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Triethylene glycol, CAS 112-27-6 — chemical product label

Triethylene glycol

TEG

CAS 112-27-6 EC 203-953-2 C6H14O4 Alcohol SDS published CLP Warning

⚠️ Note: This safety data sheet is provided in English; a localized version is being prepared.

MolGod_SDSCARD_1
REACH 2020/878
v2 · 08.09.2026

Specification

Product NameTriethylene glycol
Other NamesTEG
CAS No.112-27-6
EINECS No.203-953-2
MFC6H14O4
Molecular weight150.17
Purity99.50%
AppearanceColorless liquid
Density1.124 g/mL at 20 °C
Melting point-7 °C
Boiling point125-127 °C
Flashing point165 °C

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

GHS pictogram GHS07 — Irritant / harmful

Warning

Classification source — PubChem C&L (consensus filter, not harmonised)

No harmonised entry exists for this substance; the classification shown is the supplier consensus reported to ECHA and should be confirmed for your intended use.

  • H335 May cause respiratory irritation
Precautionary statements (1)
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray
Full safety data sheet CLP label (EN)

Substance identity verified against the registry entry on 2026-09-02.

Packaging and shipping

Drum225 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Triethylene glycol
Triethylene glycol
Triethylene glycol
Triethylene glycol
Triethylene glycol

Triethylene Glycol (TEG) is a colorless, odorless, hygroscopic organic compound belonging to the glycol family. It is widely used in industrial and commercial applications due to its excellent hygroscopicity, high boiling point, chemical stability, and low volatility. TEG has strong moisture absorption capability and good solvent properties, making it an ideal component in many formulations and processing systems.

Professional solutions for triethylene glycol (TEG) | Applications in various fields such as natural gas dehydration, gas drying, and special solvents | Available in all gradesProfessional solutions for triethylene glycol (TEG) | Applications in various fields such as natural gas dehydration, gas drying, and special solvents | Available in all gradesProfessional solutions for triethylene glycol (TEG) | Applications in various fields such as natural gas dehydration, gas drying, and special solvents | Available in all grades

Professional solutions for triethylene glycol (TEG) | Applications in various fields such as natural gas dehydration, gas drying, and special solvents | Available in all grades

Product Description

From a procurement perspective, Triethylene Glycol is valued for its consistent purity, reliable performance, and broad compatibility with various chemical processes. It is commonly used as a dehydrating agent, solvent, plasticizer intermediate, and humectant across multiple industries including natural gas processing, plastics, coatings, and air disinfection systems.

Professional solutions for triethylene glycol (TEG) | Applications in various fields such as natural gas dehydration, gas drying, and special solvents | Available in all grades

Professional solutions for triethylene glycol (TEG) | Applications in various fields such as natural gas dehydration, gas drying, and special solvents | Available in all grades

Delivery&Payment method

Professional solutions for triethylene glycol (TEG) | Applications in various fields such as natural gas dehydration, gas drying, and special solvents | Available in all grades

Frequently asked

In what packaging is Triethylene glycol shipped?

Standard formats are Drum (225 kg), IBC Drum (1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Triethylene glycol?

Yes. A full safety data sheet for CAS 112-27-6 is published and linked from this page; a signed copy is issued with the shipping documents.

What purity do you supply?

The standard grade is 99.50%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Triethylene glycol

Is triethylene glycol hazardous? TEG facts

Triethylene glycol has no EU harmonised classification. How TEG differs from ethylene and diethylene glycol, and what to…

Article

Where diethylene glycol comes from, and how it travels

Diethylene glycol is a co-product of ethylene glycol manufacture, so it exists in volume whether anyone orders it…

Article

Diethylene glycol and the body: what the hazard really is

Why the label says only harmful if swallowed, what the body turns diethylene glycol into, and why the…

Article

Triethylene glycol in gas dehydration: a field guide

Why TEG became the standard drying agent for natural gas, how the absorption and regeneration loop behaves, and…

Article

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CAS 112-60-7 99% Alcohol SDS Warning
🧬 3D-molecuulvisualisator
Molecuul laden...
3D-model Triethylene Glycol, CAS 112-27-6, molecuulformule C6H14O4, molaire massa 150.17 g/mol

Gegevens overgenomen uit regelgevende registers en vakliteratuur, met vermelding van bron en editie. Zij vervangen niet het veiligheidsinformatieblad van de leverancier. Velden zonder vastgelegde bron zijn als zodanig gemarkeerd.

📊 Fysisch-chemische gegevens — CAS 112-27-6MolGod_PROPHUB_MAIN
📊 Fysisch-chemische eigenschappen

Snel overzicht

Formule: C6H14O4
MW: 150.17 g/mol
CAS: 112-27-6
🔬 Geavanceerde eigenschappen

Chemische identificatoren

SMILES: C(COCCOCCO)O

Laatst bijgewerkt: niet bevestigd

Chemisch overzicht: Triethylene GlycolMolGod_OVERVIEW_1
MolecuulformuleC6H14O4[1]
Molecuulmassa150.17 g/mol[1]
Smeltpunt-4.3 °C
Kookpunt285 °C[1]
Dichtheid1.1 g/cm³
LogP (lipofiliteit)-1.6[1]
IUPAC-naam2-[2-(2-hydroxyethoxy)ethoxy]ethanol[1]
SMILESC(COCCOCCO)O[1]
InChIKeyZIBGPFATKBEMQZ-UHFFFAOYSA-N[1]

Synoniemen: TRIETHYLENE GLYCOL · 112-27-6 · Triglycol · 2,2'-(Ethane-1,2-diylbis(oxy))diethanol · 2,2'-Ethylenedioxydiethanol

Gegevensbronnen: PubChem (NLM/NIH)
Laatst bijgewerkt: 2026-09-21

📚 Wetenschappelijke referenties (Chicago Author-Date) (1 bronnen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecuulformule · Molecuulmassa · Kookpunt · LogP (lipofiliteit) · IUPAC-naam · SMILES · InChIKey

WETENSCHAPPELIJK ONDERZOEK

[1]PubMed2026
Inactivation of airborne pathogen surrogates by triethylene glycol.
Desai G, Goldman E, Jordan W et al.. (2026). "Inactivation of airborne pathogen surrogates by triethylene glycol.". Applied and environmental microbiology. https://doi.org/10.1128/aem.02335-25
Ga naar het volledige onderzoek ↗
[2]PubMed2022
Triethylene Glycol Can Be Predeployed as a Safe Virus-Killing Indoor Air Treatment.
Goldman E, Choueiri TK, Mainelis G et al.. (2022). "Triethylene Glycol Can Be Predeployed as a Safe Virus-Killing Indoor Air Treatment.". The Journal of infectious diseases. https://doi.org/10.1093/in
Ga naar het volledige onderzoek ↗
[3]Semantic Scholar2020
triethylene glycol
Triethylene Glycol. (2020). "triethylene glycol". Catalysis from A to Z. https://doi.org/10.1021/cen-v034n008.p776
Ga naar het volledige onderzoek ↗
[4]PubMed2020
Bioinformatics and Molecular Insights to Anti-Metastasis Activity of Triethylene Glycol Derivatives.
Malik V, Garg S, Afzal S et al.. (2020). "Bioinformatics and Molecular Insights to Anti-Metastasis Activity of Triethylene Glycol Derivatives.". International journal of molecular sciences. https://do
Ga naar het volledige onderzoek ↗
[5]PubMed2019
Inhalation toxicity of benzalkonium chloride and triethylene glycol mixture in rats.
Kwon D, Kwon JT, Lim YM et al.. (2019). "Inhalation toxicity of benzalkonium chloride and triethylene glycol mixture in rats.". Toxicology and applied pharmacology. https://doi.org/10.1016/j.taap.2019
Ga naar het volledige onderzoek ↗
[6]Semantic Scholar2010
Triethylene Glycol BW 112-27-6 _03-04-09_x
(2010). "Triethylene Glycol BW 112-27-6 _03-04-09_x".
[7]PubMed2007
Triethylene glycol HO(CH2CH2O)3H.
Ballantyne B, Snellings WM. (2007). "Triethylene glycol HO(CH2CH2O)3H.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.1220
Ga naar het volledige onderzoek ↗
[8]Semantic Scholar2006
Respiratory peripheral chemosensory irritation, acute and repeated exposure toxicity studies with aerosols of triethylene glycol
B. Ballantyne, William M. Snellings, J. C. Norris. (2006). "Respiratory peripheral chemosensory irritation, acute and repeated exposure toxicity studies with aerosols of triethylene glycol". Journal o
Ga naar het volledige onderzoek ↗
📚 Wetenschappelijke referenties (Chicago Author-Date) 9 refs · 2 baz

MOLECULE Bibliografie per CAS (live uit 13+ databases)

Bronnen: db:pubmed (6) · db:semantic_scholar (3)

  1. db:pubmed Desai G, Goldman E, Jordan W et al.. (2026). "Inactivation of airborne pathogen surrogates by triethylene glycol.". Applied and environmental microbiology. https://doi.org/10.1128/aem.02335-25 →
  2. db:pubmed Goldman E, Choueiri TK, Mainelis G et al.. (2022). "Triethylene Glycol Can Be Predeployed as a Safe Virus-Killing Indoor Air Treatment.". The Journal of infectious diseases. https://doi.org/10.1093/infdis/jiac394 →
  3. db:pubmed Malik V, Garg S, Afzal S et al.. (2020). "Bioinformatics and Molecular Insights to Anti-Metastasis Activity of Triethylene Glycol Derivatives.". International journal of molecular sciences. https://doi.org/10.3390/ijms21155463 →
  4. db:semantic_scholar Triethylene Glycol. (2020). "triethylene glycol". Catalysis from A to Z. https://doi.org/10.1021/cen-v034n008.p776 →
  5. db:pubmed Kwon D, Kwon JT, Lim YM et al.. (2019). "Inhalation toxicity of benzalkonium chloride and triethylene glycol mixture in rats.". Toxicology and applied pharmacology. https://doi.org/10.1016/j.taap.2019.114609 →
  6. db:semantic_scholar (2010). "Triethylene Glycol BW 112-27-6 _03-04-09_x".
  7. db:pubmed Ballantyne B, Snellings WM. (2007). "Triethylene glycol HO(CH2CH2O)3H.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.1220 →
  8. db:pubmed (2006). "Final report on the safety assessment of Triethylene Glycol and PEG-4.". International journal of toxicology. https://doi.org/10.1080/10915810600964642 →
  9. db:semantic_scholar B. Ballantyne, William M. Snellings, J. C. Norris. (2006). "Respiratory peripheral chemosensory irritation, acute and repeated exposure toxicity studies with aerosols of triethylene glycol". Journal of Applied Toxicology. https://doi.org/10.1002/jat.1160 →
Regelgevingsstatus van de stof
Deze stof is onderworpen aan reglementaire vereisten: beheer van gevaarlijke afvalstoffen (BDO-register). Details in de sectie "Regelgevingsstatus (REACH/ECHA/CLP)" en op de SDS. Regelgevingsinformatie — beperkt de aankoop in deze winkel niet.
🧮 StoichiometrierekenmachineMolGod_STOICH_1
🧪 Chemische gegevensMolGod_CHEMDATA_1
CAS-nummer
112-27-6
Molecuulformule
C6H14O4
Molaire massa
150.17 g/mol
IUPAC-naam (EN)
2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILES
C(COCCOCCO)O
InChIKey
ZIBGPFATKBEMQZ-UHFFFAOYSA-N
📚 Scientific literature (1 article)MolGod_LITSCI_1
Filteren:
Sorteren:
📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. topnienia
-9.4
Density
1.125

Source: PubChem, NIST WebBook. Last updated: date not confirmed

🔍 Externe identificatorenMolGod_EXTID_1
12 van 16 ID-systemen75%
DatabaseIdentificatorActies
CAS Registry Number112-27-6Openen →
PubChem CID8172[1]Openen →
InChIKeyZIBGPFATKBEMQZ-UHFFFAOYSA-N[1]Openen →
SMILESC(COCCOCCO)O[1]
EC Number203-953-2[2]Openen →
ChEMBLCHEMBL1235259[3]Openen →
DrugBankDB02327Openen →
HMDBHMDB0259193Openen →
ChemSpider13835895[4]Openen →
UNII (FDA)3P5SU53360Openen →
NSC Number (NCI)60758Openen →
WikiData QIDQ420630Openen →

Bronnen: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Wetenschappelijke referenties (Chicago Author-Date) (4 bronnen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider

Dalsza literatura

Publications thematically related to this CAS. They are not the source of any value given on this card.

Bibliografie (uitgebreid) (8)

  1. ★★★★★ CANONICAL_PAPERS 💰 Betaalmuur (waarschijnlijk) ❓ niet-geverifieerd Miranda A; Lopez-Blanco R; Lopes-Nunes J et al.. 2022. "Gallic Acid-Triethylene Glycol Aptadendrimers Synthesis, Biophysical Characterization and Cellular Evaluation." Pharmaceutics. link [geraadpleegd: 2026-09-23]
  2. ★★★★☆ CANONICAL_PAPERS 💰 Betaalmuur (waarschijnlijk) ❓ niet-geverifieerd Ballantyne B; Snellings WM. 2007. "Triethylene glycol HO(CH2CH2O)3H." Journal of applied toxicology : JAT. link [geraadpleegd: 2026-09-23]
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. 2007. "Triethylene glycol dicaprylate (triethylene glycol trioctanoate)." Encyclopedic Dictionary of Polymers: 1002-1002. https://doi.org/10.1007/978-0-387-30160-0_11883. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Triethylene Glycol.". https://doi.org/10.31003/uspnf_r1592_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "〈470〉 Determination of Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Polyethylene Glycol.". https://doi.org/10.31003/uspnf_m18655_02_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  7. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_10101_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  8. ★☆☆☆☆ OPENLIBRARY 🔓 OPEN Jefferson Chemical Company Incorporated.. 1964. "Technical brochure on ethylene glycol, diethylene glycol, triethylene glycol, tetraethylene glycol." The Company. link [geraadpleegd: 2026-09-21] CC0 (metadata)
📡 Spectroscopie — CAS 112-27-6MolGod_SPECHUB_MAIN
📊 Databases met spectroscopische spectra — inline-gegevens 9 bronnen MolGod_SPECDB_2

Spectra worden op aanvraag opgehaald uit 9 bronnen. Elk spectrum wordt opgeslagen in onze database — de volgende keer openen = geen enkele aanvraag naar de externe API. Download JCAMP-DX / CSV / PNG bij elk spectrum zonder te zoeken.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Klik om het spectrum te laden
🔗 Bron
— punten
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ Klik om het spectrum te laden
🔗 Bron
— punten
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Klik om het spectrum te laden
🔗 Bron
— punten
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Klik om het spectrum te laden
🔗 Bron
— punten
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Klik om het spectrum te laden
🔗 Bron
— punten
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Referentiebron — geen openbare API. Openen in een externe database:

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

Referentiebron — geen openbare API. Openen in een externe database:

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

Referentiebron — geen openbare API. Openen in een externe database:

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

Referentiebron — geen openbare API. Openen in een externe database:

🔗 DOAJ →
📚 DOAJ — doaj.org

De gegevens worden eenmalig opgehaald (JCAMP-DX-parser) en opgeslagen in de lokale database van de plug-in. Geen dubbele downloads, geen NIST-verzoeken bij volgende keren openen. Licenties worden gerespecteerd (alleen een deeplink en een eigen visualisatie worden gepubliceerd).

🔬 Interactieve spectra (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Gegevens worden live opgehaald uit meerdere bronnen (priority-chain). JCAMP-DX / CSV / PNG beschikbaar om te downloaden onder elk spectrum.

IR — Fourier-transform infrarood

IR — Fourier-transform infrarood wordt geladen…

MS — massaspectrometrie (EI 70eV)

MS — massaspectrometrie (EI 70eV) wordt geladen…

Structurele eigenschappenMolGod_STRUCT3D_1

Structurele gegevens worden geladen...

❓ Veelgestelde vragen (6)MolGod_FAQ_1
What is the melting point of 112-27-6?
The melting point of 112-27-6 is -8.398773.
Nuttig?
What is the boiling point of 112-27-6?
The boiling point of 112-27-6 is 285.
Nuttig?
What is the density of 112-27-6?
The density of 112-27-6 is 1.125.
Nuttig?
What is 112-27-6?
112-27-6 (CAS 112-27-6) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Nuttig?
What is the CAS number of 112-27-6?
The CAS number for 112-27-6 is 112-27-6. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Nuttig?
How should 112-27-6 be stored?
112-27-6 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Nuttig?
➕ Stel een vraag voor
Structuurbestanden downloadenMolGod_STRDL_1

Moleculaire structuurbestanden uit de PubChem-database (NIH). Compatibel met programma's: Avogadro, PyMOL, Jmol, ChemDraw.

Bron: PubChem, National Library of Medicine (NIH). CID: 8172

🔄 Omrekenaar voor concentratie-eenheden LIVE MolGod_UNITCONV_1

Voer de concentratie Triethylene Glycol in een willekeurige eenheid in — de rest wordt automatisch berekend.

MW: 150.17 g/mol · IUPAC Gold Book ↗

⚗️ Conversieformules + citaten (per formule)
ConversieFormuleNauwkeurigheidBron
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliografie (8 gezaghebbende bronnen)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
Vergelijkbare moleculaire structurenMolGod_SIMSTR_1

Vergelijkbare structuren worden geladen...

🧪 Wizard voor het bereiden van oplossingen WIZARD MolGod_PREP_1
① Selecteer concentratie
② Doelvolume
③ Oplosmiddel

Berekeningen volgens: IUPAC Gold Book ↗, Merck ↗

Computationele chemieMolGod_COMPCHEM_1

Computationele gegevens worden geladen...

🛡️ Veiligheid — CAS 112-27-6MolGod_SAFEHUB_MAIN
Mededeling over gegevensbeperkingen. De veiligheidsinformatie op deze pagina is uitsluitend ter informatie en vervangt geen volledig veiligheidsinformatieblad (SDS). Raadpleeg vóór gebruik van het product het actuele veiligheidsinformatieblad van de fabrikant en de GHS/CLP-richtlijnen. De CLP-indeling geldt voor de zuivere bulkstof, niet voor commerciële formuleringen.

GHS/CLP-indeling — Verordening (EG) nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠ Waarschuwing (Warning)
GHS07 — Irriterend / schadelijk
GHS07 Irriterend / schadelijk

🚨 Gevarenaanduidingen (H)

  • H335 — Kan irritatie van de luchtwegen veroorzaken.

🛡 Voorzorgsmaatregelen (P)

  • P261 — Inademing van stof/rook/gas/nevel/dampen/spuitnevel vermijden.

⚠ Indeling op basis van een consensus van bronnen (PubChem / kennisgevingen van leveranciers) — niet geverifieerd tegen de geharmoniseerde indeling in bijlage VI (CLP). De omvang van de gevaren kan ruimer zijn dan de officiële indeling; verifieer vóór gebruik aan de hand van het actuele veiligheidsinformatieblad van de leverancier.

Vertalingen: CLP-verordening (EG) 1272/2008, Bijlage III en IV. Gegevens: PubChem/NLM.

📚 Geconsolideerde wetenschappelijke referenties — Chicago Author-Date 10 bronnen

Referenties verzameld uit alle tabbladen van de Safety Hub. CAS: 112-27-6 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Regelgeving
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

Tabbladen met eigen referenties (Emergency, PPE, Storage, Waste) bevatten aanvullende bibliografische vermeldingen binnen hun respectieve secties.

📈 Analytische statistiek (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Plak een reeks herhaalde metingen (CSV of één getal per regel). De calculator berekent het gemiddelde, de standaardafwijking en 95% CI, en detecteert uitschieters (Grubbs + Dixon Q).

Scheidingsteken: komma, spatie, tab, nieuwe regel. Minimaal 3 metingen.
📐 Statistische formules
  • x̄ = Σxᵢ / n — rekenkundig gemiddelde
  • s² = Σ(xᵢ - x̄)² / (n-1) — steekproefvariantie
  • s = √s² — standaardafwijking
  • RSD% = (s / x̄) × 100% — relatieve standaardafwijking
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs-test
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Bron: ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Bufferrecept-calculator UNIEK
Literatuur: pKa-waarden uit Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Kies een buffer uit de lijst van 20 populaire systemen → voer de streef-pH in → ontvang een exact recept met de af te wegen massa's.

Stap 1: Kies een buffersysteem

📜 Receptgeschiedenis (laatste 10)
Farmacologische status

Prekliniczny

Fase I
Fase II
Fase III
Goedgekeurd

Preklinisch — geen gegevens uit onderzoek bij mensen.

ChEMBL CHEMBL1235259 ↗

Bibliografie (uitgebreid) (6)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. 2007. "Triethylene glycol dicaprylate (triethylene glycol trioctanoate)." Encyclopedic Dictionary of Polymers: 1002-1002. https://doi.org/10.1007/978-0-387-30160-0_11883. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Triethylene Glycol.". https://doi.org/10.31003/uspnf_r1592_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "〈470〉 Determination of Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Polyethylene Glycol.". https://doi.org/10.31003/uspnf_m18655_02_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_10101_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  6. ★☆☆☆☆ OPENLIBRARY 🔓 OPEN Jefferson Chemical Company Incorporated.. 1964. "Technical brochure on ethylene glycol, diethylene glycol, triethylene glycol, tetraethylene glycol." The Company. link [geraadpleegd: 2026-09-21] CC0 (metadata)
📅 Project Planner — Lab Experiment Manager NIEUW

Plan uw volledige laboratoriumproject: voeg experimenten toe met reagentia, replicaten en duur. U ontvangt een Gantt-diagram, een boodschappenlijst (met links naar de winkel!), een budget met 10% marge en een GHS-risicomatrix.

🧪 Oplosbaarheid en compatibiliteit met oplosmiddelen MolGod_SOLUB_1
Molecuul
Triethylene Glycol
Formule
C6H14O4
logP (XLogP3)
-1.60
Massa (g/mol)
150.17
Polariteit
Hydrofiel (polair)

⚠️ GC-schatting (Hoftyzer–Van Krevelen). Geen HSP-literatuurgegevens voor deze CAS — nauwkeurigheid ±2 MPa½. Experimenteel verifiëren.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

Oplosmiddel Compat. Ra Visueel GC-MS HPLC Toepassingen Referenties
Water (H₂O)miscible—
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)——brak podstawy✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)——brak podstawy✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone——brak podstawy✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)——brak podstawy✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO——brak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF——brak podstawy✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)——brak podstawy✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)——brak podstawy✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane——brak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene——brak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Wetenschappelijke referenties voor oplosmiddelen (Chicago Author-Date) — klik om uit te vouwen

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Oplosbaarheidstheorie (toegepast bij de voorspelling van compatibiliteit):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP-triplet (dD, dP, dH) + Ra-formule.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Volledige tabellarische set van 250+ oplosmiddelen (ε, μ, doniciteit, acceptorgetallen).
  8. PubChem Compound Database — CAS 112-27-6 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Volledige bibliografie in het accordeon REFERENTIES (onderaan de pagina) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Controleer de reactiecompatibiliteit MolGod_RXNCOMP_1
1 0 0
Gezondheid: 1/4
Ontvlambaarheid: 0/4
Reactiviteit: 0/4
Volgens NFPA 704 / berekend uit H-codes

Controleer of Triethylene Glycol compatibel is met een ander reagens

📦 Opslagcompatibiliteitsmatrix
Zuren Basen Oxidatoren Ontvlambaar Giftig Gazy
Zuren ✓ ✗ ✗ ✗ ⚠ ✗
Basen ✗ ✓ ⚠ ⚠ ⚠ ⚠
Oxidatoren ✗ ⚠ ✓ ✗ ⚠ ✗
Ontvlambaar ✗ ⚠ ✗ ✓ ⚠ ✗
Giftig ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Samen te bewaren · ⚠ Voorzichtig · ✗ NIET samen bewaren · OSHA Chemical Segregation ↗

Compatibiliteitsgegevens uit: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratoriumcalculators (8) MolGod_LABCALC_1
Verdunning (C₁V₁=C₂V₂)
Molariteit (M=n/V)
pH-buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Mol
Concentratie % → M
ppm → mg/L
Temperatuur C↔F↔K

Geverifieerde formules: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopische spectradatabases MolGod_SPECDB_3
📋 Generator van laboratoriumprotocollen MolGod_PROTOCOL_1

Protocol gegenereerd op basis van: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etikettengenerator (QR) MolGod_LABEL_1
Triethylene Glycol• Triglycol / 2,2'-Ethylenedioxydiethanol• IUPAC: 2-[2-(2-hydroxyethoxy)ethoxy]ethanol• CAS: 112-27-6• EC: 203-953-2• Formule: C6H14O4• Massa: 150.17 g/molWAARSCHUWINGGHS-GEVARENAANDUIDINGEN:(zelfclassificatie leveranciers — niet-bindend)H335: Kan irritatie van de luchtwegen veroorzaken.P261: Inademing van stof/rook/gas/nevel/dampen/spuitnevel vermijden.Uitsluitend voor laboratoriumgebruik!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Radardiagram van drug-likeness (Lipinski Ro5 / Veber). Groene zone = overeenstemming met de criteria.

Voorspellende gegevens — eigenschappen berekend in silico (SMILES/RDKit). Deze vervangen geen klinische studies. Niet gebruiken voor de beoordeling van geneesmiddelen zonder experimentele verificatie.

MW150.2LogP-1.6HBD2HBA4RotB7TPSA58.9 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=150, LogP=-1.6)✗ REOS (MW=150)✗ Lead-like Ro3 (HBA=4, RotB=7)
EigenschapWaardeBeoordeling
Absorptie (GI)hoog✓
BBB-permeabiliteitnee
Biobeschikbaarheid (Daina 2017)
55%
CYP450-profielCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-waarschuwingen0✓
Brenk-waarschuwingen0✓
pKa (pH 7.4)7 (heuristic)
⚠ Toxicologie (pkCSM):ongeldig pkCSM-antwoord
hERG (cardiotox.)—
P-gp-substraat—
Ames-mutageniteit—
DILI (hepatotox.)—
LogS (wateroplosb.)—
Bronnen (ADMET-methodologie)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. Desai G, Goldman E, Jordan W et al.. (2026). "Inactivation of airborne pathogen surrogates by triethylene glycol.". Applied and environmental microbiology. https://doi.org/10.1128/aem.02335-25
  22. Goldman E, Choueiri TK, Mainelis G et al.. (2022). "Triethylene Glycol Can Be Predeployed as a Safe Virus-Killing Indoor Air Treatment.". The Journal of infectious diseases. https://doi.org/10.1093/infdis/jiac394
  23. Malik V, Garg S, Afzal S et al.. (2020). "Bioinformatics and Molecular Insights to Anti-Metastasis Activity of Triethylene Glycol Derivatives.". International journal of molecular sciences. https://doi.org/10.3390/ijms21155463
  24. Triethylene Glycol. (2020). "triethylene glycol". Catalysis from A to Z. https://doi.org/10.1021/cen-v034n008.p776
  25. Kwon D, Kwon JT, Lim YM et al.. (2019). "Inhalation toxicity of benzalkonium chloride and triethylene glycol mixture in rats.". Toxicology and applied pharmacology. https://doi.org/10.1016/j.taap.2019.114609
  26. (2010). "Triethylene Glycol BW 112-27-6 _03-04-09_x".
  27. Ballantyne B, Snellings WM. (2007). "Triethylene glycol HO(CH2CH2O)3H.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.1220
  28. (2006). "Final report on the safety assessment of Triethylene Glycol and PEG-4.". International journal of toxicology. https://doi.org/10.1080/10915810600964642
  29. B. Ballantyne, William M. Snellings, J. C. Norris. (2006). "Respiratory peripheral chemosensory irritation, acute and repeated exposure toxicity studies with aerosols of triethylene glycol". Journal of Applied Toxicology. https://doi.org/10.1002/jat.1160
  30. Malik V, Garg S, Afzal S et al. 2020. "Bioinformatics and Molecular Insights to Anti-Metastasis Activity of Triethylene Glycol Derivatives." International journal of molecular sciences. DOI: 10.3390/ijms21155463. [DOI ↗]
  31. Ohashi M, Tamura A, Yui N. 2021. "Terminal Structure of Triethylene Glycol-Tethered Chains on β-Cyclodextrin-Threaded Polyrotaxanes Dominates Temperature Responsivity and Biointeractions." Langmuir : the ACS journal of surfaces and colloids. DOI: 10.1021/acs.langmuir.1c01894. [DOI ↗]
  32. Ballantyne B, Snellings WM. 2007. "Triethylene glycol HO(CH2CH2O)3H." Journal of applied toxicology : JAT. DOI: 10.1002/jat.1220. [DOI ↗]
  33. Vassiliadis J, Graudins A, Dowsett RP. 1999. "Triethylene glycol poisoning treated with intravenous ethanol infusion." Journal of toxicology. Clinical toxicology. DOI: 10.1081/clt-100102455. [DOI ↗]
  34. 2007. "Triethylene glycol dicaprylate (triethylene glycol trioctanoate)." Encyclopedic Dictionary of Polymers. DOI: 10.1007/978-0-387-30160-0_11883. [DOI ↗]
  35. Anonymous. 2007. "Triethylene glycol dicaprylate (triethylene glycol trioctanoate)." Encyclopedic Dictionary of Polymers: 1002-1002. https://doi.org/10.1007/978-0-387-30160-0_11883. [DOI ↗]
  36. "Triethylene Glycol." DOI: 10.31003/uspnf_r1592_01_01. [DOI ↗]
  37. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances." DOI: 10.31003/uspnf_m6557_01_01. [DOI ↗]
  38. "〈470〉 Determination of Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Polyethylene Glycol." DOI: 10.31003/uspnf_m18655_02_01. [DOI ↗]
  39. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances." DOI: 10.31003/uspnf_m6557_10101_01. [DOI ↗]
  40. "〈470〉 Determination of Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Polyethylene Glycol." DOI: 10.31003/uspnf_m18655_10101_01. [DOI ↗]
  41. "Test Methods for Odor of Ethylene Glycol, Diethylene Glycol, Triethylene Glycol, Propylene Glycol, and Dipropylene Glycol and Taste of Propylene Glycol." DOI: 10.1520/e1075-85r04. [DOI ↗]
  42. "Test Methods for Odor of Ethylene Glycol, Diethylene Glycol, Triethylene Glycol, Propylene Glycol, and Dipropylene Glycol and Taste of Propylene Glycol." DOI: 10.1520/e1075-85r97. [DOI ↗]
  43. Anonymous. "Triethylene Glycol.". https://doi.org/10.31003/uspnf_r1592_01_01. [DOI ↗]
  44. Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_01_01. [DOI ↗]
  45. Anonymous. "〈470〉 Determination of Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Polyethylene Glycol.". https://doi.org/10.31003/uspnf_m18655_02_01. [DOI ↗]
  46. Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_10101_01. [DOI ↗]
  47. Jefferson Chemical Company Incorporated.. 1964. "Technical brochure on ethylene glycol, diethylene glycol, triethylene glycol, tetraethylene glycol." The Company. ↗
  48. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  49. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  50. Goldman E, Choueiri TK, Mainelis G et al. 2022. "Triethylene Glycol Can Be Predeployed as a Safe Virus-Killing Indoor Air Treatment." The Journal of infectious diseases. DOI: 10.1093/infdis/jiac394. [DOI ↗]
  51. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  52. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  53. Kaushik MK, Kaul SC, Wadhwa R et al. 2017. "Triethylene glycol, an active component of Ashwagandha (Withania somnifera) leaves, is responsible for sleep induction." PloS one. DOI: 10.1371/journal.pone.0172508. [DOI ↗]
  54. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  55. Changsheng Yang, Yankai Sun, Zhenli Qin et al. 2014. "Isobaric Vapor–Liquid Equilibrium for Four Binary Systems of Ethane-1,2-diol, Butane-1,4-diol, 2-(2-Hydroxyethoxy)ethan-1-ol, and 2-[2-(2-Hydroxyethoxy)ethoxy]ethanol at 10.0 kPa, 20.0 kPa, and 40.0 kPa." Journal of Chemical & Engineering Data. DOI: 10.1021/je401020e. [DOI ↗]
  56. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  57. PubMed PMID nchem.17122546B-comp3c. (Metadata fetch failed.) ↗
  58. PubMed PMID PubChem. (Metadata fetch failed.) ↗
  59. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  60. "Volumetric, Acoustic and Refractive Behavior of Acid Gas Absorbers: NVinyl-2-pyrrolidinone and Glycol Ethers (2-(2-Ethoxyethoxy)ethanol, 2(2-Butoxyethoxy)ethanol and 2(2-(2-Methoxyethoxy)ethoxy)ethanol)." DOI: 10.1021/acs.jced.2c00693.s001. [DOI ↗]
  61. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  62. Alberta. Alberta Environment. 2010. "Soil and groundwater remediation guidelines for diethyelene glycol and triethylene glycol." Alberta Environment. ↗
  63. 2023. "Disubstituted octahydropyrrolo[3,4-c]pyrroles as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  64. 2021. "Disubstituted octahydropyrrolo[3,4-C]pyrroles as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  65. 2017. "Disubstituted octahydropyrrolo [3,4-C] pyrroles as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  66. 2014. "Disubstituted octahydropyrrolo[3,4-c]pyrroles as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  67. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  68. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  69. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗
🧪 Assistent voor bereiding van oplossingen (Smart Prep) MolGod_PREP_2

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📚 Overzicht van de wetenschappelijke literatuur — CAS 112-27-6MolGod_LITHUB_MAIN
⭐ Belangrijkste bevindingen (wetenschappelijke literatuur) 8 publicaties
🏆 CAS 112-27-6 — multi-criteria ranking (W12): 30% citaties · 20% recentheid · 20% onderwerp · 15% historisch · 15% open access.
  1. #1
    Goldman E, Choueiri TK, Mainelis G et al. (2022) · The Journal of infectious diseases
    Waarom het belangrijk is: Open access
    SCORE 5.85 Farmacologie Open Access DOI ↗ PubMed ↗
  2. #2
    Malik V, Garg S, Afzal S et al. (2020) · International journal of molecular sciences
    Waarom het belangrijk is: Open access
    SCORE 5.25 Mechanisme Open Access DOI ↗ PubMed ↗
  3. #3
    Miranda A; Lopez-Blanco R; Lopes-Nunes J et al. (2022) · Pharmaceutics
    Waarom het belangrijk is: Verplicht citaat (canon)
    SCORE 4.4 Mechanisme MUST-CITE DOI ↗
  4. #4
    Kaushik MK, Kaul SC, Wadhwa R et al. (2017) · PloS one
    Waarom het belangrijk is: Open access
    SCORE 4.35 Mechanisme Open Access DOI ↗ PubMed ↗
  5. #5
    Ohashi M, Tamura A, Yui N (2021) · Langmuir : the ACS journal of surfaces and colloids
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 4.1 Mechanisme DOI ↗ PubMed ↗
  6. #6
    Kim J; Kim S; Shin DS et al. (2018) · Journal of peptide science : an official publication of the European Peptide Society
    Waarom het belangrijk is: Verplicht citaat (canon)
    SCORE 3.2 Industrie MUST-CITE DOI ↗
  7. #7
    Ballantyne B; Snellings WM (2007) · Journal of applied toxicology : JAT
    Waarom het belangrijk is: Verplicht citaat (canon) · overzichtsartikel
    SCORE 0 Overzicht MUST-CITE DOI ↗
  8. #8
    Vassiliadis J, Graudins A, Dowsett RP (1999) · Journal of toxicology. Clinical toxicology
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 0 Mechanisme DOI ↗ PubMed ↗
🔬 HPLC — methoden en parameters — CAS 112-27-6MolGod_HPLCHUB_MAIN
📈 HPLC-gradiënt — optimalisator (LSS) SJABLOON

Gradiënt gebaseerd op PubChem XLogP3 + LSS (Snyder et al. 2010, hfdst. 9).

  • Kolom: C18
  • Buffer: phosphate
  • Debiet: 1 mL/min
  • logP: -1.6 (PubChem XLogP3)
  • Ramp: 5% → 95% B, 10 min
  • Totale analysetijd: 23 min
t (min) %A %B flow (mL/min) Opmerking
0 95 5 1 start (evenwicht)
2 95 5 1 einde van de initiële hold
12 5 95 1 einde van de LSS-ramp
17 5 95 1 kolomspoeling
18 95 5 1 terug naar init
23 95 5 1 her-equilibratie
📚 Wetenschappelijke referenties (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/112-27-6

📐 Kolomafmetingen — van Deemter-calculator N=12,466

Formule: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Afmetingen150 × 4.6 mm, 5 µm
Theoretische schotels (N)12,466
N bij u_opt12,500
HETP (huidig)12.032 µm
Min. HETP12 µm
Lineaire snelheid (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Tegendruk (ΔP)42.1 bar
Analysetijd (dood volume)2.49 min
📚 Wetenschappelijke referenties (Chicago Author-Date)
  1. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/112-27-6

🧪 Mobiele fase — compatibiliteitsmatrix MISCIBLE
Component Naam UV-cutoff (nm) P' Detectoren
Oplosm. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Oplosm. Water 190 10.2 UV, MS, ELSD, RID, FLD
Buffer Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detector: UV — compatibel met beide oplosmiddelen.

📚 Wetenschappelijke referenties (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

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Molecuulspecifieke scenario's, probleemoplossing en literatuurverwijzingen

Molecular Predictor

The predicted parameters for this molecule (CAS 112-27-6) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
-2.8 min
Range: 0.5 – -3.64
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 3.33 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

Echt chemicusprobleem

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 nm?

Hoe wij dit oplossen

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

3

Consumption Calculator

4

Shopping List

One-click add to cart

Interactieve calculator

Deep Education

De chemie van de mobiele fase begrijpen

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

—
Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika——
Total/quarter——

2. Kolumna — z guard vs bez

—
Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj—
Main column lifetime2000 inj500 inj
Columns / quarter——
Guards / quarter——
Downtime wymiany (h)——
Total/quarter——

3. Method development — SOP vs scratch

—
Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)——

4. Fast gradient (high-throughput) — ROI

—
Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift——
Shifts potrzebnych——
Koszt pracy——
Savings——
Total annual savings: —

Veelgestelde vragen

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=150.17, CAS 112-27-6) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

Gradient Problem From The Lab

Rt shift between days (±0.3 min)

Every morning the first 5 injections have Rt 8.2 min. Then 8.5 min. Then 8.2 again the next day. Why?

Our Gradient Strategy

  • Initial hold 0–2 min @ 5% B — sample adsorbs on the head
  • Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
  • Final hold 15–20 min @ 95% B — elute strongly retained
  • Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#Time%B start%B endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

—
Slope (Δ%B/min)
—
Gradient volume (mL)
—
Dwell vol estimate (mL)
—
k*·t0 (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t0 ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.

Veelgestelde vragen

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 2-[2-(2-hydroxyethoxy)ethoxy]ethanol (logP=) → szacunkowe Rt=— min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

Column Choice Dilemma

Eksport chromatogramu do raportu

Your boss wants a PNG of the chromatogram for a presentation. You only have ChemStation with a .ch file. How to get from .ch → PNG?

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

Veelgestelde vragen

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=150.17 (CAS 112-27-6) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

Detection Gotcha

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 nm?

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja baseline drift

Alternative Detectors

  • RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
  • ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
  • LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
  • CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

Validation Reality Check

Auto-dilution dla high-range samples

80% of samples in spec, 20% out-of-range (>120%). Manual re-dilution = 2h per day. How to automate it with the autosampler?

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) — 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 — 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol — Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) — 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min — 1.0 mL/min
Temperatura 30°C 25°C — 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) — DAD 210/254 nm
Runtime 23 min 30 min — 25 min
Rs (typ.) 2.3 ≥ 2.0 — 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie — Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run — ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Veelgestelde vragen

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla 2-[2-(2-hydroxyethoxy)ethoxy]ethanol (CAS 112-27-6) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

Prep Mistakes That Ruined The Run

Your First HPLC Analysis Ever

Jesteś na 2. roku chemii. Professor powiedział: "Przeanalizuj tę próbkę kwasu benzoesowego". Nigdy nie używałaś HPLC. W labie stoi Agilent 1260, ale nikt nie wie jak go włączyć.

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Forensische analyse — echte faalverhalen Geleerde lessen

Echte missers van chemici — wat er gebeurde, wat hielp, wat te vermijden.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
Wat er gebeurde:

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

💡 Lekcja:

The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
Wat er gebeurde:

I ran the method exactly as written. Main peak Tf = 2.8 (should be <1.5). Integration impossible. I repeated it 6× — always tailing.

💡 Lekcja:

Causes: (1) buffer pH 8.2 instead of 7.0, (2) 2-month-old buffer (bacteria!), (3) C8 column instead of C18. Fix: fresh buffer pH 7.0 + switch to C18 → Tf 1.2, Rs 1.9→2.3.

Ask about this method

Hoi — ik ben getraind op alle scenario's, FAQ en literatuur voor deze methode. Vraag me alles.

Share your scenario

Do you have experience with this method? A problem you solved? A mishap you want to spare others? Write to us — after moderator approval it will appear here as „real case".

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 112-27-6). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
PPG (400/700/1000/2000/3000/4000)
Ta sama kategoria · Ta sama kategoria produktu
1,1′-Oxydi-2-propanol
Ta sama kategoria · Ta sama kategoria produktu
🧪
N-Hexyl alcohol
Ta sama kategoria · Ta sama kategoria produktu
2-Methyl-1,3-Propanediol (MPO)
Ta sama kategoria · Ta sama kategoria produktu
PEG (350/400/600/800/1000/2000)
Ta sama kategoria · Ta sama kategoria produktu
📄 Analysecertificaten (CoA) CAS 112-27-6 geen MolGod_COA_2

Geen certificaten voor dit product in de database.

📚 Wetenschappelijke referenties (Chicago Author-Date) — klik om uit te klappen

Standaarden voor batchbeheer en laboratoriumcertificering — 13 onafhankelijke bronnen (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

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📜 Octrooien (openbare metadata) geen gegevens MolGod_PATENT_2

Er zijn op dit moment geen openbare octrooimetadata voor deze stof gevonden in Crossref / OpenAlex. De gegevens worden automatisch aangevuld na de volgende cacheverversing (24h).

📚 Referenties (Chicago Author-Date) — klik om uit te klappen
  1. Anonymous. 2007. "Triethylene glycol dicaprylate (triethylene glycol trioctanoate)." Encyclopedic Dictionary of Polymers: 1002-1002. https://doi.org/10.1007/978-0-387-30160-0_11883.
  2. Anonymous. "Triethylene Glycol.". https://doi.org/10.31003/uspnf_r1592_01_01.
  3. Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_01_01.
  4. Anonymous. "〈470〉 Determination of Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Polyethylene Glycol.". https://doi.org/10.31003/uspnf_m18655_02_01.
  5. Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_10101_01.
  6. Jefferson Chemical Company Incorporated.. 1964. "Technical brochure on ethylene glycol, diethylene glycol, triethylene glycol, tetraethylene glycol." The Company.
  7. Desai G, Goldman E, Jordan W et al.. (2026). "Inactivation of airborne pathogen surrogates by triethylene glycol.". Applied and environmental microbiology. https://doi.org/10.1128/aem.02335-25
  8. Goldman E, Choueiri TK, Mainelis G et al.. (2022). "Triethylene Glycol Can Be Predeployed as a Safe Virus-Killing Indoor Air Treatment.". The Journal of infectious diseases. https://doi.org/10.1093/infdis/jiac394
  9. Malik V, Garg S, Afzal S et al.. (2020). "Bioinformatics and Molecular Insights to Anti-Metastasis Activity of Triethylene Glycol Derivatives.". International journal of molecular sciences. https://doi.org/10.3390/ijms21155463
  10. Triethylene Glycol. (2020). "triethylene glycol". Catalysis from A to Z. https://doi.org/10.1021/cen-v034n008.p776
  11. Kwon D, Kwon JT, Lim YM et al.. (2019). "Inhalation toxicity of benzalkonium chloride and triethylene glycol mixture in rats.". Toxicology and applied pharmacology. https://doi.org/10.1016/j.taap.2019.114609
  12. (2010). "Triethylene Glycol BW 112-27-6 _03-04-09_x".
  13. Ballantyne B, Snellings WM. (2007). "Triethylene glycol HO(CH2CH2O)3H.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.1220
  14. (2006). "Final report on the safety assessment of Triethylene Glycol and PEG-4.". International journal of toxicology. https://doi.org/10.1080/10915810600964642
  15. B. Ballantyne, William M. Snellings, J. C. Norris. (2006). "Respiratory peripheral chemosensory irritation, acute and repeated exposure toxicity studies with aerosols of triethylene glycol". Journal of Applied Toxicology. https://doi.org/10.1002/jat.1160
  16. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  17. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  18. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  19. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  20. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  21. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  22. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  23. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
  24. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  25. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  26. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  27. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/112-27-6?status=active&limit=10

Bibliografie (uitgebreid) (6)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. 2007. "Triethylene glycol dicaprylate (triethylene glycol trioctanoate)." Encyclopedic Dictionary of Polymers: 1002-1002. https://doi.org/10.1007/978-0-387-30160-0_11883. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Triethylene Glycol.". https://doi.org/10.31003/uspnf_r1592_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "〈470〉 Determination of Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Polyethylene Glycol.". https://doi.org/10.31003/uspnf_m18655_02_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "〈469〉 Ethylene Glycol, Diethylene Glycol, and Triethylene Glycol in Ethoxylated Substances.". https://doi.org/10.31003/uspnf_m6557_10101_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  6. ★☆☆☆☆ OPENLIBRARY 🔓 OPEN Jefferson Chemical Company Incorporated.. 1964. "Technical brochure on ethylene glycol, diethylene glycol, triethylene glycol, tetraethylene glycol." The Company. link [geraadpleegd: 2026-09-21] CC0 (metadata)
Gegevens van PubChemBron: PubChem (NIH) · ChEMBL
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📚 REFERENTIES (Verzamelde bibliografie, Chicago Author-Date) 120 items

Alle wetenschappelijke bronnen die in de accordeons hierboven voor CAS 112-27-6 worden geciteerd.Formaat: Chicago Manual of Style 17e ed., Author-Date-systeem.

🗄️ Wetenschappelijke databanken

  1. NIST. n.d. NIST Chemistry WebBook: CAS 112-27-6. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=112-27-6.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 112-27-6. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 112-27-6. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=112-27-6.

📐 Standaarden / Richtlijnen

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
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📖 Boeken

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  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Wetenschappelijke artikelen (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
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