{
  "authors": [],
  "basis": {
    "capacity": "100 kt/a acetaldehyde, 99.9 wt% (ASSUMED)",
    "location": "generic (not chosen)",
    "operating_hours_per_year": 8000
  },
  "benchmarks": [],
  "chemistry": {
    "inputs": [
      {
        "chemical": "ethylene",
        "grade": null,
        "note": "feed:ETH: polymer-grade ethylene, 0.676 kg/kg acetaldehyde (boundary feed; e.g. a steam cracker such as ethylene-1)",
        "role": "feedstock"
      },
      {
        "chemical": "hydrogen-chloride",
        "grade": null,
        "note": "feed:HCLA: hydrochloric acid 30 wt% (catalyst make-up), counted by mass of the solution",
        "role": "feedstock"
      },
      {
        "chemical": "oxygen",
        "grade": null,
        "inventory_key": "feed:OXY",
        "note": "99.5 mol% O2 at 600 kPa(a), 410 kg/t (boundary feed; e.g. processes/asu-1)",
        "role": "feedstock"
      },
      {
        "chemical": "water",
        "grade": null,
        "inventory_key": "feed:DEMIN",
        "note": "Demineralised water: reactor make-up and extraction water, 1.27 t/t",
        "role": "feedstock"
      },
      {
        "chemical": "water",
        "grade": null,
        "inventory_key": "feed:PW",
        "note": "Process water to the acetaldehyde scrubber, 5.96 t/t",
        "role": "feedstock"
      }
    ],
    "outputs": [
      {
        "chemical": "acetaldehyde",
        "grade": null,
        "inventory_key": "product:PROD",
        "note": "Acetaldehyde 99.9 wt% to storage",
        "role": "main-product"
      },
      {
        "chemical": "wastewater",
        "grade": null,
        "inventory_key": "product:WW",
        "note": "Column bottoms with acetic acid, residual aldehydes and organic chlorine, 8.7 t/t, to biological treatment",
        "role": "waste"
      },
      {
        "chemical": "carbon-dioxide",
        "grade": null,
        "inventory_key": "product:PURGE",
        "note": "Cycle-gas purge (CO2, ethylene, argon, ethane, O2) to a thermal oxidiser outside the boundary",
        "role": "emission"
      }
    ],
    "utilities": [
      {
        "chemical": "electricity",
        "grade": null,
        "inventory_key": "feed:POWER",
        "note": "Cycle-gas compressor and pumps (ASSUMED electric drives), 42.8 kWh/t",
        "role": "utility"
      },
      {
        "chemical": "steam",
        "grade": null,
        "inventory_key": "feed:LPS",
        "note": "LP steam 450 kPa(a) injected live into the two columns, 1.31 t/t",
        "role": "utility"
      },
      {
        "chemical": "steam",
        "grade": null,
        "inventory_key": "feed:MPS",
        "note": "MP steam 1000 kPa(a) injected into the catalyst regenerator, 0.115 t/t",
        "role": "utility"
      },
      {
        "chemical": "cooling-water",
        "grade": null,
        "inventory_key": "product:CW",
        "note": "25/35 C (ASSUMED)",
        "role": "utility"
      }
    ]
  },
  "description": "One-stage (Hoechst-Wacker) process: ethylene and 99.5 % oxygen are fed to a bubble-column\nreactor with the aqueous palladium/copper chloride catalyst at about 130 C and 400 kPa(a). The\nheat of reaction evaporates water; a precondenser returns it, a cooler condenses an\nacetaldehyde-rich aqueous condensate and a water scrubber recovers the rest of the\nacetaldehyde. The scrubbed cycle gas is recompressed and recycled; a small purge limits CO2,\nargon and ethane. Crude acetaldehyde (about 12 wt%) passes an extractive light-ends column\n(CO2, chloroethane, chloromethane) and the acetaldehyde column, which gives 99.9 wt% product\noverhead, a side draw of crotonaldehyde and chlorinated aldehydes, and waste water with the\nacetic acid at the bottom. A catalyst side stream is regenerated with direct steam.\n\nAll values are concept estimates (scripts/acet_balance.py of the engineering files): the\nethylene fate follows the product distribution reported for the industrial process; water,\nsteam and waste-water rates are scaled from the 13 t/h example of US 4,237,073; conversion per\npass and the cycle-gas oxygen content are assumptions. See DESIGN.md for every assumption and\ngated step.\n",
  "design_basis": {
    "assumptions": [
      "Route: one-stage Wacker process, ethylene and oxygen reacting together in an aqueous PdCl2/CuCl2/HCl catalyst solution in a bubble-column reactor at about 403 K and 400 kPa(a) (Wikipedia 'Wacker process', citing Ullmann's; US 4,237,073: 125-135 C, 3-4.5 bar abs) (D-001, D-005).",
      "Ethylene fate per 100 mol fed: 95 acetaldehyde, 1.9 chlorinated aldehydes, 1.1 unconverted, 0.8 CO2, 0.7 acetic acid (Wikipedia, citing Ullmann's); our split of the remainder: crotonaldehyde 0.25, chloroethane 0.15, chloromethane 0.10; chlorinated aldehydes 1.6 plus 0.3 of acetaldehyde losses (D-004).",
      "ASSUMED ethylene conversion per pass 35 % and 8 mol% O2 in the cycle gas (kept below the limiting oxygen concentration), not sourced (D-004, D-007).",
      "Heat of reaction removed by evaporating water from the catalyst solution; the precondenser returns the water needed to close the reactor energy balance (D-005).",
      "ASSUMED gas cooling to 318 K with 30 % of the acetaldehyde condensed; water scrubber to 0.05 mol% acetaldehyde in the cycle gas; CO2 and ethylene dissolved in the crude by Henry's law (NIST WebBook), chloroethane and chloromethane fully absorbed (D-007).",
      "Distillation: an extractive light-ends column and an acetaldehyde column, both heated with live steam at the rates of US 4,237,073 scaled to 12.5 t/h; 0.2 % of the acetaldehyde lost to the light ends; waste water at the patent's 200 mg/kg organic chlorine and 360 mg/kg aldehyde; side draw 40 wt% heavy organics, 10 wt% acetaldehyde (D-008).",
      "The catalyst inventory (Pd, Cu) and its losses are not quantified (no open source found): an open item of the LCI (D-010).",
      "All flows and duties are concept estimates from scripts/acet_balance.py (D-006); accuracy not stated, roughly +/-30 % for duties."
    ],
    "source": "process/design-basis.yaml"
  },
  "engineering": {
    "description": "",
    "name": "Acetaldehyde (Wacker process)",
    "requires": "cheme-as-code>=0.8",
    "stage": "concept",
    "stages": [
      {
        "id": "concept",
        "title": "Concept and feasibility"
      },
      {
        "id": "basic",
        "title": "Basic engineering"
      },
      {
        "id": "detail",
        "title": "Detail engineering"
      }
    ],
    "tool": "plantcode"
  },
  "facets": {
    "feedstock_basis": [
      "fossil"
    ],
    "product_classes": [
      "chemicals"
    ],
    "region": "generic",
    "unit_operations": [
      "reaction",
      "compression",
      "absorption",
      "distillation",
      "heat-exchange"
    ]
  },
  "families": [
    "oxygenates"
  ],
  "gap_count": 4,
  "gates": null,
  "id": "acetaldehyde-1",
  "issues": {
    "closed_count": 0,
    "list_url": "https://github.com/ChemE-as-Code/process-library/issues?q=is%3Aissue%20label%3A%22process%3Aacetaldehyde-1%22",
    "new": {
      "action": "https://github.com/ChemE-as-Code/process-library/issues/new?template=1-action-item.yml&labels=process%3Aacetaldehyde-1&process=acetaldehyde-1",
      "change": "https://github.com/ChemE-as-Code/process-library/issues/new?template=4-design-change.yml&labels=process%3Aacetaldehyde-1&process=acetaldehyde-1",
      "hold": "https://github.com/ChemE-as-Code/process-library/issues/new?template=2-engineering-hold.yml&labels=process%3Aacetaldehyde-1&process=acetaldehyde-1",
      "process": "https://github.com/ChemE-as-Code/process-library/issues/new?template=6-process-development.yml&labels=process%3Aacetaldehyde-1&process=acetaldehyde-1",
      "tq": "https://github.com/ChemE-as-Code/process-library/issues/new?template=3-technical-query.yml&labels=process%3Aacetaldehyde-1&process=acetaldehyde-1",
      "tracker": "https://github.com/ChemE-as-Code/process-library/issues/new?template=7-process-tracker.yml&labels=process%3Aacetaldehyde-1&process=acetaldehyde-1"
    },
    "open": [],
    "open_by_gate": {},
    "open_count": 0,
    "private": false,
    "repository": "ChemE-as-Code/process-library"
  },
  "keywords": [
    "acetaldehyde",
    "Wacker process",
    "ethylene oxidation",
    "palladium chloride",
    "copper chloride",
    "homogeneous catalysis",
    "oxygen",
    "cycle gas",
    "absorption",
    "distillation"
  ],
  "lca": {
    "allocation": null,
    "backend": "factors",
    "boundary": "gate-to-gate",
    "categories": [
      {
        "id": "climate-change",
        "method": "GWP100",
        "title": "Climate change",
        "unit": "kg CO2-eq"
      }
    ],
    "data_sources": [],
    "factors_status": "none",
    "functional_unit": {
      "amount": 1,
      "chemical": "acetaldehyde",
      "grade": null,
      "label": "1 kg acetaldehyde",
      "product": "PROD",
      "product_name": "Acetaldehyde",
      "product_title": "Acetaldehyde 99.9 wt% to storage",
      "unit": "kg"
    },
    "goal": "Preliminary gate-to-gate life cycle inventory of acetaldehyde (99.9 wt%) by the one-stage Wacker oxidation of ethylene at the concept stage, for the process library: the foreground exchanges per kg of product with their provenance, and the list of backgrounds still to link. Not an impact result: every background is a gap.",
    "inventory": [
      {
        "direction": "input",
        "key": "feed:ETH",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.676488,
        "title": "Ethylene, polymer grade (boundary feed; e.g. a steam cracker)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:OXY",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.409633,
        "title": "Oxygen 99.5 mol% (boundary feed; e.g. from asu-1)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:HCLA",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0541616,
        "title": "Hydrochloric acid 30 wt% (catalyst make-up)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:DEMIN",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 1.26923,
        "title": "Demineralised water",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:PW",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 5.96154,
        "title": "Process water to the scrubber",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:MPS",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.115385,
        "title": "MP steam 1000 kPa(a), direct (catalyst regenerator)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:LPS",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 1.30769,
        "title": "LP steam 450 kPa(a), direct (live steam to the columns)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:POWER",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.042768,
        "title": "Electric power",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "product:PROD",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 1.0,
        "title": "Acetaldehyde 99.9 wt% to storage",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:PURGE",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 0.0198034,
        "title": "Cycle-gas purge to the thermal oxidiser",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:LIGHTS",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.016356,
        "title": "Light ends to the thermal oxidiser",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:HEAVY",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0712952,
        "title": "Crotonaldehyde and chlorinated aldehyde side draw to incineration",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:WW",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 8.68667,
        "title": "Waste water to biological treatment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:CW",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 2.59138,
        "title": "Cooling water return",
        "unit": "kWh"
      }
    ],
    "not_computed": [],
    "publishable": false,
    "result": {
      "classification": "partial",
      "gaps": 13,
      "label": "partial screening carbon footprint",
      "publication": "public"
    },
    "sources": [
      "lca/README.md",
      "lca/dataset.yaml",
      "lca/factors.yaml",
      "lca/gaps.csv",
      "lca/inventory.csv",
      "lca/lca.yaml",
      "lca/mappings.yaml",
      "lca/results.csv",
      "lca/results.md"
    ],
    "values_withheld": "stale-run-manifest",
    "withheld_reason": "stale-run-manifest"
  },
  "lci_gaps": [
    {
      "dataset": "acetaldehyde-one-stage-wacker-oxidation-of-ethylene-100-kt-a",
      "key": "feed:OXY",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "acetaldehyde-one-stage-wacker-oxidation-of-ethylene-100-kt-a",
      "key": "product:PURGE",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "acetaldehyde-one-stage-wacker-oxidation-of-ethylene-100-kt-a",
      "key": "product:LIGHTS",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "acetaldehyde-one-stage-wacker-oxidation-of-ethylene-100-kt-a",
      "key": "product:HEAVY",
      "link": "technosphere",
      "type": "output"
    }
  ],
  "maintainers": [
    {
      "name": "Artur Schweidtmann"
    }
  ],
  "maturity": "concept",
  "preliminary": true,
  "provenance": {
    "library_commit": "c3ab3488c602bc797fdc98feffd4578375150dd0",
    "previews": {
      "sheets": [
        "BFD",
        "PFD"
      ],
      "source_commit": "c3ab3488c602bc797fdc98feffd4578375150dd0",
      "tool": "cheme 1.6.0 (pyDEXPI 2.1.0)"
    },
    "previews_stale": false,
    "source_commit": "c3ab3488c602bc797fdc98feffd4578375150dd0"
  },
  "publication": {
    "license": "CC-BY-4.0",
    "status": "public"
  },
  "references": [
    {
      "doi": "10.1002/14356007.a01_031.pub2",
      "title": "Eckert, M. et al. Acetaldehyde. Ullmann's Encyclopedia of Industrial Chemistry (route lead; full text not read for this design, values taken via the Wikipedia summary)"
    },
    {
      "title": "Wikipedia contributors. Wacker process, section Industrial process (one-stage conditions, ethylene fate per 100 mol fed), accessed 2026-10-28",
      "url": "https://en.wikipedia.org/wiki/Wacker_process"
    },
    {
      "title": "US 4,237,073 (Hoechst AG, 1980) Process for the manufacture of acetaldehyde: reactor conditions, regenerator temperature, comparative example at 13 t/h (feeds, water, steam, waste water)",
      "url": "https://patents.google.com/patent/US4237073A/en"
    },
    {
      "title": "US 7,339,084 (2008) Method for the production of acetaldehyde from ethylene and oxygen: one-stage reaction temperature range 110-140 C",
      "url": "https://patents.google.com/patent/US7339084B2/en"
    },
    {
      "title": "US 5,557,014 (Catalytica, 1996) Catalytic system for olefin oxidation to carbonyl products: background on chlorinated by-products and corrosion in Wacker systems",
      "url": "https://patents.google.com/patent/US5557014A/en"
    },
    {
      "title": "NIST Chemistry WebBook, SRD 69: Henry's law constants of CO2 and ethylene in water",
      "url": "https://webbook.nist.gov/chemistry/"
    }
  ],
  "repository": {
    "access": "public",
    "path": "processes/acetaldehyde-1",
    "url": "https://github.com/ChemE-as-Code/process-library"
  },
  "representations": [
    {
      "bytes": 40714,
      "id": "BFD",
      "kind": "bfd",
      "preview": "artifacts/acetaldehyde-1/BFD.svg",
      "source": "process/BFD.xml",
      "status": "preview",
      "title": "Block flow diagram"
    },
    {
      "bytes": 198730,
      "id": "PFD",
      "kind": "pfd",
      "preview": "artifacts/acetaldehyde-1/PFD.svg",
      "source": "process/PFD.xml",
      "status": "preview",
      "title": "Process flow diagram"
    },
    {
      "id": "process-model",
      "kind": "process-model",
      "source": "process/flowsheet.yaml",
      "status": "viewer",
      "title": "Flowsheet and stream table"
    },
    {
      "id": "equipment-list",
      "kind": "equipment-list",
      "source": "equipment/equipment-list.yaml",
      "status": "viewer",
      "title": "Equipment list"
    },
    {
      "id": "lca",
      "kind": "lca",
      "source": "lca/lca.yaml",
      "status": "viewer",
      "title": "Life cycle assessment"
    }
  ],
  "summary": "Ethylene and oxygen react in an aqueous PdCl2/CuCl2 catalyst solution in a boiling bubble column; the cycle gas is cooled, scrubbed with water and recycled with a purge, and the crude acetaldehyde is purified in two live-steam columns. Ethylene and oxygen are boundary feeds. Concept stage.",
  "title": "Acetaldehyde by the one-stage Wacker oxidation of ethylene (100 kt/a)",
  "validation": {
    "notes": "Concept PFD with closed mass, component and element (reaction extent) balances in every block and step (cheme validate, cheme process streams). The reactor is a selectivity model calculated by cheme (per-pass conversion ASSUMED 35 %, selectivities from the reported ethylene fate); separator outlets, the cycle-gas loop and all duties are specified values of an independent script (scripts/acet_balance.py). Consumptions agree with the 1980 patent example (ethylene 677 vs 692 kg/t, oxygen 410 vs 408 kg/t, waste water 8.7 vs 8.7 m3/t). Energy closure is not evaluable in core. The preliminary gate-to-gate LCI in lca/ leaves every background unmapped (gaps). Not reviewed. Main products and feeds are listed under chemistry with their chemicals registry entries (issue #251).",
    "status": "unreviewed"
  },
  "viewer": {
    "commit": "c3ab3488c602bc797fdc98feffd4578375150dd0",
    "dirty": false,
    "sheets": [
      "process/BFD.xml",
      "process/PFD.xml"
    ],
    "skipped": [],
    "snapshot": "snapshots/acetaldehyde-1/",
    "stale": false,
    "tool": "cheme-as-code 1.6.0",
    "views": [
      "checks",
      "streams"
    ]
  }
}