Methyltriphenylphosphonium bromide crystals to packing

Activity Methyltriphenylphosphonium bromide by semi-batch quaternisation of PPh3 with methyl bromide in toluene (820 t/a), GLO: the inventory of 1 kilogram of its reference product, attributional, cut-off.

Calculation maturity: not assessed Design maturity: Concept (research)Not independently reviewedmethyltriphenylphosphonium-bromide-1:methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene:product:PRODPreliminaryReport a problem with this dataset

Research outputAn inventory from a research design at the design maturity its process states, not verified plant data: check its calculation maturity and review status before use. Background activities are referenced by name only; no background data is included. All caveats

What it is

Unallocated foreground LCI of Methyltriphenylphosphonium bromide by semi-batch quaternisation of triphenylphosphine with methyl bromide in toluene, case design, derived from the flowsheet by cheme assess lca.

Reference product: 1 kilogram of Methyltriphenylphosphonium bromide crystals to packing (1.01325 bar(a), 40 degC, 99.5751 % MTPPB_S (mole))
Chemical: methyltriphenylphosphonium-bromide
CAS: 1779-49-3
Code: methyltriphenylphosphonium-bromide-1:methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene:product:PROD
Dataset: methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene version 0.1.0 · UUID 2f5fb06c-5129-565b-af44-b58275b3bd58
Activity UUID: not available (the library assigns none; use the code)
Database: cheme-as-code-atlas-preview-a3c52e4 (version preview-a3c52e4)
Process: Methyltriphenylphosphonium bromide by semi-batch quaternisation of PPh3 with methyl bromide in toluene (820 t/a)
Geography: GLO · background inputs with a site rule link at the user's site location (default DE)
Time period: 2026 · valid until 2031
Technology: Batch plant: PPh3 dissolved in recovered toluene (20 wt%), liquefied methyl bromide dosed over 3 h into the closed, nitrogen-padded glass-lined pressure vessel at 333 K (semi-batch, 1.05 mol per mol PPh3 with the recycled excess), the salt precipitated and cooled to 313 K, filtered, reslurry-washed with recovered toluene and vacuum-dried at 333 K in an agitated filter-dryer; the toluene and the excess methyl bromide distilled in a batch still and reused; 1057.10 kg per batch, 776.6 batches a year on a dedicated train · level current
Boundary: gate-to-gate foreground of the plant
Production volume: 820,948 kg/a (product:PROD per hour x operation.hours_per_year (7920 h/a))
Classification: ISIC Rev.4 2011 (taxonomy/families.yaml (ISIC Rev.4) of the process's families)
System model: attributional, cut-off (docs/system-model.md, methodology 1.1.0)
Allocation: mass, 100 % of the dataset to this product (rule single-output, from default)
one product: nothing to allocate
Rights: CC-BY-4.0: the ChemE-as-Code process library's own concept design (LICENSE-DATA)

Exchanges per 1 kilogram of Methyltriphenylphosphonium bromide crystals to packing

As exported: allocated and scaled to the reference product. Provenance: 9 assumed, 2 calculated. Pedigree scores (1 best, 5 worst): reliability, completeness, temporal correlation, geographical correlation, further technological correlation.

Preliminary6 exchanges are not yet linked to a background dataset. They count no burden, so the inventory is incomplete: do not read a result from it as complete.

Input	Amount	Unit	Provenance	Pedigree	Linked to
Triphenylphosphine (merchant) feed:PPH3 flowsheet stream S1 (D-004) From stream S1	0.7444	kilogram	assumed	4 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (chemical 'triphenylphosphine'); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges
Methyl bromide, liquefied (merchant) feed:MEBR flowsheet stream S6 (D-004) From stream S6	0.2814	kilogram	assumed	4 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (chemical 'bromomethane'); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges
Toluene make-up (merchant) feed:TOL flowsheet stream S2 (D-004, D-009) From stream S2	0.05589	kilogram	assumed	4 4 1 3 3	Atlas (pinned): Benzene, toluene and mixed xylenes by solvent extraction of catalytic reformate (Toluene, RER) compatible: grade the input names toluene only; toluene (Toluene) is taken; unit kilogram; system model cutoff (one database); allocation mass (deviation); boundary plant gate (pinned): no distribution or losses; the consumer's dataset counts its delivery
Electric power feed:POWER flowsheet energy streams P1 (R-101 agitator and dosing pump), P2 (F-101 agitator and vacuum pump), P3 (C-101 agitator and transfer pumps), D-010 electricity From streams P1, P2, P3	0.1544	kilowatt hour	assumed	4 4 1 3 3	market for electricity, medium voltage (electricity, medium voltage, DE, site location) in your background (default ecoinvent-3.11-cutoff)
LP steam 350 kPa(a) (R-101 heat-up, the dryer's hot-water circuit, the still) feed:LPS flowsheet energy streams Q1 (R-101 heat-up with the PPh3's heat of solution and the vessel's metal), Q4 (the dryer's hot-water circuit), Q7 (the still's model duty: the boil-up, and since core 1.10.0 the charge and C-101's metal heated to the boil), D-010, D-016 steam, LP, 138.85 degC, 3.5 bar(a) From streams Q1, Q4, Q7	0.7674	kilowatt hour	assumed	4 4 1 3 3	Atlas: heat from steam, per kWh (Atlas unit proxy) (heat from steam, by energy, GLO)
Vent gas (R-101, F-101) to the thermal oxidiser product:OFFGAS flowsheet stream S24, the vent header M202: S23 (R-101 sweep and F-101 pressing gas, D-007) and S18 (vacuum-pump exhaust, D-008) From stream S24	0.02195	kilogram	calculated	3 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (no chemical slug or factor id); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges
Still residue (PPh3 and salt in toluene) to incineration product:RESID flowsheet stream S20 (D-009) From stream S20	0.05974	kilogram	calculated	3 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (no chemical slug or factor id); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges
Cooling water return product:CW flowsheet energy streams Q2 (heat of quaternisation), Q3 (the slurry's and, since core 1.10.0, R-101's metal's cool-down, CR101's model duty), Q6 (F-101's product and vessel cool-down) and Q8 (still condenser and distillate cooler), D-010 cold, 25 degC From streams Q2, Q3, Q6, Q8	0.7028	kilowatt hour	assumed	4 4 1 3 3	Atlas (plant): cooling water service, per kWh heat rejected (Atlas screening proxy) (heat rejected to cooling water, GLO) compatible: grade the input names cooling-water only; cooling-water (Heat rejected to cooling water, 25/35 degC) is taken; unit kilowatt hour; carrier cold, 25 degC from cold, 25 degC; system model cutoff (one database); allocation mass (single-output); boundary plant gate of a site utility: no utility market yet (docs/markets.md)
Chilled brine return (263 K) product:BRINE flowsheet energy stream Q5 (F-101's vacuum condenser), D-010 cold, -15 degC From stream Q5	0.04156	kilowatt hour	assumed	4 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (chemical 'chilled-water'); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges
Nitrogen for inerting and padding R-101, sweeping its headspace, pressing F-101 and breaking its vacuum, blanketing C-101 consumable:nitrogen about 82 Nm3 per batch x 1.2506 kg/Nm3, ASSUMED (D-012): R-101 purged with 3 volumes of its 6.3 m3 (19 Nm3), padded to 200 kPa(a) (4 Nm3) and its headspace swept for 0.5 h before the transfer (10 Nm3); F-101's 6.3 m3 pressed at 300 kPa(a) for its two filtrations (38 Nm3) and its vacuum broken once (6 Nm3); C-101 and the tanks blanketed (5 Nm3); 103 kg per batch x 776.602 batches in 7920 h (process/recipe.yaml, case design, bottleneck ISOLATE)	0.09744	kilogram	assumed	4 4 1 3 3	Atlas (pinned): Cryogenic air separation unit (500 t/d GOX) (Nitrogen, gaseous, <= 10 ppm O2, 8 barg, GLO) compatible: grade the input names nitrogen only; nitrogen/gan-8barg-10ppm (Nitrogen, gaseous, <= 10 ppm O2, 8 barg) is taken; unit kilogram; system model cutoff (one database); allocation exergy (physical-exergy); boundary plant gate (pinned): no distribution or losses; the consumer's dataset counts its delivery
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)) disposal:consumable.nitrogen all the nitrogen leaves by the vent header with the vent gas S24 (D-012)	0.09744	kilogram	assumed	4 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (no chemical slug or factor id); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges

Elementary flows

No elementary flows are exported for this activity (pass-through emissions and free inputs are left out, see the caveats).

The streams are the plant's own flows: an amount here is allocated and per 1 kilogram of Methyltriphenylphosphonium bromide crystals to packing, so it differs from the stream's flow, and it can sum several streams.

Where these numbers come from: each exchange names its source above; the dataset is processes/methyltriphenylphosphonium-bromide-1/lca/dataset.yaml in library version a3c52e4.

Used by

No other activity of this database links to it.

How good it is

Review

Not reviewed: no LCI review record yet

Data quality

DQR 2.33 · PEF-style DQR 2.7

TeR 3 · GeR 3 · TiR 1 · P 3.82 · C 4 · weakest TeR · primary data 0 %

Mass and carbon closure

Assessed (lca/manifest.json balance, tolerance 5 %: design maturity concept (sourced screening))

lci-carbon-origin: not-assessable
lci-element-balance: not-assessable
lci-mass-balance: closed

element balance not assessable: no composition for consumable:nitrogen (no composition), disposal:consumable.nitrogen (no composition)
carbon balance not assessable: no composition for consumable:nitrogen (no composition), disposal:consumable.nitrogen (no composition)

Change report

Not available: this build has no change report against an earlier release.

KPI benchmark positions

KPI	Value	Reference range	Position
Methyl bromide consumption per kg of methyltriphenylphosphonium bromide 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.	– kg/kg	not available	not evaluated
Triphenylphosphine consumption per kg of methyltriphenylphosphonium bromide 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.	– kg/kg	not available	not evaluated

How to use it

Downloads

cheme-as-code-atlas-preview-a3c52e4.xlsx · bw2io ExcelImporter workbook (bw2io 0.9 Excel layout) · the whole database
code methyltriphenylphosphonium-bromide-1:methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene:product:PROD
cheme-as-code-atlas-preview-a3c52e4-olca-jsonld.zip · openLCA JSON-LD (olca-schema) (2) · the whole database
process 2f5fb06c-5129-565b-af44-b58275b3bd58 (processes/2f5fb06c-5129-565b-af44-b58275b3bd58.json)
cheme-as-code-atlas-preview-a3c52e4-multifunctional.json · Brightway 2.5 multifunctional database (JSON, for the multifunctional package) (cheme-as-code/lci-multifunctional/v1) · the whole database
code methyltriphenylphosphonium-bromide-1:methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene:product:PROD
cheme_as_code_lci-0.1.0-py3-none-any.whl · the installer

A file with this activity alone is not available: each file above is the whole database, and the line under it says how to find this activity there.

import bw2data as bd
from cheme_as_code_lci import install

bd.projects.set_current("my-project")   # holds your licensed background + biosphere3
install("cheme-as-code-atlas-preview-a3c52e4.xlsx", background="ecoinvent-3.11-cutoff", location="DE")
activity = bd.get_activity(("cheme-as-code-atlas-preview-a3c52e4", "methyltriphenylphosphonium-bromide-1:methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene:product:PROD"))

While any exchange of the database has no mapping, install() writes nothing and only lists the unlinked exchanges. So the last line finds no activity until the gaps are mapped: the download section gives the ways to use the database now.

How to cite

Methyltriphenylphosphonium bromide crystals to packing, from Methyltriphenylphosphonium bromide by semi-batch quaternisation of PPh3 with methyl bromide in toluene (820 t/a) (dataset methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene 0.1.0), ChemE-as-Code Process Atlas LCI database preview-a3c52e4, activity methyltriphenylphosphonium-bromide-1:methyltriphenylphosphonium-bromide-by-semi-batch-quaternisation-of-triphenylphosphine-with-methyl-bromide-in-toluene:product:PROD. Cite the Process Atlas paper (in preparation, 2026), by Artur M. Schweidtmann and Jana M. Weber, and the ChemE-as-Code Process Atlas LCI database version preview-a3c52e4.

DOI: none yet (the Process Atlas paper is in preparation)

For the data, cite the Process Atlas paper; for the platform that builds and checks it, the ChemE-as-Code paper.

Schweidtmann, A. M. & Weber, J. M. (2026, in preparation). Process Atlas: an open, git-native, reproducible library and life cycle inventory of chemical processes (working title).

BibTeX

@unpublished{schweidtmann_process_atlas,
  author = {Schweidtmann, Artur M. and Weber, Jana M.},
  title = {{Process Atlas: an open, git-native, reproducible library and life cycle inventory of chemical processes (working title)}},
  year = {2026},
  url = {https://atlas.cheme-as-code.org},
  note = {in preparation}
}

Schweidtmann, A. M. (2026). ChemE-as-Code: An Open-Source Platform for Agentic AI in Chemical Engineering. arXiv:2611.07947. https://doi.org/10.48550/arXiv.2611.07947

BibTeX

@misc{schweidtmann_cheme_as_code,
  author = {Schweidtmann, Artur M.},
  title = {{ChemE-as-Code: An Open-Source Platform for Agentic AI in Chemical Engineering}},
  year = {2026},
  eprint = {2611.07947},
  archivePrefix = {arXiv},
  doi = {10.48550/arXiv.2611.07947},
  url = {https://arxiv.org/abs/2611.07947}
}