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Diethyl carbonate, CAS 105-58-8 — chemical product label

Diethyl carbonate

DEC

CAS 105-58-8 EC 203-310-9 C5H10O3 Ester CLP Warning
MolGod_SDSCARD_1
REACH 2020/878
v1 · 23.09.2026

Specification

Product NameDiethyl carbonate
Other NamesDEC
CAS No.105-58-8
EINECS No.203-310-9
MFC5H10O3
Molecular weight118.13
Purity99.90%
AppearanceColorless transparent liquid
Density0.975g/mLat 20°C (lit.)
Boiling point-43°C (lit.)
Flashing point31 °C (closed cup)
Refractive index126-128 °C

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

Warning

Classification source — PubChem C&L (consensus filter, not harmonised)

No harmonised entry exists for this substance; the classification shown is the supplier consensus reported to ECHA and should be confirmed for your intended use.

  • H226 Flammable liquid and vapour
  • H315 Causes skin irritation
  • H319 Causes serious eye irritation
  • H335 May cause respiratory irritation
Precautionary statements (1)
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking

Packaging and shipping

Drum225 kg
IBC Drum1000kg/1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Diethyl carbonate
Diethyl carbonate
Diethyl carbonate

Diethyl Carbonate (DEC, CAS 105-58-8) is a high-purity, eco-friendly organic compound known as a “green solvent” with low toxicity and good biodegradability. It appears as a colorless transparent liquid with molecular formula C₅H₁₀O₃ and molecular weight 118.13, featuring a density of 0.975 g/mL at 20 °C, melting point -43 °C, boiling point 126-128 °C, and flash point 31 °C (closed cup).

As a key component in lithium-ion battery electrolytes, DEC enhances low-temperature performance and electrochemical stability when blended with other carbonates like EC and DMC. It also acts as an efficient alkylating and carbonylating agent in pharmaceutical and chemical synthesis, supporting the production of intermediates, polycarbonates, and fine chemicals while reducing reliance on toxic reagents. In coatings, inks, and cleaning formulations, DEC serves as a low-VOC solvent with excellent dissolving capacity, improving product safety and environmental compatibility.
Our DEC is offered in industrial, battery, and pharmaceutical grades, backed by a stable supply chain and full compliance documentation, meeting international quality standards for reliable performance across diverse industrial applications.

Diethyl Carbonate (DEC) Multi-functional Solution | Covers multiple industries such as battery electrolytes, solvents, and chemical synthesis | Customizable parameters, stable supply chain guaranteeDiethyl Carbonate (DEC) Multi-functional Solution | Covers multiple industries such as battery electrolytes, solvents, and chemical synthesis | Customizable parameters, stable supply chain guaranteeDiethyl Carbonate (DEC) Multi-functional Solution | Covers multiple industries such as battery electrolytes, solvents, and chemical synthesis | Customizable parameters, stable supply chain guarantee

Diethyl Carbonate (DEC) Multi-functional Solution | Covers multiple industries such as battery electrolytes, solvents, and chemical synthesis | Customizable parameters, stable supply chain guarantee

Product Description

Diethyl Carbonate (DEC, CAS 105-58-8) is a high-purity, eco-friendly organic compound classified as a “green solvent,” characterized by low toxicity, good biodegradability, and stable chemical properties.

 It appears as a colorless transparent liquid with a molecular formula of C₅H₁₀O₃ and a molecular weight of 118.13, with a density of 0.975 g/mL at 20 °C, a melting point of -43 °C, a boiling point of 126-128 °C, and a closed-cup flash point of 31 °C.

 Available in industrial, battery, and pharmaceutical grades, our DEC is produced under strict quality control, supported by a stable supply chain and complete compliance documents to meet international standards for diverse industrial applications.

As a key component in lithium-ion battery electrolytes, DEC is blended with other carbonates such as EC and DMC to enhance the battery’s low-temperature performance and electrochemical stability, extending cycle life and improving safety. 

It also acts as an efficient alkylating and carbonylating agent in pharmaceutical and chemical synthesis, used to produce intermediates, polycarbonates, and fine chemicals while reducing reliance on toxic reagents.

 In coatings, inks, and cleaning formulations, DEC serves as a low-VOC solvent with excellent dissolving power, effectively replacing harmful traditional solvents to boost product safety and environmental compatibility.

 For usage, it is handled under dry, well-ventilated conditions in battery manufacturing, employed under controlled temperature and pressure in chemical reactions, and applied directly or diluted in industrial cleaning processes.

Diethyl Carbonate (DEC) Multi-functional Solution | Covers multiple industries such as battery electrolytes, solvents, and chemical synthesis | Customizable parameters, stable supply chain guarantee

Diethyl Carbonate (DEC) Multi-functional Solution | Covers multiple industries such as battery electrolytes, solvents, and chemical synthesis | Customizable parameters, stable supply chain guarantee

Delivery&Payment method

Diethyl Carbonate (DEC) Multi-functional Solution | Covers multiple industries such as battery electrolytes, solvents, and chemical synthesis | Customizable parameters, stable supply chain guarantee

Frequently asked

In what packaging is Diethyl carbonate shipped?

Standard formats are Drum (225 kg), IBC Drum (1000kg/1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Diethyl carbonate?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99.90%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Diethyl carbonate

What diethyl carbonate is actually bought for

Several unrelated buyers order the same ester for different reasons. The duty, not the data sheet, decides which…

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Diethyl carbonate: routes, grades and where it fits

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🧬 3D分子可视化器
正在加载分子...
3D模型Diethyl Carbonate，CAS 105-58-8，分子式C5H10O3, 摩尔质量 118.13 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 105-58-8MolGod_PROPHUB_MAIN
📊 物理化学性质

快速参考

化学式： C5H10O3
分子量： 118.13 g/mol
CAS号： 105-58-8
🔬 高级属性

化学标识符

SMILES: CCOC(=O)OCC

最后更新： 2026-09-21

化学概述: Diethyl CarbonateMolGod_OVERVIEW_1
分子式C5H10O3[1]
分子量118.13 g/mol[1]
熔点-43 °C[1]
沸点126 °C[1][2]
密度0.98 g/cm³[1]
LogP（亲脂性）1.2[1]
IUPAC名称diethyl carbonate[1]
SMILESCCOC(=O)OCC[1]
InChIKeyOIFBSDVPJOWBCH-UHFFFAOYSA-N[1]

同义词: DIETHYL CARBONATE · 105-58-8 · Ethyl carbonate · Carbonic acid diethyl ester · Eufin

数据来源： PubChem (NLM/NIH)
最后更新： 2026-09-21

📚 科学参考文献（芝加哥作者-日期格式） (2 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 分子式 · 分子量 · 熔点 · 沸点 · 密度 · LogP（亲脂性） · IUPAC名称 · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 沸点

科学研究

[1]Europe PMC2026
Early Warning of Battery Thermal Runaway Enabled by Ag-Decorated SnO2 and Machine Learning: Diethyl Carbonate Recognition.
et al.. (2026). "Early Warning of Battery Thermal Runaway Enabled by Ag-Decorated SnO2 and Machine Learning: Diethyl Carbonate Recognition.". https://doi.org/10.1002/smtd.70764
查看完整研究 ↗
[2]Europe PMC2025
Comparative study of conventional and process intensification by reactive distillation designs for glycerol carbonate production from glycerol and…
et al.. (2025). "Comparative study of conventional and process intensification by reactive distillation designs for glycerol carbonate production from glycerol and diethyl carbonate.". https://doi.org
查看完整研究 ↗
[3]Doaj2025
Performance and emission evaluation of diesel engines using Karanja biodiesel blended with diethyl carbonate
Bhavin Mehta, Abhishek Swarnkar, Dattatraya Subhedar. (2025). "Performance and emission evaluation of diesel engines using Karanja biodiesel blended with diethyl carbonate". Results in Engineering. ht
查看完整研究 ↗
[4]Europe PMC2024
Product Yield Increasing More Than 20 Times Achieved by Reducing Water Poisoning for Direct Diethyl Carbonate Synthesis.
(2024). "Product Yield Increasing More Than 20 Times Achieved by Reducing Water Poisoning for Direct Diethyl Carbonate Synthesis.". https://doi.org/10.1021/acs.langmuir.3c03547
查看完整研究 ↗
[5]Europe PMC2024
Effect of Temperature and Alkali Solution to Activate Diethyl Carbonate for Improving Rheological Properties of Modified Hydroxyethyl Methyl…
et al.. (2024). "Effect of Temperature and Alkali Solution to Activate Diethyl Carbonate for Improving Rheological Properties of Modified Hydroxyethyl Methyl Cellulose.". https://doi.org/10.1021/acsom
查看完整研究 ↗
[6]Europe PMC2022
Sustainable Synthesis of Dimethyl- and Diethyl Carbonate from CO2 in Batch and Continuous Flow-Lessons from Thermodynamics and the…
(2022). "Sustainable Synthesis of Dimethyl- and Diethyl Carbonate from CO2 in Batch and Continuous Flow-Lessons from Thermodynamics and the Importance of Catalyst Stability.". https://doi.org/10.1021/
查看完整研究 ↗
[7]Europe PMC2021
Readily-fabricated supported MgO catalysts for efficient and green synthesis of diethyl carbonate from ethyl carbamate and ethanol.
et al.. (2021). "Readily-fabricated supported MgO catalysts for efficient and green synthesis of diethyl carbonate from ethyl carbamate and ethanol.". https://doi.org/10.1039/d1ra01386f
查看完整研究 ↗
[8]Europe PMC2021
Modified μ-QuEChERS coupled to diethyl carbonate-based liquid microextraction for PAHs determination in coffee, tea, and water prior to…
(2021). "Modified μ-QuEChERS coupled to diethyl carbonate-based liquid microextraction for PAHs determination in coffee, tea, and water prior to GC-MS analysis: An insight to reducing the impact of ca
查看完整研究 ↗
📚 科学参考文献（芝加哥作者-日期格式） 19 refs · 4 baz

MOLECULE 按CAS号参考文献（实时来自13+数据库）

来源： db:Europe PMC (16) · db:doaj (1) · db:pubmed (1) · db:crossref (1)

  1. db:Europe PMC et al.. (2026). "Early Warning of Battery Thermal Runaway Enabled by Ag-Decorated SnO2 and Machine Learning: Diethyl Carbonate Recognition.". https://doi.org/10.1002/smtd.70764 →
  2. db:Europe PMC et al.. (2025). "Comparative study of conventional and process intensification by reactive distillation designs for glycerol carbonate production from glycerol and diethyl carbonate.". https://doi.org/10.1038/s41598-025-85974-4 →
  3. db:doaj Bhavin Mehta, Abhishek Swarnkar, Dattatraya Subhedar. (2025). "Performance and emission evaluation of diesel engines using Karanja biodiesel blended with diethyl carbonate". Results in Engineering. https://doi.org/10.1016/j.rineng.2025.106548 →
  4. db:Europe PMC (2024). "Product Yield Increasing More Than 20 Times Achieved by Reducing Water Poisoning for Direct Diethyl Carbonate Synthesis.". https://doi.org/10.1021/acs.langmuir.3c03547 →
  5. db:Europe PMC et al.. (2024). "Effect of Temperature and Alkali Solution to Activate Diethyl Carbonate for Improving Rheological Properties of Modified Hydroxyethyl Methyl Cellulose.". https://doi.org/10.1021/acsomega.3c07451 →
  6. db:Europe PMC (2022). "Sustainable Synthesis of Dimethyl- and Diethyl Carbonate from CO2 in Batch and Continuous Flow-Lessons from Thermodynamics and the Importance of Catalyst Stability.". https://doi.org/10.1021/acssuschemeng.2c00291 →
  7. db:Europe PMC et al.. (2021). "Readily-fabricated supported MgO catalysts for efficient and green synthesis of diethyl carbonate from ethyl carbamate and ethanol.". https://doi.org/10.1039/d1ra01386f →
  8. db:Europe PMC (2021). "Modified μ-QuEChERS coupled to diethyl carbonate-based liquid microextraction for PAHs determination in coffee, tea, and water prior to GC-MS analysis: An insight to reducing the impact of caffeine on the GC-MS measurement.". https://doi.org/10.1016/j.jchromb.2021.122555 →
  9. db:pubmed Putro WS, Ikeda A, Shigeyasu S et al.. (2021). "Sustainable Catalytic Synthesis of Diethyl Carbonate.". ChemSusChem. https://doi.org/10.1002/cssc.202002471 →
  10. db:Europe PMC (2020). "Diethyl Carbonate Synthesis from CO2, Ethanol and Propylene Oxide in the presence of Dehydrating Agent of Ethylene over the novel catalysts of Supported Ni-Cu@Na3PW12O40 and Mixed Ni-Cu@Na3PW12O40". https://doi.org/10.20944/preprints202001.0046.v1 →
  11. db:Europe PMC et al.. (2019). "Environment-friendly synthesis of diethyl carbonate via ethyl carbamate alcoholysis over cerium oxide catalyst.". https://doi.org/10.1016/j.jenvman.2018.12.013 →
  12. db:Europe PMC et al.. (2018). "Acid-base sites synergistic catalysis over Mg-Zr-Al mixed metal oxide toward synthesis of diethyl carbonate.". https://doi.org/10.1039/c7ra13629c →
  13. db:Europe PMC et al.. (2018). "A New Route for Preparation of Hydrophobic Silica Nanoparticles Using a Mixture of Poly(dimethylsiloxane) and Diethyl Carbonate.". https://doi.org/10.3390/polym10020116 →
  14. db:Europe PMC (2018). "Interfacial Reactions Between Graphite and Diethyl Carbonate Solutions Containing Different Concentrations of Li.". https://doi.org/10.1166/jnn.2018.15479 →
  15. db:Europe PMC et al.. (2017). "Observation and Simulation of Transient Anion Oligomers (LiClO4)n- (n = 1-4) in Diethyl Carbonate LiClO4 Solutions.". https://doi.org/10.1021/acs.jpcb.7b04982 →
  16. db:Europe PMC et al.. (2015). "Understanding the azeotropic diethyl carbonate-water mixture by structural and energetic characterization of DEC(H2O)(n) heteroclusters.". https://doi.org/10.1007/s00894-015-2593-5 →
  17. db:Europe PMC et al.. (2014). "Phase Equilibria of Ternary and Quaternary Systems Containing Diethyl Carbonate with Water.". https://doi.org/10.1007/s10953-014-0209-9 →
  18. db:crossref Kikuko Hayamizu. (2012). "Temperature Dependence of Self-Diffusion Coefficients of Ions and Solvents in Ethylene Carbonate, Propylene Carbonate, and Diethyl Carbonate Single Solutions and Ethylene Carbonate + Diethyl Carbonate Binary Solutions of LiPF 6 Studied by NMR". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je3003089 →
  19. db:Europe PMC (2011). "Enzymatic synthesis of fatty acid ethyl esters by utilizing camellia oil soapstocks and diethyl carbonate.". https://doi.org/10.1016/j.biortech.2011.09.004 →
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
105-58-8
分子式
C5H10O3
摩尔质量
118.13 g/mol
IUPAC名称 (EN)
diethyl carbonate
SMILES
CCOC(=O)OCC
InChIKey
OIFBSDVPJOWBCH-UHFFFAOYSA-N
📚 Literatura naukowa (20 产品)MolGod_LITSCI_1
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📈 出版时间线
2010
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2012
2014
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📡 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
126.5
Density
0.975

Source: PubChem, NIST WebBook. Last updated: 2026-09-21

🔍 外部标识符MolGod_EXTID_1
12 / 16个ID系统75%
数据库标识符操作
CAS Registry Number105-58-8打开 →
PubChem CID7766[1]打开 →
InChIKeyOIFBSDVPJOWBCH-UHFFFAOYSA-N[1]打开 →
InChIInChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3[1]
SMILESCCOC(=O)OCC[1]
EC Number203-311-1[2]打开 →
ChEMBLCHEMBL1533495[3]打开 →
HMDBHMDB0059844打开 →
ChemSpider7478[4]打开 →
UNII (FDA)3UA92692HG打开 →
NSC Number (NCI)8849打开 →
WikiData QIDQ420616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 (6)

  1. ★★★★☆ CANONICAL_PAPERS 💰 付费墙（可能） ❓ 未验证 Putro WS; Ikeda A; Shigeyasu S et al.. 2021. "Sustainable Catalytic Synthesis of Diethyl Carbonate." ChemSusChem. 链接 [访问日期: 2026-09-23]
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Wibawa, Gede. 2018. "TEKANAN UAP (VAPOR PRESSURE) UNTUK CAMPURAN 2-BUTANOL + DIETHYL CARBONATE DAN TERT-BUTANOL + DIETHYL CARBONATE." JURNAL INTEGRASI PROSES 7 (2): 87. https://doi.org/10.36055/jip.v7i2.4488. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. 1968. "1532. All clear for diethyl carbonate." Food and Cosmetics Toxicology 6 (3): 409-410. https://doi.org/10.1016/s0015-6264(68)80020-3. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Phase Equilibrium Measurements and Thermodynamic Modeling of CO2 + Diethyl Carbonate and CO2 + Diethyl Carbonate + Ethanol Systems.". https://doi.org/10.1021/acs.jced.5c00428.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate and Dipropyl Carbonate.". https://doi.org/10.1021/acs.jced.7b00295.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Densities and Surface Tensions of Trimethylbenzene + Dimethyl Carbonate or + Diethyl Carbonate at 298.15 K and 313.15 K.". https://doi.org/10.1021/je060137q.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)
📡 光谱学 — CAS 105-58-8MolGod_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)
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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
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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 105-58-8?
105-58-8 (CAS 105-58-8) 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 105-58-8?
The CAS number for 105-58-8 is 105-58-8. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
有帮助吗？
How should 105-58-8 be stored?
105-58-8 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.
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➕ 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: 7766

🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入Diethyl Carbonate浓度（任意单位），其余将自动计算。

分子量： 118.13 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 105-58-8MolGod_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)。

⚠ 警告 (Warning)
GHS02 — 易燃
GHS02 易燃
GHS07 — 刺激性/有害
GHS07 刺激性/有害

🚨 危险说明（H）

  • H226 — 易燃液体和蒸气
  • H315 — 造成皮肤刺激
  • H319 — 造成严重眼刺激
  • H335 — 可引起呼吸道刺激

🛡 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。

⚠ 基于来源共识的分类（PubChem/供应商通知）——未与附件VI（CLP）中的统一分类进行验证。危害范围可能比官方分类更广；使用前请与供应商当前的安全数据表进行验证。

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： 105-58-8 · 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）
药物状态

Prekliniczny

I期
II期
III期
已批准

临床前——无人体研究数据。

ChEMBL CHEMBL1533495 ↗

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Wibawa, Gede. 2018. "TEKANAN UAP (VAPOR PRESSURE) UNTUK CAMPURAN 2-BUTANOL + DIETHYL CARBONATE DAN TERT-BUTANOL + DIETHYL CARBONATE." JURNAL INTEGRASI PROSES 7 (2): 87. https://doi.org/10.36055/jip.v7i2.4488. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. 1968. "1532. All clear for diethyl carbonate." Food and Cosmetics Toxicology 6 (3): 409-410. https://doi.org/10.1016/s0015-6264(68)80020-3. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Phase Equilibrium Measurements and Thermodynamic Modeling of CO2 + Diethyl Carbonate and CO2 + Diethyl Carbonate + Ethanol Systems.". https://doi.org/10.1021/acs.jced.5c00428.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate and Dipropyl Carbonate.". https://doi.org/10.1021/acs.jced.7b00295.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Densities and Surface Tensions of Trimethylbenzene + Dimethyl Carbonate or + Diethyl Carbonate at 298.15 K and 313.15 K.". https://doi.org/10.1021/je060137q.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)
🚚 运输分类（ADR / IATA / IMDG） UN 2366
UN编号
UN 2366
UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment. Sugerowana z klasyfikacji GHS — WYMAGA WERYFIKACJI.
来源: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR 公路运输

类别:
包装组:
运输名称:

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

📅 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
Diethyl Carbonate
分子式
C5H10O3
logP (XLogP3)
1.20
摩尔质量（g/mol）
118.13
极性
中等

⚠️ GC估算（Hoftyzer-Van Krevelen）。该CAS无文献HSP数据——精度±2 MPa½。请实验验证。

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)18.8 g/L (pomiar)—
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)——brak podstawy✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)——brak podstawy✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone——brak podstawy✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)——brak podstawy✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO——brak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF——brak podstawy✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)——brak podstawy✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)——brak podstawy✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane——brak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene——brak podstawy✓ 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 105-58-8 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 2 0
健康： 1/4
易燃性： 2/4
反应性： 0/4
根据NFPA 704 / 由H代码计算

检查Diethyl Carbonate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
Diethyl Carbonate• Ethyl carbonate / Eufin• IUPAC: diethyl carbonate• CAS: 105-58-8• EC: 203-311-1• 分子式: C5H10O3• 摩尔质量: 118.13 g/mol警告GHS危险说明：（供应商自我分类——不具约束力）H226 H315 H319 H335P210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)
正在加载ADMET预测…
🧪 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 105-58-8MolGod_LITHUB_MAIN
⭐ 关键发现（科学文献） 20 出版物
🏆 CAS 105-58-8 — 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. (2018) · RSC Advances
    重要性： Open access
    SCORE 10.82 机制 Citations: 17 Open Access DOI ↗ PubMed ↗
  2. #2
    Asmaa Kamal El-Deen; Kuniyoshi Shimizu (2021) · Journal of Chromatography B
    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 9.14 分析 Citations: 13 DOI ↗ PubMed ↗
  3. #3
    Matthew F. O’Neill; Meenakshisundaram Sankar; Ulrich Hintermair (2022) · ACS Sustainable Chemistry & Engineering
    重要性： Open access
    SCORE 8.98 机制 Citations: 5 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2025) · Scientific Reports
    重要性： 近期（2025） · open access
    SCORE 8.86 工业 Citations: 3 Open Access DOI ↗ PubMed ↗
  5. #5
    Kikuko Hayamizu (2012) · Journal of Chemical & Engineering Data
    重要性： 192 citations
    SCORE 8.26 分析 Citations: 192 DOI ↗
  6. #6
    et al. (2024) · ACS Omega
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  7. #7
    et al. (2018) · Polymers
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  9. #9
    et al. (2017) · The Journal of Physical Chemistry B
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  10. #10
    Putro WS; Ikeda A; Shigeyasu S et al. (2021) · ChemSusChem
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  11. #11
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  12. #12
    Bhavin Mehta, Abhishek Swarnkar, Dattatraya Subhedar (2025) · Results in Engineering
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  13. #13
    Meng Zhang (2020)
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  14. #14
    et al. (2019) · Journal of Environmental Management
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  16. #16
    et al. (2015) · Journal of Molecular Modeling
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  17. #17
    Yingying Wang; Xuejun Cao (2011) · Bioresource Technology
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    et al. (2014) · Journal of Solution Chemistry
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  19. #19
    Soon-Ki Jeong (2018) · Journal of Nanoscience and Nanotechnology
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  20. #20
    KNEVEL A; MILLER CE (1954) · Journal of the American Pharmaceutical Association. American Pharmaceutical Association
    重要性： 必引文献（经典） · 历史论文（1954）
    SCORE 2.25 历史 MUST-CITE DOI ↗
🔬 HPLC — 方法与参数 — CAS 105-58-8MolGod_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: 1.2 (PubChem XLogP3)
  • 斜率: 15% → 95% B, 15 min
  • 总分析时间: 28 min
t (min) %A %B flow (mL/min) 备注
0 85 15 1 开始（平衡）
2 85 15 1 初始保持结束
17 5 95 1 LSS 梯度结束
22 5 95 1 色谱柱清洗
23 85 15 1 返回初始条件
28 85 15 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/105-58-8

📐 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/105-58-8

🧪 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

Predicted parameters for this molecule (CAS 105-58-8) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
4.2 min
Range: 2.94 – 5.46
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
= 4.233 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

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.

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

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=118.13, CAS 105-58-8) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

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

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

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

Gradient Problem From The Lab

Impurity profiling per ICH Q3

You are developing a stability-indicating method. You have to detect impurities at the 0.05% level. System suitability: Rs ≥ 2.0, LOD 0.01%.

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 diethyl carbonate (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

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

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

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

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=118.13 (CAS 105-58-8) użyj standardowej kolumny C18 100 Å.

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

Detection Gotcha

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?

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

High-throughput screening 100+ samples/day

Lab QC — 100 samples a day. 23 min per sample = 38h (impossible). You need a fast method <5 min + column switcher.

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

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 diethyl carbonate (CAS 105-58-8) 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

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

Prep Mistakes That Ruined The Run

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.

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.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
发生了什么：

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

💡 Lekcja:

The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

Ask about this method

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🔄 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 105-58-8). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
1,2-Propylene Diacetate (PGDA)
Ta sama kategoria · Ta sama kategoria produktu
2-Butoxyethyl acetate
Ta sama kategoria · Ta sama kategoria produktu
Butyl acetate (BTAC)
Ta sama kategoria · Ta sama kategoria produktu
Butyl acrylate (BA)
Ta sama kategoria · Ta sama kategoria produktu
Butyl methacrylate (BMA)
Ta sama kategoria · Ta sama kategoria produktu
📄 分析证书（CoA） CAS 105-58-8 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. Wibawa, Gede. 2018. "TEKANAN UAP (VAPOR PRESSURE) UNTUK CAMPURAN 2-BUTANOL + DIETHYL CARBONATE DAN TERT-BUTANOL + DIETHYL CARBONATE." JURNAL INTEGRASI PROSES 7 (2): 87. https://doi.org/10.36055/jip.v7i2.4488.
  2. Anonymous. 1968. "1532. All clear for diethyl carbonate." Food and Cosmetics Toxicology 6 (3): 409-410. https://doi.org/10.1016/s0015-6264(68)80020-3.
  3. Anonymous. "Phase Equilibrium Measurements and Thermodynamic Modeling of CO2 + Diethyl Carbonate and CO2 + Diethyl Carbonate + Ethanol Systems.". https://doi.org/10.1021/acs.jced.5c00428.s001.
  4. Anonymous. "Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate and Dipropyl Carbonate.". https://doi.org/10.1021/acs.jced.7b00295.s001.
  5. Anonymous. "Densities and Surface Tensions of Trimethylbenzene + Dimethyl Carbonate or + Diethyl Carbonate at 298.15 K and 313.15 K.". https://doi.org/10.1021/je060137q.s001.
  6. et al.. (2026). "Early Warning of Battery Thermal Runaway Enabled by Ag-Decorated SnO2 and Machine Learning: Diethyl Carbonate Recognition.". https://doi.org/10.1002/smtd.70764
  7. et al.. (2025). "Comparative study of conventional and process intensification by reactive distillation designs for glycerol carbonate production from glycerol and diethyl carbonate.". https://doi.org/10.1038/s41598-025-85974-4
  8. Bhavin Mehta, Abhishek Swarnkar, Dattatraya Subhedar. (2025). "Performance and emission evaluation of diesel engines using Karanja biodiesel blended with diethyl carbonate". Results in Engineering. https://doi.org/10.1016/j.rineng.2025.106548
  9. (2024). "Product Yield Increasing More Than 20 Times Achieved by Reducing Water Poisoning for Direct Diethyl Carbonate Synthesis.". https://doi.org/10.1021/acs.langmuir.3c03547
  10. et al.. (2024). "Effect of Temperature and Alkali Solution to Activate Diethyl Carbonate for Improving Rheological Properties of Modified Hydroxyethyl Methyl Cellulose.". https://doi.org/10.1021/acsomega.3c07451
  11. (2022). "Sustainable Synthesis of Dimethyl- and Diethyl Carbonate from CO2 in Batch and Continuous Flow-Lessons from Thermodynamics and the Importance of Catalyst Stability.". https://doi.org/10.1021/acssuschemeng.2c00291
  12. et al.. (2021). "Readily-fabricated supported MgO catalysts for efficient and green synthesis of diethyl carbonate from ethyl carbamate and ethanol.". https://doi.org/10.1039/d1ra01386f
  13. (2021). "Modified μ-QuEChERS coupled to diethyl carbonate-based liquid microextraction for PAHs determination in coffee, tea, and water prior to GC-MS analysis: An insight to reducing the impact of caffeine on the GC-MS measurement.". https://doi.org/10.1016/j.jchromb.2021.122555
  14. Putro WS, Ikeda A, Shigeyasu S et al.. (2021). "Sustainable Catalytic Synthesis of Diethyl Carbonate.". ChemSusChem. https://doi.org/10.1002/cssc.202002471
  15. et al.. (2019). "Environment-friendly synthesis of diethyl carbonate via ethyl carbamate alcoholysis over cerium oxide catalyst.". https://doi.org/10.1016/j.jenvman.2018.12.013
  16. et al.. (2018). "Acid-base sites synergistic catalysis over Mg-Zr-Al mixed metal oxide toward synthesis of diethyl carbonate.". https://doi.org/10.1039/c7ra13629c
  17. et al.. (2018). "A New Route for Preparation of Hydrophobic Silica Nanoparticles Using a Mixture of Poly(dimethylsiloxane) and Diethyl Carbonate.". https://doi.org/10.3390/polym10020116
  18. (2018). "Interfacial Reactions Between Graphite and Diethyl Carbonate Solutions Containing Different Concentrations of Li.". https://doi.org/10.1166/jnn.2018.15479
  19. et al.. (2017). "Observation and Simulation of Transient Anion Oligomers (LiClO4)n- (n = 1-4) in Diethyl Carbonate LiClO4 Solutions.". https://doi.org/10.1021/acs.jpcb.7b04982
  20. et al.. (2015). "Understanding the azeotropic diethyl carbonate-water mixture by structural and energetic characterization of DEC(H2O)(n) heteroclusters.". https://doi.org/10.1007/s00894-015-2593-5
  21. et al.. (2014). "Phase Equilibria of Ternary and Quaternary Systems Containing Diethyl Carbonate with Water.". https://doi.org/10.1007/s10953-014-0209-9
  22. Kikuko Hayamizu. (2012). "Temperature Dependence of Self-Diffusion Coefficients of Ions and Solvents in Ethylene Carbonate, Propylene Carbonate, and Diethyl Carbonate Single Solutions and Ethylene Carbonate + Diethyl Carbonate Binary Solutions of LiPF 6 Studied by NMR". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je3003089
  23. (2011). "Enzymatic synthesis of fatty acid ethyl esters by utilizing camellia oil soapstocks and diethyl carbonate.". https://doi.org/10.1016/j.biortech.2011.09.004
  24. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  25. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  26. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  27. 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.
  28. 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.
  29. 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.
  30. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  31. 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.
  32. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  33. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  34. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  35. 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/105-58-8?status=active&limit=10

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Wibawa, Gede. 2018. "TEKANAN UAP (VAPOR PRESSURE) UNTUK CAMPURAN 2-BUTANOL + DIETHYL CARBONATE DAN TERT-BUTANOL + DIETHYL CARBONATE." JURNAL INTEGRASI PROSES 7 (2): 87. https://doi.org/10.36055/jip.v7i2.4488. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. 1968. "1532. All clear for diethyl carbonate." Food and Cosmetics Toxicology 6 (3): 409-410. https://doi.org/10.1016/s0015-6264(68)80020-3. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Phase Equilibrium Measurements and Thermodynamic Modeling of CO2 + Diethyl Carbonate and CO2 + Diethyl Carbonate + Ethanol Systems.". https://doi.org/10.1021/acs.jced.5c00428.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate and Dipropyl Carbonate.". https://doi.org/10.1021/acs.jced.7b00295.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Densities and Surface Tensions of Trimethylbenzene + Dimethyl Carbonate or + Diethyl Carbonate at 298.15 K and 313.15 K.". https://doi.org/10.1021/je060137q.s001. 链接 [访问日期: 2026-09-23] CC0 (metadata)
数据来自PubChem来源： PubChem (NIH) · ChEMBL
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QR code CAS 105-58-8

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📚 参考文献（综合书目，芝加哥作者-日期格式） 120 条目

以上折叠面板中针对CAS号105-58-8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. PubChem. n.d. PubChem Compound Summary: CAS 105-58-8. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine.
  2. NIST. n.d. NIST Chemistry WebBook: CAS 105-58-8. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=105-58-8.
  3. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 105-58-8. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  4. 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.

📐 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.
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