tert-Butanol (2-methylpropan-2-ol), tert-Butanol (TBA contained)

Activity tert-Butanol by direct hydration of isobutene over an acidic ion-exchange resin, GLO: the inventory of 1 kilogram of its reference product, attributional, cut-off.

Calculation maturity: not assessed Design maturity: Concept (research)Not independently reviewedtert-butanol-1:tert-butanol-isobutene-hydration:product:tert-butanolReport 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

Tier 0 screening estimate per 1 t of tert-butanol (TBA contained), gate-to-gate, continuous fixed-bed hydration of isobutene with water over a sulfonic-acid resin and distillative work-up. Stoichiometry with the by-product rate of a patent example; electricity and heat from core's Tier 0 defaults.

Reference product
1 kilogram of tert-Butanol (2-methylpropan-2-ol), tert-Butanol (TBA contained)
Chemical
tert-butanol
CAS
75-65-0
Code
tert-butanol-1:tert-butanol-isobutene-hydration:product:tert-butanol
Dataset
tert-butanol-isobutene-hydration version 0.1.0 · UUID c8ee1b94-97bd-5f86-bf04-c83e1f49d7c9
Activity UUID
not available (the library assigns none; use the code)
Database
cheme-as-code-atlas-preview-a3c52e4 (version preview-a3c52e4)
Process
tert-Butanol by direct hydration of isobutene over an acidic ion-exchange resin
Geography
GLO · background inputs with a site rule link at the user's site location (default DE)
Time period
1979 · valid until 2012
Technology
liquid-phase hydration of isobutene on strongly acidic cation-exchange resin in continuous fixed-bed reactors in series (30 to 120 degC, preferably 35 to 70 degC, in US 7,179,948 B2; 85 to 90 degC in US 4,180,688 A), with distillation; the PO/TBA co-product route and the sulfuric-acid route are not modelled · level current
Boundary
gate-to-gate: fixed-bed hydration reactors, separation of the C4 overhead, work-up of the aqueous TBA; steam, heat and power from outside
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

Exchanges per 1 kilogram of tert-Butanol (2-methylpropan-2-ol), tert-Butanol (TBA contained)

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

InputAmountUnitProvenancePedigreeLinked to
Isobutene (consumed)
feed:isobutene
stoichiometry C4H8 + H2O -> C4H10O plus the sourced dimer (2 C4H8 -> C8H16); losses are a TODO exclusion, so this is a lower view. Selectivity 99.10 mol%, within 97.3 to 99.8 % in US 4,307,257 Table 2 (benchmarks/oxygenates.yaml)
0.7638kilogramcalculated4 4 5 4 4Atlas (pinned): Isobutene by MTBE cracking (50 kt/a, gas-phase cleavage) (Isobutene (2-methylpropene), High-purity isobutene to storage, GLO)
compatible: grade the input names isobutene only; isobutene (Isobutene (2-methylpropene), High-purity isobutene to storage) 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
Water of reaction (process water)
feed:water
stoichiometry C4H8 + H2O -> C4H10O; make-up beyond the water of reaction is a TODO exclusion
0.243kilogramcalculated4 4 5 4 4market for water, deionised (water, deionised, RoW) in your background (default ecoinvent-3.11-cutoff)
Electricity
feed:electricity
cheme tier-defaults 1.0.0: electricity [ASSUMED]: 1.2 MJ (0.333 kWh) per kg of product, attributed to the Gendorf (2000) site average that the ecoinvent v2-era chemicals proxies used. ASSUMED, not read in either source: Hischier et al. 2005 (p. 61) names the Gendorf (2000) average as the default but prints no value, and the number could not be confirmed in an open copy of Althaus et al. 2007 (ecoinvent report No. 8). Dated: newer ecoinvent proxies rest on later Gendorf reports, so this value may be low for a present-day process
electricity
0.3333kilowatt hourassumed4 5 5 4 5market for electricity, medium voltage (electricity, medium voltage, DE, site location) in your background (default ecoinvent-3.11-cutoff)
Heat from fossil fuel (preheating and distillation)
feed:heat
cheme tier-defaults 1.0.0: heat [ASSUMED]: 2.0 MJ (0.556 kWh) of heat per kg of product, generated from fossil fuel (the carrier is a heat flow, not a fuel input), attributed to the Gendorf (2000) site average that the ecoinvent v2-era chemicals proxies used. ASSUMED, not read in either source (see electricity); dated, and possibly low against newer ecoinvent proxies
heat
0.5556kilowatt hourassumed4 5 5 4 5Atlas: heat from natural gas, industrial furnace, per kWh (Atlas unit proxy) (heat from natural gas, by energy, GLO)

Elementary flows

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

Where these numbers come from: each exchange names its source above; the dataset is processes/tert-butanol-1/lca/datasets/tert-butanol-isobutene-hydration.yaml in library version a3c52e4.

Used by

How good it is

Review
Not reviewed: no LCI review record yet
Data quality
not available
Mass and carbon closure
Not available: a hand-written dataset: no lca/manifest.json records its balance
Change report
Not available: this build has no change report against an earlier release.

KPI benchmark positions

KPIValueReference rangePosition
Selectivity of the isobutene converted to tert-butanol (molar)– %97.3 to 99.8 %
US 4,307,257 A (1981) Process for production of tertiary butyl alcohol. Sumitomo Chemical Co Ltd (Sada, M., Kato, M., Mori, Y., Sano, M.) (other)
not evaluated
Electricity per t of tert-butanol
No usable open source with a tert-butanol electricity figure found (2026-11-05). Read: LVOC BREF 2017 section 2.1.2.1.8 (routes only, "endothermic process", no figure); patents US 7,179,948 B2, US 7,002,050 B2, US 7,115,787 B2, US 7,709,690 B2, US 4,180,688 A and US 4,307,257 A (no utility figures). Web searches for open simulation studies with reboiler duties found only abstracts and theses that could not be read. One abstract was read and not used: a student preliminary design (Universitas Muhammadiyah Surakarta, eprints.ums.ac.id/47175, 80 kt/a, bubble reactor) states 321.62 kW of electricity, about 32 kWh/t at 330 d/a; its isobutylene use is below stoichiometry and the route differs, so it is not a reference. The dataset's value is core's Tier 0 default, ASSUMED.
– kWh/tnot availablenot evaluated
Heat per t of tert-butanol
No usable open source with a tert-butanol heat or steam figure found (2026-11-05); the same sources as for electricity were read. The student design named under electricity states 9388 kg/h of steam, about 0.93 t per t TBA at 330 d/a; it is not used, for the reasons given there. The dataset's value is core's Tier 0 default heat from fossil fuel, ASSUMED.
– kWh/tnot availablenot evaluated

How to use it

Downloads

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", "tert-butanol-1:tert-butanol-isobutene-hydration:product:tert-butanol"))

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

tert-Butanol (2-methylpropan-2-ol), tert-Butanol (TBA contained), from tert-Butanol by direct hydration of isobutene over an acidic ion-exchange resin (dataset tert-butanol-isobutene-hydration 0.1.0), ChemE-as-Code Process Atlas LCI database preview-a3c52e4, activity tert-butanol-1:tert-butanol-isobutene-hydration:product:tert-butanol. 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}
}