tetrahydrofuraan — etiket CAS 109-99-9

tetrahydrofuraan

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CAS: 109-99-9 | IARC-bron

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MolGod_SDSCARD_1
REACH 2020/878
v3 · 31.07.2026
Category:
🧬 3D-molecuulvisualisator
Molecuul laden...
3D-model Tetrahydrofuran, CAS 109-99-9, molecuulformule C4H8O, molaire massa 72.11 g/mol
Chemisch overzicht: TetrahydrofuranMolGod_OVERVIEW_1
MolecuulformuleC4H8O
Molecuulmassa72.11 g/mol
Smeltpunt-108.4 °C
Kookpunt65.95 °C
Dichtheid0.8833 g/cm³
LogP (lipofiliteit)0.46
IUPAC-naamoxolane
SMILESC1CCOC1
InChIKeyWYURNTSHIVDZCO-UHFFFAOYSA-N

Synoniemen: TETRAHYDROFURAN · Oxolane · 109-99-9 · Furanidine · Furan, tetrahydro-

Gegevensbronnen: PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
Laatst bijgewerkt: 2026-11-10

WETENSCHAPPELIJK ONDERZOEK

[1]EuropePMC2026
Toward Deep Dehydration of Tetrahydrofuran: Preparation and Application of a Microporous/Mesoporous Composite Adsorbent.
Yu, J; Qu, A; Ju, Z; Liu, N. 2026. "Toward Deep Dehydration of Tetrahydrofuran: Preparation and Application of a Microporous/Mesoporous Composite Adsorbent." Langmuir : the ACS journal of surfaces and
Ga naar het volledige onderzoek ↗
[2]EuropePMC2026
Access to Regiodefined Tetrahydrofuran-3-one-Derived C-2 Silyl Enol Ethers from α-Triisopropylsilyl-α-diazoketones: The TIPS Trick.
Boullier, C; Gavelle, S; Lhoste, J; Henrion, S. 2026. "Access to Regiodefined Tetrahydrofuran-3-one-Derived C-2 Silyl Enol Ethers from α-Triisopropylsilyl-α-diazoketones: The TIPS Trick." Organic lett
Ga naar het volledige onderzoek ↗
[3]EuropePMC2026
Skeletal editing of tetrahydrofurans to pyrrolidines through O-to-N single atom swap.
Geng, S; Wang, T; Kong, Q; Ouyang, D. 2026. "Skeletal editing of tetrahydrofurans to pyrrolidines through O-to-N single atom swap." Nature communications. https://doi.org/10.1038/s41467-026-71886-y.
Ga naar het volledige onderzoek ↗
[4]EuropePMC2026
Redox Potentials for Hydrogen Species in Acetonitrile and Tetrahydrofuran.
Duda, DP; Sprouse, S; Hu, Y; Wiedner, ES. 2026. "Redox Potentials for Hydrogen Species in Acetonitrile and Tetrahydrofuran." The journal of physical chemistry. A. https://doi.org/10.1021/acs.jpca.6c00
Ga naar het volledige onderzoek ↗
[5]EuropePMC2026
Liquid-Phase Synthesis of Lithium Argyrodite Sulfide Electrolytes Using Tetrahydrofuran and Water.
Hashii, T; Tanigaki, H; Furukawa, T; Kowada, H. 2026. "Liquid-Phase Synthesis of Lithium Argyrodite Sulfide Electrolytes Using Tetrahydrofuran and Water." Langmuir : the ACS journal of surfaces and co
Ga naar het volledige onderzoek ↗
[6]EuropePMC2026
Effects of Pore Structure on Methane Adsorption and Diffusion Properties in Varying-Rank Coals Modified by Tetrahydrofuran.
Han, F; Zheng, C; Xue, S; Li, X. 2026. "Effects of Pore Structure on Methane Adsorption and Diffusion Properties in Varying-Rank Coals Modified by Tetrahydrofuran." Langmuir : the ACS journal of surfa
Ga naar het volledige onderzoek ↗
[7]EuropePMC2026
Bisaspochalasin F: a tetrahydrofuran ring-fused cytochalasan homodimer from an endophytic <i>Aspergillus flavipes</i> as a Ca<sub>v</sub>3.2 inhibitor.
Wang, L; Liu, R; Yu, Z; Hou, CJ. 2026. "Bisaspochalasin F: a tetrahydrofuran ring-fused cytochalasan homodimer from an endophytic <i>Aspergillus flavipes</i> as a Ca<sub>v</sub&gt
Ga naar het volledige onderzoek ↗
[8]EuropePMC2026
Effects of Isopropyl Alcohol, Tetrahydrofuran, Pyridine, and Acetonitrile on Surface Roughness, Surface Morphology, and Shear Bond Strength Between…
Thongsawas, N; Katheng, A; Kengtanyakich, S; Lekatana, H. 2026. "Effects of Isopropyl Alcohol, Tetrahydrofuran, Pyridine, and Acetonitrile on Surface Roughness, Surface Morphology, and Shear Bond Stre
Ga naar het volledige onderzoek ↗
📚 Wetenschappelijke referenties (Chicago Author-Date) 9 refs · 2 baz

MOLEKUŁA Bibliografie per CAS (live uit 13+ databases)

Bronnen: db:europepmc (9)

  1. db:europepmc Wang, C; Rishi, K; Ku, BK; Kulkarni, P. 2026. "Compatibility of engineered stone materials with tetrahydrofuran processing for crystalline silica analysis by XRD." Annals of work exposures and health. https://doi.org/10.1093/annweh/wxaf052. →
  2. db:europepmc Yu, J; Qu, A; Ju, Z; Liu, N. 2026. "Toward Deep Dehydration of Tetrahydrofuran: Preparation and Application of a Microporous/Mesoporous Composite Adsorbent." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c01103. →
  3. db:europepmc Boullier, C; Gavelle, S; Lhoste, J; Henrion, S. 2026. "Access to Regiodefined Tetrahydrofuran-3-one-Derived C-2 Silyl Enol Ethers from α-Triisopropylsilyl-α-diazoketones: The TIPS Trick." Organic letters. https://doi.org/10.1021/acs.orglett.6c00147. →
  4. db:europepmc Geng, S; Wang, T; Kong, Q; Ouyang, D. 2026. "Skeletal editing of tetrahydrofurans to pyrrolidines through O-to-N single atom swap." Nature communications. https://doi.org/10.1038/s41467-026-71886-y. →
  5. db:europepmc Duda, DP; Sprouse, S; Hu, Y; Wiedner, ES. 2026. "Redox Potentials for Hydrogen Species in Acetonitrile and Tetrahydrofuran." The journal of physical chemistry. A. https://doi.org/10.1021/acs.jpca.6c00629. →
  6. db:europepmc Hashii, T; Tanigaki, H; Furukawa, T; Kowada, H. 2026. "Liquid-Phase Synthesis of Lithium Argyrodite Sulfide Electrolytes Using Tetrahydrofuran and Water." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.5c06765. →
  7. db:europepmc Han, F; Zheng, C; Xue, S; Li, X. 2026. "Effects of Pore Structure on Methane Adsorption and Diffusion Properties in Varying-Rank Coals Modified by Tetrahydrofuran." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c00630. →
  8. db:europepmc Wang, L; Liu, R; Yu, Z; Hou, CJ. 2026. "Bisaspochalasin F: a tetrahydrofuran ring-fused cytochalasan homodimer from an endophytic <i>Aspergillus flavipes</i> as a Ca<sub>v</sub>3.2 inhibitor." Organic & biomolecular chemistry. https://doi.org/10.1039/d6ob00028b. →
  9. db:europepmc Thongsawas, N; Katheng, A; Kengtanyakich, S; Lekatana, H. 2026. "Effects of Isopropyl Alcohol, Tetrahydrofuran, Pyridine, and Acetonitrile on Surface Roughness, Surface Morphology, and Shear Bond Strength Between Composite Resin and Different Provisional Restorative Materials." Dentistry journal. https://doi.org/10.3390/dj14050309. →
📊 Fysisch-chemische eigenschappen

Snel overzicht

Formule: C4H8O
MW: 72.11 g/mol
CAS: 109-99-9
Uiterlijk: Colorless, mobile liquid
Geur: Ether-like odor
Geur: Ether-like odor

Gedetailleerde eigenschappen

Eigenschap Waarde Eenheid Condities Bron
Dichtheid (ρ) 0.8833 g/cm³ 20 °C (68 °F) Reid, Prausnitz, Poling 4th ed. (1987)
Smeltpunt (mp) -108.40 °C (-163.1 °F) 1 atm Reid, Prausnitz, Poling 4th ed. (1987)
Kookpunt (bp) 65.95 °C (150.7 °F) 1 atm Reid, Prausnitz, Poling 4th ed. (1987)
Vlampunt -14.00 °C (6.8 °F) closed cup Reid, Prausnitz, Poling 4th ed. (1987)
Dampdruk 162.000 mmHg 25 °C (77 °F) Reid, Prausnitz, Poling 4th ed. (1987)
Wateroplosbaarheid miscible g/L 20 °C (68 °F) Reid, Prausnitz, Poling 4th ed. (1987)
Viscositeit (η) 0.456 cP 25 °C (77 °F) Reid, Prausnitz, Poling 4th ed. (1987)
Brekingsindex (nD) 1.4070 20 °C (68 °F), D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 Geavanceerde eigenschappen
Oppervlaktespanning 26.400 mN/m 20°C
Diëlektrische constante (ε) 7.520 25°C
Warmtecapaciteit (Cp) 1.766 J/(g·K) 25°C

Chemische identificatoren

SMILES: C1CCOC1

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

Laatst bijgewerkt: 2026-06-09

Regelgevingsstatus van de stof
Deze stof is onderworpen aan reglementaire vereisten: beheer van gevaarlijke afvalstoffen (BDO-register); transport van gevaarlijke goederen (ADR/RID/IMDG). Details in de sectie "Regelgevingsstatus (REACH/ECHA/CLP)" en op de SDS. Regelgevingsinformatie — beperkt de aankoop in deze winkel niet.
🧮 StoichiometrierekenmachineMolGod_STOICH_1
🔍 Externe identificatorenMolGod_EXTID_1
11 van 16 ID-systemen69%
DatabaseIdentificatorActies
CAS Registry Number109-99-9Openen →
PubChem CID8028Openen →
InChIKeyWYURNTSHIVDZCO-UHFFFAOYSA-NOpenen →
InChIInChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
SMILESC1CCOC1
EC Number203-726-8Openen →
HMDBHMDB0000246Openen →
ChemSpider7737Openen →
UNII (FDA)3N8FZZ6PY4Openen →
NSC Number (NCI)57858Openen →
WikiData QIDQ278332Openen →

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

📡 Spectroscopie — CAS 109-99-9MolGod_SPECHUB_MAIN
📊 Spectra (NMR, IR, MS, UV-Vis) (1)

Beschikbare spectrumtypen: IR

IR-spectrum (KBr, 4000-400 cm⁻¹)

440 datapunten · Bron: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
📋 Piektoewijzingstabel (peak assignment)
Type Positie Intensiteit Toewijzing
IR 450 253 —
IR 452 76 —
IR 454 48 —
IR 456 76 —
IR 458 56 —
IR 490 89 —
IR 492 9 —
IR 494 33 —
IR 496 133 —
IR 498 55 —
IR 530 32 —
IR 532 111 —
IR 534 39 —
IR 536 93 —
IR 538 94 —
IR 570 44 —
IR 572 72 —
IR 574 64 —
IR 576 39 —
IR 578 62 —
🎓 Gids voor spectruminterpretatie (voor studenten)
Hoe lees je een IR-spectrum
  • 3200-3600 cm⁻¹ — O-H-rekvibratie (brede piek = waterstofbrug)
  • 2850-3000 cm⁻¹ — C-H-rekvibratie (sp³)
  • 1650-1750 cm⁻¹ — C=O-rekvibratie (ketonen, aldehyden, esters)
  • 1400-1600 cm⁻¹ — trillingen van de aromatische ring
  • 1000-1300 cm⁻¹ — C-O-rekvibratie (ethers, alcoholen)
  • Geen absorptie = geen functionele groep → vergelijk met een referentie

Bronnen: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

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

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

  1. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  2. Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
  3. Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
  4. Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
  5. Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
  6. McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
  7. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
📐 Fysisch-chemische eigenschappen (database) 22 velden MolGod-score: Primair
Eigenschap Waarde Eenheid Conditions Source
Smeltpunt -108.40 [4][6][11] °C 1 atm Reid, Prausnitz, Poling 4th ed. (1987)
Kookpunt 65.95 [4][6][11] °C 760 mmHg Reid, Prausnitz, Poling 4th ed. (1987)
Wateroplosbaarheid miscible [4] g/L 20°C Reid, Prausnitz, Poling 4th ed. (1987)
Dichtheid (ρ) 0.8833 [4] g/cm³ 20°C Reid, Prausnitz, Poling 4th ed. (1987)
Brekingsindex (n_D) 1.4070 [4] — 20°C, sodium D Reid, Prausnitz, Poling 4th ed. (1987)
Viscositeit (η) 0.456 [4] cP 25°C Reid, Prausnitz, Poling 4th ed. (1987)
Dampdruk 162.000 [4] mmHg 25°C Reid, Prausnitz, Poling 4th ed. (1987)
Vlampunt -14.00 [4] °C closed cup Reid, Prausnitz, Poling 4th ed. (1987)
Zelfontbrandingstemperatuur 321.00 [4] °C in air Reid, Prausnitz, Poling 4th ed. (1987)
logP (octanol/water) 0.460 [4][8][9] — 25°C Reid, Prausnitz, Poling 4th ed. (1987)
logD (pH 7) 0.460 [4][8][9] — pH 7.4 Reid, Prausnitz, Poling 4th ed. (1987)
Diëlektrische constante (ε) 7.520 [4] — 25°C Reid, Prausnitz, Poling 4th ed. (1987)
Oppervlaktespanning 26.400 [4] mN/m 20°C Reid, Prausnitz, Poling 4th ed. (1987)
Soortelijke warmte (cp) 1.766 [4] J/(g·K) 25°C Reid, Prausnitz, Poling 4th ed. (1987)
Thermische geleidbaarheid (k) 0.1200 [4] W/(m·K) 25°C Reid, Prausnitz, Poling 4th ed. (1987)
Dipoolmoment (μ) 1.630 [4] D gas phase Reid, Prausnitz, Poling 4th ed. (1987)
ΔH verdamping 31.990 [4] kJ/mol NBP Reid, Prausnitz, Poling 4th ed. (1987)
ΔH smelten 8.540 [4] kJ/mol at mp Reid, Prausnitz, Poling 4th ed. (1987)
Kritische temperatuur (Tc) 267.00 [4] °C critical point Reid, Prausnitz, Poling 4th ed. (1987)
Kritische druk (Pc) 51.900 [4] bar critical point Reid, Prausnitz, Poling 4th ed. (1987)
Acentrische factor (ω) 0.2250 [4] — Pitzer Reid, Prausnitz, Poling 4th ed. (1987)
Oplosbaarheid in ethanol miscible [4] g/L 25°C Reid, Prausnitz, Poling 4th ed. (1987)
📚 Wetenschappelijke referenties (Chicago Author-Date) (12 bronnen)
  1. Haynes, William M., ed. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press/Taylor & Francis. ISBN 978-1-032-55554-4. ↗
  2. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  3. Yaws, Carl L. 2014. The Yaws Handbook of Physical Properties for Hydrocarbons and Chemicals. 2nd ed. Oxford: Gulf Professional Publishing.
  4. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
  5. Marrero, J., and R. Gani. 2001. "Group-Contribution Based Estimation of Pure Component Properties." Fluid Phase Equilibria 183–184: 183–208. ↗
  6. Joback, K. G., and R. C. Reid. 1987. "Estimation of Pure-Component Properties from Group-Contributions." Chemical Engineering Communications 57 (1–6): 233–243. ↗
  7. Sangster, J. 1997. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry. Chichester: Wiley. ISBN 978-0-471-97397-3.
  8. Mannhold, Raimund, and Han van de Waterbeemd. 2001. "Substructure and Whole Molecule Approaches for Calculating Log P." Journal of Computer-Aided Molecular Design 15 (4): 337–354. ↗
  9. Perrin, Ditlev D., Boyd Dempsey, and E. P. Serjeant. 1981. pKa Prediction for Organic Acids and Bases. London: Chapman and Hall. ISBN 0-412-21090-5.
  10. Constantinou, Leonidas, and Rafiqul Gani. 1994. "New Group Contribution Method for Estimating Properties of Pure Compounds." AIChE Journal 40 (10): 1697–1710. ↗
  11. Ertl, Peter, Bernhard Rohde, and Paul Selzer. 2000. "Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties." Journal of Medicinal Chemistry 43 (20): 3714–3717. ↗
🔄 Omrekenaar voor concentratie-eenheden LIVE MolGod_UNITCONV_1

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

MW: 72.11 g/mol · IUPAC Gold Book ↗

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

Berekeningen volgens: IUPAC Gold Book ↗, Merck ↗

Compatibiliteit met oplosmiddelenMolGod_SOLV_1

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

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

Gegevensbronnen voor logP/oplosbaarheid: logP: 0.50

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

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

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

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

🛡️ Veiligheid — CAS 109-99-9MolGod_SAFEHUB_MAIN
Mededeling over gegevensbeperkingen. De veiligheidsinformatie op deze pagina is uitsluitend ter informatie en vervangt geen volledig veiligheidsinformatieblad (SDS). Raadpleeg vóór gebruik van het product het actuele veiligheidsinformatieblad van de fabrikant en de GHS/CLP-richtlijnen. De CLP-indeling geldt voor de zuivere bulkstof, niet voor commerciële formuleringen.

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

⚠️ Gevaar (Danger)
GHS02 — Ontvlambaar
GHS02 Ontvlambaar
GHS07 — Irriterend / schadelijk
GHS07 Irriterend / schadelijk
GHS08 — Gezondheidsgevaar
GHS08 Gezondheidsgevaar

🚨 Gevarenaanduidingen (H)

  • H225 — Licht ontvlambare vloeistof en damp.
  • H351 — Verdacht van het veroorzaken van kanker.
  • H335 — Kan irritatie van de luchtwegen veroorzaken.
  • H319 — Veroorzaakt ernstige oogirritatie.
  • EUH019

🛡 Voorzorgsmaatregelen (P)

  • P203 — Vóór gebruik alle veiligheidsinstructies raadplegen, lezen en opvolgen.
  • P264 — Na het werken met dit product … grondig wassen.
  • P210 — Verwijderd houden van warmte, hete oppervlakken, vonken, open vuur en andere ontstekingsbronnen. Niet roken.

✓ Geharmoniseerde indeling overeenkomstig bijlage VI bij de CLP-verordening (EG) 1272/2008 (officiële, bindende indeling). Indexnummer: 603-025-00-0.

Referentie (Chicago): European Chemicals Agency. "tetrahydrofuran, Index No. 603-025-00-0." 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 — Groep 2B: mogelijk kankerverwekkend voor de mens. (Onafhankelijke beoordeling van het bewijs voor kankerverwekkendheid door IARC/WHO — vult de bovenstaande CLP-indeling aan.)
Referentie (Chicago): IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 109-99-9. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/. (Accessed 2026-11-12.)
Indeling uit de lokale MOL-GOD-lijst (snapshot) — niet geverifieerd tegen de actuele IARC-lijst. Verifiëren

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

📚 Geconsolideerde wetenschappelijke referenties — Chicago Author-Date 10 bronnen

Referenties verzameld uit alle tabbladen van de Safety Hub. CAS: 109-99-9 · PubChem ↗

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

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

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

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

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

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

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

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

Stap 1: Kies een buffersysteem

📜 Receptgeschiedenis (laatste 10)
🚚 Transportclassificatie (ADR / IATA / IMDG) UN2056
UN-nummer
UN2056
TETRAHYDROFURAN
Flammable Peroxide former

🛣️ ADR Wegvervoer

Klasse:
3
Verpakkingsgroep:
II
Vervoersnaam:
TETRAHYDROFURAN
Tunnelcode:
(D/E)
Limited Quantity (L):
1

✈️ IATA Luchtvervoer

Klasse:
3
Verpakkingsinstructies:
353 / 364
Max hoeveelheid (PAX):
5 L
Max hoeveelheid (CAO):
60 L

🚢 IMDG Zeevervoer

Klasse:
3
EmS Code:
F-E, S-D

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

🔬 HPLC/GC-methoden (1 metoda)
📄
Comprehensive SPME-GC-MS Analysis of VOC Profiles Obtained Following High-Temperature Heating of Pork Back Fat with Varying Boar Taint Intensities
GC-MSFoods202193% ✓CC-BYResearch method (specificity, robustness)
Kolom: C18, 150 x 3.0 mm, 0.45 μm
Fase: mobile phase are prepared as follows: (A) H3PO4/deionized water (1:1000 v/v)
Detectie: UV 285 nm
Debiet: 0.50 mL/min
Temp.: 20.0 °C
Inj.: 500 μL
Gradient: profile runs as presented in Table 1
Burgeon C, Markey A, Debliquy M, Lahem D, Rodriguez J, Ly A, et al. Comprehensive SPME-GC-MS Analysis of VOC Profiles Obtained Following High-Temperature Heating of Pork Back Fat with Varying Boar Taint Intensities. Foods. 2021;10:1311. doi:10.3390/foods10061311
🔗 DOI🏠 PMC📚 PubMed📄 PDF
Boar taint detection is a major concern for the pork industry. Currently, this taint is mainly detected through a sensory evaluation. However, little is known about the entire volatile organic compounds (VOCs) profile perceived by the assessor. Additionally, many research groups are working on the development of new rapid and reliable detection methods, which include the VOCs sensor-based methods. The latter are susceptible to sensor poisoning by interfering molecules produced during high-temperature heating of fat. Analyzing the VOC profiles obtained by solid phase microextraction gas chromatography–mass spectrometry (SPME-GC-MS) after incubation at 150 and 180 °C helps in the comprehension of the environment in which boar taint is perceived. Many similarities were observed between these temperatures; both profiles were rich in carboxylic acids and aldehydes. Through a principal component analysis (PCA) and analyses of variance (ANOVAs), differences were highlighted. Aldehydes such as (E,E)-nona-2,4-dienal exhibited higher concentrations at 150 °C, while heating at 180 °C resulted in significantly higher concentrations in fatty acids, several amide derivatives, and squalene. These differences stress the need for standardized parameters for sensory evaluation. Lastly, skatole and androstenone, the main compounds involved in boar taint, were perceived in the headspace at these temperatures but remained low (below 1 ppm). Higher temperature should be investigated to increase headspace concentrations provided that rigorous analyses of total VOC profiles are performed.
back fatboar taintentire male pigGC-MSlipid oxidationmeat qualitypork meatSPME
📈 Methodevalidatie (ICH Q2)

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

Parameters volgens: ICH Q2(R2) ↗

🔧 Probleemoplossing HPLC/GC
Brede pieken / tailing
Oorzaken: Versleten kolom, verkeerde pH van de mobiele fase, kolomoverbelasting, dood volume
Oplossing: Vervang de kolom, controleer de buffer-pH (±0.2), verlaag het injectievolume, controleer de verbindingen
Basislijndrift
Oorzaken: Verontreinigde mobiele fase, gradiëntproblemen, onstabiele temperatuur
Oplossing: Ontgas de fase, filtreer 0.22 µm, stabiliseer de kolomtemperatuur, spoel het systeem
Geen piek
Oorzaken: Verkeerde golflengte, stof elueert niet, thermische ontleding, verkeerde fase
Oplossing: Controleer λmax, verleng de gradiënt, verlaag de temperatuur, wijzig de mobiele fase
Spookpieken (ghost peaks)
Oorzaken: Systeemverontreiniging, carry-over, verontreinigde vials
Oplossing: Reinig het systeem (MeOH/H₂O), gebruik nieuwe vials, injecteer een blanco
Lage terugvinding
Oorzaken: Adsorptie aan de wanden, onvoldoende extractie, ontleding
Oplossing: Voeg IS toe, silaniseer glaswerk, optimaliseer de extractie, controleer de stabiliteit

Bronnen: Snyder, Kirkland & Dolan ↗, Waters ↗

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

3 metrics need experimental data

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

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

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

· ⚠ Regelgevende waarschuwingen SVHC/REACH ↑

🔧 HPLC-troubleshooting — beslissingsboom 6 veelvoorkomende problemen

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

Verbrede pieken (broad peaks) medium

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

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

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

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

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

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

Symptoom: De verwachte analytpiek verschijnt niet op het chromatogram

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

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

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

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

🔍 Diagnostische boom:
  1. 1. Test: blanco injectie (zuiver monsteroplosmiddel)
    → JA: Er verschijnt een spookpiek → contaminatie van het systeem of de eluenten
    → NEE: Verschijnt alleen bij het monster → matrix
  2. 2. Groeit de spookpiek met de gradiënt (elueert bij hoog %B)?
    → JA: Ja → overladen kolom of sterk vastgehouden uit een vorige run
    → NEE: Onafhankelijk van de gradiënt → autosampler carryover
  3. 3. Increase carryover wash (between injections)
    → JA: Helpt → carryover was de oorzaak. Sterker wasprotocol.
    → NEE: Continue
  4. 4. Injectie van zuiver water — is er een piek?
    → JA: Ja → contaminatie van de waterbron (organische stoffen uit het DI-systeem)
    → NEE: Continue
⚠️ Typische oorzaken:
  • Carryover in de autosampler-naald/loop
  • Contaminatie van het eluens (zelfs HPLC-grade)
  • Sterk vastgehouden componenten uit vorige runs
  • Plastic in de vials (ftalaten, PEG uit de doppen)
  • DI-water onvoldoende gezuiverd
✓ Oplossingen:
  • ✓ Versterk het wasprotocol: 100% B → 100% A → 50:50 (3 cycli)
  • ✓ Sterke was: 100% DMSO of 100% MeOH vóór de kalibratie
  • ✓ Filtreer de eluenten door 0.22 µm PTFE bij twijfel
  • ✓ Gebruik amberkleurig glas + doppen met Teflon-coating voor monsters
  • ✓ Periodieke gradiëntramp naar 100% B gedurende 10 min (clean-out)
📚 Wetenschappelijke referenties (Chicago Author-Date) — klik om uit te klappen
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. John Wiley & Sons. Chapter 17 (Troubleshooting) pp. 559-616. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗]
  2. Dolan, John W.. 2014. LC Troubleshooting (monthly column 1989-2024). LCGC North America. [link ↗] — John Dolan 35-letnia seria miesięcznych artykułów problemowych
  3. Kromidas, Stavros. 2017. HPLC Made to Measure: A Practical Handbook for Optimization. 2nd ed. Wiley-VCH. ISBN 978-3-527-31377-1. — Praktyczny przewodnik problem-solving dla labs analitycznych
  4. Dolan, John W.. 2013. When to Modify Method Conditions. 192-199. [link ↗] — Decision flow for changing flow rate / temperature / %B vs swapping columns.
  5. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗] — Chapter 9 covers troubleshooting modern UHPLC systems (sub-2 µm particles).
  6. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. 5th ed. Wiley. ISBN 978-0-470-68218-0. — Solid step-by-step problem isolation chapter (eluents, columns, instruments).
  7. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. Practical HPLC Method Development. 2nd ed. Wiley. ISBN 978-0-471-00703-6. — Method-development companion volume with troubleshooting cross-refs.
  8. Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗] — Theoretical basis for diagnosing efficiency losses (mass-transfer, eddy diffusion).
  9. Heyden, Yvan Vander, et al.. 2009. Robustness of pharmaceutical liquid chromatographic methods. 2120-2129. https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗] — How to diagnose method failures vs. system failures (Plackett-Burman).
  10. Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5. — Historical context for ghost-peak phenomenology (silica chemistry).
  11. Stoll, Dwight R., and Peter W. Carr. 2017. Two-Dimensional Liquid Chromatography: A State of the Art Tutorial. 519-531. https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations. 1167-1182. https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. Probabilistic approach to peak deconvolution in chromatography. 8525-8531. https://doi.org/10.1021/ac101742z [link ↗]
🧪 Oplosbaarheid en compatibiliteit met oplosmiddelen MolGod_SOLUB_1
Molecuul
Tetrahydrofuran
Formule
C4H8O
logP
0.50
Massa (g/mol)
72.11
Polariteit
Matig

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

Oplosmiddel Compat. Ra Visueel GC-MS HPLC Toepassingen Referenties
Water (H₂O)− Slecht35.9
✗ NieA (aqueous) (RP)
buffercelkweekanalytischextractie (hydrofiel)
Ethanol (EtOH)− Slecht12.0
✗ NieA/B modifier (RP/NP)
extractiespectroscopie (UV-Vis)syntheseHPLC-modifier
Methanol (MeOH)− Slecht16.1
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone+ Goed5.5
✗ NieB modifier (NP)
GC headspacekristallisatieontvettingsynthese
Acetonitrile (ACN)− Slecht12.8
✗ NieB (RP) (RP)
HPLC-eluens (gouden standaard)LC-MS (wolny cut-off UV 190 nm)peptideanalyse
DMSO− Slecht11.4
✗ NieN/A (N/A)
NMR (d6-DMSO)celbiologie (cryopreservatie)medicijnafgiftesynthese
THF+ Goed0.0
✗ NieB (NP) (NP)
GPC/SEC (polymeeranalyse)Grignard-syntheseorganometaalverbindingen
DCM (CH₂Cl₂)+ Goed3.4
✓ TakB (NP) (NP)
extractieNP-HPLCGC-MSkristallisatie (antisolvent)
Chloroform (CHCl₃)+ Goed4.0
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipide-extractie (Folch-methode)NP-TLC
Hexane~ Gem.10.5
✓ TakA (NP) (NP)
NP-HPLColie-extractie (lipiden)GC-MSTLC (NP)
Toluene~ Gem.7.8
✓ TakB (NP) (NP)
NMR (d8-toluene)syntheseDean-Stark azeotrope droging
📚 Wetenschappelijke referenties voor oplosmiddelen (Chicago Author-Date) — klik om uit te vouwen

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

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

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

📚 Technische FAQ — Tetrahydrofuran (5) MolGod_TECHFAQ_1
❓ Jak przygotować roztwór standardowy THF o stężeniu 0.1 M?
Aby przygotować roztwór standardowy tetrahydrofuranu (THF) o stężeniu 0.1 M, należy obliczyć masę substancji potrzebną do rozpuszczenia w określonej objętości rozpuszczalnika. Masa molowa THF wynosi 72.11 g/mol. Dla roztworu 0.1 M w 1 litrze (1000 ml) potrzeba: masa = stężenie × objętość × masa molowa = 0.1 mol/L × 1 L × 72.11 g/mol = 7.211 g THF. Rozpuszczalnik należy odważyć dokładnie i rozpuścić w odpowiednim rozpuszczalniku, np. etanolu lub heksanie, a następnie uzupełnić do 1 litra.
Nuttig?
❓ Jak przechowywać THF, aby zachować jego stabilność?
THF należy przechowywać w szczelnie zamkniętych butelkach z ciemnego szkła lub tworzywa sztucznego odpornego na rozpuszczalniki organiczne. Optymalna temperatura przechowywania to 15-25°C, z dala od bezpośredniego światła słonecznego i źródeł ciepła. Wilgotność względna powietrza powinna być niska, aby uniknąć absorpcji wody przez THF. Butelki należy przechowywać pionowo, aby zminimalizować kontakt z powietrzem.
Nuttig?
❓ Jaka metoda analityczna jest odpowiednia do analizy czystości THF?
Do analizy czystości THF można zastosować chromatografię gazową (GC) lub wysokosprawną chromatografię cieczową (HPLC). Ze względu na niską masę molową (72.11 g/mol) i polarny charakter (logP nieznany, ale THF jest rozpuszczalnikiem aprotycznym), GC jest często preferowana. Kolumna kapilarna z fazą stacjonarną o odpowiedniej polarności pozwoli na rozdzielenie ewentualnych zanieczyszczeń. Alternatywnie, HPLC z odpowiednim detektorem (np. UV) może być użyteczna, jeśli THF jest mieszaniną z innymi związkami o podobnej polarności.
Nuttig?
❓ Jakie są potencjalne niezgodności chemiczne THF z innymi substancjami?
THF może reagować z silnymi utleniaczami (np. nadmanganianem potasu) lub związkami zawierającymi metale przejściowe, które mogą katalizować jego rozkład. Ponadto, THF może tworzyć niepożądane mieszaniny azeotropowe z niektórymi rozpuszczalnikami, np. etanolem. Należy unikać kontaktu THF z silnymi kwasami lub zasadami, które mogą prowadzić do niekontrolowanych reakcji. Przed użyciem w reakcjach należy sprawdzić zgodność z innymi składnikami.
Nuttig?
❓ W jakich praktycznych zastosowaniach laboratoryjnych wykorzystuje się THF?
THF jest powszechnie stosowany jako rozpuszczalnik w syntezie organicznej, np. do rozpuszczania estrów, ketonów i soli metali przejściowych. Jest również używany jako medium reakcyjne w reakcjach polimeryzacji, np. w produkcji poliuretanów. THF jest także stosowany do ekstrakcji związków organicznych oraz jako rozpuszczalnik w chromatografii preparatywnej. Jego niska temperatura wrzenia (66.2°C) i dobra rozpuszczalność dla wielu związków organicznych czynią go wszechstronnym odczynnikiem laboratoryjnym.
Nuttig?
🧮 Laboratoriumcalculators (8) MolGod_LABCALC_1
Verdunning (C₁V₁=C₂V₂)
Molariteit (M=n/V)
pH-buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Mol
Concentratie % → M
ppm → mg/L
Temperatuur C↔F↔K

Geverifieerde formules: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopische spectradatabases MolGod_SPECDB_3
📋 Generator van laboratoriumprotocollen MolGod_PROTOCOL_1

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

🏷️ Etikettengenerator (QR) MolGod_LABEL_1
Tetrahydrofuraan• TETRAHYDROFURAN / Oxolane• CAS: 109-99-9• Formule: C4H8O• Massa: 72.11 g/molGEVAARGHS-GEVARENAANDUIDINGEN:H225: Licht ontvlambare vloeistof en damp.H351: Verdacht van het veroorzaken van kanker.H335: Kan irritatie van de luchtwegen veroorzaken.H319: Veroorzaakt ernstige oogirritatie.DH ScientificScience first. Commerce as consequence.Batchnr.: Nettogewicht: Prod.:
ADMET — farmacologisch profiel
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🧪 Assistent voor bereiding van oplossingen (Smart Prep) MolGod_PREP_2

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📚 Overzicht van de wetenschappelijke literatuur — CAS 109-99-9MolGod_LITHUB_MAIN
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🏆 CAS 109-99-9 — multi-criteria ranking (W12): 30% citaties · 20% recentheid · 20% onderwerp · 15% historisch · 15% open access.
  1. #1
    Joshua J. W. Roan; Zohaib Siddiqi; Brooks A. Abel (2026) · Journal of the American Chemical Society
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 9.66 Mechanisme Citaties: 3 Open Access DOI ↗ PubMed ↗
  2. #2
    et al. (2025) · International Journal of Molecular Sciences
    Waarom het belangrijk is: Recent (2025) · open access
    SCORE 8.58 Mechanisme Citaties: 5 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2026) · Materials
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 7.85 Industrie Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2025) · ACS Omega
    Waarom het belangrijk is: Recent (2025) · open access
    SCORE 7.85 Mechanisme Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2025) · Angewandte Chemie International Edition
    Waarom het belangrijk is: Recent (2025)
    SCORE 7.3 Mechanisme Citaties: 1 DOI ↗ PubMed ↗
  6. #6
    et al. (2026) · Angewandte Chemie International Edition
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 7.05 Mechanisme Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2026) · ACS Omega
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 7.05 Mechanisme Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · The Journal of Chemical Physics
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 7.05 Mechanisme Open Access DOI ↗ PubMed ↗
  9. #9
    Yiou Mei; Yunfei Du (2025) · ChemMedChem
    Waarom het belangrijk is: Recent (2025)
    SCORE 6.5 Mechanisme Citaties: 1 DOI ↗ PubMed ↗
  10. #10
    Hartwig, Andrea; https://orcid.org/, Arand, Michael; https://orcid.org/, MAK Commission (2024) · German Medical Science
    Waarom het belangrijk is: Recent (2024) · open access
    SCORE 6.25 Mechanisme Open Access DOI ↗
  11. #11
    Fernández-Peña L, Díez-Poza C, González-Andrés P et al. (2022) · Marine drugs
    Waarom het belangrijk is: Overzichtsartikel · open access
    SCORE 5.85 Overzicht Open Access DOI ↗ PubMed ↗
  12. #12
    Fowles J; Boatman R; Bootman J et al. (2013) · Critical reviews in toxicology
    Waarom het belangrijk is: Verplicht citaat (canon) · overzichtsartikel
    SCORE 5.74 Overzicht MUST-CITE Citaties: 40 DOI ↗
  13. #13
    et al. (2026) · Journal of Chromatography A
    Waarom het belangrijk is: Recent (2026)
    SCORE 5.6 Analytiek DOI ↗ PubMed ↗
  14. #14
    J. Derouault, P. Granger, M. T. Forel (1977) · Inorganic Chemistry
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 5.24 Analytiek Citaties: 55 DOI ↗
  15. #15
    et al. (2025) · Microchimica Acta
    Waarom het belangrijk is: Recent (2025)
    SCORE 4.9 Mechanisme Citaties: 1 DOI ↗ PubMed ↗
  16. #16
    et al. (2025) · Organic Letters
    Waarom het belangrijk is: Recent (2025)
    SCORE 4.8 Mechanisme DOI ↗ PubMed ↗
  17. #17
    Shin-Jowl Tan, Ward T. Robinson, Kanki Komiyama et al. (2011) · Tetrahedron
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 4.54 Mechanisme Citaties: 25 DOI ↗
  18. #18
    Hongjun Yang, Shuanshi Fan, Xuemei Lang et al. (2011) · Journal of Chemical & Engineering Data
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 4.27 Mechanisme Citaties: 20 DOI ↗
  19. #19
    et al. (2026) · The Journal of Chemical Physics
    Waarom het belangrijk is: Recent (2026)
    SCORE 4 Mechanisme DOI ↗ PubMed ↗
  20. #20
    et al. (2025) · Chemical Communications
    Waarom het belangrijk is: Recent (2025)
    SCORE 4 Mechanisme DOI ↗ PubMed ↗
📈 HPLC-gradiënt — optimalisator (LSS) SJABLOON

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

  • Kolom: C18
  • Buffer: phosphate
  • Debiet: 1 mL/min
  • logP: 0.5 (PubChem XLogP3)
  • Ramp: 9% → 95% B, 10 min
  • Totale analysetijd: 23 min
t (min) %A %B flow (mL/min) Opmerking
0 91 9 1 start (evenwicht)
2 91 9 1 einde van de initiële hold
12 5 95 1 einde van de LSS-ramp
17 5 95 1 kolomspoeling
18 91 9 1 terug naar init
23 91 9 1 her-equilibratie
📚 Wetenschappelijke referenties (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  14. Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. [DOI ↗]

REST: /wp-json/molgod/v1/hplc/gradient/109-99-9

🌈 Detector + golflengte (UV/Vis) 220 nm
VerbindingTetrahydrofuran (UV cutoff)
λmax220 nm
λmin—
εmax (M⁻¹·cm⁻¹)—
Oplosmiddel (referentie)self
Voorgestelde λ220 nm
Aanbevolen detectorELSD
AlternatievenRID, MS, CAD

Gegevensbron: Sadek 2002 HPLC Solvent Guide (UV cutoff)

⚠ Compatibiliteit met mobiele fase

  • warning λ=220 nm nabij cutoff Tetrahydrofuran (THF) (220 nm) — mogelijk basislijnruis en drift, gebruik reagentia van hogere zuiverheid.
  • warning λ=220 nm nabij cutoff Diethyl ether (218 nm) — mogelijk basislijnruis en drift, gebruik reagentia van hogere zuiverheid.
  • critical λ=220 nm < UV-cutoff Dichloromethane (232 nm) — oplosmiddel absorbeert, meting niet mogelijk.
  • critical λ=220 nm < UV-cutoff Acetic acid (1%) (230 nm) — oplosmiddel absorbeert, meting niet mogelijk.
📚 Wetenschappelijke referenties (Chicago Author-Date) 26 refs · 2 baz

METODA Methodebibliografie

  1. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning. ISBN 978-1-305-57721-3.
  2. Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer. ISBN 978-3-642-77479-9. →
  3. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." 2nd ed. Wiley-Interscience. ISBN 978-0-471-41138-4.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. →
  5. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. →
  6. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  7. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
  8. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 →
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. ISBN 978-0-471-68162-4. →
  10. Kim, Sunghwan, et al.. 2023. "PubChem 2023 update." Nucleic Acids Research 51: D1373-D1380 →
  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 per CAS (live uit 13+ databases)

Bronnen: db:europepmc (9)

  1. db:europepmc Wang, C; Rishi, K; Ku, BK; Kulkarni, P. 2026. "Compatibility of engineered stone materials with tetrahydrofuran processing for crystalline silica analysis by XRD." Annals of work exposures and health. https://doi.org/10.1093/annweh/wxaf052. →
  2. db:europepmc Yu, J; Qu, A; Ju, Z; Liu, N. 2026. "Toward Deep Dehydration of Tetrahydrofuran: Preparation and Application of a Microporous/Mesoporous Composite Adsorbent." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c01103. →
  3. db:europepmc Boullier, C; Gavelle, S; Lhoste, J; Henrion, S. 2026. "Access to Regiodefined Tetrahydrofuran-3-one-Derived C-2 Silyl Enol Ethers from α-Triisopropylsilyl-α-diazoketones: The TIPS Trick." Organic letters. https://doi.org/10.1021/acs.orglett.6c00147. →
  4. db:europepmc Geng, S; Wang, T; Kong, Q; Ouyang, D. 2026. "Skeletal editing of tetrahydrofurans to pyrrolidines through O-to-N single atom swap." Nature communications. https://doi.org/10.1038/s41467-026-71886-y. →
  5. db:europepmc Duda, DP; Sprouse, S; Hu, Y; Wiedner, ES. 2026. "Redox Potentials for Hydrogen Species in Acetonitrile and Tetrahydrofuran." The journal of physical chemistry. A. https://doi.org/10.1021/acs.jpca.6c00629. →
  6. db:europepmc Hashii, T; Tanigaki, H; Furukawa, T; Kowada, H. 2026. "Liquid-Phase Synthesis of Lithium Argyrodite Sulfide Electrolytes Using Tetrahydrofuran and Water." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.5c06765. →
  7. db:europepmc Han, F; Zheng, C; Xue, S; Li, X. 2026. "Effects of Pore Structure on Methane Adsorption and Diffusion Properties in Varying-Rank Coals Modified by Tetrahydrofuran." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c00630. →
  8. db:europepmc Wang, L; Liu, R; Yu, Z; Hou, CJ. 2026. "Bisaspochalasin F: a tetrahydrofuran ring-fused cytochalasan homodimer from an endophytic <i>Aspergillus flavipes</i> as a Ca<sub>v</sub>3.2 inhibitor." Organic & biomolecular chemistry. https://doi.org/10.1039/d6ob00028b. →
  9. db:europepmc Thongsawas, N; Katheng, A; Kengtanyakich, S; Lekatana, H. 2026. "Effects of Isopropyl Alcohol, Tetrahydrofuran, Pyridine, and Acetonitrile on Surface Roughness, Surface Morphology, and Shear Bond Strength Between Composite Resin and Different Provisional Restorative Materials." Dentistry journal. https://doi.org/10.3390/dj14050309. →

REST: /wp-json/molgod/v1/hplc/detector/109-99-9

📐 HPLC-pieksymmetriecalculator (USP Tf / As)

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

📚 Referenties (Chicago Author-Date)
  1. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. [link ↗] — Defines USP Tailing Factor T = (a+b)/(2a) measured at 5% peak height.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Tailing factor is a system suitability parameter (Section 6).
  3. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Original asymmetry factor As = b/a at 10% height (Foley & Dorsey 1983).
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2.4 — peak shape diagnostics and remedies.
  5. Dolan, John W.. 2003. "Peak tailing and resolution." LCGC North America 21: 610-614 [link ↗] — How tailing factor degrades effective resolution.
  6. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗] — Modern numerical deconvolution for asymmetric peaks.
  7. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH. — Practical Tf and As thresholds for routine QC.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." Wiley. https://doi.org/10.1002/9781119313793 [link ↗]
  9. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." Wiley.
  10. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." Journal of Chromatography B 877: 2120-2129 https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗]
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182 https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]
📊 Calculator voor resolutie en schotelgetal (Rs, N, H)

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

📚 Referenties (Chicago Author-Date)
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2 covers resolution, plate count and HETP fundamentals (Snyder et al. 2010).
  2. USP General Chapter <621>. 2024. "Chromatography." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines Rs >= 1.5 acceptance criterion and N calculation methods.
  3. Dolan, John W.. 2003. "How much resolution is enough?." LCGC North America 21: 350-353 [link ↗] — Practical guidance on Rs targets for routine method development.
  4. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289 https://doi.org/10.1016/0009-2509(56)80003-1 [link ↗] — Origin of N = 5.54·(tr/w0.5)² half-height plate count formulation.
  5. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker. ISBN 978-0-8247-1357-7. — Resolution equation Rs = (1/4)·√N·(α-1)/α·k/(1+k) (master equation).
  6. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Skewed-peak corrections to apparent N.
  7. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364 https://doi.org/10.1093/chromsci/15.9.352 [link ↗]
  8. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗]
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182 https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]

Related products

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

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

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

Inne produkty z tej kategorii

📈 UV-VIS-spectrumvoorspeller (200-400 nm) λmax 220 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400220 nmA = ε·c·lA / Aₘₐₓ (%)
VerbindingTetrahydrofuran (UV cutoff)
λmax220 nm
λmin—
εmax (M⁻¹·cm⁻¹)—
Oplosmiddel (query)water
Oplosmiddel (referentie)self
Concentratie (M)1e-4
Weglengte (cm)1
FWHM van de curve30 nm

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

📚 Wetenschappelijke referenties (Chicago Author-Date)
  1. Wang, C; Rishi, K; Ku, BK; Kulkarni, P. 2026. "Compatibility of engineered stone materials with tetrahydrofuran processing for crystalline silica analysis by XRD." Annals of work exposures and health. https://doi.org/10.1093/annweh/wxaf052. [DOI]
  2. Yu, J; Qu, A; Ju, Z; Liu, N. 2026. "Toward Deep Dehydration of Tetrahydrofuran: Preparation and Application of a Microporous/Mesoporous Composite Adsorbent." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c01103. [DOI]
  3. Boullier, C; Gavelle, S; Lhoste, J; Henrion, S. 2026. "Access to Regiodefined Tetrahydrofuran-3-one-Derived C-2 Silyl Enol Ethers from α-Triisopropylsilyl-α-diazoketones: The TIPS Trick." Organic letters. https://doi.org/10.1021/acs.orglett.6c00147. [DOI]
  4. Geng, S; Wang, T; Kong, Q; Ouyang, D. 2026. "Skeletal editing of tetrahydrofurans to pyrrolidines through O-to-N single atom swap." Nature communications. https://doi.org/10.1038/s41467-026-71886-y. [DOI]
  5. Duda, DP; Sprouse, S; Hu, Y; Wiedner, ES. 2026. "Redox Potentials for Hydrogen Species in Acetonitrile and Tetrahydrofuran." The journal of physical chemistry. A. https://doi.org/10.1021/acs.jpca.6c00629. [DOI]
  6. Hashii, T; Tanigaki, H; Furukawa, T; Kowada, H. 2026. "Liquid-Phase Synthesis of Lithium Argyrodite Sulfide Electrolytes Using Tetrahydrofuran and Water." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.5c06765. [DOI]
  7. Han, F; Zheng, C; Xue, S; Li, X. 2026. "Effects of Pore Structure on Methane Adsorption and Diffusion Properties in Varying-Rank Coals Modified by Tetrahydrofuran." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c00630. [DOI]
  8. Wang, L; Liu, R; Yu, Z; Hou, CJ. 2026. "Bisaspochalasin F: a tetrahydrofuran ring-fused cytochalasan homodimer from an endophytic <i>Aspergillus flavipes</i> as a Ca<sub>v</sub>3.2 inhibitor." Organic & biomolecular chemistry. https://doi.org/10.1039/d6ob00028b. [DOI]
  9. Thongsawas, N; Katheng, A; Kengtanyakich, S; Lekatana, H. 2026. "Effects of Isopropyl Alcohol, Tetrahydrofuran, Pyridine, and Acetonitrile on Surface Roughness, Surface Morphology, and Shear Bond Strength Between Composite Resin and Different Provisional Restorative Materials." Dentistry journal. https://doi.org/10.3390/dj14050309. [DOI]
  10. 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]
  11. 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]
  12. 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.
  13. 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.
  14. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  15. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  16. 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.
  17. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
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🔍 Bevestiging door onafhankelijke bronnen SINGLE λmax = 225 nm (1 bronnen, ±5 nm)
  • 🗃️ database Kim, Sunghwan, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. https://doi.org/10.1093/nar/gkac956. UV spectrum data for CAS 109-99-9 sourced from Hazardous Substances Data Bank (HSDB). PubChem CID: 8028. Accessed 2026. λ=225 nm
  • 🔬 peer-reviewed Silvestre, Marialice P.C., Dauphin, Chantal, Hamon, Michel. 1993. "Application of UV absorbance and second-derivative spectrophotometry for analysing casein hydrolysates." Analytica Chimica Acta 282 (3): 603-612. https://doi.org/10.1016/0003-2670(93)80125-5. [DOI]
  • 📚 textbook Anonymous. 1989. "Some Applications of Uv and Vis Spectrophotometry." Studies in Analytical Chemistry: 260-303. https://doi.org/10.1016/b978-0-444-98882-9.50012-8. [DOI]
  • 📚 textbook Anonymous. 1989. "Basis of Spectrophotometry in the Uv and Vis Regions." Studies in Analytical Chemistry: 13-46. https://doi.org/10.1016/b978-0-444-98882-9.50005-0. [DOI]

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📚 REFERENTIES (Verzamelde bibliografie, Chicago Author-Date) 108 items

Alle wetenschappelijke bronnen die in de accordeons hierboven voor CAS 109-99-9 worden geciteerd.Formaat: Chicago Manual of Style 17e ed., Author-Date-systeem.

🗄️ Wetenschappelijke databanken

  1. NIST. 2026. NIST Chemistry WebBook: CAS 109-99-9. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=109-99-9. (Accessed 2026-11-12.)
  2. AIST. 2026. Spectral Database for Organic Compounds (SDBS): CAS 109-99-9. 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 109-99-9. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=109-99-9. (Accessed 2026-11-12.)
  4. ECHA. 2026. C&L Inventory and REACH Registration: CAS 109-99-9. Helsinki: European Chemicals Agency. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp. (Accessed 2026-11-12.)

📐 Standaarden / Richtlijnen

  1. ICH. 2026. "ICH Harmonised Guideline: CAS 109-99-9." Geneva: International Council for Harmonisation. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf. (Accessed 2026-11-12.)
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Boeken

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

📘 Monografieën

  1. IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 109-99-9. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/. (Accessed 2026-11-12.)

📄 Wetenschappelijke artikelen (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

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