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    Thermodynamic Calculations For Propene Hydrogenation

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    Sukaran Singh
    Thermodynamic calculations were performed to determine the equilibrium of the hydrogenation of propene to propane at 723K. Standard enthalpies, entropies, and heat capacities were obtained from literature sources for propene, propane, and hydrogen. The standard reaction enthalpy and entropy were calculated to be -129.8 kJ/mol and -138.6 J/mol-K respectively at 723K. The calculated equilibrium constant and conversion were 138.9 and 99% respectively for a feed of 1.8 mL/min propene and 100 mL/min hydrogen.

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    Thermodynamic Calculations For Propene Hydrogenation

    Uploaded by

    Sukaran Singh
    67 views3 pages
    Thermodynamic calculations were performed to determine the equilibrium of the hydrogenation of propene to propane at 723K. Standard enthalpies, entropies, and heat capacities were obtained from literature sources for propene, propane, and hydrogen. The standard reaction enthalpy and entropy were calculated to be -129.8 kJ/mol and -138.6 J/mol-K respectively at 723K. The calculated equilibrium constant and conversion were 138.9 and 99% respectively for a feed of 1.8 mL/min propene and 100 mL/min hydrogen.

    Original Description:

    Equilibrium Calculations of Propene Hydrogenation at 673 K

    Original Title

    PropeneHydrogenation

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    Thermodynamic calculations were performed to determine the equilibrium of the hydrogenation of propene to propane at 723K. Standard enthalpies, entropies, and heat capacities were obtained from literature sources for propene, propane, and hydrogen. The standard reaction enthalpy and entropy were calculated to be -129.8 kJ/mol and -138.6 J/mol-K respectively at 723K. The calculated equilibrium constant and conversion were 138.9 and 99% respectively for a feed of 1.8 mL/min propene and 100 mL/min hydrogen.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    67 views3 pages

    Thermodynamic Calculations For Propene Hydrogenation

    Uploaded by

    Sukaran Singh
    Thermodynamic calculations were performed to determine the equilibrium of the hydrogenation of propene to propane at 723K. Standard enthalpies, entropies, and heat capacities were obtained from literature sources for propene, propane, and hydrogen. The standard reaction enthalpy and entropy were calculated to be -129.8 kJ/mol and -138.6 J/mol-K respectively at 723K. The calculated equilibrium constant and conversion were 138.9 and 99% respectively for a feed of 1.8 mL/min propene and 100 mL/min hydrogen.

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    Thermodynamic calculations for Propene

    hydrogenation
    Sukaran Arora
    October 5, 2016

    Propene Data
    f HCo 3 H6 (g), 298.15 K
    o
    SC
    3 H6 (g), 298.15 K
    CP, C3 H6 (g)

    20.41
    267
    5
    8 10 T 2 + 0.2173 T
    + 6.6782

    kJ/mol
    J mol1 K1
    J mol1 K1

    o
    where f HCo 3 H6 (g), 298.15 K is the standard enthalpy of formation at 298.15 K, SC
    3 H6 (g), 298.15 K
    is the standard entropy of formation at 298.15 K, and CP, C3 H6 (g) is the heat capacity at constant
    pressure. The relation for temperature dependence of CP, C3 H6 (g) is obtained by fitting the data
    sourced from NIST for CP, C3 H6 (g) between 298.15 K and 800 K.
    o
    All the above values except SC
    (obtained from wiredchemist.com) are obtained from
    3 H6 (g), 298.15 K
    NIST database. Use the following relations for temperature dependence of f HCo 3 H6 (g) and SCo 3 H6 (g) .

    ZT
    f HCo 3 H6 (g), T(K) = f HCo 3 H6 (g), 298.15 K +

    CP, C3 H6 (g)
    298.15

    ZT
    o
    o
    SC
    = SC
    +
    3 H6 (g), T(K)
    3 H6 (g), 298.15 K

    CP, C3 H6 (g)
    dT
    T

    298.15

    At T = 723 K, we get the following values.


    f HCo 3 H6 (g), 723 K
    o
    SC
    3 H6 (g), 723 K

    61.0
    347.9

    kJ/mol
    J mol1 K1

    dT
    1000

    PROPENE DATA

    H2 Data
    o
    f HH
    2 (g), 298.15 K
    o
    SH
    2 (g), 298.15 K
    A
    B
    C
    D
    E
    F
    G
    H

    0
    130.68
    33.07
    -11.36
    11.43
    -2.77
    -0.16
    -9.99
    -172.71
    0

    kJ/mol
    J mol1 K1

    All the above values are obtained from NIST database. Using the same relations for temperature
    o
    o
    dependence of f HH
    and SH
    as above for C3 H6 , at T = 723 K or t = 0.723, we get the
    2 (g)
    2 (g)
    following values.
    o
    f HH
    2 (g), 723 K
    o
    SH2 (g), 673 K

    12.43
    156.56

    kJ/mol
    J mol1 K1

    C3 H8 Data
    f HCo 3 H8 (g), 298.15 K
    o
    SC
    3 H8 (g), 298.15 K
    CP, C3 H8 (g)

    -104.7
    270
    4
    1 10 T 2 + 0.2755 T
    + 0.577

    kJ/mol
    J mol1 K1
    J mol1 K1

    o
    where f HCo 3 H8 (g), 298.15 K is the standard enthalpy of formation at 298.15 K, SC
    3 H8 (g), 298.15 K
    is the standard entropy of formation at 298.15 K, and CP, C3 H8 (g) is the heat capacity at constant
    pressure. The relation for temperature dependence of CP, C3 H8 (g) is obtained by fitting the data
    sourced from NIST for CP, C3 H8 (g) between 298.15 K and 800 K.
    o
    All the above values except SC
    (obtained from wiredchemist.com) are obtained from
    3 H8 (g), 298.15 K
    NIST database. Use the following relations for temperature dependence of f HCo 3 H8 (g) and SCo 3 H8 (g) .

    ZT
    f HCo 3 H8 (g), T(K) = f HCo 3 H8 (g), 298.15 K +

    CP, C3 H8 (g)
    298.15

    ZT
    o
    o
    SC
    = SC
    +
    3 H8 (g), T(K)
    3 H8 (g), 298.15 K

    CP, C3 H8 (g)
    dT
    T

    298.15

    At T = 723 K, we get the following values.


    f HCo 3 H8 (g), 723 K
    o
    SC
    3 H8 (g), 723 K

    -56.4
    365.9
    2

    kJ/mol
    J mol1 K1

    dT
    1000

    PROPENE DATA

    C3 H6 + 2 H2 C3 H8
    o
    o
    o
    o
    Hrxn,
    723 K = f HC3 H8 (g), 723 K f HC3 H6 (g), 723 K 2 f HH2 (g), 723 K
    o
    o
    o
    o
    Srxn,
    723 K = SC3 H8 (g), 723 K SC3 H6 (g), 723 K 2 SH2 (g), 723 K

    Substituting values obtained for f H o and S o for C3 H8 , C3 H6 , and H2 , we get the following result.
    o
    Hrxn,
    723 K = 129.8 kJ/mol
    o
    Srxn, 723 K = 138.6 J mol1 K1

    Using the following relation to obtain Gorxn, T(K) .


    o
    o
    Gorxn, T(K) = Hrxn,
    T(K) T Srxn, T(K)

    Gorxn, 723 K = 129.8 723

    138.6
    1000

    Gorxn, 723 K = 29.7 kJ/mol


    Use the following relation to obtain equilibrium constant at 723 K :
    Go
    rxn/RT

    K = exp

    +29.71000/(8.314723)

    K = exp

    K = 138.9
    For obtaining the equilibrium conversion for a feed consisting of 100 mL/min of H2 with 1.8 mL/min
    of C3 H6 and 1.8 mL/min of Ar used as an internal standard, we write the following equations (at
    some conversion x).
    pC3 H6 = poC3 H6 (1 x).
    !
    poH2
    o
    pH2 = pC3 H6
    x = poC3 H6 (55.55 x).
    poC3 H6
    pC3 H8 = poC3 H6 x.
    K=

    (pC3 H8 /po )
    (pC3 H6 /po ) (pH2 /po )

    where po = 1 bar and poC3 H6 = 1.75 kPa.


    K=

    po
    poC3 H6

    x
    (1 x)(55.55 x)

    Solving the above equation gives


    x = xeq = 0.99 or 99%.

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