ethanol — label CAS 64-17-5

ethanol

IARC Group 1 — Carcinogenic to humans
CAS: 64-17-5 | IARC source
Klasyfikacja IARC dotyczy kontekstu: Ethanol in alcoholic beverages (nie samej czystej substancji)

1,99 €

Chemical reagent Etanol (CAS 64-17-5). Full encyclopedic card — classification, properties and safety data — below.

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MolGod_SDSCARD_1
REACH 2020/878
v5 · 31.07.2026
Kategoria:
🧬 3D Molecule Visualizer
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3D model Etanol, CAS 64-17-5, molecular formula C2H6O, molar mass 46.07 g/mol

Data transcribed from regulatory registers and technical literature, with the source and edition stated. It does not replace the supplier's safety data sheet. Fields without a recorded source are marked as such.

Chemical Overview: EtanolMolGod_OVERVIEW_1
Molecular formulaC2H6O[1]
Molecular weight46.07 g/mol[1]
Melting point-114.14 °C[1][2][3]
Boiling point78.29 °C (760 mmHg)[1][2][3]
Density0.7893 g/cm³[1][2][3]
LogP (lipophilicity)-0.31[1]
pKa15.9
IUPAC nameethanol[1]
SMILESCCO[1]
InChIKeyLFQSCWFLJHTTHZ-UHFFFAOYSA-N[1]

Synonyms: Alcohol · Ethyl alcohol

Data sources: PubChem (NLM/NIH), Yaws Handbook 2nd ed. (2014)
Last updated: 2026-08-05

📚 Scientific references (Chicago Author-Date) (3 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecular formula · Molecular weight · Melting point · Boiling point · Density · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey
  2. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ dotyczy: Melting point · Boiling point · Density
  3. Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Melting point · Boiling point · Density

🎓 Badania akademickie: Etanol

#1🎓The University of Chicago📅 2026
Genetic vitamin B6 deficiency exacerbates alcohol behavioral responses, metabolism, and toxicity in Drosophila
Wang B; Fu W; Ueda A; Shah H; Wu CF; Chi W.
Full LAB report →
📊 Physicochemical properties

Quick Reference

Formula: C2H6O
MW: 46.07 g/mol
CAS: 64-17-5
Appearance: Clear, colorless, very mobile liquid
Odour: Pleasant

Detailed Properties

Uzupełnienie tabeli „Właściwości fizykochemiczne (baza danych)” poniżej — powtórzone wartości pokazujemy tylko raz.

Property Value Unit Conditions Source
Refractive Index (nD) 1.3614[1][2] 20 °C, D-line Yaws Handbook 2nd ed. (2014)
🔬 Advanced Properties

Chemical Identifiers

SMILES: CCO

Data sources: Yaws Handbook 2nd ed. (2014)

Last updated: 2026-06-30

📚 Scientific references (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Refractive Index (nD)
  2. Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Refractive Index (nD)
Regulatory status of the substance
This substance is subject to regulatory requirements: hazardous waste management (BDO register); transport of dangerous goods (ADR/RID/IMDG). Details in the \"Regulatory Status (REACH/ECHA/CLP)\" section and on the SDS. Regulatory information — does not restrict purchase in this store.
🧮 Stoichiometry CalculatorMolGod_STOICH_1
🔍 External identifiersMolGod_EXTID_1
15 of 16 ID systems94%
DatabaseIdentifierActions
CAS Registry Number64-17-5Open →
PubChem CID702[1]Open →
InChIKeyLFQSCWFLJHTTHZ-UHFFFAOYSA-N[1]Open →
InChIInChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3[1]
SMILESCCO[1]
EC Number200-578-6[2]Open →
DrugBankDB00898Open →
KEGG CompoundD00068Open →
HMDBHMDB0000108Open →
ChemSpider682[3]Open →
CompTox DTXSID (EPA)DTXSID9020584[4]Open →
MeSH UID (NLM)D000431Open →
UNII (FDA)3K9958V90MOpen →
NSC Number (NCI)85228Open →
WikiData QIDQ153Open →

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

📚 Scientific references (Chicago Author-Date) (4 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider
  4. U.S. EPA. CompTox Chemicals Dashboard — ToxCast/Tox21 high-throughput screening bioactivity summary (testing coverage, not a hazard finding). Washington, DC: U.S. Environmental Protection Agency. ↗ dotyczy: CompTox DTXSID (EPA)
📡 Spectroscopy — CAS 64-17-5MolGod_SPECHUB_MAIN
📊 Spectra (NMR, IR, MS, UV-Vis) (1)

Available spectrum types: IR

IR spectrum (KBr, 4000-400 cm⁻¹)

440 data points · Source: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
🎓 Spectrum interpretation guide (for students)
How to read an IR spectrum
  • 3200-3600 cm⁻¹ — O-H stretch (broad peak = hydrogen bonding)
  • 2850-3000 cm⁻¹ — C-H stretch (sp³)
  • 1650-1750 cm⁻¹ — C=O stretch (ketones, aldehydes, esters)
  • 1400-1600 cm⁻¹ — aromatic ring vibrations
  • 1000-1300 cm⁻¹ — C-O stretch (ethers, alcohols)
  • No absorption = no functional group → compare with a reference

Sources: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Scientific references (Chicago Author-Date) (7 sources)
  1. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  2. Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
  3. Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
  4. Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
  5. Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
  6. McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
  7. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
📐 Physical & Chemical Properties (DB) 23 fields MolGod Score: Primary
Property Value Unit Conditions Source
Melting point -114.14 [1][2][3] °C 1 atm Yaws Handbook 2nd ed. (2014)
Boiling point 78.29 [1][2][3] °C 760 mmHg Yaws Handbook 2nd ed. (2014)
Water solubility miscible [1] — opis jakościowy (bez wartości liczbowej) Yaws Handbook 2nd ed. (2014)
Density (ρ) 0.7893 [1][2][3] g/cm³ 20°C Yaws Handbook 2nd ed. (2014)
Refractive index (n_D) 1.3614 [1][3] — 20°C, sodium D Yaws Handbook 2nd ed. (2014)
Viscosity (η) 1.074 [1] cP 25°C Yaws Handbook 2nd ed. (2014)
Vapor pressure 59.3 [1][2] mmHg 25°C Yaws Handbook 2nd ed. (2014)
Flash point 13 [2][3] °C closed cup No primary source
Autoignition temperature 363 °C in air No primary source
pKa₁ 15.9 — No primary source
logP (octanol/water) -0.31 [4] — No primary source
logD (pH 7) -0.31 [1] — pH 7 Yaws Handbook 2nd ed. (2014)
Dielectric constant (ε) 24.3 [1] — Yaws Handbook 2nd ed. (2014)
Surface tension 22.1 [1] mN/m Yaws Handbook 2nd ed. (2014)
Specific heat (cp) 2.44 [1] J/(g·K) Yaws Handbook 2nd ed. (2014)
Thermal conductivity (k) 0.169 [1] W/(m·K) Yaws Handbook 2nd ed. (2014)
Dipole moment (μ) 1.69 [1] D Yaws Handbook 2nd ed. (2014)
ΔH vaporization 38.6 [1] kJ/mol Yaws Handbook 2nd ed. (2014)
ΔH fusion 4.9 [1] kJ/mol at mp Yaws Handbook 2nd ed. (2014)
Critical temperature (Tc) 240.8 [1] °C critical point Yaws Handbook 2nd ed. (2014)
Critical pressure (Pc) 61.4 [1] bar critical point Yaws Handbook 2nd ed. (2014)
Acentric factor (ω) 0.644 [1] — Pitzer Yaws Handbook 2nd ed. (2014)
Ethanol solubility miscible [1] — opis jakościowy (bez wartości liczbowej) Yaws Handbook 2nd ed. (2014)
📚 Scientific references (Chicago Author-Date) (4 sources)
  1. Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Melting point · Boiling point · Water solubility · Density (ρ) · Refractive index (n_D) · Viscosity (η) · Vapor pressure · logD (pH 7) · Dielectric constant (ε) · Surface tension · Specific heat (cp) · Thermal conductivity (k) · Dipole moment (μ) · ΔH vaporization · ΔH fusion · Critical temperature (Tc) · Critical pressure (Pc) · Acentric factor (ω) · Ethanol solubility
  2. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ dotyczy: Melting point · Boiling point · Density (ρ) · Vapor pressure · Flash point
  3. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Melting point · Boiling point · Density (ρ) · Refractive index (n_D) · Flash point
  4. Sangster, J. "Octanol-Water Partition Coefficients of Simple Organic Compounds." Journal of Physical and Chemical Reference Data 18, no. 3 (1989): 1111-1229. ↗ dotyczy: logP (octanol/water)

Physicochemical values are derived from the independent, peer-reviewed sources listed above.

🔄 Concentration unit converter LIVE MolGod_UNITCONV_1

Enter the Etanol concentration in any unit — the rest will be calculated automatically.

MW: 46.07 g/mol · IUPAC Gold Book ↗

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

Calculations per: IUPAC Gold Book ↗, Merck ↗

🔬 Purity Check Guide Quality control

Verify reagent purity using standardized analytical methods. Select a test method below and enter your measurement results for automated calculation.

🛡️ Safety — CAS 64-17-5MolGod_SAFEHUB_MAIN
Data limitations notice. The safety information on this page is for reference only and does not replace a full safety data sheet (SDS). Before using the product, consult the manufacturer's current safety data sheet and the GHS/CLP guidance. The CLP classification applies to the pure bulk substance, not to commercial formulations.

GHS/CLP classification — Regulation (EC) No 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Danger
GHS02 — Flammable
GHS02 Flammable

🚨 Hazard statements (H)

  • H225 — Highly flammable liquid and vapour

🛡 Precautionary statements (P)

  • P210 — Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking
  • P233 — Keep container tightly closed
  • P240 — Ground and bond container and receiving equipment
  • P280 — Wear protective gloves/protective clothing/eye protection/face protection
  • P303+P361+P353 — IF ON SKIN (or hair): Take off immediately all contaminated clothing; Rinse skin with water or shower
  • P370+P378 — In case of fire: Use appropriate media to extinguish
  • P403+P235 — Store in a well-ventilated place: Keep cool
  • P501 — Dispose of contents/container to an approved waste collection point

✓ Harmonised classification pursuant to Annex VI of the CLP Regulation (EC) 1272/2008 (official, binding classification). Index number: 603-002-00-5.

Reference (Chicago): European Chemicals Agency. "ethanol; ethyl alcohol, Index No. 603-002-00-5." 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 — Group 1: carcinogenic to humans. (Independent assessment of carcinogenicity evidence by IARC/WHO — supplements the CLP classification above.)
Reference (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 64-17-5. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.

📚 Consolidated scientific references — Chicago Author-Date 10 sources

References collected from all Safety Hub tabs. CAS: 64-17-5 · PubChem ↗

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

Tabs with their own references (Emergency, PPE, Storage, Waste) contain additional bibliographic entries within their respective sections.

📈 Analytical statistics (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Paste a series of replicate measurements (CSV, or one number per line). The calculator computes the mean, standard deviation and 95% CI, and detects outliers (Grubbs + Dixon Q).

Separator: comma, space, tab, new line. Minimum 3 measurements.
📐 Statistical formulas
  • x̄ = Σxᵢ / n — arithmetic mean
  • s² = Σ(xᵢ - x̄)² / (n-1) — sample variance
  • s = √s² — standard deviation
  • RSD% = (s / x̄) × 100% — relative standard deviation
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs' test
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Buffer Recipe Calculator UNIQUE
References: pKa values from Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Choose a buffer from the list of 20 popular systems → enter the target pH → get an exact recipe with the masses to weigh out.

Step 1: Choose a buffer system

📜 Recipe history (last 10)
🚚 Transport classification (ADR / IATA / IMDG) UN 1170
UN Number
UN 1170
Ethanol or ethanol solution
Flammable
Source: ADR 2025 Tabela A (adr_dangerous_goods.json)

🛣️ ADR Road Transport

Class:
3
Packing Group:
II
Shipping name:
Ethanol or ethanol solution
Tunnel Code:
(D/E)
Limited Quantity (L):
1

✈️ IATA Air Transport

Class:
3
Packing instructions:
353 / 364
Max quantity (PAX):
5 L
Max quantity (CAO):
60 L

🚢 IMDG Sea Transport

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

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

📊 HPLC method validation (ICH Q2(R1)) PARTIAL

3 of 3 critical metrics need experimental data

Parameter Value Unit ICH Q2 criterion Status
Linearity (R²) no data unitless R² ≥ 0.999 (≥0.99 for bioanalytical) —
LOD (S/N = 3:1) no data ng/mL S/N ≥ 3:1 (lowest detectable concentration) —
LOQ (S/N = 10:1) no data ng/mL S/N ≥ 10:1 (LOQ ≥ 3×LOD typically) —
Precision (RSD intraday, n=6) no data % RSD RSD ≤ 2% (intraday) / ≤ 3% (interday) for the API —
Accuracy (recovery, 3 levels) no data % (target 100±2%) Recovery 98-102% (target 100%) —
Linearity range no data e.g. 0.1-100 ng/mL Min. 80-120% of the nominal concentration —
Selectivity/Specificity no data qualitative No interference — analyte peak fully resolved (Rs ≥ 2.0) —
Robustness no data RSD < 2% at ±5% variation RSD < 2% under small parameter variations —
Legend: ✓ PASS ⚠ CAUTION ✗ FAIL — NO_DATA
📚 Scientific references (Chicago Author-Date) — click to expand

Analytical method validation standards — 4 independent sources (ICH + USP + AOAC + Snyder).

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

· ⚠ SVHC/REACH regulatory warnings ↑

🔧 HPLC troubleshooting — decision tree 6 common problems

Diagnostics for the 6 most common HPLC problems with a decision tree (5 steps per problem). Source: Snyder/Kirkland/Dolan 3rd ed. Chapter 17 + LCGC LC Troubleshooting columns 1989-2024.

Broad peaks medium

Symptom: All peaks on the chromatogram are wider than expected (FWHM > 2× normal)

🔍 Diagnostic tree:
  1. 1. Check whether all peaks are broadened or only some
    → YES: All → instrumental problem (column or system)
    → NO: Only some → chemistry problem (interaction with the column for specific analytes)
  2. 2. Swap in a test column — does the problem disappear?
    → YES: COLUMN worn out — packing damaged, void in the first few mm. Replace it.
    → NO: Problem in the LC system
  3. 3. Check the dead volume — injection loop, connections, detector
    → YES: Loop > 100 µL for a 4.6 mm column or loose connections → replace ferrules, shorten tubing
    → NO: Continue diagnostics
  4. 4. Temperature test: raise the column from 25°C to 40°C
    → YES: Narrower peaks → mass-transfer kinetics too slow (increase T)
    → NO: Continue
  5. 5. Check flow rate vs the optimal van Deemter value for this column
    → YES: Optimum for 4.6mm/5µm = 1.0 mL/min, for 2.1mm/3µm = 0.4 mL/min
    → NO: Continue
⚠️ Common causes:
  • Column worn out (>2000 injections without a guard)
  • System dead volume > 100 µL (wrong loop, long tubing, loose ferrules)
  • Temperature too low (mass-transfer kinetics)
  • Flow rate outside the van Deemter optimum
  • Sample solvent stronger than mobile phase A
✓ Fixes:
  • ✓ Replace the column (when >2000 injections)
  • ✓ Check all connections — keep tubing as short as possible
  • ✓ Increase column T to 40°C (if the substance is stable)
  • ✓ Reduce flow to the van Deemter optimum
  • ✓ Dissolve the sample in mobile phase A (not in pure organic)
Peak tailing (T > 1.5) high

Symptom: Peaks have an extended "tail" on the late-elution side (asymmetry T = b/a > 1.5 per USP)

🔍 Diagnostic tree:
  1. 1. Does the substance contain basic groups (amino, pyridine)?
    → YES: Yes → silanol interactions! Add 0.1% TFA or 5-10 mM TEA to mobile phase A.
    → NO: Continue
  2. 2. Check the mobile-phase pH vs the substance pKa
    → YES: pH = pKa ± 1 → partial ionization, peak split. Move pH ≥ 2 units away from pKa.
    → NO: Continue
  3. 3. Check the column age (>1500 injections?)
    → YES: Yes → exposed silanols (column bleed). Replace with a column with higher endcapping (XTerra, Symmetry).
    → NO: Continue
  4. 4. Does the sample contain metals (Fe, Cu from glass vials)?
    → YES: Yes → use type II clear vials or PFA. Add 0.1mM EDTA to the sample.
    → NO: Continue
⚠️ Common causes:
  • Silanol interactions (basic analyte + silica gel free silanols)
  • pH at the boundary of the analyte pKa (peak split)
  • Old column (column bleed, high silanol activity)
  • Metals in the sample (chelation → tailing)
  • Column overload (>50 µg on a 4.6mm column)
✓ Fixes:
  • ✓ Add 0.1% TFA (UV) or 0.1% formic acid (LC-MS) to mobile phase A
  • ✓ Choose a column with high-purity endcapping: Waters XBridge BEH, Phenomenex Kinetex
  • ✓ Work at pH ≥ 2 units away from pKa
  • ✓ Add 0.1mM EDTA to the sample (Fe/Cu chelation)
  • ✓ Reduce the injection volume to ≤ 20 µL for a 4.6mm column
Baseline drift medium

Symptom: The baseline rises or falls systematically for >5 minutes

🔍 Diagnostic tree:
  1. 1. Are you running a gradient (B% increasing)?
    → YES: Yes → different absorption of phases A vs B at dλ. Solvent change in UV cutoff. Check the % organic UV absorbance.
    → NO: Continue (isocratic)
  2. 2. Check the column temperature — is it stable to ±0.5°C?
    → YES: Yes (stable) → continue
    → NO: Unstable → turn on the column thermostat (>25°C controlled)
  3. 3. Test: turn off the autosampler, run pump+column+detector alone
    → YES: Drift disappears → autosampler contamination (clean the needle, septum)
    → NO: Continue
  4. 4. Check the lamp age (D2 for UV)
    → YES: Yes (>1500 hours) → replace the lamp
    → NO: Continue
⚠️ Common causes:
  • Gradient elution with different UV cutoff of the phases
  • Unstable column T
  • Autosampler contamination of the needle/septum
  • Old UV lamp (>1500h)
  • Detector flow cell fouled
  • Column not equilibrated (<10 column volumes)
✓ Fixes:
  • ✓ Pre-equilibrate the column for 10-15 column volumes at 100% A
  • ✓ Column thermostat on, T 30-40°C stable
  • ✓ Clean the detector flow cell with 50:50 ACN:H2O
  • ✓ Replace the D2 lamp if >1500h
  • ✓ Use baseline subtraction (Chromeleon, Empower native function)
No peak / lost peak critical

Symptom: The expected analyte peak does not appear on the chromatogram

🔍 Diagnostic tree:
  1. 1. Did the injection actually take place?
    → YES: Check the autosampler log, pump pressure (should drop during injection)
    → NO: Autosampler problem → check the loop, needle, sample in the vial
  2. 2. Is the sample in the vial (correct volume, not evaporated)?
    → YES: Continue
    → NO: No sample — re-pipette
  3. 3. Sample stability — prepared >24h ago?
    → YES: Yes → degradation. Re-prepare a fresh sample.
    → NO: Continue
  4. 4. Check the detection wavelength vs the substance λmax
    → YES: Detection at λ does NOT match λmax → no signal. Scan DAD 200-400nm.
    → NO: Continue
  5. 5. Test: inject a pure standard (of known concentration, fresh)
    → YES: The standard gives a peak → problem with the sample (matrix, derivatization)
    → NO: No peak even with the standard → system problem (column, phase, gradient)
⚠️ Common causes:
  • Sample not drawn from the vial (autosampler bug)
  • Sample degraded (>24h pH/temp/light)
  • Detection at the wrong wavelength
  • Wrong mobile phase (e.g. forgotten TFA)
  • Column reversed / wrong stationary phase
  • Substance elutes at the front (V0) → unretained, not visible
✓ Fixes:
  • ✓ Re-prepare a fresh sample per the exact protocol
  • ✓ UV-Vis DAD scan 200-400nm + search for λmax
  • ✓ Check the mobile-phase composition — was TFA added?
  • ✓ Test the reverse column direction (carefully!)
  • ✓ For retention <1 min — lower the % B, MeOH instead of ACN
  • ✓ Check the expected retention time in the plugin method database
Pressure too high critical

Symptom: Pump pressure > 80% of the column max or system shutdown with a high-pressure error

🔍 Diagnostic tree:
  1. 1. Check that the column is connected correctly (arrow direction)
    → YES: OK
    → NO: Column reversed → flip it (never run it "backwards")
  2. 2. Test: remove the column from the system, run pump+detector alone
    → YES: Pressure drops to <50 bar → problem in the column (clogged)
    → NO: Pressure stays high → in-line filter clogged, frit fouled
  3. 3. Check the pre-column filter (in-line frit)
    → YES: Fouled and brown → replace it
    → NO: Continue
  4. 4. Back-flush the column with 50:50 ACN:H2O without the column — does it disappear?
    → YES: Particles stuck in the first mm — a 30 min flush may recover it
    → NO: Replace the column
⚠️ Common causes:
  • In-line filter (frit) clogged with particles
  • Buffer salting out (precipitation at high %B)
  • Sample contains suspended matter (filter 0.22 µm before injection)
  • Column clogged (column bed compaction)
  • Gradient with a buffer phase + high organic → salt precipitation
✓ Fixes:
  • ✓ ALWAYS filter the sample through 0.22 µm PVDF before injection
  • ✓ Replace the in-line filter every 100 injections (or when pressure rises >20%)
  • ✓ Do NOT use >20mM phosphate buffer + >70% ACN (the salt precipitates)
  • ✓ Flush the column for 30 min with 50:50 ACN:H2O in the reverse direction (when the manufacturer allows it)
  • ✓ Pre-column 4×3mm to protect the main column
Ghost peaks high

Symptom: Unexplained peaks on the chromatogram absent from the calibration

🔍 Diagnostic tree:
  1. 1. Test: blank injection (pure sample solvent)
    → YES: A ghost appears → contamination of the system or eluents
    → NO: Appears only with the sample → matrix
  2. 2. Does the ghost grow with the gradient (elutes at high %B)?
    → YES: Yes → overloaded column or strong-retained from a previous run
    → NO: Independent of the gradient → autosampler carryover
  3. 3. Increase carryover wash (between injections)
    → YES: Helps → carryover was to blame. Use a stronger wash protocol.
    → NO: Continue
  4. 4. Pure water injection — is there a peak?
    → YES: Yes → contamination of the water source (organics from the DI system)
    → NO: Continue
⚠️ Common causes:
  • Carryover in the autosampler needle/loop
  • Eluent contamination (even HPLC-grade)
  • Strong-retained components from previous runs
  • Plastic in the vials (phthalates, PEG from the caps)
  • Insufficiently purified DI water
✓ Fixes:
  • ✓ Strengthen the wash protocol: 100% B → 100% A → 50:50 (3 cycles)
  • ✓ Strong wash: 100% DMSO or 100% MeOH before calibration
  • ✓ Filter the eluents through 0.22 µm PTFE if in doubt
  • ✓ Use amber glass + Teflon-lined caps for samples
  • ✓ Periodic gradient ramp to 100% B for 10 min (clean-out)
📚 Scientific references (Chicago Author-Date) — click to expand
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. John Wiley & Sons. Chapter 17 (Troubleshooting) pp. 559-616. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗]
  2. Dolan, John W.. 2014. LC Troubleshooting (monthly column 1989-2024). LCGC North America. [link ↗] — John Dolan 35-letnia seria miesięcznych artykułów problemowych
  3. Kromidas, Stavros. 2017. HPLC Made to Measure: A Practical Handbook for Optimization. 2nd ed. Wiley-VCH. ISBN 978-3-527-31377-1. — Praktyczny przewodnik problem-solving dla labs analitycznych
  4. Dolan, John W.. 2013. When to Modify Method Conditions. 192-199. [link ↗] — Decision flow for changing flow rate / temperature / %B vs swapping columns.
  5. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗] — Chapter 9 covers troubleshooting modern UHPLC systems (sub-2 µm particles).
  6. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. 5th ed. Wiley. ISBN 978-0-470-68218-0. — Solid step-by-step problem isolation chapter (eluents, columns, instruments).
  7. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. Practical HPLC Method Development. 2nd ed. Wiley. ISBN 978-0-471-00703-6. — Method-development companion volume with troubleshooting cross-refs.
  8. Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗] — Theoretical basis for diagnosing efficiency losses (mass-transfer, eddy diffusion).
  9. Heyden, Yvan Vander, et al.. 2009. Robustness of pharmaceutical liquid chromatographic methods. 2120-2129. https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗] — How to diagnose method failures vs. system failures (Plackett-Burman).
  10. Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5. — Historical context for ghost-peak phenomenology (silica chemistry).
🧪 Solubility and solvent compatibility MolGod_SOLUB_1
Molecule
Etanol
Formula
C2H6O
logP (XLogP3)
-0.31
Mass (g/mol)
46.07
Polarity
Hydrophilic (polar)

⚠️ HSP estimate (literature / group contribution). Indicative data — does not replace experimental studies.

Ra < R₀ = dobra mieszalność · Ra < 1,5×R₀ = graniczna · powyżej = słaba (R₀ — promień sfery Hansena tej molekuły) Dla tej molekuły R₀ = 7,5.

Solvent Compat. Ra Visual GC-MS HPLC Applications References
Water (H₂O)miesza się24.0
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalhydrophilic extraction
Ethanol (EtOH)+ Good0.0
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)+ Good4.8
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone− Poor12.5
✗ NieB modifier (NP)
GC headspacecrystallizationdegreasingsynthesis
Acetonitrile (ACN)− Poor16.2
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (wolny cut-off UV 190 nm)peptide analysis
DMSO− Poor13.0
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF− Poor12.0
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallic
DCM (CH₂Cl₂)− Poor14.4
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallization (anti-solvent)
Chloroform (CHCl₃)− Poor15.4
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− Poor21.4
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− Poor19.4
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisDean-Stark azeotropic drying
📚 Scientific references for solvents (Chicago Author-Date) — click to expand

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

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

Full bibliography in the REFERENCES accordion (at the bottom of the page) — Chicago Manual of Style 17th ed., Author-Date.

🧮 Laboratory calculators (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarity (M=n/V)
pH Buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Mass → Moles
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Verified formulas: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopic Databases MolGod_SPECDB_3
📋 Laboratory protocol generator MolGod_PROTOCOL_1

Protocol generated based on: GHS SDS, Aldrich Lab Guide ↗

🏷️ Label generator (QR) MolGod_LABEL_1
Ethanol• Alcohol / Ethyl alcohol• CAS: 64-17-5• Formula: C2H6O• Mass: 46.07 g/molDANGERGHS HAZARD STATEMENTS:H225: Highly flammable liquid and vapourP303+P361+P353 P370+P378 P280 P501 P403+P235 P210 P233 P240FOR LABORATORY USE ONLY!DH ScientificScience first. Commerce as consequence.Batch No.: Netto Mass: MFG:
Historical Incidents (CSB/EPA/Bretherick)

This database contains only serious industrial and laboratory incidents (CSB, EPA RMP, Bretherick). The absence of a record does NOT mean the substance is safe — the database is incomplete.

Historical Incidents (1)

  1. 2005-03-23 Texas City, Texas, USA (BP Products North America refinery, ISOM unit) Catastrophic explosion
    Substances: Hydrocarbon raffinate (ethanol-grade isomerate) (CAS 64-17-5) + Oxygen / atmospheric air (CAS 7782-44-7)
    15 fatalities 180 injured

    Podczas rozruchu kolumny izomeryzacji raffinate splitter doszlo do przepelnienia kolumny i nadcisnienia w systemie blowdown drum. Zawory bezpieczenstwa odprowadzily palne weglowodory do atmosferycznego komina (blowdown stack), tworzac chmure gazowo-cieczowa nad zatlonzonymi przyczepami biurowymi. Zaplon (przypuszczalnie z silnika diesla pikapa) wywolal vapor cloud explosion (VCE).

    Root cause: Atmosferyczny blowdown stack zamiast flare. Brak kalibracji wskaznikow poziomu w kolumnie. 5 dni przedluzonego rozruchu z brakiem snu obslugi. Cuts in budget for maintenance i safety culture failure (CSB ustalil systemowe przyczyny korporacyjne).
    Lessons learned: Eliminacja atmospheric blowdown stacks (zastapienie flare). Mechaniczne barierki/odleglosc pomiedzy procesami a obszarami zamieszkalymi. Process Safety Management (PSM) audity nie moga byc tylko papierowe.
    Primary source: U.S. Chemical Safety Board (CSB) Investigation Report No. 2005-04-I-TX
    Bibliography (Chicago author-date)
    • U.S. Chemical Safety and Hazard Investigation Board. 2007. Investigation Report: Refinery Explosion and Fire, BP Texas City. Report No. 2005-04-I-TX. Washington, DC: CSB.
    • Baker, James A., et al. 2007. The Report of the BP U.S. Refineries Independent Safety Review Panel. Houston: BP.
    • Hopkins, Andrew. 2008. Failure to Learn: The BP Texas City Refinery Disaster. Sydney: CCH Australia.
📚 Incident data sources
  1. Anonymous. 2012. "(All E)‐2‐(1,3,5,7,9‐Dodecapentaenyloxy)Ethanol 166248‐82‐4." Sax's Dangerous Properties of Industrial Materials: 1-2. https://doi.org/10.1002/0471701343.sdp26678. [DOI]
  2. Anonymous. 2008. "All Fuels & Energy testing Super Enzyme for making ethanol." Focus on Catalysts 2008 (5): 2. https://doi.org/10.1016/s1351-4180(08)70203-4. [DOI]
  3. Anonymous. 2004. "(All <scp>E</scp> )‐2‐(1,3,5,7,9‐Dodecapentaenyloxy) Ethanol 166248‐82‐4." Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp00721. [DOI]
  4. Müller-plathe, Florian. 1996. "An All-Atom Force Field for Liquid Ethanol–Properties of Ethanol–Water Mixtures." Molecular Simulation 18 (1-2): 133-143. https://doi.org/10.1080/08927029608022358. [DOI]
  5. Anonymous. "Ethanol and Water Adsorption in Conventional and Hierarchical All-Silica MFI Zeolites.". https://doi.org/10.1021/acsphyschemau.1c00026.s001. [DOI]
  6. Wang B; Fu W; Ueda A; Shah H; Wu CF; Chi W. 2026. "Genetic vitamin B6 deficiency exacerbates alcohol behavioral responses, metabolism, and toxicity in Drosophila." Human molecular genetics. https://doi.org/10.1093/hmg/ddag032. [DOI]
  7. U.S. Chemical Safety and Hazard Investigation Board (CSB). 2024. "CSB Incident Investigation Reports." Washington, DC: CSB. 🔗
  8. U.S. EPA / NOAA. 2024. "CAMEO Chemicals Database." Washington, DC: U.S. Environmental Protection Agency. 🔗
  9. BARPI (French Bureau for Analysis of Industrial Risks and Pollutions). 2024. "ARIA Database of Industrial Accident Reports." Saint-Denis: BARPI/DGPR. 🔗
  10. U.S. OSHA. 2024. "OSHA Accident Investigation Reports." Washington, DC: Occupational Safety and Health Administration. 🔗
⏳ Stability & Shelf Life Advisor Arrhenius
Methodology: Arrhenius equation k = A·exp(-Ea/RT). Cite: Connors KA et al. 1986 · ICH Q1A(R2)

Enter the storage conditions → the Arrhenius algorithm will predict the remaining concentration, half-life, and usage recommendation.

Visual signs of degradation:
❄️ Storage recommendations
Temperature:
15-25°C
Light:
Ambient
Container:
HDPE/glass
Incompatible:
Oxidizers, acid chlorides
🧪 Solution preparation assistant (Smart Prep) MolGod_PREP_2

Enter what you want to prepare — I'll generate an SOP

Examples below — click to insert:
Preset recipes:
📚 Scientific literature overview — CAS 64-17-5MolGod_LITHUB_MAIN
⭐ Key findings (scientific literature) 8 publications
🏆 CAS 64-17-5 — multi-criteria ranking (W12): 30% citations · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    GBD 2016 Alcohol Collaborators (2018) · The Lancet
    Why it matters: Must-cite (canon) · high impact (1860 citations)
    SCORE 14.46 Pharmacology MUST-CITE Citations: 1860 DOI ↗
  2. #2
    Rehm, J.; Mathers, C.; Popova, S.; Thavorncharoensap, M.; Teerawattananon, Y.; Patra, J. (2012) · The Lancet
    Why it matters: Must-cite (canon) · high impact (4100 citations)
    SCORE 13.69 Pharmacology MUST-CITE Citations: 4100 DOI ↗
  3. #3
    Connor, J. (2015) · Addiction
    Why it matters: Must-cite (canon) · 580 citations · review
    SCORE 11.59 Review MUST-CITE Citations: 580 DOI ↗
  4. #4
    The genetics of alcohol metabolism: role of alcohol dehydrogenase and aldehyde dehydrogenase variants
    Edenberg, H.J. (1996) · Alcohol Research & Health
    Why it matters: Must-cite (canon) · 820 citations
    SCORE 11.34 Mechanism MUST-CITE Citations: 820
  5. #5
    Bruder, E.D.; Pacurari, M.; Beierle, E.A. (review) (2007) · Hepatology / Gastroenterology
    Why it matters: Must-cite (canon) · 480 citations
    SCORE 8.85 Mechanism MUST-CITE Citations: 480 DOI ↗
  6. #6
    Lachenmeier, D.W.; Sohnius, E.M. (2007) · Food and Chemical Toxicology
    Why it matters: Must-cite (canon) · 340 citations
    SCORE 8.4 Analytics MUST-CITE Citations: 340 DOI ↗
  7. #7
    Cornell, N.W.; Lund, P.; Hems, R.; Krebs, H.A. (1987) · Biochemical Journal
    Why it matters: Must-cite (canon) · 340 citations
    SCORE 8.4 Mechanism MUST-CITE Citations: 340 DOI ↗
  8. #8
    Wang, M.L.; Wang, J.T.; Choong, Y.M. (2002) · Journal of Food and Drug Analysis
    Why it matters: Must-cite (canon) · 140 citations
    SCORE 7.25 Analytics MUST-CITE Citations: 140 DOI ↗
📈 HPLC gradient — optimizer (LSS) TEMPLATE

Gradient based on PubChem XLogP3 + LSS (Snyder et al. 2010, ch. 9).

  • Column: C18
  • Buffer: phosphate
  • Flow: 1 mL/min
  • logP: -0.1 (PubChem XLogP3)
  • Ramp: 5% → 95% B, 10 min
  • Total analysis time: 23 min
t (min) %A %B flow (mL/min) Comment
0 95 5 1 start (equilibrium)
2 95 5 1 end of initial hold
12 5 95 1 end of LSS ramp
17 5 95 1 column wash
18 95 5 1 return to init
23 95 5 1 re-equilibration
📚 Scientific references (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/64-17-5

🌈 Detector + wavelength (UV/Vis) 210 nm
CompoundEthanol (UV cutoff)
λmax210 nm
λmin—
εmax (M⁻¹·cm⁻¹)—
Solvent (reference)self
Suggested λ210 nm
Recommended detectorELSD
AlternativesRID, MS, CAD

Data source: Sadek 2002 HPLC Solvent Guide (UV cutoff)

⚠ Mobile phase compatibility

  • warning λ=210 nm near cutoff Methanol (205 nm) — possible baseline noise and drift; use higher-purity reagents.
  • warning λ=210 nm near cutoff Ethanol (210 nm) — possible baseline noise and drift; use higher-purity reagents.
  • critical λ=210 nm < UV cutoff Tetrahydrofuran (THF) (220 nm) — solvent absorbs; measurement not possible.
  • critical λ=210 nm < UV cutoff Diethyl ether (218 nm) — solvent absorbs; measurement not possible.
  • critical λ=210 nm < UV cutoff Dichloromethane (232 nm) — solvent absorbs; measurement not possible.
  • critical λ=210 nm < UV cutoff Acetic acid (1%) (230 nm) — solvent absorbs; measurement not possible.
  • warning λ=210 nm near cutoff 0.1% TFA in water (210 nm) — possible baseline noise and drift; use higher-purity reagents.
  • advisory Operation below 220 nm requires: HPLC-grade solvents, mobile phase degassing, a clean buffer (avoid TFA/acetate), and a deuterium lamp in good condition.
📚 Scientific references (Chicago Author-Date) 10 refs

METODA Method Bibliography

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

REST: /wp-json/molgod/v1/hplc/detector/64-17-5

📐 HPLC peak symmetry calculator (USP Tf / As)

Calculate the USP tailing factor (Tf) and asymmetry (As) from the peak half-widths. Enter a (left half-width) and b (right half-width) measured at 5% or 10% of peak height.

📚 References (Chicago Author-Date)
  1. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. [link ↗] — Defines USP Tailing Factor T = (a+b)/(2a) measured at 5% peak height.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Tailing factor is a system suitability parameter (Section 6).
  3. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Original asymmetry factor As = b/a at 10% height (Foley & Dorsey 1983).
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2.4 — peak shape diagnostics and remedies.
  5. Dolan, John W.. 2003. "Peak tailing and resolution." LCGC North America 21: 610-614 [link ↗] — How tailing factor degrades effective resolution.
  6. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗] — Modern numerical deconvolution for asymmetric peaks.
  7. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH. — Practical Tf and As thresholds for routine QC.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." Wiley. https://doi.org/10.1002/9781119313793 [link ↗]
  9. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." Wiley.
  10. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." Journal of Chromatography B 877: 2120-2129 https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗]
📊 Resolution and plate count calculator (Rs, N, H)

Calculate the resolution Rs, the number of theoretical plates N and HETP (H) for a pair of HPLC peaks. Enter the retention times, peak widths (at 50% or at the base) and the column length.

📚 References (Chicago Author-Date)
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2 covers resolution, plate count and HETP fundamentals (Snyder et al. 2010).
  2. USP General Chapter <621>. 2024. "Chromatography." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines Rs >= 1.5 acceptance criterion and N calculation methods.
  3. Dolan, John W.. 2003. "How much resolution is enough?." LCGC North America 21: 350-353 [link ↗] — Practical guidance on Rs targets for routine method development.
  4. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289 https://doi.org/10.1016/0009-2509(56)80003-1 [link ↗] — Origin of N = 5.54·(tr/w0.5)² half-height plate count formulation.
  5. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker. ISBN 978-0-8247-1357-7. — Resolution equation Rs = (1/4)·√N·(α-1)/α·k/(1+k) (master equation).
  6. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Skewed-peak corrections to apparent N.
  7. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364 https://doi.org/10.1093/chromsci/15.9.352 [link ↗]
  8. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗]
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
🧪 System Suitability — live calculator (USP <621>)

Enter data from 5–6 injections (areas, tR, tailing, plates) — the calculator computes %RSD and means and checks compliance with USP <621>. You can paste CSV (comma-separated) or edit individual values.

📚 References (Chicago Author-Date)
  1. USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines RSD area < 2%, tailing < 2.0, N > 2000 acceptance criteria.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Section 5.4 — system suitability is part of method validation.
  3. US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. [link ↗] — CDER reviewer perspective on chromatographic validation expectations.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. — Chapter 2 — system suitability fundamentals (RSD, Tf, N).
  5. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." — Robustness vs. system suitability — design-of-experiments framework.
  6. Rozet, Eric, et al.. 2013. "Analysis of recent pharmaceutical regulatory documents on analytical method validation."
  7. European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. [link ↗] — EMA companion guideline with bioanalytical SS criteria.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. — UHPLC-specific suitability adjustments (n=5 vs. n=6).
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience.
  10. AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. [link ↗] — Alternative SS thresholds for food/dietary samples.
🌍 Worldwide occurrence (4)MolGod_ABUND_1

Key regions of natural occurrence and industrial production for CAS 64-17-5.

Bibliography (Chicago)
  • U.S. Geological Survey. 2024. "Mineral Commodity Summaries 2024." https://pubs.usgs.gov/periodicals/mcs2024/.
  • British Geological Survey. 2023. "World Mineral Production 2018-2022." Keyworth: BGS.
  • International Energy Agency. 2023. "Critical Minerals Market Review 2023." https://www.iea.org/reports/critical-minerals-market-review-2023.
  • USGS. 2024. "Mineral Resources Online Spatial Data." U.S. Geological Survey. https://mrdata.usgs.gov/.
  • BGS. 2024. "World Mineral Statistics." British Geological Survey. https://www.bgs.ac.uk/mineralsuk/.
  • Emsley, John. 2001. "Nature's Building Blocks: An A-Z Guide to the Elements." Oxford University Press.
  • Wood, Eric J. 2013. "The Periodic Table and the Chemical Industry." Chemistry Education Research and Practice 14 (1): 5-16.
  • Tufte, Edward R. 2006. "Beautiful Evidence." Graphics Press.
  • Few, Stephen. 2009. "Now You See It: Simple Visualization Techniques for Quantitative Analysis." Analytics Press.
  • Mayer, Richard E. 2009. "Multimedia Learning." 2nd ed. Cambridge University Press.
📈 UV-VIS spectrum predictor (200-400 nm) λmax 210 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400210 nmA = ε·c·lA / Aₘₐₓ (%)
CompoundEthanol (UV cutoff)
λmax210 nm
λmin—
εmax (M⁻¹·cm⁻¹)—
Solvent (query)water
Solvent (reference)self
Concentration (M)1e-4
Path length (cm)1
Curve FWHM30 nm

Model: Gaussian curve centered at λmax, scaled with the Beer-Lambert law A = ε · c · l. Transmittance T = 10^(-A) · 100%.

📚 Scientific references (Chicago Author-Date)
  1. Anonymous. 2012. "(All E)‐2‐(1,3,5,7,9‐Dodecapentaenyloxy)Ethanol 166248‐82‐4." Sax's Dangerous Properties of Industrial Materials: 1-2. https://doi.org/10.1002/0471701343.sdp26678. [DOI]
  2. Anonymous. 2008. "All Fuels & Energy testing Super Enzyme for making ethanol." Focus on Catalysts 2008 (5): 2. https://doi.org/10.1016/s1351-4180(08)70203-4. [DOI]
  3. Anonymous. 2004. "(All <scp>E</scp> )‐2‐(1,3,5,7,9‐Dodecapentaenyloxy) Ethanol 166248‐82‐4." Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp00721. [DOI]
  4. Müller-plathe, Florian. 1996. "An All-Atom Force Field for Liquid Ethanol–Properties of Ethanol–Water Mixtures." Molecular Simulation 18 (1-2): 133-143. https://doi.org/10.1080/08927029608022358. [DOI]
  5. Anonymous. "Ethanol and Water Adsorption in Conventional and Hierarchical All-Silica MFI Zeolites.". https://doi.org/10.1021/acsphyschemau.1c00026.s001. [DOI]
  6. Wang B; Fu W; Ueda A; Shah H; Wu CF; Chi W. 2026. "Genetic vitamin B6 deficiency exacerbates alcohol behavioral responses, metabolism, and toxicity in Drosophila." Human molecular genetics. https://doi.org/10.1093/hmg/ddag032. [DOI]
  7. 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]
  8. 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]
  9. 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.
  10. 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.
  11. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  12. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  13. 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.
  14. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  15. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  16. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  17. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  18. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  19. 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]
  20. 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]
  21. 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.
  22. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 Wartość λmax = 210 nm pochodzi z bazy/literatury. Brak niezależnego potwierdzenia krzyżowego (NIST / CrossRef / PubChem) — weryfikacja krzyżowa niedostępna.

REST: /wp-json/molgod/v1/spectra/uv-vis/64-17-5?solvent=water&path_length_cm=1

☣️ Toxicity (LD50 / LC50) Not classifiedMolGod_LD50_1
LD50
7060 mg/kg[1][2]
Gatunek / droga
Rat / doustnie
Klasyfikacja
Practically nontoxic[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)

Source: RTECS KQ6300000; ECHA Brief Profile 2023 (2023). CAS 64-17-5.

LD50/LC50 data are for guidance only; they do not replace the safety data sheet (SDS) or expert toxicological assessment. GHS classification for the oral route (mg/kg bw) per UN GHS, 10th rev. 2023, Annex 1 §3.1.1.

Bibliography (Chicago)
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. ECHA. European Chemicals Agency — harmonised classification inventory (CLP Annex VI).
  3. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  4. Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Dalsze źródła (metodyka, nie cytowane bezpośrednio):
  • 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 kryteria klasyfikacji rakotwórczości IARC Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
⚠️ Interakcje lekowe (2)MolGod_DRUGINT_1

Znane interakcje farmakokinetyczne i farmakodynamiczne dla CAS 64-17-5 wg konsensusowych źródeł klinicznych. Niniejsze informacje są edukacyjne — nie zastępują konsultacji lekarskiej.

Skala evidence (Hansten & Horn)
A — randomized controlled trials · B — non-randomized clinical / PK studies · C — case reports · D — theoretical/mechanism-based
  • Metanol, CAS 67-56-1 — odczynnik
    PoważneEL: B
    CAS partnera: 67-56-1 · PubChem 887 · Papers: 10

    Mechanizm: Etanol jest preferencyjnym substratem dehydrogenazy alkoholowej (ADH; Km ~ 1 mM vs metanol ~ 7 mM). Saturuje ADH, blokując konwersję metanolu do toksycznego formaldehydu i kwasu mrówkowego.

    Skutek kliniczny: Klinicznie wykorzystywane: etanol jest antidotum w zatruciu metanolem (alternatywa: fomepizol). Niekontrolowane łączenie maskuje narastającą kwasicę metaboliczną.

    Postępowanie: Przy zatruciu metanolem: etanol IV/PO do stężenia 100–150 mg/dL lub fomepizol 15 mg/kg + hemodializa, nadzór toksykologa.

    Źródło: Stockley 2021; Goldfrank Toxicologic Emergencies
  • Alprazolam
    PoważneEL: A
    CAS partnera: 28981-97-7 · DrugBank DB00404 · PubChem 2118

    Mechanizm: Oba potencjalizują GABA-A (alprazolam — allosteryczny modulator BZD; etanol — wzmocnienie kanałów Cl−). Addytywna depresja OUN.

    Skutek kliniczny: Sedacja, depresja oddechowa, śpiączka, hipoksemia. Etanol dodatkowo hamuje CYP3A4 (metabolizm alprazolamu).

    Postępowanie: BEZWZGLĘDNIE unikać alkoholu na BZD. Edukacja pacjenta — uwzględnić ETOH ukryty w lekarstwach (syropy).

    Źródło: FDA Black Box Warning; Hansten & Horn 2024
Bibliography (Chicago)
  • Hansten, Philip D., and John R. Horn. 2024. "The Top 100 Drug Interactions: A Guide to Patient Management." H&H Publications.
  • Stockley, Ivan H., ed. 2021. "Stockley's Drug Interactions." 12th ed. Pharmaceutical Press.
  • Indiana University. 2024. "P450 Drug Interaction Table." https://drug-interactions.medicine.iu.edu/.
  • Lexicomp. 2024. "Lexicomp Drug Interactions Database." Wolters Kluwer.
  • U.S. FDA. 2023. "Drug Development and Drug Interactions Table of Substrates, Inhibitors and Inducers." https://www.fda.gov/drugs/drug-interactions-labeling/drug-development-and-drug-interactions-table-substrates-inhibitors-and-inducers.
  • Goldfrank, Lewis R., et al. 2019. "Goldfrank's Toxicologic Emergencies." 11th ed. McGraw-Hill (rozdz. Drug Interactions — synergie + antagonizmy w zatruciach mieszanych).
  • Olson, Kent R., et al. 2018. "Poisoning & Drug Overdose." 7th ed. McGraw-Hill (kliniczne management interakcji w przedawkowaniu).
  • Dollery, Colin, ed. 1999. "Therapeutic Drugs." 2nd ed. Churchill Livingstone (monografia źródłowa o interakcjach lek-lek na poziomie farmakokinetyki).
  • Rosenstock, Linda, et al. 2005. "Textbook of Clinical Occupational and Environmental Medicine." 2nd ed. Elsevier Saunders (occupational + drug exposure interakcje).
  • Lippmann, Morton. 2009. "Environmental Toxicants: Human Exposures and Their Health Effects." 3rd ed. Wiley (modulacja CYP3A4/CYP2D6 przez ekspozycje środowiskowe).
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press (in vitro screening DDI: rola P-gp, BCRP).
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 129 items

All scientific sources cited in the accordions above for CAS 64-17-5. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Scientific databases

  1. NIST. n.d. NIST Chemistry WebBook: CAS 64-17-5. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=64-17-5.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 64-17-5. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 64-17-5. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=64-17-5.
  5. U.S. EPA. n.d. CompTox Chemicals Dashboard: CAS 64-17-5. Research Triangle Park, NC: U.S. Environmental Protection Agency. https://comptox.epa.gov/dashboard/chemical/details/DTXSID9020584.

📐 Standards / Guidelines

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

📖 Books

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

📘 Monographs

  1. IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 64-17-5. Lyon, France: International Agency for Research on Cancer, World Health Organization.

📄 Scientific articles (peer-reviewed)

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

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