Purified terephthalic acid by air oxidation of p-xylene in acetic acid and hydropurification

Sourced conceptual inventory per tonne of PTA: feeds from a patent's figures for conventional plants, electricity from one EU plant's estimate, steam from the IEA's best-practice value, vent emissions from US EPA AP-42, CO2, water and oxygen from element balances. No flowsheet; not reviewed.

Calculation maturity: not assessedDesign maturity: Concept (research)Not independently reviewedOxygenatesReport a problem with this process
Research outputNot engineering advice and not an approved design: do not use it for construction, operation or safety decisions. What this means

Sourced conceptual inventory per tonne of PTA: feeds from a patent's figures for conventional plants, electricity from one EU plant's estimate, steam from the IEA's best-practice value, vent emissions from US EPA AP-42, CO2, water and oxygen from element balances. No flowsheet; not reviewed.

Capacity
per tonne of PTA (the dataset's basis); no plant size

What goes in and out

In

  • p-XyleneFeedstock
  • Acetic acidFeedstocksolvent make-up; linked to acetic-acid-1 (lca/mappings.yaml)
  • AirFeedstockprocess air, free; its O2 is feed:O2
  • WaterFeedstockdemineralised water

Out

Utilities: Electricity, Steam (counted as heat delivered; the IEA's best-practice value for PTA (route not named, hydropurification ASSUMED))

Show in the process graph

Life cycle assessment

No footprint assessed yet; the process is part of the life-cycle inventory below.

In the open LCI database (cheme-as-code-atlas-preview-a3c52e4) as Purified terephthalic acid Preliminary.

Download it for Brightway, openLCA and other tools.

In the LCI database: system model, datasets and KPIs against the benchmarks

In the LCI database

Status
Preliminary 5 unmapped exchanges. Some exchanges have no background mapping yet: they are exported unlinked and count no burden, so the inventory is incomplete.
System model
attributional, cut-off (methodology 1.1.0)
Allocation
mass (single-output, from default) · product:terephthalic-acid 100 %
Allocation findings
none
Change report
Not available: this build has no change report against an earlier release.
Dataset pages
Purified terephthalic acid Preliminary

KPI benchmark positions

KPIValueReference rangePosition
Terephthalic acid per p-xylene fed, as a share of the stoichiometric maximum– %98.3 to 98.9 %
Tran, A. and West, K.J. (2021) Decarbonisation options for the Dutch bottle-grade PET industry. PBL Netherlands Environmental Assessment Agency and TNO (MIDDEN), PBL publication 4617 (government)
not evaluated
Acetic acid consumption per t of purified terephthalic acid– t/t0.04 to 0.09 t/t
Karali, N., Khanna, N., Shah, N. (2024) Climate Impact of Primary Plastic Production. Lawrence Berkeley National Laboratory, LBNL-2001585 (government)
not evaluated
Electricity and steam per t of purified terephthalic acid– GJ/t5.3 to 9.7 GJ/t
Karali, N., Khanna, N., Shah, N. (2024) Climate Impact of Primary Plastic Production. Lawrence Berkeley National Laboratory, LBNL-2001585 (government)
not evaluated

Maturity and review

Design maturity Concept (claimed): An idea or first flowsheet; numbers are rough. No independent engineering review yet. Automated checks passing is not a review.

Calculation maturity, from the checked evidenceNot assessed

The process has no maturity report (cheme maturity, checks/maturity.json), so no calculation maturity is established.

No level shownThe design maturity (Concept) is the manifest's claim, not evidence. A level appears here once the process's repository holds a current report from cheme maturity --write.

Artifact completeness

Which deliverables exist. They never raise a calculation maturity level: a drawing from unchecked numbers is still unchecked.

Not reported without a maturity report.

Independent review

Not independently reviewed

No independent engineering review yet. Automated checks passing is not a review.

Set by people only. Reaching a calculation maturity level or passing automated checks is not an independent review or an approval.

Where the evidence comes from
Report
processes/terephthalic-acid-1/checks/maturity.json (not in the library)
Method
How ChemE-as-Code checks the levels (requirement by requirement)

Open items

0 open items · 0 closed

New action itemNew engineering holdNew technical queryNew design changeAll issues

Sources

Library version
a3c52e4 (process last changed in a3c52e4)
Data
Catalog record (JSON) · CC-BY-4.0
Files
View the files on GitHub · change history and authors

References

How to cite

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).

For this process: "Purified terephthalic acid by air oxidation of p-xylene in acetic acid and hydropurification", ChemE-as-Code process library, version a3c52e4.

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}
}