Styreen (CAS 100-42-5) is een chemische verbinding met de brutoformule C8H8 en een molmassa van 104.15 g/mol. Chemische gegevens van PubChem (National Institutes of Health, USA).

Wat is het CAS-nummer van Styreen?

Het CAS-nummer (Chemical Abstracts Service) van Styreen is 100-42-5.

Wat is de chemische formule van Styreen?

De brutoformule van Styreen is C8H8. IUPAC-naam: styrene.

Waar Styreen (CAS 100-42-5) kopen?

Styreen (CAS 100-42-5) is verkrijgbaar in de winkel Eapearl Chemical: https://epchems.online/products/ethanol/. Actuele prijs- en beschikbaarheidsinformatie vindt u op de productpagina.

Ethanol

Et OH

CAS 100-42-5 EC 202-851-5 C8H8 Precursor CLP Danger

📄 Veiligheidsinformatieblad downloaden (PDF)

MolGod_SDSCARD_1

REACH 2020/878

v1 · 22.09.2026

Specification

Product Name	Ethanol
Other Names	Et OH
CAS No.	100-42-5
EINECS No.	202-851-5
MF	C8H8
Molecular weight	104.15
Purity	99%
Appearance	Colorless oily liquid
Density	0.906 g/mL at 25 °C
Melting point	145-146 °C (lit.)
Boiling point	-31 °C (lit.)
Vapour pressure	88°F

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

Danger

Harmonised classification (EU) — ECHA Annex VI (harmonised, ATP 23; 2026-07-07)

H226 Flammable liquid and vapour
H361d Suspected of damaging the unborn child
H332 Harmful if inhaled
H372 Causes damage to organs through prolonged or repeated exposure
H315 Causes skin irritation
H319 Causes serious eye irritation

European Chemicals Agency. "styrene, Index No. 601-026-00-0." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Packaging and shipping

Drum160 kg

IBC Drum1127 kg

ISO tank (20ft)24–26 m³

ISO tank (40ft)48–50 m³

Styrene, with the chemical formula C₈H₈, is a colorless transparent liquid with a distinctive aromatic smell. It is an essential basic organic raw material in the petrochemical industry chain. The ethylene group in its molecule is conjugated with the benzene ring, making it highly reactive. It can slowly polymerize at room temperature, so stabilizers (such as p-tolyl catechol) are usually added to industrial products to maintain stability. As the fourth largest derivative of ethylene after polyethylene, polyvinyl chloride, and ethylene oxide, styrene is the core monomer for synthesizing various high-performance plastics, rubbers, and resins. It is hailed as the “cornerstone” of modern polymer materials.

Styrene, a key raw material solution provider in the petrochemical industry, offers support for the entire industrial chain applications such as synthetic rubber and fiberglass reinforced plastic.

Product Description

Anhui Eapearl Chemical Co., Ltd. relies on a mature supply chain system and strict quality control to provide customers with high-quality styrene products, serving a wide range of downstream industries from general plastics to high-end engineering materials.

Basic Product Characteristics

Physical Properties: At room temperature, it is a colorless transparent oily liquid with a density of approximately 0.906 g/cm³, a boiling point of 145.2 °C, and a flash point of 31.1 °C. It is insoluble in water and readily soluble in most organic solvents such as ethanol and ether.

Chemical Properties: It contains active vinyl groups, which are prone to polymerization, copolymerization, etc. and is an ideal monomer for the production of numerous high molecular materials.

Safety and Health: Styrene is flammable. Its vapor can form an explosive mixture with air. The International Agency for Research on Cancer (IARC) classifies it as a 2B category (possibly carcinogenic to humans). During storage, transportation, and use, strict safety procedures must be followed to ensure ventilation and personal protection.

Styrene, a key raw material solution provider in the petrochemical industry, offers support for the entire industrial chain applications such as synthetic rubber and fiberglass reinforced plastic.

Delivery&Payment method

Styrene, a key raw material solution provider in the petrochemical industry, offers support for the entire industrial chain applications such as synthetic rubber and fiberglass reinforced plastic.

Frequently asked

In what packaging is Ethanol shipped?

Standard formats are Drum (160 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 Ethanol?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Ethanol

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Trichloroethylene

PCE

CAS 127-18-4 99.5% Precursor Warning

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LABSA 96%

Precursor

🧬 3D-molecuulvisualisator

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 100-42-5MolGod_PROPHUB_MAIN

📊 Fysisch-chemische eigenschappen

Snel overzicht

Formule: C₈H₈

MW: 104.15 g/mol

CAS: 100-42-5

🔬 Geavanceerde eigenschappen

Chemische identificatoren

SMILES: C=CC1=CC=CC=C1

Laatst bijgewerkt: niet bevestigd

Eigenschap	Waarde	Eenheid	Conditions	Source
Smeltpunt	-30.6 ^[1]^[2]	°C	decomp.	PubChem PUG-View (2026)
Kookpunt	decomposes ^[1]^[2]	—	przed wrzeniem (decomp.)	PubChem PUG-View (2026)
Wateroplosbaarheid	0.3 ^[1]	g/L	25°C	PubChem PUG-View (2026)
Dichtheid (ρ)	0.91 ^[1]^[2]	g/cm³		PubChem PUG-View (2026)
logP (octanol/water)	2.9 ^[1]	—		PubChem PUG-View (2026)

Chemisch overzicht: StyreneMolGod_OVERVIEW_1

Molecuulformule	C₈H₈^[1]
Molecuulmassa	104.15 g/mol^[1]
Smeltpunt	-30.6 °C^[1]^[2]
Dichtheid	0.91 g/cm³^[1]^[2]
LogP (lipofiliteit)	2.9^[1]
IUPAC-naam	styrene^[1]
SMILES	`C=CC1=CC=CC=C1`^[1]
InChIKey	`PPBRXRYQALVLMV-UHFFFAOYSA-N`^[1]

Synoniemen: STYRENE · 100-42-5 · Ethenylbenzene · Phenylethylene · Vinylbenzene

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

📚 Wetenschappelijke referenties (Chicago Author-Date) (2 bronnen)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecuulformule · Molecuulmassa · Smeltpunt · Dichtheid · LogP (lipofiliteit) · IUPAC-naam · SMILES · InChIKey
DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ dotyczy: Smeltpunt · Dichtheid

WETENSCHAPPELIJK ONDERZOEK

[1]Europe PMC2026

Chain Length-Regulated Poly(styrene-co-maleic acid)/Lipid Nanostructures for Curcumin Encapsulation.

et al.. (2026). "Chain Length-Regulated Poly(styrene-co-maleic acid)/Lipid Nanostructures for Curcumin Encapsulation.". https://doi.org/10.1021/acsomega.6c02331

[2]Europe PMC2026

Synthesis and Comparative Investigation of Ortho-, Meta-, and Para-Carboxyphenylmaleimide-Styrene Copolymers.

et al.. (2026). "Synthesis and Comparative Investigation of Ortho-, Meta-, and Para-Carboxyphenylmaleimide-Styrene Copolymers.". https://doi.org/10.3390/polym18121507

[3]Europe PMC2026

Functionalization reactions of styrene and styrene derivatives.

et al.. (2026). "Functionalization reactions of styrene and styrene derivatives.". https://doi.org/10.1039/d6ra03936g

[4]Europe PMC2026

Preparation and Properties of Reprocessable Hydrogenated Styrene-Butadiene Rubber.

(2026). "Preparation and Properties of Reprocessable Hydrogenated Styrene-Butadiene Rubber.". https://doi.org/10.3390/polym18060688

[5]Europe PMC2026

Effects of the Physical Recycling of Acrylonitrile-Butadiene-Styrene (ABS) Plastics on the Properties of the Final Product.

et al.. (2026). "Effects of the Physical Recycling of Acrylonitrile-Butadiene-Styrene (ABS) Plastics on the Properties of the Final Product.". https://doi.org/10.3390/polym18141716

[6]Europe PMC2026

Physicochemical Properties and Styrene Migration Potential of Polystyrene Food Packaging

(2026). "Physicochemical Properties and Styrene Migration Potential of Polystyrene Food Packaging". https://doi.org/10.21203/rs.3.rs-10309529/v1

[7]Europe PMC2026

Imidazophenothiazine-based photocatalysts enable the organocatalyzed atom-transfer radical polymerization of styrene.

et al.. (2026). "Imidazophenothiazine-based photocatalysts enable the organocatalyzed atom-transfer radical polymerization of styrene.". https://doi.org/10.1039/d6sc03956a

[8]Europe PMC2026

Asymmetric Isoporous Membranes of 2-Vinylpyridine-Styrene Linear Diblock Copolymers: Fabrication and Evaluation in Water Treatment.

et al.. (2026). "Asymmetric Isoporous Membranes of 2-Vinylpyridine-Styrene Linear Diblock Copolymers: Fabrication and Evaluation in Water Treatment.". https://doi.org/10.3390/polym18020149

📚 Wetenschappelijke referenties (Chicago Author-Date) 12 refs · 3 baz

MOLECULE Bibliografie per CAS (live uit 13+ databases)

Bronnen: db:Europe PMC (10) · db:crossref (1) · db:core (1)

db:Europe PMC et al.. (2026). "Chain Length-Regulated Poly(styrene-co-maleic acid)/Lipid Nanostructures for Curcumin Encapsulation.". https://doi.org/10.1021/acsomega.6c02331 →
db:Europe PMC et al.. (2026). "Synthesis and Comparative Investigation of Ortho-, Meta-, and Para-Carboxyphenylmaleimide-Styrene Copolymers.". https://doi.org/10.3390/polym18121507 →
db:Europe PMC et al.. (2026). "Functionalization reactions of styrene and styrene derivatives.". https://doi.org/10.1039/d6ra03936g →
db:Europe PMC (2026). "Preparation and Properties of Reprocessable Hydrogenated Styrene-Butadiene Rubber.". https://doi.org/10.3390/polym18060688 →
db:Europe PMC et al.. (2026). "Effects of the Physical Recycling of Acrylonitrile-Butadiene-Styrene (ABS) Plastics on the Properties of the Final Product.". https://doi.org/10.3390/polym18141716 →
db:Europe PMC (2026). "Physicochemical Properties and Styrene Migration Potential of Polystyrene Food Packaging". https://doi.org/10.21203/rs.3.rs-10309529/v1 →
db:Europe PMC et al.. (2026). "Imidazophenothiazine-based photocatalysts enable the organocatalyzed atom-transfer radical polymerization of styrene.". https://doi.org/10.1039/d6sc03956a →
db:Europe PMC et al.. (2026). "Asymmetric Isoporous Membranes of 2-Vinylpyridine-Styrene Linear Diblock Copolymers: Fabrication and Evaluation in Water Treatment.". https://doi.org/10.3390/polym18020149 →
db:Europe PMC et al.. (2026). "Synthesis of styrene polymer grafted nanocarbon particles for application as reinforcement additive for unsaturated polyester plastics.". https://doi.org/10.1039/d5ra08954a →
db:Europe PMC et al.. (2026). "Role of Polymer Backbone Rigidity on the Solution Properties of Bioderived Poly(styrene-co-maleic anhydride) Derivatives.". https://doi.org/10.1021/acspolymersau.5c00195 →
db:crossref Chunxu Zhao, Xiaohan Chen, Xian Chen. (2022). "A Morphological Study of Dynamically Vulcanized Styrene-Ethylene-Butylene-Styrene/Styrene-Butylene-Styrene/MethylVinylSilicon Rubber Thermoplastic Elastomer". Polymers. https://doi.org/10.3390/polym14091654 →
db:core (0). "Styrene - ToxFAQs\u2122 : CAS#: 100-42-5".

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: 100-42-5
Molecuulformule: C8H8
Molaire massa: 104.15 g/mol
IUPAC-naam (EN): styrene
SMILES: C=CC1=CC=CC=C1
InChIKey: PPBRXRYQALVLMV-UHFFFAOYSA-N

📚 Scientific literature (20 articles)MolGod_LITSCI_1

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Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Arabic]

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Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Korean]

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Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Hatian Creole]

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Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Spanish]

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Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [French]

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📡 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. wrzenia: 145.9
Density: 0.908

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

🔍 Externe identificatorenMolGod_EXTID_1

14 van 16 ID-systemen88%

Database	Identificator	Acties
CAS Registry Number	100-42-5	Openen →
PubChem CID	7501^[1]	Openen →
InChIKey	PPBRXRYQALVLMV-UHFFFAOYSA-N^[1]	Openen →
InChI	InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2^[1]
SMILES	C=CC1=CC=CC=C1^[1]
EC Number	202-851-5^[2]	Openen →
ChEMBL	CHEMBL285235^[3]	Openen →
KEGG Compound	C07083	Openen →
HMDB	HMDB0034240	Openen →
ChemSpider	7220^[4]	Openen →
MeSH UID (NLM)	D020058	Openen →
UNII (FDA)	44LJ2U959V	Openen →
NSC Number (NCI)	62785	Openen →
WikiData QID	Q28917	Openen →

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

📚 Wetenschappelijke referenties (Chicago Author-Date) (4 bronnen)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
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) (6)

★★★★☆ OPENLIBRARY 🔓 OPEN Costel Rizescu. 2018. "Periodic Table of the Elements Poster Chart, ELITE Edition with 20 Physical and Chemical Properties Displayed per Element, Including All Trends Explained and Displayed - 20x30 Inch Art Photo Print Mounted on 2mm Styrene Board." Shutter Waves, LLC. link [geraadpleegd: 2026-09-21] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Afewerki, Samson, Edlund, Ulrica. 2023. "Engineering an All-Biobased Solvent- and Styrene-Free Curable Resin." ACS Polymers Au 3 (6): 447-456. https://doi.org/10.1021/acspolymersau.3c00015. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Jiao, Haoxuan, Zhang, Min, Du, Chunhui, Zhang, Ziwei, Huang, Weihong, Huang, Qiuyue. 2020. "Intrinsically stretchable all-carbon-nanotube transistors with styrene–ethylene–butylene–styrene as gate dielectrics integrated by photolithography-based process." RSC Advances 10 (14): 8080-8086. https://doi.org/10.1039/c9ra10534d. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. 2014. "Substance Overview for Methyl styrene (all isomers)." The MAK‐Collection for Occupational Health and Safety: 1-1. https://doi.org/10.1002/3527600418.mbe2501315ism. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Engineering an All-Biobased Solvent- and Styrene-Free Curable Resin.". https://doi.org/10.1021/acspolymersau.3c00015.s001. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Scandium Half-Metallocene-Catalyzed Syndiospecific Styrene Polymerization and Styrene-Ethylene Copolymerization: Unprecedented Incorporation of Syndiotactic Styrene-Styrene Sequences in Styrene-Ethylene Copolymers.". https://doi.org/10.1021/ja046063p.s001. link [geraadpleegd: 2026-09-23] CC0 (metadata)

📡 Spectroscopie — CAS 100-42-5MolGod_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

🔬 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 (3)MolGod_FAQ_1

What is 100-42-5?

100-42-5 (CAS 100-42-5) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).

Nuttig?

What is the CAS number of 100-42-5?

The CAS number for 100-42-5 is 100-42-5. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.

Nuttig?

How should 100-42-5 be stored?

100-42-5 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.

📄 .SDF 📄 .MOL 📈 3D JSON 🌐 Meer formaten (PubChem)

Bron: PubChem, National Library of Medicine (NIH). CID: 7501

🔄 Omrekenaar voor concentratie-eenheden LIVE MolGod_UNITCONV_1

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

MW: 104.15 g/mol · IUPAC Gold Book ↗

⚗️ Conversieformules + citaten (per formule)

Conversie	Formule	Nauwkeurigheid	Bron
% (w/v) ↔ molarity	c (mol/L) = (% × 10) / MW	±0.5% rel. when density ≈ 1.0 g/mL	IUPAC (2019)
millimolar ↔ molar	c (mol/L) = mM × 10⁻³	Exact	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)
molarity (mol/L)	c = n/V = (m/MW)/V	±0.1% (depends on MW precision)	IUPAC (2019)
parts per million (mg/L) ↔ molarity	c (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous	±1% (density-independent for dilute solutions)	IUPAC (2019)
mg/mL ↔ molarity	c (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 ↔ molarity	c (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 ↔ molarity	c (mol/L) = mmol/L × 10⁻³	Exact	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)
Celsius ↔ Kelvin	T(K) = t(°C) + 273.15	±0.01 K (ITS-90 scale)	BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit	T(°F) = T(°C) × 9/5 + 32	±0.1 °F	Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity	c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL	±0.1% when ρ known to 3 decimals	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)

📚 Bibliografie (8 gezaghebbende bronnen)

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
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
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
→ International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
→ General rules for physical quantities and units
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
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)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
→ Definitions of mass fraction, molality, normality, ppm, activity
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 100-42-5MolGod_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).

⚠️ Gevaar (Danger)

GHS02 Ontvlambaar

GHS07 Irriterend / schadelijk

GHS08 Gezondheidsgevaar

🚨 Gevarenaanduidingen (H)

H226 — Ontvlambare vloeistof en damp.
H361d — Kan mogelijk het ongeboren kind schaden.
H332 — Schadelijk bij inademing.
H372 — Veroorzaakt schade aan organen bij langdurige of herhaalde blootstelling.
H315 — Veroorzaakt huidirritatie.
H319 — Veroorzaakt ernstige oogirritatie.

🛡 Voorzorgsmaatregelen (P)

P203 — Vóór gebruik alle veiligheidsinstructies raadplegen, lezen en opvolgen.
P210 — Verwijderd houden van warmte, hete oppervlakken, vonken, open vuur en andere ontstekingsbronnen. Niet roken.
P261 — Inademing van stof/rook/gas/nevel/dampen/spuitnevel vermijden.
P273 — Voorkom lozing in het milieu.

✓ Geharmoniseerde indeling overeenkomstig bijlage VI bij de CLP-verordening (EG) 1272/2008 (officiële, bindende indeling). Indexnummer: 601-026-00-0.

Referentie (Chicago): European Chemicals Agency. "styrene, Index No. 601-026-00-0." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

⚠ IARC — Groep 2A: waarschijnlijk kankerverwekkend voor de mens. (Onafhankelijke beoordeling van het bewijs voor kankerverwekkendheid door IARC/WHO — vult de bovenstaande CLP-indeling aan.)

Referentie (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 100-42-5. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

Indeling uit de lokale MOL-GOD-lijst (snapshot) — niet geverifieerd tegen de actuele IARC-lijst. Verifiëren

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: 100-42-5 · PubChem ↗

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
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
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
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
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
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).

Meetresultaten:

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

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 CHEMBL285235 ↗

Bibliografie (uitgebreid) (6)

★★★★☆ OPENLIBRARY 🔓 OPEN Costel Rizescu. 2018. "Periodic Table of the Elements Poster Chart, ELITE Edition with 20 Physical and Chemical Properties Displayed per Element, Including All Trends Explained and Displayed - 20x30 Inch Art Photo Print Mounted on 2mm Styrene Board." Shutter Waves, LLC. link [geraadpleegd: 2026-09-21] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Afewerki, Samson, Edlund, Ulrica. 2023. "Engineering an All-Biobased Solvent- and Styrene-Free Curable Resin." ACS Polymers Au 3 (6): 447-456. https://doi.org/10.1021/acspolymersau.3c00015. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Jiao, Haoxuan, Zhang, Min, Du, Chunhui, Zhang, Ziwei, Huang, Weihong, Huang, Qiuyue. 2020. "Intrinsically stretchable all-carbon-nanotube transistors with styrene–ethylene–butylene–styrene as gate dielectrics integrated by photolithography-based process." RSC Advances 10 (14): 8080-8086. https://doi.org/10.1039/c9ra10534d. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. 2014. "Substance Overview for Methyl styrene (all isomers)." The MAK‐Collection for Occupational Health and Safety: 1-1. https://doi.org/10.1002/3527600418.mbe2501315ism. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Engineering an All-Biobased Solvent- and Styrene-Free Curable Resin.". https://doi.org/10.1021/acspolymersau.3c00015.s001. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Scandium Half-Metallocene-Catalyzed Syndiospecific Styrene Polymerization and Styrene-Ethylene Copolymerization: Unprecedented Incorporation of Syndiotactic Styrene-Styrene Sequences in Styrene-Ethylene Copolymers.". https://doi.org/10.1021/ja046063p.s001. link [geraadpleegd: 2026-09-23] CC0 (metadata)

🚚 Transportclassificatie (ADR / IATA / IMDG) UN 2055

UN-nummer

UN 2055

STYRENE MONOMER, STABILIZED

Towar niebezpieczny ADR/IMDG/IATA. Monomer stabilizowany inhibitorem — patrz Sekcja 10 (polimeryzacja).

Bron: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Wegvervoer

Klasse:: 3 — Flammable liquids
Verpakkingsgroep:: III
Vervoersnaam:: STYRENE MONOMER, STABILIZED

Bronnen: ADR 2025 ↗ · IATA DGR ↗ · IMDG Code ↗

📅 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

Styrene

Formule

C8H8

logP (XLogP3)

2.90

Massa (g/mol)

104.15

Polariteit

Hydrofoob (apolair)

⚠️ 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)	0.3 g/L (pomiar)	—		✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	—	—	brak podstawy	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	—	—	brak podstawy	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	—	—	brak podstawy	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	—	—	brak podstawy	✗ Nie	B (RP) (RP)	HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis	Aguilar, M.I. ↗NIST ↗CRC ↗Snyder & Kirkland ↗Reichardt 2011 ↗GESTIS ↗
DMSO	—	—	brak podstawy	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	—	—	brak podstawy	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	—	—	brak podstawy	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	—	—	brak podstawy	✓ Tak	N/A (toxic) (N/A)	NMR (CDCl3)lipid extraction (Folch method)NP-TLC	IARC Monographs ↗NIST ↗IARC 73 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Hexane	—	—	brak podstawy	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	—	—	brak podstawy	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

Bronnen: PubChem (NIH) · Hansen Solubility Database

📚 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)

NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
IAPWS — IAPWS Release on Static Dielectric Constant of Water
Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
GESTIS — GESTIS Substance Database — Water

Ethanol (EtOH)

NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
CRC — CRC Handbook — Ethanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
Smallwood — Handbook of Organic Solvent Properties — Ethanol
GESTIS — GESTIS Substance Database — Ethanol

Methanol (MeOH)

NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
CRC — CRC Handbook — Methanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
GESTIS — GESTIS Substance Database — Methanol

Acetone

NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
CRC — CRC Handbook — Acetone physical & thermodynamic constants
Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
Smallwood — Handbook of Organic Solvent Properties — Acetone
GESTIS — GESTIS Substance Database — Acetone

Acetonitrile (ACN)

NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
CRC — CRC Handbook — Acetonitrile constants
Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
GESTIS — GESTIS Substance Database — Acetonitrile

DMSO

NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
GESTIS — GESTIS Substance Database — DMSO

THF

NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
Smallwood — Handbook of Organic Solvent Properties — THF
GESTIS — GESTIS Substance Database — Tetrahydrofuran

DCM (CH₂Cl₂)

NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
GESTIS — GESTIS Substance Database — Dichloromethane

Chloroform (CHCl₃)

NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
GESTIS — GESTIS Substance Database — Chloroform

n-Hexane

NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
GESTIS — GESTIS Substance Database — n-Hexane

Toluene

NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
IARC 71 — IARC Monograph 71 — Toluene
Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
Smallwood — Handbook of Organic Solvent Properties — Toluene
GESTIS — GESTIS Substance Database — Toluene

Oplosbaarheidstheorie (toegepast bij de voorspelling van compatibiliteit):

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).
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.
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
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.
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.
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.
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).
PubChem Compound Database — CAS 100-42-5 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

Gezondheid: 2/4

Ontvlambaarheid: 2/4

Reactiviteit: 0/4

Volgens NFPA 704 / berekend uit H-codes

Controleer of Styrene 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

ppm → mg/L

Temperatuur C↔F↔K

Geverifieerde formules: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopische spectradatabases MolGod_SPECDB_3

¹H NMR NMRShiftDB ↗ IR NIST WebBook ↗ MS MoNA ↗ UV-Vis SDBS Japan ↗ MS (NIST) NIST MS ↗ NMR (SDBS) SDBS NMR ↗ JP Monograph Farmacopea JP ↗ WHO INN WHO Model ↗ DOAJ Open Access ↗

📋 Generator van laboratoriumprotocollen MolGod_PROTOCOL_1

Doelconcentratie

Volume (mL)

Initialen

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

🏷️ Etikettengenerator (QR) MolGod_LABEL_1

Concentratie

Bereidingsdatum

Initialen

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.

✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=104)✗ REOS (MW=104)✓ Lead-like Ro3

Eigenschap	Waarde	Beoordeling
Absorptie (GI)	hoog	✓
BBB-permeabiliteit	ja (dringt door)
Biobeschikbaarheid (Daina 2017)	55%
CYP450-profiel	CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-waarschuwingen	1	⚠
Brenk-waarschuwingen	0	✓
pKa (pH 7.4)	—
hERG (cardiotox.)	✓ nee
P-gp-substraat	—
Ames-mutageniteit	✓ nee
DILI (hepatotox.)	—
LogS (wateroplosb.)	—

Bronnen (ADMET-methodologie)

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.
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.
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.
Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
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.
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.
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.
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.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
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.
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.
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.
Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
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.
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.
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.
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.
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.
Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
et al.. (2026). "Chain Length-Regulated Poly(styrene-co-maleic acid)/Lipid Nanostructures for Curcumin Encapsulation.". https://doi.org/10.1021/acsomega.6c02331
et al.. (2026). "Synthesis and Comparative Investigation of Ortho-, Meta-, and Para-Carboxyphenylmaleimide-Styrene Copolymers.". https://doi.org/10.3390/polym18121507
et al.. (2026). "Functionalization reactions of styrene and styrene derivatives.". https://doi.org/10.1039/d6ra03936g
(2026). "Preparation and Properties of Reprocessable Hydrogenated Styrene-Butadiene Rubber.". https://doi.org/10.3390/polym18060688
et al.. (2026). "Effects of the Physical Recycling of Acrylonitrile-Butadiene-Styrene (ABS) Plastics on the Properties of the Final Product.". https://doi.org/10.3390/polym18141716
(2026). "Physicochemical Properties and Styrene Migration Potential of Polystyrene Food Packaging". https://doi.org/10.21203/rs.3.rs-10309529/v1
et al.. (2026). "Imidazophenothiazine-based photocatalysts enable the organocatalyzed atom-transfer radical polymerization of styrene.". https://doi.org/10.1039/d6sc03956a
et al.. (2026). "Asymmetric Isoporous Membranes of 2-Vinylpyridine-Styrene Linear Diblock Copolymers: Fabrication and Evaluation in Water Treatment.". https://doi.org/10.3390/polym18020149
et al.. (2026). "Synthesis of styrene polymer grafted nanocarbon particles for application as reinforcement additive for unsaturated polyester plastics.". https://doi.org/10.1039/d5ra08954a
et al.. (2026). "Role of Polymer Backbone Rigidity on the Solution Properties of Bioderived Poly(styrene-co-maleic anhydride) Derivatives.". https://doi.org/10.1021/acspolymersau.5c00195
Chunxu Zhao, Xiaohan Chen, Xian Chen. (2022). "A Morphological Study of Dynamically Vulcanized Styrene-Ethylene-Butylene-Styrene/Styrene-Butylene-Styrene/MethylVinylSilicon Rubber Thermoplastic Elastomer". Polymers. https://doi.org/10.3390/polym14091654
(0). "Styrene - ToxFAQs\u2122 : CAS#: 100-42-5".
Costel Rizescu. 2018. "Periodic Table of the Elements Poster Chart, ELITE Edition with 20 Physical and Chemical Properties Displayed per Element, Including All Trends Explained and Displayed - 20x30 Inch Art Photo Print Mounted on 2mm Styrene Board." Shutter Waves, LLC. ↗
Anonymous. "Engineering an All-Biobased Solvent- and Styrene-Free Curable Resin.". https://doi.org/10.1021/acspolymersau.3c00015.s001. [DOI ↗]
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 ↗]
Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
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 ↗]
n.d.. "ASTM C578." https://doi.org/10.1520/C0578. [DOI ↗]
n.d.. "ASTM D703." https://doi.org/10.1520/D0703. [DOI ↗]
n.d.. "ASTM D866." https://doi.org/10.1520/D0866. [DOI ↗]
Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
IARC. 2002. "Some Traditional Herbal Medicines, Some Mycotoxins, Naphthalene, and Styrene (Iarc Monographs on the Evaluation of Carcinogenic Risks to Humans)." World Health Organisation. ↗
IARC Working Group on the Evaluation of Carcinogenic Risks to Humans. 2002. "Some traditional herbal medicines, some mycotoxins, naphthalene and styrene." IARC Press. ↗
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.
ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
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. ↗
Anonymous. 1994. "Butadiene and Styrene." IARC Scientific Publications. ↗

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📚 Overzicht van de wetenschappelijke literatuur — CAS 100-42-5MolGod_LITHUB_MAIN

⭐ Belangrijkste bevindingen (wetenschappelijke literatuur) 20 publicaties

🏆 CAS 100-42-5 — multi-criteria ranking (W12): 30% citaties · 20% recentheid · 20% onderwerp · 15% historisch · 15% open access.

#1

A Morphological Study of Dynamically Vulcanized Styrene-Ethylene-Butylene-Styrene/Styrene-Butylene-Styrene/MethylVinylSilicon Rubber Thermoplastic Elastomer

Chunxu Zhao, Xiaohan Chen, Xian Chen (2022) · Polymers

Waarom het belangrijk is: Open access

SCORE 7.95 Mechanisme Citations: 4 Open Access DOI ↗
#2

Chain Length-Regulated Poly(styrene-co-maleic acid)/Lipid Nanostructures for Curcumin Encapsulation.

et al. (2026) · ACS Omega

Waarom het belangrijk is: Recent (2026) · open access

SCORE 7.85 Industrie Open Access DOI ↗ PubMed ↗
#3

Synthesis and Comparative Investigation of Ortho-, Meta-, and Para-Carboxyphenylmaleimide-Styrene Copolymers.

et al. (2026) · Polymers

Waarom het belangrijk is: Recent (2026) · open access

SCORE 7.85 Mechanisme Open Access DOI ↗ PubMed ↗
#4

Preparation and Properties of Reprocessable Hydrogenated Styrene-Butadiene Rubber.

Tianxi Li; Chaolun Pan; Dongmei Yue (2026) · Polymers

Waarom het belangrijk is: Recent (2026) · open access

SCORE 7.05 Industrie Open Access DOI ↗ PubMed ↗
#5

Imidazophenothiazine-based photocatalysts enable the organocatalyzed atom-transfer radical polymerization of styrene.

et al. (2026) · Chemical Science

Waarom het belangrijk is: Recent (2026) · open access

SCORE 7.05 Mechanisme Open Access DOI ↗ PubMed ↗
#6

Asymmetric Isoporous Membranes of 2-Vinylpyridine-Styrene Linear Diblock Copolymers: Fabrication and Evaluation in Water Treatment.

et al. (2026) · Polymers

Waarom het belangrijk is: Recent (2026) · open access

SCORE 7.05 Mechanisme Open Access DOI ↗ PubMed ↗
#7

Synthesis of styrene polymer grafted nanocarbon particles for application as reinforcement additive for unsaturated polyester plastics.

et al. (2026) · RSC Advances

Waarom het belangrijk is: Recent (2026) · open access

SCORE 7.05 Mechanisme Open Access DOI ↗ PubMed ↗
#8

Functionalization reactions of styrene and styrene derivatives.

et al. (2026) · RSC Advances

Waarom het belangrijk is: Recent (2026) · open access

SCORE 6.25 Mechanisme Open Access DOI ↗ PubMed ↗
#9

Effects of the Physical Recycling of Acrylonitrile-Butadiene-Styrene (ABS) Plastics on the Properties of the Final Product.

et al. (2026) · Polymers

Waarom het belangrijk is: Recent (2026) · open access

SCORE 6.25 Mechanisme Open Access DOI ↗ PubMed ↗
#10

Physicochemical Properties and Styrene Migration Potential of Polystyrene Food Packaging

Edirin Awana; Oyeyemi Adeyemi; Olalekan Adeyemi (2026)

Waarom het belangrijk is: Recent (2026) · open access

SCORE 6.25 Industrie Open Access DOI ↗
#11

Role of Polymer Backbone Rigidity on the Solution Properties of Bioderived Poly(styrene-co-maleic anhydride) Derivatives.

et al. (2026) · ACS Polymers Au

Waarom het belangrijk is: Recent (2026) · open access

SCORE 6.25 Mechanisme Open Access DOI ↗ PubMed ↗
#12

Novel bacterium Enterocloster sp. M3 promotes colorectal tumorigenesis via the production of the carcinogen styrene.

Zeng Y; Huang Y; Ye S et al. (2026) · Gut microbes

Waarom het belangrijk is: Verplicht citaat (canon) · recent (2026)

SCORE 4 Industrie MUST-CITE DOI ↗
#13

Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Arabic]

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 0 Mechanisme
#14

Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Korean]

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 0 Mechanisme
#15

Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Hatian Creole]

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 0 Mechanisme
#16

Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Spanish]

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 0 Mechanisme
#17

Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [French]

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 0 Mechanisme
#18

Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Chinese]

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 0 Mechanisme
#19

Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Vietnamese]

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 0 Mechanisme
#20

Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Portuguese]

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 0 Mechanisme

Tag	TF	DF	IDF	Score
toxfaqs	17	9	1.742	29.613
styrene- -maleic	5	2	2.946	20.621
rubber	5	2	2.946	14.73
information	5	3	2.658	13.291
para	5	3	2.658	13.291
-maleic acid	3	2	2.946	12.373
poly- styrene-	3	2	2.946	12.373
esta	4	2	2.946	11.784
polymerization	4	2	2.946	11.784
properties	5	5	2.253	11.264

🔬 HPLC — methoden en parameters — CAS 100-42-5MolGod_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: 2.9 (PubChem XLogP3)
Ramp: 28% → 95% B, 15 min
Totale analysetijd: 28 min

t (min)	%A	%B	flow (mL/min)	Opmerking
0	72	28	1	start (evenwicht)
2	72	28	1	einde van de initiële hold
17	5	95	1	einde van de LSS-ramp
22	5	95	1	kolomspoeling
23	72	28	1	terug naar init
28	72	28	1	her-equilibratie

📚 Wetenschappelijke referenties (Chicago Author-Date)

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).
Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
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.
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.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
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.
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 ↗]
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).
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
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/100-42-5

📐 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).

Afmetingen	150 × 4.6 mm, 5 µm
Theoretische schotels (N)	12,466
N bij u_opt	12,500
HETP (huidig)	12.032 µm
Min. HETP	12 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)

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.
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).
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.
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.
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).
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.
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).
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.
Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/100-42-5

🧪 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)

Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
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
Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
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
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
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
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
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

Volledige HPLC-methodegids Peer-reviewed

Molecuulspecifieke scenario's, probleemoplossing en literatuurverwijzingen

Molecular Predictor

The predicted parameters for this molecule (CAS 100-42-5) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

8.45 min

Range: 5.92 – 10.99

confidence: medium

Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min

UV λ_max

210 nm

confidence: medium

No strong chromophore detected → 210 nm uniwersalne

Concentration

0.5 mg/mL

= 4.801 mM

confidence: high

Safe linear range detektora UV (nie przekroczy 1.5 AU)

Buffer pH

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.

1. Keuze van de mobiele fase Oplosmiddelen, zuiverheidsgraden, inkooplijst

Echt chemicusprobleem

Dissolving the sample — in what?

Standard in an ampoule. Dissolve it in water? ACN? Methanol? The protocol does not say. The wrong solvent → smeared peaks.

Hoe wij dit oplossen

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

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

Consumption Calculator

Aantal monsters:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Shopping List

One-click add to cart

Interactieve calculator

Aantal monsters:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Deep Education

De chemie van de mobiele fase begrijpen

Why Acetonitrile vs Methanol?

Property	Acetonitrile (ACN)	Methanol (MeOH)
Viscosity (20°C)	0.37 cP	0.59 cP (+59%)
Back Pressure	~150 bar	~210 bar (+40%)
UV Cutoff	190 nm	205 nm
Elution Strength	Stronger	Weaker
Price (typical)	115 PLN/L	70 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.

Samples per quarter

Chemist hourly rate (PLN)

Column price (PLN)

1. Solwenty — ACN vs MeOH

—

	Nasza (ACN)	Alternatywa (MeOH)
Cena/L	115 PLN	70 PLN
Runtime/sample	23 min	32 min (+40%)
Back pressure	150 bar	210 bar
Solwent/sample	~130 mL	~180 mL
Koszt/sample	~5 PLN	~4.5 PLN
Czas/sample	23 min	32 min
Czas pracy chemika	—	—
Total/quarter	—	—

2. Kolumna — z guard vs bez

—

	Nasza (z guard)	Bez guard
Guard column	200 PLN / 100 inj	—
Main column lifetime	2000 inj	500 inj
Columns / quarter	—	—
Guards / quarter	—	—
Downtime wymiany (h)	—	—
Total/quarter	—	—

3. Method development — SOP vs scratch

—

	Nasza (SOP template)	Custom dev
Initial setup	1 h (use template)	40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)	8 h	24 h
Dokumentacja	2 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/sample	5 min	23 min
Samples/8h shift	—	—
Shifts potrzebnych	—	—
Koszt pracy	—	—
Savings	—	—

Total annual savings: —

Veelgestelde vragen

Can I use distilled water instead of HPLC grade? +

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

Dla styrene (logP=) — ACN czy MeOH? +

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=104.15, CAS 100-42-5) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

How much buffer to add to 1 L of water for 10 mM NH₄HCO₃? +

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

ACN vs MeOH — which to choose? +

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

2. Gradiëntoptimalisatie Timeline, slope, retention control

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 end	Duration	Slope (Δ%B/min)	Step

Slope & Dwell Volume Test

Flow rate (mL/min)

Gradient time (min)

%B start

%B end

—

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 k_w − 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

How to set the starting %B in the gradient? +

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

Dlaczego linear gradient a nie step? +

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

Source: Snyder Seminar

Jakie Rt przewidywane dla styrene na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla styrene (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

3. Kolomkeuze C18, particle size, dimensions

Column Choice Dilemma

Dissolving the sample — in what?

Standard in an ampoule. Dissolve it in water? ACN? Methanol? The protocol does not say. The wrong solvent → smeared peaks.

Recommended Columns

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

Waters XBridge C18

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

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

Dla MW=104.15 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=104.15 (CAS 100-42-5) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

C18 vs C8 — which one when? +

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

Co to guard column i czy warto? +

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

4. Detectie-instellingen UV wavelength, bandwidth, response

Detection Gotcha

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.

Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

DAD Settings

Parameter	Value	Why
Wavelength	210 nm (primary) + 254 nm (aromatic)	Uniwersalne dla COOH/C=O
Bandwidth	4 nm	Balance of sensitivity vs selectivity
Response time	0.5 s	Zgodne z peak width ~5 s
Reference λ	360 nm, bw 100 nm	Kompensacja 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.

5. Methodevalidatie SST, precision, accuracy, robustness

Validation Reality Check

High-throughput screening 100+ samples/day

Lab QC — 100 samples a day. 23 min per sample = 38h (impossible). You need a fast method <5 min + column switcher.

USP <621> + ICH Q2(R1) Criteria

Parameter	Acceptance	Formula
Resolution (Rs)	≥ 2.0	2(t_R2 − t_R1) / (w₁ + w₂)
Tailing factor (Tf)	≤ 1.5	W_0.05 / (2·f)
Plates (N)	≥ 5000	16·(t_R / w)²
RSD (6 injections)	≤ 2.0%	σ / μ × 100%
Linearity (R²)	≥ 0.9990	80–120% 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 (R_s) &geq; 2.0
Tailing factor (T_f) &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

What if Rs=1.9 (fail)? +

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

Spec limits for styrene — how to establish? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla styrene (CAS 100-42-5) 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

Co to system suitability test (SST)? +

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

Source: USP Online

6. Monstervoorbereiding Dilution, filtration, storage

Prep Mistakes That Ruined The Run

First gradient — what to do step by step

You click Method Editor and see 10 empty time/%B rows. Where to start? How many points to enter?

Sample Prep Protocol

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

7. Downloads en bronnen PDF method, SOP template, validation protocols

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.

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5

Wat er gebeurde:

Day 90 stability pull. 6 batch × 2 repeats. W próbce widzę duplikaty peaków z poprzedniego dnia. OOS opened. 4 dni investigation. Root cause: nie pomylony carry-over, tylko buffer NH4HCO3 zostawiony w systemie weekend = bakterie.

💡 Lekcja:

NIGDY nie zostawiaj buforu w systemie >3 dni. Zawsze flush z 80% ACN/20% H2O przed weekendem. Koszt lekcji: 4 dni pracy + 3 batch release delay.

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".

🔄 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 100-42-5). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.

🧪

Ethyl ether

Ta sama kategoria · Ta sama kategoria produktu

🧪

LABSA 96%

Ta sama kategoria · Ta sama kategoria produktu

Perchloroethylene (PCE)

Ta sama kategoria · Ta sama kategoria produktu

Toluene

Ta sama kategoria · Ta sama kategoria produktu

Phthalic anhydride (MA)

Ta sama kategoria · Ta sama kategoria produktu

📄 Analysecertificaten (CoA) CAS 100-42-5 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).

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
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
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
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
International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
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)
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 ↗]
United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
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
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

Bulk orders? Contact us.

📜 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

Costel Rizescu. 2018. "Periodic Table of the Elements Poster Chart, ELITE Edition with 20 Physical and Chemical Properties Displayed per Element, Including All Trends Explained and Displayed - 20x30 Inch Art Photo Print Mounted on 2mm Styrene Board." Shutter Waves, LLC.
Afewerki, Samson, Edlund, Ulrica. 2023. "Engineering an All-Biobased Solvent- and Styrene-Free Curable Resin." ACS Polymers Au 3 (6): 447-456. https://doi.org/10.1021/acspolymersau.3c00015.
Jiao, Haoxuan, Zhang, Min, Du, Chunhui, Zhang, Ziwei, Huang, Weihong, Huang, Qiuyue. 2020. "Intrinsically stretchable all-carbon-nanotube transistors with styrene–ethylene–butylene–styrene as gate dielectrics integrated by photolithography-based process." RSC Advances 10 (14): 8080-8086. https://doi.org/10.1039/c9ra10534d.
Anonymous. 2014. "Substance Overview for Methyl styrene (all isomers)." The MAK‐Collection for Occupational Health and Safety: 1-1. https://doi.org/10.1002/3527600418.mbe2501315ism.
Anonymous. "Engineering an All-Biobased Solvent- and Styrene-Free Curable Resin.". https://doi.org/10.1021/acspolymersau.3c00015.s001.
Anonymous. "Scandium Half-Metallocene-Catalyzed Syndiospecific Styrene Polymerization and Styrene-Ethylene Copolymerization: Unprecedented Incorporation of Syndiotactic Styrene-Styrene Sequences in Styrene-Ethylene Copolymers.". https://doi.org/10.1021/ja046063p.s001.
et al.. (2026). "Chain Length-Regulated Poly(styrene-co-maleic acid)/Lipid Nanostructures for Curcumin Encapsulation.". https://doi.org/10.1021/acsomega.6c02331
et al.. (2026). "Synthesis and Comparative Investigation of Ortho-, Meta-, and Para-Carboxyphenylmaleimide-Styrene Copolymers.". https://doi.org/10.3390/polym18121507
et al.. (2026). "Functionalization reactions of styrene and styrene derivatives.". https://doi.org/10.1039/d6ra03936g
(2026). "Preparation and Properties of Reprocessable Hydrogenated Styrene-Butadiene Rubber.". https://doi.org/10.3390/polym18060688
et al.. (2026). "Effects of the Physical Recycling of Acrylonitrile-Butadiene-Styrene (ABS) Plastics on the Properties of the Final Product.". https://doi.org/10.3390/polym18141716
(2026). "Physicochemical Properties and Styrene Migration Potential of Polystyrene Food Packaging". https://doi.org/10.21203/rs.3.rs-10309529/v1
et al.. (2026). "Imidazophenothiazine-based photocatalysts enable the organocatalyzed atom-transfer radical polymerization of styrene.". https://doi.org/10.1039/d6sc03956a
et al.. (2026). "Asymmetric Isoporous Membranes of 2-Vinylpyridine-Styrene Linear Diblock Copolymers: Fabrication and Evaluation in Water Treatment.". https://doi.org/10.3390/polym18020149
et al.. (2026). "Synthesis of styrene polymer grafted nanocarbon particles for application as reinforcement additive for unsaturated polyester plastics.". https://doi.org/10.1039/d5ra08954a
et al.. (2026). "Role of Polymer Backbone Rigidity on the Solution Properties of Bioderived Poly(styrene-co-maleic anhydride) Derivatives.". https://doi.org/10.1021/acspolymersau.5c00195
Chunxu Zhao, Xiaohan Chen, Xian Chen. (2022). "A Morphological Study of Dynamically Vulcanized Styrene-Ethylene-Butylene-Styrene/Styrene-Butylene-Styrene/MethylVinylSilicon Rubber Thermoplastic Elastomer". Polymers. https://doi.org/10.3390/polym14091654
(0). "Styrene - ToxFAQs\u2122 : CAS#: 100-42-5".
World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
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.
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.
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.
Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
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.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
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REST: /wp-json/molgod/v1/patents/100-42-5?status=active&limit=10

Bibliografie (uitgebreid) (6)

★★★★☆ OPENLIBRARY 🔓 OPEN Costel Rizescu. 2018. "Periodic Table of the Elements Poster Chart, ELITE Edition with 20 Physical and Chemical Properties Displayed per Element, Including All Trends Explained and Displayed - 20x30 Inch Art Photo Print Mounted on 2mm Styrene Board." Shutter Waves, LLC. link [geraadpleegd: 2026-09-21] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Afewerki, Samson, Edlund, Ulrica. 2023. "Engineering an All-Biobased Solvent- and Styrene-Free Curable Resin." ACS Polymers Au 3 (6): 447-456. https://doi.org/10.1021/acspolymersau.3c00015. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Jiao, Haoxuan, Zhang, Min, Du, Chunhui, Zhang, Ziwei, Huang, Weihong, Huang, Qiuyue. 2020. "Intrinsically stretchable all-carbon-nanotube transistors with styrene–ethylene–butylene–styrene as gate dielectrics integrated by photolithography-based process." RSC Advances 10 (14): 8080-8086. https://doi.org/10.1039/c9ra10534d. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. 2014. "Substance Overview for Methyl styrene (all isomers)." The MAK‐Collection for Occupational Health and Safety: 1-1. https://doi.org/10.1002/3527600418.mbe2501315ism. link [geraadpleegd: 2026-09-23] CC0 (metadata)
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★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Scandium Half-Metallocene-Catalyzed Syndiospecific Styrene Polymerization and Styrene-Ethylene Copolymerization: Unprecedented Incorporation of Syndiotactic Styrene-Styrene Sequences in Styrene-Ethylene Copolymers.". https://doi.org/10.1021/ja046063p.s001. link [geraadpleegd: 2026-09-23] CC0 (metadata)

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📚 REFERENTIES (Verzamelde bibliografie, Chicago Author-Date) 122 items

Alle wetenschappelijke bronnen die in de accordeons hierboven voor CAS 100-42-5 worden geciteerd.Formaat: Chicago Manual of Style 17e ed., Author-Date-systeem.

🗄️ Wetenschappelijke databanken

PubChem. n.d. PubChem Compound Summary: CAS 100-42-5. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine.
NIST. n.d. NIST Chemistry WebBook: CAS 100-42-5. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=100-42-5.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 100-42-5. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
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.

📐 Standaarden / Richtlijnen

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.
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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.
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.
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.
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.
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.
National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Boeken

Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📘 Monografieën

IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 100-42-5. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

📄 Wetenschappelijke artikelen (peer-reviewed)

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.
Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

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International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. https://ipecamericas.org/sites/default/files/IPECPQGGMPGuide2017.pdf.

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Reproductietoxiciteit (Repr.):	Repr. 2
H-codes (CMR):	`H361d`
ECHA CLP (EC 1272/2008), Annex VI, ATP 23; 2026-07-07 (Index 601-026-00-0)

LC₅₀ (vissen):	`4.02 mg/L (Pimephales promelas, 96 h)`
EC₅₀ (Daphnia):	`4.7 mg/L (Daphnia magna, 48 h)`
EC₅₀ (algen):	`0.56 mg/L (Raphidocelis subcapitata, 48 h)`

RfD (chronic, oral):	`2 x 10 ^-1 mg/kg-day` ^{[EPA IRIS]}
RfC (chronic, inhal.):	`1 mg/m^3`

Ethanol

Specification

Hazard classification

Packaging and shipping

Product Description

Delivery&Payment method

Frequently asked

Technical reading on Ethanol

Isopropyl alcohol grades for cleanrooms

Diethylene glycol: uses and the identity risk

Propylene glycol: why the grade decides everything

Methylpropanediol (MPO): what it is and where it fits

Related products

Trichloroethylene

Methylene Chloride

LABSA 96%

Snel overzicht

Chemische identificatoren

Bibliografie (uitgebreid) (6)

IR — Fourier-transform infrarood

MS — massaspectrometrie (EI 70eV)

① Selecteer concentratie

② Doelvolume

③ Oplosmiddel

🚨 Gevarenaanduidingen (H)

🛡 Voorzorgsmaatregelen (P)

🧬 IARC-classificatie van carcinogeniteit

⚠️ CMR-classificatie (ECHA CLP / EG 1272/2008)

🌍 Ecotoxicologie en milieugedrag (VIB rubr. 8/12)

🏛️ EPA IRIS — Referentiedoses

🔬 Grenswaarden voor beroepsmatige blootstelling (PubChem × NIOSH/OSHA)

⚠️ Geharmoniseerde CLP-classificatie (ECHA bijlage VI)

ℹ️ GHS-meldingen van leveranciers (zelfclassificatie — niet-bindend)

🥽 PPE — Persoonlijke beschermingsmiddelen

🩹 Eerste hulp

Stap 1: Kies een buffersysteem

Stap 2: Bufferparameters

Stap 3: Uw recept

Stapsgewijze procedure:

Bibliografie (uitgebreid) (6)

🛣️ ADR Wegvervoer

🧮 Oplosbaarheidscalculator

Oplosbaarheid vs. temperatuur

🌐 Hansen Solubility Sphere (3D)

🧪 Calculator voor oplosmiddelmengsels

🔬 Aanbevolen analytische methoden

🤖 Generator metod

📚 Methoden uit de database

💬 Door gebruikers ingediende methoden

📥 Export van methoden

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

Voer in wat u wilt bereiden — ik genereer een SOP

📊 Volledige HPLC-methodegids Peer-reviewed

📈 Molecular Predictor

⚠ Echt chemicusprobleem

Dissolving the sample — in what?

✅ Hoe wij dit oplossen

Exact Solvent List

Grade Explanations

Consumption Calculator

Results

Shopping List

🔧 Interactieve calculator

Results

📚 Deep Education

De chemie van de mobiele fase begrijpen

Why Acetonitrile vs Methanol?

Van Deemter Equation Impact

Buffer Selection: Why NH₄HCO₃?

💵 Cost Savings Calculator

1. Solwenty — ACN vs MeOH

2. Kolumna — z guard vs bez

3. Method development — SOP vs scratch

Volledige HPLC-methodegids Peer-reviewed

Molecular Predictor

Echt chemicusprobleem

Hoe wij dit oplossen

Interactieve calculator

Deep Education

Cost Savings Calculator

Veelgestelde vragen

Gradient Problem From The Lab

Our Gradient Strategy

Gradient Visualizer

Snyder-Dolan LSS Model

Veelgestelde vragen

Column Choice Dilemma

Recommended Columns

Column Lifetime Rules

Veelgestelde vragen

Detection Gotcha

DAD Settings

Alternative Detectors

Validation Reality Check

USP <621> + ICH Q2(R1) Criteria

Pre-Flight SST Checklist

Regulatory Compliance

Method Comparison Matrix

Interactive Troubleshooting Tree

Veelgestelde vragen

Prep Mistakes That Ruined The Run

Sample Prep Protocol

Why Filter 0.22 μm?

Forensische analyse — echte faalverhalen Geleerde lessen

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