Irreversible reaction

Benzotrichloride and benzoic acid to benzoyl chloride (ZnCl2)

C7H5Cl3+C7H6O22C7H5ClO+HCl

Direction
Irreversible
Processes
1
Stated as
Rate law
Heat of reaction
ΔH = -50,000 kJ/kmol (one process)
Element balance
Checked: balances
As the processes state itStoichiometry, conversions, heats of reaction and catalyst windows are taken from each process's files with their provenance. The build checks only that each process's equation balances in every element, from the process's own component formulas; it does not check the numbers. A process's design maturity applies to them.

Species

SpeciesNameCASRoleCoefficient
C7H5Cl3Benzotrichloride98-07-7reactant-1
C7H6O2Benzoic acid65-85-0reactant-1
C7H5ClOBenzoyl chloride98-88-4product2
HClHydrogen chloride7647-01-0product1

In the processes

  • Benzoyl chloride by semi-batch reaction of benzotrichloride with benzoic acid and batch vacuum distillation (2000 t/a)Concept · not reviewed

    BZCL · Benzotrichloride and benzoic acid to benzoyl chloride (ZnCl2)C7H5Cl3 + C7H6O2 → 2 C7H5ClO + HCl

    Stated as
    Rate law
    Phase
    liquid
    Element balance
    Balances in every element
    Heat of reaction
    ΔH = -50,000 kJ/kmol at 298.15 K, as written (assumed: ASSUMED (D-005): no open calorimetric value and no formation enthalpy of benzotrichloride (NIST WebBook) to derive one; HCl formed as gas at 413 K)
    Rate law
    basis: volume; driving: concentration; form: power_law; k: {"A":"1.04e5","Ea":60000}; orders: {"BA":1,"BTC":1}; temperature range: 393.15 – 433.15 (assumed: ASSUMED effective rate (D-005): no open kinetics found (2026-11-05); sized to the 2 h hold of US 4 276 231 A, Example 1; to be replaced by reaction calorimetry)

Sources

What the processes cite for this reaction, each source once: for the reaction itself, its conversion, its heat of reaction or its catalyst. As the processes write them; DOIs, US patent numbers and web addresses are linked.

  1. US 4 276 231 A (Bockmann, Lipper, Bruhne; Bayer AG, 1981), Example 1 and description: catalysts, 70-200 C, 1-20 mol% excess of the acid

    For the reaction · cited by Benzoyl chloride by semi-batch reaction of benzotrichloride with benzoic acid and batch vacuum distillation (2000 t/a)

  2. ASSUMED (D-005): no open calorimetric value and no formation enthalpy of benzotrichloride (NIST WebBook) to derive one; HCl formed as gas at 413 K

    For the heat of reaction · cited by Benzoyl chloride by semi-batch reaction of benzotrichloride with benzoic acid and batch vacuum distillation (2000 t/a)