Irreversible reaction

Benzyl chloride and CO2 (net of the alcohol's chlorination by HCl and the water's phosgene hydrolysis)

C7H8O+COCl2C7H7Cl+CO2+HCl

Direction
Irreversible
Processes
1
Stated as
Rate law
Heat of reaction
ΔH = -114,163 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
C7H8OBenzyl alcohol100-51-6reactant-1
COCl2Phosgene75-44-5reactant-1
C7H7ClBenzyl chloride100-44-7product1
CO2Carbon dioxide124-38-9product1
HClHydrogen chloride7647-01-0product1

In the processes

  • Benzyl chloroformate by semi-batch phosgenation of benzyl alcohol at reduced pressure (1000 t/a, batch)Concept · not reviewed

    CLBN · Benzyl chloride and CO2 (net of the alcohol's chlorination by HCl and the water's phosgene hydrolysis)C7H8O + COCl2 → C7H7Cl + CO2 + HCl

    Stated as
    Rate law
    Phase
    liquid
    Element balance
    Balances in every element
    Heat of reaction
    ΔH = -114,163 kJ/kmol at 298.15 K, as written (assumed: dissolved basis (header, D-015): -138.417 kJ/mol from the formation enthalpies at 298.15 K with phosgene, CO2 and HCl as gas (-32.5 - 393.474 - 92.173 + 160.7 + 219.03), plus phosgene's heat of solution taken back (+24.8, ASSUMED) and 5 % of the HCl dissolved (0.05 x -10.91, ASSUMED): -114.163 kJ/mol)
    Rate law
    basis: volume; driving: concentration; form: power_law; k: {"A":225,"Ea":40000}; orders: {"BNOH":1,"COCL2":1}; temperature range: 268.15 – 298.15 (assumed: ASSUMED (D-005): set so that R101 makes about the 0.51 wt% benzyl chloride of US 6 696 590 B2 Ex. 3)

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 6 696 590 B2 Ex. 3 impurity (benzyl chloride)

    For the reaction · cited by Benzyl chloroformate by semi-batch phosgenation of benzyl alcohol at reduced pressure (1000 t/a, batch)

  2. dissolved basis (header, D-015): -138.417 kJ/mol from the formation enthalpies at 298.15 K with phosgene, CO2 and HCl as gas (-32.5 - 393.474 - 92.173 + 160.7 + 219.03), plus phosgene's heat of solution taken back (+24.8, ASSUMED) and 5 % of the HCl dissolved (0.05 x -10.91, ASSUMED): -114.163 kJ/mol

    For the heat of reaction · cited by Benzyl chloroformate by semi-batch phosgenation of benzyl alcohol at reduced pressure (1000 t/a, batch)