Toluene (CAS 108-88-3) è un composto chimico con formula bruta C7H8 e massa molare 92.14 g/mol. Dati chimici da PubChem (National Institutes of Health, USA).

Qual è il numero CAS di Toluene?

Il numero CAS (Chemical Abstracts Service) di Toluene è 108-88-3.

Qual è la formula chimica di Toluene?

La formula bruta di Toluene è C7H8.

Dove acquistare Toluene (CAS 108-88-3)?

Toluene (CAS 108-88-3) è disponibile nel negozio Eapearl Chemical: https://epchems.online/products/toluene/. Le informazioni aggiornate su prezzo e disponibilità sono nella pagina del prodotto.

Toluene

CAS 108-88-3 C7H8 Precursor CLP Danger

Specification

MF	C7H8
Molecular weight	92.14

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

Danger

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

H225 Highly flammable liquid and vapour
H361d Suspected of damaging the unborn child
H304 May be fatal if swallowed and enters airways
H336 May cause drowsiness or dizziness
H373 May cause damage to organs through prolonged or repeated exposure
H315 Causes skin irritation

Precautionary statements (4)

P201 Obtain special instructions before use
P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking
P261 Avoid breathing dust/fume/gas/mist/vapours/spray
P280 Wear protective gloves/protective clothing/eye protection/face protection

European Chemicals Agency. "toluene, Index No. 601-021-00-3." 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.

Frequently asked

What specification do you supply for Toluene?

Grade, purity and packaging for this item are confirmed per inquiry. State the specification you need and the destination market, and we respond with the data sheet and a quotation.

Technical reading on Toluene

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🧬 Visualizzatore di molecole 3D

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 108-88-3MolGod_PROPHUB_MAIN

📊 Proprietà fisico-chimiche

Riferimento rapido

Formula: C₇H₈

MW: 92.14 g/mol

CAS: 108-88-3

Proprietà dettagliate

A supplement to the „Physicochemical properties (database)” table below — repeated values are shown only once.

Proprietà	Valore	Unità	Conditions	Source
Indice di rifrazione (n_D)	1.4961		20 °C, D-line	Reid, Prausnitz, Poling 4th ed. (1987)

🔬 Proprietà avanzate

Identificatori chimici

SMILES: Cc1ccccc1

Fonti dei dati: Reid, Prausnitz, Poling 4th ed. (1987) (ISBN 9780070517998)

Ultimo aggiornamento: non confermata

📐 Proprietà fisico-chimiche (database) 25 campi MolGod Score: Primario

Proprietà	Valore	Unità	Conditions	Source
Punto di fusione	-94.95	°C	1 atm	Reid, Prausnitz, Poling 4th ed. (1987)
Punto di ebollizione	110.63	°C	760 mmHg	Reid, Prausnitz, Poling 4th ed. (1987)
Solubilità in acqua	0.526	g/L	25°C	Reid, Prausnitz, Poling 4th ed. (1987)
Densità (ρ)	0.8669	g/cm³	20°C	Reid, Prausnitz, Poling 4th ed. (1987)
Indice di rifrazione (n_D)	1.4961	—	20°C, sodium D	Reid, Prausnitz, Poling 4th ed. (1987)
Viscosità (η)	0.56	cP	25°C	Reid, Prausnitz, Poling 4th ed. (1987)
Tensione di vapore	28.4	mmHg	25°C	Reid, Prausnitz, Poling 4th ed. (1987)
Punto di infiammabilità	4	°C	closed cup	No primary source
Temperatura di autoaccensione	535	°C	in air	No primary source
UV λmax	261	nm	cyclohexane	No primary source
UV εmax	225	M⁻¹·cm⁻¹	at λmax	No primary source
UV λmax (alt)	208	nm	cyclohexane (E1 band)	No primary source
logP (ottanolo/acqua)	2.73	—		No primary source
logD (pH 7)	2.73	—	pH 7	Reid, Prausnitz, Poling 4th ed. (1987)
Costante dielettrica (ε)	2.38	—		Reid, Prausnitz, Poling 4th ed. (1987)
Tensione superficiale	27.9	mN/m		Reid, Prausnitz, Poling 4th ed. (1987)
Calore specifico (cp)	1.7	J/(g·K)		Reid, Prausnitz, Poling 4th ed. (1987)
Conducibilità termica (k)	0.131	W/(m·K)		Reid, Prausnitz, Poling 4th ed. (1987)
Momento dipolare (μ)	0.36	D		Reid, Prausnitz, Poling 4th ed. (1987)
ΔH di vaporizzazione	38.06	kJ/mol		Reid, Prausnitz, Poling 4th ed. (1987)
ΔH di fusione	6.64	kJ/mol	at mp	Reid, Prausnitz, Poling 4th ed. (1987)
Temperatura critica (Tc)	318.6	°C	critical point	Reid, Prausnitz, Poling 4th ed. (1987)
Pressione critica (Pc)	41.1	bar	critical point	Reid, Prausnitz, Poling 4th ed. (1987)
Fattore acentrico (ω)	0.263	—	Pitzer	Reid, Prausnitz, Poling 4th ed. (1987)
Solubilità in etanolo	miscible	—	qualitative description (no numerical value)	Reid, Prausnitz, Poling 4th ed. (1987)

Panoramica chimica: ToluenMolGod_OVERVIEW_1

Formula molecolare	C₇H₈
Peso molecolare	92.14 g/mol
Punto di fusione	-94.95 °C
Punto di ebollizione	110.63 °C (760 mmHg)
Densità	0.8669 g/cm³
LogP (lipofilia)	2.73
SMILES	`Cc1ccccc1`

Sinonimi: Toluene · Methylbenzene

Fonti dei dati: PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
Ultimo aggiornamento: 2026-09-21

Stato normativo della sostanza

Questa sostanza è soggetta a requisiti normativi: gestione dei rifiuti pericolosi (BDO); precursori / sostanze psicotrope (registro GIS). 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: 108-88-3
Formula molecolare: C7H8
Massa molare: 92.14 g/mol
SMILES: Cc1ccccc1

📚 Scientific literature (1 article)MolGod_LITSCI_1

🔒

Toluene : CAS# 108-88-3 [Spanish]

Filtra:

Ordina:

📡 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

Density: 0.8669 g/cm³ @ 20°C

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

🔍 Identificatori esterniMolGod_EXTID_1

14 su 16 sistemi ID88%

Database	Identificatore	Azioni
CAS Registry Number	108-88-3	Apri →
PubChem CID	1140^[1]	Apri →
InChIKey	YXFVVABEGXRONW-UHFFFAOYSA-N^[1]	Apri →
InChI	InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3^[1]
SMILES	Cc1ccccc1^[1]
EC Number	203-625-9^[2]	Apri →
DrugBank	DB11558	Apri →
KEGG Compound	C01455	Apri →
HMDB	HMDB0034168	Apri →
ChemSpider	1108^[3]	Apri →
MeSH UID (NLM)	D014050	Apri →
UNII (FDA)	3FPU23BG52	Apri →
NSC Number (NCI)	406333	Apri →
WikiData QID	Q15779	Apri →

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

📚 Riferimenti scientifici (Chicago Author-Date) (3 sources)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
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) (7)

★★★★☆ CANONICAL_PAPERS 💰 Paywall (probable) ✓ verificato Win-Shwe, T.T.; Fujimaki, H.. 2014. "Neurotoxicity of toluene." Toxicology Letters. link [consultato: 2026-09-23]
★★★★☆ CANONICAL_PAPERS 💰 Paywall (probable) ✓ verificato Olah, G.A.; Molnár, Á.. 2005. "Hydrocarbon Chemistry — toluene reactions chapter." Wiley. link [consultato: 2026-09-23]
★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Cheng, Lan, Zhang, Qinyan, Jiang, Kai. 2025. "Highly sensitive temperature sensor based on photonic crystal fiber with all-filled toluene." Journal of Optics. https://doi.org/10.1007/s12596-025-02659-x. link [consultato: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Toluene Tolerated Li9.88GeP1.96Sb0.04S11.88Cl0.12 Solid Electrolyte toward Ultrathin Membranes for All-Solid-State Lithium Batteries.". https://doi.org/10.1021/acs.nanolett.2c04140.s001. link [consultato: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-24. link [consultato: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-01r06e01. link [consultato: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-17. link [consultato: 2026-09-23] CC0 (metadata)

📡 Spettroscopia — CAS 108-88-3MolGod_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

🔬 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.

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)…

δ (ppm)	Molteplicità	Integrazione	J (Hz)	Assegnazione
7.17	m	5	—	aromatic H-2,3,4,5,6
2.36	s	3	—	CH3

δ (ppm)	Molteplicità	Integrazione	J (Hz)	Assegnazione
137.80	s	—	—	C-1 (ipso)
129.00	s	—	—	C-2,6 (ortho)
128.30	s	—	—	C-3,5 (meta)
125.40	s	—	—	C-4 (para)
21.40	s	—	—	CH3

Proprietà strutturaliMolGod_STRUCT3D_1

Caricamento dei dati strutturali...

❓ Domande frequenti (3)MolGod_FAQ_1

What is Toluen?

Toluen (CAS 108-88-3) is a chemical compound with the molecular formula C7H8 and a molecular weight of 92.14 g/mol.

Utile?

What is the CAS number of Toluen?

The CAS number for Toluen is 108-88-3.

Utile?

What is the chemical formula of Toluen?

The molecular formula of Toluen is C7H8.

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.

📄 .SDF 📄 .MOL 📈 3D JSON 🌐 Altri formati (PubChem)

Fonte: PubChem, National Library of Medicine (NIH). CID: 1140

🔄 Convertitore di unità di concentrazione LIVE MolGod_UNITCONV_1

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

MW: 92.14 g/mol · IUPAC Gold Book ↗

⚗️ Formule di conversione + citazioni (per formula)

Conversion	Formula	Accuratezza	Source
% (w/v) ↔ molarity	c (mol/L) = (% × 10) / MW	±0.5% rel. when density ≈ 1.0 g/mL	IUPAC (2019)
millimolar ↔ molar	c (mol/L) = mM × 10⁻³	Exact	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)
molarity (mol/L)	c = n/V = (m/MW)/V	±0.1% (depends on MW precision)	IUPAC (2019)
parts per million (mg/L) ↔ molarity	c (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous	±1% (density-independent for dilute solutions)	IUPAC (2019)
mg/mL ↔ molarity	c (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 ↔ molarity	c (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 ↔ molarity	c (mol/L) = mmol/L × 10⁻³	Exact	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)
Celsius ↔ Kelvin	T(K) = t(°C) + 273.15	±0.01 K (ITS-90 scale)	BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit	T(°F) = T(°C) × 9/5 + 32	±0.1 °F	Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity	c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL	±0.1% when ρ known to 3 decimals	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)

📚 Bibliografia (8 fonti autorevoli)

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
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
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
→ International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
→ General rules for physical quantities and units
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
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)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
→ Definitions of mass fraction, molality, normality, ppm, activity
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

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🧪 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

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🔬 Guida al controllo della purezza Controllo qualità

Verifica la purezza del reagente utilizzando metodi analitici standardizzati. Seleziona un metodo di analisi qui sotto e inserisci i risultati delle misurazioni per il calcolo automatico.

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🛡️ Sicurezza — CAS 108-88-3MolGod_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

GHS07 Irritante / nocivo

GHS08 Pericolo per la salute

🚨 Indicazioni di pericolo (H)

H225 — Liquido e vapori facilmente infiammabili.
H361d — Sospettato di nuocere al feto.
H304 — Può essere letale in caso di ingestione e di penetrazione nelle vie respiratorie.
H336 — Può provocare sonnolenza o vertigini.
H373 — Può provocare danni agli organi in caso di esposizione prolungata o ripetuta.
H315 — Provoca irritazione cutanea.

🛡 Consigli di prudenza (P)

P201 — Procurarsi istruzioni specifiche prima dell’uso.
P210 — Tenere lontano da fonti di calore, superfici calde, scintille, fiamme libere o altre fonti di accensione. Non fumare.
P261 — Evitare di respirare la polvere/i fumi/i gas/la nebbia/i vapori/gli aerosol.
P280 — Indossare guanti/indumenti protettivi/Proteggere gli occhi/il viso.

✓ Classificazione armonizzata ai sensi dell'allegato VI del regolamento CLP (CE) 1272/2008 (classificazione ufficiale, vincolante). Numero indice: 601-021-00-3.

Riferimento (Chicago): European Chemicals Agency. "toluene, Index No. 601-021-00-3." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

⚠ IARC — Gruppo 3: non classificabile quanto alla cancerogenicità per l'uomo (valutato dall'IARC). (Valutazione indipendente delle evidenze di cancerogenicità da parte di IARC/WHO — integra la classificazione CLP soprastante.)

Riferimento (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 108-88-3. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

Classificazione dall'elenco locale MOL-GOD (snapshot) — non verificata rispetto all'elenco IARC corrente. Verifica

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: 108-88-3 · PubChem ↗

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
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
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
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
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
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).

Risultati delle misurazioni:

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

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

Toluen

Formula

C7H8

logP (XLogP3)

2.70

Massa (g/mol)

92.14

Polarità

Idrofoba (apolare)

⚠️ 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	GC-MS	HPLC	Applications	Riferimenti
Water (H₂O)	0.526 g/L (pomiar)	43.2	✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	− Scarsa	19.4	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	− Scarsa	23.8	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	− Scarsa	11.4	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	− Scarsa	17.9	✗ Nie	B (RP) (RP)	HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis	Aguilar, M.I. ↗NIST ↗CRC ↗Snyder & Kirkland ↗Reichardt 2011 ↗GESTIS ↗
DMSO	− Scarsa	17.1	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	~ Media	7.8	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	+ Buona	6.4	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	+ Buona	4.1	✓ Tak	N/A (toxic) (N/A)	NMR (CDCl3)lipid extraction (Folch method)NP-TLC	IARC Monographs ↗NIST ↗IARC 73 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Hexane	+ Buona	6.7	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	+ Buona	0.0	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

Fonti: PubChem (NIH) · Hansen Solubility Database

📚 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)

NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
IAPWS — IAPWS Release on Static Dielectric Constant of Water
Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
GESTIS — GESTIS Substance Database — Water

Ethanol (EtOH)

NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
CRC — CRC Handbook — Ethanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
Smallwood — Handbook of Organic Solvent Properties — Ethanol
GESTIS — GESTIS Substance Database — Ethanol

Methanol (MeOH)

NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
CRC — CRC Handbook — Methanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
GESTIS — GESTIS Substance Database — Methanol

Acetone

NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
CRC — CRC Handbook — Acetone physical & thermodynamic constants
Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
Smallwood — Handbook of Organic Solvent Properties — Acetone
GESTIS — GESTIS Substance Database — Acetone

Acetonitrile (ACN)

NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
CRC — CRC Handbook — Acetonitrile constants
Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
GESTIS — GESTIS Substance Database — Acetonitrile

DMSO

NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
GESTIS — GESTIS Substance Database — DMSO

THF

NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
Smallwood — Handbook of Organic Solvent Properties — THF
GESTIS — GESTIS Substance Database — Tetrahydrofuran

DCM (CH₂Cl₂)

NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
GESTIS — GESTIS Substance Database — Dichloromethane

Chloroform (CHCl₃)

NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
GESTIS — GESTIS Substance Database — Chloroform

n-Hexane

NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
GESTIS — GESTIS Substance Database — n-Hexane

Toluene

NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
IARC 71 — IARC Monograph 71 — Toluene
Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
Smallwood — Handbook of Organic Solvent Properties — Toluene
GESTIS — GESTIS Substance Database — Toluene

Teoria della solubilità (applicata nella previsione della compatibilità):

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).
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.
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
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.
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.
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.
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).
PubChem Compound Database — CAS 108-88-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

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

🌐 Hansen Solubility Sphere (3D)

Quanto più vicino alla molecola (sfera rossa), tanto migliore è il solvente. · Avanzato: etichette + griglia + assi + pulsazione.

La tua molecola

Dobra (Ra < R₀)

Graniczna (Ra < 1,5×R₀)

Poor (Ra ≥ 1.5×R₀)

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.

📚 Data sources HSP + Ra

Cheng, Lan, Zhang, Qinyan, Jiang, Kai. 2025. "Highly sensitive temperature sensor based on photonic crystal fiber with all-filled toluene." Journal of Optics. https://doi.org/10.1007/s12596-025-02659-x. [DOI ↗]
Anonymous. "Toluene Tolerated Li9.88GeP1.96Sb0.04S11.88Cl0.12 Solid Electrolyte toward Ultrathin Membranes for All-Solid-State Lithium Batteries.". https://doi.org/10.1021/acs.nanolett.2c04140.s001. [DOI ↗]
Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-24. [DOI ↗]
Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-01r06e01. [DOI ↗]
Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-17. [DOI ↗]
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Additive Group Contributions. 4th ed. Amsterdam: Elsevier. [DOI ↗]
Stefanis, Eirini, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29 (2): 568–585. [DOI ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton: CRC Press. [DOI ↗]
Hansen Solubility Database — hansen-solubility.com
PubChem — pubchem.ncbi.nlm.nih.gov

Metodo: Group Contribution (GC) — stima rapida di δD/δP/δH da logP in assenza di dati sperimentali. Accuratezza ±2 MPa^½. Per maggiore precisione → software HSPiP.

Hansen Solubility Parameters:

δD: 18 MPa^0.5

δP: 1.4 MPa^0.5

δH: 2 MPa^0.5

⚗️ Verifica la compatibilità della reazione MolGod_RXNCOMP_1

Verifica se Toluen 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

ppm → mg/L

Temperature C↔F↔K

Formule verificate: IUPAC Gold Book ↗, DOI ↗

📊 Database di spettri spettroscopici MolGod_SPECDB_3

¹H NMR NMRShiftDB ↗ IR NIST WebBook ↗ MS MoNA ↗ UV-Vis SDBS Japan ↗ MS (NIST) NIST MS ↗ NMR (SDBS) SDBS NMR ↗ JP Monograph Farmacopea JP ↗ WHO INN WHO Model ↗ DOAJ Open Access ↗

📋 Generatore di protocolli di laboratorio MolGod_PROTOCOL_1

Concentrazione target

Volume (mL)

Iniziali

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

🏷️ Generatore di etichette (QR) MolGod_LABEL_1

Concentration

Data di preparazione

Iniziali

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.

✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=92)✗ REOS (MW=92)✓ Lead-like Ro3

Proprietà	Valore	Valutazione
Absorption (GI)	alto	✓
Permeabilità BBB	sì (attraversa)
Biodisponibilità (Daina 2017)	55%
CYP450 profile	CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Allerte PAINS	0	✓
Allerte Brenk	0	✓
pKa (pH 7.4)	—
⚠ Tossicologia (pkCSM):risposta pkCSM non valida
hERG (cardiotox.)	—
Substrato P-gp	—
Mutagenicità Ames	—
DILI (epatotox.)	—
LogS (solub. acq.)	—

Fonti (metodologia ADMET)

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.
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.
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.
Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
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.
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.
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.
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.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
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.
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.
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.
Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
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.
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.
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.
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.
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.
Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
Zou X, Kim T, Luo ZW et al. 2025. "Chemobiological synthesis of benzene, toluene, ethylbenzene, and xylene from glucose or glycerol." Proceedings of the National Academy of Sciences of the United States of America. DOI: 10.1073/pnas.2509568122. [DOI ↗]
Cheng, Lan, Zhang, Qinyan, Jiang, Kai. 2025. "Highly sensitive temperature sensor based on photonic crystal fiber with all-filled toluene." Journal of Optics. https://doi.org/10.1007/s12596-025-02659-x. [DOI ↗]
2022. "NIOSH skin notation profile: 2,4-toluene diisocyanate (2,4-TDI), 2,6-toluene diisocyanate (2,6-TDI), 2,4- and 2,6-toluene diisocyanate mixture." DOI: 10.26616/nioshpub2022117. [DOI ↗]
"Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock." DOI: 10.1520/d5606-24. [DOI ↗]
"Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock." DOI: 10.1520/d5606-01r06e01. [DOI ↗]
"Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock." DOI: 10.1520/d5606-17. [DOI ↗]
"Formation of Polycyclic Aromatic Hydrocarbons in Fuel-Rich Oxidation of Toluene, Toluene/Dimethyl Ether Blend, and Toluene/Oxymethylene Ether3 Blend." DOI: 10.1021/acs.energyfuels.4c02611.s002. [DOI ↗]
"Formation of Polycyclic Aromatic Hydrocarbons in Fuel-Rich Oxidation of Toluene, Toluene/Dimethyl Ether Blend, and Toluene/Oxymethylene Ether3 Blend." DOI: 10.1021/acs.energyfuels.4c02611.s004. [DOI ↗]
"Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock." DOI: 10.1520/d5606-98. [DOI ↗]
"Formation of Polycyclic Aromatic Hydrocarbons in Fuel-Rich Oxidation of Toluene, Toluene/Dimethyl Ether Blend, and Toluene/Oxymethylene Ether3 Blend." DOI: 10.1021/acs.energyfuels.4c02611.s001. [DOI ↗]
Anonymous. "Toluene Tolerated Li9.88GeP1.96Sb0.04S11.88Cl0.12 Solid Electrolyte toward Ultrathin Membranes for All-Solid-State Lithium Batteries.". https://doi.org/10.1021/acs.nanolett.2c04140.s001. [DOI ↗]
Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-24. [DOI ↗]
Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-01r06e01. [DOI ↗]
Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-17. [DOI ↗]
Luo YH, Yang CC, Wu SC et al. 2025. "A novel agent, p-toluenesulfonamide, in the management of malignant pleural effusions." Lung cancer (Amsterdam, Netherlands). DOI: 10.1016/j.lungcan.2025.108814. [DOI ↗]
Hashemi F, Hoepner L, Hashemi H et al. 2025. "Prenatal exposure to benzene, toluene, ethylbenzene, and xylene (BTEX) and the risk of autism spectrum disorders in children aged 16-37 months: A prospective cohort study." Environmental pollution (Barking, Essex : 1987). DOI: 10.1016/j.envpol.2025.126700. [DOI ↗]
Kim YK, Kwon SY, Seo YS et al. 2024. "Application of static headspace GC-MS for detection of residual trichloroethylene and toluene solvents in β-cyclodextrin." Food research international (Ottawa, Ont.). DOI: 10.1016/j.foodres.2024.115292. [DOI ↗]
"Toluene : CAS# 108-88-3 [Spanish]."
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 ↗]
Saito AM, Oyarzún AP, Hyman MR et al. 2025. "Toluene-2-monooxygenase expression and trichloroethene oxidizing activity of Burkholderia vietnamiensis G4 grown on benzyl alcohol and benzyl esters." Applied microbiology and biotechnology. DOI: 10.1007/s00253-025-13569-0. [DOI ↗]
Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
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 ↗]
PubMed PMID nchem.1797-comp1. (Metadata fetch failed.) ↗
PubMed PMID NATSYNTH-21080150B-comp2q. (Metadata fetch failed.) ↗
PubMed PMID NATSYNTH-22040599-comp1a. (Metadata fetch failed.) ↗
PubMed PMID PubChem. (Metadata fetch failed.) ↗
Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
E. J. Hoffman, United States. Bureau of Mines, United States Bureau of Mines. 2018. "The Nitration Of Toluene." Franklin Classics. ↗
Marco C. Palminteri. 2013. "Toluene." Nova Science Publishers, Incorporated. ↗
2019. "Methods for treating pulmonary emphysema using substituted 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid (benzyl-cyano-methyl)-amides inhibitors of Cathepsin C." [ChEMBL bioactivity primary lit]
2017. "Methods for treating pulmonary emphysema using substituted 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid (benzyl-cyano-methyl)-amides inhibitors of cathepsin C." [ChEMBL bioactivity primary lit]
2015. "Substituted 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid (benzyl-cyano-methyl)-amides inhibitors of Cathepsin C." [ChEMBL bioactivity primary lit]
Boots Pure Drug Company.. 1964. "Toluene-p-sulphonamide and toluene-o/p-sulphonamide." Boots Pure Drug Company. ↗
Boots Pure Drug Company.. 1964. "Toluene-p-sulphonyl chloride." Boots Pure Drug Company. ↗
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.
Levitt, David. 2024. "Pharmacokinetics/pharmacodynamics of glucocorticoids: modeling the glucocorticoid receptor dynamics and dose/response of commonly prescribed glucocorticoids." ADMET and DMPK. https://doi.org/10.5599/admet.2414. [DOI ↗]
Notario, Dion, Munzir, Angela Marietha, Novella, Yulina, Hananta, Linawati. 2024. "Impact of lactoferrin supplementation on cotrimoxazole pharmacokinetics: A preliminary clinical investigation." ADMET and DMPK. https://doi.org/10.5599/admet.2358. [DOI ↗]
ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
Sridharan, Kannan, Al Banna, Rashed, Husain, Aysha. 2021. "Evaluation of pharmacokinetics of warfarin from validated pharmacokinetic-pharmacodynamic model." ADMET and DMPK. https://doi.org/10.5599/admet.909. [DOI ↗]
Cabana, Bernard E.. 1984. "Bioavailability and Pharmacokinetics in Drug Development." Pharmacokinetics: 113-132. https://doi.org/10.1007/978-1-4613-2799-8_12. [DOI ↗]
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. ↗

⏳ Consulente di stabilità & durata di conservazione Arrhenius

Inserisci le condizioni di conservazione → l'algoritmo di Arrhenius prevedrà la concentrazione residua, il tempo di dimezzamento e la raccomandazione d'uso.

Segni visivi di degradazione:

❄️ Raccomandazioni di conservazione

Temperature:: 15-25°C
Light:: Ambient
Container:: HDPE/glass
Incompatible:: Strong oxidizers

🧪 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 108-88-3MolGod_LITHUB_MAIN

⭐ Risultati principali (letteratura scientifica) 6 publications

🏆 CAS 108-88-3 — multi-criteria ranking (W12): 30% citazioni · 20% recency · 20% topic · 15% historical · 15% open access.

#1

Friedel-Crafts alkylation of toluene

Friedel, C.; Crafts, J.M. (review) (1979) · Organic Reactions

Perché è importante: Must-cite (canone) · wysoki impact (1480 citations)

SCORE 11.76 Meccanismo MUST-CITE Citations: 1480 DOI ↗
#2

Neurotoxicity of toluene

Win-Shwe, T.T.; Fujimaki, H. (2014) · Toxicology Letters

Perché è importante: Must-cite (canone) · 260 citations · rassegna

SCORE 8.45 Rassegna MUST-CITE Citations: 260 DOI ↗
#3

Hydrocarbon Chemistry — toluene reactions chapter

Olah, G.A.; Molnár, Á. (2005) · Wiley

Perché è importante: Must-cite (canone) · 340 citations

SCORE 8.4 Meccanismo MUST-CITE Citations: 340 DOI ↗
#4

Toluene disproportionation: industrial process and catalysts

Cesar, R.; Loureiro, C.; Maia, R. (2010) · Catalysis Reviews

Perché è importante: Must-cite (canone) · 140 citations

SCORE 8.05 Industria MUST-CITE Citations: 140 DOI ↗
#5

The effects of toluene on the central nervous system

Filley, C.M.; Halliday, W.; Kleinschmidt-DeMasters, B.K. (2007) · Journal of Neuropathology and Experimental Neurology

Perché è importante: Must-cite (canone) · 380 citations

SCORE 7.74 Farmacologia MUST-CITE Citations: 380 DOI ↗
#6

Toluene exposure: blood, breath and urine biological monitoring

Brugnone, F.; Perbellini, L.; Romeo, L.; Bianchin, M.; Tonello, A. (1991) · International Archives of Occupational and Environmental Health

Perché è importante: Must-cite (canone) · 120 citations

SCORE 6.25 Farmacologia MUST-CITE Citations: 120 DOI ↗

Tag	TF	DF	IDF	Score
toluene	5	4	1.336	6.682
benzene toluene	2	2	1.847	5.172
toluene ethylbenzene	2	2	1.847	5.172
ethylbenzene xylene	2	2	1.847	5.172

🔬 HPLC — metodi e parametri — CAS 108-88-3MolGod_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: 2.7 (PubChem XLogP3)
Ramp: 27% → 95% B, 15 min
Tempo totale di analisi: 28 min

t (min)	%A	%B	flow (mL/min)	Commento
0	73	27	1	avvio (equilibrio)
2	73	27	1	fine mantenimento iniziale
17	5	95	1	fine rampa LSS
22	5	95	1	lavaggio della colonna
23	73	27	1	ritorno a init
28	73	27	1	riequilibrazione

📚 Riferimenti scientifici (Chicago Author-Date)

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).
Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
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.
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.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
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.
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 ↗]
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).
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
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/108-88-3

📐 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).

Dimensions	150 × 4.6 mm, 5 µm
Piatti teorici (N)	12,466
N a u_opt	12,500
HETP (attuale)	12.032 µm
Min. HETP	12 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)

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.
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).
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.
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.
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).
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.
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).
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.
Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/108-88-3

🧪 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)

Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
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
Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
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
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
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
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
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

🌈 Rivelatore + lunghezza d'onda (UV/Vis) 261 nm

Composto	Toluene
λ_max	261 nm
λ_min	250 nm
ε_max (M⁻¹·cm⁻¹)	225
Solvente (riferimento)	cyclohexane
λ suggerita	261 nm
Rivelatore raccomandato	PDA/DAD
Alternatives	UV, MS

Fonte dei dati: Pavia 2014, ch. 5

📚 Riferimenti scientifici (Chicago Author-Date) 10 refs

METODA Bibliografia del metodo

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

REST: /wp-json/molgod/v1/hplc/detector/108-88-3

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 108-88-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

7.95 min

Range: 5.57 – 10.34

confidence: medium

Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min

UV λ_max

210 nm

confidence: medium

No strong chromophore detected → 210 nm uniwersalne

Concentration

0.5 mg/mL

= 5.427 mM

confidence: high

Safe linear range detektora UV (nie przekroczy 1.5 AU)

Buffer pH

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.

1. Selezione della fase mobile Solventi, gradi di purezza, lista degli acquisti

Un vero problema del chimico

Why does my chromatogram look like a cardiogram?

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

Come lo risolviamo

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

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

Consumption Calculator

Numero di campioni:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Shopping List

One-click add to cart

Calcolatore interattivo

Numero di campioni:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Deep Education

Comprendere la chimica della fase mobile

Why Acetonitrile vs Methanol?

Property	Acetonitrile (ACN)	Methanol (MeOH)
Viscosity (20°C)	0.37 cP	0.59 cP (+59%)
Back Pressure	~150 bar	~210 bar (+40%)
UV Cutoff	190 nm	205 nm
Elution Strength	Stronger	Weaker
Price (typical)	115 PLN/L	70 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.

Samples per quarter

Chemist hourly rate (PLN)

Column price (PLN)

1. Solwenty — ACN vs MeOH

—

	Nasza (ACN)	Alternatywa (MeOH)
Cena/L	115 PLN	70 PLN
Runtime/sample	23 min	32 min (+40%)
Back pressure	150 bar	210 bar
Solwent/sample	~130 mL	~180 mL
Koszt/sample	~5 PLN	~4.5 PLN
Czas/sample	23 min	32 min
Czas pracy chemika	—	—
Total/quarter	—	—

2. Kolumna — z guard vs bez

—

	Nasza (z guard)	Bez guard
Guard column	200 PLN / 100 inj	—
Main column lifetime	2000 inj	500 inj
Columns / quarter	—	—
Guards / quarter	—	—
Downtime wymiany (h)	—	—
Total/quarter	—	—

3. Method development — SOP vs scratch

—

	Nasza (SOP template)	Custom dev
Initial setup	1 h (use template)	40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)	8 h	24 h
Dokumentacja	2 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/sample	5 min	23 min
Samples/8h shift	—	—
Shifts potrzebnych	—	—
Koszt pracy	—	—
Savings	—	—

Total annual savings: —

Domande frequenti

Can I use distilled water instead of HPLC grade? +

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

ACN vs MeOH — which to choose? +

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 toluene (logP=) — ACN czy MeOH? +

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=92.14, CAS 108-88-3) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

How much buffer to add to 1 L of water for 10 mM NH₄HCO₃? +

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

2. Ottimizzazione del gradiente Timeline, slope, retention control

Gradient Problem From The Lab

Transfer metody z HPLC na UHPLC

Your HPLC 4.6×250mm 5μm method works. You have to make a UHPLC version 2.1×50mm 1.7μm. How to scale it (Neue/Jorgenson)?

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 end	Duration	Slope (Δ%B/min)	Step

Slope & Dwell Volume Test

Flow rate (mL/min)

Gradient time (min)

%B start

%B end

—

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 k_w − 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

Jakie Rt przewidywane dla toluene na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla toluene (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

How to set the starting %B in the gradient? +

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

Dlaczego linear gradient a nie step? +

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

Source: Snyder Seminar

3. Selezione della colonna C18, particle size, dimensions

Column Choice Dilemma

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.

Recommended Columns

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

Waters XBridge C18

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

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

Co to guard column i czy warto? +

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 vs C8 — which one when? +

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

Dla MW=92.14 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=92.14 (CAS 108-88-3) use a standard C18 100 Å column.

Source: Phenomenex Guide

4. Impostazioni di rivelazione UV wavelength, bandwidth, response

Detection Gotcha

First gradient — what to do step by step

You click Method Editor and see 10 empty time/%B rows. Where to start? How many points to enter?

DAD Settings

Parameter	Value	Why
Wavelength	210 nm (primary) + 254 nm (aromatic)	Uniwersalne dla COOH/C=O
Bandwidth	4 nm	Balance of sensitivity vs selectivity
Response time	0.5 s	Zgodne z peak width ~5 s
Reference λ	360 nm, bw 100 nm	Kompensacja 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.

5. Validazione del metodo SST, precision, accuracy, robustness

Validation Reality Check

High-throughput screening 100+ samples/day

Lab QC — 100 samples a day. 23 min per sample = 38h (impossible). You need a fast method <5 min + column switcher.

USP <621> + ICH Q2(R1) Criteria

Parameter	Acceptance	Formula
Resolution (Rs)	≥ 2.0	2(t_R2 − t_R1) / (w₁ + w₂)
Tailing factor (Tf)	≤ 1.5	W_0.05 / (2·f)
Plates (N)	≥ 5000	16·(t_R / w)²
RSD (6 injections)	≤ 2.0%	σ / μ × 100%
Linearity (R²)	≥ 0.9990	80–120% 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 (R_s) &geq; 2.0
Tailing factor (T_f) &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

Co to system suitability test (SST)? +

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

Source: USP Online

What if Rs=1.9 (fail)? +

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

Spec limits for toluene — how to establish them? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla toluene (CAS 108-88-3) 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. Preparazione del campione Dilution, filtration, storage

Prep Mistakes That Ruined The Run

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

Sample Prep Protocol

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

7. Download e risorse PDF method, SOP template, validation protocols

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.

Incorrect integration — publication rejected

Kasia M., PhD Analytical Chemistry, UJ 2025-06-03 Poziom 4/5

Cosa è successo:

Submission to JPBA. Reviewer 2: „Peak at 12.4 min shows manual integration, but baseline slope suggests co-elution". I had to revalidate the whole method. 3 months of delay.

💡 Lekcja:

Manual integration = a red flag for reviewers. Solve CO-ELUTION in methods dev, not in integration. Optimise the gradient instead of force-fitting the peak.

Ask about this method

Ciao — sono addestrato su tutti gli scenari, le FAQ e la letteratura per questo metodo. Chiedimi qualsiasi cosa.

Share your scenario

Do you have experience with this method? A problem you solved? A mishap you want to spare others? Write to us — after moderator approval it will appear here as „real case".

🔄 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 108-88-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.

🧪

Ethyl ether

Ta sama kategoria · Ta sama kategoria produktu

🧪

LABSA 96%

Ta sama kategoria · Ta sama kategoria produktu

Perchloroethylene (PCE)

Ta sama kategoria · Ta sama kategoria produktu

Phthalic anhydride (MA)

Ta sama kategoria · Ta sama kategoria produktu

Triethylene Diamine

Ta sama kategoria · Ta sama kategoria produktu

📄 Certificati di Analisi (CoA) CAS 108-88-3 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).

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
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
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
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
International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
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)
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 ↗]
United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
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
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

📈 Predittore dello spettro UV-VIS (200-400 nm) λ_max 261 nm MolGod_UVVIS_1

Composto	Toluene
λ_max	261 nm
λ_min	250 nm
ε_max (M⁻¹·cm⁻¹)	225
Solvente (query)	water
Solvente (riferimento)	cyclohexane
Concentration (M)	1e-4
Lunghezza del cammino ottico (cm)	1
FWHM della curva	22 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)

Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

🔍 Conferma tramite fonti indipendenti SINGLE λ_max = 276 nm (1 sources, ±5 nm)

🗃️ database Kim, Sunghwan, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. https://doi.org/10.1093/nar/gkac956. UV spectrum data for CAS 108-88-3 sourced from Hazardous Substances Data Bank (HSDB). PubChem CID: 1140. Accessed 2026. λ=276 nm
🔬 peer-reviewed Khan, Sulaiman, Newport, David, Le Calvé, Stéphane. 2019. "Development of a Toluene Detector Based on Deep UV Absorption Spectrophotometry Using Glass and Aluminum Capillary Tube Gas Cells with a LED Source." Micromachines 10 (3): 193. https://doi.org/10.3390/mi10030193. [DOI]
📚 textbook Anonymous. 1989. "Some Applications of Uv and Vis Spectrophotometry." Studies in Analytical Chemistry: 260-303. https://doi.org/10.1016/b978-0-444-98882-9.50012-8. [DOI]
📚 textbook Anonymous. 1989. "Basis of Spectrophotometry in the Uv and Vis Regions." Studies in Analytical Chemistry: 13-46. https://doi.org/10.1016/b978-0-444-98882-9.50005-0. [DOI]

REST: /wp-json/molgod/v1/spectra/uv-vis/108-88-3?solvent=water&path_length_cm=1

☣️ Tossicità (LD50 / LC50) GHS Cat 5 — Molto bassaMolGod_LD50_1

LD50

5000 mg/kg^[1]^[2]

Gatunek / droga

Rat / doustnie

Klasyfikacja

Slightly toxic^[3]^[4]

Skala GHS (Acute Toxicity, oral, mg/kg bw):

Cat 1 (≤5)

Cat 2 (5–50)

Cat 3 (50–300)

Cat 4 (300–2000)

Cat 5 (2000–5000)

Fonte: RTECS XS5250000; U.S. EPA IRIS Toluene 2005 (2005). CAS 108-88-3.

I dati LD50/LC50 hanno valore puramente indicativo; non sostituiscono la scheda di dati di sicurezza (SDS) né la valutazione di un esperto tossicologo. Classificazione GHS per la via orale (mg/kg bw) secondo UN GHS, 10ª rev. 2023, Annex 1 §3.1.1.

Bibliography (Chicago)

NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
U.S. EPA. Integrated Risk Information System (IRIS). Washington, DC: U.S. Environmental Protection Agency.
United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.

Further sources (methodology, not cited directly):

U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per IARC carcinogenicity classification criteria Group 1/2A/2B).
Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).

🧮 Ceny hurtowe (B2B)MolGod_BULK_1

Bulk orders? Contact us.

📜 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

Cheng, Lan, Zhang, Qinyan, Jiang, Kai. 2025. "Highly sensitive temperature sensor based on photonic crystal fiber with all-filled toluene." Journal of Optics. https://doi.org/10.1007/s12596-025-02659-x.
Anonymous. "Toluene Tolerated Li9.88GeP1.96Sb0.04S11.88Cl0.12 Solid Electrolyte toward Ultrathin Membranes for All-Solid-State Lithium Batteries.". https://doi.org/10.1021/acs.nanolett.2c04140.s001.
Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-01r06e01.
Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-24.
Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-17.
World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
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.
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.
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.
Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
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.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
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/108-88-3?status=active&limit=10

Bibliografia (estesa) (5)

★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Cheng, Lan, Zhang, Qinyan, Jiang, Kai. 2025. "Highly sensitive temperature sensor based on photonic crystal fiber with all-filled toluene." Journal of Optics. https://doi.org/10.1007/s12596-025-02659-x. link [consultato: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Toluene Tolerated Li9.88GeP1.96Sb0.04S11.88Cl0.12 Solid Electrolyte toward Ultrathin Membranes for All-Solid-State Lithium Batteries.". https://doi.org/10.1021/acs.nanolett.2c04140.s001. link [consultato: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-24. link [consultato: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-01r06e01. link [consultato: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for Toluene for Toluene Diisocyanate (TDI) Feedstock.". https://doi.org/10.1520/d5606-17. link [consultato: 2026-09-23] CC0 (metadata)

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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 122 elementi

Tutte le fonti scientifiche citate negli accordion sopra per il CAS 108-88-3.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.

🗄️ Banche dati scientifiche

NIST. n.d. NIST Chemistry WebBook: CAS 108-88-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=108-88-3.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 108-88-3. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
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.
PubChem. n.d. PubChem Compound Summary: CAS 108-88-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=108-88-3.

📐 Standard / Linee guida

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.
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.
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.
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.
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.
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.
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.
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.
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

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

📘 Monographs

IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 108-88-3. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

📄 Articoli scientifici (peer-reviewed)

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.
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

ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
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.
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.
ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
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.
ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
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Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
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Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
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Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
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Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." https://doi.org/10.1093/chromsci/47.8.645.
USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. https://database.ich.org/sites/default/files/ICH_Q2-R2_Document_Step4_Guideline_2023_1101.pdf.
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.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183.
Dolan, John W.. 2003. "Peak tailing and resolution." https://www.chromatographyonline.com/view/peak-tailing-and-resolution.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH.
Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." https://doi.org/10.1016/j.jchromb.2008.10.052.
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/.
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.
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.
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.
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.
Kolthoff, Izaak Maurits, and Philip J. Elving, eds. 1978. Treatise on Analytical Chemistry, Part I: Theory and Practice. 2nd ed. New York: Wiley-Interscience.
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Christian, Gary D., Purnendu K. Dasgupta, and Kevin A. Schug. 2014. Analytical Chemistry. 7th ed. Hoboken, NJ: Wiley.
EURACHEM/CITAC. 2012. "Quantifying Uncertainty in Analytical Measurement." 3rd ed. EURACHEM/CITAC Guide CG 4. https://www.eurachem.org/images/stories/Guides/pdf/QUAM2012_P1.pdf.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." John Wiley & Sons. https://doi.org/10.1002/9780470508183.
Dolan, John W.. 2003. "How much resolution is enough?." https://www.chromatographyonline.com/view/how-much-resolution-enough.
USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. https://www.fda.gov/media/74954/download.
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European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-bioanalytical-method-validation_en.pdf.
Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. https://doi.org/10.1002/9780470087954.
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Tossicità riproduttiva (Repr.):	Repr. 2
Codici H (CMR):	`H361d`
ECHA CLP (EC 1272/2008), Annex VI, ATP 23; 2026-07-07 (Index 601-021-00-3)

CL₅₀ (pesci):	`5.5 mg/L (Oncorhynchus kisutch, 96 h, flow-through)`
CE₅₀ (Daphnia):	`3.78 mg/L (Daphnia magna, 48 h)`
CE₅₀ (alghe):	`12.5 mg/L (Pseudokirchneriella subcapitata, 72 h; US EPA ECOTOX, static, non-GLP)`
NOEC (pesci):	`1.4 mg/L (Oncorhynchus kisutch, 40 d)`
NOEC (invertebrati):	`0.74 mg/L (Ceriodaphnia dubia, 7 d)`
LOEC (pesci):	`2.8 mg/L (Oncorhynchus kisutch, 40 d)`
LOEC (invertebrati):	`2.76 mg/L (Ceriodaphnia dubia, 7 d)`
Fattore di bioconcentrazione (BCF):	`90 L/kg`
PNEC:	`0.68 mg/L (freshwater / marine / intermittent); 13.61 mg/L (STP); 16.39 mg/kg (freshwater & marine sediment, dw); 2.89 mg/kg (soil, dw)`
DNEL:	`192 mg/m³ (worker, long-term inhalation, systemic — derived from IOELV 50 ppm per REACH Appendix R.8-13); 384 mg/kg bw/day (worker, long-term dermal, systemic)`
Mobilità nel suolo:	`537 Pa·m³/mol (25 °C) · log Koc = 2,31 (≈ 204 L/kg); Koc 37–178 L/kg (EU RAR/ATSDR)`

RfD (chronic, oral):	`8 x 10 ^-2 mg/kg-day` ^{[EPA IRIS]}
RfC (chronic, inhal.):	`5 mg/m^3`

NIOSH REL (TWA):	`100 ppm` ^[NIOSH]
OSHA PEL (TWA):	`200 ppm` ^[OSHA]
Note: reproductive hazard, SKIN

91		100%
92		73%
51		16%
65		14%
39		12%
50		11%
63		10%

Toluene

Specification

Hazard classification

Frequently asked

Technical reading on Toluene

Diethylene glycol: uses and the identity risk

What diethyl carbonate is actually bought for

sec-Butyl acetate: when to specify it

Triethylene glycol in gas dehydration: a field guide

Related products

Ethanol

Epichlorohydrin

N-Heptane

Riferimento rapido

Proprietà dettagliate

Identificatori chimici

Bibliografia (estesa) (7)

IR — infrarosso in trasformata di Fourier

MS — spettrometria di massa (EI 70eV)

1H NMR (CDCl3)

13C NMR (CDCl3)

Identificazione dello spettro MS

① Seleziona la concentrazione

② Volume finale

③ Solvente

🚨 Indicazioni di pericolo (H)

🛡 Consigli di prudenza (P)

🧬 Classificazione di cancerogenicità IARC

⚠️ Classificazione CMR (ECHA CLP / EC 1272/2008)

🌍 Ecotossicologia e destino ambientale (SDS sez. 8/12)

🏛️ EPA IRIS — Dosi di riferimento

⚠️ Limiti di esposizione professionale (NIOSH REL / OSHA PEL)

🔬 Limiti di esposizione professionale (PubChem × NIOSH/OSHA)

⚠️ Classificazione armonizzata CLP (ECHA Annex VI)

ℹ️ Notifiche GHS dei fornitori (autoclassificazione — non vincolanti)

🥽 PPE — Dispositivi di protezione individuale

🩹 Primo soccorso

Passo 1: Scegli un sistema tampone

Passo 2: Parametri del tampone

Passo 3: La tua ricetta

Procedura passo passo:

🧮 Calcolatore di solubilità

Solubilità vs Temperatura

🌐 Hansen Solubility Sphere (3D)

Hansen Solubility Parameters:

🧪 Calcolatore di miscele di solventi

🔬 Metodi analitici raccomandati

🤖 Generator metod

📚 Metodi dal database

💬 Metodi inviati dagli utenti

📥 Esportazione metodi

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

Segni visivi di degradazione:

Inserisci cosa vuoi preparare — genererò una SOP

📊 Guida completa al metodo HPLC Revisione paritaria

📈 Molecular Predictor

⚠ Un vero problema del chimico

Why does my chromatogram look like a cardiogram?

✅ Come lo risolviamo

Exact Solvent List

Grade Explanations

Consumption Calculator

Results

Shopping List

🔧 Calcolatore interattivo

Results

📚 Deep Education

Comprendere la chimica della fase mobile

Why Acetonitrile vs Methanol?

Van Deemter Equation Impact

Buffer Selection: Why NH₄HCO₃?

💵 Cost Savings Calculator

1. Solwenty — ACN vs MeOH

Guida completa al metodo HPLC Revisione paritaria

Molecular Predictor

Un vero problema del chimico

Come lo risolviamo

Calcolatore interattivo

Deep Education

Cost Savings Calculator

Domande frequenti

Gradient Problem From The Lab

Our Gradient Strategy

Gradient Visualizer

Snyder-Dolan LSS Model

Domande frequenti

Column Choice Dilemma

Recommended Columns

Column Lifetime Rules

Domande frequenti

Detection Gotcha

DAD Settings

Alternative Detectors

Validation Reality Check

USP <621> + ICH Q2(R1) Criteria

Pre-Flight SST Checklist

Regulatory Compliance

Method Comparison Matrix

Interactive Troubleshooting Tree

Domande frequenti

Prep Mistakes That Ruined The Run

Sample Prep Protocol

Why Filter 0.22 μm?

Analisi forense — storie reali di fallimenti Lezioni apprese

Ask about this method

Share your scenario