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Eapearl Chemical
Propyl Acetate, CAS 109-60-4 — chemical product label

Propyl Acetate

CAS 109-60-4 C5H10O2 Other SDS published CLP Danger

⚠️ Note: This safety data sheet is provided in English; a localized version is being prepared.

MolGod_SDSCARD_1
REACH 2020/878
v2 · 08.09.2026

Specification

MFC5H10O2
Molecular weight102.13

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

GHS pictogram GHS02 — Flammable GHS pictogram GHS07 — Irritant / harmful

Danger

Harmonised classification (EU) — ECHA Annex VI (harmonised, ATP 23; 2026-07-07)

  • H225 Highly flammable liquid and vapour
  • H336 May cause drowsiness or dizziness
  • H319 Causes serious eye irritation
  • EUH066 Repeated exposure may cause skin dryness or cracking.
Full safety data sheet CLP label (EN)

European Chemicals Agency. "propyl acetate, Index No. 607-024-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Substance identity verified against the registry entry on 2026-09-02.

Technical reading on Propyl Acetate

n-Propyl acetate: CAS, isomers, selection

Why "propyl acetate" is an ambiguous order, how n-propyl acetate (CAS 109-60-4) differs from its isomer, and where…

Article

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🧬 Visualizzatore di molecole 3D
Caricamento molecola...
Modello 3D Propyl Acetate, CAS 109-60-4, formula molecolare C5H10O2, massa molare 102.13 g/mol

Dati trascritti da registri normativi e letteratura tecnica, con indicazione della fonte e dell'edizione. Non sostituiscono la scheda di dati di sicurezza del fornitore. I campi privi di fonte registrata sono contrassegnati come tali.

📊 Dati chimico-fisici — CAS 109-60-4MolGod_PROPHUB_MAIN
📊 Proprietà fisico-chimiche

Riferimento rapido

Formula: C5H10O2
MW: 102.13 g/mol
CAS: 109-60-4
🔬 Proprietà avanzate

Identificatori chimici

SMILES: CCCOC(=O)C

Ultimo aggiornamento: non confermata

Panoramica chimica: Propyl AcetateMolGod_OVERVIEW_1
Formula molecolareC5H10O2[1]
Peso molecolare102.13 g/mol[1]
Punto di fusione-93 °C
Punto di ebollizione101.6 °C[1][2]
Densità0.88 g/cm³[1]
LogP (lipofilia)1.2[1]
Nome IUPACpropyl acetate[1]
SMILESCCCOC(=O)C[1]
InChIKeyYKYONYBAUNKHLG-UHFFFAOYSA-N[1]

Sinonimi: Propyl acetate · 109-60-4 · N-PROPYL ACETATE · Acetic acid, propyl ester · Propyl ethanoate

Fonti dei dati: PubChem (NLM/NIH)
Ultimo aggiornamento: 2026-09-21

📚 Riferimenti scientifici (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Formula molecolare · Peso molecolare · Punto di ebollizione · Densità · LogP (lipofilia) · Nome IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Punto di ebollizione
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
🧪 Dati chimiciMolGod_CHEMDATA_1
Numero CAS
109-60-4
Formula molecolare
C5H10O2
Massa molare
102.13 g/mol
Nome IUPAC (EN)
propyl acetate
SMILES
CCCOC(=O)C
InChIKey
YKYONYBAUNKHLG-UHFFFAOYSA-N
📚 Scientific literature (7 articles)MolGod_LITSCI_1
Api AM, Belsito D, Botelho D et al. · (2022) · Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
Filtra:
Ordina:
📈 Cronologia delle pubblicazioni
2001
2014
2020
2022
2025
2026
📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
101.6
Temp. topnienia
-95
Density
0.883

Source: PubChem, NIST WebBook. Last updated: date not confirmed

🔍 Identificatori esterniMolGod_EXTID_1
12 su 16 sistemi ID75%
DatabaseIdentificatoreAzioni
CAS Registry Number109-60-4Apri →
PubChem CID7997[1]Apri →
InChIKeyYKYONYBAUNKHLG-UHFFFAOYSA-N[1]Apri →
SMILESCCCOC(=O)C[1]
EC Number203-686-1[2]Apri →
DrugBankDB01670Apri →
KEGG CompoundC14928Apri →
HMDBHMDB0034237Apri →
ChemSpider7706[3]Apri →
UNII (FDA)4AWM8C91G6Apri →
NSC Number (NCI)72025Apri →
WikiData QIDQ415750Apri →

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

📚 Riferimenti scientifici (Chicago Author-Date) (3 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider

Dalsza literatura

Publications thematically related to this CAS. They are not the source of any value given on this card.

Bibliografia (estesa) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Propyl Acetate.". https://doi.org/10.31003/fcc_f101446_02_01. link [consultato: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Isobaric VaporLiquid-Equilibrium Data Measurement of Toluene with Ethyl Acetate, nPropyl Acetate Iso-propyl Acetate, Iso-butyl Acetate, and Iso-amyl Acetate: Experiments and Modeling.". https://doi.org/10.1021/acs.jced.4c00624.s001. link [consultato: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for n-Propyl Acetate (96 % Grade).". https://doi.org/10.1520/d3130. link [consultato: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for n-Propyl Acetate (96% Grade).". https://doi.org/10.1520/d3130-11r26. link [consultato: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for n-Propyl Acetate (96 % Grade).". https://doi.org/10.1520/d3130-03. link [consultato: 2026-09-23] CC0 (metadata)
📡 Spettroscopia — CAS 109-60-4MolGod_SPECHUB_MAIN
📊 Banche dati di spettri spettroscopici — dati inline 9 sources MolGod_SPECDB_2

Gli spettri vengono recuperati su richiesta da 9 fonti. Ogni spettro viene salvato nel nostro database — l'apertura successiva = zero richieste all'API esterna. Scarica JCAMP-DX / CSV / PNG per ogni spettro senza dover cercare.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Clicca per caricare lo spettro
🔗 Source
— points
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Fonte di riferimento — nessuna API pubblica. Apri nella banca dati esterna:

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

Fonte di riferimento — nessuna API pubblica. Apri nella banca dati esterna:

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

Fonte di riferimento — nessuna API pubblica. Apri nella banca dati esterna:

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

Fonte di riferimento — nessuna API pubblica. Apri nella banca dati esterna:

🔗 DOAJ →
📚 DOAJ — doaj.org

I dati vengono scaricati una sola volta (parser JCAMP-DX) e salvati nel database locale del plugin. Nessun download duplicato, nessuna query a NIST alle aperture successive. Licenze rispettate (vengono pubblicati solo un deep link e una visualizzazione propria).

🔬 Spettri interattivi (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Dati recuperati in tempo reale da più fonti (priority-chain). JCAMP-DX / CSV / PNG disponibili per il download sotto ogni spettro. ⓘ Fonte unica ★★☆☆☆ ⓘ Fonte unica ★★☆☆☆

IR — infrarosso in trasformata di Fourier

Caricamento IR — infrarosso in trasformata di Fourier…

MS — spettrometria di massa (EI 70eV)

Caricamento MS — spettrometria di massa (EI 70eV)…

Proprietà strutturaliMolGod_STRUCT3D_1

Caricamento dei dati strutturali...

❓ Domande frequenti (3)MolGod_FAQ_1
What is 109-60-4?
109-60-4 (CAS 109-60-4) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile?
What is the CAS number of 109-60-4?
The CAS number for 109-60-4 is 109-60-4. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile?
How should 109-60-4 be stored?
109-60-4 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Utile?
➕ Suggerisci una domanda
Scarica i file di strutturaMolGod_STRDL_1

File di struttura molecolare dal database PubChem (NIH). Compatibili con i programmi: Avogadro, PyMOL, Jmol, ChemDraw.

Fonte: PubChem, National Library of Medicine (NIH). CID: 7997

🔄 Convertitore di unità di concentrazione LIVE MolGod_UNITCONV_1

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

MW: 102.13 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
Strutture molecolari similiMolGod_SIMSTR_1

Caricamento di strutture simili...

🧪 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 ↗

Chimica computazionaleMolGod_COMPCHEM_1

Caricamento dei dati computazionali...

🛡️ Sicurezza — CAS 109-60-4MolGod_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).

⚠️ Pericolo (Danger)
GHS02 — Infiammabile
GHS02 Infiammabile
GHS07 — Irritante / nocivo
GHS07 Irritante / nocivo

🚨 Indicazioni di pericolo (H)

  • H225 — Liquido e vapori facilmente infiammabili.
  • H336 — Può provocare sonnolenza o vertigini.
  • H319 — Provoca grave irritazione oculare.
  • EUH066

✓ Classificazione armonizzata ai sensi dell'allegato VI del regolamento CLP (CE) 1272/2008 (classificazione ufficiale, vincolante). Numero indice: 607-024-00-6.

Riferimento (Chicago): European Chemicals Agency. "propyl acetate, Index No. 607-024-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

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: 109-60-4 · 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)
📅 Project Planner — Gestore degli esperimenti di laboratorio NOVITÀ

Pianifica l'intero progetto di laboratorio: aggiungi esperimenti con reagenti, repliche e durata. Otterrai un diagramma di Gantt, una lista degli acquisti (con link al negozio!), un budget con un margine del 10% e una matrice dei rischi GHS.

🧪 Solubilità e compatibilità con i solventi MolGod_SOLUB_1
Molecola
Propyl Acetate
Formula
C5H10O2
logP (XLogP3)
1.20
Massa (g/mol)
102.13
Polarità
Moderata

⚠️ Stima HSP (letteratura / group contribution). Dati indicativi — non sostituiscono le prove sperimentali.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7.5.

Solvente Compat. Ra Visuale GC-MS HPLC Applications Riferimenti
Water (H₂O)18.9 g/L (pomiar)36.6
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Scarsa12.7
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Scarsa16.7
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone+ Buona6.1
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− Scarsa13.8
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− Scarsa13.8
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ Buona3.3
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ Buona6.3
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)+ Buona5.5
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane~ Media8.8
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene~ Media8.3
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Riferimenti scientifici per i solventi (Chicago Author-Date) — clicca per espandere

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

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 109-60-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

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

⚗️ Verifica la compatibilità della reazione MolGod_RXNCOMP_1
1 3 0
Salute: 1/4
Infiammabilità: 3/4
Reattività: 0/4
Secondo NFPA 704 / calcolato dai codici H

Verifica se Propyl Acetate è compatibile con un altro reagente

📦 Matrice di compatibilità di stoccaggio
Acidi Bases Ossidanti Infiammabile Tossico Gazy
Acidi ✓ ✗ ✗ ✗ ⚠ ✗
Bases ✗ ✓ ⚠ ⚠ ⚠ ⚠
Ossidanti ✗ ⚠ ✓ ✗ ⚠ ✗
Infiammabile ✗ ⚠ ✗ ✓ ⚠ ✗
Tossico ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Conservabili insieme · ⚠ Attenzione · ✗ NON conservare insieme · OSHA Chemical Segregation ↗

Dati di compatibilità da: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 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
Propyl Acetate• N-propyl acetate / Propyl ethanoate• IUPAC: propyl acetate• CAS: 109-60-4• EC: 203-686-1• Formula: C5H10O2• Massa: 102.13 g/molPERICOLOINDICAZIONI DI PERICOLO GHS:H225 H336 H319 EUH066P303+P361+P353 P304+P340 P304+P317 P305+P351+P338 P308+P316 P332+P317P337+P317 P370+P378 P317 P319 P321 P280 P501 P403+P233 P403+P235 P405P210 P233 P240 P241 P242 P243 P260 P261 P264+P265 P264 P270 P271 P273Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Grafico radar di drug-likeness (Lipinski Ro5 / Veber). Zona verde = conformità ai criteri.

Dati predittivi — proprietà calcolate in silico (SMILES/RDKit). Non sostituiscono gli studi clinici. Non utilizzare per la valutazione di farmaci senza verifica sperimentale.

MW102.1LogP1.2HBD0HBA2RotB3TPSA26.3 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=102)✗ REOS (MW=102)✓ Lead-like Ro3
ProprietàValoreValutazione
Absorption (GI)alto✓
Permeabilità BBBsì (attraversa)
Biodisponibilità (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Allerte PAINS0✓
Allerte Brenk0✓
pKa (pH 7.4)7 (heuristic)
hERG (cardiotox.)—
Substrato P-gp—
Mutagenicità Ames✓ no
DILI (epatotox.)—
LogS (solub. acq.)—
Fonti (metodologia ADMET)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. Wang J, Du J, Gou X et al. 2024. "Propyl acetate protects intestinal barrier during parenteral nutrition in mice and Caco-2 cells." JPEN. Journal of parenteral and enteral nutrition. DOI: 10.1002/jpen.2681. [DOI ↗]
  22. Dipak S. Sutar, Nilesh A. Mali, Pravin D. Ghuge. 2025. "Isobaric Vapor–Liquid-Equilibrium Data Measurement of Toluene with Ethyl Acetate, <i>n</i>-Propyl Acetate, Iso-propyl Acetate, Iso-butyl Acetate, and Iso-amyl Acetate: Experiments and Modeling." Journal of Chemical & Engineering Data. DOI: 10.1021/acs.jced.4c00624. [DOI ↗]
  23. Api AM, Belsito D, Botelho D et al. 2022. "RIFM fragrance ingredient safety assessment, propyl acetate, CAS Registry Number 109-60-4." Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. DOI: 10.1016/j.fct.2022.113299. [DOI ↗]
  24. Ye Qi, Yulong Liu, Jingwei Xie et al. 2014. "Isobaric Vapor–Liquid Equilibria of Binary Systems (Propyl Acetate + 2-Methylbutan-1-ol), (Propyl Acetate + Hexan-1-ol), and (Propyl Acetate + Heptan-1-ol) at 101.3 kPa." Journal of Chemical & Engineering Data. DOI: 10.1021/je500331g. [DOI ↗]
  25. Jinli Zhang, Yulong Liu, Nan Meng et al. 2013. "Isobaric Vapor–Liquid Equilibria of Binary Systems (Propyl Acetate + <i>n</i>-Pentanol), (Propyl Acetate + 1-Methyl-1-butanol), and (Propyl Acetate + 3-Methyl-1-butanol) at 101.3 kPa." Journal of Chemical & Engineering Data. DOI: 10.1021/je4007184. [DOI ↗]
  26. José M. Resa, Cristina González, Salomé Ortiz de Landaluce et al. 2001. "Vapor−Liquid Equilibrium of Binary Mixtures Containing Methanol + Propyl Acetate, Methanol + Isopropyl Acetate, Vinyl Acetate + Propyl Acetate, and Vinyl Acetate + Isopropyl Acetate at 101.3 kPa." Journal of Chemical & Engineering Data. DOI: 10.1021/je0100342. [DOI ↗]
  27. "Propyl Acetate." DOI: 10.31003/fcc_f101446_02_01. [DOI ↗]
  28. "Isobaric VaporLiquid-Equilibrium Data Measurement of Toluene with Ethyl Acetate, nPropyl Acetate Iso-propyl Acetate, Iso-butyl Acetate, and Iso-amyl Acetate: Experiments and Modeling." DOI: 10.1021/acs.jced.4c00624.s001. [DOI ↗]
  29. "Specification for n-Propyl Acetate (96 % Grade)." DOI: 10.1520/d3130. [DOI ↗]
  30. "Specification for n-Propyl Acetate (96% Grade)." DOI: 10.1520/d3130-11r26. [DOI ↗]
  31. "Specification for n-Propyl Acetate (96 % Grade)." DOI: 10.1520/d3130-03. [DOI ↗]
  32. "Specification for n-Propyl Acetate (96 % Grade)." DOI: 10.1520/d3130-95. [DOI ↗]
  33. "Specification for n-Propyl Acetate (96 % Grade)." DOI: 10.1520/d3130-11. [DOI ↗]
  34. "Specification for n-Propyl Acetate (96 % Grade)." DOI: 10.1520/d3130-11r19. [DOI ↗]
  35. Anonymous. "Propyl Acetate.". https://doi.org/10.31003/fcc_f101446_02_01. [DOI ↗]
  36. Anonymous. "Isobaric VaporLiquid-Equilibrium Data Measurement of Toluene with Ethyl Acetate, nPropyl Acetate Iso-propyl Acetate, Iso-butyl Acetate, and Iso-amyl Acetate: Experiments and Modeling.". https://doi.org/10.1021/acs.jced.4c00624.s001. [DOI ↗]
  37. Anonymous. "Specification for n-Propyl Acetate (96 % Grade).". https://doi.org/10.1520/d3130. [DOI ↗]
  38. Anonymous. "Specification for n-Propyl Acetate (96% Grade).". https://doi.org/10.1520/d3130-11r26. [DOI ↗]
  39. Anonymous. "Specification for n-Propyl Acetate (96 % Grade).". https://doi.org/10.1520/d3130-03. [DOI ↗]
  40. et al. 2026. "Interfacial polarization enables dual pathways for electrosynthesis of propyl acetate." DOI: 10.1039/d5sc08178e. [DOI ↗]
  41. M. Durga Bhavani, T.S. Krishna, A. Hernandez et al. 2025. "Thermophysical and spectroscopic study of molecular interactions in 1-butyl-3-methylimidazolium tetrafluoroborate + propyl acetate system at ambient temperatures: Experimental and theoretical approach." Chemical Thermodynamics and Thermal Analysis. DOI: 10.1016/j.ctta.2025.100214. [DOI ↗]
  42. 2020. "Propyl acetate/butyronitrile mixture is ideally suited for investigating the effect of dielectric stabilization on (photo)chemical reactions." DOI: 10.1039/d0ra04525j. [DOI ↗]
  43. 2007. "PROPYL ACETATE." Groundwater Chemicals Desk Reference. DOI: 10.1201/9781420009132-346. [DOI ↗]
  44. 1968. "Prevention of the adrenocorticolytic actions of 7,12-dimethylbenz[a]anthracene and 7-hydroxymethyl-12-methylbenz[a]anthracene by beta-diethylaminoethyldiphenyl-n-propyl acetate (SKF 525-A)."
  45. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  46. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  47. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  48. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  49. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  50. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  51. PubMed PMID PubChem. (Metadata fetch failed.) ↗
  52. ZHANG Yuehua, LI Sijing, WANG Ying, HUANG Weiyi, CHEN Qing, YANG Juan. 2025. "Application of gas chromatography internal standard correction factor method in the determination of ethyl acetate content." Zhongguo niangzao. DOI: 10.11882/j.issn.0254-5071.2025.07.040. [DOI ↗]
  53. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  54. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  55. 2020. "Melanocortin receptor-specific peptides." [ChEMBL bioactivity primary lit]
  56. 2019. "Melanocortin receptor-specific peptides." [ChEMBL bioactivity primary lit]
  57. 2016. "Melanocortin receptor-specific heptapeptides." [ChEMBL bioactivity primary lit]
  58. 2014. "Melanocortin receptor-specific peptides." [ChEMBL bioactivity primary lit]
  59. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  60. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  61. Stockdale, A.D., Rostom, A.Y.. 1989. "Clinical Significance of Differences in Bioavailability of Medroxyprogesterone Acetate Preparations." Clinical Pharmacokinetics 16 (3): 129-133. https://doi.org/10.2165/00003088-198916030-00001. [DOI ↗]
  62. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗
  63. Mohsen A. Hedaya. 2003. "Basic Pharmacokinetics." mohsen A. hedaya. ↗
🧪 Assistente di preparazione della soluzione (Smart Prep) MolGod_PREP_2

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📚 Panoramica della letteratura scientifica — CAS 109-60-4MolGod_LITHUB_MAIN
⭐ Risultati principali (letteratura scientifica) 19 publications
🏆 CAS 109-60-4 — multi-criteria ranking (W12): 30% citazioni · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Pragya Verma; Arnulf Rosspeintner; Tatu Kumpulainen (2020) · RSC Advances
    Perché è importante: Open access
    SCORE 7.06 Meccanismo Citations: 3 Open Access DOI ↗ PubMed ↗
  2. #2
    et al. (2026) · Chemical Science
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗ PubMed ↗
  3. #3
    M. Durga Bhavani, T.S. Krishna, A. Hernandez et al. (2025) · Chemical Thermodynamics and Thermal Analysis
    Perché è importante: Recente (2025) · open access
    SCORE 6.25 Analitica Open Access DOI ↗
  4. #4
    Dipak S. Sutar, Nilesh A. Mali, Pravin D. Ghuge (2025) · Journal of Chemical & Engineering Data
    Perché è importante: Recente (2025)
    SCORE 6.1 Meccanismo Citations: 4 DOI ↗
  5. #5
    José M. Resa, Cristina González, Salomé Ortiz de Landaluce et al. (2001) · Journal of Chemical & Engineering Data
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 4.34 Meccanismo Citations: 27 DOI ↗
  6. #6
    Wang J, Du J, Gou X et al. (2024) · JPEN. Journal of parenteral and enteral nutrition
    Perché è importante: Recente (2024)
    SCORE 4 Meccanismo DOI ↗ PubMed ↗
  7. #7
    Api AM, Belsito D, Botelho D et al. (2022) · Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 3.6 Meccanismo DOI ↗ PubMed ↗
  8. #8
    Ye Qi, Yulong Liu, Jingwei Xie et al. (2014) · Journal of Chemical & Engineering Data
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 3.3 Meccanismo Citations: 4 DOI ↗
  9. #9
    et al. (1970) · British Journal of Cancer
    Perché è importante: Open access
    SCORE 3.15 Farmacologia Citations: 1 Open Access DOI ↗ PubMed ↗
  10. #10
    Jinli Zhang, Yulong Liu, Nan Meng et al. (2013) · Journal of Chemical & Engineering Data
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 2.71 Meccanismo Citations: 3 DOI ↗
  11. #11
    (1968)
    Perché è importante: Articolo storico (1968)
    SCORE 2.33 Storica Citations: 5 PubMed ↗
  12. #12
    et al. (2005) · Journal of Chromatography A
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 1.43 Analitica Citations: 2 DOI ↗ PubMed ↗
  13. #13
    (1981)
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 0.8 Analitica PubMed ↗
  14. #14
    (2007) · Groundwater Chemicals Desk Reference
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 0 Meccanismo DOI ↗
  15. #15
    Floyd R. Domer; W. Pinto-Scognamiglio (1964) · Journal of Pharmaceutical Sciences
    Perché è importante: Articolo storico (1964)
    SCORE 0 Storica DOI ↗ PubMed ↗
  16. #16
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 0 Meccanismo DOI ↗
  17. #17
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 0 Meccanismo DOI ↗
  18. #18
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 0 Meccanismo DOI ↗
  19. #19
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 0 Meccanismo DOI ↗
🔬 HPLC — metodi e parametri — CAS 109-60-4MolGod_HPLCHUB_MAIN
📈 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.

REST: /wp-json/molgod/v1/hplc/gradient/109-60-4

📐 Dimensioni della colonna — calcolatore van Deemter N=12,466

Formula: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Dimensions150 × 4.6 mm, 5 µm
Piatti teorici (N)12,466
N a u_opt12,500
HETP (attuale)12.032 µm
Min. HETP12 µm
Velocità lineare (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Contropressione (ΔP)42.1 bar
Tempo di analisi (volume morto)2.49 min
📚 Riferimenti scientifici (Chicago Author-Date)
  1. 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 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. 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 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. 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 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. 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 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/109-60-4

🧪 Fase mobile — matrice di compatibilità MISCIBLE
Componente Nome UV cutoff (nm) P' Rivelatori
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Tampone Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Rivelatore: UV — compatibile con entrambi i solventi.

📚 Riferimenti scientifici (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. 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
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

Guida completa al metodo HPLC Revisione paritaria

Scenari specifici per la molecola, risoluzione dei problemi e riferimenti bibliografici

Molecular Predictor

The predicted parameters for this molecule (CAS 109-60-4) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
4.2 min
Range: 2.94 – 5.46
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 4.896 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

Un vero problema del chimico

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

Come lo risolviamo

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

3

Consumption Calculator

4

Shopping List

One-click add to cart

Calcolatore interattivo

Deep Education

Comprendere la chimica della fase mobile

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

—
Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika——
Total/quarter——

2. Kolumna — z guard vs bez

—
Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj—
Main column lifetime2000 inj500 inj
Columns / quarter——
Guards / quarter——
Downtime wymiany (h)——
Total/quarter——

3. Method development — SOP vs scratch

—
Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)——

4. Fast gradient (high-throughput) — ROI

—
Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift——
Shifts potrzebnych——
Koszt pracy——
Savings——
Total annual savings: —

Domande frequenti

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=102.13, CAS 109-60-4) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

Gradient Problem From The Lab

Identyfikacja unknown impurity peak

Spec limit 0.1%, you see an unknown peak at 0.15%. HRMS gives m/z 287.1123. How to proceed (MS/MS, NMR prep, synthesis)?

Our Gradient Strategy

  • Initial hold 0–2 min @ 5% B — sample adsorbs on the head
  • Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
  • Final hold 15–20 min @ 95% B — elute strongly retained
  • Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#Time%B start%B endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

—
Slope (Δ%B/min)
—
Gradient volume (mL)
—
Dwell vol estimate (mL)
—
k*·t0 (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t0 ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.

Domande frequenti

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla propyl acetate (logP=) → szacunkowe Rt=— min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Column Choice Dilemma

Your First HPLC Analysis Ever

Jesteś na 2. roku chemii. Professor powiedział: "Przeanalizuj tę próbkę kwasu benzoesowego". Nigdy nie używałaś HPLC. W labie stoi Agilent 1260, ale nikt nie wie jak go włączyć.

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

Domande frequenti

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=102.13 (CAS 109-60-4) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Detection Gotcha

Why does my chromatogram look like a cardiogram?

The baseline jumps ±10 mAU, you see peaks but also „humps" between them. Integration is impossible.

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja baseline drift

Alternative Detectors

  • RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
  • ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
  • LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
  • CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

Validation Reality Check

DAD drift podczas 16h sequence

Baseline drift 15 mAU/h. 150 injections in the sequence, with a 7% bias for the peaks towards the end. How to eliminate it?

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) — 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 — 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol — Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) — 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min — 1.0 mL/min
Temperatura 30°C 25°C — 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) — DAD 210/254 nm
Runtime 23 min 30 min — 25 min
Rs (typ.) 2.3 ≥ 2.0 — 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie — Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run — ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Domande frequenti

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla propyl acetate (CAS 109-60-4) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

Prep Mistakes That Ruined The Run

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.
Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Analisi forense — storie reali di fallimenti Lezioni apprese

Veri incidenti di chimici — cosa è successo, cosa ha aiutato, cosa evitare.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
Cosa è successo:

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

💡 Lekcja:

The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5
Cosa è successo:

Day 90 stability pull. 6 batch × 2 repeats. W próbce widzę duplikaty peaków z poprzedniego dnia. OOS opened. 4 dni investigation. Root cause: nie pomylony carry-over, tylko buffer NH4HCO3 zostawiony w systemie weekend = bakterie.

💡 Lekcja:

NIGDY nie zostawiaj buforu w systemie >3 dni. Zawsze flush z 80% ACN/20% H2O przed weekendem. Koszt lekcji: 4 dni pracy + 3 batch release delay.

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 109-60-4). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
L-Lysine HCl – High
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2-Ethylhexanoic Acid
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Ethylene glycol diacetate
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Ethyl acetate
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Propylene glycol monomethyl ether acetate (PMA)
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📄 Certificati di Analisi (CoA) CAS 109-60-4 nessuno MolGod_COA_2

Nessun certificato per questo prodotto nel database.

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

Standard di gestione dei lotti e di certificazione di laboratorio — 13 fonti indipendenti (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients
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📜 Brevetti (metadati pubblici) nessun dato MolGod_PATENT_2

Attualmente non sono stati trovati metadati brevettuali pubblici per questa sostanza in Crossref / OpenAlex. I dati verranno aggiornati automaticamente dopo il prossimo aggiornamento della cache (24h).

📚 Riferimenti (Chicago Author-Date) — fare clic per espandere
  1. Anonymous. "Propyl Acetate.". https://doi.org/10.31003/fcc_f101446_02_01.
  2. Anonymous. "Isobaric VaporLiquid-Equilibrium Data Measurement of Toluene with Ethyl Acetate, nPropyl Acetate Iso-propyl Acetate, Iso-butyl Acetate, and Iso-amyl Acetate: Experiments and Modeling.". https://doi.org/10.1021/acs.jced.4c00624.s001.
  3. Anonymous. "Specification for n-Propyl Acetate (96 % Grade).". https://doi.org/10.1520/d3130.
  4. Anonymous. "Specification for n-Propyl Acetate (96% Grade).". https://doi.org/10.1520/d3130-11r26.
  5. Anonymous. "Specification for n-Propyl Acetate (96 % Grade).". https://doi.org/10.1520/d3130-03.
  6. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  7. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  8. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  9. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  10. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  11. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  12. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  13. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
  14. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  15. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  16. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  17. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/109-60-4?status=active&limit=10

Bibliografia (estesa) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Propyl Acetate.". https://doi.org/10.31003/fcc_f101446_02_01. link [consultato: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Isobaric VaporLiquid-Equilibrium Data Measurement of Toluene with Ethyl Acetate, nPropyl Acetate Iso-propyl Acetate, Iso-butyl Acetate, and Iso-amyl Acetate: Experiments and Modeling.". https://doi.org/10.1021/acs.jced.4c00624.s001. link [consultato: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for n-Propyl Acetate (96 % Grade).". https://doi.org/10.1520/d3130. link [consultato: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for n-Propyl Acetate (96% Grade).". https://doi.org/10.1520/d3130-11r26. link [consultato: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for n-Propyl Acetate (96 % Grade).". https://doi.org/10.1520/d3130-03. link [consultato: 2026-09-23] CC0 (metadata)
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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 121 elementi

Tutte le fonti scientifiche citate negli accordion sopra per il CAS 109-60-4.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.

🗄️ Banche dati scientifiche

  1. NIST. n.d. NIST Chemistry WebBook: CAS 109-60-4. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=109-60-4.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 109-60-4. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 109-60-4. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=109-60-4.

📐 Standard / Linee guida

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 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.

📄 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.

🌐 Siti web

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
  10. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
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  15. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  16. 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.
  17. 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.
  18. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  19. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
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  21. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  22. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  23. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
  24. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
  25. Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
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  27. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  28. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
  29. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
  30. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
  31. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
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  34. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
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  36. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." https://doi.org/10.1021/ac00255a033.
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  38. Dolan, John W.. 2003. "Peak tailing and resolution." https://www.chromatographyonline.com/view/peak-tailing-and-resolution.
  39. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
  40. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH.
  41. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." https://doi.org/10.1016/j.jchromb.2008.10.052.
  42. United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
  43. European Pharmacopoeia Commission. 2024. "2.2.46 Chromatographic Separation Techniques." In European Pharmacopoeia, 11th ed. Strasbourg: Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
  44. International Council for Harmonisation (ICH). 2022. "ICH Q2(R2): Validation of Analytical Procedures." International Council for Harmonisation. https://database.ich.org/sites/default/files/ICH_Q2%28R2%29_Guideline_2022_1130.pdf.
  45. International Council for Harmonisation (ICH). 1996. "ICH Q3A: Impurities in New Drug Substances." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
  46. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
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