{
  "authors": [],
  "basis": {
    "capacity": "1000 t/a distilled PBr3: 703.6 batches/a of 1421.23 kg in 7920 h on a dedicated train (126.26 kg/h year average), ASSUMED (DESIGN.md D-002, D-003, D-013)",
    "location": "generic fine-chemicals site with a bromine supply (not chosen)",
    "operating_hours_per_year": 7920
  },
  "benchmarks": [
    {
      "dataset": "phosphorus-tribromide-by-semi-batch-bromination-of-white-phosphorus-in-a-pbr3-heel-1000-t-a",
      "expression": "feed:BR2 / product:PBR3",
      "family": "inorganic-chemicals",
      "kpi": "pbr3-specific-bromine",
      "no_open_reference": "No open source with a plant's or a pilot's bromine use per kg PBr3 found independent of the dataset (searched 2026-11-05: Google Patents DE 1 281 414 B / US 3 409 401 A read, the dataset's own basis; web search for PBr3 production consumption and yields, which gave only laboratory preparations and encyclopaedia summaries without plant figures). Only the stoichiometric floor, 0.886 kg/kg, is known.",
      "problem": "1 to kg/kg needs core's foundation.units (pip install 'cheme-as-code[units]')",
      "reference": null,
      "status": "unchecked",
      "title": "Bromine consumption per kg of phosphorus tribromide",
      "unit": "kg/kg",
      "value": null
    },
    {
      "dataset": "phosphorus-tribromide-by-semi-batch-bromination-of-white-phosphorus-in-a-pbr3-heel-1000-t-a",
      "expression": "product:RES / product:PBR3",
      "family": "inorganic-chemicals",
      "kpi": "pbr3-specific-residue",
      "no_open_reference": "No open source with the residue of PBr3 distillation found (searched 2026-11-05 as for pbr3-specific-bromine); US 3 409 401 names the red-phosphorus addition before the vacuum distillation but no residue amount.",
      "problem": "1 to kg/kg needs core's foundation.units (pip install 'cheme-as-code[units]')",
      "reference": null,
      "status": "unchecked",
      "title": "Still residue to incineration per kg of phosphorus tribromide",
      "unit": "kg/kg",
      "value": null
    }
  ],
  "chemistry": {
    "inputs": [
      {
        "chemical": "phosphorus",
        "grade": null,
        "inventory_key": "feed:P4",
        "note": "Molten white phosphorus (P4) from a thermal phosphorus furnace outside the boundary, 0.120 kg/kg PBr3",
        "role": "feedstock"
      },
      {
        "chemical": "bromine",
        "grade": null,
        "inventory_key": "feed:BR2",
        "note": "Dry liquid bromine (bromine-1), 0.936 kg/kg PBr3, 0.4 % above the stoichiometric need",
        "role": "feedstock"
      },
      {
        "chemical": "phosphorus",
        "grade": null,
        "inventory_key": "feed:REDP",
        "note": "Red phosphorus for the crude's free bromine, 1.2 g/kg PBr3",
        "role": "feedstock"
      },
      {
        "chemical": "nitrogen",
        "grade": null,
        "inventory_key": "consumable:nitrogen",
        "note": "Nitrogen (asu-1) for inerting and breaking the still's vacuum, 7.5 kg per batch, 5.3 g/kg PBr3 (ASSUMED)",
        "role": "feedstock"
      }
    ],
    "outputs": [
      {
        "chemical": "phosphorus-tribromide",
        "grade": null,
        "inventory_key": "product:PBR3",
        "note": "Distilled PBr3 to storage under nitrogen",
        "role": "main-product"
      }
    ],
    "utilities": [
      {
        "chemical": "electricity",
        "grade": null,
        "inventory_key": "feed:POWER",
        "note": "0.040 kWh/kg PBr3: agitators of R-101 and the still, vacuum pump (ASSUMED)",
        "role": "utility"
      },
      {
        "chemical": "steam",
        "grade": null,
        "inventory_key": "feed:LPS",
        "note": "0.063 kWh/kg PBr3 of LP steam 350 kPa(a) to the still's reboiler",
        "role": "utility"
      },
      {
        "chemical": "cooling-water",
        "grade": null,
        "inventory_key": "product:CW",
        "note": "0.260 kWh/kg PBr3: the heat of bromination (via a tempered-water loop at 333 K) and the still's condenser, 25/35 C (ASSUMED)",
        "role": "utility"
      }
    ]
  },
  "description": "White phosphorus, held molten at 333 K, and dry liquid bromine are dosed together into a heel\nof crude PBr3 (3 kg per kg of phosphorus) at 398 K under nitrogen, with 0.4 % more bromine than\nP4 + 6 Br2 -> 4 PBr3 needs: the route of DE 1 281 414 / US 3 409 401, whose small bromine\nexcess keeps free phosphorus out of the product, while the reaction temperature above 100 C\navoids the solid PBr5 that the older low-temperature practice suppressed with excess phosphorus.\nThe heel is kept in the brominator for the next batch; the rest of the crude goes to a batch\nstill, where red phosphorus (1 kg per 100 kg of white phosphorus) takes up the free bromine, and\nPBr3 is distilled at 4 kPa(a). The overall yield is the patent example's 95.0 % on phosphorus;\nthe residue (PBr3, red and white phosphorus, 58 g/kg) goes to hazardous-waste incineration. Per\nkg of PBr3: bromine 0.936 kg, white phosphorus 0.120 kg.\n\nThe batch is modelled with cheme-as-code's semi-batch reactor (reactor: semibatch, core ADR\n0050) and batch recipe (process/recipe.yaml, core ADRs 0051 and 0052): the reaction releases\n185 kJ per mol of PBr3, so the dosing time is set by the brominator's jacket at the small heel\n(10 h for a 1 m3 enamelled vessel), the brominator is the bottleneck (cycle 11.3 h, 704\nbatches a year), and the flowsheet's flows are the recipe's year averages. The kinetics are\nASSUMED (no open data): a fast reaction keeps the accumulated bromine at 0.6 % and the\ncooling-failure temperature within 2 K of the process temperature, against an adiabatic rise\nof the whole batch of about 1000 K and the boiling point of PBr3, 446 K; a 1000 times slower\nreaction would exceed it. The vacuum distillation is a specified split until core has a batch\ndistillation (core#165). See DESIGN.md for every assumption.\n",
  "design_basis": {
    "assumptions": [
      "Route: molten white phosphorus and bromine dosed together into a PBr3 heel at 120-130 C with a 0.05-0.5 % bromine excess, red phosphorus added to the crude before a vacuum distillation (DE 1 281 414 / US 3 409 401, D-001).",
      "From the patent's example (D-004, D-007, D-008): heel 3 kg per kg of phosphorus, bromine excess 0.4 %, red phosphorus 1 kg per 100 kg of phosphorus, overall yield 95.0 % on phosphorus.",
      "ASSUMED fast effective rate law, first order in bromine and in white phosphorus (D-005): no open kinetics; the low accumulation follows from it.",
      "Heat of reaction from the CRC liquid formation enthalpy of PBr3, -185.1 kJ/mol PBr3 (D-005).",
      "ASSUMED jacket: U 300 W/(m2 K), tempered water at 333 K; the dosing time (10 h) is set by it (D-010).",
      "All flows are year averages of the recipe (D-003); duties and power concept estimates (scripts/balance.py, D-006, D-009); accuracy +/-30 % not demonstrated."
    ],
    "source": "process/design-basis.yaml"
  },
  "engineering": {
    "description": "Phosphorus tribromide by semi-batch bromination of white phosphorus in a PBr3 heel, red-phosphorus treatment and vacuum distillation, a batch plant, concept stage (issue ChemE-as-Code/process-library#134)",
    "name": "Phosphorus tribromide",
    "requires": "cheme-as-code>=1.7",
    "stage": "concept",
    "stages": [
      {
        "id": "concept",
        "title": "Concept and feasibility"
      },
      {
        "id": "basic",
        "title": "Basic engineering"
      },
      {
        "id": "detail",
        "title": "Detail engineering"
      }
    ],
    "tool": "plantcode"
  },
  "facets": {
    "feedstock_basis": [
      "mineral",
      "fossil",
      "electricity"
    ],
    "product_classes": [
      "chemicals"
    ],
    "region": "generic",
    "unit_operations": [
      "reaction",
      "distillation"
    ]
  },
  "families": [
    "inorganic-chemicals"
  ],
  "gap_count": 3,
  "gates": null,
  "id": "phosphorus-tribromide-1",
  "issues": {
    "closed_count": 0,
    "list_url": "https://github.com/ChemE-as-Code/process-library/issues?q=is%3Aissue%20label%3A%22process%3Aphosphorus-tribromide-1%22",
    "new": {
      "action": "https://github.com/ChemE-as-Code/process-library/issues/new?template=1-action-item.yml&labels=process%3Aphosphorus-tribromide-1&process=phosphorus-tribromide-1",
      "change": "https://github.com/ChemE-as-Code/process-library/issues/new?template=4-design-change.yml&labels=process%3Aphosphorus-tribromide-1&process=phosphorus-tribromide-1",
      "hold": "https://github.com/ChemE-as-Code/process-library/issues/new?template=2-engineering-hold.yml&labels=process%3Aphosphorus-tribromide-1&process=phosphorus-tribromide-1",
      "process": "https://github.com/ChemE-as-Code/process-library/issues/new?template=6-process-development.yml&labels=process%3Aphosphorus-tribromide-1&process=phosphorus-tribromide-1",
      "tq": "https://github.com/ChemE-as-Code/process-library/issues/new?template=3-technical-query.yml&labels=process%3Aphosphorus-tribromide-1&process=phosphorus-tribromide-1",
      "tracker": "https://github.com/ChemE-as-Code/process-library/issues/new?template=7-process-tracker.yml&labels=process%3Aphosphorus-tribromide-1&process=phosphorus-tribromide-1"
    },
    "open": [],
    "open_by_gate": {},
    "open_count": 0,
    "private": false,
    "repository": "ChemE-as-Code/process-library"
  },
  "keywords": [
    "phosphorus tribromide",
    "PBr3",
    "white phosphorus",
    "red phosphorus",
    "bromine",
    "bromination",
    "semi-batch",
    "batch",
    "dosing",
    "heel",
    "vacuum distillation",
    "brominating agent",
    "thermal screening"
  ],
  "lca": {
    "allocation": null,
    "backend": "factors",
    "boundary": "cradle-to-gate",
    "categories": [
      {
        "id": "climate-change",
        "method": "GWP100",
        "title": "Climate change",
        "unit": "kg CO2-eq"
      }
    ],
    "contributions": [],
    "data_sources": [],
    "factors_status": "none",
    "functional_unit": {
      "amount": 1,
      "chemical": "phosphorus-tribromide",
      "grade": null,
      "label": "1 kg phosphorus tribromide",
      "product": "PBR3",
      "product_name": "Phosphorus tribromide",
      "product_title": "Distilled phosphorus tribromide to storage",
      "unit": "kg"
    },
    "goal": "Preliminary gate-to-gate life cycle inventory of phosphorus tribromide made by the semi-batch bromination of molten white phosphorus in a PBr3 heel, red-phosphorus treatment and vacuum distillation at the concept stage: which raw materials, utilities and wastes the batch plant exchanges per kg of distilled PBr3, as the foreground for a later cradle-to-gate study. No impact results: most backgrounds are not mapped yet (D-012).",
    "inventory": [
      {
        "direction": "input",
        "key": "feed:P4",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.120481,
        "title": "Molten white phosphorus (merchant)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:BR2",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.936152,
        "title": "Liquid bromine (bromine-1)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:REDP",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.00120463,
        "title": "Red phosphorus (merchant)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:POWER",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0396,
        "title": "Electric power",
        "unit": "kWh"
      },
      {
        "direction": "input",
        "key": "feed:LPS",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0625949,
        "title": "LP steam 350 kPa(a) (still reboiler)",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "product:PBR3",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 1.0,
        "title": "Distilled phosphorus tribromide to storage",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:RES",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0578382,
        "title": "Still residue to hazardous-waste incineration",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:CW",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.260426,
        "title": "Cooling water return (via R-101's tempered-water loop and the still condenser)",
        "unit": "kWh"
      },
      {
        "direction": "input",
        "key": "consumable:nitrogen",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.00527712,
        "title": "Nitrogen for inerting R-101 and C-101 and breaking the still's vacuum",
        "unit": "kg"
      }
    ],
    "no_total": {
      "baseline": {
        "climate-change": {
          "gaps": 8,
          "reason": "every-contribution-a-gap"
        }
      }
    },
    "not_computed": [
      "climate-change"
    ],
    "pcf": [],
    "publishable": true,
    "result": {
      "classification": "partial",
      "gaps": 8,
      "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"
    ],
    "totals": {
      "baseline": {}
    },
    "withheld_reason": null
  },
  "lci_gaps": [
    {
      "dataset": "phosphorus-tribromide-by-semi-batch-bromination-of-white-phosphorus-in-a-pbr3-heel-1000-t-a",
      "key": "feed:P4",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "phosphorus-tribromide-by-semi-batch-bromination-of-white-phosphorus-in-a-pbr3-heel-1000-t-a",
      "key": "feed:REDP",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "phosphorus-tribromide-by-semi-batch-bromination-of-white-phosphorus-in-a-pbr3-heel-1000-t-a",
      "key": "product:RES",
      "link": "technosphere",
      "type": "output"
    }
  ],
  "maintainers": [
    {
      "name": "Artur Schweidtmann"
    }
  ],
  "maturity": "concept",
  "preliminary": true,
  "provenance": {
    "library_commit": "a3c52e472f42fbc8cdacfeacf5ef28703c004174",
    "previews": {
      "sheets": [
        "BFD",
        "PFD"
      ],
      "source_commit": "a3c52e472f42fbc8cdacfeacf5ef28703c004174",
      "tool": "cheme 1.6.0 (pyDEXPI 2.1.0)"
    },
    "previews_stale": false,
    "source_commit": "a3c52e472f42fbc8cdacfeacf5ef28703c004174"
  },
  "publication": {
    "license": "CC-BY-4.0",
    "status": "public"
  },
  "references": [
    {
      "title": "Jenkner, H.; Rabe, O. (Chemische Fabrik Kalk, 1968) US 3 409 401 A, Method of producing phosphorus tribromide (family DE 1 281 414 B, GB 1 113 288 A; priority 1966-01-19) (description, claims 1-5 and the example: heel, bromine excess, 120-130 C, red-phosphorus treatment, vacuum distillation, yield)",
      "url": "https://patents.google.com/patent/US3409401A/en"
    },
    {
      "title": "PubChem CID 24614, Phosphorus tribromide (identity)",
      "url": "https://pubchem.ncbi.nlm.nih.gov/compound/24614"
    },
    {
      "doi": "10.1002/9783527621606",
      "title": "Stoessel, F. (2008) Thermal Safety of Chemical Processes, Wiley-VCH (accumulation and MTSR of a semi-batch; method reference, not data)"
    }
  ],
  "repository": {
    "access": "public",
    "path": "processes/phosphorus-tribromide-1",
    "url": "https://github.com/ChemE-as-Code/process-library"
  },
  "representations": [
    {
      "bytes": 22465,
      "id": "BFD",
      "kind": "bfd",
      "preview": "artifacts/phosphorus-tribromide-1/BFD.svg",
      "source": "process/BFD.xml",
      "status": "preview",
      "title": "Block flow diagram"
    },
    {
      "bytes": 58797,
      "id": "PFD",
      "kind": "pfd",
      "preview": "artifacts/phosphorus-tribromide-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": "simulation",
      "kind": "simulation",
      "source": "process/simulation.yaml",
      "status": "viewer",
      "title": "Process simulation"
    },
    {
      "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": "A batch plant: molten white phosphorus and bromine (bromine-1) are dosed together into a PBr3 heel at 125 C; the crude takes up its free bromine on red phosphorus and is distilled under vacuum. Concept stage, 1421 kg per batch every 11.3 h on a dedicated train, thermal screening, preliminary gate-to-gate LCI.",
  "title": "Phosphorus tribromide by semi-batch bromination of white phosphorus in a PBr3 heel (1000 t/a)",
  "validation": {
    "notes": "Concept batch PFD with closed mass, component and element balances (cheme validate, cheme process streams: 2 blocks and 4 steps within tolerance). The semi-batch R101 (from its ASSUMED rate law), the heel split and the red-phosphorus treatment are calculated by cheme process propagate; the heel recycle is given as an assumed tear stream and the still as a specified split by scripts/balance.py, which repeats the whole balance and gives every duty (no property package of core covers PBr3 with bromine and phosphorus, and core has no batch distillation, core#165). The recipe's year-average rate of the product agrees with the flowsheet (no cheme.recipe-basis finding); the recipe sizes R-101 (1 m3) and its jacket check passes at the 10 h dosing. Thermal screening (cheme process reactor-hazards): dT_ad 997 K, accumulation 0.575 %, MTSR 399.6 K against an MTT of 446.35 K (hazard.mtt: the boiling point of PBr3); no criticality class without a TD24 from calorimetry. The low accumulation rests on the assumed kinetics. Preliminary gate-to-gate LCI with the per-batch nitrogen; bromine and nitrogen linked to bromine-1 and asu-1, the other backgrounds gaps. cheme maturity reaches no level (assumed feeds, kinetics and separations); the claim `maturity: concept` is the lowest value of the schema, not an evidenced level. Not reviewed. Needs cheme-as-code 1.7.0.",
    "status": "unreviewed"
  },
  "viewer": {
    "commit": "a3c52e472f42fbc8cdacfeacf5ef28703c004174",
    "dirty": false,
    "sheets": [
      "process/BFD.xml",
      "process/PFD.xml"
    ],
    "skipped": [],
    "snapshot": "snapshots/phosphorus-tribromide-1/",
    "stale": false,
    "tool": "cheme-as-code 1.6.0",
    "views": [
      "checks"
    ]
  }
}