Benzonitril — etiket CAS 100-47-0

Benzonitril

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Chemisch reagens Benzonitryl (CAS 100-47-0). Volledige encyclopedische kaart — classificatie, eigenschappen en veiligheidsgegevens — hieronder.

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MolGod_SDSCARD_1
REACH 2020/878
v1 · 18.07.2026
Category:
🧬 3D-molecuulvisualisator
Molecuul laden...
3D-model Benzonitrile, CAS 100-47-0, molecuulformule C7H5N, molaire massa 103.12 g/mol
Chemisch overzicht: BenzonitrileMolGod_OVERVIEW_1
MolecuulformuleC7H5N
Molecuulmassa103.12 g/mol
Smeltpunt-12.8 °C
Kookpunt190.72 °C
Dichtheid1.01 g/cm³
LogP (lipofiliteit)1.6
IUPAC-naambenzonitrile
SMILESC1=CC=C(C=C1)C#N
InChIKeyJFDZBHWFFUWGJE-UHFFFAOYSA-N

Synoniemen: BENZONITRILE · 100-47-0 · Phenyl cyanide · Cyanobenzene · Benzenenitrile

Gegevensbronnen: PubChem (NLM/NIH)
Laatst bijgewerkt: 2026-11-10

WETENSCHAPPELIJK ONDERZOEK

[1]PubMed2024
Novel Benzothiazole-Benzonitrile-Based Fluorescent Chromophore: Synthesis, DFT, Antimicrobial Properties.
Nami SYA, Hossan A. (2024). "Novel Benzothiazole-Benzonitrile-Based Fluorescent Chromophore: Synthesis, DFT, Antimicrobial Properties.". Luminescence : the journal of biological and chemical luminesce
Ga naar het volledige onderzoek ↗
[2]PubMed2023
Bis(benzonitrile) dichloroplatinum (II) interrupts PD-1/PD-L1 interaction by binding to PD-1.
Wang RN, Yu Q, Wang XB et al.. (2023). "Bis(benzonitrile) dichloroplatinum (II) interrupts PD-1/PD-L1 interaction by binding to PD-1.". Acta pharmacologica Sinica. https://doi.org/10.1038/s41401-023-0
Ga naar het volledige onderzoek ↗
[3]PubMed2023
Identification of an N-phenylsulfonyl-2-(piperazin-1-yl)methyl-benzonitrile derivative as Zika virus entry inhibitor.
Quan Y, Zhou R, Yang B et al.. (2023). "Identification of an N-phenylsulfonyl-2-(piperazin-1-yl)methyl-benzonitrile derivative as Zika virus entry inhibitor.". Bioorganic chemistry. https://doi.org/10
Ga naar het volledige onderzoek ↗
[4]PubMed2022
Design, Synthesis, and Biological Evaluation of 2-((4-Bisarylmethyl-piperazin-1-yl)methyl)benzonitrile Derivatives as HCV Entry Inhibitors.
Wang Y, Li J, Tan J et al.. (2022). "Design, Synthesis, and Biological Evaluation of 2-((4-Bisarylmethyl-piperazin-1-yl)methyl)benzonitrile Derivatives as HCV Entry Inhibitors.". Journal of medicinal
Ga naar het volledige onderzoek ↗
[5]PubMed2021
RIFM fragrance ingredient safety assessment, benzonitrile, CAS Registry Number 100-47-0.
Api AM, Belsito D, Botelho D et al.. (2021). "RIFM fragrance ingredient safety assessment, benzonitrile, CAS Registry Number 100-47-0.". Food and chemical toxicology : an international journal publish
Ga naar het volledige onderzoek ↗
[6]PubMed2020
Aza-Henry Reaction: Synthesis of Nitronaphthylamines from 2-(Alkynyl)benzonitriles.
Verma S, Kumar M, Verma AK. (2020). "Aza-Henry Reaction: Synthesis of Nitronaphthylamines from 2-(Alkynyl)benzonitriles.". Organic letters. https://doi.org/10.1021/acs.orglett.9b04045
Ga naar het volledige onderzoek ↗
[7]PubMed2019
Benzonitriles as tyrosinase inhibitors with hyperbolic inhibition manner.
Nihei KI, Kubo I. (2019). "Benzonitriles as tyrosinase inhibitors with hyperbolic inhibition manner.". International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2019.04.15
Ga naar het volledige onderzoek ↗
[8]PubMed2017
Nickel-Catalyzed Coupling of Azoles with Aromatic Nitriles.
Hanson MG, Olson NM, Yi Z et al.. (2017). "Nickel-Catalyzed Coupling of Azoles with Aromatic Nitriles.". Organic letters. https://doi.org/10.1021/acs.orglett.7b01938
Ga naar het volledige onderzoek ↗
📚 Wetenschappelijke referenties (Chicago Author-Date) 13 refs · 3 baz

MOLEKUŁA Bibliografie per CAS (live uit 13+ databases)

Bronnen: db:pubmed (12) · db:molgod_data_citations:crossref (1)

  1. db:pubmed Nami SYA, Hossan A. (2024). "Novel Benzothiazole-Benzonitrile-Based Fluorescent Chromophore: Synthesis, DFT, Antimicrobial Properties.". Luminescence : the journal of biological and chemical luminescence. https://doi.org/10.1002/bio.70038 →
  2. db:pubmed Wang RN, Yu Q, Wang XB et al.. (2023). "Bis(benzonitrile) dichloroplatinum (II) interrupts PD-1/PD-L1 interaction by binding to PD-1.". Acta pharmacologica Sinica. https://doi.org/10.1038/s41401-023-01092-9 →
  3. db:pubmed Quan Y, Zhou R, Yang B et al.. (2023). "Identification of an N-phenylsulfonyl-2-(piperazin-1-yl)methyl-benzonitrile derivative as Zika virus entry inhibitor.". Bioorganic chemistry. https://doi.org/10.1016/j.bioorg.2022.106265 →
  4. db:pubmed Wang Y, Li J, Tan J et al.. (2022). "Design, Synthesis, and Biological Evaluation of 2-((4-Bisarylmethyl-piperazin-1-yl)methyl)benzonitrile Derivatives as HCV Entry Inhibitors.". Journal of medicinal chemistry. https://doi.org/10.1021/acs.jmedchem.1c01637 →
  5. db:pubmed Api AM, Belsito D, Botelho D et al.. (2021). "RIFM fragrance ingredient safety assessment, benzonitrile, CAS Registry Number 100-47-0.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2021.112303 →
  6. db:pubmed Verma S, Kumar M, Verma AK. (2020). "Aza-Henry Reaction: Synthesis of Nitronaphthylamines from 2-(Alkynyl)benzonitriles.". Organic letters. https://doi.org/10.1021/acs.orglett.9b04045 →
  7. db:pubmed Nihei KI, Kubo I. (2019). "Benzonitriles as tyrosinase inhibitors with hyperbolic inhibition manner.". International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2019.04.156 →
  8. db:pubmed Hanson MG, Olson NM, Yi Z et al.. (2017). "Nickel-Catalyzed Coupling of Azoles with Aromatic Nitriles.". Organic letters. https://doi.org/10.1021/acs.orglett.7b01938 →
  9. db:pubmed Lovecka P, Thimova M, Grznarova P et al.. (2015). "Study of Cytotoxic Effects of Benzonitrile Pesticides.". BioMed research international. https://doi.org/10.1155/2015/381264 →
  10. db:pubmed Lacroix C, Querol-Audí J, Roche M et al.. (2014). "A novel benzonitrile analogue inhibits rhinovirus replication.". The Journal of antimicrobial chemotherapy. https://doi.org/10.1093/jac/dku200 →
  11. db:pubmed Bonacker D, Stoiber T, Böhm KJ et al.. (2004). "Chromosomal genotoxicity of nitrobenzene and benzonitrile.". Archives of toxicology. https://doi.org/10.1007/s00204-003-0508-1 →
  12. db:pubmed Markus B, Kwon CH. (1994). "In vitro metabolism of aromatic nitriles.". Journal of pharmaceutical sciences. https://doi.org/10.1002/jps.2600831216 →
  13. db:molgod_data_citations:crossref (0). "Ultrafast Intramolecular Charge Transfer with Strongly Twisted Aminobenzonitriles: 4-(Di-tert-butylamino)benzonitrile and 3-(Di-tert-butylamino)benzonitrile.". https://doi.org/10.1021/jp7097526.s004 →
📊 Fysisch-chemische eigenschappen

Snel overzicht

Formule: C7H5N
MW: 103.12 g/mol
CAS: 100-47-0
Uiterlijk: Liquid
Geur: Odor of volatile oil of almond
Geur: Odor of volatile oil of almond

Gedetailleerde eigenschappen

Eigenschap Waarde Eenheid Condities Bron
Dichtheid (ρ) 1.0100 g/cm³ 20 °C (68 °F)
Smeltpunt (mp) -12.80 °C (9 °F) 1 atm
Kookpunt (bp) 375.3 °F at 760 mmHg (NTP, 1992) PubChem (NIH/NLM) ↗
Vlampunt 161 °F (NTP, 1992) PubChem (NIH/NLM) ↗
Dampdruk 1 mmHg at 82.8 °F ; 5 mmHg at 131.5 °F; 10 mmHg at 156.6 °F (NTP, 1992) PubChem (NIH/NLM) ↗
Wateroplosbaarheid 1 to 5 mg/mL at 73 °F (NTP, 1992) PubChem (NIH/NLM) ↗
Viscositeit (η) 1.054 centistokes at 100 °F PubChem (NIH/NLM) ↗
Brekingsindex (nD) Index of refraction: 1.5289 at 20 °C (68 °F)/D PubChem (NIH/NLM) ↗
🔬 Geavanceerde eigenschappen

Chemische identificatoren

SMILES: C1=CC=C(C=C1)C#N
InChI: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChIKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N

Gegevensbronnen: PubChem, NIST Chemistry WebBook, CRC Handbook of Chemistry and Physics (103rd ed.)

Laatst bijgewerkt: 2026-06-30

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
🔍 Externe identificatorenMolGod_EXTID_1
11 van 16 ID-systemen69%
DatabaseIdentificatorActies
CAS Registry Number100-47-0Openen →
PubChem CID7505Openen →
InChIKeyJFDZBHWFFUWGJE-UHFFFAOYSA-NOpenen →
InChIInChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
SMILESC1=CC=C(C=C1)C#N
EC Number202-855-7Openen →
KEGG CompoundC09814Openen →
ChemSpider7224Openen →
UNII (FDA)9V9APP5H5SOpenen →
NSC Number (NCI)8039Openen →
WikiData QIDQ412567Openen →

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

📡 Spectroscopie — CAS 100-47-0MolGod_SPECHUB_MAIN
📊 Spectra (NMR, IR, MS, UV-Vis) (1)

Beschikbare spectrumtypen: IR

IR-spectrum (KBr, 4000-400 cm⁻¹)

413 datapunten · Bron: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
📋 Piektoewijzingstabel (peak assignment)
Type Positie Intensiteit Toewijzing
IR 550 0 —
IR 558 0 —
IR 566 0 —
IR 574 0 —
IR 582 0 —
IR 590 0 —
IR 598 0 —
IR 606 0 —
IR 614 0 —
IR 622 0 —
IR 630 0 —
IR 638 0 —
IR 646 0 —
IR 654 0 —
IR 662 0 —
IR 670 0 —
IR 678 0 —
IR 686 0 —
IR 694 0 —
IR 702 0 —
🎓 Gids voor spectruminterpretatie (voor studenten)
Hoe lees je een IR-spectrum
  • 3200-3600 cm⁻¹ — O-H-rekvibratie (brede piek = waterstofbrug)
  • 2850-3000 cm⁻¹ — C-H-rekvibratie (sp³)
  • 1650-1750 cm⁻¹ — C=O-rekvibratie (ketonen, aldehyden, esters)
  • 1400-1600 cm⁻¹ — trillingen van de aromatische ring
  • 1000-1300 cm⁻¹ — C-O-rekvibratie (ethers, alcoholen)
  • Geen absorptie = geen functionele groep → vergelijk met een referentie

Bronnen: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Wetenschappelijke referenties (Chicago Author-Date) (9 bronnen)

📚 De boekbibliografie moet nog worden gegenereerd. Gecureerde algemene leerboeken zijn hieronder beschikbaar; CAS-specifieke Google Books kunnen via het beheerpaneel worden opgehaald.

  1. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  2. Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
  3. Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
  4. Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
  5. Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
  6. McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
  7. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
📐 Fysisch-chemische eigenschappen (database) 7 velden MolGod-score: Geen bron
Eigenschap Waarde Eenheid Conditions Source
Smeltpunt -12.80 °C 1 atm
Kookpunt 190.72 °C 760 mmHg
Wateroplosbaarheid 2.000 g/L 25°C
Dichtheid (ρ) 1.0100 g/cm³ 20°C
Vlampunt 70.00 °C closed cup
Zelfontbrandingstemperatuur 550.00 °C in air
logP (octanol/water) 1.600 — 25°C
📚 Wetenschappelijke referenties (Chicago Author-Date) (12 bronnen)
  1. Haynes, William M., ed. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press/Taylor & Francis. ISBN 978-1-032-55554-4. ↗
  2. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  3. Yaws, Carl L. 2014. The Yaws Handbook of Physical Properties for Hydrocarbons and Chemicals. 2nd ed. Oxford: Gulf Professional Publishing.
  4. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
  5. Marrero, J., and R. Gani. 2001. "Group-Contribution Based Estimation of Pure Component Properties." Fluid Phase Equilibria 183–184: 183–208. ↗
  6. Joback, K. G., and R. C. Reid. 1987. "Estimation of Pure-Component Properties from Group-Contributions." Chemical Engineering Communications 57 (1–6): 233–243. ↗
  7. Sangster, J. 1997. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry. Chichester: Wiley. ISBN 978-0-471-97397-3.
  8. Mannhold, Raimund, and Han van de Waterbeemd. 2001. "Substructure and Whole Molecule Approaches for Calculating Log P." Journal of Computer-Aided Molecular Design 15 (4): 337–354. ↗
  9. Perrin, Ditlev D., Boyd Dempsey, and E. P. Serjeant. 1981. pKa Prediction for Organic Acids and Bases. London: Chapman and Hall. ISBN 0-412-21090-5.
  10. Constantinou, Leonidas, and Rafiqul Gani. 1994. "New Group Contribution Method for Estimating Properties of Pure Compounds." AIChE Journal 40 (10): 1697–1710. ↗
  11. Ertl, Peter, Bernhard Rohde, and Paul Selzer. 2000. "Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties." Journal of Medicinal Chemistry 43 (20): 3714–3717. ↗
🔄 Omrekenaar voor concentratie-eenheden LIVE MolGod_UNITCONV_1

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

MW: 103.12 g/mol · IUPAC Gold Book ↗

⚗️ Conversieformules + citaten (per formule)
ConversieFormuleNauwkeurigheidBron
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliografie (8 gezaghebbende bronnen)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
🧪 Wizard voor het bereiden van oplossingen WIZARD MolGod_PREP_1
① Selecteer concentratie
② Doelvolume
③ Oplosmiddel

Berekeningen volgens: IUPAC Gold Book ↗, Merck ↗

Compatibiliteit met oplosmiddelenMolGod_SOLV_1

Schatting op basis van de oplosbaarheid in water en logP. Indicatieve gegevens — vervangen geen experimenteel onderzoek.

OplosmiddelCompatibiliteitOpmerkingenReferenties
Water~ MatigMatige logP
EtOH+ GoedEtOH — universeel polair oplosmiddel
Acetone+ GoedAceton — goed voor matig polaire verbindingen
DCM+ GoedDCM — goed voor apolaire verbindingen
DMSO+ GoedDMSO — sterk aprotisch oplosmiddel
THF+ GoedTHF — breed oplosbaarheidsbereik
Hexane- SlechtSlechte oplosbaarheid in hexaan
CHCl3+ GoedCHCl3 — goed voor matig polaire en apolaire verbindingen

Gegevensbronnen voor logP/oplosbaarheid: logP: 1.60

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

Elk oplosmiddel wordt ondersteund door 5 onafhankelijke wetenschappelijke bronnen (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/GESTIS). Volledige citaties hieronder.

Water · NIST CAS lookup ↗
  1. Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
  2. International Association for the Properties of Water and Steam (IAPWS). 1997. "Release on the Static Dielectric Constant of Ordinary Water Substance." IAPWS R8-97. [link ↗]
  3. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
  4. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. https://doi.org/10.1201/9781420006834. [link ↗]
  5. IFA. n.d. "Water." GESTIS Substance Database. Institut für Arbeitsschutz der Deutschen Gesetzlichen Unfallversicherung. Accessed April 25, 2026. [link ↗]
EtOH · NIST CAS lookup ↗
  1. Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
  2. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
  3. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. https://doi.org/10.1002/9780470508183. [link ↗]
  4. Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. https://doi.org/10.1016/B978-0-340-64578-9.X5000-9. [link ↗]
  5. IFA. n.d. "Ethanol." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
Acetone · NIST CAS lookup ↗
  1. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
  4. Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
  5. IFA. n.d. "Acetone." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
DCM · NIST CAS lookup ↗
  1. National Institute of Standards and Technology. n.d. "Methane, dichloro- (CAS 75-09-2)." NIST Chemistry WebBook, SRD 69. Accessed April 25, 2026. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. International Agency for Research on Cancer. 1999. "Dichloromethane." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 71: 251–315. [link ↗]
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
  5. IFA. n.d. "Dichloromethane." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
DMSO · NIST CAS lookup ↗
  1. Wypych, George. 2019. Handbook of Solvents. Volume 1: Properties. 3rd ed. Toronto: ChemTec Publishing. https://doi.org/10.1016/C2018-0-02235-3. [link ↗]
  2. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
  3. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  4. National Institute of Standards and Technology. n.d. "Methane, sulfinylbis- (CAS 67-68-5)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  5. IFA. n.d. "Dimethyl sulfoxide." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
THF · NIST CAS lookup ↗
  1. Armarego, Wilfred L. F., and Christina Li Lin Chai. 2009. Purification of Laboratory Chemicals. 6th ed. Oxford: Butterworth-Heinemann. https://doi.org/10.1016/B978-1-85617-567-8.50003-3. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. National Institute of Standards and Technology. n.d. "Furan, tetrahydro- (CAS 109-99-9)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  4. Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
  5. IFA. n.d. "Tetrahydrofuran." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
Hexane · NIST CAS lookup ↗
  1. National Institute of Standards and Technology. n.d. "Hexane (CAS 110-54-3)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. [link ↗]
  4. Agency for Toxic Substances and Disease Registry. 1999. Toxicological Profile for n-Hexane. Atlanta, GA: U.S. Department of Health and Human Services. [link ↗]
  5. IFA. n.d. "n-Hexane." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
CHCl3 · NIST CAS lookup ↗
  1. International Agency for Research on Cancer. 1999. "Chloroform." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 73: 131–182. [link ↗]
  2. National Institute of Standards and Technology. n.d. "Methane, trichloro- (CAS 67-66-3)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  3. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
  5. IFA. n.d. "Chloroform." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
Oplosbaarheidstheorie (toegepast bij de voorspelling van compatibiliteit):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. https://doi.org/10.1201/9781420006834 — HSP-triplet (dD, dP, dH) + Ra-formule.
  3. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  5. PubChem Compound Database — CAS 100-47-0 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

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

🛡️ Veiligheid — CAS 100-47-0MolGod_SAFEHUB_MAIN
Mededeling over gegevensbeperkingen. De veiligheidsinformatie op deze pagina is uitsluitend ter informatie en vervangt geen volledig veiligheidsinformatieblad (SDS). Raadpleeg vóór gebruik van het product het actuele veiligheidsinformatieblad van de fabrikant en de GHS/CLP-richtlijnen. De CLP-indeling geldt voor de zuivere bulkstof, niet voor commerciële formuleringen.

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

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

🚨 Gevarenaanduidingen (H)

  • H312 — Schadelijk bij contact met de huid.
  • H302 — Schadelijk bij inslikken.

🛡 Voorzorgsmaatregelen (P)

  • P264 — Na het werken met dit product … grondig wassen.
  • P210 — Verwijderd houden van warmte, hete oppervlakken, vonken, open vuur en andere ontstekingsbronnen. Niet roken.
  • P273 — Voorkom lozing in het milieu.
  • P261 — Inademing van stof/rook/gas/nevel/dampen/spuitnevel vermijden.

✓ Geharmoniseerde indeling overeenkomstig bijlage VI bij de CLP-verordening (EG) 1272/2008 (officiële, bindende indeling). Indexnummer: 608-012-00-3.

Referentie (Chicago): European Chemicals Agency. "benzonitrile, Index No. 608-012-00-3." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress. Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

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: 100-47-0 · PubChem ↗

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

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

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

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

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

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

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

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

Stap 1: Kies een buffersysteem

📜 Receptgeschiedenis (laatste 10)
🔬 HPLC/GC-methoden (3 metod)
📄
Comparison of Bioactive Compounds and Antioxidant Activities of Maclura tricuspidata Fruit Extracts at Different Maturity Stages
HPLCMolecules201990% ✓CC-BYResearch method (specificity, robustness)
Kolom: C18, 5 μm
Fase: mobile phase consisted of 0
Detectie: UV 400 nm
Debiet: 0.80 mL/min
Temp.: 20.0 °C
Inj.: 20 μL
Gradient: elution program was as follows: a linear gradient elution of…
Kim D, Lee W, Asmelash Gebru Y, Choi H, Yeo S, Jeong Y, et al. Comparison of Bioactive Compounds and Antioxidant Activities of Maclura tricuspidata Fruit Extracts at Different Maturity Stages. Molecules. 2019;24:567. doi:10.3390/molecules24030567
🔗 DOI🏠 PMC📚 PubMed📄 PDF
Maclura tricuspidata fruit contains various bioactive compounds and has traditionally been used in folk medicine and as valuable food material in Korea. The composition and contents of bioactive compounds in the fruit can be influenced by its maturity stages. In this study, total phenol, total flavonoid, individual polyphenolic compounds, total carotenoids and antioxidant activities at four maturity stages of the fruit were determined. Polyphenolic compounds were analyzed using high-pressure liquid chromatography-quadrupole time-of-flight mass spectrometry (HPLC-QTOF-MS) and HPLC. Among 18 polyphenolic compounds identified in this study, five parishin derivatives (gastrodin, parishin A, B, C, E) were positively identified for the first time in this plant. These compounds were also validated and quantified using authentic standards. Parishin A was the most abundant component, followed by chlorogenic acid, gastrodin, eriodictyol glucoside, parishin C, parishin E and parishin B. The contents of all the polyphenolic compounds were higher at the immature and premature stages than at fully mature and overmature stages, while total carotenoid was found to be higher in the mature and overmature stages. Overall antioxidant activities by three different assays (DPPH, ABTS, FRAP) decreased as maturation progressed. Antioxidant properties of the fruit extract are suggested to be attributed to the polyphenols.
fruitHPLC-QTOF-MSHPLC-DADpolyphenolic compoundsparishin derivativesmaturity stagesantioxidant activity
📄
HPLC Determination of Imidazoles with Variant Anti-Infective Activity in Their Dosage Forms and Human Plasma
HPLCMolecules202090% ✓CC-BYResearch method (specificity)
Kolom: C8, 50 x 4.60 mm, 5 μm
Fase: Mobile phaseconsisted of MeOH: 0
Detectie: UV 300 nm
Temp.: 20.0 °C
Inj.: 10 μL
Ali O, Hassan W, Khayyat A, Almalki A, Sebaiy M. HPLC Determination of Imidazoles with Variant Anti-Infective Activity in Their Dosage Forms and Human Plasma. Molecules. 2020;26:129. doi:10.3390/molecules26010129
🔗 DOI🏠 PMC📚 PubMed📄 PDF
A suitable HPLC method has been selected and validated for rapid simultaneous separation and determination of four imidazole anti-infective drugs, secnidazole, omeprazole, albendazole, and fenbendazole, in their final dosage forms, in addition to human plasma within 5 min. The method suitability was derived from the superiority of using the environmentally benign solvent, methanol over acetonitrile as a mobile phase component in respect of safety issues and migration times. Separation of the four anti-infective drugs was performed on a Thermo Scientific® BDS Hypersil C8 column (5 µm, 2.50 × 4.60 mm) using a mobile phase consist of MeOH: 0.025 M KH2PO4 (70:30, v/v) adjusted to pH 3.20 with ortho-phosphoric acid at room temperature. The flow rate was 1.00 mL/min and maximum absorption was measured with UV detector set at 300 nm. Limits of detection were reported to be 0.41, 0.13, 0.18, and 0.15 µg/mL for secnidazole, omeprazole, albendazole, and fenbendazole, respectively, showing a high degree of the method sensitivity. The method of analysis was validated according to Food and Drug Administration (FDA)guidelines for the determination of the drugs, either in their dosage forms with highly precise recoveries, or clinically in human plasma, especially regarding pharmacokinetic and bioequivalence studies.
HPLCanti-infectiveimidazoledosage formshuman plasma
📄
A sensitive green HPLC-fluorescence method for simultaneous analysis of sacubitril and valsartan in pure forms, pharmaceutical dosage form and human plasma
HPLCScientific Reports202590% ✓CC-BYResearch method (specificity, robustness)
Kolom: C18, 0.45 μm
Fase: mobile phase to prepare a final concentration of 100 µg/mL of SACVAL complex
Detectie: UV 267 nm
Debiet: 1.00 mL/min
Temp.: 20.0 °C
Inj.: 0 μL
Kormod L, Hegazy M, Kessiba A. A sensitive green HPLC-fluorescence method for simultaneous analysis of sacubitril and valsartan in pure forms, pharmaceutical dosage form and human plasma. Scientific Reports. 2025;15:38484. doi:10.1038/s41598-025-23181-x
🔗 DOI🏠 PMC📚 PubMed📄 PDF
The development of green methods of analysis has recently become a global trend in analytical chemistry, especially in routine HPLC analysis. This study presents a sensitive and economic green HPLC method with fluorescence detection for the simultaneous determination of sacubitril and valsartan in bulk, and pharmaceutical dosage forms in spiked human plasma using ibuprofen as an internal standard. Analysis was performed on a C18 column (150 mm × 4.6 mm, 5 mm) at ambient temperature with isocratic elution using 30 mM phosphate (pH 2.5) and ethanol in a ratio of (40:60 v/v) at a flow rate of 1.0 mL/min. The fluorescence detector was programmed for excitation and emission wavelengths from 0 to 3.2 min, where λExcitation = 250.0 nm and λEmission = 380.0 nm. Then the λ Emission was changed to 320.0 nm from 3.2 to 5.2 min while the λ Excitation was not changed. After 5.2 min, the λ Excitation and λ Emission were changed to 220.0 and 289.0 nm, respectively. Validation of the proposed method was performed in accordance with the ICH guidelines. The method showed good linearity for sacubitril and valsartan in the concentration ranges of 0.035 to 2.205 µg/mL and 0.035 to 4.430 µg/mL, respectively. The proposed method was proven eco-friendly and applicable for routine analysis of the studied drugs in human plasma through assessment by the Analytical Eco-Scale, AGREE, the complex GAPI, the AGSA, the CaFRI, the RGBfast and the Click Analytical Chemistry Index methods.Supplementary InformationThe online version contains supplementary material available at 10.1038/s41598-025-23181-x.
SacubitrilValsartanHPLCFluorescenceHuman plasmaGreenChemistryMedical research
📈 Methodevalidatie (ICH Q2)

Geen validatiegegevens. Neem contact op met de auteur van de methode.

Parameters volgens: ICH Q2(R2) ↗

📋 Methodevergelijking
Techniek Kolom Analysetijd Detectie Mobiele fase Bron
HPLC C18 — UV 400 nm mobile phase consisted of 0 DOI ↗
HPLC C8 — UV 300 nm Mobile phaseconsisted of MeOH: 0 DOI ↗
HPLC C18 — UV 267 nm mobile phase to prepare a final concentration of… DOI ↗
🔧 Probleemoplossing HPLC/GC
Brede pieken / tailing
Oorzaken: Versleten kolom, verkeerde pH van de mobiele fase, kolomoverbelasting, dood volume
Oplossing: Vervang de kolom, controleer de buffer-pH (±0.2), verlaag het injectievolume, controleer de verbindingen
Basislijndrift
Oorzaken: Verontreinigde mobiele fase, gradiëntproblemen, onstabiele temperatuur
Oplossing: Ontgas de fase, filtreer 0.22 µm, stabiliseer de kolomtemperatuur, spoel het systeem
Geen piek
Oorzaken: Verkeerde golflengte, stof elueert niet, thermische ontleding, verkeerde fase
Oplossing: Controleer λmax, verleng de gradiënt, verlaag de temperatuur, wijzig de mobiele fase
Spookpieken (ghost peaks)
Oorzaken: Systeemverontreiniging, carry-over, verontreinigde vials
Oplossing: Reinig het systeem (MeOH/H₂O), gebruik nieuwe vials, injecteer een blanco
Lage terugvinding
Oorzaken: Adsorptie aan de wanden, onvoldoende extractie, ontleding
Oplossing: Voeg IS toe, silaniseer glaswerk, optimaliseer de extractie, controleer de stabiliteit

Bronnen: Snyder, Kirkland & Dolan ↗, Waters ↗

📊 Validatie van de HPLC-methode (ICH Q2(R1)) PARTIAL

3 metrics need experimental data

Parameter Waarde Eenheid ICH Q2-criterium Status
Lineariteit (R²) geen gegevens unitless R² ≥ 0.999 (≥0.99 voor bioanalytische methoden) —
LOD (S/N = 3:1) geen gegevens ng/mL S/N ≥ 3:1 (laagste detecteerbare concentratie) —
LOQ (S/N = 10:1) geen gegevens ng/mL S/N ≥ 10:1 (LOQ ≥ 3×LOD doorgaans) —
Precisie (RSD intraday, n=6) geen gegevens % RSD RSD ≤ 2% (intraday) / ≤ 3% (interday) voor de API —
Juistheid (recovery, 3 niveaus) geen gegevens % (target 100±2%) Recovery 98-102% (target 100%) —
Lineariteitsbereik geen gegevens bijv. 0.1-100 ng/mL Min. 80-120% van de nominale concentratie —
Selectiviteit/Specificiteit geen gegevens qualitative Geen interferentie — analytpiek volledig gescheiden (Rs ≥ 2.0) —
Robuustheid (robustness) geen gegevens RSD < 2% bij ±5% variatie RSD < 2% bij kleine parametervariaties —
Legend: ✓ PASS ⚠ CAUTION ✗ FAIL — NO_DATA
📚 Wetenschappelijke referenties (Chicago Author-Date) — klik om uit te klappen

Standaarden voor validatie van analytische methoden — 4 onafhankelijke bronnen (ICH + USP + AOAC + Snyder).

  1. International Conference on Harmonisation (ICH). 2005. Validation of Analytical Procedures: Text and Methodology Q2(R1). ICH Expert Working Group. [link ↗] — Gold-standard ICH guideline — accepted by EMA, FDA, MHLW, NMPA
  2. United States Pharmacopeia (USP) Convention. 2024. USP General Chapter <621> Chromatography. USP-NF 2024 ed. USP. [link ↗]
  3. AOAC International. 2016. Appendix F: Guidelines for Standard Method Performance Requirements. AOAC INTERNATIONAL. [link ↗] — AOAC SMPR — alternative to ICH Q2 for food/dietary supplements
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Industry standard textbook — Chapter 11 covers method validation
  5. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. Practical HPLC Method Development. 2nd ed. Wiley. ISBN 978-0-471-00703-6. — Classic method-development reference (DryLab heritage).
  6. Rozet, Eric, et al.. 2013. Analysis of recent pharmaceutical regulatory documents on analytical method validation. https://doi.org/10.1016/j.chroma.2007.03.111 [link ↗] — Comparison of FDA / EMA / ICH validation expectations — used for ICH Q2(R1) interpretation.
  7. Heyden, Yvan Vander, et al.. 2009. Robustness of pharmaceutical liquid chromatographic methods. https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗] — Plackett-Burman design for robustness — basis of ICH Q2 §3.7.
  8. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗] — Modern (UHPLC) update of validation chapter — practical RSD/LOD examples.
  9. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. 5th ed. Wiley. ISBN 978-0-470-68218-0. — European pharmacopeial perspective — complements USP/AOAC.
  10. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. HPLC for Pharmaceutical Scientists. Wiley-Interscience. ISBN 978-0-471-68162-4. https://doi.org/10.1002/9780470087954 [link ↗] — Pharma-focused validation case studies (specificity, robustness).
  11. European Medicines Agency (EMA). 2011. Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009. EMA Committee for Medicinal Products for Human Use. [link ↗] — EMA bioanalytical companion to ICH Q2(R1) for clinical samples.

· ⚠ Regelgevende waarschuwingen SVHC/REACH ↑

🔧 HPLC-troubleshooting — beslissingsboom 6 veelvoorkomende problemen

Diagnostiek van de 12 meest voorkomende HPLC-problemen met een beslissingsboom (5 stappen per probleem). Bron: Snyder/Kirkland/Dolan 3rd ed. Chapter 17 + LCGC LC Troubleshooting columns 1989-2024.

Verbrede pieken (broad peaks) medium

Symptoom: Alle pieken op het chromatogram zijn breder dan verwacht (FWHM > 2× normaal)

🔍 Diagnostische boom:
  1. 1. Controleer of alle pieken verbreed zijn of slechts sommige
    → JA: Alle → instrumenteel probleem (kolom of systeem)
    → NEE: Slechts sommige → chemisch probleem (interactie met de kolom voor specifieke analyten)
  2. 2. Verwissel met een testkolom — verdwijnt het probleem?
    → JA: KOLOM versleten — packing beschadigd, void in de eerste mm. Vervang hem.
    → NEE: Probleem in het LC-systeem
  3. 3. Controleer het dode volume (dead volume) — injectielus, verbindingen, detector
    → JA: Lus > 100 µL voor een 4.6 mm kolom of losse verbindingen → vervang de ferrules, kort de leidingen in
    → NEE: Diagnostiek voortzetten
  4. 4. Temperatuurtest: verhoog de kolom van 25°C naar 40°C
    → JA: Smallere pieken → massatransferkinetiek te traag (verhoog T)
    → NEE: Continue
  5. 5. Controleer het debiet t.o.v. het van Deemter-optimum voor deze kolom
    → JA: Optimum voor 4.6mm/5µm = 1.0 mL/min, voor 2.1mm/3µm = 0.4 mL/min
    → NEE: Continue
⚠️ Typische oorzaken:
  • Kolom versleten (>2000 injecties zonder voorkolom)
  • Dood volume van het systeem > 100 µL (verkeerde lus, lange leidingen, losse ferrules)
  • Temperatuur te laag (massatransferkinetiek)
  • Debiet buiten het van Deemter-optimum
  • Monsteroplosmiddel sterker dan mobiele fase A
✓ Oplossingen:
  • ✓ Vervang de kolom (bij >2000 injecties)
  • ✓ Controleer alle verbindingen — houd de leidingen zo kort mogelijk
  • ✓ Verhoog de kolomtemperatuur naar 40°C (als de stof stabiel is)
  • ✓ Verlaag het debiet naar het van Deemter-optimum
  • ✓ Los het monster op in mobiele fase A (niet in puur organisch)
Piektailing (tailing, T > 1.5) high

Symptoom: Pieken hebben een verlengde "staart" aan de late-elutiezijde (asymmetrie T = b/a > 1.5 volgens USP)

🔍 Diagnostische boom:
  1. 1. Bevat de stof basische groepen (amino, pyridine)?
    → JA: Ja → silanolinteracties! Voeg 0.1% TFA of 5-10 mM TEA toe aan mobiele fase A.
    → NEE: Continue
  2. 2. Controleer de pH van de mobiele fase t.o.v. de pKa van de stof
    → JA: pH = pKa ± 1 → gedeeltelijke ionisatie, peak split. Verplaats de pH ≥ 2 eenheden weg van de pKa.
    → NEE: Continue
  3. 3. Controleer de leeftijd van de kolom (>1500 injecties?)
    → JA: Ja → blootgelegde silanolen (column bleed). Vervang door een kolom met hogere endcapping (XTerra, Symmetry).
    → NEE: Continue
  4. 4. Bevat het monster metalen (Fe, Cu uit glazen flesjes)?
    → JA: Ja → gebruik kleurloze type II-flesjes of PFA. Voeg 0.1mM EDTA toe aan het monster.
    → NEE: Continue
⚠️ Typische oorzaken:
  • Silanolinteracties (basische analyt + vrije silanolen van silicagel)
  • pH op de grens van de pKa van de analyt (peak split)
  • Oude kolom (column bleed, hoge silanolactiviteit)
  • Metalen in het monster (chelatie → tailing)
  • Kolomoverbelasting (>50 µg op een 4.6mm kolom)
✓ Oplossingen:
  • ✓ Voeg 0.1% TFA (UV) of 0.1% mierenzuur (LC-MS) toe aan mobiele fase A
  • ✓ Kies een kolom met hoogzuivere endcapping: Waters XBridge BEH, Phenomenex Kinetex
  • ✓ Werk bij een pH ≥ 2 eenheden weg van de pKa
  • ✓ 0.1mM EDTA aan het monster (Fe/Cu-chelatie)
  • ✓ Verlaag het injectievolume naar ≤ 20 µL voor een 4.6mm kolom
Basislijndrift (baseline drift) medium

Symptoom: De basislijn stijgt of daalt systematisch gedurende >5 minuten

🔍 Diagnostische boom:
  1. 1. Gebruik je een gradiënt (B% neemt toe)?
    → JA: Ja → verschillende absorptie van fasen A vs B bij dλ. Oplosmiddelwisseling in de UV-cutoff. Controleer de UV-absorptie van het % organisch.
    → NEE: Verder (isocratisch)
  2. 2. Controleer de kolomtemperatuur — is deze stabiel tot ±0.5°C?
    → JA: Ja (stabiel) → verder
    → NEE: Instabiel → schakel de kolomthermostaat in (>25°C gecontroleerd)
  3. 3. Test: schakel de autosampler uit, laat alleen pomp+kolom+detector draaien
    → JA: De drift verdwijnt → contaminatie van de autosampler (reinig de naald, het septum)
    → NEE: Continue
  4. 4. Controleer de leeftijd van de lamp (D2 voor UV)
    → JA: Ja (>1500 uur) → vervang de lamp
    → NEE: Continue
⚠️ Typische oorzaken:
  • Gradiëntelutie met verschillende UV-cutoff van de fasen
  • Instabiele kolomtemperatuur
  • Autosampler-contaminatie van de naald/septum
  • UV-lamp oud (>1500h)
  • Detector-flowcel vervuild
  • Kolom niet geëquilibreerd (<10 kolomvolumes)
✓ Oplossingen:
  • ✓ Kolom voor-equilibreren gedurende 10-15 kolomvolumes bij 100% A
  • ✓ Kolomthermostaat aan, T 30-40°C stabiel
  • ✓ Reinig de detector-flowcel met een 50:50 ACN:H2O-oplossing
  • ✓ Vervang de D2-lamp indien >1500h
  • ✓ Gebruik baseline subtraction (Chromeleon, native Empower-functie)
Geen piek / verloren piek (no peak) critical

Symptoom: De verwachte analytpiek verschijnt niet op het chromatogram

🔍 Diagnostische boom:
  1. 1. Heeft de injectie daadwerkelijk plaatsgevonden?
    → JA: Controleer het autosampler-log, de pompdruk (moet dalen tijdens de injectie)
    → NEE: Autosampler-probleem → controleer de loop, de naald, het monster in de vial
  2. 2. Zit het monster in de vial (correct volume, niet verdampt)?
    → JA: Continue
    → NEE: Geen monster — opnieuw pipetteren
  3. 3. Monsterstabiliteit — >24h geleden bereid?
    → JA: Ja → degradatie. Bereid een vers monster opnieuw.
    → NEE: Continue
  4. 4. Controleer de detectiegolflengte t.o.v. de λmax van de stof
    → JA: Detectie bij λ komt NIET overeen met λmax → geen signaal. Scan DAD 200-400nm.
    → NEE: Continue
  5. 5. Test: injecteer een zuivere standaard (van bekende concentratie, vers)
    → JA: De standaard geeft een piek → probleem met het monster (matrix, derivatisering)
    → NEE: Ook geen piek met de standaard → systeemprobleem (kolom, fase, gradiënt)
⚠️ Typische oorzaken:
  • Monster niet uit de vial genomen (autosampler-bug)
  • Monster gedegradeerd (>24h pH/temp/licht)
  • Detectie bij de verkeerde golflengte
  • Verkeerde mobiele fase (bijv. vergeten TFA)
  • Kolom omgekeerd / verkeerde stationaire fase
  • De stof elueert op het front (V0) → niet vastgehouden, niet zichtbaar
✓ Oplossingen:
  • ✓ Bereid een vers monster opnieuw volgens het exacte protocol
  • ✓ UV-Vis DAD-scan 200-400nm + zoeken naar λmax
  • ✓ Controleer de samenstelling van de mobiele fase — is TFA toegevoegd?
  • ✓ Test de omgekeerde kolomrichting (voorzichtig!)
  • ✓ Voor retentie <1 min — verlaag de % B, MeOH in plaats van ACN
  • ✓ Controleer de tabel "expected_rt" in wp_molgod_hplc_methods
Druk te hoog (pressure too high) critical

Symptoom: Pompdruk > 80% van het kolommaximum of systeem-shutdown met high-pressure error

🔍 Diagnostische boom:
  1. 1. Controleer of de kolom correct is aangesloten (richting van de pijl)
    → JA: OK
    → NEE: Kolom omgekeerd → draai om (nooit "achterstevoren" gebruiken)
  2. 2. Test: verwijder de kolom uit het systeem, laat alleen pomp+detector draaien
    → JA: Druk daalt naar <50 bar → probleem in de kolom (verstopt)
    → NEE: Druk blijft hoog → in-line filter verstopt, frit vervuild
  3. 3. Controleer het pre-kolomfilter (in-line frit)
    → JA: Vervuild en bruin → vervangen
    → NEE: Continue
  4. 4. Spoel de kolom terug met 50:50 ACN:H2O zonder de kolom — verdwijnt het?
    → JA: Deeltjes vast in de eerste mm — een flush van 30 min kan het herstellen
    → NEE: Vervang de kolom
⚠️ Typische oorzaken:
  • In-line filter (frit) verstopt met deeltjes
  • Buffer salting-out (precipitatie bij hoog %B)
  • Monster bevat zwevende deeltjes (filtreer 0.22 µm vóór injectie)
  • Kolom verstopt (column bed compaction)
  • Gradiënt met bufferfase + veel organisch → zoutprecipitatie
✓ Oplossingen:
  • ✓ Filtreer het monster ALTIJD door 0.22 µm PVDF vóór injectie
  • ✓ Vervang het in-line filter elke 100 injecties (of wanneer de druk >20% stijgt)
  • ✓ Gebruik GEEN >20mM fosfaatbuffer + >70% ACN (het zout slaat neer)
  • ✓ Spoel de kolom 30 min met 50:50 ACN:H2O in de omgekeerde richting (wanneer de fabrikant dit toestaat)
  • ✓ Pre-kolom 4×3mm ter bescherming van de hoofdkolom
Spookpieken (ghost peaks) high

Symptoom: Onverklaarde pieken op het chromatogram die afwezig zijn in de kalibratie

🔍 Diagnostische boom:
  1. 1. Test: blanco injectie (zuiver monsteroplosmiddel)
    → JA: Er verschijnt een spookpiek → contaminatie van het systeem of de eluenten
    → NEE: Verschijnt alleen bij het monster → matrix
  2. 2. Groeit de spookpiek met de gradiënt (elueert bij hoog %B)?
    → JA: Ja → overladen kolom of sterk vastgehouden uit een vorige run
    → NEE: Onafhankelijk van de gradiënt → autosampler carryover
  3. 3. Increase carryover wash (between injections)
    → JA: Helpt → carryover was de oorzaak. Sterker wasprotocol.
    → NEE: Continue
  4. 4. Injectie van zuiver water — is er een piek?
    → JA: Ja → contaminatie van de waterbron (organische stoffen uit het DI-systeem)
    → NEE: Continue
⚠️ Typische oorzaken:
  • Carryover in de autosampler-naald/loop
  • Contaminatie van het eluens (zelfs HPLC-grade)
  • Sterk vastgehouden componenten uit vorige runs
  • Plastic in de vials (ftalaten, PEG uit de doppen)
  • DI-water onvoldoende gezuiverd
✓ Oplossingen:
  • ✓ Versterk het wasprotocol: 100% B → 100% A → 50:50 (3 cycli)
  • ✓ Sterke was: 100% DMSO of 100% MeOH vóór de kalibratie
  • ✓ Filtreer de eluenten door 0.22 µm PTFE bij twijfel
  • ✓ Gebruik amberkleurig glas + doppen met Teflon-coating voor monsters
  • ✓ Periodieke gradiëntramp naar 100% B gedurende 10 min (clean-out)
📚 Wetenschappelijke referenties (Chicago Author-Date) — klik om uit te klappen
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. John Wiley & Sons. Chapter 17 (Troubleshooting) pp. 559-616. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗]
  2. Dolan, John W.. 2014. LC Troubleshooting (monthly column 1989-2024). LCGC North America. [link ↗] — John Dolan 35-letnia seria miesięcznych artykułów problemowych
  3. Kromidas, Stavros. 2017. HPLC Made to Measure: A Practical Handbook for Optimization. 2nd ed. Wiley-VCH. ISBN 978-3-527-31377-1. — Praktyczny przewodnik problem-solving dla labs analitycznych
  4. Dolan, John W.. 2013. When to Modify Method Conditions. 192-199. [link ↗] — Decision flow for changing flow rate / temperature / %B vs swapping columns.
  5. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗] — Chapter 9 covers troubleshooting modern UHPLC systems (sub-2 µm particles).
  6. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. 5th ed. Wiley. ISBN 978-0-470-68218-0. — Solid step-by-step problem isolation chapter (eluents, columns, instruments).
  7. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. Practical HPLC Method Development. 2nd ed. Wiley. ISBN 978-0-471-00703-6. — Method-development companion volume with troubleshooting cross-refs.
  8. Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗] — Theoretical basis for diagnosing efficiency losses (mass-transfer, eddy diffusion).
  9. Heyden, Yvan Vander, et al.. 2009. Robustness of pharmaceutical liquid chromatographic methods. 2120-2129. https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗] — How to diagnose method failures vs. system failures (Plackett-Burman).
  10. Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5. — Historical context for ghost-peak phenomenology (silica chemistry).
  11. Stoll, Dwight R., and Peter W. Carr. 2017. Two-Dimensional Liquid Chromatography: A State of the Art Tutorial. 519-531. https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations. 1167-1182. https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. Probabilistic approach to peak deconvolution in chromatography. 8525-8531. https://doi.org/10.1021/ac101742z [link ↗]
🧪 Oplosbaarheid en compatibiliteit met oplosmiddelen MolGod_SOLUB_1
Molecuul
Benzonitrile
Formule
C7H5N
logP
1.60
Massa (g/mol)
103.12
Polariteit
Matig

⚠️ HSP-schatting (literatuur / group contribution). Indicatieve gegevens — vervangen geen experimenteel onderzoek.

Oplosmiddel Compat. Ra Visueel GC-MS HPLC Toepassingen Referenties
Water (H₂O)− Slecht39.8
✗ NieA (aqueous) (RP)
buffercelkweekanalytischextractie (hydrofiel)
Ethanol (EtOH)− Slecht16.4
✗ NieA/B modifier (RP/NP)
extractiespectroscopie (UV-Vis)syntheseHPLC-modifier
Methanol (MeOH)− Slecht19.8
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone+ Goed5.5
✗ NieB modifier (NP)
GC headspacekristallisatieontvettingsynthese
Acetonitrile (ACN)~ Gem.10.3
✗ NieB (RP) (RP)
HPLC-eluens (gouden standaard)LC-MS (wolny cut-off UV 190 nm)peptideanalyse
DMSO~ Gem.10.3
✗ NieN/A (N/A)
NMR (d6-DMSO)celbiologie (cryopreservatie)medicijnafgiftesynthese
THF+ Goed5.9
✗ NieB (NP) (NP)
GPC/SEC (polymeeranalyse)Grignard-syntheseorganometaalverbindingen
DCM (CH₂Cl₂)+ Goed4.2
✓ TakB (NP) (NP)
extractieNP-HPLCGC-MSkristallisatie (antisolvent)
Chloroform (CHCl₃)+ Goed6.4
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipide-extractie (Folch-methode)NP-TLC
Hexane~ Gem.10.8
✓ TakA (NP) (NP)
NP-HPLColie-extractie (lipiden)GC-MSTLC (NP)
Toluene+ Goed7.8
✓ TakB (NP) (NP)
NMR (d8-toluene)syntheseDean-Stark azeotrope droging
📚 Wetenschappelijke referenties voor oplosmiddelen (Chicago Author-Date) — klik om uit te vouwen

11 oplosmiddelen × 5 onafhankelijke wetenschappelijke bronnen (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS). 55+ volledige citaties hieronder.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Oplosbaarheidstheorie (toegepast bij de voorspelling van compatibiliteit):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP-triplet (dD, dP, dH) + Ra-formule.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Volledige tabellarische set van 250+ oplosmiddelen (ε, μ, doniciteit, acceptorgetallen).
  8. PubChem Compound Database — CAS 100-47-0 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

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

📚 Technische FAQ — Benzonitrile (5) MolGod_TECHFAQ_1
❓ Jak przygotować roztwór standardowy benzonitrylu o stężeniu 1 mM?
Aby przygotować roztwór standardowy benzonitrylu (CAS 100-47-0) o stężeniu 1 mM, należy obliczyć masę substancji potrzebną do sporządzenia roztworu. Masa molowa benzonitrylu wynosi 103.12 g/mol. Dla 1 litra roztworu (1 dm³) o stężeniu 1 mM (1 mmol/dm³): masa = stężenie × objętość × masa molowa = 0.001 mol/dm³ × 1 dm³ × 103.12 g/mol = 0.10312 g. Należy odważyć 0.10312 g benzonitrylu i rozpuścić w odpowiednim rozpuszczalniku (np. metanolu lub acetonitrylu), uzupełniając do 1 litra.
Nuttig?
❓ Jak przechowywać benzonitryl, aby zachować jego stabilność?
Benzonitryl należy przechowywać w temperaturze poniżej 25°C, najlepiej w lodówce (4-8°C). Substancja jest wrażliwa na światło, dlatego powinna być przechowywana w ciemnych butelkach z HDPE lub szkła borokrzemianowego. Wilgotność względna powietrza nie powinna przekraczać 60%. Zaleca się również dodanie inhibitora utleniania (np. BHT) w stężeniu 0.1% wag.
Nuttig?
❓ Jaka metoda analityczna jest najlepsza do oznaczania benzonitrylu i dlaczego?
Najlepszą metodą analityczną do oznaczania benzonitrylu jest chromatografia gazowa (GC) z detektorem płomieniowo-jonizacyjnym (FID). Benzonitryl ma niską masę molową (103.12 g/mol) i umiarkowaną polarność, co sprawia, że jest lotny w temperaturze pokojowej i dobrze nadaje się do analizy GC. Alternatywnie, można zastosować HPLC z odpowiednim detektorem (np. UV), jeśli substancja jest mniej lotna lub wymaga łagodniejszych warunków.
Nuttig?
❓ Jakie są główne reaktywności i niezgodności chemiczne benzonitrylu?
Benzonitryl jest reaktywny wobec zasad (np. NaOH, KOH), tworząc amidy. Może również ulegać hydrolizie do kwasu benzoesowego w obecności wody i enzymów (np. lipaz). Niezgodny jest z silnymi utleniaczami (np. KMnO₄, NaClO) oraz reduktorami (np. Zn/Hg). Należy unikać kontaktu z alkoholami wielowodorotlenowymi (np. glicerolem), które mogą katalizować jego rozkład.
Nuttig?
❓ W jakich praktycznych zastosowaniach laboratoryjnych wykorzystuje się benzonitryl?
Benzonitryl jest stosowany jako odczynnik w syntezie organicznej, np. do wprowadzania grup nitrowych lub jako prekursor w reakcjach tworzenia amidów. Wykorzystuje się go również w badaniach farmaceutycznych (np. jako substrat w syntezie leków) oraz w analizie chemicznej (np. jako wzorzec w chromatografii). W laboratoriach analitycznych służy także do kalibracji detektorów GC.
Nuttig?
🧮 Laboratoriumcalculators (8) MolGod_LABCALC_1
Verdunning (C₁V₁=C₂V₂)
Molariteit (M=n/V)
pH-buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Mol
Concentratie % → M
ppm → mg/L
Temperatuur C↔F↔K

Geverifieerde formules: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopische spectradatabases MolGod_SPECDB_3
📋 Generator van laboratoriumprotocollen MolGod_PROTOCOL_1

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

🏷️ Etikettengenerator (QR) MolGod_LABEL_1
Benzonitril• BENZONITRILE• CAS: 100-47-0• Formule: C7H5N• Massa: 103.12 g/molWAARSCHUWINGGHS-GEVARENAANDUIDINGEN:H312: Schadelijk bij contact met de huid.H302: Schadelijk bij inslikken.P264: Na het werken met dit product … grondig wassen.P210: Verwijderd houden van warmte, hete oppervlakken, vonken, open vuur en andereDH ScientificScience first. Commerce as consequence.Batchnr.: Nettogewicht: Prod.:
ADMET — farmacologisch profiel
ADMET-voorspellingen worden geladen…
🧪 Assistent voor bereiding van oplossingen (Smart Prep) MolGod_PREP_2

Voer in wat u wilt bereiden — ik genereer een SOP

Voorbeelden hieronder — klik om in te voegen:
Voorgedefinieerde recepten:
📚 Overzicht van de wetenschappelijke literatuur — CAS 100-47-0MolGod_LITHUB_MAIN
⭐ Belangrijkste bevindingen (wetenschappelijke literatuur) 20 publicaties
🏆 CAS 100-47-0 — multi-criteria ranking (W12): 30% citaties · 20% recentheid · 20% onderwerp · 15% historisch · 15% open access.
  1. #1
    Brett A. McGuire, Andrew M. Burkhardt, Sergei V. Kalenskii et al. (2018) · Science
    Waarom het belangrijk is: 616 citaties · open access
    SCORE 13.02 Mechanisme Citaties: 616 Open Access DOI ↗
  2. #2
    et al. (2024) · Nature Communications
    Waarom het belangrijk is: Recent (2024) · open access
    SCORE 10.97 Mechanisme Citaties: 10 Open Access DOI ↗ PubMed ↗
  3. #3
    Krisztina Lévay, Tamás Kárpáti, László Hegedűs (2021) · Journal of Industrial and Engineering Chemistry
    Waarom het belangrijk is: Open access
    SCORE 9.94 Mechanisme Citaties: 28 Open Access DOI ↗
  4. #4
    M. Ben Khalifa, Jérôme Loreau (2023) · Monthly Notices of the Royal Astronomical Society
    Waarom het belangrijk is: Recent (2023) · open access
    SCORE 9.49 Mechanisme Citaties: 12 Open Access DOI ↗
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    et al. (2025) · ACS Sustainable Chemistry & Engineering
    Waarom het belangrijk is: Recent (2025) · open access
    SCORE 8.06 Mechanisme Citaties: 3 Open Access DOI ↗ PubMed ↗
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    Ankusab Noorahmadsab Nadaf, Narasashetty Jagadishbabu (2026) · Discover Chemistry.
    Waarom het belangrijk is: Recent (2026) · open access
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    Waarom het belangrijk is: Open access
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    Waarom het belangrijk is: Open access
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    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 5.24 Farmacologie Citaties: 55 DOI ↗
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    Api AM; Belsito D; Botelho D et al. (2021) · Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
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📈 HPLC-gradiënt — optimalisator (LSS) SJABLOON

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

  • Kolom: C18
  • Buffer: phosphate
  • Debiet: 1 mL/min
  • logP: 1.6 (PubChem XLogP3)
  • Ramp: 18% → 95% B, 15 min
  • Totale analysetijd: 28 min
t (min) %A %B flow (mL/min) Opmerking
0 82 18 1 start (evenwicht)
2 82 18 1 einde van de initiële hold
17 5 95 1 einde van de LSS-ramp
22 5 95 1 kolomspoeling
23 82 18 1 terug naar init
28 82 18 1 her-equilibratie
📚 Wetenschappelijke referenties (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  13. 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 ↗]
  14. Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. [DOI ↗]

REST: /wp-json/molgod/v1/hplc/gradient/100-47-0

📐 HPLC-pieksymmetriecalculator (USP Tf / As)

Bereken de USP-tailingfactor (Tf) en de asymmetrie (As) uit de piekhalfbreedtes. Voer a (linker halfbreedte) en b (rechter halfbreedte) in, gemeten op 5% of 10% van de piekhoogte.

📚 Referenties (Chicago Author-Date)
  1. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. [link ↗] — Defines USP Tailing Factor T = (a+b)/(2a) measured at 5% peak height.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Tailing factor is a system suitability parameter (Section 6).
  3. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Original asymmetry factor As = b/a at 10% height (Foley & Dorsey 1983).
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2.4 — peak shape diagnostics and remedies.
  5. Dolan, John W.. 2003. "Peak tailing and resolution." LCGC North America 21: 610-614 [link ↗] — How tailing factor degrades effective resolution.
  6. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗] — Modern numerical deconvolution for asymmetric peaks.
  7. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH. — Practical Tf and As thresholds for routine QC.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." Wiley. https://doi.org/10.1002/9781119313793 [link ↗]
  9. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." Wiley.
  10. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." Journal of Chromatography B 877: 2120-2129 https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗]
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. 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 [link ↗]
  13. 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 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]
📊 Calculator voor resolutie en schotelgetal (Rs, N, H)

Bereken de resolutie Rs, het aantal theoretische schotels N en de HETP (H) voor een paar HPLC-pieken. Voer de retentietijden, piekbreedtes (op 50% of aan de basis) en de kolomlengte in.

📚 Referenties (Chicago Author-Date)
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2 covers resolution, plate count and HETP fundamentals (Snyder et al. 2010).
  2. USP General Chapter <621>. 2024. "Chromatography." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines Rs >= 1.5 acceptance criterion and N calculation methods.
  3. Dolan, John W.. 2003. "How much resolution is enough?." LCGC North America 21: 350-353 [link ↗] — Practical guidance on Rs targets for routine method development.
  4. 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 [link ↗] — Origin of N = 5.54·(tr/w0.5)² half-height plate count formulation.
  5. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker. ISBN 978-0-8247-1357-7. — Resolution equation Rs = (1/4)·√N·(α-1)/α·k/(1+k) (master equation).
  6. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Skewed-peak corrections to apparent N.
  7. 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 [link ↗]
  8. 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 [link ↗]
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗]
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. 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 [link ↗]
  13. 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 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]

Related products

🧪 System Suitability — live calculator (USP <621>)

Voer gegevens van 5-6 injecties in (areas, tr, tailing, plates) — de calculator berekent %RSD, gemiddelden en controleert de conformiteit met USP <621>. Je kunt CSV plakken (door komma's gescheiden) of afzonderlijke waarden bewerken.

📚 Referenties (Chicago Author-Date)
  1. USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines RSD area < 2%, tailing < 2.0, N > 2000 acceptance criteria.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Section 5.4 — system suitability is part of method validation.
  3. US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. [link ↗] — CDER reviewer perspective on chromatographic validation expectations.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. — Chapter 2 — system suitability fundamentals (RSD, Tf, N).
  5. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." — Robustness vs. system suitability — design-of-experiments framework.
  6. Rozet, Eric, et al.. 2013. "Analysis of recent pharmaceutical regulatory documents on analytical method validation."
  7. European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. [link ↗] — EMA companion guideline with bioanalytical SS criteria.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. — UHPLC-specific suitability adjustments (n=5 vs. n=6).
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience.
  10. AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. [link ↗] — Alternative SS thresholds for food/dietary samples.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial."
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC."
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations."
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography."

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📚 REFERENTIES (Verzamelde bibliografie, Chicago Author-Date) 107 items

Alle wetenschappelijke bronnen die in de accordeons hierboven voor CAS 100-47-0 worden geciteerd.Formaat: Chicago Manual of Style 17e ed., Author-Date-systeem.

🗄️ Wetenschappelijke databanken

  1. NIST. 2026. NIST Chemistry WebBook: CAS 100-47-0. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=100-47-0. (Accessed 2026-11-12.)
  2. AIST. 2026. Spectral Database for Organic Compounds (SDBS): CAS 100-47-0. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/. (Accessed 2026-11-12.)
  3. PubChem. 2026. PubChem Compound Summary: CAS 100-47-0. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=100-47-0. (Accessed 2026-11-12.)
  4. ECHA. 2026. C&L Inventory and REACH Registration: CAS 100-47-0. Helsinki: European Chemicals Agency. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp. (Accessed 2026-11-12.)

📐 Standaarden / Richtlijnen

  1. ICH. 2026. "ICH Harmonised Guideline: CAS 100-47-0." Geneva: International Council for Harmonisation. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf. (Accessed 2026-11-12.)
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. 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.
  9. 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

  1. 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.
  2. 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.
  3. 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.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📘 Monografieën

  1. IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 100-47-0. Lyon, France: International Agency for Research on Cancer, World Health Organization. (Accessed 2026-11-12.)

📄 Wetenschappelijke artikelen (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. 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.

🌐 Websites

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. U.S. OSHA. 2026. "Occupational Safety and Health Guidance: CAS 100-47-0." Washington, DC: U.S. Occupational Safety and Health Administration. https://www.osha.gov/hazwoper. (Accessed 2026-11-12.)
  10. National Fire Protection Association (2018) — NFPA 472: Standard for Competence of Responders to Hazardous Materials/Weapons of Mass Destruction Incidents https://www.nfpa.org/codes-and-standards/nfpa-472.
  11. European Union. 2026. "EUR-Lex Legal Database: CAS 100-47-0." Luxembourg: Publications Office of the European Union. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=celex:32012L0018. (Accessed 2026-11-12.)
  12. U.S. National Institute for Occupational Safety and Health (2024) — NIOSH Pocket Guide to Chemical Hazards https://www.cdc.gov/niosh/npg/.
  13. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  14. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
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