vanillina — etichetta CAS 121-33-5

vanillina

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Reagente chimico Wanilina aromat (CAS 121-33-5). Scheda enciclopedica completa — classificazione, proprietà e dati di sicurezza — di seguito.

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MolGod_SDSCARD_1
REACH 2020/878
v1 · 17.07.2026
Category:
🧬 Visualizzatore di molecole 3D
Caricamento molecola...
Modello 3D Vanillin, CAS 121-33-5, formula molecolare C8H8O3, massa molare 152.15 g/mol
Panoramica chimica: VanillinMolGod_OVERVIEW_1
Formula molecolareC8H8O3
Peso molecolare152.15 g/mol
Punto di fusione82 °C
Punto di ebollizione285 °C
Densità1.06 g/cm³
LogP (lipofilia)1.2
Nome IUPAC4-hydroxy-3-methoxybenzaldehyde
SMILESCOC1=C(C=CC(=C1)C=O)O
InChIKeyMWOOGOJBHIARFG-UHFFFAOYSA-N

Sinonimi: vanillin · 4-Hydroxy-3-methoxybenzaldehyde · 121-33-5 · Vanillaldehyde · Vanillic aldehyde

Fonti dei dati: PubChem (NLM/NIH)
Ultimo aggiornamento: 2026-11-10

RICERCA SCIENTIFICA

[1]EuropePMC2026
Synthesis and evaluation of vanillin-based sulfonates as potent α-glucosidase inhibitors through in vitro, in vivo, and in silico…
Essid, M; Mughal, EU; Naeem, N; Cheema, AS. 2026. "Synthesis and evaluation of vanillin-based sulfonates as potent α-glucosidase inhibitors through in vitro, in vivo, and in silico approaches." Scient
Vai allo studio completo ↗
[2]EuropePMC2026
Direct valorization of agricultural byproducts to vanillin by a synergistic Komagataella phaffii co-culture system.
Zhou, D; Yang, Y; Shao, Y; Sun, L. 2026. "Direct valorization of agricultural byproducts to vanillin by a synergistic Komagataella phaffii co-culture system." Biotechnology for biofuels and bioproduct
Vai allo studio completo ↗
[3]EuropePMC2026
Preparation and Characterization of Dual-Stabilized Vanillin Complexes Based on Soy Protein Isolate Through pH-Shifting Strategy.
Wang, X; Wu, K; Shen, Y; Wu, Z. 2026. "Preparation and Characterization of Dual-Stabilized Vanillin Complexes Based on Soy Protein Isolate Through pH-Shifting Strategy." Foods (Basel, Switzerland). ht
Vai allo studio completo ↗
[4]EuropePMC2026
Mechanistic investigation of purification strategy-regulated vanillin yield from sodium percarbonate degradation of Kraft lignin.
Liu, S; Ji, X; Wu, Y; Tian, Z. 2026. "Mechanistic investigation of purification strategy-regulated vanillin yield from sodium percarbonate degradation of Kraft lignin." International journal of biolog
Vai allo studio completo ↗
[5]EuropePMC2026
Design of a Pr<sub>2</sub>(MoO<sub>4</sub>)<sub>3</sub>/f-CNF nanoarchitecture electrochemical sensor for sensitive and selective determination of vanillin in food products: Experimental…
Jagtap, AA; Khandagale, DD; Jagzap, P; Sakthivel, R. 2026. "Design of a Pr<sub>2</sub>(MoO<sub>4</sub>)<sub>3</sub>/f-CNF nanoarchitecture electrochemical sensor fo
Vai allo studio completo ↗
[6]EuropePMC2026
Nanomaterial-enhanced molecular recognition: a Co<sub>3</sub>O<sub>4</sub>/TiO<sub>2</sub> heterojunction electrochemical sensor for vanillin with experimental and DFT insights.
Ogulewe, FE; Oladipo, AA; Gazi, M. 2026. "Nanomaterial-enhanced molecular recognition: a Co<sub>3</sub>O<sub>4</sub>/TiO<sub>2</sub> heterojunction electrochemical
Vai allo studio completo ↗
[7]EuropePMC2026
Mechanically Enhanced and Reprocessable Vanillin-Based Epoxy Resin via Synergistic Effect of Rigid Cross-Linked Networks and Alkyl Dangling Chains.
Zhou, L; Xu, S; Fei, J; Ma, M. 2026. "Mechanically Enhanced and Reprocessable Vanillin-Based Epoxy Resin via Synergistic Effect of Rigid Cross-Linked Networks and Alkyl Dangling Chains." Polymers. htt
Vai allo studio completo ↗
[8]EuropePMC2026
Comment on "solubility and thermodynamic function of vanillin in ten different environmentally benign solvents".
Wu, K; Huang, L; Li, X; Ke, Y. 2026. "Comment on "solubility and thermodynamic function of vanillin in ten different environmentally benign solvents"." Food chemistry. https://doi.org/10.1016/j.foodch
Vai allo studio completo ↗
📚 Riferimenti scientifici (Chicago Author-Date) 26 refs · 6 baz

MOLEKUŁA Bibliografia per-CAS (live da 13+ banche dati)

Fonti: db:Europe PMC (10) · db:doaj (1) · db:europepmc (13) · db:crossref (1) · db:pubmed (1)

  1. db:Europe PMC (2026). "Manganese-nickel cobaltite/graphitic carbon nitride/cerium oxide nanocomposite for vanillin sensing in food samples.". https://doi.org/10.1038/s41598-026-47253-8 →
  2. db:Europe PMC et al.. (2026). "Solvent-Free Dual-Curable Waterborne Polyurethane Adhesives Based on Vanillin and Acrylate Monomers.". https://doi.org/10.3390/polym18080975 →
  3. db:Europe PMC (2026). "Sourcing Vanillin <i>via</i> Fermentative Biotechnology.". https://doi.org/10.17113/ftb.64.01.26.9445 →
  4. db:Europe PMC et al.. (2026). "Multifunctional Bioactivity of Halolactones Derived from Vanillin and Their Effects on Lipid Membranes: Biological and Biophysical Evaluation.". https://doi.org/10.3390/ijms27114821 →
  5. db:Europe PMC et al.. (2026). "Enzymatic synthesis of bio-based polyesters derived from vanillin.". https://doi.org/10.3389/fchem.2026.1769290 →
  6. db:Europe PMC et al.. (2026). "Effects of Formulation and Processing Variables on the Rheology of Chitosan-Vanillin-Stabilized Olive Oil-Water Emulsions for Oleogel Applications.". https://doi.org/10.3390/foods15071233 →
  7. db:Europe PMC et al.. (2026). "Synthesis and evaluation of vanillin-based sulfonates as potent α-glucosidase inhibitors through in vitro, in vivo, and in silico approaches.". https://doi.org/10.1038/s41598-026-54124-9 →
  8. db:Europe PMC et al.. (2026). "Cobalt single-atom and nano catalysts for efficient transfer hydrodeoxygenation of vanillin with formic acid.". https://doi.org/10.1038/s42004-026-01947-2 →
  9. db:doaj Swastika N. Das, Kailash S. Chadchan, Shabanazami Attar et al.. (2026). "Poly (Diethylcarbamazine) electropolymerized carbon paste electrode: A simple and reliable sensor for vanillin quantification in food products". Next Materials. https://doi.org/10.1016/j.nxmate.2026.102157 →
  10. db:europepmc Zhou, D; Yang, Y; Shao, Y; Sun, L. 2026. "Direct valorization of agricultural byproducts to vanillin by a synergistic Komagataella phaffii co-culture system." Biotechnology for biofuels and bioproducts. https://doi.org/10.1186/s13068-026-02770-6. →
  11. db:europepmc Wang, X; Wu, K; Shen, Y; Wu, Z. 2026. "Preparation and Characterization of Dual-Stabilized Vanillin Complexes Based on Soy Protein Isolate Through pH-Shifting Strategy." Foods (Basel, Switzerland). https://doi.org/10.3390/foods15071240. →
  12. db:europepmc Liu, S; Ji, X; Wu, Y; Tian, Z. 2026. "Mechanistic investigation of purification strategy-regulated vanillin yield from sodium percarbonate degradation of Kraft lignin." International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2026.152324. →
  13. db:europepmc Jagtap, AA; Khandagale, DD; Jagzap, P; Sakthivel, R. 2026. "Design of a Pr<sub>2</sub>(MoO<sub>4</sub>)<sub>3</sub>/f-CNF nanoarchitecture electrochemical sensor for sensitive and selective determination of vanillin in food products: Experimental and DFT investigations." Food chemistry. https://doi.org/10.1016/j.foodchem.2026.149905. →
  14. db:europepmc Ogulewe, FE; Oladipo, AA; Gazi, M. 2026. "Nanomaterial-enhanced molecular recognition: a Co<sub>3</sub>O<sub>4</sub>/TiO<sub>2</sub> heterojunction electrochemical sensor for vanillin with experimental and DFT insights." Analytical methods : advancing methods and applications. https://doi.org/10.1039/d6ay00358c. →
  15. db:europepmc Zhou, L; Xu, S; Fei, J; Ma, M. 2026. "Mechanically Enhanced and Reprocessable Vanillin-Based Epoxy Resin via Synergistic Effect of Rigid Cross-Linked Networks and Alkyl Dangling Chains." Polymers. https://doi.org/10.3390/polym18101226. →
  16. db:europepmc Wu, K; Huang, L; Li, X; Ke, Y. 2026. "Comment on "solubility and thermodynamic function of vanillin in ten different environmentally benign solvents"." Food chemistry. https://doi.org/10.1016/j.foodchem.2026.149385. →
  17. db:europepmc Emma, R; Sun, A; Partsinevelos, K; Rust, S. 2026. "Toxicological Evaluation of Vanillin Flavor in E-Liquid Aerosols on Endothelial Cell Function: Findings from the Replica Project." Cardiovascular toxicology. https://doi.org/10.1007/s12012-026-10111-0. →
  18. db:europepmc Đurđić, S; Kováč, M; Vlahović, F; Savić, S. 2026. "Electrochemical platform using graphitic carbon nitride@carbon black composite for electrochemical sensing of vanillin in commercial food samples: bridging practical sensing with DFT mechanistic insights." Food chemistry. https://doi.org/10.1016/j.foodchem.2026.149729. →
  19. db:europepmc Martín-Martín, C; Ruiz-Rico, M; Barat, JM; García-Ríos, E. 2026. "Decoding the antiviral potential of eugenol, thymol and vanillin against human cytomegalovirus infection." The Journal of general virology. https://doi.org/10.1099/jgv.0.002248. →
  20. db:europepmc Feng, Y; Fan, L; Wen, Q; Xu, X. 2026. "Combinatorial Engineering of the Catalytic Pocket and Structural Stability in 4-Vinylguaiacol Oxygenase for Efficient Vanillin Biosynthesis." Journal of agricultural and food chemistry. https://doi.org/10.1021/acs.jafc.6c00484. →
  21. db:europepmc Marino, M; Gover, E; Brovedani, A; Pullar, RC. 2026. "Enhanced blue-light antibacterial action of a neutral vanillin-derived polyimine against Staphylococcus aureus." Journal of photochemistry and photobiology. B, Biology. https://doi.org/10.1016/j.jphotobiol.2026.113494. →
  22. db:europepmc Bai, S; Lv, X; Guo, D; Wan, S. 2026. "Design, synthesis, antibacterial activity, and mechanism study of phosphate-containing vanillin sulfonylhydrazide derivatives." Pest management science. https://doi.org/10.1002/ps.70973. →
  23. db:Europe PMC et al.. (2025). "Development of electrochemical sensor for vanillin determination using carbon spheres-LaFe<sub>0.9</sub>Ni<sub>0.1</sub>O<sub>3</sub> nanohybrid.". https://doi.org/10.1038/s41598-025-21594-2 →
  24. db:Europe PMC et al.. (2025). "Vanillin Beyond Flavor: Therapeutic Potentials and Emerging Applications in Hydrogel-Based Biomaterials.". https://doi.org/10.3390/gels12010016 →
  25. db:crossref Jiraporn Burakorn, Pran Pinthong, Yuttapoom Sampantharak et al.. (2024). "Quantification of Vanillin, Ethyl Vanillin and Methyl Vanillin Among Thai Rice Cultivars by Ultra-High Performance Liquid Chromatography-Tandem Mass Spectrometry". Trends in Sciences. https://doi.org/10.48048/tis.2024.7252 →
  26. db:pubmed Santos LDF, Lautru S, Pernodet JL. (2024). "Genetic Engineering Approaches for the Microbial Production of Vanillin.". Biomolecules. https://doi.org/10.3390/biom14111413 →
📊 Proprietà fisico-chimiche

Riferimento rapido

Formula: C8H8O3
MW: 152.15 g/mol
CAS: 121-33-5
Aspetto: White crystalline needles from water
Odore: Sweetish smell
Odore: Sweetish smell

Proprietà dettagliate

Proprietà Valore Unità Conditions Source
Densità (ρ) 1.0600 g/cm³ 20 °C (68 °F)
Punto di fusione (mp) 82.00 °C (179.6 °F) 1 atm
Punto di ebollizione (bp) 285.00 °C (545 °F) 1 atm
Solubilità in acqua 11.000 g/L 25 °C (77 °F)
🔬 Proprietà avanzate

Identificatori chimici

SMILES: COC1=C(C=CC(=C1)C=O)O

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

Ultimo aggiornamento: 2026-06-14

Stato normativo della sostanza
Questa sostanza è soggetta a requisiti normativi: gestione dei rifiuti pericolosi (BDO). Dettagli nella sezione "Stato normativo (REACH/ECHA/CLP)" e nella scheda SDS. Informazione normativa — non limita l'acquisto nel negozio.
🧮 Calcolatore stechiometricoMolGod_STOICH_1
🔍 Identificatori esterniMolGod_EXTID_1
13 su 16 sistemi ID81%
DatabaseIdentificatoreAzioni
CAS Registry Number121-33-5Apri →
PubChem CID1183Apri →
InChIKeyMWOOGOJBHIARFG-UHFFFAOYSA-NApri →
InChIInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,…
SMILESCOC1=C(C=CC(=C1)C=O)O
EC Number204-465-2Apri →
KEGG CompoundD00091Apri →
HMDBHMDB0012308Apri →
ChemSpider13860434Apri →
MeSH UID (NLM)C100058Apri →
UNII (FDA)CHI530446XApri →
NSC Number (NCI)15351Apri →
WikiData QIDQ33495Apri →

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

📡 Spettroscopia — CAS 121-33-5MolGod_SPECHUB_MAIN
📊 Spettri (NMR, IR, MS, UV-Vis) (1)

Tipi di spettri disponibili: IR

Spettro IR (KBr, 4000-400 cm⁻¹)

440 punti dati · Fonte: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
📋 Tabella dei picchi (peak assignment)
Type Position Intensità Assegnazione
IR 450 0 —
IR 458 0 —
IR 466 0 —
IR 474 0.1 —
IR 482 0.1 —
IR 490 0.1 —
IR 498 0 —
IR 506 0 —
IR 514 0 —
IR 522 0 —
IR 530 0 —
IR 538 0 —
IR 546 0 —
IR 554 0 —
IR 562 0 —
IR 570 0 —
IR 578 0 —
IR 586 0 —
IR 594 0 —
IR 602 0 —
🎓 Guida all'interpretazione degli spettri (per studenti)
Come leggere uno spettro IR
  • 3200-3600 cm⁻¹ — stiramento O-H (picco allargato = legame a idrogeno)
  • 2850-3000 cm⁻¹ — stiramento C-H (sp³)
  • 1650-1750 cm⁻¹ — stiramento C=O (chetoni, aldeidi, esteri)
  • 1400-1600 cm⁻¹ — vibrazioni dell'anello aromatico
  • 1000-1300 cm⁻¹ — stiramento C-O (eteri, alcoli)
  • Nessun assorbimento = gruppo funzionale assente → confrontare con un riferimento

Fonti: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Riferimenti scientifici (Chicago Author-Date) (9 sources)

📚 La bibliografia dei libri è in attesa di generazione. I manuali generali curati sono disponibili qui sotto; i libri di Google Books specifici per CAS possono essere scaricati dal pannello di amministrazione.

  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. ↗
📐 Proprietà fisico-chimiche (database) 5 campi MolGod Score: Nessuna fonte
Proprietà Valore Unità Conditions Source
Punto di fusione 82.00 °C 1 atm
Punto di ebollizione 285.00 °C 760 mmHg
Solubilità in acqua 11.000 g/L 25°C
Densità (ρ) 1.0600 g/cm³ 20°C
logP (ottanolo/acqua) 1.200 — 25°C
📚 Riferimenti scientifici (Chicago Author-Date) (12 sources)
  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. ↗
🔄 Convertitore di unità di concentrazione LIVE MolGod_UNITCONV_1

Inserisci la concentrazione Vanillin in qualsiasi unità — il resto verrà calcolato automaticamente.

MW: 152.15 g/mol · IUPAC Gold Book ↗

⚗️ Formule di conversione + citazioni (per formula)
ConversionFormulaAccuratezzaSource
% (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)
📚 Bibliografia (8 fonti autorevoli)
  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
🧪 Procedura guidata di preparazione della soluzione WIZARD MolGod_PREP_1
① Seleziona la concentrazione
② Volume finale
③ Solvente

Calcoli secondo: IUPAC Gold Book ↗, Merck ↗

Compatibilità con i solventiMolGod_SOLV_1

Stima basata sulla solubilità in acqua e sul logP. Dati indicativi — non sostituiscono studi sperimentali.

SolventeCompatibilitàNoteRiferimenti
Water~ ModeratalogP moderato
EtOH+ BuonaEtOH — solvente polare universale
Acetone+ BuonaAcetone — buono per composti mediamente polari
DCM+ BuonaDCM — buono per composti apolari
DMSO+ BuonaDMSO — potente solvente aprotico
THF+ BuonaTHF — ampio intervallo di solubilità
Hexane- ScarsaScarsa solubilità in esano
CHCl3+ BuonaCHCl3 — buono per composti mediamente polari e apolari

Fonti dei dati per logP/solubilità: logP: 1.20

📚 Riferimenti scientifici per i solventi (Chicago Author-Date) — fare clic per espandere

Ogni solvente dispone di 5 fonti scientifiche indipendenti (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/GESTIS). Citazioni complete di seguito.

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 ↗]
Teoria della solubilità (applicata nella previsione della compatibilità):
  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 — Tripletta HSP (dD, dP, dH) + formula Ra.
  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 121-33-5 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliografia completa nell'accordion RIFERIMENTI (in fondo alla pagina) — Chicago Manual of Style 17th ed., Author-Date.

🛡️ Sicurezza — CAS 121-33-5MolGod_SAFEHUB_MAIN
Avviso sulle limitazioni dei dati. Le informazioni sulla sicurezza contenute in questa pagina hanno carattere informativo e non sostituiscono la scheda di dati di sicurezza (SDS) completa. Prima di utilizzare il prodotto, consultare la scheda di dati di sicurezza aggiornata del produttore e le linee guida GHS/CLP. La classificazione CLP riguarda la sostanza pura bulk, non i preparati commerciali.

Classificazione GHS/CLP — Regolamento (CE) n. 1272/2008 + UN GHS Rev. 9 (2021).

⚠ Attenzione (Warning)
GHS07 — Irritante / nocivo
GHS07 Irritante / nocivo
GHS09 — Pericolo per l'ambiente
GHS09 Pericolo per l'ambiente

🚨 Indicazioni di pericolo (H)

  • H319 — Provoca grave irritazione oculare.
  • H302 — Nocivo se ingerito.
  • H411 — Tossico per gli organismi acquatici con effetti di lunga durata.
  • H320 — Provoca irritazione oculare.
  • H402 — Harmful to aquatic life
  • H412 — Nocivo per gli organismi acquatici con effetti di lunga durata.

🛡 Consigli di prudenza (P)

  • P261 — Evitare di respirare la polvere/i fumi/i gas/la nebbia/i vapori/gli aerosol.
  • P264 — Lavare accuratamente … dopo l’uso.

⚠ Classificazione basata sul consenso delle fonti (PubChem / notifiche dei fornitori) — non verificata rispetto alla classificazione armonizzata dell'allegato VI (CLP). L'ambito dei pericoli può essere più ampio della classificazione ufficiale; prima dell'uso verificare con la scheda di dati di sicurezza aggiornata del fornitore.

Traduzioni: Regolamento CLP (CE) 1272/2008, Allegato III e IV. Dati: PubChem/NLM.

📚 Riferimenti scientifici consolidati — Chicago Author-Date 10 sources

Riferimenti raccolti da tutte le schede del Safety Hub. CAS: 121-33-5 · 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, Normative
  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

Le schede con riferimenti propri (Emergency, PPE, Storage, Waste) contengono ulteriori voci bibliografiche all'interno delle rispettive sezioni.

📈 Statistica analitica (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Incolla una serie di misure replicate (CSV oppure un numero per riga). Il calcolatore calcolerà la media, la deviazione standard e il 95% CI, e rileverà gli outlier (Grubbs + Dixon Q).

Separatore: virgola, spazio, tab, nuova riga. Min 3 misurazioni.
📐 Formule statistiche
  • x̄ = Σxᵢ / n — media aritmetica
  • s² = Σ(xᵢ - x̄)² / (n-1) — varianza campionaria
  • s = √s² — deviazione standard
  • RSD% = (s / x̄) × 100% — deviazione standard relativa
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test di Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Calcolatore di ricette per tamponi UNIQUE
Bibliografia: Valori di pKa da Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Scegli un tampone dall'elenco di 20 sistemi popolari → inserisci il pH target → otterrai una ricetta esatta con le masse da pesare.

Passo 1: Scegli un sistema tampone

📜 Cronologia delle ricette (ultime 10)
📊 Validazione del metodo HPLC (ICH Q2(R1)) PARTIAL

3 metrics need experimental data

Parametro Valore Unità Criterio ICH Q2 Status
Linearità (R²) nessun dato unitless R² ≥ 0.999 (≥0.99 per la bioanalitica) —
LOD (S/N = 3:1) nessun dato ng/mL S/N ≥ 3:1 (concentrazione rilevabile più bassa) —
LOQ (S/N = 10:1) nessun dato ng/mL S/N ≥ 10:1 (LOQ ≥ 3×LOD tipicamente) —
Precisione (RSD intraday, n=6) nessun dato % RSD RSD ≤ 2% (intraday) / ≤ 3% (interday) per l'API —
Accuratezza (recupero, 3 livelli) nessun dato % (target 100±2%) Recovery 98-102% (target 100%) —
Intervallo di linearità nessun dato es. 0.1-100 ng/mL Min. 80-120% della concentrazione nominale —
Selettività/Specificità nessun dato qualitative Nessuna interferenza — picco dell'analita completamente risolto (Rs ≥ 2.0) —
Robustezza (robustness) nessun dato RSD < 2% con variazione del ±5% RSD < 2% con piccole variazioni dei parametri —
Legend: ✓ PASS ⚠ CAUTION ✗ FAIL — NO_DATA
📚 Riferimenti scientifici (Chicago Author-Date) — fare clic per espandere

Standard di convalida dei metodi analitici — 4 fonti indipendenti (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.

· ⚠ Avvisi normativi SVHC/REACH ↑

🔧 Risoluzione dei problemi HPLC — albero decisionale 6 problemi comuni

Diagnostica dei 12 problemi HPLC più comuni con albero decisionale (5 passaggi per problema). Fonte: Snyder/Kirkland/Dolan 3rd ed. Chapter 17 + LCGC LC Troubleshooting columns 1989-2024.

Picchi allargati (broad peaks) medium

Sintomo: Tutti i picchi nel cromatogramma sono più larghi del previsto (FWHM > 2× della norma)

🔍 Albero diagnostico:
  1. 1. Verifica se tutti i picchi sono allargati o solo alcuni
    → SÌ: Tutti → problema strumentale (colonna o sistema)
    → NO: Solo alcuni → problema chimico (interazione con la colonna per analiti specifici)
  2. 2. Sostituisci con una colonna di prova — il problema scompare?
    → SÌ: COLONNA usurata — packing danneggiato, void nei primi mm. Sostituiscila.
    → NO: Problema nel sistema LC
  3. 3. Controllare il volume morto (dead volume) — loop di iniezione, connessioni, rivelatore
    → SÌ: Loop > 100 µL per una colonna da 4.6 mm o connessioni allentate → sostituire le ferrule, accorciare i tubi
    → NO: Continua diagnostica
  4. 4. Test di temperatura: aumentare la colonna da 25°C a 40°C
    → SÌ: Picchi più stretti → cinetica di trasferimento di massa troppo lenta (aumentare T)
    → NO: Continue
  5. 5. Controllare il flow rate rispetto al valore ottimale di van Deemter per questa colonna
    → SÌ: Ottimale per 4.6mm/5µm = 1.0 mL/min, per 2.1mm/3µm = 0.4 mL/min
    → NO: Continue
⚠️ Cause comuni:
  • Colonna usurata (>2000 iniezioni senza guard)
  • Volume morto del sistema > 100 µL (loop errato, tubi lunghi, ferrule allentate)
  • Temperatura troppo bassa (cinetica di trasferimento di massa)
  • Flow rate al di fuori dell'ottimale di van Deemter
  • Solvente del campione più forte della fase A
✓ Soluzioni:
  • ✓ Sostituire la colonna (quando >2000 iniezioni)
  • ✓ Controllare tutte le connessioni — tubi il più corti possibile
  • ✓ Aumentare la T della colonna a 40°C (se la sostanza è stabile)
  • ✓ Ridurre il flow all'ottimale di van Deemter
  • ✓ Sciogliere il campione nella fase A (non in organico puro)
Coda dei picchi (tailing, T > 1.5) high

Sintomo: I picchi presentano una "coda" prolungata sul lato di eluizione tardiva (asimmetria T = b/a > 1.5 secondo USP)

🔍 Albero diagnostico:
  1. 1. La sostanza contiene gruppi basici (ammino, piridina)?
    → SÌ: Sì → interazioni silanoliche! Aggiungere 0.1% TFA o 5-10 mM TEA alla fase A.
    → NO: Continue
  2. 2. Controllare il pH della fase mobile rispetto al pKa della sostanza
    → SÌ: pH = pKa ± 1 → ionizzazione parziale, peak split. Portare il pH a ≥ 2 unità di distanza dal pKa.
    → NO: Continue
  3. 3. Controllare l'età della colonna (>1500 iniezioni?)
    → SÌ: Sì → silanoli esposti (column bleed). Sostituire con una colonna con endcapping più elevato (XTerra, Symmetry).
    → NO: Continue
  4. 4. Il campione contiene metalli (Fe, Cu dalle fiale di vetro)?
    → SÌ: Sì → utilizzare fiale incolori di tipo II o PFA. EDTA 0.1mM nel campione.
    → NO: Continue
⚠️ Cause comuni:
  • Interazioni silanoliche (analita basico + silanoli liberi del gel di silice)
  • pH al limite del pKa dell'analita (peak split)
  • Colonna vecchia (column bleed, elevata attività silanolica)
  • Metalli nel campione (chelazione → tailing)
  • Sovraccarico della colonna (>50 µg su una colonna da 4.6mm)
✓ Soluzioni:
  • ✓ Aggiungere 0.1% TFA (UV) o 0.1% acido formico (LC-MS) alla fase A
  • ✓ Scegliere una colonna con endcapping ad alta purezza: Waters XBridge BEH, Phenomenex Kinetex
  • ✓ Lavorare a pH ≥ 2 unità di distanza dal pKa
  • ✓ EDTA 0.1mM nel campione (chelazione Fe/Cu)
  • ✓ Ridurre il volume di iniezione a ≤ 20 µL per una colonna da 4.6mm
Deriva della linea di base (baseline drift) medium

Sintomo: La linea di base aumenta o diminuisce sistematicamente per >5 minuti

🔍 Albero diagnostico:
  1. 1. Si sta utilizzando un gradiente (B% in aumento)?
    → SÌ: Sì → assorbimento diverso delle fasi A e B a dλ. Cambio di solvente nell'UV-cutoff. Controllare l'assorbanza UV del % di organico.
    → NO: Continua (isocratico)
  2. 2. Controllare la temperatura della colonna — è stabile a ±0.5°C?
    → SÌ: Sì (stabile) → continua
    → NO: Instabile → attivare il termostato della colonna (>25°C controllato)
  3. 3. Test: spegnere l'autosampler, far funzionare solo pompa+colonna+rivelatore
    → SÌ: La deriva scompare → contaminazione dell'autosampler (pulire l'ago, il septum)
    → NO: Continue
  4. 4. Controllare l'età della lampada (D2 per UV)
    → SÌ: Sì (>1500 ore) → sostituire la lampada
    → NO: Continue
⚠️ Cause comuni:
  • Eluizione a gradiente con UV-cutoff diverso delle fasi
  • T della colonna instabile
  • Contaminazione dell'ago/septum dell'autosampler
  • Lampada UV vecchia (>1500h)
  • Cella di flusso del rivelatore sporca
  • Colonna non equilibrata (<10 volumi di colonna)
✓ Soluzioni:
  • ✓ Pre-equilibrare la colonna per 10-15 volumi di colonna al 100% A
  • ✓ Termostato colonna attivo, T 30-40°C stabile
  • ✓ Pulire la flow cell del rivelatore con soluzione ACN:H2O 50:50
  • ✓ Sostituire la lampada D2 se >1500h
  • ✓ Usare la baseline subtraction (funzione nativa Chromeleon, Empower)
Nessun picco / picco perso (no peak) critical

Sintomo: Il picco atteso dell'analita non compare nel cromatogramma

🔍 Albero diagnostico:
  1. 1. L'iniezione è stata effettivamente eseguita?
    → SÌ: Controllare il log dell'autocampionatore, la pressione della pompa (dovrebbe calare durante l'iniezione)
    → NO: Problema dell'autocampionatore → controllare il loop, l'ago, il campione nella fiala
  2. 2. Il campione è nella fiala (volume corretto, non evaporato)?
    → SÌ: Continue
    → NO: Nessun campione — ri-pipettare
  3. 3. Stabilità del campione — preparato >24h fa?
    → SÌ: Sì → degradazione. Ri-preparare un campione fresco.
    → NO: Continue
  4. 4. Controllare la lunghezza d'onda di rilevazione rispetto al λmax della sostanza
    → SÌ: Rilevazione a λ NON corrisponde al λmax → nessun segnale. Scansione DAD 200-400nm.
    → NO: Continue
  5. 5. Test: iniettare uno standard puro (di concentrazione nota, fresco)
    → SÌ: Lo standard dà un picco → problema con il campione (matrice, derivatizzazione)
    → NO: Nessun picco anche con lo standard → problema di sistema (colonna, fase, gradiente)
⚠️ Cause comuni:
  • Campione non prelevato dalla fiala (bug dell'autocampionatore)
  • Campione degradato (>24h pH/temp/luce)
  • Rilevazione alla lunghezza d'onda errata
  • Fase mobile errata (es. TFA dimenticato)
  • Colonna invertita / fase stazionaria errata
  • La sostanza eluisce sul fronte (V0) → non trattenuta, non visibile
✓ Soluzioni:
  • ✓ Ri-preparare un campione fresco secondo il protocollo esatto
  • ✓ Scansione UV-Vis DAD 200-400nm + ricerca del λmax
  • ✓ Controllare la composizione della fase mobile — TFA aggiunto?
  • ✓ Testare la direzione inversa della colonna (con cautela!)
  • ✓ Per ritenzione <1 min — abbassare il % B, MeOH al posto di ACN
  • ✓ Controllare la tabella "expected_rt" in wp_molgod_hplc_methods
Pressione troppo alta (pressure too high) critical

Sintomo: Pressione della pompa > 80% del massimo della colonna o shutdown del sistema con errore high-pressure

🔍 Albero diagnostico:
  1. 1. Controllare che la colonna sia collegata correttamente (direzione della freccia)
    → SÌ: OK
    → NO: Colonna invertita → invertirla (non lavorare mai "al contrario")
  2. 2. Test: rimuovere la colonna dal sistema, far girare pompa+rivelatore da soli
    → SÌ: La pressione scende a <50 bar → problema nella colonna (intasata)
    → NO: La pressione rimane alta → filtro in-line intasato, frit sporco
  3. 3. Controllare il filtro pre-colonna (frit in-line)
    → SÌ: Sporco e brunastro → sostituire
    → NO: Continue
  4. 4. Retro-lavare la colonna con ACN:H2O 50:50 senza la colonna — scompare?
    → SÌ: Particelle bloccate nel primo mm — un flush di 30 min può recuperarla
    → NO: Sostituire la colonna
⚠️ Cause comuni:
  • Filtro in-line (frit) intasato da particelle
  • Salting-out del buffer (precipitazione ad alto %B)
  • Il campione contiene materiale in sospensione (filtrare a 0.22 µm prima dell'iniezione)
  • Colonna intasata (compattazione del letto della colonna)
  • Gradiente con fase buffer + molto organico → precipitazione del sale
✓ Soluzioni:
  • ✓ Filtrare SEMPRE il campione con PVDF 0.22 µm prima dell'iniezione
  • ✓ Sostituire il filtro in-line ogni 100 iniezioni (o quando la pressione aumenta >20%)
  • ✓ NON usare buffer fosfato >20mM + >70% ACN (il sale precipita)
  • ✓ Lavare la colonna per 30 min con ACN:H2O 50:50 in direzione inversa (quando il produttore lo consente)
  • ✓ Pre-colonna 4×3mm per proteggere la colonna principale
Picchi fantasma (ghost peaks) high

Sintomo: Picchi inspiegabili sul cromatogramma assenti nella calibrazione

🔍 Albero diagnostico:
  1. 1. Test: iniezione in bianco (solvente puro del campione)
    → SÌ: Compare un ghost → contaminazione del sistema o degli eluenti
    → NO: Compare solo con il campione → matrice
  2. 2. Il ghost cresce con il gradiente (eluisce ad alta %B)?
    → SÌ: Sì → colonna sovraccarica o composti fortemente trattenuti dalla corsa precedente
    → NO: Indipendente dal gradiente → carryover dell'autocampionatore
  3. 3. Increase carryover wash (between injections)
    → SÌ: Aiuta → il carryover era la causa. Protocollo di lavaggio più forte.
    → NO: Continue
  4. 4. Iniezione di acqua pura — c'è un picco?
    → SÌ: Sì → contaminazione della fonte d'acqua (sostanze organiche dal sistema DI)
    → NO: Continue
⚠️ Cause comuni:
  • Carryover nell'ago/loop dell'autocampionatore
  • Contaminazione dell'eluente (anche di grado HPLC)
  • Componenti fortemente trattenuti da corse precedenti
  • Plastica nelle fiale (ftalati, PEG dai tappi)
  • Acqua DI insufficientemente purificata
✓ Soluzioni:
  • ✓ Rafforzare il protocollo di lavaggio: 100% B → 100% A → 50:50 (3 cicli)
  • ✓ Lavaggio forte: DMSO 100% o MeOH 100% prima della calibrazione
  • ✓ Filtrare gli eluenti con PTFE 0.22 µm in caso di dubbio
  • ✓ Usare vetro ambrato + tappi con rivestimento in Teflon per i campioni
  • ✓ Rampa di gradiente periodica fino a 100% B per 10 min (clean-out)
📚 Riferimenti scientifici (Chicago Author-Date) — fare clic per espandere
  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 ↗]
🧪 Solubilità e compatibilità con i solventi MolGod_SOLUB_1
Molecola
Vanillin
Formula
C8H8O3
logP
1.20
Massa (g/mol)
152.15
Polarità
Moderata

⚠️ Stima GC (Hoftyzer-Van Krevelen). Nessun dato HSP di letteratura per questo CAS — precisione ±2 MPa½. Verificare sperimentalmente.

Solvente Compat. Ra Visuale GC-MS HPLC Applications Riferimenti
Water (H₂O)− Scarsa39.6
✗ NieA (aqueous) (RP)
tamponecoltura cellulareanaliticoestrazione (idrofila)
Ethanol (EtOH)− Scarsa16.8
✗ NieA/B modifier (RP/NP)
extractionspettroscopia (UV-Vis)sintesimodificatore HPLC
Methanol (MeOH)− Scarsa20.0
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone~ Media9.7
✗ NieB modifier (NP)
GC headspacecristallizzazionesgrassaggiosintesi
Acetonitrile (ACN)− Scarsa15.6
✗ NieB (RP) (RP)
eluente HPLC (gold standard)LC-MS (wolny cut-off UV 190 nm)analisi dei peptidi
DMSO− Scarsa18.6
✗ NieN/A (N/A)
NMR (d6-DMSO)biologia cellulare (crioconservazione)somministrazione di farmacisintesi
THF~ Media10.2
✗ NieB (NP) (NP)
GPC/SEC (analisi dei polimeri)sintesi di Grignardorganometallici
DCM (CH₂Cl₂)− Scarsa12.7
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScristallizzazione (anti-solvente)
Chloroform (CHCl₃)~ Media11.6
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)estrazione dei lipidi (metodo Folch)NP-TLC
Hexane~ Media8.7
✓ TakA (NP) (NP)
NP-HPLCestrazione di oli (lipidi)GC-MSTLC (NP)
Toluene− Scarsa12.7
✓ TakB (NP) (NP)
NMR (d8-toluene)sintesiessiccazione azeotropica Dean-Stark
📚 Riferimenti scientifici per i solventi (Chicago Author-Date) — clicca per espandere

11 solventi × 5 fonti scientifiche indipendenti (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS). 55+ citazioni complete di seguito.

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
Teoria della solubilità (applicata nella previsione della compatibilità):
  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 — Tripletta HSP (dD, dP, dH) + formula Ra.
  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 — Set tabulare completo di 250+ solventi (ε, μ, donicità, numeri di accettore).
  8. PubChem Compound Database — CAS 121-33-5 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliografia completa nell'accordion RIFERIMENTI (in fondo alla pagina) — Chicago Manual of Style 17th ed., Author-Date.

📚 FAQ tecniche — Vanillin (5) MolGod_TECHFAQ_1
❓ Jak przygotować roztwór standardowy Waniliny o stężeniu 1 mg/mL?
Aby przygotować roztwór standardowy Waniliny (CAS 121-33-5) o stężeniu 1 mg/mL, należy odważyć dokładnie 1 mg substancji (co odpowiada 1/152.15 g, czyli około 0.00657 g) i rozpuścić w 1 mL rozpuszczalnika (np. etanolu lub wody destylowanej). Masa Waniliny potrzebna do przygotowania roztworu: masa = stężenie × objętość × masa molowa = 1 mg/mL × 1 mL × 152.15 g/mol = 0.00657 g.
Utile?
❓ W jakich warunkach należy przechowywać Wanilinę, aby zachować jej stabilność?
Wanilina powinna być przechowywana w temperaturze pokojowej (15-25°C), w szczelnie zamkniętym pojemniku, z dala od światła słonecznego i źródeł ciepła. Wilgotność względna powietrza nie powinna przekraczać 65%. Zaleca się przechowywanie w ciemnym miejscu, np. w szafce laboratoryjnej.
Utile?
❓ Jaka metoda analityczna jest najbardziej odpowiednia do oznaczania Waniliny?
Najlepszą metodą analityczną dla Waniliny (MW 152.15 g/mol, logP nieznany) jest wysokosprawna chromatografia cieczowa (HPLC) z detektorem UV (np. przy 280 nm). Alternatywnie, można zastosować GC, jeśli Wanilina zostanie odpowiednio przygotowana (np. przez derywatyzację), ale HPLC jest bardziej powszechna dla tej substancji.
Utile?
❓ Z jakimi substancjami chemicznymi Wanilina może reagować niepożądanie?
Wanilina może reagować z silnymi utleniaczami (np. nadtlenkiem wodoru), kwasami nieorganicznymi (np. kwasem siarkowym) oraz zasadami (np. NaOH w wysokich stężeniach). Należy unikać kontaktu z rozpuszczalnikami aromatycznymi, które mogą powodować jej rozkład. Zaleca się stosowanie etanolu lub wody jako rozpuszczalników.
Utile?
❓ W jakich praktycznych zastosowaniach laboratoryjnych wykorzystuje się Wanilinę?
Wanilina jest używana jako wzorzec w analizie chemicznej (np. do kalibracji HPLC), a także jako standard w badaniach biologicznych (np. testy toksyczności). W laboratoriach syntetycznych służy jako substrat w syntezie pochodnych aromatycznych. Ponadto, stosuje się ją do oznaczania zanieczyszczeń w próbkach żywności i napojów.
Utile?
🧮 Calcolatori da laboratorio (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarità (M=n/V)
Tampone pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Moli
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Formule verificate: IUPAC Gold Book ↗, DOI ↗

📊 Database di spettri spettroscopici MolGod_SPECDB_3
📋 Generatore di protocolli di laboratorio MolGod_PROTOCOL_1

Protocollo generato sulla base di: GHS SDS, Aldrich Lab Guide ↗

🏷️ Generatore di etichette (QR) MolGod_LABEL_1
Vanillina• vanillin / 4-Hydroxy-3-methoxybenzaldehyde• CAS: 121-33-5• Formula: C8H8O3• Massa: 152.15 g/molATTENZIONEINDICAZIONI DI PERICOLO GHS:H319: Provoca grave irritazione oculare.H302: Nocivo se ingerito.H411: Tossico per gli organismi acquatici con effetti di lunga durata.P261: Evitare di respirare la polvere/i fumi/i gas/la nebbia/i vapori/gli aerosol.DH ScientificScience first. Commerce as consequence.N. lotto: Massa netta: Prod.:
ADMET — profilo farmacologico
Caricamento delle predizioni ADMET…
🧪 Assistente di preparazione della soluzione (Smart Prep) MolGod_PREP_2

Inserisci cosa vuoi preparare — genererò una SOP

Esempi qui sotto — clicca per inserire:
Ricette predefinite:
📚 Panoramica della letteratura scientifica — CAS 121-33-5MolGod_LITHUB_MAIN
⭐ Risultati principali (letteratura scientifica) 20 publications
🏆 CAS 121-33-5 — multi-criteria ranking (W12): 30% citazioni · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Jiraporn Burakorn, Pran Pinthong, Yuttapoom Sampantharak et al. (2024) · Trends in Sciences
    Perché è importante: Recente (2024) · open access
    SCORE 10.75 Meccanismo Citazioni: 4 Open Access DOI ↗
  2. #2
    Álvaro Cabeza Sánchez, Olaf Trygve Berglihn, Eloy Ottaviano et al. (2024) · Open Research Europe
    Perché è importante: Recente (2024) · open access
    SCORE 8.86 Industria Citazioni: 3 Open Access DOI ↗
  3. #3
    LI Wenjun, XU Xiuli, YIN Ruijie, HAN Xiaoxu, PEI Xiaoyan, LIAN Jie, NIE Xuemei, SHEN Zhengchao, WANG Xiujuan (2026) · Shipin Kexue
    Perché è importante: Recente (2026) · open access
    SCORE 8.65 Analitica Open Access DOI ↗
  4. #4
    et al. (2026) · Polymers
    Perché è importante: Recente (2026) · open access
    SCORE 8.48 Meccanismo Citazioni: 2 Open Access DOI ↗ PubMed ↗
  5. #5
    Kinga Lis (2026) · Current Issues in Molecular Biology
    Perché è importante: Recente (2026) · open access
    SCORE 7.95 Meccanismo Citazioni: 1 Open Access DOI ↗ PubMed ↗
  6. #6
    et al. (2026) · RSC Advances
    Perché è importante: Recente (2026) · open access
    SCORE 7.85 Meccanismo Open Access DOI ↗ PubMed ↗
  7. #7
    Yuxin Ji; Changyu Weng; Jianguo Liu (2026) · ChemPlusChem
    Perché è importante: Recente (2026) · open access
    SCORE 7.85 Meccanismo Open Access DOI ↗ PubMed ↗
  8. #8
    Joanna Smorawska-Kliza; Anna Jażdżewska; Ewa Głowińska (2026) · Polymers
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Industria Open Access DOI ↗ PubMed ↗
  9. #9
    Reza Zaimbashi; Tayebeh Shamspur; Ali Mostafavi (2026) · Scientific Reports
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Analitica Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · Scientific Reports
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗ PubMed ↗
  11. #11
    et al. (2026) · ACS Omega
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    SCORE 7.05 Analitica Open Access DOI ↗ PubMed ↗
  12. #12
    et al. (2026) · International Journal of Molecular Sciences
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    SCORE 7.05 Meccanismo Open Access DOI ↗ PubMed ↗
  13. #13
    Stefanie Schmid; Beate Berchtold; Harald Pichler (2026) · Food Technology and Biotechnology
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · Frontiers in Chemistry
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗ PubMed ↗
  15. #15
    Saba Iqbal, Sadaf Ul Hassan, Shahid Nazir et al. (2026) · Industrial Crops and Products
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗
  16. #16
    Hammed Oloyede, Anthony Izuagie, Babatunde Ojo et al. (2026) · Science Research Annals - Physical Sciences
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗
  17. #17
    Ali Ramzannezhad; Shahram Ghasemi; Shayan Safari (2026) · Scientific Reports
    Perché è importante: Recente (2026) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  18. #18
    et al. (2026) · ACS Omega
    Perché è importante: Recente (2026) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  19. #19
    Xue-Hong Min, Qiu-Hao Chen, Shi-Jie Yang et al. (2026) · Industrial Crops and Products
    Perché è importante: Recente (2026) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗
  20. #20
    Meropi Timotheou-Potamia, Antony C. Calokerinos (2007) · Talanta
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 5.82 Analitica Citazioni: 46 DOI ↗
📈 Gradiente HPLC — ottimizzatore (LSS) MODELLO

Gradiente basato su PubChem XLogP3 + LSS (Snyder et al. 2010, cap. 9).

  • Colonna: C18
  • Tampone: phosphate
  • Flusso: 1 mL/min
  • logP: 1.2 (PubChem XLogP3)
  • Ramp: 15% → 95% B, 15 min
  • Tempo totale di analisi: 28 min
t (min) %A %B flow (mL/min) Commento
0 85 15 1 avvio (equilibrio)
2 85 15 1 fine mantenimento iniziale
17 5 95 1 fine rampa LSS
22 5 95 1 lavaggio della colonna
23 85 15 1 ritorno a init
28 85 15 1 riequilibrazione
📚 Riferimenti scientifici (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/121-33-5

🌈 Rivelatore + lunghezza d'onda (UV/Vis) 230 nm
CompostoVanillin
λmax230 nm
λmin—
εmax (M⁻¹·cm⁻¹)—
Solvente (riferimento)gas phase or unknown (NIST WebBook)
λ suggerita230 nm
Rivelatore raccomandatoELSD
AlternativesRID, MS, CAD

Fonte dei dati: NIST WebBook UVVis JCAMP — peak picked from spectrum

⚠ Compatibilità con la fase mobile

  • critical λ=230 nm < UV cutoff Dichloromethane (232 nm) — il solvente assorbe, misura impossibile.
  • warning λ=230 nm in prossimità del cutoff Acetic acid (1%) (230 nm) — possibile rumore di fondo e deriva, usare reagenti a purezza più elevata.
📚 Riferimenti scientifici (Chicago Author-Date) 43 refs · 6 baz

METODA Bibliografia del metodo

  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 Bibliografia per-CAS (live da 13+ banche dati)

Fonti: db:Europe PMC (10) · db:doaj (1) · db:europepmc (13) · db:crossref (1) · db:pubmed (1)

  1. db:Europe PMC (2026). "Manganese-nickel cobaltite/graphitic carbon nitride/cerium oxide nanocomposite for vanillin sensing in food samples.". https://doi.org/10.1038/s41598-026-47253-8 →
  2. db:Europe PMC et al.. (2026). "Solvent-Free Dual-Curable Waterborne Polyurethane Adhesives Based on Vanillin and Acrylate Monomers.". https://doi.org/10.3390/polym18080975 →
  3. db:Europe PMC (2026). "Sourcing Vanillin <i>via</i> Fermentative Biotechnology.". https://doi.org/10.17113/ftb.64.01.26.9445 →
  4. db:Europe PMC et al.. (2026). "Multifunctional Bioactivity of Halolactones Derived from Vanillin and Their Effects on Lipid Membranes: Biological and Biophysical Evaluation.". https://doi.org/10.3390/ijms27114821 →
  5. db:Europe PMC et al.. (2026). "Enzymatic synthesis of bio-based polyesters derived from vanillin.". https://doi.org/10.3389/fchem.2026.1769290 →
  6. db:Europe PMC et al.. (2026). "Effects of Formulation and Processing Variables on the Rheology of Chitosan-Vanillin-Stabilized Olive Oil-Water Emulsions for Oleogel Applications.". https://doi.org/10.3390/foods15071233 →
  7. db:Europe PMC et al.. (2026). "Synthesis and evaluation of vanillin-based sulfonates as potent α-glucosidase inhibitors through in vitro, in vivo, and in silico approaches.". https://doi.org/10.1038/s41598-026-54124-9 →
  8. db:Europe PMC et al.. (2026). "Cobalt single-atom and nano catalysts for efficient transfer hydrodeoxygenation of vanillin with formic acid.". https://doi.org/10.1038/s42004-026-01947-2 →
  9. db:doaj Swastika N. Das, Kailash S. Chadchan, Shabanazami Attar et al.. (2026). "Poly (Diethylcarbamazine) electropolymerized carbon paste electrode: A simple and reliable sensor for vanillin quantification in food products". Next Materials. https://doi.org/10.1016/j.nxmate.2026.102157 →
  10. db:europepmc Zhou, D; Yang, Y; Shao, Y; Sun, L. 2026. "Direct valorization of agricultural byproducts to vanillin by a synergistic Komagataella phaffii co-culture system." Biotechnology for biofuels and bioproducts. https://doi.org/10.1186/s13068-026-02770-6. →
  11. db:europepmc Wang, X; Wu, K; Shen, Y; Wu, Z. 2026. "Preparation and Characterization of Dual-Stabilized Vanillin Complexes Based on Soy Protein Isolate Through pH-Shifting Strategy." Foods (Basel, Switzerland). https://doi.org/10.3390/foods15071240. →
  12. db:europepmc Liu, S; Ji, X; Wu, Y; Tian, Z. 2026. "Mechanistic investigation of purification strategy-regulated vanillin yield from sodium percarbonate degradation of Kraft lignin." International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2026.152324. →
  13. db:europepmc Jagtap, AA; Khandagale, DD; Jagzap, P; Sakthivel, R. 2026. "Design of a Pr<sub>2</sub>(MoO<sub>4</sub>)<sub>3</sub>/f-CNF nanoarchitecture electrochemical sensor for sensitive and selective determination of vanillin in food products: Experimental and DFT investigations." Food chemistry. https://doi.org/10.1016/j.foodchem.2026.149905. →
  14. db:europepmc Ogulewe, FE; Oladipo, AA; Gazi, M. 2026. "Nanomaterial-enhanced molecular recognition: a Co<sub>3</sub>O<sub>4</sub>/TiO<sub>2</sub> heterojunction electrochemical sensor for vanillin with experimental and DFT insights." Analytical methods : advancing methods and applications. https://doi.org/10.1039/d6ay00358c. →
  15. db:europepmc Zhou, L; Xu, S; Fei, J; Ma, M. 2026. "Mechanically Enhanced and Reprocessable Vanillin-Based Epoxy Resin via Synergistic Effect of Rigid Cross-Linked Networks and Alkyl Dangling Chains." Polymers. https://doi.org/10.3390/polym18101226. →
  16. db:europepmc Wu, K; Huang, L; Li, X; Ke, Y. 2026. "Comment on "solubility and thermodynamic function of vanillin in ten different environmentally benign solvents"." Food chemistry. https://doi.org/10.1016/j.foodchem.2026.149385. →
  17. db:europepmc Emma, R; Sun, A; Partsinevelos, K; Rust, S. 2026. "Toxicological Evaluation of Vanillin Flavor in E-Liquid Aerosols on Endothelial Cell Function: Findings from the Replica Project." Cardiovascular toxicology. https://doi.org/10.1007/s12012-026-10111-0. →
  18. db:europepmc Đurđić, S; Kováč, M; Vlahović, F; Savić, S. 2026. "Electrochemical platform using graphitic carbon nitride@carbon black composite for electrochemical sensing of vanillin in commercial food samples: bridging practical sensing with DFT mechanistic insights." Food chemistry. https://doi.org/10.1016/j.foodchem.2026.149729. →
  19. db:europepmc Martín-Martín, C; Ruiz-Rico, M; Barat, JM; García-Ríos, E. 2026. "Decoding the antiviral potential of eugenol, thymol and vanillin against human cytomegalovirus infection." The Journal of general virology. https://doi.org/10.1099/jgv.0.002248. →
  20. db:europepmc Feng, Y; Fan, L; Wen, Q; Xu, X. 2026. "Combinatorial Engineering of the Catalytic Pocket and Structural Stability in 4-Vinylguaiacol Oxygenase for Efficient Vanillin Biosynthesis." Journal of agricultural and food chemistry. https://doi.org/10.1021/acs.jafc.6c00484. →
  21. db:europepmc Marino, M; Gover, E; Brovedani, A; Pullar, RC. 2026. "Enhanced blue-light antibacterial action of a neutral vanillin-derived polyimine against Staphylococcus aureus." Journal of photochemistry and photobiology. B, Biology. https://doi.org/10.1016/j.jphotobiol.2026.113494. →
  22. db:europepmc Bai, S; Lv, X; Guo, D; Wan, S. 2026. "Design, synthesis, antibacterial activity, and mechanism study of phosphate-containing vanillin sulfonylhydrazide derivatives." Pest management science. https://doi.org/10.1002/ps.70973. →
  23. db:Europe PMC et al.. (2025). "Development of electrochemical sensor for vanillin determination using carbon spheres-LaFe<sub>0.9</sub>Ni<sub>0.1</sub>O<sub>3</sub> nanohybrid.". https://doi.org/10.1038/s41598-025-21594-2 →
  24. db:Europe PMC et al.. (2025). "Vanillin Beyond Flavor: Therapeutic Potentials and Emerging Applications in Hydrogel-Based Biomaterials.". https://doi.org/10.3390/gels12010016 →
  25. db:crossref Jiraporn Burakorn, Pran Pinthong, Yuttapoom Sampantharak et al.. (2024). "Quantification of Vanillin, Ethyl Vanillin and Methyl Vanillin Among Thai Rice Cultivars by Ultra-High Performance Liquid Chromatography-Tandem Mass Spectrometry". Trends in Sciences. https://doi.org/10.48048/tis.2024.7252 →
  26. db:pubmed Santos LDF, Lautru S, Pernodet JL. (2024). "Genetic Engineering Approaches for the Microbial Production of Vanillin.". Biomolecules. https://doi.org/10.3390/biom14111413 →

REST: /wp-json/molgod/v1/hplc/detector/121-33-5

📐 Calcolatore della simmetria del picco HPLC (USP Tf / As)

Calcola il fattore di tailing USP (T) e l'asimmetria (As) dalle semilarghezze del picco. Inserisci a (semilarghezza sinistra) e b (semilarghezza destra) misurate al 5% o 10% dell'altezza del picco.

📚 Riferimenti (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 ↗]
📊 Calcolatore di risoluzione e numero di piatti (Rs, N, H)

Calcola la risoluzione Rs, il numero di piatti teorici N e l'HETP (H) per una coppia di picchi HPLC. Inserisci i tempi di ritenzione, le larghezze dei picchi (al 50% o alla base) e la lunghezza della colonna.

📚 Riferimenti (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 — calcolatore live (USP <621>)

Inserisci i dati di 5-6 iniezioni (areas, tr, tailing, plates) — il calcolatore calcolerà %RSD, le medie e verificherà la conformità con USP <621>. Puoi incollare un CSV (separato da virgole) o modificare i singoli valori.

📚 Riferimenti (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

📈 Predittore dello spettro UV-VIS (200-400 nm) λmax 230 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400230 nmA = ε·c·lA / Aₘₐₓ (%)
CompostoVanillin
λmax230 nm
λmin—
εmax (M⁻¹·cm⁻¹)—
Solvente (query)water
Solvente (riferimento)gas phase or unknown (NIST WebBook)
Concentration (M)1e-4
Lunghezza del cammino ottico (cm)1
FWHM della curva30 nm

Modello: curva gaussiana centrata su λmax con scalatura secondo Beer-Lambert A = ε · c · l. Trasmittanza T = 10^(-A) · 100%.

📚 Riferimenti scientifici (Chicago Author-Date)
  1. (2026). "Manganese-nickel cobaltite/graphitic carbon nitride/cerium oxide nanocomposite for vanillin sensing in food samples.". https://doi.org/10.1038/s41598-026-47253-8 [DOI]
  2. et al.. (2026). "Solvent-Free Dual-Curable Waterborne Polyurethane Adhesives Based on Vanillin and Acrylate Monomers.". https://doi.org/10.3390/polym18080975 [DOI]
  3. (2026). "Sourcing Vanillin <i>via</i> Fermentative Biotechnology.". https://doi.org/10.17113/ftb.64.01.26.9445 [DOI]
  4. et al.. (2026). "Multifunctional Bioactivity of Halolactones Derived from Vanillin and Their Effects on Lipid Membranes: Biological and Biophysical Evaluation.". https://doi.org/10.3390/ijms27114821 [DOI]
  5. et al.. (2026). "Enzymatic synthesis of bio-based polyesters derived from vanillin.". https://doi.org/10.3389/fchem.2026.1769290 [DOI]
  6. et al.. (2026). "Effects of Formulation and Processing Variables on the Rheology of Chitosan-Vanillin-Stabilized Olive Oil-Water Emulsions for Oleogel Applications.". https://doi.org/10.3390/foods15071233 [DOI]
  7. et al.. (2026). "Synthesis and evaluation of vanillin-based sulfonates as potent α-glucosidase inhibitors through in vitro, in vivo, and in silico approaches.". https://doi.org/10.1038/s41598-026-54124-9 [DOI]
  8. et al.. (2026). "Cobalt single-atom and nano catalysts for efficient transfer hydrodeoxygenation of vanillin with formic acid.". https://doi.org/10.1038/s42004-026-01947-2 [DOI]
  9. Swastika N. Das, Kailash S. Chadchan, Shabanazami Attar et al.. (2026). "Poly (Diethylcarbamazine) electropolymerized carbon paste electrode: A simple and reliable sensor for vanillin quantification in food products". Next Materials. https://doi.org/10.1016/j.nxmate.2026.102157 [DOI]
  10. Zhou, D; Yang, Y; Shao, Y; Sun, L. 2026. "Direct valorization of agricultural byproducts to vanillin by a synergistic Komagataella phaffii co-culture system." Biotechnology for biofuels and bioproducts. https://doi.org/10.1186/s13068-026-02770-6. [DOI]
  11. Wang, X; Wu, K; Shen, Y; Wu, Z. 2026. "Preparation and Characterization of Dual-Stabilized Vanillin Complexes Based on Soy Protein Isolate Through pH-Shifting Strategy." Foods (Basel, Switzerland). https://doi.org/10.3390/foods15071240. [DOI]
  12. Liu, S; Ji, X; Wu, Y; Tian, Z. 2026. "Mechanistic investigation of purification strategy-regulated vanillin yield from sodium percarbonate degradation of Kraft lignin." International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2026.152324. [DOI]
  13. Jagtap, AA; Khandagale, DD; Jagzap, P; Sakthivel, R. 2026. "Design of a Pr<sub>2</sub>(MoO<sub>4</sub>)<sub>3</sub>/f-CNF nanoarchitecture electrochemical sensor for sensitive and selective determination of vanillin in food products: Experimental and DFT investigations." Food chemistry. https://doi.org/10.1016/j.foodchem.2026.149905. [DOI]
  14. Ogulewe, FE; Oladipo, AA; Gazi, M. 2026. "Nanomaterial-enhanced molecular recognition: a Co<sub>3</sub>O<sub>4</sub>/TiO<sub>2</sub> heterojunction electrochemical sensor for vanillin with experimental and DFT insights." Analytical methods : advancing methods and applications. https://doi.org/10.1039/d6ay00358c. [DOI]
  15. Zhou, L; Xu, S; Fei, J; Ma, M. 2026. "Mechanically Enhanced and Reprocessable Vanillin-Based Epoxy Resin via Synergistic Effect of Rigid Cross-Linked Networks and Alkyl Dangling Chains." Polymers. https://doi.org/10.3390/polym18101226. [DOI]
  16. Wu, K; Huang, L; Li, X; Ke, Y. 2026. "Comment on "solubility and thermodynamic function of vanillin in ten different environmentally benign solvents"." Food chemistry. https://doi.org/10.1016/j.foodchem.2026.149385. [DOI]
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  18. Đurđić, S; Kováč, M; Vlahović, F; Savić, S. 2026. "Electrochemical platform using graphitic carbon nitride@carbon black composite for electrochemical sensing of vanillin in commercial food samples: bridging practical sensing with DFT mechanistic insights." Food chemistry. https://doi.org/10.1016/j.foodchem.2026.149729. [DOI]
  19. Martín-Martín, C; Ruiz-Rico, M; Barat, JM; García-Ríos, E. 2026. "Decoding the antiviral potential of eugenol, thymol and vanillin against human cytomegalovirus infection." The Journal of general virology. https://doi.org/10.1099/jgv.0.002248. [DOI]
  20. Feng, Y; Fan, L; Wen, Q; Xu, X. 2026. "Combinatorial Engineering of the Catalytic Pocket and Structural Stability in 4-Vinylguaiacol Oxygenase for Efficient Vanillin Biosynthesis." Journal of agricultural and food chemistry. https://doi.org/10.1021/acs.jafc.6c00484. [DOI]
  21. Marino, M; Gover, E; Brovedani, A; Pullar, RC. 2026. "Enhanced blue-light antibacterial action of a neutral vanillin-derived polyimine against Staphylococcus aureus." Journal of photochemistry and photobiology. B, Biology. https://doi.org/10.1016/j.jphotobiol.2026.113494. [DOI]
  22. Bai, S; Lv, X; Guo, D; Wan, S. 2026. "Design, synthesis, antibacterial activity, and mechanism study of phosphate-containing vanillin sulfonylhydrazide derivatives." Pest management science. https://doi.org/10.1002/ps.70973. [DOI]
  23. et al.. (2025). "Development of electrochemical sensor for vanillin determination using carbon spheres-LaFe<sub>0.9</sub>Ni<sub>0.1</sub>O<sub>3</sub> nanohybrid.". https://doi.org/10.1038/s41598-025-21594-2 [DOI]
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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 107 elementi

Tutte le fonti scientifiche citate negli accordion sopra per il CAS 121-33-5.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.

🗄️ Banche dati scientifiche

  1. NIST. 2026. NIST Chemistry WebBook: CAS 121-33-5. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=121-33-5. (Accessed 2026-11-12.)
  2. AIST. 2026. Spectral Database for Organic Compounds (SDBS): CAS 121-33-5. 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 121-33-5. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=121-33-5. (Accessed 2026-11-12.)
  4. ECHA. 2026. C&L Inventory and REACH Registration: CAS 121-33-5. Helsinki: European Chemicals Agency. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf. (Accessed 2026-11-12.)

📐 Standard / Linee guida

  1. ICH. 2026. "ICH Harmonised Guideline: CAS 121-33-5." 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.

📖 Libri

  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.

📘 Monographs

  1. IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 121-33-5. Lyon, France: International Agency for Research on Cancer, World Health Organization. (Accessed 2026-11-12.)

📄 Articoli scientifici (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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