styrene — label CAS 100-42-5

styrene

IARC Group 2A — Probably carcinogenic to humans
CAS: 100-42-5 | IARC source

3,99 €

Chemical reagent Styren (CAS 100-42-5). Full encyclopedic card — classification, properties and safety data — below.

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v4 · 21.07.2026
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🧬 3D Molecule Visualizer
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3D model Styrene, CAS 100-42-5, molecular formula C8H8, molar mass 104.15 g/mol
Chemical Overview: StyreneMolGod_OVERVIEW_1
Molecular formulaC8H8
Molecular weight104.15 g/mol
Melting point-30.6 °C
Density0.91 g/cm³
LogP (lipophilicity)2.9
IUPAC namestyrene
SMILESC=CC1=CC=CC=C1
InChIKeyPPBRXRYQALVLMV-UHFFFAOYSA-N

Synonyms: STYRENE · Ethenylbenzene · 100-42-5 · Phenylethylene · Vinylbenzene

Data sources: PubChem (NLM/NIH)
Last updated: 2026-11-10

🎓 Badania akademickie: Styrene

#1🎓Institute for Biophysical Chemistry and Center for Biomolecular Magnetic Resonan📅 2026
Detection of an Antagonist Bound to the Neurokinin a Receptor in Styrene-Maleic Acid Lipid Particles by (19)F Ultrafast…
Seidl S; Patra AP; Li C; Becker-Baldus J; Kaiser S; Reinhart C.
Full LAB report →
#2🎓Daegu Gyeongbuk Institute of Science and Technology (DGIST)📅 2026
Biotransformation of Acrylonitrile-Butadiene-Styrene Using Brevibacillus nitrificans isolated from Effective Microorganisms
Maidarjav A; Nyamjav I; Lee E; Jeon S; Kim HR; Cho JH.
Full LAB report →
#3🎓School of Basic Medicine📅 2026
Enrichment and Preservation of Urine Metabolites Using Styrene Divinylbenzene Reversed Phase Sulfonate (SDB-RPS) Disks for Enhanced Biomarker Discovery…
Wang A; Xu J; Sun J; Ma J; Wang L; Liu X.
Full LAB report →
#4🎓Li Ka Shing Institute of Health Sciences📅 2026
Novel bacterium Enterocloster sp. M3 promotes colorectal tumorigenesis via the production of the carcinogen styrene
Zeng Y; Huang Y; Ye S; Lau EYT; Chiu MC; Fenske L.
Full LAB report →
#5🎓College of Science📅 2025
Synthesis and characterization of Fe(II)- and Cr(II)-complexes with isatin-aryl hydrazone ligand as bio-reactive reagents and effective catalysts for…
Adam MSS.
Full LAB report →
#6🎓Faculty of Chemistry📅 2025
Photopolymerization of Styrene-Naphthalenediimide Monomer: Formation of Pattern and Electrochromism
Nowacki M; Hoffmann M; Wałęsa-Chorab M.
Full LAB report →

SCIENTIFIC RESEARCH

[1]PubMed2026
Whole-genomic and transcriptomic analyses elucidate p-cresol and styrene degradation metabolism in Rhodococcus opacus 1CP
Kumaran S; Heine T; Gröning JAD; Schlömann M; Albersmeier A; Busche T. 2026. "Whole-genomic and transcriptomic analyses elucidate p-cresol and styrene degradation metabolism in Rhodococcus opacus 1CP.
Faculty for Biology and Biotechnology
Go to full study ↗
[2]EuropePMC2025
Re-assessment of the risks to public health related to the genotoxicity of styrene present in plastic food contact…
EFSA Panel on Food Contact Materials (FCM), Claude L, Crebelli R, Da Silva M, Grob K, Lampi E, Milana MR, Pronk M, Ščetar M, Theodoridis G, Van Hoeck E, Waegeneers N, Bolognesi C, Di Consiglio E, Meng
Go to full study ↗
[3]PubMed2025
Influence of lipid saturation on the structural properties of styrene maleic acid lipid nanoparticles (SMALPs)
Okorafor EA; Gordon EA; Sahu ID; Shah MZ; Konkolewicz D; Lorigan GA. 2025. "Influence of lipid saturation on the structural properties of styrene maleic acid lipid nanoparticles (SMALPs)." Biochimica
Miami University
Go to full study ↗
📊 Physicochemical properties

Quick Reference

Formula: C8H8
MW: 104.15 g/mol
CAS: 100-42-5
Appearance: Colorless to yellowish, oily liquid
Odour: Characteristic, sweet, balsamic, almost floral odor that is extremely penetrating
Odour: Characteristic, sweet, balsamic, almost floral odor that is extremely penetrating

Detailed Properties

Property Value Unit Conditions Source
Density (ρ) 0.9100 g/cm³ 20 °C (68 °F)
Melting Point (mp) -30.60 °C (-23.1 °F) decomp.
Boiling Point (bp) 293 to 295 °F at 760 mmHg (NTP, 1992) PubChem (NIH/NLM) ↗
Flash Point 88 °F (NTP, 1992) PubChem (NIH/NLM) ↗
Vapor Pressure 4.3 mmHg at 59 °F ; 9.5 mmHg at 86 °F; 10 mmHg at 95 °F (NTP, 1992) PubChem (NIH/NLM) ↗
Water Solubility less than 1 mg/mL at 66 °F (NTP, 1992) PubChem (NIH/NLM) ↗
Viscosity (η) 0.696 cP at 25 °C (77 °F) PubChem (NIH/NLM) ↗
Refractive Index (nD) Index of refraction: 1.5440 at 25 °C (77 °F) PubChem (NIH/NLM) ↗
🔬 Advanced Properties

Chemical Identifiers

SMILES: C=CC1=CC=CC=C1
InChI: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
InChIKey: PPBRXRYQALVLMV-UHFFFAOYSA-N

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

Last updated: 2026-06-30

Regulatory status of the substance
This substance is subject to regulatory requirements: hazardous waste management (BDO register). 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
13 of 16 ID systems81%
DatabaseIdentifierActions
CAS Registry Number100-42-5Open →
PubChem CID7501Open →
InChIKeyPPBRXRYQALVLMV-UHFFFAOYSA-NOpen →
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
SMILESC=CC1=CC=CC=C1
EC Number202-851-5Open →
KEGG CompoundC07083Open →
HMDBHMDB0034240Open →
ChemSpider7220Open →
MeSH UID (NLM)D020058Open →
UNII (FDA)44LJ2U959VOpen →
NSC Number (NCI)62785Open →
WikiData QIDQ28917Open →

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

📡 Spectroscopy — CAS 100-42-5MolGod_SPECHUB_MAIN
📊 Spectra (NMR, IR, MS, UV-Vis) (1)

Available spectrum types: IR

IR spectrum (KBr, 4000-400 cm⁻¹)

488 data points · Source: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
📋 Peak assignment table
Type Position Intensity Assignment
IR 402.49 0.5 —
IR 409.45 0.6 —
IR 416.41 0.7 —
IR 423.37 0.7 —
IR 430.33 0.7 —
IR 437.29 0.7 —
IR 444.25 0.8 —
IR 451.21 0.8 —
IR 458.17 0.9 —
IR 465.13 0.9 —
IR 472.1 0.9 —
IR 479.06 0.9 —
IR 486.02 0.9 —
IR 492.98 0.9 —
IR 499.94 0.9 —
IR 506.9 0.9 —
IR 513.86 1 —
IR 520.82 1 —
IR 527.78 1 —
IR 534.74 1 —
🎓 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) (9 sources)

📚 The book bibliography is awaiting generation. Curated general textbooks are available below; CAS-specific Google Books can be fetched from the admin panel.

  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) 7 fields MolGod Score: No source
Property Value Unit Conditions Source
Melting point -30.60 °C decomp.
Boiling point rozkłada się — przed wrzeniem (decomp.)
Water solubility 0.300 g/L 25°C
Density (ρ) 0.9100 g/cm³ 20°C
Flash point 31.00 °C closed cup
Autoignition temperature 490.00 °C in air
logP (octanol/water) 2.900 — 25°C
📚 Scientific references (Chicago Author-Date) (12 sources)
  1. Haynes, William M., ed. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press/Taylor & Francis. ISBN 978-1-032-55554-4. ↗
  2. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  3. Yaws, Carl L. 2014. The Yaws Handbook of Physical Properties for Hydrocarbons and Chemicals. 2nd ed. Oxford: Gulf Professional Publishing.
  4. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
  5. Marrero, J., and R. Gani. 2001. "Group-Contribution Based Estimation of Pure Component Properties." Fluid Phase Equilibria 183–184: 183–208. ↗
  6. Joback, K. G., and R. C. Reid. 1987. "Estimation of Pure-Component Properties from Group-Contributions." Chemical Engineering Communications 57 (1–6): 233–243. ↗
  7. Sangster, J. 1997. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry. Chichester: Wiley. ISBN 978-0-471-97397-3.
  8. Mannhold, Raimund, and Han van de Waterbeemd. 2001. "Substructure and Whole Molecule Approaches for Calculating Log P." Journal of Computer-Aided Molecular Design 15 (4): 337–354. ↗
  9. Perrin, Ditlev D., Boyd Dempsey, and E. P. Serjeant. 1981. pKa Prediction for Organic Acids and Bases. London: Chapman and Hall. ISBN 0-412-21090-5.
  10. Constantinou, Leonidas, and Rafiqul Gani. 1994. "New Group Contribution Method for Estimating Properties of Pure Compounds." AIChE Journal 40 (10): 1697–1710. ↗
  11. Ertl, Peter, Bernhard Rohde, and Paul Selzer. 2000. "Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties." Journal of Medicinal Chemistry 43 (20): 3714–3717. ↗
🔄 Concentration unit converter LIVE MolGod_UNITCONV_1

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

MW: 104.15 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 ↗

Solvent compatibilityMolGod_SOLV_1

Estimate based on water solubility and logP. Indicative data — does not replace experimental studies.

SolventCompatibilityNotesReferences
Water- PoorlogP indicates lipophilicity
EtOH~ ModeratePartial solubility
Acetone~ ModeratePartially compatible
DCM+ GoodDCM — good for nonpolar compounds
DMSO~ ModerateDMSO dissolves most organic compounds
THF+ GoodTHF — broad solubility range
Hexane+ GoodHexane — ideal for nonpolar compounds
CHCl3+ GoodCHCl3 — good for moderately polar and nonpolar compounds

Data sources for logP/solubility: logP: 2.90

📚 Scientific references for solvents (Chicago Author-Date) — click to expand

Each solvent is supported by 5 independent scientific sources (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/GESTIS). Full citations below.

Water · NIST CAS lookup ↗
  1. Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
  2. International Association for the Properties of Water and Steam (IAPWS). 1997. "Release on the Static Dielectric Constant of Ordinary Water Substance." IAPWS R8-97. [link ↗]
  3. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
  4. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. https://doi.org/10.1201/9781420006834. [link ↗]
  5. IFA. n.d. "Water." GESTIS Substance Database. Institut für Arbeitsschutz der Deutschen Gesetzlichen Unfallversicherung. Accessed April 25, 2026. [link ↗]
EtOH · NIST CAS lookup ↗
  1. Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
  2. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
  3. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. https://doi.org/10.1002/9780470508183. [link ↗]
  4. Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. https://doi.org/10.1016/B978-0-340-64578-9.X5000-9. [link ↗]
  5. IFA. n.d. "Ethanol." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
Acetone · NIST CAS lookup ↗
  1. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
  4. Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
  5. IFA. n.d. "Acetone." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
DCM · NIST CAS lookup ↗
  1. National Institute of Standards and Technology. n.d. "Methane, dichloro- (CAS 75-09-2)." NIST Chemistry WebBook, SRD 69. Accessed April 25, 2026. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. International Agency for Research on Cancer. 1999. "Dichloromethane." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 71: 251–315. [link ↗]
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
  5. IFA. n.d. "Dichloromethane." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
DMSO · NIST CAS lookup ↗
  1. Wypych, George. 2019. Handbook of Solvents. Volume 1: Properties. 3rd ed. Toronto: ChemTec Publishing. https://doi.org/10.1016/C2018-0-02235-3. [link ↗]
  2. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
  3. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  4. National Institute of Standards and Technology. n.d. "Methane, sulfinylbis- (CAS 67-68-5)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  5. IFA. n.d. "Dimethyl sulfoxide." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
THF · NIST CAS lookup ↗
  1. Armarego, Wilfred L. F., and Christina Li Lin Chai. 2009. Purification of Laboratory Chemicals. 6th ed. Oxford: Butterworth-Heinemann. https://doi.org/10.1016/B978-1-85617-567-8.50003-3. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. National Institute of Standards and Technology. n.d. "Furan, tetrahydro- (CAS 109-99-9)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  4. Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
  5. IFA. n.d. "Tetrahydrofuran." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
Hexane · NIST CAS lookup ↗
  1. National Institute of Standards and Technology. n.d. "Hexane (CAS 110-54-3)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. [link ↗]
  4. Agency for Toxic Substances and Disease Registry. 1999. Toxicological Profile for n-Hexane. Atlanta, GA: U.S. Department of Health and Human Services. [link ↗]
  5. IFA. n.d. "n-Hexane." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
CHCl3 · NIST CAS lookup ↗
  1. International Agency for Research on Cancer. 1999. "Chloroform." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 73: 131–182. [link ↗]
  2. National Institute of Standards and Technology. n.d. "Methane, trichloro- (CAS 67-66-3)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  3. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
  5. IFA. n.d. "Chloroform." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
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. Boca Raton, FL: CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + Ra formula.
  3. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  5. PubChem Compound Database — CAS 100-42-5 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.

🛡️ Safety — CAS 100-42-5MolGod_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
GHS07 — Irritant / harmful
GHS07 Irritant / harmful
GHS08 — Health hazard
GHS08 Health hazard

🚨 Hazard statements (H)

  • H226 — Flammable liquid and vapour
  • H361d — Suspected of damaging the unborn child
  • H332 — Harmful if inhaled
  • H372 — Causes damage to organs through prolonged or repeated exposure
  • H315 — Causes skin irritation
  • H319 — Causes serious eye irritation

🛡 Precautionary statements (P)

  • P203 — Obtain, read and follow all safety instructions before use
  • P261 — Avoid breathing dust/fume/gas/mist/vapours/spray
  • P273 — Avoid release to the environment

✓ Harmonised classification pursuant to Annex VI of the CLP Regulation (EC) 1272/2008 (official, binding classification). Index number: 601-026-00-0.

Reference (Chicago): European Chemicals Agency. "styrene, Index No. 601-026-00-0." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress. Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

⚠ IARC — Group 2A: probably carcinogenic to humans. (Independent assessment of carcinogenicity evidence by IARC/WHO — supplements the CLP classification above.)
Reference (Chicago): IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 100-42-5. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/. (Accessed 2026-11-12.)
Classification from the local MOL-GOD list (snapshot) — unverified against the current IARC list. Verify

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: 100-42-5 · 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)
🔬 HPLC/GC methods (2 methods)
📄
Comparative effects of high hydrostatic pressure versus thermal processing on quality attributes and volatile profiles in non-concentrated and concentrated tomato juice
HPLCFood Chemistry: X202685% ✓OAResearch method (specificity, robustness)
Column: C18, 5 μm
Phase: mobile phase was used, comprising 87% water (eluent A) and 13% acetonitrile…
Detection: MS
Flow: 0.50 mL/min
Temp.: 50.0 °C
Inj.: 1 μL
Gradient: elution program was as follows: 0–3 min, linear gradient from 5%…
Wang X, Liu C, Zheng Y, Li S, Hu X, Zhu Z. Comparative effects of high hydrostatic pressure versus thermal processing on quality attributes and volatile profiles in non-concentrated and concentrated tomato juice. Food Chemistry: X. 2026;37:104186. doi:10.1016/j.fochx.2026.104186
🔗 DOI🏠 PMC📄 PDF
High hydrostatic pressure (HHP) is a commercial non-thermal technology for fruit juice, but the interactive effects of prior evaporation concentration and subsequent HHP pasteurization on juice quality have not been systematically evaluated. In this study, the effects of HHP and thermal processing on quality attributes and volatile compounds of both non-concentrated and concentrated tomato juice were comprehensively investigated using HPLC, LC–MS, and GC–MS. The results demonstrated that thermal processing caused significantly greater degradation of color, all-trans-lutein, all-trans-β-carotene, and ascorbic acid than HHP in both juice types. By contrast, total lycopene, total phenols, and caffeic acid remained stable across all processing conditions. Furthermore, the concentration step significantly altered the volatile profile of tomato juice and exerted a cumulative effect on the changes induced by subsequent HHP or HTST treatment. Collectively, these findings confirm that HHP offers distinct advantages for lightly concentrated tomato juice, thereby providing a theoretical basis for its production.
High hydrostatic pressureConcentrationTomato juiceAntioxidant componentsVolatile profile
📄
Impact of Vehicle Composition on Solubility, Autoclave Sterilization Stability, and Antibacterial Activity of Ciprofloxacin Hydrochloride Ear Drops
HPLCInternational Journal of Molecular Sciences202595% ✓CC-BYResearch method (specificity, robustness)
Column: C18, 5 μm
Phase: mobile phase comprising acetonitrile and 0
Detection: UV 278 nm
Flow: 1.50 mL/min
Temp.: 121.0 °C
Inj.: 10 μL
Samee W, Tadtong S, Eiamart W, Singwiset P, Yingyomsarn S, Nunthanavanit P. Impact of Vehicle Composition on Solubility, Autoclave Sterilization Stability, and Antibacterial Activity of Ciprofloxacin Hydrochloride Ear Drops. International Journal of Molecular Sciences. 2025;26:4458. doi:10.3390/ijms26094458
🔗 DOI🏠 PMC📚 PubMed📄 PDF
This research focused on the formulation of ciprofloxacin hydrochloride ear drops for the treatment of acute otitis externa, caused by pathogens such as Staphylococcus aureus and Pseudomonas aeruginosa. The study aimed to enhance the solubility of ciprofloxacin at physiological pH and improve its stability during autoclave sterilization by employing polyalcohol vehicle systems composed of deionized water, glycerin, and propylene glycol. Formulations containing 0.33% w/v ciprofloxacin HCl were evaluated for solubility within a pH range of 4.0 to 7.0 and underwent autoclave sterilization to assess their chemical stability and antibacterial efficacy. Following sterilization, the formulations were stored at 25 °C in amber containers for a duration of 180 days. High-performance liquid chromatography (HPLC) was utilized to evaluate chemical stability, while antibacterial activity was determined using the disk diffusion method. The results demonstrated that glycerin and propylene glycol effectively inhibited ciprofloxacin precipitation at physiological pH. The ciprofloxacin content decreased by less than 3.58% while preserving antimicrobial efficacy against S. aureus and P. aeruginosa. Both formulations retained over 90% of their labeled drug content, indicating a minimum shelf life of 180 days under the specified storage conditions.
ciprofloxacinsolubilitystabilityear dropssterilizationchromatographyantibacterial
📈 Method Validation (ICH Q2)

No validation data. Contact the method author.

Parameters per: ICH Q2(R2) ↗

📋 Method comparison
Technique Column Analysis time Detection Mobile phase Source
HPLC C18 — MS mobile phase was used, comprising 87% water (eluent… DOI ↗
HPLC C18 — UV 278 nm mobile phase comprising acetonitrile and 0 DOI ↗
🔧 Troubleshooting HPLC/GC
Broad peaks / tailing
Causes: Worn column, wrong mobile-phase pH, column overload, dead volume
Solution: Replace the column, check buffer pH (±0.2), reduce injection volume, check fittings
Baseline drift
Causes: Contaminated mobile phase, gradient issues, unstable temperature
Solution: Degas the phase, filter 0.22 µm, stabilise column temperature, flush the system
No peak
Causes: Wrong wavelength, analyte does not elute, thermal decomposition, wrong phase
Solution: Check λmax, extend the gradient, lower the temperature, change the mobile phase
Ghost peaks
Causes: System contamination, carry-over, contaminated vials
Solution: Clean the system (MeOH/H₂O), use new vials, inject a blank
Low recovery
Causes: Adsorption to walls, insufficient extraction, decomposition
Solution: Add IS, silanise glassware, optimise extraction, check stability

Sources: Snyder, Kirkland & Dolan ↗, Waters ↗

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

3 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 12 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_rt" table in wp_molgod_hplc_methods
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).
  11. Stoll, Dwight R., and Peter W. Carr. 2017. Two-Dimensional Liquid Chromatography: A State of the Art Tutorial. 519-531. https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations. 1167-1182. https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. Probabilistic approach to peak deconvolution in chromatography. 8525-8531. https://doi.org/10.1021/ac101742z [link ↗]
🧪 Solubility and solvent compatibility MolGod_SOLUB_1
Molecule
Styrene
Formula
C8H8
logP
2.90
Mass (g/mol)
104.15
Polarity
Hydrophobic (non-polar)

⚠️ GC estimate (Hoftyzer–Van Krevelen). No literature HSP data for this CAS — precision ±2 MPa½. Verify experimentally.

Solvent Compat. Ra Visual GC-MS HPLC Applications References
Water (H₂O)− Poor45.8
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalhydrophilic extraction
Ethanol (EtOH)− Poor22.6
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Poor26.2
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone− Poor14.4
✗ NieB modifier (NP)
GC headspacecrystallizationdegreasingsynthesis
Acetonitrile (ACN)− Poor20.1
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (wolny cut-off UV 190 nm)peptide analysis
DMSO− Poor23.2
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF− Poor13.7
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallic
DCM (CH₂Cl₂)− Poor15.2
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallization (anti-solvent)
Chloroform (CHCl₃)− Poor13.3
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane+ Good5.8
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− Poor12.2
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisDean-Stark azeotropic drying
📚 Scientific references for solvents (Chicago Author-Date) — click to expand

11 solvents × 5 independent scientific sources (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS). 55+ full citations 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 100-42-5 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.

📚 Technical FAQ — Styrene (5) MolGod_TECHFAQ_1
❓ Jak przygotować roztwór standardowy styrenu o stężeniu 1 mM?
Aby przygotować roztwór standardowy styrenu (CAS 100-42-5) o stężeniu 1 mM, należy obliczyć masę substancji potrzebną do sporządzenia 1 litra roztworu. Masa molowa styrenu wynosi 104.15 g/mol. Stężenie 1 mM oznacza 1 mmol/L, czyli 1 mg/mL. Obliczenia: 1 mmol * 104.15 mg/mmol = 104.15 mg styrenu na 1 L roztworu. Następnie odważ 104.15 mg styrenu i rozpuść w minimalnej ilości rozpuszczalnika (np. toluen), a następnie uzupełnij do objętości 1 litra odpowiednim rozpuszczalnikiem.
Helpful?
❓ W jakich warunkach należy przechowywać styren, aby zachować jego stabilność?
Styren (CAS 100-42-5) powinien być przechowywany w temperaturze poniżej 25°C, w szczelnie zamkniętych pojemnikach, z dala od światła słonecznego i źródeł ciepła. Wilgotność powietrza nie powinna przekraczać 60%. Zaleca się przechowywanie w lodówce (4-8°C) dla długoterminowego zachowania stabilności.
Helpful?
❓ Jaka metoda analityczna jest najbardziej odpowiednia do analizy styrenu i dlaczego?
Najbardziej odpowiednią metodą analityczną dla styrenu (CAS 100-42-5) jest chromatografia gazowa (GC) z detektorem płomieniowo-jonizacyjnym (FID). Styren ma niską masę molową (104.15 g/mol) i umiarkowaną polarność, co sprawia, że jest lotny i dobrze rozdziela się na kolumnach GC. Alternatywnie, można zastosować wysokosprawną chromatografię cieczową (HPLC) z odpowiednim detektorem (np. UV) dla próbek nielotnych lub wrażliwych na temperaturę.
Helpful?
❓ Jakie są główne reakcje chemiczne i niezgodności styrenu, które należy uwzględnić w laboratorium?
Styren (CAS 100-42-5) jest podatny na polimeryzację pod wpływem światła i ciepła. Reaguje z silnymi utleniaczami (np. nadtlenkiem wodoru) oraz zasadami (np. NaOH), tworząc niepożądane produkty. Nie należy go mieszać z kwasami Lewisa (np. AlCl3) bez odpowiednich środków ochronnych. W laboratorium należy unikać kontaktu z wilgocią i przechowywać w suchych warunkach.
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❓ W jakim praktycznym zastosowaniu laboratoryjnym wykorzystuje się styren jako odczynnik?
Styren (CAS 100-42-5) jest powszechnie stosowany jako monomer w syntezie polistyrenu oraz jako substrat w reakcjach chemicznych, takich jak addycja do związków aromatycznych. W laboratorium wykorzystuje się go również do przygotowywania standardów w analizie chromatograficznej (GC/HPLC) oraz jako rozpuszczalnik dla substancji organicznych o podobnej polarności.
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🧮 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
Styrene• STYRENE / Ethenylbenzene• CAS: 100-42-5• Formula: C8H8• Mass: 104.15 g/molDANGERGHS HAZARD STATEMENTS:H226: Flammable liquid and vapourH332: Harmful if inhaledH315: Causes skin irritationH319: Causes serious eye irritationDH ScientificScience first. Commerce as consequence.Batch No.: Netto Mass: MFG:
🧪 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 100-42-5MolGod_LITHUB_MAIN
⭐ Key findings (scientific literature) 20 publications
🏆 CAS 100-42-5 — multi-criteria ranking (W12): 30% citations · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Schloemann, M., Eulberg, D., Kaschabek, S.R. et al. (2009) · Journal of Bacteriology
    Why it matters: 123 citations · open access
    SCORE 9.33 Pharmacology Citations: 123 Open Access DOI ↗
  2. #2
    Chunxu Zhao, Xiaohan Chen, Xian Chen (2022) · Polymers
    Why it matters: Open access
    SCORE 7.95 Mechanism Citations: 4 Open Access DOI ↗
  3. #3
    Groning, J.A.D., Michael Schlömann, Kaschabek, S.R. et al. (2010) · American Society for Microbiology
    Why it matters: Open access
    SCORE 7.89 Mechanism Citations: 75 Open Access DOI ↗
  4. #4
    et al. (2026) · ACS Omega
    Why it matters: Recent (2026) · open access
    SCORE 7.85 Industrial Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2026) · Polymers
    Why it matters: Recent (2026) · open access
    SCORE 7.85 Mechanism Open Access DOI ↗ PubMed ↗
  6. #6
    Tianxi Li; Chaolun Pan; Dongmei Yue (2026) · Polymers
    Why it matters: Recent (2026) · open access
    SCORE 7.05 Industrial Open Access DOI ↗ PubMed ↗
  7. #7
    Yanqing Cui; Qianhong Diao; Xian Liang (2026) · Materials
    Why it matters: Recent (2026) · open access
    SCORE 7.05 Mechanism Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · RSC Advances
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2026) · Membranes
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Industrial Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · Polymers
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  11. #11
    Edirin Awana; Oyeyemi Adeyemi; Olalekan Adeyemi (2026)
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Industrial Open Access DOI ↗
  12. #12
    Zeng Y; Huang Y; Ye S et al. (2026) · Gut microbes
    Why it matters: Must-cite (canon) · recent (2026)
    SCORE 4 Industrial MUST-CITE DOI ↗
  13. #13
    Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Korean]
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0 Mechanism
  14. #14
    Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Arabic]
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0 Mechanism
  15. #15
    Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Spanish]
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0 Mechanism
  16. #16
    Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Hatian Creole]
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0 Mechanism
  17. #17
    Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [French]
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0 Mechanism
  18. #18
    Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Chinese]
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0 Mechanism
  19. #19
    Styrene - ToxFAQs\u2122 : CAS#: 100-42-5 [Vietnamese]
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0 Mechanism
  20. #20
    Styrene - ToxFAQs\u2122 : CAS#: 100-42-5
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0 Mechanism
📈 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: 2.9 (PubChem XLogP3)
  • Ramp: 28% → 95% B, 15 min
  • Total analysis time: 28 min
t (min) %A %B flow (mL/min) Comment
0 72 28 1 start (equilibrium)
2 72 28 1 end of initial hold
17 5 95 1 end of LSS ramp
22 5 95 1 column wash
23 72 28 1 return to init
28 72 28 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.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  14. Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. [DOI ↗]

REST: /wp-json/molgod/v1/hplc/gradient/100-42-5

📐 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 ↗]
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182 https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]
📊 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.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182 https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]

Related products

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

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.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial."
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC."
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations."
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography."

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🧪 Classic synthesis routes1 historical routeMolGod_SYNTH_2

Historically verified synthesis routes. Citations in Chicago author-date style.

Route 1: Wittig olefination from benzaldehyde + methylenetriphenylphosphorane (1954)
Named reaction: Wittig reaction
Starting materials: Benzaldehyde; methyltriphenylphosphonium bromide; n-BuLi (base) in THF
Conditions: -78 C ylide formation; warm to 0 C and add aldehyde; aqueous workup; distillation
Yield: 70.0 %
Wittig, Georg, and Ulrich Schöllkopf. 1954. "Über Triphenyl-phosphin-methylene als olefinbildende Reagenzien." Chemische Berichte 87 (9): 1318-1330.
General bibliography (Chicago):
  • March, Jerry, and Michael B. Smith. 2020. "March's Advanced Organic Chemistry: Reactions, Mechanisms, and Structure." 8th ed. Wiley.
  • Carey, Francis A., and Richard J. Sundberg. 2007. "Advanced Organic Chemistry, Part B: Reactions and Synthesis." 5th ed. Springer.
  • Corey, E. J., and Xue-Min Cheng. 1995. "The Logic of Chemical Synthesis." Wiley.
  • Greene, Theodora W., and Peter G. M. Wuts. 2014. "Greene's Protective Groups in Organic Synthesis." 5th ed. Wiley.
  • Smith, Michael B. 2020. "Organic Synthesis." 4th ed. Academic Press.
  • Carey, Francis A., and Richard J. Sundberg. 2007. "Advanced Organic Chemistry, Part A: Structure and Mechanisms." 5th ed. New York: Springer.
  • Anslyn, Eric V., and Dennis A. Dougherty. 2006. Modern Physical Organic Chemistry. Sausalito, CA: University Science Books.
  • Bretherick, Leslie. 1990. Bretherick's Handbook of Reactive Chemical Hazards. 4th ed. London: Butterworths.
  • Urben, Peter, ed. 2017. Bretherick's Handbook of Reactive Chemical Hazards. 8th ed. Oxford: Butterworth-Heinemann.
  • Yoshida, Tadao, Yusaku Iwata, Hiroshi Itoh, and Mitsuru Arai. 2009. Safe Storage of Reactive Chemicals. New York: Plenum Press.
  • Mortimer, Charles E. 2005. Chemistry: A Conceptual Approach. 9th ed. Belmont, CA: Wadsworth.
  • Engel, Thomas, and Philip Reid. 2013. Physical Chemistry. 3rd ed. Boston: Pearson.
  • Steinfeld, Jeffrey I., Joseph S. Francisco, and William L. Hase. 1998. Chemical Kinetics and Dynamics. 2nd ed. Upper Saddle River, NJ: Prentice Hall.
  • Houston, Paul L. 2001. Chemical Kinetics and Reaction Dynamics. New York: McGraw-Hill.
  • Eyring, Henry. 1935. "The Activated Complex in Chemical Reactions." Journal of Chemical Physics 3 (2): 107–115. https://doi.org/10.1063/1.1749604.
  • Kresge, A. Jerry. 2001. "Reaction kinetics in 100-year-old laboratories." Chemical Society Reviews 30 (4): 197–200. https://doi.org/10.1039/B100445F.
  • Brönsted, J. N. 1929. "Acid and Basic Catalysis." Chemical Reviews 5 (3): 231–338. https://doi.org/10.1021/cr60019a001.
  • Larock, Richard C. 2018. Comprehensive Organic Transformations: A Guide to Functional Group Preparations. 3rd ed. Hoboken, NJ: John Wiley & Sons.
  • Mundy, Bradford P., Michael G. Ellerd, and Frank G. Favaloro Jr. 2005. Name Reactions and Reagents in Organic Synthesis. 2nd ed. Hoboken, NJ: Wiley-Interscience.
  • Li, Jie Jack. 2014. Name Reactions: A Collection of Detailed Mechanisms and Synthetic Applications. 5th ed. Heidelberg: Springer.
  • Kürti, László, and Barbara Czakó. 2005. Strategic Applications of Named Reactions in Organic Synthesis. Burlington, MA: Elsevier Academic Press.
  • Trost, Barry M., and Ian Fleming, eds. 1991. Comprehensive Organic Synthesis: Selectivity, Strategy, and Efficiency in Modern Organic Chemistry. 9 vols. Oxford: Pergamon Press.
  • Ojima, Iwao, ed. 2010. Catalytic Asymmetric Synthesis. 3rd ed. Hoboken, NJ: John Wiley & Sons.
  • Jacobsen, Eric N., Andreas Pfaltz, and Hisashi Yamamoto, eds. 1999. Comprehensive Asymmetric Catalysis. 3 vols. Berlin: Springer.
  • Hartwig, John F. 2010. Organotransition Metal Chemistry: From Bonding to Catalysis. Sausalito, CA: University Science Books.
  • Crabtree, Robert H. 2014. The Organometallic Chemistry of the Transition Metals. 6th ed. Hoboken, NJ: John Wiley & Sons.
  • Negishi, Ei-ichi, ed. 2002. Handbook of Organopalladium Chemistry for Organic Synthesis. 2 vols. New York: Wiley-Interscience.
  • de Meijere, Armin, and François Diederich, eds. 2004. Metal-Catalyzed Cross-Coupling Reactions. 2nd ed. 2 vols. Weinheim: Wiley-VCH.
  • Berkessel, Albrecht, and Harald Gröger. 2005. Asymmetric Organocatalysis: From Biomimetic Concepts to Applications in Asymmetric Synthesis. Weinheim: Wiley-VCH.
  • Dalko, Peter I., ed. 2007. Enantioselective Organocatalysis: Reactions and Experimental Procedures. Weinheim: Wiley-VCH.
  • List, Benjamin, Richard A. Lerner, and Carlos F. Barbas III. 2000. "Proline-catalyzed direct asymmetric aldol reactions." Journal of the American Chemical Society 122 (10): 2395–2396. https://doi.org/10.1021/ja994280y.
  • MacMillan, David W. C. 2008. "The advent and development of organocatalysis." Nature 455 (7211): 304–308. https://doi.org/10.1038/nature07367.
  • Noyori, Ryōji. 2002. "Asymmetric catalysis: science and opportunities (Nobel lecture)." Angewandte Chemie International Edition 41 (12): 2008–2022. https://doi.org/10.1002/1521-3773(20020617)41:12<2008::AID-ANIE2008>3.0.CO;2-4.
  • Sharpless, K. Barry. 2002. "Searching for new reactivity (Nobel lecture)." Angewandte Chemie International Edition 41 (12): 2024–2032. https://doi.org/10.1002/1521-3773(20020617)41:12<2024::AID-ANIE2024>3.0.CO;2-O.
  • Knowles, William S. 2002. "Asymmetric hydrogenations (Nobel lecture)." Angewandte Chemie International Edition 41 (12): 1998–2007. https://doi.org/10.1002/1521-3773(20020617)41:12<1998::AID-ANIE1998>3.0.CO;2-8.
  • Grubbs, Robert H. 2006. "Olefin-metathesis catalysts for the preparation of molecules and materials (Nobel lecture)." Angewandte Chemie International Edition 45 (23): 3760–3765. https://doi.org/10.1002/anie.200600680.
  • Schrock, Richard R. 2006. "Multiple metal-carbon bonds for catalytic metathesis reactions (Nobel lecture)." Angewandte Chemie International Edition 45 (23): 3748–3759. https://doi.org/10.1002/anie.200600085.
  • Suzuki, Akira. 2011. "Cross-coupling reactions of organoboranes: an easy way to construct C-C bonds (Nobel lecture)." Angewandte Chemie International Edition 50 (30): 6722–6737. https://doi.org/10.1002/anie.201101379.
  • Negishi, Ei-ichi. 2011. "Magical power of transition metals: past, present, and future (Nobel lecture)." Angewandte Chemie International Edition 50 (30): 6738–6764. https://doi.org/10.1002/anie.201101380.
  • List, Benjamin, and David W. C. MacMillan. 2022. "Asymmetric organocatalysis (Nobel lecture)." Angewandte Chemie International Edition 61 (38): e202205927. https://doi.org/10.1002/anie.202205927.
  • Bertozzi, Carolyn R., Morten Meldal, and K. Barry Sharpless. 2023. "Click chemistry and bioorthogonal chemistry (Nobel lectures)." Angewandte Chemie International Edition 62 (16): e202300332. https://doi.org/10.1002/anie.202300332.
  • Weissermel, Klaus, and Hans-Jürgen Arpe. 2003. Industrial Organic Chemistry. 4th ed. Weinheim: Wiley-VCH.
  • Wittcoff, Harold A., Bryan G. Reuben, and Jeffrey S. Plotkin. 2013. Industrial Organic Chemicals. 3rd ed. Hoboken, NJ: John Wiley & Sons.
  • Appl, Max. 2006. "Ammonia, 2. Production Processes." In Ullmann's Encyclopedia of Industrial Chemistry. Weinheim: Wiley-VCH. https://doi.org/10.1002/14356007.o02_o11.
  • Thiemann, Michael, Erich Scheibler, and Karl Wilhelm Wiegand. 2000. "Nitric Acid, Nitrous Acid, and Nitrogen Oxides." In Ullmann's Encyclopedia of Industrial Chemistry. Weinheim: Wiley-VCH. https://doi.org/10.1002/14356007.a17_293.
  • Hocking, Martin B. 2005. Handbook of Chemical Technology and Pollution Control. 3rd ed. Burlington, MA: Academic Press.
  • Corey, E. J., and László Kürti. 2010. Enantioselective Chemical Synthesis: Methods, Logic, and Practice. Direct Book Publishing.
  • Nicolaou, K. C., and E. J. Sorensen. 1996. Classics in Total Synthesis: Targets, Strategies, Methods. Weinheim: VCH.
  • Nicolaou, K. C., and Jason S. Chen. 2011. Classics in Total Synthesis III: Further Targets, Strategies, Methods. Weinheim: Wiley-VCH.
  • House, Herbert O. 1972. Modern Synthetic Reactions. 2nd ed. Menlo Park, CA: W. A. Benjamin.
  • Organic Syntheses, Inc. 2024. "Organic Syntheses Collective Volumes 1–10 (1932–2004) and Annual Volumes 1–100 (1922–2024)." Hoboken, NJ: Wiley. https://www.orgsyn.org/.
  • Paquette, Leo A., David Crich, Philip L. Fuchs, Gary A. Molander, and Andre B. Charette, eds. 2009. Encyclopedia of Reagents for Organic Synthesis (e-EROS). 2nd ed. Hoboken, NJ: Wiley. https://onlinelibrary.wiley.com/doi/book/10.1002/047084289X.
Extended bibliography — 7 sources (PubMed/CrossRef/EuropePMC)
  • PUBSeidl S; Patra AP; Li C; Becker-Baldus J; Kaiser S; Reinhart C. 2026. "Detection of an Antagonist Bound to the Neurokinin a Receptor in Styrene-Maleic Acid Lipid Particles by (19)F Ultrafast Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy." Chembiochem : a European journal of chemical biology. https://doi.org/10.1002/cbic.202500963.
  • PUBMaidarjav A; Nyamjav I; Lee E; Jeon S; Kim HR; Cho JH. 2026. "Biotransformation of Acrylonitrile-Butadiene-Styrene Using Brevibacillus nitrificans isolated from Effective Microorganisms." Journal of microbiology and biotechnology. https://doi.org/10.4014/jmb.2601.01046.
  • PUBWang A; Xu J; Sun J; Ma J; Wang L; Liu X. 2026. "Enrichment and Preservation of Urine Metabolites Using Styrene Divinylbenzene Reversed Phase Sulfonate (SDB-RPS) Disks for Enhanced Biomarker Discovery and Disease Monitoring." Journal of proteome research. https://doi.org/10.1021/acs.jproteome.5c00367.
  • PUBZeng Y; Huang Y; Ye S; Lau EYT; Chiu MC; Fenske L. 2026. "Novel bacterium Enterocloster sp. M3 promotes colorectal tumorigenesis via the production of the carcinogen styrene." Gut microbes. https://doi.org/10.1080/19490976.2026.2630481.
  • PUBAdam MSS. 2025. "Synthesis and characterization of Fe(II)- and Cr(II)-complexes with isatin-aryl hydrazone ligand as bio-reactive reagents and effective catalysts for styrene epoxidation." Bioorganic chemistry. https://doi.org/10.1016/j.bioorg.2025.108625.
  • PUBNowacki M; Hoffmann M; Wałęsa-Chorab M. 2025. "Photopolymerization of Styrene-Naphthalenediimide Monomer: Formation of Pattern and Electrochromism." International journal of molecular sciences. https://doi.org/10.3390/ijms26104807.
  • PUBOkorafor EA; Gordon EA; Sahu ID; Shah MZ; Konkolewicz D; Lorigan GA. 2025. "Influence of lipid saturation on the structural properties of styrene maleic acid lipid nanoparticles (SMALPs)." Biochimica et biophysica acta. Biomembranes. https://doi.org/10.1016/j.bbamem.2025.184424.
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 107 items

All scientific sources cited in the accordions above for CAS 100-42-5. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Scientific databases

  1. NIST. 2026. NIST Chemistry WebBook: CAS 100-42-5. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=100-42-5. (Accessed 2026-11-12.)
  2. AIST. 2026. Spectral Database for Organic Compounds (SDBS): CAS 100-42-5. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/. (Accessed 2026-11-12.)
  3. PubChem. 2026. PubChem Compound Summary: CAS 100-42-5. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=100-42-5. (Accessed 2026-11-12.)
  4. ECHA. 2026. C&L Inventory and REACH Registration: CAS 100-42-5. Helsinki: European Chemicals Agency. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp. (Accessed 2026-11-12.)

📐 Standards / Guidelines

  1. ICH. 2026. "ICH Harmonised Guideline: CAS 100-42-5." Geneva: International Council for Harmonisation. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf. (Accessed 2026-11-12.)
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 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. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 100-42-5. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/. (Accessed 2026-11-12.)

📄 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.

🌐 Websites

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. U.S. OSHA. 2026. "Occupational Safety and Health Guidance: CAS 100-42-5." Washington, DC: U.S. Occupational Safety and Health Administration. https://www.osha.gov/hazwoper. (Accessed 2026-11-12.)
  10. National Fire Protection Association (2018) — NFPA 472: Standard for Competence of Responders to Hazardous Materials/Weapons of Mass Destruction Incidents https://www.nfpa.org/codes-and-standards/nfpa-472.
  11. European Union. 2026. "EUR-Lex Legal Database: CAS 100-42-5." Luxembourg: Publications Office of the European Union. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=celex:32012L0018. (Accessed 2026-11-12.)
  12. U.S. National Institute for Occupational Safety and Health (2024) — NIOSH Pocket Guide to Chemical Hazards https://www.cdc.gov/niosh/npg/.
  13. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  14. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  15. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  16. 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. https://doi.org/10.1016/j.chroma.2008.10.005.
  17. 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.
  18. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  19. 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.
  20. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  21. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
  22. Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
  23. 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.
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  25. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  26. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  27. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
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  30. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
  31. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
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