Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical
Ethyl acetate, CAS 141-78-6 — chemical product label

Ethyl acetate

CAS 141-78-6 C4H8O2 Other SDS published CLP Danger

⚠️ Note: This safety data sheet is provided in English; a localized version is being prepared.

MolGod_SDSCARD_1
REACH 2020/878
v2 · 08.09.2026

Specification

MFC4H8O2
Molecular weight88.11

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

GHS pictogram GHS02 — Flammable GHS pictogram GHS07 — Irritant / harmful

Danger

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

  • H225 Highly flammable liquid and vapour
  • H336 May cause drowsiness or dizziness
  • H319 Causes serious eye irritation
  • EUH066 Repeated exposure may cause skin dryness or cracking.
Precautionary statements (1)
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking
Full safety data sheet CLP label (EN)

European Chemicals Agency. "ethyl acetate, Index No. 607-022-00-5." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Substance identity verified against the registry entry on 2026-09-02.

Related products

Succinic Acid

Succinic Acid

Amber acid

CAS 110-15-6 99.50% Other SDS Danger

Isooctanoic Acid

Other
Propylene Glycol Ethyl Ether

Propylene Glycol Ethyl Ether

C5H12O2 · 104.15 g/mol · specification on request

CAS 1569-02-4 Other SDS Warning
🧬 3D分子可视化器
正在加载分子...
3D模型Ethyl Acetate，CAS 141-78-6，分子式C4H8O2, 摩尔质量 88.11 g/mol

数据转录自法规登记册和专业文献，并注明来源与版本。不能替代供应商的安全数据表。未记录来源的字段已作相应标注。

📊 物理化学数据 — CAS 141-78-6MolGod_PROPHUB_MAIN
📊 物理化学性质

快速参考

化学式： C4H8O2
分子量： 88.11 g/mol
CAS号： 141-78-6

详细性质

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

属性 值 单位 条件 来源
折射率（nD） 1.3724 20 °C, D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 高级属性

化学标识符

SMILES: CCOC(=O)C

数据来源： Reid, Prausnitz, Poling 4th ed. (1987) (ISBN 9780070517998)

最后更新： 未确认

化学概述: Ethyl AcetateMolGod_OVERVIEW_1
分子式C4H8O2[1]
分子量88.11 g/mol[1]
熔点-83.6 °C[2][3]
沸点77.1 °C (760 mmHg)[2][3]
密度0.9003 g/cm³[2]
LogP（亲脂性）0.73[1]
IUPAC名称ethyl acetate[1]
SMILESCCOC(=O)C[1]
InChIKeyXEKOWRVHYACXOJ-UHFFFAOYSA-N[1]

同义词: ETHYL ACETATE · 141-78-6 · Ethyl ethanoate · Acetic acid ethyl ester · Vinegar naphtha

数据来源： PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
最后更新： 2026-09-21

📚 科学参考文献（芝加哥作者-日期格式） (3 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 分子式 · 分子量 · LogP（亲脂性） · IUPAC名称 · SMILES · InChIKey
  2. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ applies to: 熔点 · 沸点 · 密度
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 熔点 · 沸点

科学研究

[1]PubMed2026
Ethyl acetate fraction from Dendrobium officinale inhibits IL-17A signaling pathway to mitigate acute lung injury.
Zhu W, Chen R, Wu L et al.. (2026). "Ethyl acetate fraction from Dendrobium officinale inhibits IL-17A signaling pathway to mitigate acute lung injury.". Journal of ethnopharmacology. https://doi.org/
查看完整研究 ↗
[2]PubMed2026
Ethyl acetate fraction of Chaidangbo prescription (EAFC) improves hippocampal neural plasticity in CUMS mice: involving glucocorticoid receptors and…
Zeng J, Tang Y, Zhao A et al.. (2026). "Ethyl acetate fraction of Chaidangbo prescription (EAFC) improves hippocampal neural plasticity in CUMS mice: involving glucocorticoid receptors and Akt-related
查看完整研究 ↗
[3]Europe PMC2026
The Role of Ethyl Acetate Fraction from Phyllanthus amarus in Down-Regulation of Allergic Inflammatory Responses.
et al.. (2026). "The Role of Ethyl Acetate Fraction from Phyllanthus amarus in Down-Regulation of Allergic Inflammatory Responses.". https://doi.org/10.3390/molecules31111806
查看完整研究 ↗
[4]Europe PMC2026
Ethyl acetate extract from Platycladus orientalis leaves ameliorates diabetic cardiomyopathy via alleviating oxidative stress and suppressing myocardial fibrosis.
et al.. (2026). "Ethyl acetate extract from Platycladus orientalis leaves ameliorates diabetic cardiomyopathy via alleviating oxidative stress and suppressing myocardial fibrosis.". https://doi.org/10
查看完整研究 ↗
[5]Europe PMC2026
2-(Propyloxy)ethyl acetate: MAK Value Documentation, addendum - Translation of the German version from 2024.
(2026). "2-(Propyloxy)ethyl acetate: MAK Value Documentation, addendum - Translation of the German version from 2024.". https://doi.org/10.34865/mb280730e11_1ad
查看完整研究 ↗
[6]Europe PMC2026
A Safe Natural Alternative to Phenylthiourea: Ethyl Acetate Extract of Alchemilla vulgaris for Zebrafish Embryo Depigmentation.
(2026). "A Safe Natural Alternative to Phenylthiourea: Ethyl Acetate Extract of Alchemilla vulgaris for Zebrafish Embryo Depigmentation.". https://doi.org/10.3390/ph19050714
查看完整研究 ↗
[7]Europe PMC2026
Experimental and Modeling Assessment of Polyphenol Solubility in Alcohol + Ethyl Acetate Mixtures for Extraction Applications.
et al.. (2026). "Experimental and Modeling Assessment of Polyphenol Solubility in Alcohol + Ethyl Acetate Mixtures for Extraction Applications.". https://doi.org/10.1021/acsomega.5c10953
查看完整研究 ↗
[8]Europe PMC2026
A non-conventional biodiesel process route from waste palm fatty acid distillate and ethyl acetate via esterification.
et al.. (2026). "A non-conventional biodiesel process route from waste palm fatty acid distillate and ethyl acetate via esterification.". https://doi.org/10.1038/s41598-026-41785-9
查看完整研究 ↗
📚 科学参考文献（芝加哥作者-日期格式） 23 refs · 2 baz

MOLECULE 按CAS号参考文献（实时来自13+数据库）

来源： db:pubmed (10) · db:Europe PMC (14)

  1. db:pubmed Zhu W, Chen R, Wu L et al.. (2026). "Ethyl acetate fraction from Dendrobium officinale inhibits IL-17A signaling pathway to mitigate acute lung injury.". Journal of ethnopharmacology. https://doi.org/10.1016/j.jep.2026.121176 →
  2. db:pubmed Zeng J, Tang Y, Zhao A et al.. (2026). "Ethyl acetate fraction of Chaidangbo prescription (EAFC) improves hippocampal neural plasticity in CUMS mice: involving glucocorticoid receptors and Akt-related signaling pathway.". Phytomedicine : international journal of phytotherapy and phytopharmacology. https://doi.org/10.1016/j.phymed.2026.158411 →
  3. db:Europe PMC et al.. (2026). "The Role of Ethyl Acetate Fraction from Phyllanthus amarus in Down-Regulation of Allergic Inflammatory Responses.". https://doi.org/10.3390/molecules31111806 →
  4. db:Europe PMC et al.. (2026). "Ethyl acetate extract from Platycladus orientalis leaves ameliorates diabetic cardiomyopathy via alleviating oxidative stress and suppressing myocardial fibrosis.". https://doi.org/10.3389/fphar.2026.1771512 →
  5. db:Europe PMC (2026). "2-(Propyloxy)ethyl acetate: MAK Value Documentation, addendum - Translation of the German version from 2024.". https://doi.org/10.34865/mb280730e11_1ad →
  6. db:Europe PMC (2026). "A Safe Natural Alternative to Phenylthiourea: Ethyl Acetate Extract of Alchemilla vulgaris for Zebrafish Embryo Depigmentation.". https://doi.org/10.3390/ph19050714 →
  7. db:Europe PMC et al.. (2026). "Experimental and Modeling Assessment of Polyphenol Solubility in Alcohol + Ethyl Acetate Mixtures for Extraction Applications.". https://doi.org/10.1021/acsomega.5c10953 →
  8. db:Europe PMC et al.. (2026). "A non-conventional biodiesel process route from waste palm fatty acid distillate and ethyl acetate via esterification.". https://doi.org/10.1038/s41598-026-41785-9 →
  9. db:Europe PMC et al.. (2026). "In Vitro and In Silico Investigations of Antifungal Activity of Ethyl Acetate Extracts of Various Species of Swertia Against Aspergillus fumigatus.". https://doi.org/10.1002/cbdv.71468 →
  10. db:Europe PMC et al.. (2026). "Antibacterial and toxicological evaluation of (E)-2-((3,7-dimethylocta-2,6-dien-1-yl)oxy)ethyl acetate.". https://doi.org/10.1590/1519-6984.302367 →
  11. db:Europe PMC et al.. (2026). "Fluorination Site and Degree Regulate the Decomposition of Fluorinated Ethyl Acetate Solvents on Lithium Metal: A First-Principles Molecular Dynamics Study.". https://doi.org/10.3390/nano16130810 →
  12. db:Europe PMC et al.. (2026). "Ethyl acetate extract of Elephantopus mollis Kunth. induced apoptosis, senescence, and inhibited metastasis-associated traits of human lung cancer cells.". https://doi.org/10.4103/rps.rps_115_25 →
  13. db:pubmed Yu Q, Shao P, Liu X et al.. (2025). "Ethyl acetate extract of Sargentodoxa cuneata and Patrinia villosa alleviates pelvic inflammation by shifting macrophages polarization.". Phytomedicine : international journal of phytotherapy and phytopharmacology. https://doi.org/10.1016/j.phymed.2025.157345 →
  14. db:pubmed Liu Y, Yu T, Liu M et al.. (2025). "Artemisia argyi ethyl acetate fraction suppresses ovarian cancer progression via JUN/MAPK10 signaling: An integrated multi-omics investigation.". Phytomedicine : international journal of phytotherapy and phytopharmacology. https://doi.org/10.1016/j.phymed.2025.157533 →
  15. db:pubmed Zhao M, Zeng L, Zhou Y et al.. (2025). "Ethyl Acetate Fraction of Zanthoxylum bungeanum Ameliorates Cognitive Deficit by Facilitating the PHGDH-Dependent Astrocyte-Neuron Serine Shuttle in Aging Mice.". Journal of agricultural and food chemistry. https://doi.org/10.1021/acs.jafc.4c12077 →
  16. db:pubmed Liu MJ, Xu ZP, Guan YQ et al.. (2025). "Ethyl acetate fraction of Thesium chinense Turcz. alleviates chronic obstructive pulmonary disease through inhibition of ferroptosis mediated by activating Nrf2/SLC7A11/GPX4 axis.". Journal of ethnopharmacology. https://doi.org/10.1016/j.jep.2024.118776 →
  17. db:pubmed Suryaningtyas IT, Jung WK, Lee SJ et al.. (2025). "Salicornia europaea L. Ethyl Acetate Fraction Induces Adipocyte Browning and Exhibits Anti-Obesity Effect in 3T3-L1 Preadipocytes.". Chemistry & biodiversity. https://doi.org/10.1002/cbdv.202501190 →
  18. db:Europe PMC et al.. (2025). "Direct Conversion of Ethanol to Ethyl Acetate by Dynamic Polyoxometalate/Carbon Nanohorn Electrocatalytic Interfaces.". https://doi.org/10.1021/jacs.5c10817 →
  19. db:Europe PMC et al.. (2025). "Toxicity Profile of Plectranthus glandulosus Hook. F. (Lamiaceae) Aqueous Extract, Hydro-Ethanolic Extract, and Ethyl Acetate Fraction.". https://doi.org/10.1155/bri/7453400 →
  20. db:Europe PMC et al.. (2025). "Exploring a Water-Ethyl Acetate System for the Efficient Synthesis of 4-Aryl Quinolines.". https://doi.org/10.1002/open.202400470 →
  21. db:Europe PMC et al.. (2025). "Mycochemistry, antioxidant activity and anticancer potentiality of ethyl acetate extract of Daldinia eschscholtzii against A549 lung cancer cell line.". https://doi.org/10.1038/s41598-025-22756-y →
  22. db:pubmed Zhang S, Hou B, Xu A et al.. (2024). "Ganlu formula ethyl acetate extract (GLEE) blocked the development of experimental arthritis by inhibiting NLRP3 activation and reducing M1 type macrophage polarization.". Journal of ethnopharmacology. https://doi.org/10.1016/j.jep.2024.118377 →
  23. db:pubmed Williams ES, Ryder VE. (2023). "Spaceflight Maximum Allowable Concentrations for Ethyl Acetate.". Aerospace medicine and human performance. https://doi.org/10.3357/AMHP.6057.2023 →
物质监管状态
该物质受监管要求约束： 危险废物管理（BDO登记册）. 详细信息请参见“法规状态（REACH/ECHA/CLP）”章节及安全数据表。 监管信息——不限制在本店购买。
🧮 化学计量计算器MolGod_STOICH_1
🧪 化学数据MolGod_CHEMDATA_1
CAS号
141-78-6
分子式
C4H8O2
摩尔质量
88.11 g/mol
IUPAC名称 (EN)
ethyl acetate
SMILES
CCOC(=O)C
InChIKey
XEKOWRVHYACXOJ-UHFFFAOYSA-N
📚 Literatura naukowa (16 产品)MolGod_LITSCI_1
筛选：
排序：
📈 出版时间线
2016
2025
2026
📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
77.1
Temp. topnienia
-83.2
Density
0.9

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

🔍 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 Number141-78-6打开 →
PubChem CID8857[1]打开 →
InChIKeyXEKOWRVHYACXOJ-UHFFFAOYSA-N[1]打开 →
InChIInChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3[1]
SMILESCCOC(=O)C[1]
EC Number205-500-4[2]打开 →
ChEMBLCHEMBL14152[3]打开 →
KEGG CompoundD02319打开 →
HMDBHMDB0031217打开 →
ChemSpider8525[4]打开 →
UNII (FDA)76845O8NMZ打开 →
NSC Number (NCI)70930打开 →
WikiData QIDQ407153打开 →

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

📚 科学参考文献（芝加哥作者-日期格式） (4 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ applies to: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ applies to: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ applies to: ChemSpider

Further reading

Publications thematically related to this CAS. They are not the source of any value shown on this card.

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-11. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-05. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-11r19. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-95r00. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614. 链接 [访问日期: 2026-09-23] CC0 (metadata)
📡 光谱学 — CAS 141-78-6MolGod_SPECHUB_MAIN
📊 光谱数据库 — 内联数据 9 来源 MolGod_SPECDB_2

光谱按需从9个来源获取。每个光谱都存储在我们的数据库中 — 下次打开时无需向外部API发出请求。无需搜索即可为每个光谱下载JCAMP-DX / CSV / PNG。

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
🔗 来源
— 点
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
🔗 来源
— 点
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
🔗 来源
— 点
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ 点击加载光谱
🔗 来源
— 点
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ 点击加载光谱
🔗 来源
— 点
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

参考来源 — 无公共API。在外部数据库中打开：

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

参考来源 — 无公共API。在外部数据库中打开：

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

参考来源 — 无公共API。在外部数据库中打开：

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

参考来源 — 无公共API。在外部数据库中打开：

🔗 DOAJ →
📚 DOAJ — doaj.org

数据仅获取一次（JCAMP-DX 解析器），并保存在插件的本地数据库中。不重复下载，再次打开时不查询 NIST。遵守许可（仅发布深层链接和自有可视化）。

🔬 交互式光谱（实时 — NIST / MoNA / NMRShiftDB / SDBS） (2)

数据从多个来源实时获取（优先级链）。每个光谱下可下载JCAMP-DX / CSV / PNG。

IR — 傅里叶变换红外光谱

正在加载 IR — 傅里叶变换红外光谱…

MS — 质谱（EI 70eV）

正在加载 MS — 质谱（EI 70eV）…

结构性质MolGod_STRUCT3D_1

正在加载结构数据...

❓ 常见问题 (3)MolGod_FAQ_1
What is 141-78-6?
141-78-6 (CAS 141-78-6) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
有帮助吗？
What is the CAS number of 141-78-6?
The CAS number for 141-78-6 is 141-78-6. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
有帮助吗？
How should 141-78-6 be stored?
141-78-6 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
有帮助吗？
➕ 建议问题
下载结构文件MolGod_STRDL_1

来自PubChem数据库（NIH）的分子结构文件。兼容Avogadro、PyMOL、Jmol和ChemDraw等程序。

来源：PubChem，美国国家医学图书馆（NIH）。 CID: 8857

🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入Ethyl Acetate浓度（任意单位），其余将自动计算。

分子量： 88.11 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
相似分子结构MolGod_SIMSTR_1

正在加载相似结构...

🧪 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 ↗

计算化学MolGod_COMPCHEM_1

正在加载计算数据...

🛡️ 安全 — CAS 141-78-6MolGod_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

🚨 危险说明（H）

  • H225 — 高度易燃液体和蒸气
  • H336 — 可引起昏睡或眩晕
  • H319 — 造成严重眼刺激
  • EUH066

🛡 防范说明（P）

  • P210 — 远离热源、热表面、火花、明火和其他点火源。禁止吸烟。

✓ 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：607-022-00-5。

参考文献（芝加哥格式）： European Chemicals Agency. "ethyl acetate, Index No. 607-022-00-5." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

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： 141-78-6 · 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）
📅 项目规划器——实验室实验管理器 新品

规划您的整个实验室项目：添加实验（含试剂、重复次数和持续时间）。您将获得甘特图、购物清单（含商店链接！）、预算（含10%余量）和GHS风险矩阵。

🧪 溶解性和溶剂兼容性 MolGod_SOLUB_1
分子
Ethyl Acetate
分子式
C4H8O2
logP (XLogP3)
0.70
摩尔质量（g/mol）
88.11
极性
中等

⚠️ HSP估算（文献/基团贡献法）。指示性数据——不能替代实验研究。

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7.5.

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)80 g/L (pomiar)36.7
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− 差12.7
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− 差16.7
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone+ 良好5.1
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− 差12.8
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− 差12.6
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ 良好2.2
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ 良好5.0
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)+ 良好4.8
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane~ 平均9.1
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene~ 平均7.8
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 溶剂科学参考文献（芝加哥作者-日期格式）——点击展开

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

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
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 141-78-6 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。

⚗️ 检查反应兼容性 MolGod_RXNCOMP_1
1 3 0
健康： 1/4
易燃性： 3/4
反应性： 0/4
根据NFPA 704 / 由H代码计算

检查Ethyl Acetate是否与另一种试剂兼容

📦 储存兼容性矩阵
酸类 碱 氧化剂 易燃 毒性 Gazy
酸类 ✓ ✗ ✗ ✗ ⚠ ✗
碱 ✗ ✓ ⚠ ⚠ ⚠ ⚠
氧化剂 ✗ ⚠ ✓ ✗ ⚠ ✗
易燃 ✗ ⚠ ✗ ✓ ⚠ ✗
毒性 ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ 可一起储存 · ⚠ 谨慎 · ✗ 禁止一起储存 · OSHA Chemical Segregation ↗

兼容性数据来源： Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 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
乙酸乙酯• Ethyl acetate / Ethyl ethanoate• IUPAC: ethyl acetate• CAS: 141-78-6• EC: 205-500-4• 分子式: C4H8O2• 摩尔质量: 88.11 g/mol危险GHS危险说明：H225 H319 H336 EUH066P210仅供实验室使用！Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

类药性雷达图（Lipinski Ro5 / Veber）。绿色区域 = 符合标准。

预测数据 — 通过计算机模拟（SMILES/RDKit）计算的属性。不能替代临床研究。未经实验验证，不得用于药物评估。

MW88.1LogP0.7HBD0HBA2RotB2TPSA26.3 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=88)✗ REOS (MW=88)✓ Lead-like Ro3
属性值评级
吸收（GI）高✓
血脑屏障通透性是（可透过）
生物利用度（Daina 2017）
55%
CYP450概况CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS警告0✓
Brenk警告0✓
pKa (pH 7.4)7 (heuristic)
hERG（心脏毒性）✓ 否
P-gp底物—
Ames致突变性✓ 否
DILI（肝毒性）—
LogS（水溶性）—
来源（ADMET方法学）
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. 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.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. Zhu W, Chen R, Wu L et al.. (2026). "Ethyl acetate fraction from Dendrobium officinale inhibits IL-17A signaling pathway to mitigate acute lung injury.". Journal of ethnopharmacology. https://doi.org/10.1016/j.jep.2026.121176
  22. Zeng J, Tang Y, Zhao A et al.. (2026). "Ethyl acetate fraction of Chaidangbo prescription (EAFC) improves hippocampal neural plasticity in CUMS mice: involving glucocorticoid receptors and Akt-related signaling pathway.". Phytomedicine : international journal of phytotherapy and phytopharmacology. https://doi.org/10.1016/j.phymed.2026.158411
  23. et al.. (2026). "The Role of Ethyl Acetate Fraction from Phyllanthus amarus in Down-Regulation of Allergic Inflammatory Responses.". https://doi.org/10.3390/molecules31111806
  24. et al.. (2026). "Ethyl acetate extract from Platycladus orientalis leaves ameliorates diabetic cardiomyopathy via alleviating oxidative stress and suppressing myocardial fibrosis.". https://doi.org/10.3389/fphar.2026.1771512
  25. (2026). "2-(Propyloxy)ethyl acetate: MAK Value Documentation, addendum - Translation of the German version from 2024.". https://doi.org/10.34865/mb280730e11_1ad
  26. (2026). "A Safe Natural Alternative to Phenylthiourea: Ethyl Acetate Extract of Alchemilla vulgaris for Zebrafish Embryo Depigmentation.". https://doi.org/10.3390/ph19050714
  27. et al.. (2026). "Experimental and Modeling Assessment of Polyphenol Solubility in Alcohol + Ethyl Acetate Mixtures for Extraction Applications.". https://doi.org/10.1021/acsomega.5c10953
  28. et al.. (2026). "A non-conventional biodiesel process route from waste palm fatty acid distillate and ethyl acetate via esterification.". https://doi.org/10.1038/s41598-026-41785-9
  29. et al.. (2026). "In Vitro and In Silico Investigations of Antifungal Activity of Ethyl Acetate Extracts of Various Species of Swertia Against Aspergillus fumigatus.". https://doi.org/10.1002/cbdv.71468
  30. et al.. (2026). "Antibacterial and toxicological evaluation of (E)-2-((3,7-dimethylocta-2,6-dien-1-yl)oxy)ethyl acetate.". https://doi.org/10.1590/1519-6984.302367
  31. et al.. (2026). "Fluorination Site and Degree Regulate the Decomposition of Fluorinated Ethyl Acetate Solvents on Lithium Metal: A First-Principles Molecular Dynamics Study.". https://doi.org/10.3390/nano16130810
  32. et al.. (2026). "Ethyl acetate extract of Elephantopus mollis Kunth. induced apoptosis, senescence, and inhibited metastasis-associated traits of human lung cancer cells.". https://doi.org/10.4103/rps.rps_115_25
  33. Yu Q, Shao P, Liu X et al.. (2025). "Ethyl acetate extract of Sargentodoxa cuneata and Patrinia villosa alleviates pelvic inflammation by shifting macrophages polarization.". Phytomedicine : international journal of phytotherapy and phytopharmacology. https://doi.org/10.1016/j.phymed.2025.157345
  34. Liu Y, Yu T, Liu M et al.. (2025). "Artemisia argyi ethyl acetate fraction suppresses ovarian cancer progression via JUN/MAPK10 signaling: An integrated multi-omics investigation.". Phytomedicine : international journal of phytotherapy and phytopharmacology. https://doi.org/10.1016/j.phymed.2025.157533
  35. Zhao M, Zeng L, Zhou Y et al.. (2025). "Ethyl Acetate Fraction of Zanthoxylum bungeanum Ameliorates Cognitive Deficit by Facilitating the PHGDH-Dependent Astrocyte-Neuron Serine Shuttle in Aging Mice.". Journal of agricultural and food chemistry. https://doi.org/10.1021/acs.jafc.4c12077
  36. Liu MJ, Xu ZP, Guan YQ et al.. (2025). "Ethyl acetate fraction of Thesium chinense Turcz. alleviates chronic obstructive pulmonary disease through inhibition of ferroptosis mediated by activating Nrf2/SLC7A11/GPX4 axis.". Journal of ethnopharmacology. https://doi.org/10.1016/j.jep.2024.118776
  37. Suryaningtyas IT, Jung WK, Lee SJ et al.. (2025). "Salicornia europaea L. Ethyl Acetate Fraction Induces Adipocyte Browning and Exhibits Anti-Obesity Effect in 3T3-L1 Preadipocytes.". Chemistry & biodiversity. https://doi.org/10.1002/cbdv.202501190
  38. et al.. (2025). "Direct Conversion of Ethanol to Ethyl Acetate by Dynamic Polyoxometalate/Carbon Nanohorn Electrocatalytic Interfaces.". https://doi.org/10.1021/jacs.5c10817
  39. et al.. (2025). "Toxicity Profile of Plectranthus glandulosus Hook. F. (Lamiaceae) Aqueous Extract, Hydro-Ethanolic Extract, and Ethyl Acetate Fraction.". https://doi.org/10.1155/bri/7453400
  40. et al.. (2025). "Exploring a Water-Ethyl Acetate System for the Efficient Synthesis of 4-Aryl Quinolines.". https://doi.org/10.1002/open.202400470
  41. et al.. (2025). "Mycochemistry, antioxidant activity and anticancer potentiality of ethyl acetate extract of Daldinia eschscholtzii against A549 lung cancer cell line.". https://doi.org/10.1038/s41598-025-22756-y
  42. Zhang S, Hou B, Xu A et al.. (2024). "Ganlu formula ethyl acetate extract (GLEE) blocked the development of experimental arthritis by inhibiting NLRP3 activation and reducing M1 type macrophage polarization.". Journal of ethnopharmacology. https://doi.org/10.1016/j.jep.2024.118377
  43. Williams ES, Ryder VE. (2023). "Spaceflight Maximum Allowable Concentrations for Ethyl Acetate.". Aerospace medicine and human performance. https://doi.org/10.3357/AMHP.6057.2023
  44. Adinath N. Tavanappanavar, Sikandar I. Mulla, Chandra Shekhar Seth, et al. 2023. "Phytochemical analysis, GC–MS profile and determination of antibacterial, antifungal, anti-inflammatory, antioxidant activities of peel and seeds extracts (chloroform and ethyl acetate) of Tamarindus indica L." Saudi Journal of Biological Sciences. DOI: 10.1016/j.sjbs.2023.103878. PMID: 38125735. [DOI ↗]
  45. Tao Shi, Wei Chun, Ao Yang, et al. 2020. "Optimization and control of energy saving side-stream extractive distillation with heat integration for separating ethyl acetate-ethanol azeotrope." Chemical Engineering Science. DOI: 10.1016/j.ces.2019.115373. [DOI ↗]
  46. et al. 2026. "Application of HPLC Fingerprint Coupled with Chemical Pattern Recognition and Multicomponent Quantification for Quality Evaluation of Ethyl Acetate Extract of Banana Leaves." DOI: 10.3390/molecules31173023. [DOI ↗]
  47. et al. 2026. "Phytochemical Characterization and Cytotoxic Potential of the Ethyl Acetate Fraction of <i>Schima superba</i> Bark: An <i>In Vitro</i> and <i>In Silico</i> Investigation." DOI: 10.3390/molecules31142550. [DOI ↗]
  48. et al. 2026. "The Role of Ethyl Acetate Fraction from <i>Phyllanthus amarus</i> in Down-Regulation of Allergic Inflammatory Responses." DOI: 10.3390/molecules31111806. [DOI ↗]
  49. Asmae Hbika, N. Daoudi, A. Bouyanzer, et al. 2022. "Artemisia absinthium L. Aqueous and Ethyl Acetate Extracts: Antioxidant Effect and Potential Activity In Vitro and In Vivo against Pancreatic α-Amylase and Intestinal α-Glucosidase." Pharmaceutics. DOI: 10.3390/pharmaceutics14030481. PMID: 35335858. [DOI ↗]
  50. W. Shi, Jie Li, Yan-Fang Chen, et al. 2021. "Metabolic Engineering of Saccharomyces cerevisiae for Ethyl Acetate Biosynthesis." ACS synthetic biology. DOI: 10.1021/acssynbio.0c00446. PMID: 33576609. [DOI ↗]
  51. Rong-Rong Li, Bo Zhao, Xian-Lan Chen, et al. 2021. "Solubility and apparent thermodynamic analysis of pomalidomide in (acetone + ethanol/isopropanol) and (ethyl acetate + ethanol/isopropanol) and its correlation with thermodynamic model." The Journal of Chemical Thermodynamics. DOI: 10.1016/j.jct.2020.106345. [DOI ↗]
  52. Rong-Rong Li, Yan-Xian Jin, Bin-bin Yu, et al. 2021. "Solubility determination and thermodynamic properties calculation of macitentan in mixtures of ethyl acetate and alcohols." The Journal of Chemical Thermodynamics. DOI: 10.1016/j.jct.2020.106344. [DOI ↗]
  53. Chao Cheng, Yang Cong, Cunbin Du et al. 2016. "Solubility determination and thermodynamic models for dehydroepiandrosterone acetate in mixed solvents of (ethyl acetate + methanol), (ethyl acetate + ethanol) and (ethyl acetate + isopropanol)." The Journal of Chemical Thermodynamics. DOI: 10.1016/j.jct.2016.06.014. [DOI ↗]
  54. "Ethyl Acetate." DOI: 10.31003/fcc_f101224_02_01. [DOI ↗]
  55. "Ethyl Acetate." DOI: 10.31003/uspnf_m31860_05_01. [DOI ↗]
  56. "Ethyl Acetate." DOI: 10.31003/uspnf_r1991_01_01. [DOI ↗]
  57. "Specification for ethyl acetate." DOI: 10.3403/30305771. [DOI ↗]
  58. "Specification for ethyl acetate." DOI: 10.3403/30305770. [DOI ↗]
  59. "Specification for ethyl acetate." DOI: 10.3403/00084120. [DOI ↗]
  60. "Specification for ethyl acetate." DOI: 10.3403/30305772. [DOI ↗]
  61. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-11. [DOI ↗]
  62. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-05. [DOI ↗]
  63. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614. [DOI ↗]
  64. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-95. [DOI ↗]
  65. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-11r19. [DOI ↗]
  66. 2026. "A Safe Natural Alternative to Phenylthiourea: Ethyl Acetate Extract of <i>Alchemilla vulgaris</i> for Zebrafish Embryo Depigmentation." DOI: 10.3390/ph19050714. [DOI ↗]
  67. et al. 2025. "Direct Conversion of Ethanol to Ethyl Acetate by Dynamic Polyoxometalate/Carbon Nanohorn Electrocatalytic Interfaces." DOI: 10.1021/jacs.5c10817. [DOI ↗]
  68. J. C. Dykstra, Jelle van Oort, Ali Tafazzoli Yazdi, et al. 2022. "Metabolic engineering of Clostridium autoethanogenum for ethyl acetate production from CO." Microbial Cell Factories. DOI: 10.1186/s12934-022-01964-5. PMID: 36419165. [DOI ↗]
  69. W. Nurcholis, Deysta Nur Sya'bani Putri, H. Husnawati, et al. 2021. "Total flavonoid content and antioxidant activity of ethanol and ethyl acetate extracts from accessions of Amomum compactum fruits." Annals of Agricultural Sciences. DOI: 10.1016/J.AOAS.2021.04.001. [DOI ↗]
  70. Guang-Yong Zhu, Zuobing Xiao, Guang-Xu Zhu. 2021. "Fabrication and characterization of ethyl acetate-hydroxypropyl-β-cyclodextrin inclusion complex." Journal of food science. DOI: 10.1111/1750-3841.15835. PMID: 34268741. [DOI ↗]
  71. Cai-Hong Qin, Meng-Ke Guo, Chao Jiang, et al. 2021. "Simultaneous oxidation of toluene and ethyl acetate by dielectric barrier discharge combined with Fe, Mn and Mo catalysts." Science of The Total Environment. DOI: 10.1016/J.SCITOTENV.2021.146931. [DOI ↗]
  72. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  73. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  74. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  75. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  76. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  77. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  78. PubMed PMID PubChem. (Metadata fetch failed.) ↗
  79. 2026. "2-(Propyloxy)ethyl acetate: MAK Value Documentation, addendum - Translation of the German version from 2024." DOI: 10.34865/mb280730e11_1ad. [DOI ↗]
  80. et al. 2026. "Separation of the Lipid Fraction from Cocoa Bean Husks Using Ethyl Acetate as Solvent in Ultrasound-Assisted Process." DOI: 10.3390/foods15132275. [DOI ↗]
  81. et al. 2026. "Hepatoprotective Effects of Ethyl Acetate Extract of <i>Lygodium microphyllum</i> Leaves." DOI: 10.5812/ijpr-171722. [DOI ↗]
  82. et al. 2026. "Ethyl acetate extract from <i>Platycladus orientalis</i> leaves ameliorates diabetic cardiomyopathy via alleviating oxidative stress and suppressing myocardial fibrosis." DOI: 10.3389/fphar.2026.1771512. [DOI ↗]
  83. et al. 2026. "In Vitro and In Silico Investigations of Antifungal Activity of Ethyl Acetate Extracts of Various Species of Swertia Against Aspergillus fumigatus." DOI: 10.1002/cbdv.71468. [DOI ↗]
  84. et al. 2026. "Experimental and Modeling Assessment of Polyphenol Solubility in Alcohol + Ethyl Acetate Mixtures for Extraction Applications." DOI: 10.1021/acsomega.5c10953. [DOI ↗]
  85. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  86. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  87. 2017. "Substituted 7-azabicycles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  88. 2016. "Substituted 7-azabicycles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  89. 2015. "Substituted 7-azabicyles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  90. Olaokun, Oyinlola O., Zubair, Muhammad S.. 2023. "Antidiabetic Activity, Molecular Docking, and ADMET Properties of Compounds Isolated from Bioactive Ethyl Acetate Fraction of Ficus lutea Leaf Extract." Molecules 28 (23): 7717. https://doi.org/10.3390/molecules28237717. [DOI ↗]
  91. Anonymous. "Ethyl Acetate.". https://doi.org/10.31003/fcc_f101224_02_01. [DOI ↗]
  92. Anonymous. "Ethyl Acetate.". https://doi.org/10.31003/uspnf_m31860_05_01. [DOI ↗]
  93. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-95r00. [DOI ↗]
  94. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  95. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  96. Stockdale, A.D., Rostom, A.Y.. 1989. "Clinical Significance of Differences in Bioavailability of Medroxyprogesterone Acetate Preparations." Clinical Pharmacokinetics 16 (3): 129-133. https://doi.org/10.2165/00003088-198916030-00001. [DOI ↗]
  97. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗
🧪 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 141-78-6MolGod_LITHUB_MAIN
⭐ 关键发现（科学文献） 20 出版物
🏆 CAS 141-78-6 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    et al. (2025) · Journal of the American Chemical Society
    重要性： 近期（2025） · open access
    SCORE 8.86 机制 Citations: 3 Open Access DOI ↗ PubMed ↗
  2. #2
    Chao Cheng, Yang Cong, Cunbin Du et al. (2016) · The Journal of Chemical Thermodynamics
    重要性： 104 citations
    SCORE 8.66 分析 Citations: 104 DOI ↗
  3. #3
    et al. (2026) · Scientific Reports
    重要性： 近期（2026） · open access
    SCORE 7.85 工业 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2026) · Molecules
    重要性： 近期（2026） · open access
    SCORE 7.05 分析 Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2026) · Molecules
    重要性： 近期（2026） · open access
    SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
  6. #6
    et al. (2026) · Foods
    重要性： 近期（2026） · open access
    SCORE 7.05 工业 Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2026) · Molecules
    重要性： 近期（2026） · open access
    SCORE 7.05 分析 Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · Frontiers in Pharmacology
    重要性： 近期（2026） · open access
    SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2026) · Brazilian Journal of Biology
    重要性： 近期（2026） · open access
    SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · Research in Pharmaceutical Sciences
    重要性： 近期（2026） · open access
    SCORE 6.25 药理学 Open Access DOI ↗ PubMed ↗
  11. #11
    (2026)
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  12. #12
    et al. (2026) · Iranian Journal of Pharmaceutical Research
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  13. #13
    Muhammad Farooq Khan; Mohammad Ahmad Wadaan (2026) · Pharmaceuticals
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · Chemistry & Biodiversity
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  15. #15
    et al. (2026) · ACS Omega
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  16. #16
    et al. (2026) · Nanomaterials
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  17. #17
    et al. (2026) · Analytica Chimica Acta
    重要性： 近期（2026）
    SCORE 5.6 分析 DOI ↗ PubMed ↗
  18. #18
    et al. (2026) · International Ophthalmology
    重要性： 近期（2026）
    SCORE 4 药理学 DOI ↗ PubMed ↗
  19. #19
    C. C. Furnas, W. B. Leighton (1937) · Industrial & Engineering Chemistry
    重要性： 历史论文（1937）
    SCORE 3.9 历史 Citations: 19 DOI ↗
  20. #20
    J. Linek, K. Procházka, I. Wichterle (1972) · Collection of Czechoslovak Chemical Communications
    重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。
    SCORE 3.9 机制 Citations: 19 DOI ↗
🔬 HPLC — 方法与参数 — CAS 141-78-6MolGod_HPLCHUB_MAIN
📈 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: 0.7 (PubChem XLogP3)
  • 斜率: 11% → 95% B, 10 min
  • 总分析时间: 23 min
t (min) %A %B flow (mL/min) 备注
0 89 11 1 开始（平衡）
2 89 11 1 初始保持结束
12 5 95 1 LSS 梯度结束
17 5 95 1 色谱柱清洗
18 89 11 1 返回初始条件
23 89 11 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.

REST: /wp-json/molgod/v1/hplc/gradient/141-78-6

📐 色谱柱尺寸 — van Deemter 计算器 N=12,466

公式：H = A + B/u + C·u（Van Deemter等，1956），N = L/H，ΔP ≈ η·L·u / (K_p·dp²)（Knox，1977）。u_opt = √(B/C)（Giddings，1965）。

尺寸150 × 4.6 mm, 5 µm
理论塔板数 (N)12,466
u_opt 时的 N12,500
HETP（理论塔板高度，当前）12.032 µm
最小 HETP12 µm
线速度 (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
背压 (ΔP)42.1 bar
分析时间（死体积）2.49 min
📚 科学参考文献（芝加哥作者-日期格式）
  1. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/141-78-6

🧪 流动相——相容性矩阵 互溶
组分 名称 UV截止波长（nm） P' 检测器
溶剂 Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
溶剂 Water 190 10.2 UV, MS, ELSD, RID, FLD
缓冲液 Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

检测器: UV — 与两种溶剂均兼容.

📚 科学参考文献（芝加哥作者-日期格式）
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. 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
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

完整HPLC方法指南 同行评审

分子特定场景、故障排除和文献参考

Molecular Predictor

The predicted parameters for this molecule (CAS 141-78-6) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
2.95 min
Range: 2.07 – 3.84
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 5.675 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

化学家的真实问题

First method — how do you know where to start?

Widzisz HPLC z 5 tabletkami na ekranie: Method · Sequence · Sample · Diagnosis · Service. Klikasz Method — "No method loaded". Co teraz?

我们的解决方案

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

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

3

Consumption Calculator

4

Shopping List

One-click add to cart

交互式计算器

Deep Education

理解流动相化学

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

—
Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika——
Total/quarter——

2. Kolumna — z guard vs bez

—
Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj—
Main column lifetime2000 inj500 inj
Columns / quarter——
Guards / quarter——
Downtime wymiany (h)——
Total/quarter——

3. Method development — SOP vs scratch

—
Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)——

4. Fast gradient (high-throughput) — ROI

—
Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift——
Shifts potrzebnych——
Koszt pracy——
Savings——
Total annual savings: —

常见问题

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=88.11, CAS 141-78-6) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

Gradient Problem From The Lab

Incorrect integration — publication rejected

Submission to JPBA. Reviewer 2: „Peak at 12.4 min shows manual integration, but baseline slope suggests co-elution". I had to revalidate the whole method. 3 months of delay.
Lesson learned (Kasia M., PhD Analytical Chemistry, UJ, 2025-06-03):
Manual integration = a red flag for reviewers. Solve CO-ELUTION in methods dev, not in integration. Optimise the gradient instead of force-fitting the peak.

Our Gradient Strategy

  • Initial hold 0–2 min @ 5% B — sample adsorbs on the head
  • Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
  • Final hold 15–20 min @ 95% B — elute strongly retained
  • Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#Time%B start%B endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

—
Slope (Δ%B/min)
—
Gradient volume (mL)
—
Dwell vol estimate (mL)
—
k*·t0 (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t0 ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.

常见问题

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

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

Source: Snyder Seminar

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla ethyl acetate (logP=) → szacunkowe Rt=— min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Column Choice Dilemma

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 nm?

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

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

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

常见问题

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=88.11 (CAS 141-78-6) use a standard C18 100 Å column.

Source: Phenomenex Guide

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Detection Gotcha

Dissolving the sample — in what?

Standard in an ampoule. Dissolve it in water? ACN? Methanol? The protocol does not say. The wrong solvent → smeared peaks.

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja baseline drift

Alternative Detectors

  • RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
  • ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
  • LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
  • CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

Validation Reality Check

Change control: transfer the method to a new HPLC

The old Agilent 1100 is due for replacement. New Waters Arc. How to run transfer validation without a repeat full validation?

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) — 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 — 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol — Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) — 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min — 1.0 mL/min
Temperatura 30°C 25°C — 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) — DAD 210/254 nm
Runtime 23 min 30 min — 25 min
Rs (typ.) 2.3 ≥ 2.0 — 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie — Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run — ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

常见问题

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

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

Source: USP Online

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla ethyl acetate (CAS 141-78-6) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

Prep Mistakes That Ruined The Run

Eksport chromatogramu do raportu

Your boss wants a PNG of the chromatogram for a presentation. You only have ChemStation with a .ch file. How to get from .ch → PNG?

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

事后分析 — 真实失败案例 经验教训

真实化学家的失误 — 发生了什么、什么有帮助、要避免什么。

Incorrect integration — publication rejected

Kasia M., PhD Analytical Chemistry, UJ 2025-06-03 Poziom 4/5
发生了什么：

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

💡 Lekcja:

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

Method transfer from Warsaw to Krakow failed

R&D team, 2 sites 2025-09-18 Poziom 5/5
发生了什么：

At first we ran it in the Warsaw lab. Transfer to Kraków: every Rt shifted +0.8 min, Rs borderline at 1.9-2.1. Investigation: buffers from different manufacturers (Merck vs Sigma-Aldrich) differed by 0.2 in pH. 6 weeks of transfer revalidation.

💡 Lekcja:

Transfer requires a SPEC for the buffer (manufacturer, grade, LOT). Not just „NH4HCO3 10 mM pH 7.0". Run a preliminary system suitability on the new instrument before the full transfer.

Ask about this method

您好——我接受过此方法所有场景、常见问题解答和文献的训练。请随意提问。

Share your scenario

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

0 / 1500 characters
🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 141-78-6). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
Propylene glycol monomethyl ether acetate (PMA)
Ta sama kategoria · Ta sama kategoria produktu
L-Lysine HCl – High
Ta sama kategoria · Ta sama kategoria produktu
2-Ethylhexanoic Acid
Ta sama kategoria · Ta sama kategoria produktu
Ethylene glycol diacetate
Ta sama kategoria · Ta sama kategoria produktu
Propyl Acetate
Ta sama kategoria · Ta sama kategoria produktu
📄 分析证书（CoA） CAS 141-78-6 无 MolGod_COA_2

数据库中无此产品的证书。

📚 科学参考文献（芝加哥作者-日期格式）——点击展开

批次管理与实验室认证标准——13个独立来源（ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG）。

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [链接 ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [链接 ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [链接 ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [链接 ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [链接 ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [链接 ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [链接 ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [链接 ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [链接 ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [链接 ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [链接 ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [链接 ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [链接 ↗] — Excipient-grade CoA standard for non-API ingredients
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

Bulk orders? Contact us.

📜 专利（公开元数据） 无数据 MolGod_PATENT_2

目前未在Crossref/OpenAlex中找到该物质的公开专利元数据。数据将在下次缓存刷新（24小时）后自动更新。

📚 参考文献（芝加哥作者-日期格式）——点击展开
  1. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-11.
  2. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-05.
  3. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614.
  4. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-95.
  5. Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-11r19.
  6. Zhu W, Chen R, Wu L et al.. (2026). "Ethyl acetate fraction from Dendrobium officinale inhibits IL-17A signaling pathway to mitigate acute lung injury.". Journal of ethnopharmacology. https://doi.org/10.1016/j.jep.2026.121176
  7. Zeng J, Tang Y, Zhao A et al.. (2026). "Ethyl acetate fraction of Chaidangbo prescription (EAFC) improves hippocampal neural plasticity in CUMS mice: involving glucocorticoid receptors and Akt-related signaling pathway.". Phytomedicine : international journal of phytotherapy and phytopharmacology. https://doi.org/10.1016/j.phymed.2026.158411
  8. et al.. (2026). "The Role of Ethyl Acetate Fraction from Phyllanthus amarus in Down-Regulation of Allergic Inflammatory Responses.". https://doi.org/10.3390/molecules31111806
  9. et al.. (2026). "Ethyl acetate extract from Platycladus orientalis leaves ameliorates diabetic cardiomyopathy via alleviating oxidative stress and suppressing myocardial fibrosis.". https://doi.org/10.3389/fphar.2026.1771512
  10. (2026). "2-(Propyloxy)ethyl acetate: MAK Value Documentation, addendum - Translation of the German version from 2024.". https://doi.org/10.34865/mb280730e11_1ad
  11. (2026). "A Safe Natural Alternative to Phenylthiourea: Ethyl Acetate Extract of Alchemilla vulgaris for Zebrafish Embryo Depigmentation.". https://doi.org/10.3390/ph19050714
  12. et al.. (2026). "Experimental and Modeling Assessment of Polyphenol Solubility in Alcohol + Ethyl Acetate Mixtures for Extraction Applications.". https://doi.org/10.1021/acsomega.5c10953
  13. et al.. (2026). "A non-conventional biodiesel process route from waste palm fatty acid distillate and ethyl acetate via esterification.". https://doi.org/10.1038/s41598-026-41785-9
  14. et al.. (2026). "In Vitro and In Silico Investigations of Antifungal Activity of Ethyl Acetate Extracts of Various Species of Swertia Against Aspergillus fumigatus.". https://doi.org/10.1002/cbdv.71468
  15. et al.. (2026). "Antibacterial and toxicological evaluation of (E)-2-((3,7-dimethylocta-2,6-dien-1-yl)oxy)ethyl acetate.". https://doi.org/10.1590/1519-6984.302367
  16. et al.. (2026). "Fluorination Site and Degree Regulate the Decomposition of Fluorinated Ethyl Acetate Solvents on Lithium Metal: A First-Principles Molecular Dynamics Study.". https://doi.org/10.3390/nano16130810
  17. et al.. (2026). "Ethyl acetate extract of Elephantopus mollis Kunth. induced apoptosis, senescence, and inhibited metastasis-associated traits of human lung cancer cells.". https://doi.org/10.4103/rps.rps_115_25
  18. Yu Q, Shao P, Liu X et al.. (2025). "Ethyl acetate extract of Sargentodoxa cuneata and Patrinia villosa alleviates pelvic inflammation by shifting macrophages polarization.". Phytomedicine : international journal of phytotherapy and phytopharmacology. https://doi.org/10.1016/j.phymed.2025.157345
  19. Zhao M, Zeng L, Zhou Y et al.. (2025). "Ethyl Acetate Fraction of Zanthoxylum bungeanum Ameliorates Cognitive Deficit by Facilitating the PHGDH-Dependent Astrocyte-Neuron Serine Shuttle in Aging Mice.". Journal of agricultural and food chemistry. https://doi.org/10.1021/acs.jafc.4c12077
  20. Liu MJ, Xu ZP, Guan YQ et al.. (2025). "Ethyl acetate fraction of Thesium chinense Turcz. alleviates chronic obstructive pulmonary disease through inhibition of ferroptosis mediated by activating Nrf2/SLC7A11/GPX4 axis.". Journal of ethnopharmacology. https://doi.org/10.1016/j.jep.2024.118776
  21. Suryaningtyas IT, Jung WK, Lee SJ et al.. (2025). "Salicornia europaea L. Ethyl Acetate Fraction Induces Adipocyte Browning and Exhibits Anti-Obesity Effect in 3T3-L1 Preadipocytes.". Chemistry & biodiversity. https://doi.org/10.1002/cbdv.202501190
  22. et al.. (2025). "Direct Conversion of Ethanol to Ethyl Acetate by Dynamic Polyoxometalate/Carbon Nanohorn Electrocatalytic Interfaces.". https://doi.org/10.1021/jacs.5c10817
  23. et al.. (2025). "Toxicity Profile of Plectranthus glandulosus Hook. F. (Lamiaceae) Aqueous Extract, Hydro-Ethanolic Extract, and Ethyl Acetate Fraction.". https://doi.org/10.1155/bri/7453400
  24. et al.. (2025). "Exploring a Water-Ethyl Acetate System for the Efficient Synthesis of 4-Aryl Quinolines.". https://doi.org/10.1002/open.202400470
  25. et al.. (2025). "Mycochemistry, antioxidant activity and anticancer potentiality of ethyl acetate extract of Daldinia eschscholtzii against A549 lung cancer cell line.". https://doi.org/10.1038/s41598-025-22756-y
  26. Zhang S, Hou B, Xu A et al.. (2024). "Ganlu formula ethyl acetate extract (GLEE) blocked the development of experimental arthritis by inhibiting NLRP3 activation and reducing M1 type macrophage polarization.". Journal of ethnopharmacology. https://doi.org/10.1016/j.jep.2024.118377
  27. Williams ES, Ryder VE. (2023). "Spaceflight Maximum Allowable Concentrations for Ethyl Acetate.". Aerospace medicine and human performance. https://doi.org/10.3357/AMHP.6057.2023
  28. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  29. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  30. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  31. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  32. 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.
  33. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  34. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  35. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
  36. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  37. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  38. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  39. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/141-78-6?status=active&limit=10

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-11. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-05. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-11r19. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614-95r00. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Specification for Ethyl Acetate (All Grades).". https://doi.org/10.1520/d4614. 链接 [访问日期: 2026-09-23] CC0 (metadata)
数据来自PubChem来源： PubChem (NIH) · ChEMBL
📤 将此分子嵌入您的网站

有博客、论坛或科学网站吗？ 将交互式3D分子嵌入到您的网站上——每位读者都能看到它，下方还有指向我们商店的链接，他们可以在那里购买试剂。

🔗 HTML iframe代码 （最简单——随处可用）

复制并粘贴到您网站的HTML编辑器中：

根据您的布局调整 width 和 height。

⚙ WordPress Shortcode （适用于其他使用MOL-GOD的商店）

🌐 直接链接 （用于电子邮件、聊天、LinkedIn、Twitter）

LinkedIn Twitter/X Facebook
QR code CAS 141-78-6

📱 QR code （用于印刷在传单/标签/目录上）

将其放置在产品目录、瓶标或传单上。客户扫描后，即可在手机上看到3D分子，并附有指向您商店的链接。

⬇ 下载PNG

🖼 Open Graph image （用于社交媒体元标签）

分享链接时，Facebook/LinkedIn/Discord会自动获取图像预览：

Preview
📋 许可证： 嵌入内容保留反向链接至 Eapearl Chemical （必需——商店是数据来源）。 化学数据来源于 PubChem (CC0 — 公共领域). 嵌入内容免费用于教育、商业和业余用途。
📚 参考文献（综合书目，芝加哥作者-日期格式） 121 条目

以上折叠面板中针对CAS号141-78-6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. n.d. NIST Chemistry WebBook: CAS 141-78-6. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=141-78-6.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 141-78-6. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 141-78-6. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=141-78-6.

📐 标准/指南

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

📖 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.

📄 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. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
  10. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  11. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  12. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  13. 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.
  14. 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.
  15. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  16. 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.
  17. 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.
  18. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  19. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
  20. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." https://doi.org/10.1016/0009-2509(56)80003-1.
  21. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  22. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  23. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
  24. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
  25. Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
  26. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
  27. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  28. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
  29. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
  30. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
  31. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
  32. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
  33. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." https://doi.org/10.1093/chromsci/47.8.645.
  34. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
  35. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. https://database.ich.org/sites/default/files/ICH_Q2-R2_Document_Step4_Guideline_2023_1101.pdf.
  36. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." https://doi.org/10.1021/ac00255a033.
  37. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183.
  38. Dolan, John W.. 2003. "Peak tailing and resolution." https://www.chromatographyonline.com/view/peak-tailing-and-resolution.
  39. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
  40. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH.
  41. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." https://doi.org/10.1016/j.jchromb.2008.10.052.
  42. United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
  43. European Pharmacopoeia Commission. 2024. "2.2.46 Chromatographic Separation Techniques." In European Pharmacopoeia, 11th ed. Strasbourg: Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
  44. International Council for Harmonisation (ICH). 2022. "ICH Q2(R2): Validation of Analytical Procedures." International Council for Harmonisation. https://database.ich.org/sites/default/files/ICH_Q2%28R2%29_Guideline_2022_1130.pdf.
  45. International Council for Harmonisation (ICH). 1996. "ICH Q3A: Impurities in New Drug Substances." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
  46. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
  47. Kolthoff, Izaak Maurits, and Philip J. Elving, eds. 1978. Treatise on Analytical Chemistry, Part I: Theory and Practice. 2nd ed. New York: Wiley-Interscience.
  48. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2018. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning.
  49. Christian, Gary D., Purnendu K. Dasgupta, and Kevin A. Schug. 2014. Analytical Chemistry. 7th ed. Hoboken, NJ: Wiley.
  50. EURACHEM/CITAC. 2012. "Quantifying Uncertainty in Analytical Measurement." 3rd ed. EURACHEM/CITAC Guide CG 4. https://www.eurachem.org/images/stories/Guides/pdf/QUAM2012_P1.pdf.
  51. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." John Wiley & Sons. https://doi.org/10.1002/9780470508183.
  52. Dolan, John W.. 2003. "How much resolution is enough?." https://www.chromatographyonline.com/view/how-much-resolution-enough.
  53. USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
  54. US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. https://www.fda.gov/media/74954/download.
  55. 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.
  56. European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-bioanalytical-method-validation_en.pdf.
  57. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. https://doi.org/10.1002/9780470087954.
  58. AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. https://www.aoac.org/wp-content/uploads/2019/08/app_f.pdf.
  59. International Organization for Standardization. 1994. "ISO 5725-2:1994 Accuracy (Trueness and Precision) of Measurement Methods and Results — Part 2: Basic Method for the Determination of Repeatability and Reproducibility of a Standard Measurement Method." Geneva: ISO. https://www.iso.org/standard/11834.html.
  60. Heckert, N. A., and J. J. Filliben. 2003. "NIST/SEMATECH e-Handbook of Statistical Methods." NIST Handbook 151. Gaithersburg, MD: National Institute of Standards and Technology. https://www.itl.nist.gov/div898/handbook/.
  61. Grubbs, Frank E. 1950. "Sample Criteria for Testing Outlying Observations." Annals of Mathematical Statistics 21 (1): 27–58.
  62. Dixon, Wilfrid J. 1950. "Analysis of Extreme Values." Annals of Mathematical Statistics 21 (4): 488–506.
  63. Snedecor, George W., and William G. Cochran. 1989. Statistical Methods. 8th ed. Ames, IA: Iowa State University Press.
  64. Student [William Sealy Gosset]. 1908. "The Probable Error of a Mean." Biometrika 6 (1): 1–25.
  65. International Organization for Standardization. 2005. "ISO 3534-1:2006 Statistics — Vocabulary and Symbols — Part 1: General Statistical Terms and Terms Used in Probability." Geneva: ISO. https://www.iso.org/standard/40145.html.
  66. Thompson, Michael, Stephen L. R. Ellison, and Roger Wood. 2002. "Harmonized Guidelines for Single-Laboratory Validation of Methods of Analysis." Pure and Applied Chemistry 74 (5): 835–855.
  67. United Nations Economic Commission for Europe. 2024. European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR), Applicable as from 1 January 2025 (ECE/TRANS/352). Geneva: UNECE. https://unece.org/transport/dangerous-goods/adr-2025-edition.
  68. International Air Transport Association. 2026. Dangerous Goods Regulations (DGR). 67th ed. Montreal: IATA. https://www.iata.org/en/programs/cargo/dgr/.
  69. International Maritime Organization. 2024. International Maritime Dangerous Goods (IMDG) Code, 2024 Edition (Amendment 42-24). London: IMO. https://www.imo.org/en/OurWork/Safety/Pages/DangerousGoods-default.aspx.
  70. United Nations. 2025. Recommendations on the Transport of Dangerous Goods: Model Regulations (Orange Book). 24th revised ed. ST/SG/AC.10/1/Rev.24. New York and Geneva: United Nations. https://unece.org/transport/dangerous-goods/un-model-regulations.
  71. International Civil Aviation Organization. 2025. Technical Instructions for the Safe Transport of Dangerous Goods by Air (Doc 9284). 2025–2026 ed. Montreal: ICAO. https://www.icao.int/safety/DangerousGoods/Pages/technical-instructions.aspx.
  72. International Conference on Harmonisation (ICH). 2005. "Validation of Analytical Procedures: Text and Methodology Q2(R1)." ICH Expert Working Group. https://database.ich.org/sites/default/files/Q2%28R1%29%20Guideline.pdf.
  73. United States Pharmacopeia (USP) Convention. 2024. "USP General Chapter <621> Chromatography." USP. https://www.usp.org/sites/default/files/usp/document/harmonization/gen-chapter/g05_pf_30_4_2004.pdf.
  74. European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA Committee for Medicinal Products for Human Use. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-bioanalytical-method-validation_en.pdf.
  75. 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. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32014D0955.
  76. Ministry of Climate and Environment of the Republic of Poland. 2020. "Regulation of the Minister of Climate of 2 January 2020 on the waste catalogue." Journal of Laws of the Republic of Poland 2020 item 10. https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20200000010.
  77. Główny Inspektorat Ochrony Środowiska (GIOŚ) [Chief Inspectorate of Environmental Protection]. 2024. "Baza Danych O Odpadach (BDO) — Waste disposal company registration system." Ministry of Climate and Environment. https://bdo.mos.gov.pl/.
  78. Poland — Sejm RP. 2012. "Act of 14 December 2012 on waste." Dz.U. 2013 item 21 (as amended). https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20130000021.
  79. Furr, A. Keith, ed.. 2000. "CRC Handbook of Laboratory Safety." CRC Press.
  80. Pohanish, Richard P.. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." Elsevier.
  81. Lewis, Richard J.. 2012. "Sax's Dangerous Properties of Industrial Materials." Wiley.
  82. NIOSH. 2024. "Pocket Guide to Chemical Hazards." U.S. Department of Health and Human Services. https://www.cdc.gov/niosh/npg/.
  83. OSHA. 2024. "Occupational Chemical Database — Hazardous Waste Operations (HAZWOPER)." Occupational Safety and Health Administration. https://www.osha.gov/chemicaldata.
  84. European Parliament and Council. 2008. "Directive 2008/98/EC on waste (Waste Framework Directive)." Official Journal of the European Union L 312/3. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008L0098.
  85. 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. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008R1272.
  86. United Nations Economic Commission for Europe (UNECE). 2023. "European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." UNECE. https://unece.org/transport/standards/transport/dangerous-goods/adr-2025.
  87. IPCS INCHEM. 2024. "International Programme on Chemical Safety — Waste Management Guidelines." WHO/UNEP/ILO. https://www.inchem.org/.
  88. European Parliament and Council. 2006. "Regulation (EC) No 1013/2006 on Shipments of Waste." Official Journal of the European Union L 190: 1–98. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32006R1013.
  89. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. https://database.ich.org/sites/default/files/Q7%20Guideline.pdf.
  90. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. https://www.iso.org/standard/66912.html.
  91. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. https://www.who.int/publications/m/item/trs957-annex3.
  92. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  93. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
  94. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. https://database.ich.org/sites/default/files/Q6A%20Guideline.pdf.
  95. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. https://database.ich.org/sites/default/files/Q10%20Guideline.pdf.
  96. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. https://www.ecfr.gov/current/title-21/chapter-I/subchapter-C/part-211.
  97. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-process-validation-finished-products-information-data-be-provided-regulatory-submissions-revision-1_en.pdf.
  98. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. https://www.uspnf.com/.
  99. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
  100. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. https://picscheme.org/en/publications.
  101. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. https://ipecamericas.org/sites/default/files/IPECPQGGMPGuide2017.pdf.
📥 下载BibTeX📥 下载RIS导入到Zotero/Mendeley/EndNote/Papers。
—