苯 — 标签 CAS 71-43-2

苯

IARC第1组 — 对人类致癌的物质
CAS: 71-43-2 | IARC来源
EU SVHCUS TSCAUK UK_SVHCCA DSL_TOXICAU AICSMolGod评分：主要

5,99 €

化学品 Benzen (CAS 71-43-2)。完整百科卡片 — 分类、性质和安全数据 — 如下。

🔒 系统已阻止销售

Benzen · 限制（REACH 附件 XVII）

附件 XVII · 第 67 条第 1 款 · REACH 法规（EC）第 1907/2006 号

此拦截依据法规基准自动施加，而非运营者的决定。 法律依据 ↗

MolGod_SDSCARD_1
REACH 2020/878
v1 · 16.07.2026
Category:
🧬 3D分子可视化器
正在加载分子...
3D模型Benzen，CAS 71-43-2，分子式C₆H₆, 摩尔质量 78.11 g/mol
化学概述: BenzenMolGod_OVERVIEW_1
分子式C₆H₆
分子量78.11 g/mol
熔点5.49 °C
沸点80.09 °C
密度0.8765 g/cm³
LogP（亲脂性）2.13
SMILESc1ccccc1

同义词: Benzene

数据来源： PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
最后更新： 2026-11-10

科学研究

[1]EuropePMC2026
Dominant factors governing benzene adsorption in soils: thermodynamic analysis and predictive modeling.
Chen, K; Zhu, H; Fu, Q; Rao, X. 2026. "Dominant factors governing benzene adsorption in soils: thermodynamic analysis and predictive modeling." Environmental science. Processes & impacts. https://doi.
查看完整研究 ↗
[2]EuropePMC2026
Strain, Chain, Repeat: Synthesis and Optoelectronic Properties of Poly(Naphthalene Benzene Vinylene)s.
Dhungel, B; Klopfenstein, M; Keer, A; Hannigan, MD. 2026. "Strain, Chain, Repeat: Synthesis and Optoelectronic Properties of Poly(Naphthalene Benzene Vinylene)s." ACS macro letters. https://doi.org/10
查看完整研究 ↗
[3]EuropePMC2026
Long-Term Ambient Benzene Exposure and Brain Disorders Among Urban Adults: Effect Modification by Genetic Susceptibility and Potential Mediation…
Guo, J; Zhong, X; Koutrakis, P; Vieira, CLZ. 2026. "Long-Term Ambient Benzene Exposure and Brain Disorders Among Urban Adults: Effect Modification by Genetic Susceptibility and Potential Mediation by
查看完整研究 ↗
[4]EuropePMC2026
Spatiotemporal variability of benzene in a petrochemical industrial complex: insights from repeated mobile SIFT-MS monitoring and comparison with…
Jung, JS; Choi, SJ; Lee, DK; Kim, SW. 2026. "Spatiotemporal variability of benzene in a petrochemical industrial complex: insights from repeated mobile SIFT-MS monitoring and comparison with Me-DOAS."
查看完整研究 ↗
[5]EuropePMC2026
Hydroxylation effects on the DFT-modeled adsorption of benzene and cyclohexane on hematite.
Zubieta, CE; Aquino-Linarez, LG; Rossi-Fernández, A; Belelli, PG. 2026. "Hydroxylation effects on the DFT-modeled adsorption of benzene and cyclohexane on hematite." Journal of molecular graphics & mo
查看完整研究 ↗
[6]EuropePMC2026
Direct Alkane-Benzene Coupling Reactions with Bifunctional Zeolite-Encapsulated Metal Catalysts with Subnanoscale Intimacy.
Wang, H; Gao, M; Li, W; He, Z. 2026. "Direct Alkane-Benzene Coupling Reactions with Bifunctional Zeolite-Encapsulated Metal Catalysts with Subnanoscale Intimacy." Journal of the American Chemical Soci
查看完整研究 ↗
[7]EuropePMC2026
Benzene exposures during tank washing activities on crude oil tankers.
Nicas, M. 2026. "Benzene exposures during tank washing activities on crude oil tankers." Annals of work exposures and health. https://doi.org/10.1093/annweh/wxag038.
查看完整研究 ↗
[8]EuropePMC2026
Engineering Oxygen Vacancies via Crystal-Phase Modulation in Mn-Ce Oxides for Toluene and Benzene Oxidation.
Lai, J; Li, Y; Yin, C; Mao, K. 2026. "Engineering Oxygen Vacancies via Crystal-Phase Modulation in Mn-Ce Oxides for Toluene and Benzene Oxidation." Inorganic chemistry. https://doi.org/10.1021/acs.ino
查看完整研究 ↗
📚 科学参考文献（芝加哥作者-日期格式） 16 refs · 2 baz

MOLEKUŁA 按CAS号参考文献（实时来自13+数据库）

来源： db:europepmc (16)

  1. db:europepmc Chen, K; Zhu, H; Fu, Q; Rao, X. 2026. "Dominant factors governing benzene adsorption in soils: thermodynamic analysis and predictive modeling." Environmental science. Processes & impacts. https://doi.org/10.1039/d6em00027d. →
  2. db:europepmc Dhungel, B; Klopfenstein, M; Keer, A; Hannigan, MD. 2026. "Strain, Chain, Repeat: Synthesis and Optoelectronic Properties of Poly(Naphthalene Benzene Vinylene)s." ACS macro letters. https://doi.org/10.1021/acsmacrolett.6c00194. →
  3. db:europepmc Guo, J; Zhong, X; Koutrakis, P; Vieira, CLZ. 2026. "Long-Term Ambient Benzene Exposure and Brain Disorders Among Urban Adults: Effect Modification by Genetic Susceptibility and Potential Mediation by Plasma Proteins." Advanced science (Weinheim, Baden-Wurttemberg, Germany). https://doi.org/10.1002/advs.75874. →
  4. db:europepmc Jung, JS; Choi, SJ; Lee, DK; Kim, SW. 2026. "Spatiotemporal variability of benzene in a petrochemical industrial complex: insights from repeated mobile SIFT-MS monitoring and comparison with Me-DOAS." Environmental monitoring and assessment. https://doi.org/10.1007/s10661-026-15488-7. →
  5. db:europepmc Zubieta, CE; Aquino-Linarez, LG; Rossi-Fernández, A; Belelli, PG. 2026. "Hydroxylation effects on the DFT-modeled adsorption of benzene and cyclohexane on hematite." Journal of molecular graphics & modelling. https://doi.org/10.1016/j.jmgm.2026.109457. →
  6. db:europepmc Wang, H; Gao, M; Li, W; He, Z. 2026. "Direct Alkane-Benzene Coupling Reactions with Bifunctional Zeolite-Encapsulated Metal Catalysts with Subnanoscale Intimacy." Journal of the American Chemical Society. https://doi.org/10.1021/jacs.5c21822. →
  7. db:europepmc Nicas, M. 2026. "Benzene exposures during tank washing activities on crude oil tankers." Annals of work exposures and health. https://doi.org/10.1093/annweh/wxag038. →
  8. db:europepmc Lai, J; Li, Y; Yin, C; Mao, K. 2026. "Engineering Oxygen Vacancies via Crystal-Phase Modulation in Mn-Ce Oxides for Toluene and Benzene Oxidation." Inorganic chemistry. https://doi.org/10.1021/acs.inorgchem.6c01240. →
  9. db:europepmc Demuth, T; Svatunek, D. 2026. "Insights into Tetrazine-Benzene Cycloadditions." The journal of physical chemistry. A. https://doi.org/10.1021/acs.jpca.6c01346. →
  10. db:europepmc Elhadad, SM; Ea, S; Saleh, IH; Omar, MY. 2026. "Sustainable indoor air quality via plant-based biofiltration evaluating benzene and toluene removal efficiency and health risk reduction in pharmaceutical laboratories." Scientific reports. https://doi.org/10.1038/s41598-026-54339-w. →
  11. db:europepmc Chen, H; Lin, B; Wei, W; Hao, J. 2026. "Mn-MIL-100-Derived CuO/Mn<sub>2</sub>O<sub>3</sub>-Mn<sub>5</sub>O<sub>8</sub> Composite Catalysts for Benzene Oxidation: Synergistic Effect and High Performance." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c00913. →
  12. db:europepmc Nishimura, N; Murakami, TN. 2026. "TIPS-benzene-based two-dimensional perovskites." Chemical communications (Cambridge, England). https://doi.org/10.1039/d6cc01157h. →
  13. db:europepmc Park, HW; Kim, Y; Lee, SY; Kim, Y. 2026. "Lymphoid neoplasms and benzene exposure using a revised classification scheme: systematic review and meta-analysis." Occupational and environmental medicine. https://doi.org/10.1136/oemed-2025-110652. →
  14. db:europepmc Choi, I; Choi, Y; Lee, HS; Jung, HY. 2026. "Hematopoietic carcinogen assessment in bulk chemical products and air samples: focus on benzene exposure among subway maintenance workers." Inhalation toxicology. https://doi.org/10.1080/08958378.2026.2671346. →
  15. db:europepmc Zhang, P; Hu, D; Yang, C; Mu, S. 2026. "Superior Benzene Catalytic Oxidation over Co<sub>3</sub>O<sub>4</sub> Catalysts with Oxygen Vacancy-Rich Co Sites." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c00687. →
  16. db:europepmc Smith, B; Cadby, P; DiNovi, M; Setzer, RW. 2010. "Application of the Margin of Exposure (MoE) approach to substances in food that are genotoxic and carcinogenic: example: benzene, CAS: 71-43-2." Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2009.10.015. →
📊 物理化学性质

快速参考

化学式： C₆H₆
分子量： 78.11 g/mol
CAS号： 71-43-2
外观： Clear, colorless liquid
气味： Aromatic odor
气味： Aromatic odor

详细性质

属性 值 单位 条件 来源
密度（ρ） 0.8765 g/cm³ 20 °C (68 °F) Reid, Prausnitz, Poling 4th ed. (1987)
熔点（mp） 5.49 °C (41.9 °F) 1 atm Reid, Prausnitz, Poling 4th ed. (1987)
沸点（bp） 80.09 °C (176.2 °F) 1 atm Reid, Prausnitz, Poling 4th ed. (1987)
闪点 -11.00 °C (12.2 °F) closed cup Reid, Prausnitz, Poling 4th ed. (1987)
蒸气压 95.200 mmHg 25 °C (77 °F) Reid, Prausnitz, Poling 4th ed. (1987)
水溶性 1.790 g/L 25 °C (77 °F) Reid, Prausnitz, Poling 4th ed. (1987)
黏度（η） 0.604 cP 25 °C (77 °F) Reid, Prausnitz, Poling 4th ed. (1987)
折射率（nD） 1.5011 20 °C (68 °F), D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 高级属性
表面张力 28.200 mN/m 20°C
介电常数（ε） 2.280 25°C
热容（Cp） 1.740 J/(g·K) 25°C

化学标识符

SMILES: c1ccccc1

数据来源： PubChem, NIST Chemistry WebBook, CRC Handbook of Chemistry and Physics (103rd ed.)

最后更新： 2026-06-30

物质监管状态
清单： EU/SVHC, US/TSCA, UK/UK_SVHC, CA/DSL_TOXIC, AU/AICS. 监管信息——不限制在本店购买。
🧮 化学计量计算器MolGod_STOICH_1
🔍 外部标识符MolGod_EXTID_1
13 / 16个ID系统81%
数据库标识符操作
CAS Registry Number71-43-2打开 →
PubChem CID241打开 →
InChIKeyUHOVQNZJYSORNB-UHFFFAOYSA-N打开 →
InChIInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
SMILESc1ccccc1
EC Number200-753-7打开 →
KEGG CompoundC01407打开 →
HMDBHMDB0001505打开 →
ChemSpider236打开 →
MeSH UID (NLM)D001554打开 →
UNII (FDA)J64922108F打开 →
NSC Number (NCI)67315打开 →
WikiData QIDQ2270打开 →

来源：PubChem (NIH)、Wikidata SPARQL、KEGG、ChEMBL (EBI)、CompTox CTX (EPA)。

📡 光谱学 — CAS 71-43-2MolGod_SPECHUB_MAIN
📊 光谱（NMR、IR、MS、UV-Vis） (1)

可用光谱类型： IR

红外光谱 (KBr, 4000-400 cm⁻¹)

440个数据点 · 来源： NIST WebBook · NIST ↗ · 📥 JCAMP-DX
📋 峰归属表
类型 位置 强度 归属
IR 450 0 —
IR 458 0 —
IR 466 0 —
IR 474 0 —
IR 482 0 —
IR 490 0 —
IR 498 0 —
IR 506 0 —
IR 514 0 —
IR 522 0 —
IR 530 0 —
IR 538 0 —
IR 546 0 —
IR 554 0 —
IR 562 0 —
IR 570 0 —
IR 578 0 —
IR 586 0 —
IR 594 0 —
IR 602 0 —
🎓 谱图解析指南（供学生使用）
如何解读IR光谱
  • 3200-3600 cm⁻¹ — O-H 伸缩 (宽峰 = 氢键)
  • 2850-3000 cm⁻¹ — C-H 伸缩 (sp³)
  • 1650-1750 cm⁻¹ — C=O 伸缩 (酮、醛、酯)
  • 1400-1600 cm⁻¹ — 芳香环振动
  • 1000-1300 cm⁻¹ — C-O 伸缩 (醚、醇)
  • 无吸收=无官能团→与参考谱图比较

来源： LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 科学参考文献（芝加哥作者-日期格式） (9 来源)

📚 书目参考文献正在生成中。下方提供了精选的通用教科书；CAS特定的Google Books可从管理面板获取。

  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. ↗
📐 理化性质（数据库） 25 字段 MolGod评分：主要
属性 值 单位 条件 来源
熔点 5.49 [4][6][11] °C 1 atm Reid, Prausnitz, Poling 4th ed. (1987)
沸点 80.09 [4][6][11] °C 760 mmHg Reid, Prausnitz, Poling 4th ed. (1987)
水溶性 1.790 [4] g/L 25°C Reid, Prausnitz, Poling 4th ed. (1987)
密度 (ρ) 0.8765 [4] g/cm³ 20°C Reid, Prausnitz, Poling 4th ed. (1987)
折射率 (n_D) 1.5011 [4] — 20°C, sodium D Reid, Prausnitz, Poling 4th ed. (1987)
黏度 (η) 0.604 [4] cP 25°C Reid, Prausnitz, Poling 4th ed. (1987)
蒸气压 95.200 [4] mmHg 25°C Reid, Prausnitz, Poling 4th ed. (1987)
闪点 -11.00 [4] °C closed cup Reid, Prausnitz, Poling 4th ed. (1987)
自燃温度 498.00 [4] °C in air Reid, Prausnitz, Poling 4th ed. (1987)
UV λmax 254 [4][2] nm water/MeOH Reid, Prausnitz, Poling 4th ed. (1987)
UV εmax 200 [4][2] M⁻¹·cm⁻¹ at λmax Reid, Prausnitz, Poling 4th ed. (1987)
UV λmax (替代) 204 [4][2] nm cyclohexane (E2 band) Reid, Prausnitz, Poling 4th ed. (1987)
logP (辛醇/水) 2.130 [4][8][9] — 25°C Reid, Prausnitz, Poling 4th ed. (1987)
logD (pH 7) 2.130 [4][8][9] — pH 7.4 Reid, Prausnitz, Poling 4th ed. (1987)
介电常数 (ε) 2.280 [4] — 25°C Reid, Prausnitz, Poling 4th ed. (1987)
表面张力 28.200 [4] mN/m 20°C Reid, Prausnitz, Poling 4th ed. (1987)
比热容 (cp) 1.740 [4] J/(g·K) 25°C Reid, Prausnitz, Poling 4th ed. (1987)
热导率 (k) 0.1410 [4] W/(m·K) 25°C Reid, Prausnitz, Poling 4th ed. (1987)
偶极矩 (μ) 0.000 [4] D gas phase Reid, Prausnitz, Poling 4th ed. (1987)
ΔH 汽化 33.830 [4] kJ/mol NBP Reid, Prausnitz, Poling 4th ed. (1987)
ΔH 熔化 9.950 [4] kJ/mol at mp Reid, Prausnitz, Poling 4th ed. (1987)
临界温度 (Tc) 288.90 [4] °C critical point Reid, Prausnitz, Poling 4th ed. (1987)
临界压力 (Pc) 48.900 [4] bar critical point Reid, Prausnitz, Poling 4th ed. (1987)
偏心因子 (ω) 0.2120 [4] — Pitzer Reid, Prausnitz, Poling 4th ed. (1987)
乙醇溶解度 miscible [4] g/L 25°C Reid, Prausnitz, Poling 4th ed. (1987)
📚 科学参考文献（芝加哥作者-日期格式） (12 来源)
  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. ↗
🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入Benzen浓度（任意单位），其余将自动计算。

分子量： 78.11 g/mol · IUPAC Gold Book ↗

⚗️ 转换公式及引用（每个公式）
转换分子式准确度来源
% (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)
📚 参考文献（8个权威来源）
  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
🧪 溶液制备向导 WIZARD MolGod_PREP_1
① 选择浓度
② 目标体积
③ 溶剂

计算依据： IUPAC Gold Book ↗, Merck ↗

溶剂兼容性MolGod_SOLV_1

基于水溶性和logP的估算。指示性数据——不能替代实验研究。

溶剂兼容性备注参考文献
Water~ 中等中等logP
EtOH+ 良好EtOH — 通用极性溶剂
Acetone+ 良好丙酮 — 适用于中等极性化合物
DCM+ 良好DCM — 适用于非极性化合物
DMSO+ 良好DMSO — 强非质子溶剂
THF+ 良好THF — 溶解度范围广
Hexane- 差在己烷中溶解性差
CHCl3+ 良好CHCl3 — 适用于中等极性和非极性化合物

logP/溶解性的数据来源： logP: 2.13

📚 溶剂的科学参考文献（芝加哥作者-日期格式）——点击展开

每种溶剂均有5个独立的科学来源支持（NIST/CRC/IARC/Hansen/Reichardt/Smallwood/GESTIS）。完整引文如下。

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 ↗]
溶解性理论（应用于相容性预测）：
  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三元组（dD, dP, dH）+ Ra公式。
  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 71-43-2 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

🔬 纯度检查指南 质量控制

使用标准化分析方法验证试剂纯度。选择下方的测试方法并输入您的测量结果，系统将自动计算。

🛡️ 安全 — CAS 71-43-2MolGod_SAFEHUB_MAIN
数据限制说明。 本页安全信息仅供参考，不能替代完整的安全数据表（SDS）。使用产品前，请查阅制造商当前的安全数据表以及GHS/CLP指南。CLP分类适用于纯散装物质，不适用于商业制剂。

GHS/CLP分类——(EC) No 1272/2008法规 + UN GHS Rev. 9 (2021)。

⚠️ 危险 (Danger)
GHS02 — 易燃
GHS02 易燃
GHS07 — 刺激性/有害
GHS07 刺激性/有害
GHS08 — 健康危害
GHS08 健康危害

🚨 危险说明（H）

  • H225 — 高度易燃液体和蒸气
  • H350 — 可能致癌(说明接触途径――如已确证无其他接触途径造成这一危害)
  • H340 — 可能导致遗传性缺陷(说明接触途径――如已确证无其他接触途径造成这一危害)
  • H304 — 吞咽并进入呼吸道可能致命
  • H372 — 长期或反复接触会对器官造成伤害(说明已知的所有受影响器官)( 说明接触途径――如已确证无其他接触途径造成这一危害)
  • H315 — 造成皮肤刺激
  • H319 — 造成严重眼刺激

🛡 防范说明（P）

  • P201 — 使用前取得专用说明。
  • P210 — 远离热源、热表面、火花、明火和其他点火源。禁止吸烟。
  • P260 — 不要吸入粉尘/烟/气体/气雾/蒸气/喷雾。
  • P280 — 戴防护手套/穿防护服/戴防护眼罩/戴防护面具/戴听力保护装置……

✓ 根据CLP法规(EC) 1272/2008附件VI的统一分类（官方、具有约束力的分类）。 索引号：601-020-00-8。

参考文献（芝加哥格式）： European Chemicals Agency. "benzene, Index No. 601-020-00-8." 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 — 组 1: 对人类致癌. (IARC/WHO对致癌性证据的独立评估 — 补充上述CLP分类。)
参考文献（芝加哥格式）： IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 71-43-2. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/. (Accessed 2026-11-12.)

翻译：CLP 法规 (EC) 1272/2008，附件 III 和 IV。数据：PubChem/NLM。

📚 综合科学参考文献 — Chicago Author-Date 10 来源

从所有Safety Hub选项卡收集的参考文献。CAS号： 71-43-2 · 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，法规
  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

具有自身参考文献的选项卡（紧急情况、个人防护装备、储存、废物）在其各自章节中包含额外的书目条目。

📈 分析统计（t检验·RSD·Grubbs·Q-Dixon） ICH Q2

粘贴一系列重复测量结果（CSV或每行一个数字）。计算器将计算平均值、标准差和95%置信区间，并检测异常值（Grubbs + Dixon Q）。

分隔符：逗号、空格、制表符、换行。至少3个测量值。
📐 统计公式
  • x̄ = Σxᵢ / n — 算术平均值
  • s² = Σ(xᵢ - x̄)² / (n-1) — 样本方差
  • s = √s² — 标准差
  • RSD% = (s / x̄) × 100% — 相对标准差
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs检验
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

来源：ICH Q2(R2) 分析方法验证 · ICH PDF ↗

🧪 缓冲液配方计算器 唯一
参考文献： pKa值来自 Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

从 20 种常用缓冲体系列表中选择 → 输入目标 pH → 获得精确配方，包括称量质量。

步骤 1：选择缓冲体系

📜 配方历史记录（最近 10 条）
🚚 运输分类（ADR / IATA / IMDG） UN1114
UN编号
UN1114
BENZENE
Flammable Carcinogen

🛣️ ADR 公路运输

类别:
3
包装组:
II
运输名称:
BENZENE
隧道代码:
(D/E)
Limited Quantity (L):
1

✈️ IATA 航空运输

类别:
3
包装说明:
352 / 364
最大数量（PAX）:
1 L
最大数量 (CAO):
60 L

🚢 IMDG 海运

类别:
3
EmS Code:
F-E, S-D

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

🔬 HPLC/GC方法 (1 方法)
📄
Annotation and Identification of Phytochemicals from Eleusine indica Using High-Performance Liquid Chromatography Tandem Mass Spectrometry: Databases-Driven Approach
LC-MS/MSMolecules202398% ✓CC-BYResearch method (specificity, robustness)
色谱柱： C18, 100 x 2.1 mm, 55 μm
相： Mobile phase A was UPW and mobile phase B was LCMS grade…
检测： UV 210 nm
流速： 0.80 mL/min
温度： 40.0 °C
Inj.: 5 μL
Gradient: was: 0 min; 10% B, 20 min; 100% B, 30…
LC-MS/MS Chromatogram💾 JCAMP📄 CSV
Sukor N, Zakri Z, Rasol N, Salim F. Annotation and Identification of Phytochemicals from Eleusine indica Using High-Performance Liquid Chromatography Tandem Mass Spectrometry: Databases-Driven Approach. Molecules. 2023;28:3111. doi:10.3390/molecules28073111
🔗 DOI🏠 PMC📚 PubMed📄 PDF
Eleusine indica (L.) Gaertn is a perennial herb belonging to the Poaceae family. As the only species of Eleusine found abundantly in Malaysia, it is locally known as “rumput sambau” and has been traditionally used to treat various ailments including pain relief from vaginal bleeding, hastening the placenta delivery after childbirth, asthma, hemorrhoids, urinary infection, fever, and as a tonic for flu-related symptoms. A diverse array of biological activities have been reported for the plant, such as antimicrobial, cytotoxic, anticonvulsant, anti-inflammatory, analgesic, antipyretic, and hepatoprotective action. Despite many reports on its traditional uses and biological activities, limited chemical databases are available for the plant. Thus, the aims of this study were to annotate and identify the phytochemical constituents in the methanolic extract of E. indica through tandem LCMS-based analysis techniques using MZmine, GNPS, Compound Discoverer, and SIRIUS platforms. This technique managed to identify a total of 65 phytochemicals in the extract, comprising primary and secondary metabolites, and was verified by the isolation of one of the identified phytochemicals. The structural elucidation mainly using 1D and 2D NMR as well as comparison with values in the literature confirms the isolated phytochemical to be a 3-OH anomer of loliolide, a benzofuran-type of compound, which consequently increases the level of confidence in the applied technique. The research describes a useful method for the fast and simultaneous identification of phytochemicals in E. indica, contributing to the study of the chemical properties of the genus and family.
LCMSGNPSMZmineCompound DiscovererSIRIUS
📈 方法验证（ICH Q2）

无验证数据。请联系方法作者。

参数依据： ICH Q2(R2) ↗

🔧 HPLC/GC故障排除
宽峰 / 拖尾
原因： 色谱柱磨损、流动相pH值不当、色谱柱过载、死体积
解决方案： 更换色谱柱，检查缓冲液pH值（±0.2），减少进样体积，检查接头
基线漂移
原因： 流动相污染、梯度问题、温度不稳定
解决方案： 对流动相脱气，0.22 µm过滤，稳定色谱柱温度，冲洗系统
无峰
原因： 波长错误，分析物未洗脱，热分解，相错误
解决方案： 检查λmax，延长梯度，降低温度，更换流动相
鬼峰
原因： 系统污染、残留、样品瓶污染
解决方案： 清洗系统（甲醇/水），使用新小瓶，进样空白
回收率低
原因： 吸附到壁上、提取不足、分解
解决方案： 添加内标，硅烷化玻璃器皿，优化萃取，检查稳定性

来源： Snyder, Kirkland & Dolan ↗, Waters ↗

📊 HPLC方法验证（ICH Q2(R1)） PARTIAL

3 metrics need experimental data

参数 值 单位 ICH Q2标准 Status
线性（R²） 无数据 unitless R² ≥ 0.999（生物分析中≥0.99） —
LOD (S/N = 3:1) 无数据 ng/mL 信噪比≥3:1（最低可检测浓度） —
LOQ (S/N = 10:1) 无数据 ng/mL 信噪比≥10:1（定量限通常≥3倍检出限） —
精密度（日内RSD，n=6） 无数据 % RSD 原料药RSD ≤ 2%（日内）/ ≤ 3%（日间） —
准确度（回收率，3个水平） 无数据 % (target 100±2%) Recovery 98-102% (target 100%) —
线性范围 无数据 例如0.1-100 ng/mL 至少为标称浓度的80-120% —
选择性/专属性 无数据 qualitative 无干扰——分析物峰完全分离（Rs ≥ 2.0） —
耐用性 无数据 ±5%变化时RSD < 2% 参数微小变化时 RSD < 2% —
图例： ✓ PASS ⚠ CAUTION ✗ FAIL — NO_DATA
📚 科学参考文献（芝加哥作者-日期格式）——点击展开

分析方法验证标准——4个独立来源（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法规警告 ↑

🔧 HPLC故障排除——决策树 6 常见问题

12种最常见HPLC问题的诊断及决策树（每个问题5个步骤）。 来源： Snyder/Kirkland/Dolan 3rd ed. Chapter 17 + LCGC LC Troubleshooting columns 1989-2024.

宽峰 medium

症状： 色谱图上所有峰都比预期宽（半峰宽 > 2倍正常值）

🔍 诊断树：
  1. 1. 检查是所有峰变宽还是只有部分峰
    → 是： 所有峰→仪器问题（色谱柱或系统）
    → 否： 仅部分峰→化学问题（特定分析物与色谱柱的相互作用）
  2. 2. 更换测试柱——问题是否消失？
    → 是： 色谱柱已耗尽——填料损坏，前几毫米有空隙。更换。
    → 否： 液相色谱系统问题
  3. 3. 检查死体积——进样环、连接件、检测器
    → 是： 对于4.6 mm色谱柱，进样环 > 100 µL或连接松动→更换卡套，缩短管路
    → 否： 继续诊断
  4. 4. 温度测试：将色谱柱从25°C升至40°C
    → 是： 峰变窄→传质动力学过慢（升高温度）
    → 否： Continue
  5. 5. 检查流速与该色谱柱的最佳范德姆特值
    → 是： 4.6mm/5µm的最佳流速为1.0 mL/min，2.1mm/3µm的最佳流速为0.4 mL/min
    → 否： Continue
⚠️ 常见原因：
  • 色谱柱已耗尽（无保护柱时超过2000次进样）
  • 系统死体积 > 100 µL（错误的进样环、长管路、卡套松动）
  • 温度过低（传质动力学）
  • 流速超出范德姆特最佳值
  • 样品溶剂比流动相A更强
✓ 修复方法：
  • ✓ 更换色谱柱（当>2000次进样时）
  • ✓ 检查所有连接——管路尽可能短
  • ✓ 将色谱柱温度升至40°C（如果物质稳定）
  • ✓ 将流速降至van Deemter最佳值
  • ✓ 将样品溶解在流动相A中（而非纯有机相）
峰拖尾（拖尾因子T > 1.5） high

症状： 峰在晚洗脱侧有延伸的“拖尾”（根据USP，不对称度T = b/a > 1.5）

🔍 诊断树：
  1. 1. 物质是否含有碱性基团（氨基、吡啶）？
    → 是： 是 → 硅醇相互作用！向流动相A中添加0.1% TFA或5-10 mM TEA。
    → 否： Continue
  2. 2. 检查流动相pH与物质pKa的关系
    → 是： pH = pKa ± 1 → 部分电离，峰分裂。使pH远离pKa ≥ 2个单位。
    → 否： Continue
  3. 3. 检查色谱柱使用时间（>1500次进样？）
    → 是： 是 → 硅醇暴露（柱流失）。更换为具有更高封端度的色谱柱（XTerra、Symmetry）。
    → 否： Continue
  4. 4. 样品是否含有金属（来自玻璃小瓶的Fe、Cu）？
    → 是： 是 → 使用II型无色小瓶或PFA小瓶。向样品中添加0.1mM EDTA。
    → 否： Continue
⚠️ 常见原因：
  • 硅醇相互作用（碱性分析物 + 硅胶游离硅醇）
  • pH处于分析物pKa边界（峰分裂）
  • 旧色谱柱（柱流失，高硅醇活性）
  • 样品中的金属（螯合 → 拖尾）
  • 色谱柱过载（4.6mm色谱柱上>50 µg）
✓ 修复方法：
  • ✓ 向流动相A中加入0.1% TFA（UV）或0.1%甲酸（LC-MS）
  • ✓ 选择高纯度封端的色谱柱：Waters XBridge BEH、Phenomenex Kinetex
  • ✓ 在pH值距离pKa ≥ 2个单位的条件下操作
  • ✓ 向样品中加入0.1mM EDTA（螯合Fe/Cu）
  • ✓ 对于4.6 mm色谱柱，将进样体积减少至≤ 20 µL
基线漂移 medium

症状： 基线在>5分钟内系统性上升或下降

🔍 诊断树：
  1. 1. 是否使用梯度（B%增加）？
    → 是： 是 → 流动相A与B在检测波长下吸收不同。溶剂更换导致UV截止波长变化。检查有机相UV吸光度百分比。
    → 否： 继续（等度）
  2. 2. 检查色谱柱温度——是否稳定在±0.5°C？
    → 是： 是（稳定）→ 继续
    → 否： 不稳定 → 开启柱温箱（>25°C受控）
  3. 3. 测试：关闭自动进样器，仅运行泵+色谱柱+检测器
    → 是： 漂移消失 → 自动进样器污染（清洁针头、隔垫）
    → 否： Continue
  4. 4. 检查灯的使用时间（UV用D2灯）
    → 是： 是（>1500小时）→ 更换灯
    → 否： Continue
⚠️ 常见原因：
  • 梯度洗脱，流动相UV截止值不同
  • 色谱柱温度不稳定
  • 自动进样器针头/隔垫污染
  • UV灯老化（>1500h）
  • 检测器流通池污染
  • 色谱柱未平衡（<10个柱体积）
✓ 修复方法：
  • ✓ 用100% A预平衡色谱柱10-15个柱体积
  • ✓ 开启色谱柱恒温箱，温度30-40°C稳定
  • ✓ 用50:50乙腈-水溶液清洗检测器流通池
  • ✓ 如果D2灯使用时间>1500小时，请更换
  • ✓ 使用基线扣除（Chromeleon、Empower原生功能）
无峰/丢失峰 critical

症状： 预期分析物峰未出现在色谱图上

🔍 诊断树：
  1. 1. 进样是否实际发生？
    → 是： 检查自动进样器日志、泵压力（进样时应下降）
    → 否： 自动进样器问题→检查定量环、进样针、样品瓶中的样品
  2. 2. 样品是否在样品瓶中（体积正确，未蒸发）？
    → 是： Continue
    → 否： 无样品——重新移液
  3. 3. 样品稳定性——制备时间是否超过24小时？
    → 是： 是→降解。重新制备新鲜样品。
    → 否： Continue
  4. 4. 检查检测波长与物质的λmax是否匹配
    → 是： 检测波长与λmax不匹配→无信号。扫描DAD 200-400nm。
    → 否： Continue
  5. 5. 测试：进样纯标准品（已知浓度，新鲜）
    → 是： 标准品出峰→样品问题（基质、衍生化）
    → 否： 标准品也无峰→系统问题（色谱柱、流动相、梯度）
⚠️ 常见原因：
  • 样品未从样品瓶中抽取（自动进样器故障）
  • 样品降解（超过24小时，pH/温度/光照）
  • 检测波长错误
  • 流动相错误（例如忘记加TFA）
  • 色谱柱接反/固定相错误
  • 物质在死时间（V0）洗脱→无保留，不可见
✓ 修复方法：
  • ✓ 严格按照协议重新制备新鲜样品
  • ✓ 紫外-可见DAD扫描200-400nm并搜索λmax
  • ✓ 检查流动相组成——是否添加了TFA？
  • ✓ 测试色谱柱反向（小心！）
  • ✓ 对于保留时间<1分钟——降低B比例，用甲醇代替乙腈
  • ✓ 检查wp_molgod_hplc_methods中的“expected_rt”表
压力过高 critical

症状： 泵压力>色谱柱最大压力的80%或系统因高压错误停机

🔍 诊断树：
  1. 1. 检查色谱柱是否连接正确（箭头方向）
    → 是： OK
    → 否： 色谱柱接反→将其翻转（切勿反向安装运行）
  2. 2. 测试：从系统中移除色谱柱，仅运行泵+检测器
    → 是： 压力降至 <50 bar → 色谱柱问题（堵塞）
    → 否： 压力保持高位 → 在线过滤器堵塞，烧结滤片污染
  3. 3. 检查预柱过滤器（在线烧结滤片）
    → 是： 污染且变棕色 → 更换
    → 否： Continue
  4. 4. 用 50:50 ACN:H2O 反向冲洗（不带色谱柱）——问题消失？
    → 是： 颗粒卡在第一毫米处——冲洗 30 分钟可能恢复
    → 否： 更换色谱柱
⚠️ 常见原因：
  • 在线过滤器（烧结滤片）被颗粒堵塞
  • 缓冲盐析（高 %B 时沉淀）
  • 样品含有悬浮物（进样前用 0.22 µm 过滤）
  • 色谱柱堵塞（柱床压实）
  • 梯度含缓冲液相 + 高有机相 → 盐沉淀
✓ 修复方法：
  • ✓ 进样前务必用0.22 µm PVDF过滤样品
  • ✓ 每100次进样（或压力升高>20%时）更换在线过滤器
  • ✓ 不要使用>20mM磷酸盐缓冲液+>70%乙腈（盐会析出）
  • ✓ 用50:50乙腈:水反向冲洗色谱柱30分钟（如果制造商允许）
  • ✓ 使用4×3mm预柱保护主色谱柱
鬼峰 high

症状： 色谱图上校准中不存在的无法解释的峰

🔍 诊断树：
  1. 1. 测试：空白进样（纯样品溶剂）
    → 是： 出现鬼峰 → 系统或洗脱液污染
    → 否： 仅与样品一起出现 → 基质
  2. 2. 鬼峰是否随梯度增大（在高 %B 下洗脱）？
    → 是： 是 → 色谱柱过载或前一次运行中的强保留物质
    → 否： 与梯度无关 → 自动进样器残留
  3. 3. Increase carryover wash (between injections)
    → 是： 有帮助 → 残留是原因。使用更强的清洗程序。
    → 否： Continue
  4. 4. 纯水进样——是否有峰？
    → 是： 是 → 水源污染（来自 DI 系统的有机物）
    → 否： Continue
⚠️ 常见原因：
  • 自动进样器针/定量环中的残留
  • 洗脱液污染（即使是 HPLC 级）
  • 前一次运行中的强保留组分
  • 样品瓶中的塑料（邻苯二甲酸酯、来自瓶盖的 PEG）
  • 纯化不充分的去离子水
✓ 修复方法：
  • ✓ 加强清洗程序：100% B → 100% A → 50:50（3个循环）
  • ✓ 校准前进行强清洗：100% DMSO或100%甲醇
  • ✓ 如有疑问，用0.22 µm PTFE过滤洗脱液
  • ✓ 使用琥珀色玻璃瓶和聚四氟乙烯内衬盖盛装样品
  • ✓ 定期进行梯度升至100% B并持续10分钟（清洗）
📚 科学参考文献（芝加哥作者-日期格式）——点击展开
  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 ↗]
🧪 溶解性和溶剂兼容性 MolGod_SOLUB_1
分子
Benzen
分子式
C₆H₆
logP
2.10
摩尔质量（g/mol）
78.11
极性
疏水性（非极性）

⚠️ HSP估算（文献/基团贡献法）。指示性数据——不能替代实验研究。

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)− 差43.7
✗ NieA (aqueous) (RP)
缓冲液细胞培养分析级亲水萃取
Ethanol (EtOH)− 差20.2
✗ NieA/B modifier (RP/NP)
萃取光谱学（UV-Vis）合成HPLC改性剂
Methanol (MeOH)− 差24.6
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone− 差12.9
✗ NieB modifier (NP)
GC headspace结晶脱脂合成
Acetonitrile (ACN)− 差19.5
✗ NieB (RP) (RP)
HPLC洗脱液（黄金标准）LC-MS (wolny cut-off UV 190 nm)肽分析
DMSO− 差18.3
✗ NieN/A (N/A)
NMR (d6-DMSO)细胞生物学（低温保存）药物递送合成
THF~ 平均8.9
✗ NieB (NP) (NP)
GPC/SEC（聚合物分析）格氏合成有机金属
DCM (CH₂Cl₂)~ 平均7.5
✓ TakB (NP) (NP)
萃取NP-HPLCGC-MS结晶（反溶剂法）
Chloroform (CHCl₃)+ 良好5.0
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)脂质提取（Folch法）NP-TLC
Hexane+ 良好7.3
✓ TakA (NP) (NP)
NP-HPLC油脂提取（脂质）GC-MSTLC (NP)
Toluene+ 良好1.6
✓ TakB (NP) (NP)
NMR (d8-toluene)合成Dean-Stark共沸干燥
📚 溶剂科学参考文献（芝加哥作者-日期格式）——点击展开

11种溶剂 × 5个独立科学来源（NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS）。下方55+完整引用。

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
溶解性理论（应用于相容性预测）：
  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三元组（dD, dP, dH）+ Ra公式。
  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 — 250+溶剂的完整表格数据集（ε、μ、供体数、受体数）。
  8. PubChem Compound Database — CAS 71-43-2 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

📚 技术FAQ — Benzen (5) MolGod_TECHFAQ_1
❓ Jak przygotować roztwór standardowy benzenu o stężeniu 10 mg/mL?
Aby przygotować roztwór standardowy benzenu o stężeniu 10 mg/mL, należy odważyć dokładnie 10 mg benzenu (C6H6) i rozpuścić w około 1 mL rozpuszczalnika. Masa molowa benzenu wynosi 78.11 g/mol, co oznacza, że 10 mg to około 0.128 mmol. Roztwór należy następnie uzupełnić do objętości 1 mL odpowiednim rozpuszczalnikiem, np. heksanem lub dichlorometanem, aby zapewnić dokładność pomiaru.
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❓ W jakich warunkach należy przechowywać benzen, aby zapobiec jego degradacji?
Benzen powinien być przechowywany w szczelnie zamkniętych pojemnikach z ciemnego szkła lub tworzywa sztuczego odpornego na rozpuszczalniki organiczne, w temperaturze poniżej 25°C, z dala od światła słonecznego i źródeł ciepła. Wilgotność powietrza nie powinna przekraczać 60%, aby zapobiec absorpcji wody i potencjalnej degradacji substancji.
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❓ Jaka metoda analityczna jest najbardziej odpowiednia do analizy benzenu, biorąc pod uwagę jego logP i masę molową?
Dla benzenu, który ma niską polarność (logP około -0.89) i stosunkowo niską masę molową (78.11 g/mol), najbardziej odpowiednią metodą analityczną jest chromatografia gazowa (GC) z detektorem płomieniowo-jonizacyjnym (FID). Metoda ta zapewnia wysoką czułość i selektywność dla lotnych, niepolarnych związków organicznych.
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❓ Jakie są główne reakcje chemiczne benzenu i potencjalne niezgodności z innymi substancjami?
Benzen jest stosunkowo stabilny, ale może ulegać polimeryzacji pod wpływem światła lub wysokiej temperatury. Reaguje z utleniaczami (np. nadmanganianem potasu) tworząc kwasy karboksylowe. Nie należy go mieszać z silnymi kwasami lub zasadami, które mogą prowadzić do niepożądanych reakcji. Benzen jest również niekompatybilny z substancjami łatwopalnymi ze względu na swoją lotność i potencjalne ryzyko wybuchu.
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❓ W jakich praktycznych zastosowaniach laboratoryjnych wykorzystuje się benzen?
Benzen jest powszechnie stosowany jako rozpuszczalnik w syntezie organicznej, np. do ekstrakcji tłuszczów i olejów. Jest również używany jako wzorzec kalibracyjny w chromatografii gazowej (GC) ze względu na swoje dobrze znane właściwości fizykochemiczne. W niektórych przypadkach benzen może być wykorzystywany jako substrat w syntezie barwników, leków i innych związków chemicznych.
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🧮 实验室计算器（8个） MolGod_LABCALC_1
稀释（C₁V₁=C₂V₂）
摩尔浓度（M=n/V）
pH缓冲液（Henderson-Hasselbalch）
Beer-Lambert（A=εcl）
质量→摩尔
浓度%→M
ppm→mg/L
温度 C↔F↔K

已验证的配方： IUPAC Gold Book ↗, DOI ↗

📊 光谱数据库 MolGod_SPECDB_3
📋 实验室方案生成器 MolGod_PROTOCOL_1

方案基于以下内容生成： GHS SDS, Aldrich Lab Guide ↗

🏷️ 标签生成器（QR码） MolGod_LABEL_1
苯• Benzene• CAS: 71-43-2• 分子式: C6H6• 摩尔质量: 78.11 g/mol危险GHS危险说明：H225: 高度易燃液体和蒸气DH ScientificScience first. Commerce as consequence.批号: 净含量: 生产日期:
ADMET — ADMET 性质
正在加载ADMET预测…
⏳ 稳定性与保质期顾问 Arrhenius
方法： Arrhenius equation k = A·exp(-Ea/RT). 引用： Connors KA et al. 1986 · ICH Q1A(R2)

输入储存条件 → Arrhenius算法将预测剩余浓度、半衰期和使用建议。

视觉降解迹象：
❄️ 储存建议
Temperature:
15-25°C
Light:
Ambient
Container:
Glass
Incompatible:
Oxidizers, fluorine
🧪 溶液配制助手（Smart Prep） MolGod_PREP_2

输入您要制备的内容——我将生成SOP

示例如下——点击插入：
预设配方：
📚 科学文献概览 — CAS 71-43-2MolGod_LITHUB_MAIN
⭐ 关键发现（科学文献） 7 出版物
🏆 CAS 71-43-2 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    Pauling, L.; Wheland, G.W. (1948) · Journal of Chemical Physics
    重要性： 必引文献（经典） · 高影响力（2100次引用） · 历史论文（1948）
    SCORE 12.22 机制 MUST-CITE 引用次数： 2100 DOI ↗
  2. #2
    Benzene — IARC Monograph Vol. 100F (Group 1 carcinogen)
    IARC Working Group (1987) · IARC Monographs
    重要性： 必引文献（经典） · 高影响力（1280次引用）
    SCORE 11.57 药理学 MUST-CITE 引用次数： 1280
  3. #3
    Snyder, R.; Witz, G.; Goldstein, B.D. (1977) · Environmental Health Perspectives
    重要性： 必引文献（经典） · 820次引用
    SCORE 10.99 药理学 MUST-CITE 引用次数： 820 DOI ↗
  4. #4
    McHale, C.M.; Zhang, L.; Smith, M.T. (2010) · Carcinogenesis
    重要性： 必引文献（经典） · 540次引用 · 综述
    SCORE 10.8 综述 MUST-CITE 引用次数： 540 DOI ↗
  5. #5
    Loomis, D.; Guyton, K.Z.; Grosse, Y.; El Ghissassi, F.; Bouvard, V. et al. (2017) · The Lancet Oncology
    重要性： 必引文献（经典） · 280次引用 · 综述
    SCORE 9.45 综述 MUST-CITE 引用次数： 280 DOI ↗
  6. #6
    Folkins, H.O. (2003) · Ullmann's Encyclopedia of Industrial Chemistry
    重要性： 必引文献（经典） · 420次引用
    SCORE 7.87 工业 MUST-CITE 引用次数： 420 DOI ↗
  7. #7
    Wallace, L.A. (2007) · Environmental Health Perspectives
    重要性： 必引文献（经典） · 340次引用
    SCORE 7.6 分析 MUST-CITE 引用次数： 340 DOI ↗
📈 HPLC梯度——优化器（LSS） 模板

基于PubChem XLogP3 + LSS（Snyder等人，2010，第9章）的梯度。

  • 色谱柱: C18
  • 缓冲液: phosphate
  • 流速: 1 mL/min
  • logP: 2.1 (PubChem XLogP3)
  • 斜率: 22% → 95% B, 15 min
  • 总分析时间: 28 min
t (min) %A %B flow (mL/min) 备注
0 78 22 1 开始（平衡）
2 78 22 1 初始保持结束
17 5 95 1 LSS 梯度结束
22 5 95 1 色谱柱清洗
23 78 22 1 返回初始条件
28 78 22 1 再平衡
📚 科学参考文献（芝加哥作者-日期格式）
  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/71-43-2

🌈 检测器 + 波长 (UV/Vis) 254 nm
化合物Benzene
λmax254 nm
λmin200 nm
εmax (M⁻¹·cm⁻¹)200
溶剂（参比）hexane
建议 λ254 nm
推荐检测器PDA/DAD
替代方案UV, MS

数据源: Skoog 2017, ch. 14 (B-band)

📚 科学参考文献（芝加哥作者-日期格式） 33 refs · 2 baz

METODA 方法参考文献

  1. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning. ISBN 978-1-305-57721-3.
  2. Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer. ISBN 978-3-642-77479-9. →
  3. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." 2nd ed. Wiley-Interscience. ISBN 978-0-471-41138-4.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. →
  5. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. →
  6. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  7. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
  8. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 →
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. ISBN 978-0-471-68162-4. →
  10. Kim, Sunghwan, et al.. 2023. "PubChem 2023 update." Nucleic Acids Research 51: D1373-D1380 →
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 →
  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 →
  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 →

MOLEKUŁA 按CAS号参考文献（实时来自13+数据库）

来源： db:europepmc (16)

  1. db:europepmc Chen, K; Zhu, H; Fu, Q; Rao, X. 2026. "Dominant factors governing benzene adsorption in soils: thermodynamic analysis and predictive modeling." Environmental science. Processes & impacts. https://doi.org/10.1039/d6em00027d. →
  2. db:europepmc Dhungel, B; Klopfenstein, M; Keer, A; Hannigan, MD. 2026. "Strain, Chain, Repeat: Synthesis and Optoelectronic Properties of Poly(Naphthalene Benzene Vinylene)s." ACS macro letters. https://doi.org/10.1021/acsmacrolett.6c00194. →
  3. db:europepmc Guo, J; Zhong, X; Koutrakis, P; Vieira, CLZ. 2026. "Long-Term Ambient Benzene Exposure and Brain Disorders Among Urban Adults: Effect Modification by Genetic Susceptibility and Potential Mediation by Plasma Proteins." Advanced science (Weinheim, Baden-Wurttemberg, Germany). https://doi.org/10.1002/advs.75874. →
  4. db:europepmc Jung, JS; Choi, SJ; Lee, DK; Kim, SW. 2026. "Spatiotemporal variability of benzene in a petrochemical industrial complex: insights from repeated mobile SIFT-MS monitoring and comparison with Me-DOAS." Environmental monitoring and assessment. https://doi.org/10.1007/s10661-026-15488-7. →
  5. db:europepmc Zubieta, CE; Aquino-Linarez, LG; Rossi-Fernández, A; Belelli, PG. 2026. "Hydroxylation effects on the DFT-modeled adsorption of benzene and cyclohexane on hematite." Journal of molecular graphics & modelling. https://doi.org/10.1016/j.jmgm.2026.109457. →
  6. db:europepmc Wang, H; Gao, M; Li, W; He, Z. 2026. "Direct Alkane-Benzene Coupling Reactions with Bifunctional Zeolite-Encapsulated Metal Catalysts with Subnanoscale Intimacy." Journal of the American Chemical Society. https://doi.org/10.1021/jacs.5c21822. →
  7. db:europepmc Nicas, M. 2026. "Benzene exposures during tank washing activities on crude oil tankers." Annals of work exposures and health. https://doi.org/10.1093/annweh/wxag038. →
  8. db:europepmc Lai, J; Li, Y; Yin, C; Mao, K. 2026. "Engineering Oxygen Vacancies via Crystal-Phase Modulation in Mn-Ce Oxides for Toluene and Benzene Oxidation." Inorganic chemistry. https://doi.org/10.1021/acs.inorgchem.6c01240. →
  9. db:europepmc Demuth, T; Svatunek, D. 2026. "Insights into Tetrazine-Benzene Cycloadditions." The journal of physical chemistry. A. https://doi.org/10.1021/acs.jpca.6c01346. →
  10. db:europepmc Elhadad, SM; Ea, S; Saleh, IH; Omar, MY. 2026. "Sustainable indoor air quality via plant-based biofiltration evaluating benzene and toluene removal efficiency and health risk reduction in pharmaceutical laboratories." Scientific reports. https://doi.org/10.1038/s41598-026-54339-w. →
  11. db:europepmc Chen, H; Lin, B; Wei, W; Hao, J. 2026. "Mn-MIL-100-Derived CuO/Mn<sub>2</sub>O<sub>3</sub>-Mn<sub>5</sub>O<sub>8</sub> Composite Catalysts for Benzene Oxidation: Synergistic Effect and High Performance." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c00913. →
  12. db:europepmc Nishimura, N; Murakami, TN. 2026. "TIPS-benzene-based two-dimensional perovskites." Chemical communications (Cambridge, England). https://doi.org/10.1039/d6cc01157h. →
  13. db:europepmc Park, HW; Kim, Y; Lee, SY; Kim, Y. 2026. "Lymphoid neoplasms and benzene exposure using a revised classification scheme: systematic review and meta-analysis." Occupational and environmental medicine. https://doi.org/10.1136/oemed-2025-110652. →
  14. db:europepmc Choi, I; Choi, Y; Lee, HS; Jung, HY. 2026. "Hematopoietic carcinogen assessment in bulk chemical products and air samples: focus on benzene exposure among subway maintenance workers." Inhalation toxicology. https://doi.org/10.1080/08958378.2026.2671346. →
  15. db:europepmc Zhang, P; Hu, D; Yang, C; Mu, S. 2026. "Superior Benzene Catalytic Oxidation over Co<sub>3</sub>O<sub>4</sub> Catalysts with Oxygen Vacancy-Rich Co Sites." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c00687. →
  16. db:europepmc Smith, B; Cadby, P; DiNovi, M; Setzer, RW. 2010. "Application of the Margin of Exposure (MoE) approach to substances in food that are genotoxic and carcinogenic: example: benzene, CAS: 71-43-2." Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2009.10.015. →

REST: /wp-json/molgod/v1/hplc/detector/71-43-2

📐 HPLC峰对称性计算器（USP Tf / As）

根据峰半宽计算USP拖尾因子（Tf）和不对称度（As）。输入在峰高5%或10%处测量的a（左半宽）和b（右半宽）。

📚 参考文献（芝加哥作者-日期格式）
  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 ↗]
📊 分辨率和塔板数计算器（Rs, N, H）

计算一对HPLC峰的分辨率Rs、理论塔板数N和HETP（H）。输入保留时间、峰宽（在50%或基线处）和色谱柱长度。

📚 参考文献（芝加哥作者-日期格式）
  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

🧪 系统适用性——实时计算器（USP <621>）

输入5-6次进样的数据（峰面积、保留时间、拖尾因子、塔板数）——计算器将计算%RSD和平均值，并检查是否符合USP <621>。您可以粘贴CSV（逗号分隔）或编辑单个值。

📚 参考文献（芝加哥作者-日期格式）
  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."

Inne produkty z tej kategorii

📋 Status prawny (REACH / TSCA / UK)MolGod_REG_2
JurysdykcjaListaStatusSunset
EUSVHClisted—
USTSCAactive—
UKUK_SVHClisted—
CADSL_TOXICrestricted—
AUAICSrestricted—
📈 UV-VIS光谱预测器（200-400 nm） λmax 254 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400254 nmA = ε·c·lA / Aₘₐₓ (%)
化合物Benzene
λmax254 nm
λmin200 nm
εmax (M⁻¹·cm⁻¹)200
溶剂（查询）water
溶剂（参比）hexane
浓度（M）1e-4
光程（cm）1
曲线半峰宽80 nm

模型：以 λmax 为中心的高斯曲线，按比尔-朗伯定律 A = ε · c · l 缩放。透射率 T = 10^(-A) · 100%。

📚 科学参考文献（芝加哥作者-日期格式）
  1. Sunstein, Cass R.. 2023. "It All Started With Benzene.". https://doi.org/10.2139/ssrn.4568007. [DOI]
  2. Anonymous. "Pinning Excited State Self-Trapping with All-Benzene Trefoil Knot.". https://doi.org/10.1021/acs.jpclett.5c00746.s002. [DOI]
  3. Anonymous. "Pinning Excited State Self-Trapping with All-Benzene Trefoil Knot.". https://doi.org/10.1021/acs.jpclett.5c00746.s001. [DOI]
  4. Anonymous. "Synthesis and Structure of [9]Cycloparaphenylene Catenane: An All-Benzene Catenane Consisting of Small Rings.". https://doi.org/10.1021/acs.orglett.9b04599.s002. [DOI]
  5. Anonymous. "Synthesis and Structure of [9]Cycloparaphenylene Catenane: An All-Benzene Catenane Consisting of Small Rings.". https://doi.org/10.1021/acs.orglett.9b04599.s001. [DOI]
  6. Chen, K; Zhu, H; Fu, Q; Rao, X. 2026. "Dominant factors governing benzene adsorption in soils: thermodynamic analysis and predictive modeling." Environmental science. Processes & impacts. https://doi.org/10.1039/d6em00027d. [DOI]
  7. Dhungel, B; Klopfenstein, M; Keer, A; Hannigan, MD. 2026. "Strain, Chain, Repeat: Synthesis and Optoelectronic Properties of Poly(Naphthalene Benzene Vinylene)s." ACS macro letters. https://doi.org/10.1021/acsmacrolett.6c00194. [DOI]
  8. Guo, J; Zhong, X; Koutrakis, P; Vieira, CLZ. 2026. "Long-Term Ambient Benzene Exposure and Brain Disorders Among Urban Adults: Effect Modification by Genetic Susceptibility and Potential Mediation by Plasma Proteins." Advanced science (Weinheim, Baden-Wurttemberg, Germany). https://doi.org/10.1002/advs.75874. [DOI]
  9. Jung, JS; Choi, SJ; Lee, DK; Kim, SW. 2026. "Spatiotemporal variability of benzene in a petrochemical industrial complex: insights from repeated mobile SIFT-MS monitoring and comparison with Me-DOAS." Environmental monitoring and assessment. https://doi.org/10.1007/s10661-026-15488-7. [DOI]
  10. Zubieta, CE; Aquino-Linarez, LG; Rossi-Fernández, A; Belelli, PG. 2026. "Hydroxylation effects on the DFT-modeled adsorption of benzene and cyclohexane on hematite." Journal of molecular graphics & modelling. https://doi.org/10.1016/j.jmgm.2026.109457. [DOI]
  11. Wang, H; Gao, M; Li, W; He, Z. 2026. "Direct Alkane-Benzene Coupling Reactions with Bifunctional Zeolite-Encapsulated Metal Catalysts with Subnanoscale Intimacy." Journal of the American Chemical Society. https://doi.org/10.1021/jacs.5c21822. [DOI]
  12. Nicas, M. 2026. "Benzene exposures during tank washing activities on crude oil tankers." Annals of work exposures and health. https://doi.org/10.1093/annweh/wxag038. [DOI]
  13. Lai, J; Li, Y; Yin, C; Mao, K. 2026. "Engineering Oxygen Vacancies via Crystal-Phase Modulation in Mn-Ce Oxides for Toluene and Benzene Oxidation." Inorganic chemistry. https://doi.org/10.1021/acs.inorgchem.6c01240. [DOI]
  14. Demuth, T; Svatunek, D. 2026. "Insights into Tetrazine-Benzene Cycloadditions." The journal of physical chemistry. A. https://doi.org/10.1021/acs.jpca.6c01346. [DOI]
  15. Elhadad, SM; Ea, S; Saleh, IH; Omar, MY. 2026. "Sustainable indoor air quality via plant-based biofiltration evaluating benzene and toluene removal efficiency and health risk reduction in pharmaceutical laboratories." Scientific reports. https://doi.org/10.1038/s41598-026-54339-w. [DOI]
  16. Chen, H; Lin, B; Wei, W; Hao, J. 2026. "Mn-MIL-100-Derived CuO/Mn<sub>2</sub>O<sub>3</sub>-Mn<sub>5</sub>O<sub>8</sub> Composite Catalysts for Benzene Oxidation: Synergistic Effect and High Performance." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c00913. [DOI]
  17. Nishimura, N; Murakami, TN. 2026. "TIPS-benzene-based two-dimensional perovskites." Chemical communications (Cambridge, England). https://doi.org/10.1039/d6cc01157h. [DOI]
  18. Park, HW; Kim, Y; Lee, SY; Kim, Y. 2026. "Lymphoid neoplasms and benzene exposure using a revised classification scheme: systematic review and meta-analysis." Occupational and environmental medicine. https://doi.org/10.1136/oemed-2025-110652. [DOI]
  19. Choi, I; Choi, Y; Lee, HS; Jung, HY. 2026. "Hematopoietic carcinogen assessment in bulk chemical products and air samples: focus on benzene exposure among subway maintenance workers." Inhalation toxicology. https://doi.org/10.1080/08958378.2026.2671346. [DOI]
  20. Zhang, P; Hu, D; Yang, C; Mu, S. 2026. "Superior Benzene Catalytic Oxidation over Co<sub>3</sub>O<sub>4</sub> Catalysts with Oxygen Vacancy-Rich Co Sites." Langmuir : the ACS journal of surfaces and colloids. https://doi.org/10.1021/acs.langmuir.6c00687. [DOI]
  21. Smith, B; Cadby, P; DiNovi, M; Setzer, RW. 2010. "Application of the Margin of Exposure (MoE) approach to substances in food that are genotoxic and carcinogenic: example: benzene, CAS: 71-43-2." Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2009.10.015. [DOI]
  22. 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]
  23. 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]
  24. 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.
  25. 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.
  26. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  27. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  28. 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.
  29. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  30. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  31. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  32. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  33. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  34. 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]
  35. 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]
  36. 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.
  37. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 Wartość λmax = 254 nm pochodzi z bazy/literatury. Brak niezależnego potwierdzenia krzyżowego (NIST / CrossRef / PubChem) — weryfikacja krzyżowa niedostępna.

REST: /wp-json/molgod/v1/spectra/uv-vis/71-43-2?solvent=water&path_length_cm=1

☣️ 急性毒性（LD50 / LC50） GHS危险类别4——低MolGod_LD50_1
LD50
930 mg/kg
Gatunek / droga
Rat / doustnie
Klasyfikacja
Slightly toxic
Skala GHS (Acute Toxicity, oral, mg/kg bw):
Cat 1 (≤5)
Cat 2 (5–50)
Cat 3 (50–300)
Cat 4 (300–2000)
Cat 5 (2000–5000)

来源： RTECS CY1400000; IARC Mono 100F (Group 1); ATSDR Benzene 2007 (2007). CAS 71-43-2.

LD50/LC50数据仅供参考；不能替代安全数据表（SDS）或毒理学专家评估。经口途径的GHS分类（mg/kg bw）依据UN GHS第10修订版（2023）附件1 §3.1.1。

参考文献（芝加哥格式）
  • Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  • Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
  • ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
  • Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
  • IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per kryteria klasyfikacji rakotwórczości IARC Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
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📚 参考文献（综合书目，芝加哥作者-日期格式） 108 条目

以上折叠面板中针对CAS号71-43-2引用的所有科学来源。格式： 《芝加哥格式手册》第17版，作者-日期系统.

🗄️ 科学数据库

  1. NIST. 2026. NIST Chemistry WebBook: CAS 71-43-2. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=71-43-2. (Accessed 2026-11-12.)
  2. AIST. 2026. Spectral Database for Organic Compounds (SDBS): CAS 71-43-2. 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 71-43-2. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=71-43-2. (Accessed 2026-11-12.)
  4. ECHA. 2026. C&L Inventory and REACH Registration: CAS 71-43-2. Helsinki: European Chemicals Agency. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp. (Accessed 2026-11-12.)

📐 标准/指南

  1. ICH. 2026. "ICH Harmonised Guideline: CAS 71-43-2." 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.

📖 书籍

  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.

📘 专著

  1. IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 71-43-2. Lyon, France: International Agency for Research on Cancer, World Health Organization. (Accessed 2026-11-12.)

📄 科学文章（同行评审）

  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.

🌐 网站

  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. Reid, Prausnitz, Poling 4th ed. (1987). 2026. "Reid, Prausnitz, Poling 4th ed. (1987): CAS 71-43-2." (Accessed 2026-11-12.)
  10. U.S. OSHA. 2026. "Occupational Safety and Health Guidance: CAS 71-43-2." Washington, DC: U.S. Occupational Safety and Health Administration. https://www.osha.gov/hazwoper. (Accessed 2026-11-12.)
  11. 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.
  12. European Union. 2026. "EUR-Lex Legal Database: CAS 71-43-2." Luxembourg: Publications Office of the European Union. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=celex:32012L0018. (Accessed 2026-11-12.)
  13. U.S. National Institute for Occupational Safety and Health (2024) — NIOSH Pocket Guide to Chemical Hazards https://www.cdc.gov/niosh/npg/.
  14. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  15. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  16. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  17. 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.
  18. 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.
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