 +3∗∆G of , H 2 O )−( ∆ Gof , C H


8 10
+3∗∆ Gof ,O )2

o
((
∆ Gr ,298 = −329.0
kJ
mol ) (
+ 3∗ −228.60
kJ
mol
− 122.09
kJ
mol )) ((
+3∗0 = -1136.89
kJ
mol ) )
1.2.1. Equilibrium Constant

Tref is 25°C = 298K


T
+ ∫ ∆ CpdT
o o
∆H r ,T =∆ H r ,298
298

2 −6 3
∆ Cp=(53.122)+(−0.475912) T + ( 0.001137 ) T +(−1.36 x 10 )T

(∫ ( )
T
kJ
53.122−0. 475912. T +0.001137. T −1.36 x 10 . T ) dT J /mol . K
o 2 −6 3
∆ H r ,T =−1137.54 +
mol 298

o 2 −4 3 −7 4 J
∆ H r ,T =−1137540+ 53.122T −0.237956 T +3.79 x 10 T −3.4 x 10 T
mol

o
−∆ Gr ,298
ln K 298 =
RT
J
−(−1136890 )
mol
ln K 298 = =458.8 7
( 8.314
J
mol . K
(298 K ) )
°
dlnK ∆ H r
= 2
Van’t Hoof Equation
dT RT
T o
1 ∆ H r ,T
ln K T =ln K 298 + ∫ dT
R 298 T 2
1
lnKT = lnK298 + 8.314 J x
mol . K
T

[ ∫ ¿ ¿ ¿]
298

ln K T =458.87 +53.122 ( ln |T|)−1.133 x 10 T +1.695 x 10 T −0.237956 T +1137540T


−7 3 −4 2 −1

You might also like