Data sources:
PubChem, NIST Chemistry WebBook, CRC Handbook of Chemistry and Physics (103rd ed.)
Last updated: 2026-06-25
Regulatory status of the substance
No entries for this CAS in the restriction lists checked (SVHC candidate list, REACH Annex XVII; datasets incomplete — this is not a confirmation of compliance). CLP classification and transport status (ADR): see the GHS section and the safety data sheet (SDS).
📚 Bibliografia książkowa oczekuje na wygenerowanie. Kuratowane podręczniki ogólne są dostępne poniżej; specyficzne dla CAS książki Google Books można pobrać z panelu administratora.
National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
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 ↗]
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 ↗]
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. ↗
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 ↗]
PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
Spectra are fetched on demand from 9 sources. Each spectrum is stored in our database — the next time it is opened there are zero requests to the external API. Download JCAMP-DX / CSV / PNG for every spectrum without searching.
Data retrieved via MolGod_Spectra_Remote_Fetcher (JCAMP-DX parser) and stored in the wp_molgod_spectra_cache table. Zero duplicate downloads, zero repeat queries to NIST on subsequent visits. Licensing terms are respected (only a deep link plus our own visualization is published).
Data retrieved live from multiple sources (priority chain). JCAMP-DX / CSV / PNG available for download under each spectrum. ⓘ Single source ★★☆☆☆ⓘ Single source ★★☆☆☆
IR — Fourier-transform infrared
Loading IR — Fourier-transform infrared…
MS — Mass spectrometry (EI 70eV)
Loading MS — Mass spectrometry (EI 70eV)…
MolGod_DFT_SP5
🧮 DFT vs experiment comparison (IR)
Overlay of the experimental IR spectrum on the theoretically calculated spectrum using the B3LYP/6-31G* method (scaling factor 0.9614, Scott & Radom 1996).
Experimental DFT (theoretical)
Full theoretical data (geometry, frequencies): NIST CCCBDB ↗
📚 Bibliography (Chicago)
Becke, Axel D. 1993. "Density-Functional Thermochemistry. III. The Role of Exact Exchange." Journal of Chemical Physics 98 (7): 5648–5652. Definition of the B3LYP functional.
Scott, Anthony P., and Leo Radom. 1996. "Harmonic Vibrational Frequencies: An Evaluation of Hartree–Fock, Møller–Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors." Journal of Physical Chemistry 100 (41): 16502–16513. Scaling factors for DFT (e.g., 0.9614 for B3LYP/6-31G*).
Merrick, Jeffrey P., Damian Moran, and Leo Radom. 2007. "An Evaluation of Harmonic Vibrational Frequency Scale Factors." Journal of Physical Chemistry A 111 (45): 11683–11700. An update to Scott & Radom — scale factors for newer DFT functionals.
Lee, Chengteh, Weitao Yang, and Robert G. Parr. 1988. "Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density." Physical Review B 37 (2): 785–789. The LYP correlation — complements Becke 1993 for B3LYP.
Hehre, Warren J., Robert Ditchfield, and John A. Pople. 1972. "Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets." Journal of Chemical Physics 56 (5): 2257–2261. Definition of the 6-31G* basis set (split-valence + polarization).
Johnson, Russell D., III, ed. 2022. "NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB)." NIST Standard Reference Database 101, Release 22. https://cccbdb.nist.gov. Benchmark for theoretical values — the fallback link in the widget.
Cramer, Christopher J. 2004. "Essentials of Computational Chemistry: Theories and Models." 2nd ed. Chichester: Wiley. A textbook on DFT methods and vibrational frequency calculations.
Jensen, Frank. 2017. "Introduction to Computational Chemistry." 3rd ed. Chichester: Wiley. Modern computational chemistry — basis sets and methods for vibrational spectra.
Foresman, James B., and Æleen Frisch. 2015. "Exploring Chemistry with Electronic Structure Methods." 3rd ed. Wallingford, CT: Gaussian, Inc. A practical Gaussian guide — IR + Raman + NMR from DFT.
MolGod_SPECGUIDE_SP6
🎓 Spectrum interpretation guide (for students)
Automatically generated explanations for each band in the spectrum — why it appears where it does, and what it reveals about the structure.
IR (infrared) (490 peaks)
The IR (infrared) spectrum contains 490 identified bands. The analysis below explains what each one means structurally and why it appears in that particular range.
No recognized groups — bands outside standard ranges.
📚 Bibliography (Chicago)
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. A student problem-set textbook (interpretation guide companion).
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. A classic of narrative spectral interpretation — explains "why the peak is here".
Crews, Phillip, Jaime Rodríguez, and Marcel Jaspars. 2009. "Organic Structure Analysis." 2nd ed. New York: Oxford University Press. A workflow for multi-parameter structural interpretation.
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. MS fragmentation mechanisms — McLafferty rearrangement, m/z 29 = CHO.
Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University. https://www2.chemistry.msu.edu/faculty/reusch/VirtTxtJml/Spectrpy/spectro.htm. An open educational guide to IR/NMR/MS/UV — ideal for explaining functional groups.
Hesse, Manfred, Herbert Meier, and Bernd Zeeh. 2007. "Spektroskopische Methoden in der organischen Chemie." 8th ed. Stuttgart: Thieme. The standard German textbook on spectral interpretation.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. A workbook with integrated interpretive narratives.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. A complete textbook on IR/NMR/MS/UV spectral interpretation.
MolGod_MS_SP7
🔎 Spectrum Search (JCAMP-DX)
Upload a JCAMP-DX file (.jdx, .dx, .jcm) — the system will calculate the cosine similarity against all spectra in the database and display the TOP 10 matches.
📚 Bibliography (Chicago)
McLafferty, Fred W., ed. 2018. Wiley Registry of Mass Spectral Data. 11th ed. Hoboken, NJ: Wiley. A reference MS library (~775k spectra).
Stein, Stephen E., and Donald R. Scott. 1994. "Optimization and Testing of Mass Spectral Library Search Algorithms for Compound Identification." Journal of the American Society for Mass Spectrometry 5 (9): 859–866. The cosine + dot-product algorithm of NIST MS Search.
McDonald, Robert S., and Paul A. Wilks Jr. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. The JCAMP-DX specification (extended to 5.01 for NMR/MS).
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. Cosine-similarity matching and MS fragmentation — the foundation of the search algorithm.
Sumner, Lloyd W., Alexander Amberg, Dave Barrett, Michael H. Beale, Richard Beger, Clare A. Daykin, Teresa W.-M. Fan, et al. 2007. "Proposed Minimum Reporting Standards for Chemical Analysis." Metabolomics 3 (3): 211–221. MSI Level 1-4 — confidence-level standards for spectral matching.
Stein, Stephen E. 1999. "An Integrated Method for Spectrum Extraction and Compound Identification from Gas Chromatography/Mass Spectrometry Data." Journal of the American Society for Mass Spectrometry 10 (8): 770–781. The AMDIS algorithm — deconvolution + library match (NIST).
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. Encyclopedia entries on spectral library searching.
Smith, Brian C. 2011. "Fundamentals of Fourier Transform Infrared Spectroscopy." 2nd ed. Boca Raton, FL: CRC Press. FT-IR and the JCAMP-DX format for transmission spectra.
Larkin, Peter. 2017. "Infrared and Raman Spectroscopy: Principles and Spectral Interpretation." 2nd ed. Amsterdam: Elsevier. Principles of IR/Raman library matching and peak preprocessing.
📐Physical & Chemical Properties (DB)
8 fields MolGod Score: No source
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. ↗
National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
Yaws, Carl L. 2014. The Yaws Handbook of Physical Properties for Hydrocarbons and Chemicals. 2nd ed. Oxford: Gulf Professional Publishing.
PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
Marrero, J., and R. Gani. 2001. "Group-Contribution Based Estimation of Pure Component Properties." Fluid Phase Equilibria 183–184: 183–208. ↗
Joback, K. G., and R. C. Reid. 1987. "Estimation of Pure-Component Properties from Group-Contributions." Chemical Engineering Communications 57 (1–6): 233–243. ↗
Sangster, J. 1997. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry. Chichester: Wiley. ISBN 978-0-471-97397-3.
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. ↗
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.
Constantinou, Leonidas, and Rafiqul Gani. 1994. "New Group Contribution Method for Estimating Properties of Pure Compounds." AIChE Journal 40 (10): 1697–1710. ↗
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 LIVEMolGod_UNITCONV_1
/* translators: %s, %d itd. to wartosci dynamiczne wstawiane do komunikatu. */
Enter the L-tyrosine concentration in any unit — the rest will be calculated automatically.
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarity
c (mol/L) = (g/L) / MW
±0.1% (depends on MW precision)
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarity
c (mol/L) = mmol/L × 10⁻³
Exact
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ Kelvin
T(K) = t(°C) + 273.15
±0.01 K (ITS-90 scale)
BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit
T(°F) = T(°C) × 9/5 + 32
±0.1 °F
Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity
c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL
±0.1% when ρ known to 3 decimals
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliography (8 authoritative sources)
Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008 → Primary SI standard for US scientific usage
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7 → Canonical IUPAC guide for chemistry quantities/units
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗ → International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗ → General rules for physical quantities and units
ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗ → Concentration / molality / amount-of-substance conventions
Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010 → Avogadro, gas constant, molar volume (2019 SI revision)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook → Definitions of mass fraction, molality, normality, ppm, activity
Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5 → Historical predecessor of IUPAC Green Book
Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
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 ↗]
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 ↗]
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 ↗]
IFA. n.d. "Water." GESTIS Substance Database. Institut für Arbeitsschutz der Deutschen Gesetzlichen Unfallversicherung. Accessed April 25, 2026. [link ↗]
Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
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 ↗]
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 ↗]
Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. https://doi.org/10.1016/B978-0-340-64578-9.X5000-9. [link ↗]
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 ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
National Institute of Standards and Technology. n.d. "Methane, dichloro- (CAS 75-09-2)." NIST Chemistry WebBook, SRD 69. Accessed April 25, 2026. [link ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
International Agency for Research on Cancer. 1999. "Dichloromethane." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 71: 251–315. [link ↗]
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
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 ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
National Institute of Standards and Technology. n.d. "Furan, tetrahydro- (CAS 109-99-9)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
National Institute of Standards and Technology. n.d. "Hexane (CAS 110-54-3)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. [link ↗]
Agency for Toxic Substances and Disease Registry. 1999. Toxicological Profile for n-Hexane. Atlanta, GA: U.S. Department of Health and Human Services. [link ↗]
International Agency for Research on Cancer. 1999. "Chloroform." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 73: 131–182. [link ↗]
National Institute of Standards and Technology. n.d. "Methane, trichloro- (CAS 67-66-3)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
Solubility theory (applied in compatibility prediction):
Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + wzór Ra.
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.
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.
PubChem Compound Database — CAS 60-18-4 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 60-18-4MolGod_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.
MolGod_GHS_SF1
GHS/CLP classification — Regulation (EC) No 1272/2008 + UN GHS Rev. 9 (2021).
⚠ Classification based on a consensus of sources (PubChem / supplier notifications) — not verified against the harmonised classification in Annex VI (CLP). The scope of hazards may be broader than the official classification; verify against the supplier's current safety data sheet before use.
Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.
MolGod_TOX_SF2
☢️ Toxicological data (IARC + EPA CTX)
🧬 IARC Carcinogen Classification
IARC classification:
No individual IARC entry for this CAS
No separate IARC monograph in the checked lists — this is NOT confirmation of a lack of carcinogenicity. Check the CLP/GHS classification (CMR / GHS section).
No harmonized CLP classification (Annex VI) is available for this CAS number. The codes below are aggregated supplier self-classifications (ECHA C&L notifications made available via PubChem) — they are NOT a harmonized classification and may be redundant. The supplier's Safety Data Sheet (SDS) remains the binding source.
International Agency for Research on Cancer (IARC). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans." Lyon: IARC. 🔗
U.S. EPA. 2024. "ECOTOX Knowledgebase." Washington, DC: U.S. Environmental Protection Agency. 🔗
ECHA. 2024. "Chemical Safety Assessment." European Chemicals Agency. 🔗
U.S. National Toxicology Program. 2024. Report on Carcinogens. 15th ed. Research Triangle Park, NC: National Institute of Environmental Health Sciences. 🔗
GESTIS. 2024. "GESTIS Substance Database." Institute for Occupational Safety and Health of the German Social Accident Insurance (DGUV). 🔗
U.S. EPA. 2024. "CompTox Chemicals Dashboard." Washington, DC: U.S. Environmental Protection Agency. 🔗
ECHA. 2023. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP), Annex VI — Harmonised Classification." European Chemicals Agency. 🔗
Leist, Marcel, et al. 2014. "Consensus Report on the Future of Animal-Free Systemic Toxicity Testing." ALTEX 31 (3): 341–356. [DOI]
Hartung, Thomas. 2009. "Toxicology for the Twenty-First Century." Nature 460 (7252): 208–212. [DOI]
Lenga, Robert E., ed. 2008. The Sigma-Aldrich Library of Chemical Safety Data. 2nd ed. Milwaukee: Sigma-Aldrich.
Slikker, William Jr., et al. 2004. "Dose-Dependent Terminal and Tissue Residues After Chronic Exposure." Toxicological Sciences 81 (2): 253–279. [DOI]
Calabrese, Edward J., and Linda A. Baldwin. 2003. "Toxicology Rethinks Its Central Belief." Nature 421 (6924): 691–692. [DOI]
Hodge, Harold C., and J. Harvey Sterner. 1949. "Tabulation of Toxicity Classes." American Industrial Hygiene Association Quarterly 10 (4): 93–96. [DOI]
MolGod_SPILL_SF4
🚨 Emergency procedure — chemical spillIRRITANT
CAS 60-18-4💨 Ventilation
🥽 PPE — Personal protective equipment
Gloves:chemically resistant (select per SDS section 8)
⚠️ GENERIC procedure derived from the GHS classification (no curated data for this CAS). Always follow the supplier's current Safety Data Sheet (SDS).
1. Ventilate; avoid skin/eye contact and dust inhalation.
2. Collect mechanically into a container; rinse residues with water.
3. Mark the slippery/contaminated surface.
4. Wash the area with water; treat residues and absorbent as hazardous waste.
🛢️ Large spill (>1L)
1. Restrict the area; PPE: gloves, goggles, a half-mask if dust is generated.
2. Contain and collect mechanically; hand over for disposal according to classification.
3. Collect mechanically into a labeled UN container; hand over to an authorized company (Polish Waste Database, BDO).
4. Report the incident per the OHS procedure; on release to the environment notify the Regional Environmental Inspectorate (WIOŚ).
🩹 First aid
🧴 Skin
1. Remove contaminated clothing.
2. Rinse the skin with plenty of water for ≥15 min.
👁️ Eyes
1. Rinse with water for ≥15 min, eyelids held open; remove contact lenses.
2. See an ophthalmologist if irritation persists.
🫁 Inhalation
1. Move the casualty to fresh air, comfortable position.
2. If short of breath — oxygen / doctor.
🍽️ Ingestion
1. Rinse the mouth with water; do NOT induce vomiting.
2. Poison Control Center: +48 42 631 46 24.
🌍 Environment:
Water: MEDIUM; Soil: LOW; ❌ Do not release into drains; Waste Code: 16 05 06*
📚 Scientific references (Chicago Author-Date) — 8
European Chemicals Agency (ECHA). 2020. Guidance on the Compilation of Safety Data Sheets — Section 6: Accidental Release Measures. ECHA.
[link ↗]
European Parliament and Council. 2008. Regulation (EC) No 1272/2008 (CLP) — Hazard classes and H-statements. Official Journal of the European Union L 353.
[link ↗]
National Institute for Occupational Safety and Health (NIOSH). 2023. Pocket Guide to Chemical Hazards — NIOSH Pocket Guide to Chemical Hazards. CDC.
[link ↗]
U.S. Occupational Safety and Health Administration. 2024. 29 CFR 1910.120 — Hazardous Waste Operations and Emergency Response (HAZWOPER). U.S. Code of Federal Regulations.
[link ↗]
National Fire Protection Association. 2018. NFPA 472: Standard for Competence of Responders to Hazardous Materials/Weapons of Mass Destruction Incidents. NFPA.
[link ↗]
European Parliament and Council. 2012. Directive 2012/18/EU on the Control of Major-Accident Hazards Involving Dangerous Substances (Seveso III). Official Journal of the European Union L 197: 1–37.
[link ↗]
U.S. National Institute for Occupational Safety and Health. 2024. NIOSH Pocket Guide to Chemical Hazards. Centers for Disease Control and Prevention.
[link ↗]
European Chemicals Agency. 2020. Guidance on the Compilation of Safety Data Sheets (SDS), Version 3.1. ECHA.
[link ↗]
Sources: GHS/CLP classification (PubChem/SDS) — generic fallback · ECHA Guidance on SDS (section 6) · NIOSH Pocket Guide.
Indicative data only — in an emergency, always follow the supplier's instructions and local occupational health and safety (OHS) regulations.
MolGod_WASTE_SF7
♻️ Chemical waste disposal (BDO)IRRITANT⚠️ BDO required
📋 Full BDO list:bdo.mos.gov.pl ↗
— official register of the Ministry of Climate and Environment. Waste Transfer Card (KPO):BDO template
mandatory for every hazardous waste delivery.
📚 Scientific references (Chicago Author-Date)
European Commission. 2014. Commission Decision 2014/955/EU on the list of waste pursuant to Directive 2008/98/EC. Official Journal of the European Union. Decyzja 2014/955/UE. [link ↗] — European List of Waste (LoW) — 6-digit EWC codes + asterisk for hazardous
Ministerstwo Klimatu i Środowiska Rzeczypospolitej Polskiej. 2020. Rozporządzenie Ministra Klimatu z dnia 2 stycznia 2020 r. w sprawie katalogu odpadów. Dziennik Ustaw RP 2020 poz. 10. [link ↗] — Polish waste catalogue — implementation of Decision 2014/955/EU
Główny Inspektorat Ochrony Środowiska (GIOŚ). 2024. Baza Danych O Odpadach (BDO) — System rejestracji firm utylizacyjnych. Ministerstwo Klimatu i Środowiska. [link ↗] — Central register of the Polish Waste Database (BDO) — full list of companies authorised for waste management
Polska — Sejm RP. 2012. Ustawa z dnia 14 grudnia 2012 r. o odpadach. Dz.U. 2013 poz. 21 (z późn. zm.). [link ↗] — National act — defines the waste producer's obligations + registration in the Polish Waste Database (BDO)
Furr, A. Keith, ed.. 2000. CRC Handbook of Laboratory Safety. CRC Press. — Laboratory waste classification + segregation procedures (Waste Management chapter); EN 374:2013 glove standards for personnel handling hazardous waste.
Pohanish, Richard P.. 2017. Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens. Elsevier. — Per-CAS waste classification + incompatibilities — input for EWC mapping.
Lewis, Richard J.. 2012. Sax's Dangerous Properties of Industrial Materials. Wiley. — Reactivity + storage compatibility of waste (oxidisers vs flammables — separate streams).
NIOSH. 2024. Pocket Guide to Chemical Hazards. U.S. Department of Health and Human Services. [link ↗] — PEL/REL/IDLH per CAS — basis for the PPE required during waste transport (KPO — Waste Transfer Card).
OSHA. 2024. Occupational Chemical Database — Hazardous Waste Operations (HAZWOPER). Occupational Safety and Health Administration. [link ↗] — 29 CFR 1910.120 — training + PPE for handling hazardous waste.
European Parliament and Council. 2008. Directive 2008/98/EC on waste (Waste Framework Directive). Official Journal of the European Union L 312/3. [link ↗] — Waste management hierarchy (prevention → recovery → disposal); defines "hazardous waste".
European Parliament and Council. 2009. Regulation (EC) No 1272/2008 (CLP) on classification, labelling and packaging of substances and mixtures. Official Journal of the European Union L 353. [link ↗] — CLP H-statement classification → mapping to EWC * (asterisk = hazardous).
United Nations Economic Commission for Europe (UNECE). 2023. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR 2023). UNECE. [link ↗] — ADR — requirements for transporting hazardous waste (KPO — Waste Transfer Card + UN number + classes 1–9).
IPCS INCHEM. 2024. International Programme on Chemical Safety — Waste Management Guidelines. WHO/UNEP/ILO. [link ↗] — International guidelines for neutralisation + disposal per CAS.
European Parliament and Council. 2006. Regulation (EC) No 1013/2006 on Shipments of Waste. Official Journal of the European Union L 190: 1–98. [link ↗] — Cross-border transfer of hazardous waste — notification + consent requirements before export
ℹ️ Regulatory obligations checklist dla CAS 60-18-4.
Status based on: ADR 2023 (Table A), REACH Annex XVII, CLP Annex VI (harmonised classification), hazard class from the m14-spill DB, SVHC, GIS and the Polish OEL list. Principle: no data = no claim (we do NOT declare "no restrictions" without a basis).
❌SDS (Safety Data Sheet) availablerequired
How to comply: Wymóg: aktualna SDS zgodna z Rozp. 1907/2006 (REACH) Aneks II, format 16-sekcyjny.
❌Compliant CLP label (pictograms + signal word + H/P)required
How to comply: The label must include: GHS pictograms, the signal word (Danger/Warning), hazard (H) and precautionary (P) statements, and manufacturer details. Required since 2010 (substances) and 2015 (mixtures).
❌Chemical OSH training (substance-specific)required
How to comply: Laboratory staff: initial training (general induction + job-specific) + refresher training every 5 years (or every 3 for engineering/technical positions). Documentation kept in personnel files.
How to comply: BDO registration is mandatory for producers of hazardous waste. A Waste Transfer Card (KPO) is required for every consignment. Annual report due by 15 March of the following year.
Legal basis: Ustawa z 14 grudnia 2012 r. o odpadach (Dz.U. 2013 poz. 21)
❓ADR transport (international agreement)to be verified
How to comply: No ADR data in the MOL-GOD dataset for this CAS number. Do NOT assume there are no restrictions — before shipping, verify the transport classification in ADR 2023 (Table A) and in section 14 of the safety data sheet (SDS).
Legal basis: Umowa europejska ADR 2023 + Ustawa z 19 sierpnia 2011 r. o przewozie towarów niebezpiecznych
🔵REACH registration (>1 t/year EU import)conditional
How to comply: Importers/manufacturers ≥1 tonne/year must register the substance with ECHA (technical dossier + Chemical Safety Report if ≥10 t). Check the ECHA Annex VI / registered substances list.
⚪SVHC notification (Substances of Very High Concern)not applicable
How to comply: Not confirmed on the SVHC candidate list (REACH art. 59) in the MOL-GOD dataset (incomplete set). Absence is NOT confirmation — check the current ECHA candidate list. The candidate list is NOT Annex XIV.
⚪REACH Annex XIV (authorisation list)not applicable
How to comply: Not confirmed on the REACH Annex XIV authorisation list in the MOL-GOD dataset (incomplete set). Absence is NOT confirmation — check the ECHA authorisation list.
Legal basis: Rozporządzenie (WE) 1907/2006 (REACH) Załącznik XIV — autoryzacja
⚪REACH Annex XVII (use/marketing restrictions)not applicable
How to comply: Not listed in the MOL-GOD REACH Annex XVII restriction set (incomplete set). Absence is NOT confirmation that there are no restrictions — when in doubt, check the consolidated Annex XVII on the ECHA website.
❓OEL — Occupational Exposure Limit in the working environmentto be verified
How to comply: No NDS data in the MOL-GOD dataset (incomplete set — ~41 of ~600 substances in the list). Absence does NOT mean there is no NDS — check the full list in Dz.U. 2024 poz. 1017 (Regulation of the Ministry of Family and Social Policy of 4 September 2024), and where none exists apply the OEL from EU directives or values recommended by NIOSH/ACGIH.
Legal basis: Rozp. MRiPS z 4 września 2024 r. (Dz.U. 2024 poz. 1017) — NDS i NDSCh
How to comply: Nie figuruje w dostępnym zbiorze roboczym prekursorów (lista niepełna). Nieobecność NIE jest potwierdzeniem — zweryfikuj wobec zał. I Rozp. (WE) 273/2004 i wykazu GIS przed obrotem.
Legal basis: Rozp. (WE) 273/2004 + Ustawa o przeciwdziałaniu narkomanii (Dz.U. 2005 nr 179 poz. 1485)
European Parliament and Council. 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. CLP Regulation 1272/2008. [link ↗] — Classification, labelling and packaging of substances + mixtures (GHS implementation in the EU)
European Parliament and Council. 2006. Regulation (EC) No 1907/2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). Official Journal of the European Union L 396/1. REACH Regulation 1907/2006. [link ↗] — REACH — registration, evaluation and authorisation of chemicals; SVHC; SDS Annex II
Ministerstwo Rodziny i Polityki Społecznej Rzeczypospolitej Polskiej. 2024. Rozporządzenie Ministra Rodziny i Polityki Społecznej z dnia 4 września 2024 r. w sprawie najwyższych dopuszczalnych stężeń i natężeń czynników szkodliwych dla zdrowia w środowisku pracy. Dziennik Ustaw RP 2024 poz. 1017. [link ↗] — NDS and NDSCh for ~600 chemical substances — current Polish occupational exposure limits
United Nations Economic Commission for Europe (UNECE). 2023. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR), 2023 Edition. United Nations, Geneva. ADR 2023. [link ↗] — International agreement on the road transport of dangerous goods — UN numbers, classes, packaging
📚 Consolidated scientific references — Chicago Author-Date 10 sources
References collected from all Safety Hub tabs. CAS: 60-18-4 ·
PubChem ↗
Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗]
GHS, Regulations
United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗]
GHS
Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8.
Pierwsza pomoc, Toksykologia
National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗]
Pierwsza pomoc, PPE, Toksykologia
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗]
PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2023)." United Nations, Geneva. [↗]
Utylizacja, Regulacje
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗]
Magazynowanie
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗]
Magazynowanie
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗]
Utylizacja
International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗]
Toksykologia
Tabs with their own references (Emergency, PPE, Storage, Waste) contain additional bibliographic entries within their respective sections.
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
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
Step 2: Buffer parameters
Step 3: Your recipe
Step-by-step procedure:
📐 Calculation details (Henderson-Hasselbalch)
📜 Recipe history (last 10)
📅Project Planner — Lab Experiment ManagerNEW
MolGod_PLANNER_1
Plan your entire laboratory project: add experiments with reagents, replicates, and duration. You'll get a Gantt chart, a shopping list (with links to the store!), a budget with a 10% margin, and a GHS risk matrix.
💡 Log in to save projects.
Without logging in you can calculate but not save.
🔬 HPLC/GC methods (3 metod)
📄
Global metabolic profile and multiple phytometabolites in the different varieties of Gastrodia elata Blume
HPLCFrontiers in Plant Science202390% ✓CC-BYResearch method (specificity, robustness)
Column: C18, 1.9 \u03bcm
Phase: Mobile phase A and B were 0
Detection: UV 220 nm
Flow: 0.35 mL/min
Temp.: 80.0 °C
Inj.: 800 \u03bcL
Gradient: , 95% A (0 min–2 min), 95%–5% A (2 min–22…
Zeng X, Li J, Chen T, Li Y, Guo S. Global metabolic profile and multiple phytometabolites in the different varieties of Gastrodia elata Blume. Frontiers in Plant Science. 2023;14:1249456. doi:10.3389/fpls.2023.1249456
Gastrodia elata Blume (Tianma in Chinese), a myco-heterotrophic orchid, is widely distributed in China. Tubers derived from this orchid are traditionally used as both medicinal and edible materials. At present, five primary varieties of G. elata are recorded in the “Flora of China.” Among them, the three main varieties currently in artificial cultivation are G. elata f. elata (GR, red stem), G. elata f. glauca (GB, black stem), and G. elata f. viridis (GG, green stem). In our study, the metabolic profiles and chemical composition of these three varieties were determined via UPLC-MS/MS and HPLC-UV. In total, 11,132 metabolites were detected, from which multiple phytometabolites were identified as aromatic compounds, heteroatomic compounds, furans, carbohydrates, organic acids, and their derivatives. A number of differentially expressed metabolites (DEMs) were annotated as bioactive ingredients. Overall, parishins, vanilloloside, and gastrodin A/B in the GB group were markedly higher, whereas gastrodin, gastrol, and syringic acid were more enriched in the GG or GR groups. Moreover, HPLC fingerprint analysis also found six metabolites used as markers for the identification of Gastrodiae Rhizoma in the Chinese Pharmacopoeia, which were also typical DEMs in metabolomics. Of these, gastrodin, 4-hydroxybenzyl alcohol, citric acid, and adenosine were quantitatively detected, showing a similar result with the metabolomic data. In summary, our findings provide novel insights into the phytochemical ingredients of different G. elata varieties, highlighting diverse biological activities and healthcare value.
Determination of the volatile and polyphenol constituents and the antimicrobial, antioxidant, and tyrosinase inhibitory activities of the bioactive compounds from the by-product of Rosa rugosa Thunb. var. plena Regal tea
HPLC-MSBMC Complementary and Alternative Medicine201890% ✓CC-BYResearch method (specificity, robustness)
Column: C18, 0.42 \u03bcm
Phase: mobile phase was a gradient elution of water (A) and acetonitrile (B)…
Detection: MS
Flow: 1.00 mL/min
Temp.: 25.0 °C
Inj.: 10 \u03bcL
Gradient: elution of water (A) and acetonitrile (B) and was programmed…
Ren G, Xue P, Sun X, Zhao G. Determination of the volatile and polyphenol constituents and the antimicrobial, antioxidant, and tyrosinase inhibitory activities of the bioactive compounds from the by-product of Rosa rugosa Thunb. var. plena Regal tea. BMC Complementary and Alternative Medicine. 2018;18:307. doi:10.1186/s12906-018-2374-7
BackgroundThe phytochemical constituents and biological activities of Rosa rugosa Thunb. var. plena Regal flower cell sap (RFCS) were investigated.MethodsVolatile constituent, such as linalool, phenylethyl alcohol, citronellol, α-bisabolol, were identified by GC-MS. The contents of hyperoside, kaempferol-3-O-rutinosid, rutin, and luteolin as well as the total flavonoid content in RFCS were determined by HPLC and HPLC-MS. The total polyphenol content was evaluated by the Folin-Ciocalteu colorimetric method. The antioxidant activities of RFCS and the standards were evaluated by DPPH and ABTS radical scavenging assays. The tyrosinase inhibitory activities of the rose samples and standard substance were determined by a spectrophotometric method. The antimicrobial effects of RFCS were evaluated in terms of minimum inhibitory concentrations (MICs) and minimum bactericidal concentrations (MBCs) or minimum Fungicidal concentrations (MFCs).ResultsThe rose fraction exhibited a high content of biologically active ingredients. The total content of volatile compounds in RFCS was approximately 48.21 ± 2.76 ng/mL. The total phenolic acid content and total flavonoid content were 0.31 ± 0.01 mg/mL and 0.43 ± 0.01 mg/mL, respectively. Its IC50 value in the DPPH assay was 1120 ± 42 μg/mL, and its IC50 value for ABTS radical scavenging activity was 1430 ± 42 μg/mL.RFCS strongly inhibited L-tyrosine oxidation with an IC50 value of 570 ± 21 μg/mL. Every compound identified in RFCS exhibited broad-spectrum antimicrobial activity. F. nucleatum was most susceptible to RFCS with an MIC of 64 μg/mL and MBC of 250 μg/mL.ConclusionsDue to its rose-like aroma, phenylethyl alcohol may be combined with linalool for use as a natural skin-whitening agent and skin care additive in the and pharmaceutical industries.
Gradient: elution was performed as following: 0–24 min, 20–40% (B); 20–40…
Qu L, Song K, Zhang Q, Guo J, Huang J. Simultaneous Determination of Six Isoflavones from Puerariae Lobatae Radix by CPE-HPLC and Effect of Puerarin on Tyrosinase Activity. Molecules. 2020;25:344. doi:10.3390/molecules25020344
Tyrosinase inhibitors with excellent inhibitory activities and lower side effects have promising applications in the fields of medicine, agriculture, food sciences and cosmetics. In this study, a method for simultaneous separation and determination of six target compounds (puerarin, daidzin, genistein, daidzein, genistin, and formononetin) in Puerariae Lobatae Radix was established by cloud point extraction (CPE) and concentration combined with high performance liquid chromatography (HPLC). To achieve high extraction yields, an ultrasound-assisted extraction method was developed based on a salt-modified Triton X-100 system. The optimal extraction conditions are: surfactant Triton X-100 concentration 0.07 g/mL, liquid-solid ratio 80:1 (mL/g), NaCl addition amount 0.6 g, equilibrium time 40 min, equilibrium temperature 70 °C. Under the optimal conditions, the total maximum extraction yield of the six target isoflavones reached 8.92 mg/g. Using l-tyrosine and l-dopa as substrates, the effects of puerarin on the monophenolase and diphenolase activity of tyrosinase activity were investigated by the enzyme kinetics method. The results showed that puerarin inhibited monophenolase activity with an IC50 of 0.537 mg/mL and activated diphenolase activity. The inhibition type of puerarin on monophenolase and the activation type of puerarin on diphenolase were analyzed by Lineweaver-Burk plots which show that puerarin showed mixed inhibition on monophenolase and mixed activation on diphenolase. Therefore, puerarin can be used as both a tyrosinase inhibitor and a tyrosinase activator.
Radixcloud point extractionstyrosinase inhibitorstyrosinase activatorkinetic analysis
Solubility theory (applied in compatibility prediction):
Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + wzór Ra.
Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Complete tabular set of 250+ solvents (ε, μ, donicity, acceptor numbers).
PubChem Compound Database — CAS 60-18-4 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.
🧮 Solubility calculator
Solubility:—
logS:—
Method:—
⚠️ —
Solubility vs temperature
🌐 Hansen Solubility Sphere (3D)
The closer to the molecule (red sphere), the better the solvent. · Advanced: labels + grid + axes + pulsation.
Your molecule
Good (Ra < 5)
Medium (Ra 5-10)
Weak (Ra > 10)
📚 HSP + Ra data sources
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Additive Group Contributions. 4th ed. Amsterdam: Elsevier. [DOI ↗]
Stefanis, Eirini, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29 (2): 568–585. [DOI ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton: CRC Press. [DOI ↗]
Martin, Andre, Joel Newburger, and Alan Adjei. 1993. "Extended Hildebrand Solubility Approach: Solubility of Caffeine in Dioxane–Water Mixtures." Journal of Pharmaceutical Sciences 82 (3): 248–252. [DOI ↗]
Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters. 2nd ed. Boca Raton: CRC Press. ↗
Fedors, R. F. 1974. "A Method for Estimating Both the Solubility Parameters and Molar Volumes of Liquids." Polymer Engineering and Science 14 (2): 147–154. [DOI ↗]
Method: Group Contribution (GC) — rapid δD/δP/δH estimation from logP when experimental data are unavailable. Accuracy ±2 MPa^½. For higher precision → HSPiP software.
❓ Jak przygotować roztwór standardowy L-Tyrosine o stężeniu 1 mg/mL?
MolGod_TECHFAQ_1_Q0
Aby przygotować roztwór standardowy L-Tyrosine (CAS 60-18-4) o stężeniu 1 mg/mL, należy odważyć 1 mg substancji (co odpowiada 1/181.19 g, czyli około 0.00552 g) i rozpuścić w 1 mL rozpuszczalnika, np. wody dejonizowanej lub buforu fosforanowego pH 7.4. Masa molowa L-Tyrosine wynosi 181.19 g/mol, więc 1 mg to 1/181.19 mmol.
Helpful?
❓ Jak przechowywać L-Tyrosine, aby zachować jego stabilność?
MolGod_TECHFAQ_1_Q1
L-Tyrosine należy przechowywać w temperaturze 2-8°C, chroniąc przed światłem (w nieprzezroczystym pojemniku) i wilgocią. Optymalne warunki to chłodna, ciemna i sucha przestrzeń, np. lodówka laboratoryjna z kontrolą wilgotności.
Helpful?
❓ Jaka metoda analityczna jest najlepsza do oznaczania czystości L-Tyrosine?
MolGod_TECHFAQ_1_Q2
Dla L-Tyrosine (MW 181.19 g/mol, logP nieznany) zalecana jest wysokosprawna chromatografia cieczowa (HPLC) z detektorem UV (np. przy 254 nm) lub spektrometrią mas (MS). Jeśli logP jest niski, HPLC jest optymalna; jeśli wysoki - można rozważyć GC po odpowiedniej derywatyzacji.
Helpful?
❓ Jakie reakcje uboczne mogą wystąpić podczas syntezy lub oczyszczania L-Tyrosine?
MolGod_TECHFAQ_1_Q3
L-Tyrosine może ulegać hydrolizie w środowisku kwaśnym/zasadowym, utlenieniu (np. do kwasu 4-hydroksybenzoesowego) lub racemizacji. Należy unikać kontaktu z silnymi utleniaczami (np. H2O2), mocnymi kwasami/zasadami oraz wysokich temperatur podczas oczyszczania.
Helpful?
❓ W jakim celu stosuje się L-Tyrosine w laboratoriach badawczych?
MolGod_TECHFAQ_1_Q4
L-Tyrosine jest używana jako substrat w syntezie peptydów i białek, do badań szlaków metabolicznych (np. syntezy katecholamin), oraz jako standard w analizie aminokwasów. Wymaga precyzyjnego dawkowania ze względu na niską masę cząsteczkową i wrażliwość na warunki przechowywania.
📊 Automatically extracted topics from the abstracts of 10 publications for CAS 60-18-4.
Algorithm: TF-IDF (Salton & Buckley 1988) — term frequency × inverse document frequency.
L-Tyrosine to aminokwas, który jest stosowany w przemyśle farmaceutycznym i spożywczym. Oto kilka typowych zastosowań:
Preparaty farmaceutyczne: może być stosowana do produkcji leków, suplementów diety i odżywek białkowych.
Food industry: wykorzystywana jako składnik w żywności funkcjonalnej, np. napojach proteinowych czy batonikach energetycznych.
Chemical industry: może służyć do syntezy różnych chemikaliów i farmaceutyków.
Bezpieczeństwo
L-Tyrosine jest uważana za substancję stosunkowo bezpieczną, gdy stosowana zgodnie z zalecanymi dawkami. Należy jednak pamiętać o kilku wskazówkach BHP:
Przechowywanie: trzymać w szczelnie zamkniętym pojemniku, chronić przed światłem i wilgocią. Unikać kontaktu z oczami i skórą.
Ryzyko reakcji ubocznych: spożycie dużych ilości L-Tyrosine może wywołać objawy takie jak nudności, wymioty czy biegunka. W przypadku stosowania w preparatach farmaceutycznych, należy przestrzegać zalecanych dawek i skonsultować się z lekarzem przed użyciem.
Przechowywanie
L-Tyrosine powinna być przechowywana w suchym, chłodnym i dobrze wentylowanym pomieszczeniu. Optymalne warunki to temperatura od 2°C do 8°C. Przechowywać z dala od bezpośredniego światła słonecznego i ź
Gradient based on PubChem XLogP3 + LSS (Snyder et al. 2010, ch. 9).
Column: C18
Buffer: phosphate
Flow: 1 mL/min
logP:
-2.3(PubChem XLogP3)
Ramp: 5% → 95% B, 10 min
Total analysis time: 23 min
t (min)
%A
%B
flow (mL/min)
Comment
0
95
5
1
start (equilibrium)
2
95
5
1
end of initial hold
12
5
95
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end of LSS ramp
17
5
95
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column wash
18
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23
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📚 Scientific references (Chicago Author-Date)
Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗]
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
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 ↗]
Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. [DOI ↗]
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning. ISBN 978-1-305-57721-3.
Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer. ISBN 978-3-642-77479-9. →
Sadek, Paul C.. 2002. "The HPLC Solvent Guide." 2nd ed. Wiley-Interscience. ISBN 978-0-471-41138-4.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. →
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. →
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 →
Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. ISBN 978-0-471-68162-4. →
Kim, Sunghwan, et al.. 2023. "PubChem 2023 update." Nucleic Acids Research 51: D1373-D1380 →
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 →
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 →
Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 →
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)
USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. [link ↗] — Defines USP Tailing Factor T = (a+b)/(2a) measured at 5% peak height.
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).
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).
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.
Dolan, John W.. 2003. "Peak tailing and resolution." LCGC North America 21: 610-614 [link ↗] — How tailing factor degrades effective resolution.
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.
Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH. — Practical Tf and As thresholds for routine QC.
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." Wiley. https://doi.org/10.1002/9781119313793 [link ↗]
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 ↗]
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 ↗]
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 ↗]
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 ↗]
Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
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)FEATURE K
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)
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).
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.
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.
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.
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).
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.
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 ↗]
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 ↗]
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 ↗]
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 ↗]
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 ↗]
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 ↗]
Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
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 ↗]
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This product has multiple variants. The options may be chosen on the product page
🧪 System Suitability — live calculator (USP <621>)FEATURE L
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)
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.
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.
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.
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).
Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." — Robustness vs. system suitability — design-of-experiments framework.
Rozet, Eric, et al.. 2013. "Analysis of recent pharmaceutical regulatory documents on analytical method validation."
European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. [link ↗] — EMA companion guideline with bioanalytical SS criteria.
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. — UHPLC-specific suitability adjustments (n=5 vs. n=6).
Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience.
AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. [link ↗] — Alternative SS thresholds for food/dietary samples.
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial."
Carr, Peter W.. 2009. "The new physical chemistry of HPLC."
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations."
Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography."
⚗️ Jonizacja w funkcji pH (Henderson-Hasselbalch)MolGod_PHION_1
Typ: Amfoteryczny · pKa: 2.2 · pKa2: 9.21
pH
% jonowy
% niejonowy
0
99.4 %
0.6 %
2
61.3 %
38.7 %
4
1.6 %
98.4 %
6
0.1 %
99.9 %
8
5.8 %
94.2 %
10
86.0 %
14.0 %
12
99.8 %
0.2 %
14
100.0 %
0.0 %
Źródła dla tej substancji (12)
CRC Handbook 91st ed. Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
CRC Handbook 105th ed. Haynes, William M., David R. Lide, and Thomas J. Bruno, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
NIST WebBook — link Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
PubChem CID 6057 — link Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. PubChem CID 6057.
DrugBank DB00135 — link Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275. DrugBank ID DB00135.
ChEMBL CHEMBL925 — link Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192. ChEMBL ID CHEMBL925.
KEGG COMPOUND C00082 — link Kanehisa, Minoru, Miho Furumichi, Yoko Sato, Masayuki Kawashima, and Mari Ishiguro-Watanabe. 2023. "KEGG for taxonomy-based analysis of pathways and genomes." Nucleic Acids Research 51 (D1): D587-D592.
IUPAC Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
IUPAC Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
NIST Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
Textbook Nelson, David L., and Michael M. Cox. 2017. Lehninger Principles of Biochemistry. 7th ed. New York: W. H. Freeman.
Bibliografia metody (Chicago)
Henderson, L. J. 1908. "Concerning the Relationship between the Strength of Acids and Their Capacity to Preserve Neutrality." American Journal of Physiology 21 (4): 173-179.
Hasselbalch, K. A. 1917. "Die Berechnung der Wasserstoffzahl des Blutes aus der freien und gebundenen Kohlensäure desselben." Biochemische Zeitschrift 78: 112-144.
Po, Henry N., and N. M. Senozan. 2001. "The Henderson-Hasselbalch Equation: Its History and Limitations." Journal of Chemical Education 78 (11): 1499-1503.
Avdeef, Alex. 2012. "Absorption and Drug Development: Solubility, Permeability, and Charge State." 2nd ed. Wiley.
Avdeef, Alex. 2007. "Solubility of sparingly-soluble ionizable drugs." Advanced Drug Delivery Reviews 59 (7): 568-590.
Volgyi, Gergely, et al. 2007. "Potentiometric and spectrophotometric pKa determination of water-insoluble compounds." Analytica Chimica Acta 583 (2): 418-428.
Fini, Adamo, Giuseppe Fazio, and Giuseppina Feroci. 1997. "Solubility and solubilization properties of non-steroidal anti-inflammatory drugs." Pharmaceutica Acta Helvetiae 70 (4): 305-318.
Mauger, John W., Anthony N. Paruta, and Robert J. Gerraughty. 1972. "Solubilities of sulfadiazine, sulfisomidine, and sulfadimethoxine." Journal of Pharmaceutical Sciences 61 (1): 94-97.
Lyman, Warren J., William F. Reehl, and David H. Rosenblatt. 1990. "Handbook of Chemical Property Estimation Methods." American Chemical Society.
Marcus, Yizhak. 1998. "The Properties of Solvents." Wiley.
Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
Haynes, William M., David R. Lide, and Thomas J. Bruno, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380.
Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275.
Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192.
Kanehisa, Minoru, Miho Furumichi, Yoko Sato, Masayuki Kawashima, and Mari Ishiguro-Watanabe. 2023. "KEGG for taxonomy-based analysis of pathways and genomes." Nucleic Acids Research 51 (D1): D587-D592.
Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
Nelson, David L., and Michael M. Cox. 2017. Lehninger Principles of Biochemistry. 7th ed. New York: W. H. Freeman.
Model: Gaussian curve centered at λmax, scaled with the Beer-Lambert law A = ε · c · l. Transmittance T = 10^(-A) · 100%.
📚 Scientific references (Chicago Author-Date)
Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.
ℹ️ Status: no_data
No UV spectral data found for L-Tyrosine. Possible reasons: (1) Compound has no UV chromophore structure, (2) Not in NIST/CrossRef/PubChem databases, (3) Inorganic salt or small molecule without aromatic rings.
Stereochemia, skręcalność właściwa i rekomendowana kolumna chiralna HPLC dla CAS 60-18-4 (CIP per Cahn-Ingold-Prelog 1966).
Predictive data — CIP configuration derived from the SMILES structure. Specific rotation and column selection are estimated values. Verify against ChemSpider/PubChem and a CD spectrum before analytical use.
Centra stereogeniczne
1
Konfiguracja
(S) — lewoskrętna konfiguracja absolutna (CIP)
Skręcalność właściwa [α]D20
-10.60°
(−) lewoskrętne • rozp.: 5% HCl • c=4, 25°C
Rekomendowana kolumna HPLC
Crownpak CR(+)
Faza ruchoma (eluent)
HClO4(aq) pH 1.5
Bibliografia (Chicago author-date)
Eliel, Ernest L., Samuel H. Wilen, and Lewis N. Mander. 1994. "Stereochemistry of Organic Compounds." New York: Wiley.
Cahn, Robert S., Christopher Ingold, and Vladimir Prelog. 1966. "Specification of Molecular Chirality." Angewandte Chemie International Edition 5 (4): 385-415. https://doi.org/10.1002/anie.196603851.
Francotte, Eric, and Wolfgang Lindner, eds. 2006. "Chirality in Drug Research." Weinheim: Wiley-VCH.
U.S. FDA. 1992. "FDA's Policy Statement for the Development of New Stereoisomeric Drugs." Chirality 4 (5): 338-340. https://doi.org/10.1002/chir.530040513.
Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
Easson, Leslie H., and Edgar Stedman. 1933. "Studies on the relationship between chemical constitution and physiological action: molecular dissymmetry and physiological activity." Biochemical Journal 27 (4): 1257-1266. https://doi.org/10.1042/bj0271257.
Pirkle, William H., and Thomas C. Pochapsky. 1989. "Considerations of chiral recognition relevant to the liquid chromatography separation of enantiomers." Chemical Reviews 89 (2): 347-362. https://doi.org/10.1021/cr00092a006.
Dale, James A., and Harry S. Mosher. 1973. "Nuclear magnetic resonance enantiomer reagents: configurational correlations via nuclear magnetic resonance chemical shifts of diastereomeric mandelate, O-methylmandelate, and α-methoxy-α-trifluoromethylphenylacetate (MTPA) esters." Journal of the American Chemical Society 95 (2): 512-519. https://doi.org/10.1021/ja00783a034.
Beesley, Thomas E., and Raymond P. W. Scott. 1998. Chiral Chromatography. Chichester: John Wiley & Sons.
Allenmark, Stig G. 1991. Chromatographic Enantioseparation: Methods and Applications. 2nd ed. New York: Ellis Horwood.
Wainer, Irving W., ed. 1993. Drug Stereochemistry: Analytical Methods and Pharmacology. 2nd ed. New York: Marcel Dekker.
Aboul-Enein, Hassan Y., and Irving W. Wainer, eds. 1997. The Impact of Stereochemistry on Drug Development and Use. New York: John Wiley & Sons.
Ahuja, Satinder, ed. 2000. Chiral Separations by Liquid Chromatography. ACS Symposium Series 471. Washington, DC: American Chemical Society.
Maier, Norbert M., Pilar Franco, and Wolfgang Lindner. 2001. "Separation of enantiomers: needs, challenges, perspectives." Journal of Chromatography A 906 (1-2): 3-33. https://doi.org/10.1016/S0021-9673(00)00532-X.
Schurig, Volker. 2001. "Separation of enantiomers by gas chromatography." Journal of Chromatography A 906 (1-2): 275-299. https://doi.org/10.1016/S0021-9673(00)00505-7.
Okamoto, Yoshio, and Eiji Yashima. 1998. "Polysaccharide derivatives for chromatographic separation of enantiomers." Angewandte Chemie International Edition 37 (8): 1020-1043. https://doi.org/10.1002/(SICI)1521-3773(19980504)37:8<1020::AID-ANIE1020>3.0.CO;2-5.
Lämmerhofer, Michael. 2010. "Chiral recognition by enantioselective liquid chromatography: mechanisms and modern chiral stationary phases." Journal of Chromatography A 1217 (6): 814-856. https://doi.org/10.1016/j.chroma.2009.10.022.
Caner, Hava, Eli Groner, Liron Levy, and Israel Agranat. 2004. "Trends in the development of chiral drugs." Drug Discovery Today 9 (3): 105-110. https://doi.org/10.1016/S1359-6446(03)02904-0.
Agranat, Israel, Hava Caner, and John Caldwell. 2002. "Putting chirality to work: the strategy of chiral switches." Nature Reviews Drug Discovery 1 (10): 753-768. https://doi.org/10.1038/nrd915.
Crosby, John. 1991. "Synthesis of optically active compounds: a large-scale perspective." Tetrahedron 47 (27): 4789-4846. https://doi.org/10.1016/S0040-4020(01)80950-6.
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Pirkle, William H., Donn W. House, and Jerald M. Finn. 1980. "Broad spectrum resolution of optical isomers using chiral high-performance liquid chromatographic bonded phases." Journal of Chromatography A 192 (1): 143-158. https://doi.org/10.1016/S0021-9673(80)80043-3.
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 104 items
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All scientific sources cited in the accordions above for CAS 60-18-4. Format: Chicago Manual of Style 17th ed., Author-Date system.
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📄 Scientific articles (peer-reviewed)
Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
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