Di-tert-butyl dicarbonate, Boc2O melt to heated storage

Activity Di-tert-butyl dicarbonate by semi-batch carbonation and phosgenation of potassium tert-butoxide (500 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 revieweddi-tert-butyl-dicarbonate-1:di-tert-butyl-dicarbonate-by-semi-batch-carbonation-and-phosgenation-of-potassium-tert-butoxide-in-hexane:product:BOCPreliminaryReport 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 Di-tert-butyl dicarbonate by semi-batch carbonation and phosgenation of potassium tert-butoxide in hexane, case design, derived from the flowsheet by cheme assess lca.

Reference product: 1 kilogram of Di-tert-butyl dicarbonate, Boc2O melt to heated storage (1.01325 bar(a), 30 degC, 99.8001 % BOC2O (mole))
Chemical: di-tert-butyl-dicarbonate
CAS: 24424-99-5
Code: di-tert-butyl-dicarbonate-1:di-tert-butyl-dicarbonate-by-semi-batch-carbonation-and-phosgenation-of-potassium-tert-butoxide-in-hexane:product:BOC
Dataset: di-tert-butyl-dicarbonate-by-semi-batch-carbonation-and-phosgenation-of-potassium-tert-butoxide-in-hexane version 0.1.0 · UUID ffd7a549-dd16-518a-8b99-6702c658cd61
Activity UUID: not available (the library assigns none; use the code)
Database: cheme-as-code-atlas-preview-a3c52e4 (version preview-a3c52e4)
Process: Di-tert-butyl dicarbonate by semi-batch carbonation and phosgenation of potassium tert-butoxide (500 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: potassium tert-butoxide suspended in recovered hexane with DABCO at 278 K, CO2 dosed (2 h) then phosgene gas (4 h) in one glass-lined semi-batch, CO2 and isobutene vented as they form, the slurry degassed; the hexane stripped at 15 and 1 kPa(a) and recycled; the Boc2O melt washed with warm water; vacuum distillation at 0.13 kPa(a) from a liquid-paraffin heel; the vents to a caustic scrubber and a thermal oxidiser; 655.71 kg per batch, 762.5 batches a year on a dedicated train · level current
Boundary: gate-to-gate foreground of the plant
Production volume: 499,994 kg/a (product:BOC 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 Di-tert-butyl dicarbonate, Boc2O melt to heated storage

As exported: allocated and scaled to the reference product. Provenance: 18 assumed, 2 calculated. Pedigree scores (1 best, 5 worst): reliability, completeness, temporal correlation, geographical correlation, further technological correlation.

Preliminary10 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
Potassium tert-butoxide (merchant solid) feed:KOTBU flowsheet stream S1 (D-004) From stream S1	1.15	kilogram	assumed	4 4 1 3 3	Atlas (pinned): Potassium tert-butoxide from potassium and dry tert-butanol, semi-batch with alcohol strip and vacuum drying (1000 t/a) (Potassium tert-butoxide powder to packing under nitrogen, GLO) compatible: grade the input names potassium-tert-butoxide only; potassium-tert-butoxide (Potassium tert-butoxide powder to packing under nitrogen) is taken; unit kilogram; system model cutoff (one database); allocation mass (single-output); boundary plant gate (pinned): no distribution or losses; the consumer's dataset counts its delivery
n-Hexane make-up (merchant) feed:HEXMU flowsheet stream S2, the make-up of the hexane loss (D-004, D-006) From stream S2	0.1132	kilogram	assumed	4 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (chemical 'n-hexane'); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges
DABCO catalyst (merchant) feed:DABCO flowsheet stream S3 (D-004) From stream S3	0.0138	kilogram	assumed	4 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (chemical 'triethylenediamine'); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges
Carbon dioxide gas (merchant) feed:CO2 flowsheet stream S8 (D-004) From stream S8	0.5866	kilogram	assumed	4 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (chemical 'carbon-dioxide'); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges
Liquid phosgene (phosgene-1) feed:PHOS flowsheet stream S6 (D-004) From stream S6	0.4969	kilogram	assumed	4 4 1 3 3	Atlas (pinned): Phosgene from CO and chlorine over activated carbon (17.3 t/h liquid phosgene, captive) (Liquid phosgene to the captive consumer, GLO) compatible: grade the input names phosgene only; phosgene (Liquid phosgene to the captive consumer) is taken; unit kilogram; system model cutoff (one database); allocation mass (single-output); boundary plant gate (pinned): no distribution or losses; the consumer's dataset counts its delivery
Liquid paraffin make-up (merchant white oil) feed:PARAF flowsheet stream S21, the heel's make-up (D-008) From stream S21	0.0303	kilogram	assumed	4 4 1 3 3	unlinked unlinked, no technosphere mapping: no mapping (chemical 'white-mineral-oil'); add it to lci/mappings.yaml technosphere or to the process's lca/mappings.yaml exchanges
Process water (wash, scrubber make-up) feed:PW flowsheet streams S17 (the wash) and S31 (scrubber make-up), D-007 From streams S17, S31	4.176	kilogram	assumed	4 4 1 3 3	market for water, deionised (water, deionised, RoW) in your background (default ecoinvent-3.11-cutoff)
Caustic soda 50 wt% (chlor-alkali-1) feed:NAOH flowsheet stream S29 (D-007) From stream S29	0.164	kilogram	assumed	4 4 1 3 3	Atlas (pinned): Chlor-alkali by membrane-cell electrolysis (100 kt/a Cl2, 50 wt-% caustic soda, hydrogen) (Sodium hydroxide, Caustic soda 50 wt-% to storage, GLO) compatible: grade the input names sodium-hydroxide only; sodium-hydroxide (Sodium hydroxide, Caustic soda 50 wt-% to storage) is taken; unit kilogram; system model cutoff (one database); allocation shares (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, degassing pump), P2 (V-201 agitator and vacuum pump), P3 (C-301 agitator and vacuum pump) and P4 (scrubber pump and fan), D-009 electricity From streams P1, P2, P3, P4	0.4237	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) (the tempered and hot-water circuits) feed:LPS flowsheet energy streams Q4 (phosgene evaporator), Q5 (degassing), Q6 and Q7 (the strips' boil-up), Q8 (V-201's sensible heat), Q10 (wash water), Q11 (the still's boil-up) and Q12 (C-301's sensible heat), all through tempered and hot-water circuits, D-009 steam, LP, 138.85 degC, 3.5 bar(a) From streams Q4, Q5, Q6, Q7, Q8, Q10, Q11, Q12	1.209	kilowatt hour	assumed	4 4 1 3 3	Atlas: heat from steam, per kWh (Atlas unit proxy) (heat from steam, by energy, GLO)
Wash brine (KCl) to wastewater treatment product:AQ flowsheet stream S20 (D-007, D-010) From stream S20	4.352	kilogram	assumed	4 4 1 3 3	Atlas (plant): wastewater to treatment, per kg (Atlas unit proxy) (wastewater, by mass, GLO) compatible: grade the input names wastewater only; wastewater (Wastewater treated) is taken; unit kilogram; system model cutoff (one database); allocation mass (single-output); boundary plant gate of a site utility: no utility market yet (docs/markets.md)
Forerun (hexane, water, tert-butanol) to solvent incineration product:WSOLV flowsheet stream S37: the forerun S24 and the hexane purge S36 (D-008, D-010) From stream S37	0.05382	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
Paraffin heel purge to incineration product:RES flowsheet stream S27 (D-008, D-010) From stream S27	0.03875	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
Spent scrubber liquor to wastewater treatment product:WS flowsheet stream S34 (D-007, D-010) From stream S34	0.8356	kilogram	assumed	4 4 1 3 3	Atlas (plant): wastewater to treatment, per kg (Atlas unit proxy) (wastewater, by mass, GLO) compatible: grade the input names wastewater only; wastewater (Wastewater treated) is taken; unit kilogram; system model cutoff (one database); allocation mass (single-output); boundary plant gate of a site utility: no utility market yet (docs/markets.md)
Scrubbed vent (CO2, isobutene, hexane) to the thermal oxidiser product:VENT flowsheet stream S33 (D-007) From stream S33	0.451	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
Cooling water return product:CW flowsheet energy streams Q14 (main-cut condenser and product cooler) and Q15 (scrubber), D-009 cold, 25 degC From streams Q14, Q15	0.1234	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 streams Q1 (charge cooling), Q2 (the heats of carbonation and phosgenation with the doses' heats of solution, R101's model) and Q17 (R-101's vent condenser, R101's model), D-009, D-015 cold, -15 degC From streams Q1, Q2, Q17	0.5243	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
Chilled water return (283 K) product:CHW flowsheet energy streams Q9 (first strip's condenser), Q16 (second strip's condenser after the vacuum pump) and Q13 (forerun condenser), D-009 cold, 5 degC From streams Q9, Q16, Q13	0.9248	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 R-101, sweeping the degassing, purging the phosgene line, breaking the vacuums and blanketing the tanks consumable:nitrogen about 126 Nm3 per batch x 1.2506 kg/Nm3, ASSUMED (D-012): DG101's sweep, 2.27 kmol (51.0 Nm3, 63.7 kg) that strips the dissolved CO2 from about 0.006 mole fraction to 10 ppm at 30 kPa(a) (D-006); R-101 purged with 3 volumes of its 12.5 m3 (37.5 Nm3) and its degassing vacuum broken (12.5 Nm3), the phosgene line purged after the dosing (5 Nm3), V-201's vacuum broken after the strips (12.5 Nm3), C-301's after the distillation (1.6 Nm3), T-202 and T-302 blanketed (5.9 Nm3); 157.5 kg per batch x 762.525 batches in 7920 h (process/recipe.yaml, case design, bottleneck REACT)	0.2402	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 R-101, sweeping the degassing, purging the phosgene line, breaking the vacuums and blanketing the tanks (through the vent header, the scrubber and the site's thermal oxidiser to air, unchanged (D-012)) disposal:consumable.nitrogen the nitrogen leaves with the vent gas S33 (D-012)	0.2402	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 Di-tert-butyl dicarbonate, Boc2O melt to heated storage, 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/di-tert-butyl-dicarbonate-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 2.73

TeR 3 · GeR 3 · TiR 1 · P 3.9 · 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
Phosgene consumption per kg of di-tert-butyl dicarbonate No open source with a plant's phosgene use per kg of Boc2O found (searched 2026-11-06 as for boc2o-specific-potassium-tert-butoxide); EP 0 256 559 A2 uses 0.54 to 1.5 mol per mol of the alkoxide in its examples (1.5 in Example 1, 1.50 kg/kg on its 149 g), laboratory ratios. Only the stoichiometric floor, 0.453 kg/kg, is known.	– kg/kg	not available	not evaluated
Potassium tert-butoxide consumption per kg of di-tert-butyl dicarbonate No open source with a plant's or a pilot's alkoxide use per kg of Boc2O found (searched 2026-11-06: Google Patents EP 0 256 559 A2 and US 5 151 542 A read, laboratory examples only; Wikipedia, Di-tert-butyl dicarbonate, routes without figures; web search for Boc2O production consumption figures, none found). EP 0 256 559 A2 Example 1 implies 1.13 kg/kg (168 g for 149 g, its purity not stated), US 5 151 542 A Example 1 about 1.18 kg/kg on its methanesulfonyl chloride route (3 mol for 285.8 g at 87 %), single values; the stoichiometric floor is 1.028 kg/kg.	– 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 di-tert-butyl-dicarbonate-1:di-tert-butyl-dicarbonate-by-semi-batch-carbonation-and-phosgenation-of-potassium-tert-butoxide-in-hexane:product:BOC
cheme-as-code-atlas-preview-a3c52e4-olca-jsonld.zip · openLCA JSON-LD (olca-schema) (2) · the whole database
process ffd7a549-dd16-518a-8b99-6702c658cd61 (processes/ffd7a549-dd16-518a-8b99-6702c658cd61.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 di-tert-butyl-dicarbonate-1:di-tert-butyl-dicarbonate-by-semi-batch-carbonation-and-phosgenation-of-potassium-tert-butoxide-in-hexane:product:BOC
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", "di-tert-butyl-dicarbonate-1:di-tert-butyl-dicarbonate-by-semi-batch-carbonation-and-phosgenation-of-potassium-tert-butoxide-in-hexane:product:BOC"))

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

Di-tert-butyl dicarbonate, Boc2O melt to heated storage, from Di-tert-butyl dicarbonate by semi-batch carbonation and phosgenation of potassium tert-butoxide (500 t/a) (dataset di-tert-butyl-dicarbonate-by-semi-batch-carbonation-and-phosgenation-of-potassium-tert-butoxide-in-hexane 0.1.0), ChemE-as-Code Process Atlas LCI database preview-a3c52e4, activity di-tert-butyl-dicarbonate-1:di-tert-butyl-dicarbonate-by-semi-batch-carbonation-and-phosgenation-of-potassium-tert-butoxide-in-hexane:product:BOC. 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}
}