aniline — etiket CAS 62-53-3

aniline

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Chemisch reagens Anilina (CAS 62-53-3). Volledige encyclopedische kaart — classificatie, eigenschappen en veiligheidsgegevens — hieronder.

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MolGod_SDSCARD_1
REACH 2020/878
v1 · 18.07.2026
Kategoria:
🧬 3D-molecuulvisualisator
Molecuul laden...
3D-model Aniline, CAS 62-53-3, molecuulformule C6H7N, molaire massa 93.13 g/mol

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

Chemisch overzicht: AnilineMolGod_OVERVIEW_1
MolecuulformuleC6H7N[1]
Molecuulmassa93.13 g/mol[1]
Smeltpunt-6.3 °C[1][2][3]
Kookpunt184.1 °C[1][2][3]
Dichtheid1.0217 g/cm³[1][2][3]
LogP (lipofiliteit)0.9[1][3]
pKa4.6[3]
IUPAC-naamaniline[1]
SMILESC1=CC=C(C=C1)N[1]
InChIKeyPAYRUJLWNCNPSJ-UHFFFAOYSA-N[1]

Synoniemen: ANILINE · Benzenamine · 62-53-3 · Phenylamine · Aminobenzene

Gegevensbronnen: PubChem (NLM/NIH), CRC Handbook 105th ed. (Haynes 2024)
Laatst bijgewerkt: 2026-06-30

📚 Wetenschappelijke referenties (Chicago Author-Date) (3 bronnen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecuulformule · Molecuulmassa · Smeltpunt · Kookpunt · Dichtheid · LogP (lipofiliteit) · IUPAC-naam · SMILES · InChIKey
  2. 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 · Kookpunt · Dichtheid
  3. Rumble, J.R., ed. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press, 2024. ↗ dotyczy: Smeltpunt · Kookpunt · Dichtheid · LogP (lipofiliteit) · pKa

WETENSCHAPPELIJK ONDERZOEK

[1]Europe PMC2026
Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.
et al.. (2026). "Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.". https://doi.org/10.3390/ma19101993
Ga naar het volledige onderzoek ↗
[2]Europe PMC2026
Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.
et al.. (2026). "Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.". https://doi.org/10.1186/
Ga naar het volledige onderzoek ↗
[3]Europe PMC2026
Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil…
et al.. (2026). "Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil Niche Information from Contaminated Sites.". https://doi
Ga naar het volledige onderzoek ↗
[4]Europe PMC2026
Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.
et al.. (2026). "Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.". https://doi.org/10.3390/nano16030165
Ga naar het volledige onderzoek ↗
[5]Europe PMC2026
Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.
(2026). "Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.". https://doi.org/10.1021/acsomega.5c06688
Ga naar het volledige onderzoek ↗
[6]Europe PMC2025
Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC…
et al.. (2025). "Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC 27853.". https://doi.org/10.1038/s415
Ga naar het volledige onderzoek ↗
[7]Europe PMC2025
Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.
et al.. (2025). "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.". https://doi.org/10.1039/d5ra03828f
Ga naar het volledige onderzoek ↗
[8]Europe PMC2025
Integrated Physiological, Transcriptomic and Metabolomic Analyses of the Response of Rice to Aniline Toxicity.
et al.. (2025). "Integrated Physiological, Transcriptomic and Metabolomic Analyses of the Response of Rice to Aniline Toxicity.". https://doi.org/10.3390/ijms26020582
Ga naar het volledige onderzoek ↗
📚 Wetenschappelijke referenties (Chicago Author-Date) 19 refs · 2 baz

MOLEKUŁA Bibliografie per CAS (live uit 13+ databases)

Bronnen: db:Europe PMC (8) · db:openalex (12)

  1. db:Europe PMC et al.. (2026). "Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.". https://doi.org/10.3390/ma19101993 →
  2. db:Europe PMC et al.. (2026). "Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.". https://doi.org/10.1186/s13065-026-01744-x →
  3. db:Europe PMC et al.. (2026). "Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil Niche Information from Contaminated Sites.". https://doi.org/10.3390/microorganisms14030678 →
  4. db:Europe PMC et al.. (2026). "Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.". https://doi.org/10.3390/nano16030165 →
  5. db:Europe PMC (2026). "Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.". https://doi.org/10.1021/acsomega.5c06688 →
  6. db:Europe PMC et al.. (2025). "Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC 27853.". https://doi.org/10.1038/s41598-025-29156-2 →
  7. db:Europe PMC et al.. (2025). "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.". https://doi.org/10.1039/d5ra03828f →
  8. db:openalex Hongyan Li, Lianxin Liu, Jianguo Cui et al.. (2020). "High-efficiency adsorption and regeneration of methylene blue and aniline onto activated carbon from waste edible fungus residue and its possible mechanism". RSC Advances. https://doi.org/10.1039/d0ra01245a →
  9. db:openalex Tianwei He, Chunmei Zhang, Lei Zhang et al.. (2019). "Single Pt atom decorated graphitic carbon nitride as an efficient photocatalyst for the hydrogenation of nitrobenzene into aniline". Nano Research. https://doi.org/10.1007/s12274-019-2439-z →
  10. db:openalex Tarn C. Johnson, Bryony L. Elbert, Alistair J. M. Farley et al.. (2017). "Direct sulfonylation of anilines mediated by visible light". Chemical Science. https://doi.org/10.1039/c7sc03891g →
  11. db:openalex Wenting Wu, Liming Zhang, Shu‐Li You. (2016). "Catalytic asymmetric dearomatization (CADA) reactions of phenol and aniline derivatives". Chemical Society Reviews. https://doi.org/10.1039/c5cs00356c →
  12. db:openalex Hamideh Ahankar, Ali Ramazani, Katarzyna Ślepokura et al.. (2016). "Synthesis of pyrrolidinone derivatives from aniline, an aldehyde and diethyl acetylenedicarboxylate in an ethanolic citric acid solution under ultrasound irradiation". Green Chemistry. https://doi.org/10.1039/c6gc00157b →
  13. db:openalex Tomohiro Sugahara, Kei Murakami, Hideki Yorimitsu et al.. (2014). "Palladium‐Catalyzed Amination of Aryl Sulfides with Anilines". Angewandte Chemie International Edition. https://doi.org/10.1002/anie.201404355 →
  14. db:openalex Irina Sapurina, M. A. Shishov. (2012). "Oxidative Polymerization of Aniline: Molecular Synthesis of Polyaniline and the Formation of Supramolecular Structures". InTech eBooks. https://doi.org/10.5772/48758 →
  15. db:openalex Jannis Wenk, Silvio Canonica. (2012). "Phenolic Antioxidants Inhibit the Triplet-Induced Transformation of Anilines and Sulfonamide Antibiotics in Aqueous Solution". Environmental Science & Technology. https://doi.org/10.1021/es300485u →
  16. db:openalex Luana da Silva Magalhães Forezi. (2011). "Aniline (CAS No. 62-53-3)". Revista Virtual de Química. https://doi.org/10.5935/1984-6835.20110053 →
  17. db:openalex Xiangchun Meng, Haiyang Cheng, Yoshinari Akiyama et al.. (2009). "Selective hydrogenation of nitrobenzene to aniline in dense phase carbon dioxide over Ni/γ-Al2O3: Significance of molecular interactions". Journal of Catalysis. https://doi.org/10.1016/j.jcat.2009.03.008 →
  18. db:openalex D. V. Parke. (1960). "Studies in detoxication. 84. The metabolism of [14C]aniline in the rabbit and other animals". Biochemical Journal. https://doi.org/10.1042/bj0770493 →
  19. db:openalex R. A. M. Case, M. E. Hosker, David B. McDonald et al.. (1954). "Tumours Of The Urinary Bladder in Workmen Engaged in the Manufacture and Use Of Certain Dyestuff Intermediates In The British Chemical Industry. Part I. The Role Of Aniline, Benzidine, Alpha-Naphthylamine, And Beta-Naphthylamine". Occupational and Environmental Medicine. https://doi.org/10.1136/oem.11.2.75 →
📊 Fysisch-chemische eigenschappen

Snel overzicht

Formule: C6H7N
MW: 93.13 g/mol
CAS: 62-53-3
Uiterlijk: Olieachtige vloeistof; kleurloos bij vers distilleren, donkerder wordend bij blootstelling aan lucht en licht
Geur: Hedonische toon; scherp

Gedetailleerde eigenschappen

Uzupełnienie tabeli „Właściwości fizykochemiczne (baza danych)” poniżej — powtórzone wartości pokazujemy tylko raz.

Eigenschap Waarde Eenheid Condities Bron
Brekingsindex (nD) 1.5863[1][2] 20 °C, D-line CRC Handbook 105th ed. (Haynes 2024)
🔬 Geavanceerde eigenschappen

Chemische identificatoren

SMILES: C1=CC=C(C=C1)N

Gegevensbronnen: CRC Handbook 105th ed. (Haynes 2024) (ISBN 9781032655628)

Laatst bijgewerkt: 2026-06-30

📚 Wetenschappelijke referenties (Chicago Author-Date) (2 bronnen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Brekingsindex (nD)
  2. Rumble, J.R., ed. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press, 2024. ↗ dotyczy: Brekingsindex (nD)
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Deze stof is onderworpen aan reglementaire vereisten: beheer van gevaarlijke afvalstoffen (BDO-register); transport van gevaarlijke goederen (ADR/RID/IMDG). 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
13 van 16 ID-systemen81%
DatabaseIdentificatorActies
CAS Registry Number62-53-3Openen →
PubChem CID6115[1]Openen →
InChIKeyPAYRUJLWNCNPSJ-UHFFFAOYSA-N[1]Openen →
InChIInChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2[1]
SMILESC1=CC=C(C=C1)N[1]
EC Number200-539-3[2]Openen →
DrugBankDB06728Openen →
KEGG CompoundC00292Openen →
HMDBHMDB0003012Openen →
ChemSpider5889[3]Openen →
MeSH UID (NLM)C023650Openen →
UNII (FDA)SIR7XX2F1KOpenen →
WikiData QIDQ186414Openen →

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

📚 Wetenschappelijke referenties (Chicago Author-Date) (3 bronnen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider
📡 Spectroscopie — CAS 62-53-3MolGod_SPECHUB_MAIN
📊 Spectra (NMR, IR, MS, UV-Vis) (1)

Beschikbare spectrumtypen: IR

IR-spectrum (KBr, 4000-400 cm⁻¹)

440 datapunten · Bron: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
🎓 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) (7 bronnen)
  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) 16 velden MolGod-score: Primair
Eigenschap Waarde Eenheid Conditions Source
Smeltpunt -6.3 [1][2][3] °C 1 atm CRC Handbook 105th ed. (Haynes 2024)
Kookpunt 184.1 [1][2][3] °C CRC Handbook 105th ed. (Haynes 2024)
Wateroplosbaarheid 36 [1][2] g/L 25°C CRC Handbook 105th ed. (Haynes 2024)
Dichtheid (ρ) 1.0217 [1][2][3] g/cm³ 20°C CRC Handbook 105th ed. (Haynes 2024)
Brekingsindex (n_D) 1.5863 [1][3] — 20°C, sodium D CRC Handbook 105th ed. (Haynes 2024)
Viscositeit (η) 3.77 [1] cP 25°C CRC Handbook 105th ed. (Haynes 2024)
Dampdruk 0.49 [1] mmHg 25°C CRC Handbook 105th ed. (Haynes 2024)
Vlampunt 70 [1][3] °C closed cup CRC Handbook 105th ed. (Haynes 2024)
Zelfontbrandingstemperatuur 615 [1][3] °C in air CRC Handbook 105th ed. (Haynes 2024)
UV λmax 280 [1] nm methanol CRC Handbook 105th ed. (Haynes 2024)
UV εmax 1430 [1] M⁻¹·cm⁻¹ at λmax CRC Handbook 105th ed. (Haynes 2024)
pKa₁ 4.6 [1] — CRC Handbook 105th ed. (Haynes 2024)
logP (octanol/water) 0.9 [1][3][4] — CRC Handbook 105th ed. (Haynes 2024)
Diëlektrische constante (ε) 6.89 [1] — CRC Handbook 105th ed. (Haynes 2024)
Oppervlaktespanning 42.7 [1] mN/m CRC Handbook 105th ed. (Haynes 2024)
Soortelijke warmte (cp) 2.06 [1] J/(g·K) CRC Handbook 105th ed. (Haynes 2024)
📚 Wetenschappelijke referenties (Chicago Author-Date) (4 bronnen)
  1. Rumble, J.R., ed. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press, 2024. ↗ dotyczy: Smeltpunt · Kookpunt · Wateroplosbaarheid · Dichtheid (ρ) · Brekingsindex (n_D) · Viscositeit (η) · Dampdruk · Vlampunt · Zelfontbrandingstemperatuur · UV λmax · UV εmax · pKa₁ · logP (octanol/water) · Diëlektrische constante (ε) · Oppervlaktespanning · Soortelijke warmte (cp)
  2. 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 · Kookpunt · Wateroplosbaarheid · Dichtheid (ρ)
  3. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Smeltpunt · Kookpunt · Dichtheid (ρ) · Brekingsindex (n_D) · Vlampunt · Zelfontbrandingstemperatuur · logP (octanol/water)
  4. Sangster, J. "Octanol-Water Partition Coefficients of Simple Organic Compounds." Journal of Physical and Chemical Reference Data 18, no. 3 (1989): 1111-1229. ↗ dotyczy: logP (octanol/water)

De fysisch-chemische waarden zijn afkomstig van de onafhankelijke, peer-reviewed bronnen die hierboven zijn vermeld.

🔄 Omrekenaar voor concentratie-eenheden LIVE MolGod_UNITCONV_1

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

MW: 93.13 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 ↗

🛡️ Veiligheid — CAS 62-53-3MolGod_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)
GHS05 — Bijtend
GHS05 Bijtend
GHS06 — Giftig
GHS06 Giftig
GHS07 — Irriterend / schadelijk
GHS07 Irriterend / schadelijk
GHS08 — Gezondheidsgevaar
GHS08 Gezondheidsgevaar
GHS09 — Milieugevaar
GHS09 Milieugevaar

🚨 Gevarenaanduidingen (H)

  • H351 — Verdacht van het veroorzaken van kanker.
  • H341 — Verdacht van het veroorzaken van genetische schade.
  • H331 — Giftig bij inademing.
  • H311 — Giftig bij contact met de huid.
  • H301 — Giftig bij inslikken.
  • H372 — Veroorzaakt schade aan organen bij langdurige of herhaalde blootstelling.
  • H318 — Veroorzaakt ernstig oogletsel.
  • H317 — Kan een allergische huidreactie veroorzaken.
  • H400 — Zeer giftig voor in het water levende organismen.

🛡 Voorzorgsmaatregelen (P)

  • P201 — Vóór gebruik speciale aanwijzingen raadplegen.
  • P202 — Pas gebruiken nadat u alle veiligheidsvoorschriften gelezen en begrepen heeft.
  • P260 — Stof/rook/gas/nevel/damp/spuitnevel niet inademen.
  • P264 — Na het werken met dit product … grondig wassen.
  • P270 — Niet eten, drinken of roken tijdens het gebruik van dit product.
  • P271 — Alleen buiten of in een goed geventileerde ruimte gebruiken.
  • P272 — Verontreinigde werkkleding mag de werkruimte niet verlaten.
  • P273 — Voorkom lozing in het milieu.
  • P280 — Beschermende handschoenen/beschermende kleding/oogbescherming/gelaatsbescherming dragen.
  • P301+P310 — NA INSLIKKEN: Onmiddellijk een ANTIGIFCENTRUM/arts/… raadplegen
  • P302+P352 — BIJ CONTACT MET DE HUID: Met veel water/… wassen.
  • P304+P340 — NA INADEMING: De persoon in de frisse lucht brengen en ervoor zorgen dat deze gemakkelijk kan ademen.
  • P305+P351+P338 — BIJ CONTACT MET DE OGEN: Voorzichtig afspoelen met water gedurende een aantal minuten.; Contactlenzen verwijderen, indien mogelijk; blijven spoelen.
  • P308+P313 — NA (mogelijke) blootstelling: Een arts raadplegen.
  • P310 — Onmiddellijk een ANTIGIFCENTRUM/arts/… raadplegen
  • P311 — Een ANTIGIFCENTRUM/arts/… raadplegen
  • P312 — Bij onwel voelen een ANTIGIFCENTRUM/arts/… raadplegen.
  • P314 — Bij onwel voelen een arts raadplegen.
  • P321 — Specifieke behandeling vereist (zie … op dit etiket).
  • P330 — De mond spoelen.
  • P333+P313 — Bij huidirritatie of uitslag: Een arts raadplegen.
  • P362+P364 — Verontreinigde kleding uittrekken.
  • P391 — Gelekte/gemorste stof opruimen.
  • P403+P233 — Op een goed geventileerde plaats bewaren.: In goed gesloten verpakking bewaren.
  • P405 — Achter slot bewaren.
  • P501 — Inhoud/verpakking afvoeren naar …

✓ Geharmoniseerde indeling overeenkomstig bijlage VI bij de CLP-verordening (EG) 1272/2008 (officiële, bindende indeling). Indexnummer: 612-008-00-7.

Referentie (Chicago): European Chemicals Agency. "aniline, Index No. 612-008-00-7." 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 62-53-3. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

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: 62-53-3 · 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)
🚚 Transportclassificatie (ADR / IATA / IMDG) UN 1547
UN-nummer
UN 1547
ANILINA
Bron: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Wegvervoer

Klasse:
6.1 — Materiały trujące
Verpakkingsgroep:
II
Vervoersnaam:
ANILINA

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

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

3 of 3 critical 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 6 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 verwachte retentietijd in de methodedatabase van de plug-in
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).
🧪 Oplosbaarheid en compatibiliteit met oplosmiddelen MolGod_SOLUB_1
Molecuul
Aniline
Formule
C6H7N
logP (XLogP3)
0.90
Massa (g/mol)
93.13
Polariteit
Matig

⚠️ Compatibiliteit volgens de Hansen-parameters (δD/δP/δH) — literatuurwaarden. Indicatieve gegevens, experimenteel verifiëren.

Ra < R₀ = dobra mieszalność · Ra < 1,5×R₀ = graniczna · powyżej = słaba (R₀ — promień sfery Hansena tej molekuły) Dla tej molekuły R₀ = 8.

Oplosmiddel Compat. Ra Visueel GC-MS HPLC Toepassingen Referenties
Water (H₂O)36 g/L (pomiar)34.8
✗ NieA (aqueous) (RP)
buffercelkweekanalytischextractie (hydrofiel)
Ethanol (EtOH)− Slecht12.3
✗ NieA/B modifier (RP/NP)
extractiespectroscopie (UV-Vis)syntheseHPLC-modifier
Methanol (MeOH)− Slecht16.5
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone~ Gem.10.0
✗ NieB modifier (NP)
GC headspacekristallisatieontvettingsynthese
Acetonitrile (ACN)− Slecht15.8
✗ NieB (RP) (RP)
HPLC-eluens (gouden standaard)LC-MS (wolny cut-off UV 190 nm)peptideanalyse
DMSO~ Gem.11.5
✗ NieN/A (N/A)
NMR (d6-DMSO)celbiologie (cryopreservatie)medicijnafgiftesynthese
THF+ Goed5.7
✗ NieB (NP) (NP)
GPC/SEC (polymeeranalyse)Grignard-syntheseorganometaalverbindingen
DCM (CH₂Cl₂)+ Goed4.9
✓ TakB (NP) (NP)
extractieNP-HPLCGC-MSkristallisatie (antisolvent)
Chloroform (CHCl₃)+ Goed5.9
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipide-extractie (Folch-methode)NP-TLC
Hexane− Slecht14.5
✓ TakA (NP) (NP)
NP-HPLColie-extractie (lipiden)GC-MSTLC (NP)
Toluene~ Gem.9.4
✓ TakB (NP) (NP)
NMR (d8-toluene)syntheseDean-Stark azeotrope droging
📚 Wetenschappelijke referenties voor oplosmiddelen (Chicago Author-Date) — klik om uit te vouwen

11 oplosmiddelen · 54 volledige citaties (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — 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 62-53-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

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

🧮 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
Aniline• ANILINE / Benzenamine• CAS: 62-53-3• Formule: C6H7N• Massa: 93.13 g/molGEVAARGHS-GEVARENAANDUIDINGEN:H351 H341 H331 H311 H301 H372 H318 H317 H400P301+P310 P302+P352 P304+P340 P305+P351+P338 P308+P313 P333+P313 P362+P364 P310DH ScientificScience first. Commerce as consequence.Batchnr.: Nettogewicht: Prod.:
Deskryptory Lipinskiego (struktura)
ADMET-voorspellingen worden geladen…
🧪 Assistent voor bereiding van oplossingen (Smart Prep) MolGod_PREP_2

Voer in wat u wilt bereiden — ik genereer een SOP

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Voorgedefinieerde recepten:
📚 Overzicht van de wetenschappelijke literatuur — CAS 62-53-3MolGod_LITHUB_MAIN
⭐ Belangrijkste bevindingen (wetenschappelijke literatuur) 20 publicaties
🏆 CAS 62-53-3 — multi-criteria ranking (W12): 30% citaties · 20% recentheid · 20% onderwerp · 15% historisch · 15% open access.
  1. #1
    Wenting Wu, Liming Zhang, Shu‐Li You (2016) · Chemical Society Reviews
    Waarom het belangrijk is: 757 citaties · overzichtsartikel · open access
    SCORE 12.69 Overzicht Citaties: 757 Open Access DOI ↗
  2. #2
    Hongyan Li, Lianxin Liu, Jianguo Cui et al. (2020) · RSC Advances
    Waarom het belangrijk is: 154 citaties · open access
    SCORE 12.62 Mechanisme Citaties: 154 Open Access DOI ↗
  3. #3
    Tianwei He, Chunmei Zhang, Lei Zhang et al. (2019) · Nano Research
    Waarom het belangrijk is: 142 citaties · open access
    SCORE 11.42 Mechanisme Citaties: 142 Open Access DOI ↗
  4. #4
    Hamideh Ahankar, Ali Ramazani, Katarzyna Ślepokura et al. (2016) · Green Chemistry
    Waarom het belangrijk is: 124 citaties · open access
    SCORE 11.14 Mechanisme Citaties: 124 Open Access DOI ↗
  5. #5
    Irina Sapurina, M. A. Shishov (2012) · InTech eBooks
    Waarom het belangrijk is: 134 citaties · open access
    SCORE 10.84 Mechanisme Citaties: 134 Open Access DOI ↗
  6. #6
    R. A. M. Case, M. E. Hosker, David B. McDonald et al. (1954) · Occupational and Environmental Medicine
    Waarom het belangrijk is: 419 citaties · historisch artikel (1954) · open access
    SCORE 10.12 Historisch Citaties: 419 Open Access DOI ↗
  7. #7
    Tarn C. Johnson, Bryony L. Elbert, Alistair J. M. Farley et al. (2017) · Chemical Science
    Waarom het belangrijk is: Open access
    SCORE 9.96 Mechanisme Citaties: 73 Open Access DOI ↗
  8. #8
    Tomohiro Sugahara, Kei Murakami, Hideki Yorimitsu et al. (2014) · Angewandte Chemie International Edition
    Waarom het belangrijk is: 118 citaties · open access
    SCORE 9.68 Mechanisme Citaties: 118 Open Access DOI ↗
  9. #9
    et al. (2026) · Materials
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 9.45 Mechanisme Open Access DOI ↗ PubMed ↗
  10. #10
    D. V. Parke (1960) · Biochemical Journal
    Waarom het belangrijk is: 106 citaties · historisch artikel (1960) · open access
    SCORE 9.14 Historisch Citaties: 106 Open Access DOI ↗
  11. #11
    Xiangchun Meng, Haiyang Cheng, Yoshinari Akiyama et al. (2009) · Journal of Catalysis
    Waarom het belangrijk is: 146 citaties · open access
    SCORE 8.75 Mechanisme Citaties: 146 Open Access DOI ↗
  12. #12
    Jannis Wenk, Silvio Canonica (2012) · Environmental Science & Technology
    Waarom het belangrijk is: 222 citaties
    SCORE 7.64 Mechanisme Citaties: 222 DOI ↗
  13. #13
    et al. (2026) · Nanomaterials
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 7.05 Industrie Open Access DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · BMC Chemistry
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 7.05 Mechanisme Open Access DOI ↗ PubMed ↗
  15. #15
    et al. (2025) · RSC Advances
    Waarom het belangrijk is: Recent (2025) · open access
    SCORE 7.05 Mechanisme Open Access DOI ↗ PubMed ↗
  16. #16
    et al. (2025) · Scientific Reports
    Waarom het belangrijk is: Recent (2025) · open access
    SCORE 6.25 Mechanisme Open Access DOI ↗ PubMed ↗
  17. #17
    et al. (2026) · Microorganisms
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 6.25 Mechanisme Open Access DOI ↗ PubMed ↗
  18. #18
    Ali Y. Alzahrani; Dulail Nasir Hassan Algabary (2026) · ACS Omega
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 6.25 Mechanisme Open Access DOI ↗ PubMed ↗
  19. #19
    Shi Y; Zhang K (2022) · Molecules (Basel, Switzerland)
    Waarom het belangrijk is: Verplicht citaat (canon)
    SCORE 4.4 Analytiek MUST-CITE DOI ↗
  20. #20
    Luana da Silva Magalhães Forezi (2011) · Revista Virtual de Química
    Waarom het belangrijk is: Open access
    SCORE 3.45 Mechanisme Citaties: 1 Open Access DOI ↗
📈 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: 0.9 (PubChem XLogP3)
  • Ramp: 12% → 95% B, 10 min
  • Totale analysetijd: 23 min
t (min) %A %B flow (mL/min) Opmerking
0 88 12 1 start (evenwicht)
2 88 12 1 einde van de initiële hold
12 5 95 1 einde van de LSS-ramp
17 5 95 1 kolomspoeling
18 88 12 1 terug naar init
23 88 12 1 her-equilibratie
📚 Wetenschappelijke referenties (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/62-53-3

🌈 Detector + golflengte (UV/Vis) 280 nm
VerbindingAniline
λmax280 nm
λmin254 nm
εmax (M⁻¹·cm⁻¹)1 430
Oplosmiddel (referentie)methanol
Voorgestelde λ280 nm
Aanbevolen detectorUV
AlternatievenPDA/DAD, MS, FLD

Gegevensbron: Pavia 2014, ch. 5

📚 Wetenschappelijke referenties (Chicago Author-Date) 29 refs · 2 baz

METODA Methodebibliografie

  1. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning. ISBN 978-1-305-57721-3.
  2. Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer. ISBN 978-3-642-77479-9. →
  3. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." 2nd ed. Wiley-Interscience. ISBN 978-0-471-41138-4.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. →
  5. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. →
  6. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  7. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
  8. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 →
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. ISBN 978-0-471-68162-4. →
  10. Kim, Sunghwan, et al.. 2023. "PubChem 2023 update." Nucleic Acids Research 51: D1373-D1380 →

MOLEKUŁA Bibliografie per CAS (live uit 13+ databases)

Bronnen: db:Europe PMC (8) · db:openalex (12)

  1. db:Europe PMC et al.. (2026). "Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.". https://doi.org/10.3390/ma19101993 →
  2. db:Europe PMC et al.. (2026). "Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.". https://doi.org/10.1186/s13065-026-01744-x →
  3. db:Europe PMC et al.. (2026). "Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil Niche Information from Contaminated Sites.". https://doi.org/10.3390/microorganisms14030678 →
  4. db:Europe PMC et al.. (2026). "Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.". https://doi.org/10.3390/nano16030165 →
  5. db:Europe PMC (2026). "Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.". https://doi.org/10.1021/acsomega.5c06688 →
  6. db:Europe PMC et al.. (2025). "Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC 27853.". https://doi.org/10.1038/s41598-025-29156-2 →
  7. db:Europe PMC et al.. (2025). "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.". https://doi.org/10.1039/d5ra03828f →
  8. db:openalex Hongyan Li, Lianxin Liu, Jianguo Cui et al.. (2020). "High-efficiency adsorption and regeneration of methylene blue and aniline onto activated carbon from waste edible fungus residue and its possible mechanism". RSC Advances. https://doi.org/10.1039/d0ra01245a →
  9. db:openalex Tianwei He, Chunmei Zhang, Lei Zhang et al.. (2019). "Single Pt atom decorated graphitic carbon nitride as an efficient photocatalyst for the hydrogenation of nitrobenzene into aniline". Nano Research. https://doi.org/10.1007/s12274-019-2439-z →
  10. db:openalex Tarn C. Johnson, Bryony L. Elbert, Alistair J. M. Farley et al.. (2017). "Direct sulfonylation of anilines mediated by visible light". Chemical Science. https://doi.org/10.1039/c7sc03891g →
  11. db:openalex Wenting Wu, Liming Zhang, Shu‐Li You. (2016). "Catalytic asymmetric dearomatization (CADA) reactions of phenol and aniline derivatives". Chemical Society Reviews. https://doi.org/10.1039/c5cs00356c →
  12. db:openalex Hamideh Ahankar, Ali Ramazani, Katarzyna Ślepokura et al.. (2016). "Synthesis of pyrrolidinone derivatives from aniline, an aldehyde and diethyl acetylenedicarboxylate in an ethanolic citric acid solution under ultrasound irradiation". Green Chemistry. https://doi.org/10.1039/c6gc00157b →
  13. db:openalex Tomohiro Sugahara, Kei Murakami, Hideki Yorimitsu et al.. (2014). "Palladium‐Catalyzed Amination of Aryl Sulfides with Anilines". Angewandte Chemie International Edition. https://doi.org/10.1002/anie.201404355 →
  14. db:openalex Irina Sapurina, M. A. Shishov. (2012). "Oxidative Polymerization of Aniline: Molecular Synthesis of Polyaniline and the Formation of Supramolecular Structures". InTech eBooks. https://doi.org/10.5772/48758 →
  15. db:openalex Jannis Wenk, Silvio Canonica. (2012). "Phenolic Antioxidants Inhibit the Triplet-Induced Transformation of Anilines and Sulfonamide Antibiotics in Aqueous Solution". Environmental Science & Technology. https://doi.org/10.1021/es300485u →
  16. db:openalex Luana da Silva Magalhães Forezi. (2011). "Aniline (CAS No. 62-53-3)". Revista Virtual de Química. https://doi.org/10.5935/1984-6835.20110053 →
  17. db:openalex Xiangchun Meng, Haiyang Cheng, Yoshinari Akiyama et al.. (2009). "Selective hydrogenation of nitrobenzene to aniline in dense phase carbon dioxide over Ni/γ-Al2O3: Significance of molecular interactions". Journal of Catalysis. https://doi.org/10.1016/j.jcat.2009.03.008 →
  18. db:openalex D. V. Parke. (1960). "Studies in detoxication. 84. The metabolism of [14C]aniline in the rabbit and other animals". Biochemical Journal. https://doi.org/10.1042/bj0770493 →
  19. db:openalex R. A. M. Case, M. E. Hosker, David B. McDonald et al.. (1954). "Tumours Of The Urinary Bladder in Workmen Engaged in the Manufacture and Use Of Certain Dyestuff Intermediates In The British Chemical Industry. Part I. The Role Of Aniline, Benzidine, Alpha-Naphthylamine, And Beta-Naphthylamine". Occupational and Environmental Medicine. https://doi.org/10.1136/oem.11.2.75 →

REST: /wp-json/molgod/v1/hplc/detector/62-53-3

📐 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 ↗]
📊 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.
🧪 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.
⚗️ Jonizacja w funkcji pH (Henderson-Hasselbalch)MolGod_PHION_1

Typ: Zasada · pKa: 4.62

024681012140%50%100%% zjonizowany% niejonowypH
pH% jonowy% niejonowy
0100.0 %0.0 %
299.8 %0.2 %
480.7 %19.3 %
64.0 %96.0 %
80.0 %100.0 %
100.0 %100.0 %
120.0 %100.0 %
140.0 %100.0 %
Źródła dla tej substancji (7)
  • CRC Handbook 91st ed.
    Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
  • CRC Handbook 105th ed.
    Rumble, John R., Thomas J. Bruno, Maria J. Doa, and Donald R. Burgess, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
  • NIST WebBook — link
    Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
  • PubChem CID 6115 — link
    Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. PubChem CID 6115.
  • ChEMBL CHEMBL538 — link
    Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192. ChEMBL ID CHEMBL538.
  • IUPAC
    Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
  • NIST
    Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
Bibliografia metody (Chicago)
  • Henderson, L. J. 1908. "Concerning the Relationship between the Strength of Acids and Their Capacity to Preserve Neutrality." American Journal of Physiology 21 (4): 173-179.
  • Hasselbalch, K. A. 1917. "Die Berechnung der Wasserstoffzahl des Blutes aus der freien und gebundenen Kohlensäure desselben." Biochemische Zeitschrift 78: 112-144.
  • Po, Henry N., and N. M. Senozan. 2001. "The Henderson-Hasselbalch Equation: Its History and Limitations." Journal of Chemical Education 78 (11): 1499-1503.
  • Avdeef, Alex. 2012. "Absorption and Drug Development: Solubility, Permeability, and Charge State." 2nd ed. Wiley.
  • Avdeef, Alex. 2007. "Solubility of sparingly-soluble ionizable drugs." Advanced Drug Delivery Reviews 59 (7): 568-590.
  • Volgyi, Gergely, et al. 2007. "Potentiometric and spectrophotometric pKa determination of water-insoluble compounds." Analytica Chimica Acta 583 (2): 418-428.
  • Fini, Adamo, Giuseppe Fazio, and Giuseppina Feroci. 1997. "Solubility and solubilization properties of non-steroidal anti-inflammatory drugs." Pharmaceutica Acta Helvetiae 70 (4): 305-318.
  • Mauger, John W., Anthony N. Paruta, and Robert J. Gerraughty. 1972. "Solubilities of sulfadiazine, sulfisomidine, and sulfadimethoxine." Journal of Pharmaceutical Sciences 61 (1): 94-97.
  • Lyman, Warren J., William F. Reehl, and David H. Rosenblatt. 1990. "Handbook of Chemical Property Estimation Methods." American Chemical Society.
  • Marcus, Yizhak. 1998. "The Properties of Solvents." Wiley.
  • Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
  • Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
  • Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
  • Rumble, John R., Thomas J. Bruno, Maria J. Doa, and Donald R. Burgess, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
  • Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
  • Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380.
  • Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275.
  • Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192.
  • Kanehisa, Minoru, Miho Furumichi, Yoko Sato, Masayuki Kawashima, and Mari Ishiguro-Watanabe. 2023. "KEGG for taxonomy-based analysis of pathways and genomes." Nucleic Acids Research 51 (D1): D587-D592.
  • Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
  • Nelson, David L., and Michael M. Cox. 2017. Lehninger Principles of Biochemistry. 7th ed. New York: W. H. Freeman.
📈 UV-VIS-spectrumvoorspeller (200-400 nm) λmax 280 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400280 nmA = ε·c·lA / Aₘₐₓ (%)
VerbindingAniline
λmax280 nm
λmin254 nm
εmax (M⁻¹·cm⁻¹)1 430
Oplosmiddel (query)water
Oplosmiddel (referentie)methanol
Concentratie (M)1e-4
Weglengte (cm)1
FWHM van de curve52 nm

Model: gausscurve gecentreerd op λmax, geschaald volgens de wet van Beer-Lambert A = ε · c · l. Transmissie T = 10^(-A) · 100%.

📚 Wetenschappelijke referenties (Chicago Author-Date)
  1. et al.. (2026). "Regulating the Acidity and Pore Structure of Hβ Zeolite with Citric Acid Concentration for Optimized Aniline Condensation Catalysis.". https://doi.org/10.3390/ma19101993 [DOI]
  2. et al.. (2026). "Synthesis, biological evaluation, molecular docking, molecular dynamics simulation, and ADME studies of novel carbazole-aniline hybrids as cytotoxic agents.". https://doi.org/10.1186/s13065-026-01744-x [DOI]
  3. et al.. (2026). "Construction of a Synthetic Aniline-Degrading Consortium Consisting of Pseudomonas sp. RF and Acidovorax sp. PH Guided by Soil Niche Information from Contaminated Sites.". https://doi.org/10.3390/microorganisms14030678 [DOI]
  4. et al.. (2026). "Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.". https://doi.org/10.3390/nano16030165 [DOI]
  5. (2026). "Elimination of Aniline from Aquatic Solution through Activated Carbon Prepared from Phoenix Dactylifera Kinetic and Thermodynamic Studies.". https://doi.org/10.1021/acsomega.5c06688 [DOI]
  6. et al.. (2025). "Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC 27853.". https://doi.org/10.1038/s41598-025-29156-2 [DOI]
  7. et al.. (2025). "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.". https://doi.org/10.1039/d5ra03828f [DOI]
  8. Hongyan Li, Lianxin Liu, Jianguo Cui et al.. (2020). "High-efficiency adsorption and regeneration of methylene blue and aniline onto activated carbon from waste edible fungus residue and its possible mechanism". RSC Advances. https://doi.org/10.1039/d0ra01245a [DOI]
  9. Tianwei He, Chunmei Zhang, Lei Zhang et al.. (2019). "Single Pt atom decorated graphitic carbon nitride as an efficient photocatalyst for the hydrogenation of nitrobenzene into aniline". Nano Research. https://doi.org/10.1007/s12274-019-2439-z [DOI]
  10. Tarn C. Johnson, Bryony L. Elbert, Alistair J. M. Farley et al.. (2017). "Direct sulfonylation of anilines mediated by visible light". Chemical Science. https://doi.org/10.1039/c7sc03891g [DOI]
  11. Wenting Wu, Liming Zhang, Shu‐Li You. (2016). "Catalytic asymmetric dearomatization (CADA) reactions of phenol and aniline derivatives". Chemical Society Reviews. https://doi.org/10.1039/c5cs00356c [DOI]
  12. Hamideh Ahankar, Ali Ramazani, Katarzyna Ślepokura et al.. (2016). "Synthesis of pyrrolidinone derivatives from aniline, an aldehyde and diethyl acetylenedicarboxylate in an ethanolic citric acid solution under ultrasound irradiation". Green Chemistry. https://doi.org/10.1039/c6gc00157b [DOI]
  13. Tomohiro Sugahara, Kei Murakami, Hideki Yorimitsu et al.. (2014). "Palladium‐Catalyzed Amination of Aryl Sulfides with Anilines". Angewandte Chemie International Edition. https://doi.org/10.1002/anie.201404355 [DOI]
  14. Irina Sapurina, M. A. Shishov. (2012). "Oxidative Polymerization of Aniline: Molecular Synthesis of Polyaniline and the Formation of Supramolecular Structures". InTech eBooks. https://doi.org/10.5772/48758 [DOI]
  15. Jannis Wenk, Silvio Canonica. (2012). "Phenolic Antioxidants Inhibit the Triplet-Induced Transformation of Anilines and Sulfonamide Antibiotics in Aqueous Solution". Environmental Science & Technology. https://doi.org/10.1021/es300485u [DOI]
  16. Luana da Silva Magalhães Forezi. (2011). "Aniline (CAS No. 62-53-3)". Revista Virtual de Química. https://doi.org/10.5935/1984-6835.20110053 [DOI]
  17. Xiangchun Meng, Haiyang Cheng, Yoshinari Akiyama et al.. (2009). "Selective hydrogenation of nitrobenzene to aniline in dense phase carbon dioxide over Ni/γ-Al2O3: Significance of molecular interactions". Journal of Catalysis. https://doi.org/10.1016/j.jcat.2009.03.008 [DOI]
  18. D. V. Parke. (1960). "Studies in detoxication. 84. The metabolism of [14C]aniline in the rabbit and other animals". Biochemical Journal. https://doi.org/10.1042/bj0770493 [DOI]
  19. R. A. M. Case, M. E. Hosker, David B. McDonald et al.. (1954). "Tumours Of The Urinary Bladder in Workmen Engaged in the Manufacture and Use Of Certain Dyestuff Intermediates In The British Chemical Industry. Part I. The Role Of Aniline, Benzidine, Alpha-Naphthylamine, And Beta-Naphthylamine". Occupational and Environmental Medicine. https://doi.org/10.1136/oem.11.2.75 [DOI]
  20. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  21. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  22. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  23. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  24. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  25. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  26. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  27. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  28. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  29. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  30. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  31. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  32. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  33. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  34. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  35. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 Wartość λmax = 280 nm pochodzi z bazy/literatury. Brak niezależnego potwierdzenia krzyżowego (NIST / CrossRef / PubChem) — weryfikacja krzyżowa niedostępna.

REST: /wp-json/molgod/v1/spectra/uv-vis/62-53-3?solvent=water&path_length_cm=1

☣️ Toxiciteit (LD50 / LC50) GHS Cat 3 — MatigMolGod_LD50_1
LD50
250 mg/kg[1][2]
Gatunek / droga
Rat / doustnie
Klasyfikacja
Moderately toxic[3][4]
Skala GHS (Acute Toxicity, oral, mg/kg bw):
Cat 1 (≤5)
Cat 2 (5–50)
Cat 3 (50–300)
Cat 4 (300–2000)
Cat 5 (2000–5000)

Bron: RTECS BW6650000; Klaassen 2018; ATSDR Aniline 2024 (2024). CAS 62-53-3.

LD50/LC50-gegevens zijn uitsluitend indicatief; zij vervangen niet het veiligheidsinformatieblad (SDS) noch een deskundige toxicologische beoordeling. GHS-classificatie voor de orale route (mg/kg bw) volgens UN GHS, 10e rev. 2023, Annex 1 §3.1.1.

Bibliografie (Chicago)
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. Agency for Toxic Substances and Disease Registry (ATSDR). Medical Management Guidelines / Toxicological Profile. Atlanta, GA: U.S. Department of Health and Human Services.
  3. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  4. Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Dalsze źródła (metodyka, nie cytowane bezpośrednio):
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
  • ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
  • Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
  • IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per kryteria klasyfikacji rakotwórczości IARC Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
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📚 REFERENTIES (Verzamelde bibliografie, Chicago Author-Date) 129 items

Alle wetenschappelijke bronnen die in de accordeons hierboven voor CAS 62-53-3 worden geciteerd.Formaat: Chicago Manual of Style 17e ed., Author-Date-systeem.

🗄️ Wetenschappelijke databanken

  1. NIST. n.d. NIST Chemistry WebBook: CAS 62-53-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=62-53-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 62-53-3. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 62-53-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=62-53-3.
  5. U.S. EPA. n.d. CompTox Chemicals Dashboard: CAS 62-53-3. Research Triangle Park, NC: U.S. Environmental Protection Agency. https://comptox.epa.gov/dashboard/chemical/details/DTXSID8020090.

📐 Standaarden / Richtlijnen

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  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. Rumble, John R., ed. 2024. CRC Handbook of Chemistry and Physics: 105th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  2. 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.
  3. 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.
  4. 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.
  5. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  6. 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. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 62-53-3. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

📄 Wetenschappelijke artikelen (peer-reviewed)

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