{
  "authors": [],
  "basis": {
    "capacity": "820.9 t/a dried salt: 776.6 batches/a of 1057.10 kg in 7920 h on a dedicated train (103.66 kg/h year average), from one 6.3 m3 R-101 and the recipe's cycle, ASSUMED (DESIGN.md D-002, D-003, D-013)",
    "location": "generic fine-chemicals site with a methyl bromide supply and a thermal oxidiser (not chosen)",
    "operating_hours_per_year": 7920
  },
  "benchmarks": [
    {
      "dataset": "methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene",
      "expression": "feed:MEBR / product:PROD",
      "family": "chlorinated-organics",
      "kpi": "mtppb-specific-methyl-bromide",
      "no_open_reference": "No open source with a plant's methyl bromide use per kg of the salt found (searched 2026-11-06 as for mtppb-specific-triphenylphosphine); US 3 334 144 A states only that the route needs a pressure vessel. Only the stoichiometric floor, 0.266 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": "Methyl bromide consumption per kg of methyltriphenylphosphonium bromide",
      "unit": "kg/kg",
      "value": null
    },
    {
      "dataset": "methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene",
      "expression": "feed:PPH3 / product:PROD",
      "family": "chlorinated-organics",
      "kpi": "mtppb-specific-triphenylphosphine",
      "no_open_reference": "No open source with a plant's or a pilot's PPh3 use per kg of methyltriphenylphosphonium bromide found (searched 2026-11-06: Google Patents US 3 334 144 A read, its own dibromomethane route with 30 % conversion and no yield of the methyl bromide route; Wikipedia, Methyltriphenylphosphonium bromide, the route only; web search for the salt's production, which gave supplier pages and one laboratory patent example on another route, CN 107840792 A, not read; Org. Synth. 40, 66 (1960) blocked by a browser check, not read). Only the stoichiometric floor, 0.734 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": "Triphenylphosphine consumption per kg of methyltriphenylphosphonium bromide",
      "unit": "kg/kg",
      "value": null
    }
  ],
  "chemistry": {
    "inputs": [
      {
        "chemical": "triphenylphosphine",
        "grade": null,
        "inventory_key": "feed:PPH3",
        "note": "Triphenylphosphine (merchant), 0.744 kg/kg salt; no library process makes it (proxy PCl3 + chlorobenzene + sodium recorded, D-012)",
        "role": "feedstock"
      },
      {
        "chemical": "bromomethane",
        "grade": null,
        "inventory_key": "feed:MEBR",
        "note": "Liquefied methyl bromide (merchant), 0.281 kg/kg salt, 1.045 mol per mol PPh3 fed; no library process makes it (proxy methanol + HBr recorded, as methylmagnesium-bromide-1, D-012)",
        "role": "feedstock"
      },
      {
        "chemical": "toluene",
        "grade": null,
        "inventory_key": "feed:TOL",
        "note": "Toluene make-up (btx-1), 0.056 kg/kg salt; the still recovers the rest of the 4.0 kg per kg PPh3 charged",
        "role": "feedstock"
      },
      {
        "chemical": "nitrogen",
        "grade": null,
        "inventory_key": "consumable:nitrogen",
        "note": "Nitrogen (asu-1) for inerting, padding, sweeping and pressing, 103 kg per batch, 0.097 kg/kg salt (ASSUMED)",
        "role": "feedstock"
      }
    ],
    "outputs": [
      {
        "chemical": "methyltriphenylphosphonium-bromide",
        "grade": null,
        "inventory_key": "product:PROD",
        "note": "Dried salt to packing under nitrogen; modelled 99.87 wt%, an ASSUMED upper bound (no specification or impurity profile found, PPh3 oxide and water not modelled)",
        "role": "main-product"
      }
    ],
    "utilities": [
      {
        "chemical": "electricity",
        "grade": null,
        "inventory_key": "feed:POWER",
        "note": "0.154 kWh/kg salt: agitators of R-101, F-101 and C-101, the dosing pump, the vacuum pump and transfer pumps (ASSUMED)",
        "role": "utility"
      },
      {
        "chemical": "steam",
        "grade": null,
        "inventory_key": "feed:LPS",
        "note": "0.767 kWh (2.76 MJ)/kg salt of LP steam: the still (boil-up, the charge's heat-up and its metal, 0.585 kWh), the dryer (0.100 kWh) and R-101's heat-up with the PPh3's heat of solution (0.083 kWh)",
        "role": "utility"
      },
      {
        "chemical": "cooling-water",
        "grade": null,
        "inventory_key": "product:CW",
        "note": "0.703 kWh/kg salt removed by cooling water: the still's condenser and distillate cooler (0.544 kWh), the heat of quaternisation, the slurry's cool-down and the product's in F-101",
        "role": "utility"
      },
      {
        "chemical": "chilled-water",
        "grade": null,
        "inventory_key": "product:BRINE",
        "note": "0.042 kWh/kg salt removed by brine at 258 K: F-101's vacuum condenser (the registry has chilled water, not brine: closest entry)",
        "role": "utility"
      }
    ]
  },
  "description": "The route is the quaternisation of triphenylphosphine (PPh3) with methyl bromide,\nPh3P + CH3Br -> [Ph3PCH3]Br, with no co-product (Wikipedia, which cites Wittig and Schoellkopf,\nOrg. Synth. 40, 66 (1960): that procedure could not be read). US 3 334 144 A (read) states in\nits background that the salt is made by heating the phosphine with methyl bromide, usually in\nbenzene, in a pressure vessel, at 50 C or above for a reasonable rate. Here toluene replaces\nbenzene (ASSUMED): PPh3 at 20 wt% is dissolved in recovered toluene in the glass-lined pressure\nvessel R-101 and heated to 333 K, and liquefied methyl bromide is pumped into the closed,\nnitrogen-padded vessel over 3 h, 1.05 mol per mol PPh3 with the recycled excess. The salt\nseparates from toluene (as from benzene in US 3 334 144 A, Example 1). After a post-reaction to\n0.99 conversion of the PPh3 the slurry is cooled to 313 K, R-101 is depressurised and swept with\nnitrogen to the site's thermal oxidiser (90 % of the excess methyl bromide, with F-101's\npressing gas, ASSUMED), and the salt is filtered, reslurry-washed with recovered toluene and\nvacuum-dried at 333 K in the agitated filter-dryer F-101. The mother liquor, the wash filtrate\nand the dryer's condensate are distilled in the batch still C-101: 98.5 % of the liquor's mass\ncomes over as toluene with the remaining methyl bromide and is reused for the next charge and\nthe wash; the residue (the unconverted PPh3, the dissolved salt and fines in toluene) goes to\nincineration.\n\nThe modelled yield is 98.5 % on PPh3 and the product 99.87 wt% salt (0.1 wt% toluene). Both are\nASSUMED upper bounds: they follow from the ASSUMED 0.99 conversion and solubility, no open\nsource of this route gives a yield, and triphenylphosphine oxide, water and other impurities\nare not modelled.\n\nThe batch is modelled with cheme-as-code 1.10.0: R101 is a semi-batch (reactor: semibatch) with\nthe liquid methyl bromide as the dose; the precipitation CR101 and the reslurry wash W101 are\ncrystallizers with the dissolved PPh3 and methyl bromide as spectators (core ADR 0056); the\nfilter-dryer is one recipe vessel over four steps with Ruth filtration times and core's dryer\nto a residual moisture (core ADR 0057); the toluene recovery is core's batch still on Raoult's\nlaw (core ADR 0055). The recovered toluene's recycle is converged by propagate at the tear S11\n(core ADR 0060), and the semi-batch, the crystallizer and the still write their duties (core\nADR 0059), the still's with the charge's heat-up and C-101's metal and the crystallizer's with\nR-101's metal (core ADR 0063). The recipe gives the cycle (10.20 h, the filter-dryer the\nbottleneck, 776.6 batches a year), R-101's heating and cooling times with its metal, sizes\nR-101, F-101 and the still C-101 (6.3 m3 each) and checks R-101's jacket against\nthe cooling water's log-mean temperature. Kinetics and the heat of reaction are ASSUMED (no\nopen data): 14.7 % of the methyl bromide accumulates, the cooling-failure temperature reaches\n339.1 K, and the MTT of the closed vessel (the temperature at which it reaches its relief set\npressure, 415.3 K) is far above it; at k/100 the MTSR is 371.9 K, still below its MTT of\n401.3 K. Without a TD24 core's criticality gives class 1, 2 or 5. See DESIGN.md for every\nassumption.\n",
  "design_basis": {
    "assumptions": [
      "Route: PPh3 + CH3Br -> [Ph3PCH3]Br (Wikipedia; US 3 334 144 A background: heated with methyl bromide, usually in benzene, in a pressure vessel, 50 C or above); toluene in place of benzene, 20 wt% PPh3, 1.05 mol methyl bromide per mol PPh3 in R-101 with the recycled excess, 333 K (D-001, D-004).",
      "ASSUMED kinetics and heat of reaction (no open data, D-005): second order, k 5.0e-3 m3/(kmol s) at 333 K, Ea 70 kJ/mol, -100 kJ/mol to the precipitated salt; 0.99 conversion of the PPh3.",
      "ASSUMED solubility of the salt 0.5 g per kg toluene, no salting-out correction (D-007); 90 % of the excess methyl bromide swept to the thermal oxidiser before and during the filtration (D-007).",
      "ASSUMED filter-dryer: 99.8 % solid recovery, 0.3 kg liquor per kg cake solid, specific cake resistance 1e10 m/kg at 200 kPa; one reslurry wash with 1 kg recovered toluene per kg solid; vacuum drying at 333 K to 0.1 wt% toluene, 4 kg/(m2 h) on 12 m2 (D-008).",
      "ASSUMED still: an ideal liquid (Raoult), 98.5 % of the liquor's mass distilled, PPh3 and the salt non-volatile (D-009).",
      "All flows are year averages of the recipe (D-003); the recovered toluene's recycle converged by cheme process propagate at the tear S11, its flow the wash ratio, the fresh feeds at the charge ratios and the hand splits DG101 and E201 set by hand (D-006); the duties of R101, CR101 and ST101 written by their models at energy_port, the rest hand arithmetic from cheme's reports (D-010); accuracy +/-30 % not demonstrated."
    ],
    "source": "process/design-basis.yaml"
  },
  "engineering": {
    "description": "Methyltriphenylphosphonium bromide by semi-batch quaternisation of triphenylphosphine with liquid methyl bromide in toluene, precipitation, a filter-dryer and toluene recovery in a batch still, a batch plant, concept stage (issue ChemE-as-Code/process-library#133)",
    "name": "Methyltriphenylphosphonium bromide",
    "requires": "cheme-as-code>=1.10",
    "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",
      "mineral",
      "electricity"
    ],
    "product_classes": [
      "chemicals"
    ],
    "region": "generic",
    "unit_operations": [
      "reaction",
      "crystallization",
      "filtration",
      "drying",
      "distillation"
    ]
  },
  "families": [
    "chlorinated-organics"
  ],
  "gap_count": 6,
  "gates": null,
  "id": "methyltriphenylphosphonium-bromide-1",
  "issues": {
    "closed_count": 0,
    "list_url": "https://github.com/ChemE-as-Code/process-library/issues?q=is%3Aissue%20label%3A%22process%3Amethyltriphenylphosphonium-bromide-1%22",
    "new": {
      "action": "https://github.com/ChemE-as-Code/process-library/issues/new?template=1-action-item.yml&labels=process%3Amethyltriphenylphosphonium-bromide-1&process=methyltriphenylphosphonium-bromide-1",
      "change": "https://github.com/ChemE-as-Code/process-library/issues/new?template=4-design-change.yml&labels=process%3Amethyltriphenylphosphonium-bromide-1&process=methyltriphenylphosphonium-bromide-1",
      "hold": "https://github.com/ChemE-as-Code/process-library/issues/new?template=2-engineering-hold.yml&labels=process%3Amethyltriphenylphosphonium-bromide-1&process=methyltriphenylphosphonium-bromide-1",
      "process": "https://github.com/ChemE-as-Code/process-library/issues/new?template=6-process-development.yml&labels=process%3Amethyltriphenylphosphonium-bromide-1&process=methyltriphenylphosphonium-bromide-1",
      "tq": "https://github.com/ChemE-as-Code/process-library/issues/new?template=3-technical-query.yml&labels=process%3Amethyltriphenylphosphonium-bromide-1&process=methyltriphenylphosphonium-bromide-1",
      "tracker": "https://github.com/ChemE-as-Code/process-library/issues/new?template=7-process-tracker.yml&labels=process%3Amethyltriphenylphosphonium-bromide-1&process=methyltriphenylphosphonium-bromide-1"
    },
    "open": [],
    "open_by_gate": {},
    "open_count": 0,
    "private": false,
    "repository": "ChemE-as-Code/process-library"
  },
  "keywords": [
    "methyltriphenylphosphonium bromide",
    "MTPPB",
    "Wittig reagent",
    "phosphonium salt",
    "triphenylphosphine",
    "methyl bromide",
    "bromomethane",
    "quaternisation",
    "toluene",
    "semi-batch",
    "batch",
    "dosing",
    "pressure vessel",
    "precipitation",
    "filter-dryer",
    "vacuum dryer",
    "batch still",
    "solvent recovery",
    "fine chemicals"
  ],
  "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": "methyltriphenylphosphonium-bromide",
      "grade": null,
      "label": "1 kg methyltriphenylphosphonium bromide",
      "product": "PROD",
      "product_name": "Methyltriphenylphosphonium bromide",
      "product_title": "Methyltriphenylphosphonium bromide crystals to packing",
      "unit": "kg"
    },
    "goal": "Preliminary gate-to-gate life cycle inventory of methyltriphenylphosphonium bromide made by the semi-batch quaternisation of triphenylphosphine with liquid methyl bromide in toluene in a closed pressure vessel, the salt precipitated, filtered, washed with recovered toluene and vacuum-dried in a filter-dryer, the toluene recovered in a batch still, at the concept stage: which raw materials, utilities and wastes the batch plant exchanges per kg of dried salt, 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:PPH3",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.744371,
        "title": "Triphenylphosphine (merchant)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:MEBR",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.281439,
        "title": "Methyl bromide, liquefied (merchant)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:TOL",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0558866,
        "title": "Toluene make-up (merchant)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:POWER",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.154358,
        "title": "Electric power",
        "unit": "kWh"
      },
      {
        "direction": "input",
        "key": "feed:LPS",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.767371,
        "title": "LP steam 350 kPa(a) (R-101 heat-up, the dryer's hot-water circuit, the still)",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "product:PROD",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 1.0,
        "title": "Methyltriphenylphosphonium bromide crystals to packing",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:OFFGAS",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 0.0219548,
        "title": "Vent gas (R-101, F-101) to the thermal oxidiser",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:RESID",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 0.0597447,
        "title": "Still residue (PPh3 and salt in toluene) to incineration",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:CW",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.702795,
        "title": "Cooling water return",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "product:BRINE",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0415561,
        "title": "Chilled brine return (263 K)",
        "unit": "kWh"
      },
      {
        "direction": "input",
        "key": "consumable:nitrogen",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0974362,
        "title": "Nitrogen for inerting and padding R-101, sweeping its headspace, pressing F-101 and breaking its vacuum, blanketing C-101",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "disposal:consumable.nitrogen",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0974362,
        "title": "Disposal: Nitrogen for inerting and padding R-101, sweeping its headspace, pressing F-101 and breaking its vacuum, blanketing C-101 (through the vent header and the site's thermal oxidiser to air, unchanged (D-012))",
        "unit": "kg"
      }
    ],
    "no_total": {
      "baseline": {
        "climate-change": {
          "gaps": 11,
          "reason": "every-contribution-a-gap"
        }
      }
    },
    "not_computed": [
      "climate-change"
    ],
    "pcf": [],
    "publishable": true,
    "result": {
      "classification": "partial",
      "gaps": 11,
      "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": "methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene",
      "key": "feed:PPH3",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene",
      "key": "feed:MEBR",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene",
      "key": "product:OFFGAS",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene",
      "key": "product:RESID",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene",
      "key": "product:BRINE",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene",
      "key": "disposal:consumable.nitrogen",
      "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": "Monsanto Research Corp. (1967) US3334144A: Process for making alkyltriaryl-phosphonium compounds (background: the phosphine heated with methyl bromide, usually in benzene, in a pressure vessel, 50 C or above; Example 1: PPh3 and dibromomethane in methanol, about 30 % conversion in 24 h, the salt precipitated with benzene, mp 224-226 C; a variant, not used)",
      "url": "https://patents.google.com/patent/US3334144A/en"
    },
    {
      "title": "Wikipedia, Methyltriphenylphosphonium bromide (the route Ph3P + CH3Br; cites Wittig, G.; Schoellkopf, U. (1960) Org. Synth. 40, 66, not read: blocked by a browser check)",
      "url": "https://en.wikipedia.org/wiki/Methyltriphenylphosphonium_bromide"
    },
    {
      "title": "PubChem CID 74505, Methyltriphenylphosphonium bromide (identity; white hygroscopic powder)",
      "url": "https://pubchem.ncbi.nlm.nih.gov/compound/74505"
    },
    {
      "title": "PubChem CID 11776, Triphenylphosphine (identity; HSDB: mp 80.5 C, density 1.075 at 80 C, soluble in benzene)",
      "url": "https://pubchem.ncbi.nlm.nih.gov/compound/11776"
    },
    {
      "title": "Wikipedia, Bromomethane (boiling point, vapour pressure 190 kPa at 20 C, toxicity, the Montreal Protocol phase-out)",
      "url": "https://en.wikipedia.org/wiki/Bromomethane"
    },
    {
      "doi": "10.1002/9783527621606",
      "title": "Stoessel, F. (2008) Thermal Safety of Chemical Processes, Wiley-VCH (accumulation, MTSR and the MTT of a closed system; method reference, not data)"
    }
  ],
  "repository": {
    "access": "public",
    "path": "processes/methyltriphenylphosphonium-bromide-1",
    "url": "https://github.com/ChemE-as-Code/process-library"
  },
  "representations": [
    {
      "bytes": 33710,
      "id": "BFD",
      "kind": "bfd",
      "preview": "artifacts/methyltriphenylphosphonium-bromide-1/BFD.svg",
      "source": "process/BFD.xml",
      "status": "preview",
      "title": "Block flow diagram"
    },
    {
      "bytes": 123263,
      "id": "PFD",
      "kind": "pfd",
      "preview": "artifacts/methyltriphenylphosphonium-bromide-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: liquid methyl bromide is dosed into triphenylphosphine dissolved in toluene in a closed pressure vessel at 333 K, the salt precipitates, is filtered, washed with recovered toluene and vacuum-dried in a filter-dryer, and the toluene is recovered in a batch still. Concept stage, 1057.1 kg per batch every 10.20 h on a dedicated train, preliminary gate-to-gate LCI.",
  "title": "Methyltriphenylphosphonium bromide by semi-batch quaternisation of PPh3 with methyl bromide in toluene (820 t/a)",
  "validation": {
    "notes": "Concept batch PFD with closed mass, component and element balances (cheme validate: 3 blocks, 14 steps). Every material stream is calculated by cheme process propagate from the feeds and the recycle: the semi-batch R101 from its ASSUMED rate law, the precipitation CR101 and the wash W101 as crystallizers with spectators on an ASSUMED solubility with no salting-out correction, the filters as specified splits, the dryer D101 to an ASSUMED residual moisture, the still ST101 by Rayleigh on Raoult's law; the vent losses DG101 and the vacuum condenser E201 are hand splits; the recycled toluene is converged by propagate at the tear S11 (Wegstein, 3 iterations; core 1.9.0). The duties of R101, CR101 and ST101 are written by their models (energy_port), the still's with the charge's heat-up and C-101's metal and CR101's with R-101's metal (core 1.10.0); R-101's heat-up with the PPh3's heat of solution and its metal, F-101's cool-down and the condensers are hand arithmetic from the stream table on their own streams; the dryer's is core's model. The recipe takes the dosing, post-reaction, heating and cooling (with R-101's metal), filtration, drying and boil-up times from the models (cheme process recipe, no cheme.recipe-basis finding); the still's heat-up time is hand arithmetic at its boil-up rate. Thermal screening (cheme process reactor-hazards): dT_ad 46.0 K, accumulation 14.7 %, MTSR 339.1 K against a hand MTT of 415.3 K for the closed vessel (core 1.9.0's default, 307.3 K, its Clausius-Clapeyron estimate of pure methyl bromide's boiling point at 230 kPa(a) with the 384 K heat of vaporization of the materials, 300.0 K by their vapour pressure, does not describe it); no vent and no gas formed, so no gas release; no criticality class without a TD24 from calorimetry (never estimated). The kinetics are assumed: at k/100 the accumulation is 85 % and the cycle 293 h. Preliminary gate-to-gate LCI with nitrogen as a per-batch consumable; toluene and nitrogen linked to btx-1 and asu-1, PPh3 and methyl bromide gaps with their proxy recorded. Not reviewed. Needs cheme-as-code 1.10.0.",
    "status": "unreviewed"
  },
  "viewer": {
    "commit": "a3c52e472f42fbc8cdacfeacf5ef28703c004174",
    "dirty": false,
    "sheets": [
      "process/BFD.xml",
      "process/PFD.xml"
    ],
    "skipped": [],
    "snapshot": "snapshots/methyltriphenylphosphonium-bromide-1/",
    "stale": false,
    "tool": "cheme-as-code 1.6.0",
    "views": [
      "checks"
    ]
  }
}