Anilin — Etikett CAS 62-53-3

Anilin

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CAS: 62-53-3 | IARC-Quelle

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Chemisches Reagenz Anilina (CAS 62-53-3). Vollständige enzyklopädische Karte — Klassifizierung, Eigenschaften und Sicherheitsdaten — unten.

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v1 · 18.07.2026
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3D-Modell Aniline, CAS 62-53-3, Summenformel C6H7N, molare Masse 93.13 g/mol
Chemische Übersicht: AnilineMolGod_OVERVIEW_1
SummenformelC6H7N
Molekulargewicht93.13 g/mol
Schmelzpunkt-6.3 °C
Siedepunkt184.1 °C
Dichte1.0217 g/cm³
LogP (Lipophilie)0.9
pKa4.6
IUPAC-Nameaniline
SMILESC1=CC=C(C=C1)N
InChIKeyPAYRUJLWNCNPSJ-UHFFFAOYSA-N

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

Datenquellen: PubChem (NLM/NIH), CRC Handbook 105th ed. (Haynes 2024)
Zuletzt aktualisiert: 2026-11-10

WISSENSCHAFTLICHE FORSCHUNG

[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
Zur vollständigen Studie ↗
[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/
Zur vollständigen Studie ↗
[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
Zur vollständigen Studie ↗
[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
Zur vollständigen Studie ↗
[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
Zur vollständigen Studie ↗
[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
Zur vollständigen Studie ↗
[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
Zur vollständigen Studie ↗
[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
Zur vollständigen Studie ↗
📚 Wissenschaftliche Referenzen (Chicago Author-Date) 20 refs · 3 baz

MOLEKUŁA Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: 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 →
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C6H7N
MW: 93.13 g/mol
CAS: 62-53-3
Aussehen: Oily liquid; colorless when freshly distilled, darkens on exposure to air and light
Geruch: Hedonic tone; pungent
Geruch: Hedonic tone; pungent

Detaillierte Eigenschaften

Eigenschaft Wert Einheit Bedingungen Quelle
Dichte (ρ) 1.0217 g/cm³ 20 °C (68 °F) CRC Handbook 105th ed. (Haynes 2024)
Schmelzpunkt (mp) -6.30 °C (20.7 °F) 1 atm CRC Handbook 105th ed. (Haynes 2024)
Siedepunkt (bp) 184.10 °C (363.4 °F) 1 atm CRC Handbook 105th ed. (Haynes 2024)
Flammpunkt 70.00 °C (158 °F) closed cup CRC Handbook 105th ed. (Haynes 2024)
Dampfdruck 0.490 mmHg 25 °C (77 °F) CRC Handbook 105th ed. (Haynes 2024)
Wasserlöslichkeit 36.000 g/L 25 °C (77 °F) CRC Handbook 105th ed. (Haynes 2024)
Viskosität (η) 3.770 cP 25 °C (77 °F) CRC Handbook 105th ed. (Haynes 2024)
Brechungsindex (nD) 1.5863 20 °C (68 °F), D-line CRC Handbook 105th ed. (Haynes 2024)
pKa 4.600 25 °C (77 °F) CRC Handbook 105th ed. (Haynes 2024)
🔬 Erweiterte Eigenschaften
Oberflächenspannung 42.700 mN/m 20°C
Dielektrizitätskonstante (ε) 6.890 25°C
Wärmekapazität (Cp) 2.060 J/(g·K) 25°C

Chemische Kennungen

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

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

Zuletzt aktualisiert: 2026-06-30

Regulatorischer Status der Substanz
Diese Substanz unterliegt regulatorischen Anforderungen: Bewirtschaftung gefährlicher Abfälle (BDO-Register). Details im Abschnitt "Regulatorischer Status (REACH/ECHA/CLP)" und im SDS. Regulatorische Information — schränkt den Kauf in diesem Shop nicht ein.
🧮 Stöchiometrie-RechnerMolGod_STOICH_1
🔍 Externe IdentifikatorenMolGod_EXTID_1
14 von 16 ID-Systemen88%
DatenbankIdentifikatorAktionen
CAS Registry Number62-53-3Öffnen →
PubChem CID6115Öffnen →
InChIKeyPAYRUJLWNCNPSJ-UHFFFAOYSA-NÖffnen →
InChIInChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
SMILESC1=CC=C(C=C1)N
EC Number200-539-3Öffnen →
ChEMBLCHEMBL538Öffnen →
DrugBankDB06728Öffnen →
KEGG CompoundC00292Öffnen →
HMDBHMDB0003012Öffnen →
ChemSpider5889Öffnen →
MeSH UID (NLM)C023650Öffnen →
UNII (FDA)SIR7XX2F1KÖffnen →
WikiData QIDQ186414Öffnen →

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

📡 Spektroskopie — CAS 62-53-3MolGod_SPECHUB_MAIN
📊 Spektren (NMR, IR, MS, UV-Vis) (1)

Verfügbare Spektrentypen: IR

IR-Spektrum (KBr, 4000-400 cm⁻¹)

440 Datenpunkte · Quelle: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
📋 Peak-Tabelle (Peak Assignment)
Type Position Intensität Zuordnung
IR 450 0.1 —
IR 458 0.1 —
IR 466 0.1 —
IR 474 0.2 —
IR 482 0.2 —
IR 490 0.2 —
IR 498 0.2 —
IR 506 0.1 —
IR 514 0.1 —
IR 522 0.1 —
IR 530 0 —
IR 538 0 —
IR 546 0 —
IR 554 0 —
IR 562 0 —
IR 570 0 —
IR 578 0.1 —
IR 586 0.1 —
IR 594 0.1 —
IR 602 0.1 —
🎓 Leitfaden zur Spektreninterpretation (für Studierende)
Wie man ein IR-Spektrum liest
  • 3200-3600 cm⁻¹ — O-H-Streckschwingung (breiter Peak = Wasserstoffbrücke)
  • 2850-3000 cm⁻¹ — C-H-Streckschwingung (sp³)
  • 1650-1750 cm⁻¹ — C=O-Streckschwingung (Ketone, Aldehyde, Ester)
  • 1400-1600 cm⁻¹ — Schwingungen des aromatischen Rings
  • 1000-1300 cm⁻¹ — C-O-Streckschwingung (Ether, Alkohole)
  • Keine Absorption = keine funktionelle Gruppe → mit einer Referenz vergleichen

Quellen: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (9 Quellen)

📚 Die Buch-Bibliografie wartet auf ihre Erstellung. Kuratierte allgemeine Lehrbücher stehen unten zur Verfügung; CAS-spezifische Google-Books-Titel können über das Administrationspanel abgerufen werden.

  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. ↗
📐 Physikalisch-chemische Eigenschaften (DB) 16 Felder MolGod-Score: Primär
Eigenschaft Wert Einheit Bedingungen Quelle
Schmelzpunkt -6.30 [1][6][11] °C 1 atm CRC Handbook 105th ed. (Haynes 2024)
Siedepunkt 184.10 [1][6][11] °C 760 mmHg CRC Handbook 105th ed. (Haynes 2024)
Wasserlöslichkeit 36.000 [1] g/L 25°C CRC Handbook 105th ed. (Haynes 2024)
Dichte (ρ) 1.0217 [1] g/cm³ 20°C CRC Handbook 105th ed. (Haynes 2024)
Brechungsindex (n_D) 1.5863 [1] — 20°C, sodium D CRC Handbook 105th ed. (Haynes 2024)
Viskosität (η) 3.770 [1] cP 25°C CRC Handbook 105th ed. (Haynes 2024)
Dampfdruck 0.490 [1] mmHg 25°C CRC Handbook 105th ed. (Haynes 2024)
Flammpunkt 70.00 [1] °C closed cup CRC Handbook 105th ed. (Haynes 2024)
Zündtemperatur 615.00 [1] °C in air CRC Handbook 105th ed. (Haynes 2024)
UV λmax 280 [1][2] nm water/MeOH CRC Handbook 105th ed. (Haynes 2024)
UV εmax 1430 [1][2] M⁻¹·cm⁻¹ at λmax CRC Handbook 105th ed. (Haynes 2024)
pKa₁ 4.600 [1][2][10] — 25°C CRC Handbook 105th ed. (Haynes 2024)
logP (Octanol/Wasser) 0.900 [1][8][9] — 25°C CRC Handbook 105th ed. (Haynes 2024)
Dielektrizitätskonstante (ε) 6.890 [1] — 25°C CRC Handbook 105th ed. (Haynes 2024)
Oberflächenspannung 42.700 [1] mN/m 20°C CRC Handbook 105th ed. (Haynes 2024)
Spezifische Wärme (cp) 2.060 [1] J/(g·K) 25°C CRC Handbook 105th ed. (Haynes 2024)
📚 Wissenschaftliche Referenzen (Chicago Author-Date) (12 Quellen)
  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. ↗
🔄 Umrechner für Konzentrationseinheiten LIVE MolGod_UNITCONV_1

Geben Sie die Konzentration Aniline in einer beliebigen Einheit ein — der Rest wird automatisch berechnet.

MW: 93.13 g/mol · IUPAC Gold Book ↗

⚗️ Umrechnungsformeln + Zitate (pro Formel)
UmrechnungFormelGenauigkeitQuelle
% (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)
📚 Bibliographie (8 autoritative Quellen)
  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
🧪 Assistent zur Lösungsvorbereitung WIZARD MolGod_PREP_1
① Konzentration auswählen
② Zielvolumen
③ Lösungsmittel

Berechnungen nach: IUPAC Gold Book ↗, Merck ↗

LösungsmittelkompatibilitätMolGod_SOLV_1

Schätzung auf Basis der Wasserlöslichkeit und des logP. Richtwerte — ersetzen keine experimentellen Untersuchungen.

LösungsmittelVerträglichkeitAnmerkungenReferenzen
Water~ MäßigMäßiger logP
EtOH+ GutEtOH — universelles polares Lösungsmittel
Acetone+ GutAceton — gut für mäßig polare Verbindungen
DCM+ GutDCM — gut für unpolare Verbindungen
DMSO+ GutDMSO — starkes aprotisches Lösungsmittel
THF+ GutTHF — breiter Löslichkeitsbereich
Hexane- SchwachGeringe Löslichkeit in Hexan
CHCl3+ GutCHCl3 — gut für mäßig polare und unpolare Verbindungen

Datenquellen für logP/Löslichkeit: logP: 0.90

📚 Wissenschaftliche Referenzen für Lösungsmittel (Chicago Author-Date) — zum Aufklappen klicken

Jedes Lösungsmittel ist durch 5 unabhängige wissenschaftliche Quellen belegt (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/GESTIS). Vollständige Zitate unten.

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 ↗]
Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):
  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-Triplett (dD, dP, dH) + Ra-Formel.
  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 62-53-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Vollständige Bibliografie im Akkordeon REFERENZEN (am Ende der Seite) — Chicago Manual of Style 17th ed., Author-Date.

🛡️ Sicherheit — CAS 62-53-3MolGod_SAFEHUB_MAIN
Hinweis zu Datenbeschränkungen. Die Sicherheitsinformationen auf dieser Seite dienen nur zur Information und ersetzen kein vollständiges Sicherheitsdatenblatt (SDS). Konsultieren Sie vor der Verwendung des Produkts das aktuelle Sicherheitsdatenblatt des Herstellers sowie die GHS/CLP-Leitlinien. Die CLP-Einstufung bezieht sich auf die reine Bulk-Substanz, nicht auf handelsübliche Zubereitungen.

GHS/CLP-Einstufung — Verordnung (EG) Nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Gefahr (Danger)
GHS05 — Ätzend
GHS05 Ätzend
GHS06 — Giftig
GHS06 Giftig
GHS07 — Reizend / gesundheitsschädlich
GHS07 Reizend / gesundheitsschädlich
GHS08 — Gesundheitsgefahr
GHS08 Gesundheitsgefahr
GHS09 — Umweltgefahr
GHS09 Umweltgefahr

🚨 Gefahrenhinweise (H)

  • H351 — Kann vermutlich Krebs erzeugen.
  • H341 — Kann vermutlich genetische Defekte verursachen.
  • H331 — Giftig bei Einatmen.
  • H311 — Giftig bei Hautkontakt.
  • H301 — Giftig bei Verschlucken.
  • H372 — Schädigt die Organe bei längerer oder wiederholter Exposition.
  • H318 — Verursacht schwere Augenschäden.
  • H317 — Kann allergische Hautreaktionen verursachen.
  • H400 — Sehr giftig für Wasserorganismen.

🛡 Sicherheitshinweise (P)

  • P203 — Vor Gebrauch alle Sicherheitshinweise einholen, lesen und befolgen.

✓ Harmonisierte Einstufung gemäß Anhang VI der CLP-Verordnung (EG) 1272/2008 (amtliche, verbindliche Einstufung). Indexnummer: 612-008-00-7.

Referenz (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. Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

⚠ IARC — Gruppe 2A: wahrscheinlich krebserzeugend für den Menschen. (Unabhängige Bewertung der Karzinogenitätsnachweise durch IARC/WHO — ergänzt die obige CLP-Einstufung.)
Referenz (Chicago): IARC. 2026. 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/. (Accessed 2026-11-12.)

Übersetzungen: CLP-Verordnung (EG) 1272/2008, Anhang III und IV. Daten: PubChem/NLM.

📚 Konsolidierte wissenschaftliche Referenzen — Chicago Author-Date 10 Quellen

Referenzen aus allen Safety-Hub-Registerkarten gesammelt. 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, Vorschriften
  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

Registerkarten mit eigenen Referenzen (Emergency, PPE, Storage, Waste) enthalten zusätzliche bibliografische Einträge in ihren jeweiligen Abschnitten.

📈 Analytische Statistik (t-Test · RSD · Grubbs · Q-Dixon) ICH Q2

Fügen Sie eine Serie von Messwiederholungen ein (CSV oder eine Zahl pro Zeile). Der Rechner berechnet Mittelwert, Standardabweichung und 95% CI und erkennt Ausreißer (Grubbs + Dixon Q).

Trennzeichen: Komma, Leerzeichen, Tab, Zeilenumbruch. Min. 3 Messungen.
📐 Statistische Formeln
  • x̄ = Σxᵢ / n — arithmetisches Mittel
  • s² = Σ(xᵢ - x̄)² / (n-1) — Stichprobenvarianz
  • s = √s² — Standardabweichung
  • RSD% = (s / x̄) × 100% — relative Standardabweichung
  • 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

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

🧪 Puffer-Rezept-Rechner EINZIGARTIG
Literatur: pKa-Werte aus Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Wählen Sie einen Puffer aus der Liste von 20 gängigen Systemen → geben Sie den Ziel-pH-Wert ein → Sie erhalten ein exaktes Rezept mit den einzuwiegenden Massen.

Schritt 1: Puffersystem wählen

📜 Rezeptverlauf (letzte 10)
🔬 HPLC/GC-Methoden (1 Methode)
📄
Comparative Phytochemical Studies on the Aerial Parts of Teucrium davaeanum Coss. and Teucrium zanonii Pamp.
GC-MSMolecules202686% ✓CC-BYResearch method (specificity, robustness)
Säule: C18
Phase: mobile phase used was a MeOH–acetone–H2O (4:1:1, 500 mL) solvent system, and…
Detektion: UV 400 nm
Fluss: 10.00 mL/min
Temp.: 50.0 °C
Gradient: medium-pressure liquid chromatography (Büchi MPLC, equipped with C-601 and C-605…
Aldaba R, Hanoğlu A, Yiğit Hanoğlu D, Başer K, Öztürk M, Gören A, et al. Comparative Phytochemical Studies on the Aerial Parts of Teucrium davaeanum Coss. and Teucrium zanonii Pamp. Molecules. 2026;31:2196. doi:10.3390/molecules31122196
🔗 DOI🏠 PMC📚 PubMed📄 PDF
Phytochemical studies performed on the aerial parts of Teucrium davaeanum Coss. resulted in the isolation of an iridoid diglycoside, teucardoside; two phenylethanoid triglycosides, poliumoside and 3-O-methyl-poliumoside; a flavon C-diglycoside, vicenin-2 (apigenin-6,8-di-C-glycoside); and a newly described bisdesmosidic oleanane-type triterpene saponin, davaeanoside. Structure elucidations of all isolated metabolites are based on extensive spectroscopic analysis and chemical derivatizations. The extract and isolated compounds (1–5) were tested for α-amylase and α-glucosidase inhibitory activity. IC50 values were measured for all extracts and compounds and compared against acarbose. Results revealed weak or moderate α-amylase and α-glucosidase inhibitory activity at the tested concentrations of the isolated compounds, especially compound 5. However, these findings do not exclude antidiabetic activity mediated by other mechanisms such as modulation of insulin signaling, enhancement of glucose uptake, or antioxidant effects. Further studies are warranted to explore these potential pathways. In addition, the essential oils of T. davaeanum and T. zanonii were obtained by hydrodistillation and simultaneously analyzed by GC-FID and GC/MS. The major compounds of T. davaeanum essential oil were germacrene D (31.4%) and bicyclogermacrene (15.9%); the main compounds of T. zanonii were β-pinene (19.5%), α-muurolene (13.4%), oxo-7,8-dihydro-β-ionol (9.2%), and α-pinene (6.9%).
Lamiaceaeiridoidsphenylethanoidsflavonoidssaponinsantidiabetic activity
📈 Methodenvalidierung (ICH Q2)

Keine Validierungsdaten. Kontaktieren Sie den Methodenautor.

Parameter nach: ICH Q2(R2) ↗

🔧 Fehlerbehebung HPLC/GC
Breite Peaks / Tailing
Ursachen: Verschlissene Säule, falscher pH der mobilen Phase, Säulenüberladung, Totvolumen
Lösung: Säule austauschen, Puffer-pH prüfen (±0,2), Injektionsvolumen verringern, Verbindungen prüfen
Basisliniendrift
Ursachen: Verunreinigte mobile Phase, Gradientenprobleme, instabile Temperatur
Lösung: Phase entgasen, 0,22 µm filtrieren, Säulentemperatur stabilisieren, System spülen
Kein Peak
Ursachen: Falsche Wellenlänge, Substanz eluiert nicht, thermische Zersetzung, falsche Phase
Lösung: λmax prüfen, Gradient verlängern, Temperatur senken, mobile Phase wechseln
Geisterpeaks (ghost peaks)
Ursachen: Systemverunreinigung, Verschleppung (Carry-over), verunreinigte Vials
Lösung: System reinigen (MeOH/H₂O), neue Vials verwenden, Blank injizieren
Geringe Wiederfindung
Ursachen: Adsorption an Wänden, unzureichende Extraktion, Zersetzung
Lösung: IS zugeben, Glas silanisieren, Extraktion optimieren, Stabilität prüfen

Quellen: Snyder, Kirkland & Dolan ↗, Waters ↗

📊 HPLC-Methodenvalidierung (ICH Q2(R1)) PARTIAL

3 metrics need experimental data

Parameter Wert Einheit ICH-Q2-Kriterium Status
Linearität (R²) keine Daten unitless R² ≥ 0.999 (≥0.99 für bioanalytische) —
LOD (S/N = 3:1) keine Daten ng/mL S/N ≥ 3:1 (niedrigste nachweisbare Konzentration) —
LOQ (S/N = 10:1) keine Daten ng/mL S/N ≥ 10:1 (LOQ ≥ 3×LOD typischerweise) —
Präzision (RSD intraday, n=6) keine Daten % RSD RSD ≤ 2% (intraday) / ≤ 3% (interday) für den API —
Richtigkeit (Wiederfindung, 3 Niveaus) keine Daten % (target 100±2%) Recovery 98-102% (target 100%) —
Linearitätsbereich keine Daten z. B. 0.1-100 ng/mL Mind. 80-120% der Nominalkonzentration —
Selektivität/Spezifität keine Daten qualitative Keine Interferenz — Analyt-Peak vollständig aufgelöst (Rs ≥ 2.0) —
Robustheit (Robustness) keine Daten RSD < 2% bei ±5% Variation RSD < 2% bei kleinen Parametervariationen —
Legende: ✓ PASS ⚠ CAUTION ✗ FAIL — NO_DATA
📚 Wissenschaftliche Referenzen (Chicago Author-Date) — zum Aufklappen klicken

Standards für die Validierung analytischer Methoden — 4 unabhängige Quellen (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.

· ⚠ Regulatorische Warnungen SVHC/REACH ↑

🔧 Fehlerbehebung HPLC — Entscheidungsbaum 6 häufige Probleme

Diagnose der 12 häufigsten HPLC-Probleme mit Entscheidungsbaum (5 Schritte pro Problem). Quelle: Snyder/Kirkland/Dolan 3rd ed. Chapter 17 + LCGC LC Troubleshooting columns 1989-2024.

Verbreiterte Peaks (broad peaks) medium

Symptom: Alle Peaks im Chromatogramm sind breiter als erwartet (FWHM > 2× normal)

🔍 Diagnosebaum:
  1. 1. Prüfen Sie, ob alle Peaks verbreitert sind oder nur einige
    → JA: Alle → instrumentelles Problem (Säule oder System)
    → NEIN: Nur einige → chemisches Problem (Wechselwirkung mit der Säule bei bestimmten Analyten)
  2. 2. Tauschen Sie eine Testsäule ein — verschwindet das Problem?
    → JA: SÄULE verschlissen — Packung beschädigt, Void in den ersten mm. Ersetzen.
    → NEIN: Problem im LC-System
  3. 3. Prüfen Sie das Totvolumen (dead volume) — Injektionsschleife, Verbindungen, Detektor
    → JA: Schleife > 100 µL für eine 4.6-mm-Säule oder lose Verbindungen → Ferrulen ersetzen, Kapillaren kürzen
    → NEIN: Diagnose fortsetzen
  4. 4. Temperaturtest: Erhöhen Sie die Säule von 25°C auf 40°C
    → JA: Schmalere Peaks → Massentransferkinetik zu langsam (T erhöhen)
    → NEIN: Continue
  5. 5. Prüfen Sie die Flussrate gegenüber dem van-Deemter-Optimum für diese Säule
    → JA: Optimum für 4.6mm/5µm = 1.0 mL/min, für 2.1mm/3µm = 0.4 mL/min
    → NEIN: Continue
⚠️ Typische Ursachen:
  • Säule verschlissen (>2000 Injektionen ohne Vorsäule)
  • Totvolumen des Systems > 100 µL (falsche Schleife, lange Kapillaren, lose Ferrulen)
  • Temperatur zu niedrig (Massentransferkinetik)
  • Flussrate außerhalb des van-Deemter-Optimums
  • Probenlösungsmittel stärker als mobile Phase A
✓ Lösungen:
  • ✓ Säule ersetzen (bei >2000 Injektionen)
  • ✓ Alle Verbindungen prüfen — Kapillaren so kurz wie möglich
  • ✓ Säulentemperatur auf 40°C erhöhen (wenn die Substanz stabil ist)
  • ✓ Fluss auf das van-Deemter-Optimum reduzieren
  • ✓ Probe in mobiler Phase A lösen (nicht in reinem Organischem)
Peak-Tailing (Tailing, T > 1.5) high

Symptom: Peaks haben einen verlängerten "Schwanz" auf der Seite der späten Elution (Asymmetrie T = b/a > 1.5 gemäß USP)

🔍 Diagnosebaum:
  1. 1. Enthält die Substanz basische Gruppen (Amino, Pyridin)?
    → JA: Ja → Silanol-Wechselwirkungen! Fügen Sie 0.1% TFA oder 5-10 mM TEA zur mobilen Phase A hinzu.
    → NEIN: Continue
  2. 2. Prüfen Sie den pH der mobilen Phase gegenüber dem pKa der Substanz
    → JA: pH = pKa ± 1 → teilweise Ionisierung, Peak-Split. Gehen Sie pH ≥ 2 Einheiten vom pKa weg.
    → NEIN: Continue
  3. 3. Prüfen Sie das Alter der Säule (>1500 Injektionen?)
    → JA: Ja → freigelegte Silanole (Column Bleed). Ersetzen Sie die Säule durch eine mit höherem Endcapping (XTerra, Symmetry).
    → NEIN: Continue
  4. 4. Enthält die Probe Metalle (Fe, Cu aus Glasfläschchen)?
    → JA: Ja → verwenden Sie klare Typ-II-Fläschchen oder PFA. 0.1mM EDTA zur Probe geben.
    → NEIN: Continue
⚠️ Typische Ursachen:
  • Silanol-Wechselwirkungen (basischer Analyt + freie Silanole des Kieselgels)
  • pH an der Grenze des Analyt-pKa (Peak-Split)
  • Alte Säule (Column Bleed, hohe Silanolaktivität)
  • Metalle in der Probe (Chelatbildung → Tailing)
  • Säulenüberladung (>50 µg auf einer 4.6mm-Säule)
✓ Lösungen:
  • ✓ 0.1% TFA (UV) oder 0.1% Ameisensäure (LC-MS) zur mobilen Phase A hinzufügen
  • ✓ Wählen Sie eine Säule mit hochreinem Endcapping: Waters XBridge BEH, Phenomenex Kinetex
  • ✓ Arbeiten Sie bei pH ≥ 2 Einheiten vom pKa entfernt
  • ✓ 0.1mM EDTA zur Probe (Fe/Cu-Chelatbildung)
  • ✓ Injektionsvolumen auf ≤ 20 µL für eine 4.6mm-Säule reduzieren
Grundliniendrift (Baseline Drift) medium

Symptom: Die Grundlinie steigt oder fällt systematisch über >5 Minuten

🔍 Diagnosebaum:
  1. 1. Verwenden Sie einen Gradienten (B% steigt)?
    → JA: Ja → unterschiedliche Absorption der Phasen A vs. B bei dλ. Lösungsmittelwechsel im UV-Cutoff. Prüfen Sie die UV-Absorption des %-Organik-Anteils.
    → NEIN: Weiter (isokratisch)
  2. 2. Prüfen Sie die Säulentemperatur — ist sie auf ±0.5°C stabil?
    → JA: Ja (stabil) → weiter
    → NEIN: Instabil → Säulenthermostat einschalten (>25°C kontrolliert)
  3. 3. Test: Autosampler ausschalten, nur Pumpe+Säule+Detektor betreiben
    → JA: Drift verschwindet → Autosampler-Kontamination (Nadel, Septum reinigen)
    → NEIN: Continue
  4. 4. Prüfen Sie das Alter der Lampe (D2 für UV)
    → JA: Ja (>1500 Stunden) → Lampe ersetzen
    → NEIN: Continue
⚠️ Typische Ursachen:
  • Gradientenelution mit unterschiedlichem UV-Cutoff der Phasen
  • Instabile Säulentemperatur
  • Autosampler-Kontamination von Nadel/Septum
  • UV-Lampe alt (>1500h)
  • Detektor-Durchflusszelle verschmutzt
  • Säule nicht äquilibriert (<10 Säulenvolumina)
✓ Lösungen:
  • ✓ Säule 10-15 Säulenvolumina bei 100% A voräquilibrieren
  • ✓ Säulenthermostat ein, T 30-40°C stabil
  • ✓ Detektor-Durchflusszelle mit 50:50 ACN:H2O reinigen
  • ✓ D2-Lampe ersetzen, wenn >1500h
  • ✓ Grundlinien-Subtraktion verwenden (Chromeleon, native Empower-Funktion)
Kein Peak / verlorener Peak (no peak) critical

Symptom: Der erwartete Analyt-Peak erscheint nicht im Chromatogramm

🔍 Diagnosebaum:
  1. 1. Hat die Injektion tatsächlich stattgefunden?
    → JA: Prüfen Sie das Autosampler-Log, den Pumpendruck (sollte bei der Injektion abfallen)
    → NEIN: Autosampler-Problem → Schleife, Nadel, Probe im Fläschchen prüfen
  2. 2. Ist die Probe im Fläschchen (korrektes Volumen, nicht verdunstet)?
    → JA: Continue
    → NEIN: Keine Probe — erneut pipettieren
  3. 3. Probenstabilität — vor >24h vorbereitet?
    → JA: Ja → Degradation. Bereiten Sie eine frische Probe vor.
    → NEIN: Continue
  4. 4. Prüfen Sie die Detektionswellenlänge gegenüber dem λmax der Substanz
    → JA: Detektion bei λ entspricht NICHT dem λmax → kein Signal. DAD 200-400nm scannen.
    → NEIN: Continue
  5. 5. Test: Injizieren Sie einen reinen Standard (bekannter Konzentration, frisch)
    → JA: Standard ergibt einen Peak → Problem mit der Probe (Matrix, Derivatisierung)
    → NEIN: Kein Peak auch mit dem Standard → Systemproblem (Säule, Phase, Gradient)
⚠️ Typische Ursachen:
  • Probe nicht aus dem Fläschchen entnommen (Autosampler-Fehler)
  • Probe degradiert (>24h pH/Temp/Licht)
  • Detektion bei falscher Wellenlänge
  • Falsche mobile Phase (z. B. vergessenes TFA)
  • Säule umgekehrt / falsche stationäre Phase
  • Substanz eluiert an der Front (V0) → nicht retendiert, nicht sichtbar
✓ Lösungen:
  • ✓ Frische Probe nach dem exakten Protokoll neu vorbereiten
  • ✓ UV-Vis-DAD-Scan 200-400nm + Suche nach λmax
  • ✓ Zusammensetzung der mobilen Phase prüfen — TFA hinzugefügt?
  • ✓ Umgekehrte Säulenrichtung testen (vorsichtig!)
  • ✓ Bei Retention <1 min — % B verringern, MeOH statt ACN
  • ✓ Prüfen Sie die Tabelle "expected_rt" in wp_molgod_hplc_methods
Druck zu hoch (pressure too high) critical

Symptom: Pumpendruck > 80% des Säulenmaximums oder System-Shutdown mit High-Pressure-Fehler

🔍 Diagnosebaum:
  1. 1. Prüfen Sie, ob die Säule korrekt angeschlossen ist (Pfeilrichtung)
    → JA: OK
    → NEIN: Säule umgekehrt → umdrehen (niemals "rückwärts" betreiben)
  2. 2. Test: Säule aus dem System entfernen, nur Pumpe+Detektor betreiben
    → JA: Druck fällt auf <50 bar → Problem in der Säule (verstopft)
    → NEIN: Druck bleibt hoch → In-Line-Filter verstopft, Fritte verschmutzt
  3. 3. Prüfen Sie den Vorsäulenfilter (In-Line-Fritte)
    → JA: Verschmutzt und braun → ersetzen
    → NEIN: Continue
  4. 4. Säule rückwärts mit 50:50 ACN:H2O spülen, ohne die Säule — verschwindet es?
    → JA: Partikel im ersten mm stecken geblieben — 30 min Spülung kann sie wiederherstellen
    → NEIN: Säule ersetzen
⚠️ Typische Ursachen:
  • In-Line-Filter (Fritte) mit Partikeln verstopft
  • Puffer-Aussalzung (Ausfällung bei hohem %B)
  • Probe enthält Schwebstoffe (0.22 µm vor der Injektion filtrieren)
  • Säule verstopft (Column Bed Compaction)
  • Gradient mit Pufferphase + viel Organik → Salzausfällung
✓ Lösungen:
  • ✓ Probe IMMER durch 0.22 µm PVDF vor der Injektion filtrieren
  • ✓ In-Line-Filter alle 100 Injektionen ersetzen (oder wenn der Druck >20% steigt)
  • ✓ Verwenden Sie NICHT >20mM Phosphatpuffer + >70% ACN (das Salz fällt aus)
  • ✓ Säule 30 min mit 50:50 ACN:H2O in umgekehrter Richtung spülen (wenn vom Hersteller zugelassen)
  • ✓ Vorsäule 4×3mm zum Schutz der Hauptsäule
Geisterpeaks (Ghost Peaks) high

Symptom: Unerklärte Peaks im Chromatogramm, die in der Kalibrierung fehlen

🔍 Diagnosebaum:
  1. 1. Test: Blindinjektion (reines Probenlösungsmittel)
    → JA: Ein Geisterpeak erscheint → Kontamination des Systems oder der Eluenten
    → NEIN: Erscheint nur mit der Probe → Matrix
  2. 2. Wächst der Geisterpeak mit dem Gradienten (eluiert bei hohem %B)?
    → JA: Ja → überladene Säule oder stark retendiert aus einem vorherigen Lauf
    → NEIN: Unabhängig vom Gradienten → Autosampler-Verschleppung
  3. 3. Increase carryover wash (between injections)
    → JA: Hilft → Verschleppung war die Ursache. Stärkeres Waschprotokoll.
    → NEIN: Continue
  4. 4. Reinwasser-Injektion — gibt es einen Peak?
    → JA: Ja → Kontamination der Wasserquelle (Organik aus dem DI-System)
    → NEIN: Continue
⚠️ Typische Ursachen:
  • Verschleppung in Autosampler-Nadel/-Schleife
  • Eluent-Kontamination (auch in HPLC-Qualität)
  • Stark retendierte Komponenten aus vorherigen Läufen
  • Kunststoff in den Fläschchen (Phthalate, PEG aus den Kappen)
  • DI-Wasser unzureichend gereinigt
✓ Lösungen:
  • ✓ Waschprotokoll verstärken: 100% B → 100% A → 50:50 (3 Zyklen)
  • ✓ Starke Wäsche: 100% DMSO oder 100% MeOH vor der Kalibrierung
  • ✓ Eluenten im Zweifelsfall durch 0.22 µm PTFE filtrieren
  • ✓ Braunglas + Teflon-beschichtete Kappen für Proben verwenden
  • ✓ Periodische Gradientenrampe auf 100% B für 10 min (Reinigung)
📚 Wissenschaftliche Referenzen (Chicago Author-Date) — zum Aufklappen klicken
  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 ↗]
🧪 Löslichkeit und Lösungsmittelkompatibilität MolGod_SOLUB_1
Molekül
Aniline
Formel
C6H7N
logP
0.90
Masse (g/mol)
93.13
Polarität
Mäßig

⚠️ Verträglichkeit nach Hansen-Parametern (δD/δP/δH) — Literaturwerte. Richtwerte, experimentell verifizieren.

Lösungsmittel Compat. Ra Visuell GC-MS HPLC Anwendungen Referenzen
Water (H₂O)− Schwach34.8
✗ NieA (aqueous) (RP)
PufferZellkulturanalytischhydrophile Extraktion
Ethanol (EtOH)− Schwach12.3
✗ NieA/B modifier (RP/NP)
ExtraktionSpektroskopie (UV-Vis)SyntheseHPLC-Modifier
Methanol (MeOH)− Schwach16.5
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone~ Mittel10.0
✗ NieB modifier (NP)
GC headspaceKristallisationEntfettungSynthese
Acetonitrile (ACN)− Schwach15.8
✗ NieB (RP) (RP)
HPLC-Eluent (Goldstandard)LC-MS (wolny cut-off UV 190 nm)Peptidanalyse
DMSO~ Mittel11.5
✗ NieN/A (N/A)
NMR (d6-DMSO)Zellbiologie (Kryokonservierung)ArzneimittelabgabeSynthese
THF+ Gut5.7
✗ NieB (NP) (NP)
GPC/SEC (Polymeranalyse)Grignard-Synthesemetallorganisch
DCM (CH₂Cl₂)+ Gut4.9
✓ TakB (NP) (NP)
ExtraktionNP-HPLCGC-MSKristallisation (Anti-Solvens)
Chloroform (CHCl₃)+ Gut5.9
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)Lipidextraktion (Folch-Methode)NP-TLC
Hexane− Schwach14.5
✓ TakA (NP) (NP)
NP-HPLCÖlextraktion (Lipide)GC-MSTLC (NP)
Toluene~ Mittel9.4
✓ TakB (NP) (NP)
NMR (d8-toluene)SyntheseDean-Stark azeotrope Trocknung
📚 Wissenschaftliche Referenzen für Lösungsmittel (Chicago Author-Date) — zum Aufklappen klicken

11 Lösungsmittel × 5 unabhängige wissenschaftliche Quellen (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS). 55+ vollständige Zitate unten.

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
Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):
  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-Triplett (dD, dP, dH) + Ra-Formel.
  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 — Vollständige tabellarische Sammlung von 250+ Lösungsmitteln (ε, μ, Donizität, Akzeptorzahlen).
  8. PubChem Compound Database — CAS 62-53-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Vollständige Bibliografie im Akkordeon REFERENZEN (am Ende der Seite) — Chicago Manual of Style 17th ed., Author-Date.

📚 Technische FAQ — Aniline (5) MolGod_TECHFAQ_1
❓ Jak przygotować roztwór standardowy aniliny o stężeniu 0,1 mol/L?
Aby przygotować roztwór standardowy aniliny (C6H7N) o stężeniu 0,1 mol/L, należy obliczyć masę substancji potrzebną do sporządzenia 1 litra roztworu. Masa molowa aniliny wynosi 93,13 g/mol. Stężenie 0,1 mol/L oznacza, że w 1 litrze roztworu powinno znajdować się 0,1 mola aniliny. Masa potrzebnej substancji to: 0,1 mol * 93,13 g/mol = 9,313 g. Należy odważyć 9,313 g aniliny i rozpuścić w wodzie destylowanej, a następnie uzupełnić do objętości 1 litra.
Hilfreich?
❓ Jak przechowywać anilinę, aby zachować jej stabilność?
Anilina powinna być przechowywana w temperaturze pokojowej (15-25°C), z dala od światła słonecznego i źródeł ciepła. Należy ją trzymać w szczelnie zamkniętym pojemniku, najlepiej z ciemnego szkła, aby ograniczyć degradację spowodowaną fotooksydacją. Wilgotność powietrza nie powinna być zbyt wysoka, ale standardowe warunki laboratoryjne są zwykle wystarczające.
Hilfreich?
❓ Jaka metoda analityczna jest najlepsza do oznaczania stężenia aniliny w roztworze?
Dla aniliny o masie molowej 93,13 g/mol i logP około 4,5 (wartość przybliżona), zalecaną metodą analityczną jest wysokosprawna chromatografia cieczowa (HPLC). Anilina jest związkiem polarnym i umiarkowanie lotnym, co sprawia, że HPLC z odpowiednią fazą stacjonarną (np. C18 lub polarne fazy odwrócone) jest optymalna do jej oznaczania. GC mogłaby być stosowana tylko po odpowiedniej derywatyzacji, co nie jest konieczne w przypadku HPLC.
Hilfreich?
❓ Jakie są główne reakcje i niezgodności chemiczne aniliny?
Anilina jest podatna na utlenianie, szczególnie w obecności tlenu z powietrza, co prowadzi do powstawania produktów polimeryzacji. Reaguje również z kwasami, tworząc sole (np. chlorek aniliny). Nie należy jej mieszać z silnymi utleniaczami (np. nadmanganianem potasu) ani zasadami w wysokich stężeniach, które mogą prowadzić do niepożądanych reakcji. W roztworach wodnych może ulegać protonacji, tworząc jon anilinowy (C6H7NH+).
Hilfreich?
❓ W jakich zastosowaniach laboratoryjnych wykorzystuje się anilinę?
Anilina jest szeroko stosowana jako substrat w syntezie organicznej, np. do otrzymywania barwników, leków (np. sulfonamidów) i tworzyw sztucznych. W laboratoriach analitycznych używa się jej jako wzorca w metodach chromatograficznych oraz jako odczynnika w reakcjach chemicznych, np. do oznaczania twardości wody (reakcja z jodkiem potasu). Jest również wykorzystywana w badaniach biologicznych jako związek modelowy do testów toksyczności.
Hilfreich?
🧮 Laborrechner (8) MolGod_LABCALC_1
Verdünnung (C₁V₁=C₂V₂)
Molarität (M=n/V)
pH-Puffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Mol
Konzentration % → M
ppm → mg/L
Temperatur C↔F↔K

Verifizierte Formeln: IUPAC Gold Book ↗, DOI ↗

📊 Spektroskopische Spektrendatenbanken MolGod_SPECDB_3
📋 Laborprotokoll-Generator MolGod_PROTOCOL_1

Protokoll erstellt auf Grundlage von: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etiketten-Generator (QR) MolGod_LABEL_1
Anilin• ANILINE / Benzenamine• CAS: 62-53-3• Formel: C6H7N• Masse: 93.13 g/molGEFAHRGHS-GEFAHRENHINWEISE:H351: Kann vermutlich Krebs erzeugen.H341: Kann vermutlich genetische Defekte verursachen.H331: Giftig bei Einatmen.H311: Giftig bei Hautkontakt.DH ScientificScience first. Commerce as consequence.Charge-Nr.: Nettomasse: Herst.:
ADMET — Pharmakologisches Profil

Drug-Likeness-Radardiagramm (Lipinski Ro5 / Veber). Grüne Zone = Übereinstimmung mit den Kriterien.

Vorhersagedaten — in silico berechnete Eigenschaften (SMILES/RDKit). Sie ersetzen keine klinischen Studien. Nicht zur Arzneimittelbewertung ohne experimentelle Verifizierung verwenden.

MW93.1LogP0.9HBD1HBA1RotB0TPSA26 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=93)✗ REOS (MW=93)✓ Lead-like Ro3
EigenschaftWertBewertung
Resorption (GI)hoch✓
BHS-Permeabilitätja (durchdringt)
Bioverfügbarkeit (Daina 2017)
55%
CYP450-ProfilCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-Warnungen0✓
Brenk-Warnungen0✓
pKa (pH 7.4)4.62 (curated)
hERG (Kardiotox.)✓ nein
P-gp-Substrat—
Ames-Mutagenität✓ nein
DILI (Hepatotox.)—
LogS (Wasserlösl.)—
Quellen (ADMET-Methodik)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
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  22. 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
  23. 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
  24. et al.. (2026). "Aniline Electropolymerization on Indium-Tin Oxide Nanofilms with Different Surface Resistivity: A Comprehensive Study.". https://doi.org/10.3390/nano16030165
  25. (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
  26. 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
  27. et al.. (2025). "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review.". https://doi.org/10.1039/d5ra03828f
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. Luana da Silva Magalhães Forezi. (2011). "Aniline (CAS No. 62-53-3)". Revista Virtual de Química. https://doi.org/10.5935/1984-6835.20110053
  37. 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
  38. 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
  39. 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
  40. et al. 2026. "Confined Oxidative Polymerization of Preorganized Aniline Within Cyclodextrin-Based Bimolecular Tube Nanochannels for the Synthesis of Bispolypseudorotaxanes." DOI: 10.3390/molecules31183353. [DOI ↗]
  41. et al. 2025. "Traditional and photocatalytic conversion of aniline into azocompounds - a comprehensive experimental and theoretical review." DOI: 10.1039/d5ra03828f. [DOI ↗]
  42. 2008. "Pyrrolidinium aniline-2-sulphonate di(aniline-2-sulphonic acid)." eCrystals - University of Southampton. DOI: 10.3737/ecrystals.chem.soton.ac.uk/561. [DOI ↗]
  43. Evans, J.C. 1960. "The vibrational assignments and configuration of aniline, aniline-NHD and aniline-ND2." Spectrochimica Acta. DOI: 10.1016/0371-1951(60)80037-9. [DOI ↗]
  44. "Automotive fuels - Information on aniline, N-methyl aniline, N-ethyl aniline, N,N di-methyl aniline and secondary-butyl acetate when used as blending components in unleaded petrol." DOI: 10.3403/30406948u. [DOI ↗]
  45. "Automotive fuels - Information on aniline, N-methyl aniline, N-ethyl aniline, N,N di-methyl aniline and secondary-butyl acetate when used as blending components in unleaded petrol." DOI: 10.3403/30406948. [DOI ↗]
  46. "From Neutral Aniline to Aniline Trication: A Computational and Experimental Study." DOI: 10.1021/acs.jpca.0c00686.s001. [DOI ↗]
  47. "Electrochemically Modulated Permeability of Poly(Aniline) and Composite Poly(Aniline)-Poly(Styrenesulfonate) Membranes." DOI: 10.1021/la060255b.s001. [DOI ↗]
  48. "Aniline." DOI: 10.31003/uspnf_r1662_01_01. [DOI ↗]
  49. "Aniline Sulfate." DOI: 10.31003/uspnf_r1283_01_01. [DOI ↗]
  50. Anonymous. "Automotive fuels - Information on aniline, N-methyl aniline, N-ethyl aniline, N,N di-methyl aniline and secondary-butyl acetate when used as blending components in unleaded petrol.". https://doi.org/10.3403/30406948u. [DOI ↗]
  51. Anonymous. "Automotive fuels - Information on aniline, N-methyl aniline, N-ethyl aniline, N,N di-methyl aniline and secondary-butyl acetate when used as blending components in unleaded petrol.". https://doi.org/10.3403/30406948. [DOI ↗]
  52. Anonymous. "From Neutral Aniline to Aniline Trication: A Computational and Experimental Study.". https://doi.org/10.1021/acs.jpca.0c00686.s001. [DOI ↗]
  53. Anonymous. "Electrochemically Modulated Permeability of Poly(Aniline) and Composite Poly(Aniline)-Poly(Styrenesulfonate) Membranes.". https://doi.org/10.1021/la060255b.s001. [DOI ↗]
  54. Anonymous. "Aniline.". https://doi.org/10.31003/uspnf_r1662_01_01. [DOI ↗]
  55. et al. 2026. "2-Chloro-5-(trifluoromethyl)aniline-Derived Schiff Base Palladium(II) Complexes: From Molecular Design to Acute Toxicity Assessment." DOI: 10.1002/open.70315. [DOI ↗]
  56. B. Brinkmann, R. Bartsch, S. Michaelsen et al. 2025. "Aniline – Addendum: Re-evaluation of the BAT value and evaluation of a pregnancy risk group for the BAT value." MAK Collection for Occupational Health and Safety. DOI: 10.34865/bb6253e10_1ad. [DOI ↗]
  57. et al. 2025. "Optimization of photochemical decomposition of aniline in aqueous solutions and assessment of effluent toxicity using Pseudomonas aeruginosa ATCC 27853." DOI: 10.1038/s41598-025-29156-2. [DOI ↗]
  58. Robinson, Jim, Dr., Woodruff, D. P., Bradley, M. K. (Matthew K.). 2013. "Identifying the Azobenzene/Aniline reaction intermediate on TiO2-(110) : a DFT Study." American Chemical Society. DOI: 10.1021/jp402461g. [DOI ↗]
  59. N. Hudson, G. S. Dotson. 2015. "NIOSH skin notation (SK) profile : Aniline [CAS No. 62-53-3]."
  60. "Aniline - ToxFAQs : CAS # 62-53-3 [Spanish]."
  61. "Aniline - ToxFAQs : CAS # 62-53-3."
  62. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  63. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  64. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  65. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  66. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  67. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  68. Andrea Hartwig. 2025. "Anilin." MAK Collection for Occupational Health and Safety. DOI: 10.34865/mb6253d10_1ad. [DOI ↗]
  69. B. Brinkmann, R. Bartsch, S. Michaelsen et al. 2025. "Anilin – Addendum: Reevaluierung des BAT-Wertes und Evaluierung einer Schwangerschaftsgruppe zum BAT-Wert." MAK Collection for Occupational Health and Safety. DOI: 10.34865/bb6253d10_1ad. [DOI ↗]
  70. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  71. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  72. Levitt, David. 2024. "Pharmacokinetics/pharmacodynamics of glucocorticoids: modeling the glucocorticoid receptor dynamics and dose/response of commonly prescribed glucocorticoids." ADMET and DMPK. https://doi.org/10.5599/admet.2414. [DOI ↗]
  73. Notario, Dion, Munzir, Angela Marietha, Novella, Yulina, Hananta, Linawati. 2024. "Impact of lactoferrin supplementation on cotrimoxazole pharmacokinetics: A preliminary clinical investigation." ADMET and DMPK. https://doi.org/10.5599/admet.2358. [DOI ↗]
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  77. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗
🧪 Assistent zur Lösungsherstellung (Smart Prep) MolGod_PREP_2

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Beispiele unten — zum Einfügen anklicken:
Fertige Rezepte:
📚 Überblick über die wissenschaftliche Literatur — CAS 62-53-3MolGod_LITHUB_MAIN
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 20 Publikationen
🏆 CAS 62-53-3 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    et al. (2026) · Materials
    Warum es wichtig ist: Aktuell (2026) · open access
    SCORE 9.45 Mechanismus Open Access DOI ↗ PubMed ↗
  2. #2
    Yue Zhang, Zheng Zhang, Jing Yuan et al. (2026) · Molbank
    Warum es wichtig ist: Aktuell (2026) · open access
    SCORE 9.45 Analytik Open Access DOI ↗
  3. #3
    et al. (2025) · RSC Advances
    Warum es wichtig ist: Aktuell (2025) · open access
    SCORE 7.95 Mechanismus Zitierungen: 1 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2025) · Scientific Reports
    Warum es wichtig ist: Aktuell (2025) · open access
    SCORE 7.15 Mechanismus Zitierungen: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2026) · ChemistryOpen
    Warum es wichtig ist: Aktuell (2026) · open access
    SCORE 7.05 Analytik Open Access DOI ↗ PubMed ↗
  6. #6
    et al. (2026) · Molecules
    Warum es wichtig ist: Aktuell (2026) · open access
    SCORE 7.05 Mechanismus Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2026) · BMC Chemistry
    Warum es wichtig ist: Aktuell (2026) · open access
    SCORE 7.05 Mechanismus Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · Antioxidants
    Warum es wichtig ist: Aktuell (2026) · open access
    SCORE 7.05 Mechanismus Open Access DOI ↗ PubMed ↗
  9. #9
    Camil Dali-Youcef; Shrinivas Jahagirdar; Roderick C. Jones (2026)
    Warum es wichtig ist: Aktuell (2026) · open access
    SCORE 7.05 Mechanismus Open Access DOI ↗
  10. #10
    Alaa Joied Hamad, Sura Hamid Kathim, Lubna Ghalib et al. (2026) · Indonesian Journal of Chemistry
    Warum es wichtig ist: Aktuell (2026) · open access
    SCORE 7.05 Mechanismus Open Access DOI ↗
  11. #11
    et al. (2026) · Microorganisms
    Warum es wichtig ist: Aktuell (2026) · open access
    SCORE 6.25 Mechanismus Open Access DOI ↗ PubMed ↗
  12. #12
    Muthuamirthambal Selvaraj, Binduja Panja, Rejila J et al. (2025) · arXiv (2509.08305v1)
    Warum es wichtig ist: Aktuell (2025) · open access
    SCORE 6.25 Mechanismus Open Access
  13. #13
    Robinson, Jim, Dr., Woodruff, D. P., Bradley, M. K. (Matthew K.) (2013) · American Chemical Society
    Warum es wichtig ist: Open access
    SCORE 5.86 Mechanismus Zitierungen: 7 Open Access DOI ↗
  14. #14
    Andrea Hartwig (2025) · MAK Collection for Occupational Health and Safety
    Warum es wichtig ist: Aktuell (2025)
    SCORE 4.9 Pharmakologie Zitierungen: 1 DOI ↗ PubMed ↗
  15. #15
    Shi Y; Zhang K (2022) · Molecules (Basel, Switzerland)
    Warum es wichtig ist: Pflichtzitat (Kanon)
    SCORE 4.4 Analytik MUST-CITE DOI ↗
  16. #16
    B. Brinkmann, R. Bartsch, S. Michaelsen et al. (2025) · MAK Collection for Occupational Health and Safety
    Warum es wichtig ist: Aktuell (2025)
    SCORE 4 Mechanismus DOI ↗ PubMed ↗
  17. #17
    B. Brinkmann, R. Bartsch, S. Michaelsen et al. (2025) · MAK Collection for Occupational Health and Safety
    Warum es wichtig ist: Aktuell (2025)
    SCORE 4 Mechanismus DOI ↗ PubMed ↗
  18. #18
    NIOSH skin notation (SK) profile : Aniline [CAS No. 62-53-3]
    N. Hudson, G. S. Dotson (2015)
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 1.5 Mechanismus
  19. #19
    Aniline - ToxFAQs : CAS # 62-53-3 [Spanish]
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 0 Mechanismus
  20. #20
    Aniline - ToxFAQs : CAS # 62-53-3
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 0 Mechanismus
📈 HPLC-Gradient — Optimierer (LSS) VORLAGE

Gradient basierend auf PubChem XLogP3 + LSS (Snyder et al. 2010, Kap. 9).

  • Säule: C18
  • Puffer: phosphate
  • Fluss: 1 mL/min
  • logP: 0.9 (PubChem XLogP3)
  • Rampe: 12% → 95% B, 10 min
  • Gesamtanalysenzeit: 23 min
t (min) %A %B flow (mL/min) Kommentar
0 88 12 1 Start (Gleichgewicht)
2 88 12 1 Ende der Anfangshaltezeit
12 5 95 1 Ende der LSS-Rampe
17 5 95 1 Säulenspülung
18 88 12 1 Rückkehr zu init
23 88 12 1 Reäquilibrierung
📚 Wissenschaftliche Referenzen (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/62-53-3

🌈 Detektor + Wellenlänge (UV/Vis) 280 nm
VerbindungAniline
λmax280 nm
λmin254 nm
εmax (M⁻¹·cm⁻¹)1,430
Lösungsmittel (Referenz)methanol
Empfohlene λ280 nm
Empfohlener DetektorUV
AlternativenPDA/DAD, MS, FLD

Datenquelle: Pavia 2014, ch. 5

📚 Wissenschaftliche Referenzen (Chicago Author-Date) 37 refs · 3 baz

METODA Methoden-Bibliografie

  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 →
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 →
  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 →
  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 →

MOLEKUŁA Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: 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-Peaksymmetrie-Rechner (USP Tf / As)

Berechnen Sie den USP-Tailing-Faktor (T) und die Asymmetrie (As) aus den Peak-Halbwertsbreiten. Geben Sie a (linke Halbbreite) und b (rechte Halbbreite) an, gemessen bei 5% oder 10% der Peakhöhe.

📚 Referenzen (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 ↗]
📊 Rechner für Auflösung und Bodenzahl (Rs, N, H)

Berechnen Sie die Auflösung Rs, die theoretische Bodenzahl N und HETP (H) für ein Paar von HPLC-Peaks. Geben Sie die Retentionszeiten, Peakbreiten (bei 50% oder an der Basis) und die Säulenlänge an.

📚 Referenzen (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

🧪 Systemeignung — Live-Rechner (USP <621>)

Geben Sie Daten aus 5-6 Injektionen ein (Flächen, tR, Tailing, Böden) — der Rechner berechnet %RSD, Mittelwerte und prüft die Konformität mit USP <621>. Sie können CSV (kommagetrennt) einfügen oder einzelne Werte bearbeiten.

📚 Referenzen (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."

Inne produkty z tej kategorii

⚗️ 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.
    Haynes, William M., David R. Lide, and Thomas J. Bruno, 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.
  • Haynes, William M., David R. Lide, and Thomas J. Bruno, 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-Spektrenvorhersage (200-400 nm) λmax 280 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400280 nmA = ε·c·lA / Aₘₐₓ (%)
VerbindungAniline
λmax280 nm
λmin254 nm
εmax (M⁻¹·cm⁻¹)1,430
Lösungsmittel (Abfrage)water
Lösungsmittel (Referenz)methanol
Konzentration (M)1e-4
Schichtdicke (cm)1
FWHM der Kurve52 nm

Modell: Gauß-Kurve zentriert auf λmax mit Skalierung nach dem Beer-Lambert-Gesetz A = ε · c · l. Transmission T = 10^(-A) · 100%.

📚 Wissenschaftliche Referenzen (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]
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  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

☣️ Toxizität (LD50 / LC50) GHS Kat. 3 — MäßigMolGod_LD50_1
LD50
250 mg/kg
Gatunek / droga
Rat / doustnie
Klasyfikacja
Moderately toxic
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)

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

LD50/LC50-Daten dienen nur zur Orientierung; sie ersetzen weder das Sicherheitsdatenblatt (SDS) noch eine toxikologische Expertenbewertung. GHS-Einstufung für den oralen Weg (mg/kg bw) gemäß UN GHS, 10. Rev. 2023, Anhang 1 §3.1.1.

Bibliografie (Chicago)
  • Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  • 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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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 107 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 62-53-3 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  1. NIST. 2026. 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. (Accessed 2026-11-12.)
  2. AIST. 2026. 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/. (Accessed 2026-11-12.)
  3. PubChem. 2026. 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. (Accessed 2026-11-12.)
  4. ECHA. 2026. C&L Inventory and REACH Registration: CAS 62-53-3. Helsinki: European Chemicals Agency. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp. (Accessed 2026-11-12.)

📐 Standards / Richtlinien

  1. ICH. 2026. "ICH Harmonised Guideline: CAS 62-53-3." 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.

📖 Bücher

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

📘 Monografien

  1. IARC. 2026. 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/. (Accessed 2026-11-12.)

📄 Wissenschaftliche Artikel (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.

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  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.
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