什么是N-Heptane？

N-Heptane (CAS 142-82-5)是一种化学式为 C7H16 的化合物，摩尔质量为 100.20 g/mol。化学数据来自 PubChem（美国国立卫生研究院 NIH）。

N-Heptane 的 CAS 编号是什么？

N-Heptane 的 CAS 编号（Chemical Abstracts Service）是 142-82-5。

N-Heptane 的化学式是什么？

N-Heptane 的化学式是 C7H16。 IUPAC 名称：heptane。

在哪里购买 N-Heptane（CAS 142-82-5）？

N-Heptane（CAS 142-82-5）可在商店 Eapearl Chemical 购买：https://epchems.online/products/n-heptane/。最新的价格和库存信息请见产品页面。

N-Heptane

n-Heptane

CAS 142-82-5 EC 205-563-8 C7H16 Precursor CLP Danger

📄 下载安全数据表（PDF）

MolGod_SDSCARD_1

REACH 2020/878

v1 · 21.09.2026

Specification

Product Name	n-Heptane
Other Names	n-Heptane
CAS No.	142-82-5
EINECS No.	205-563-8
MF	C7H16
Molecular weight	100.21
Purity	99.5%
Appearance	Colorless, transparent and highly volatile liquid
Density	0.684 g/cm³
Melting point	-90.5 °C
Boiling point	98.4 °C
Solubility	-4 °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

Danger

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

H225 Highly flammable liquid and vapour
H304 May be fatal if swallowed and enters airways
H336 May cause drowsiness or dizziness
H315 Causes skin irritation
H400 Very toxic to aquatic life
H410 Very toxic to aquatic life with long lasting effects

Precautionary statements (31)

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking
P233 Keep container tightly closed
P240 Ground and bond container and receiving equipment
P241 Use explosion-proof electrical/ventilating/lighting equipment
P242 Use non-sparking tools
P243 Take action to prevent static discharges
P261 Avoid breathing dust/fume/gas/mist/vapours/spray
P264 Wash thoroughly after handling
P271 Use only outdoors or in a well-ventilated area
P273 Avoid release to the environment
P280 Wear protective gloves/protective clothing/eye protection/face protection
P301+P316
P302+P352
P303+P361+P353
P304+P340
P319
P321 Specific treatment
P331 Do NOT induce vomiting
P332+P317
P362+P364
P370+P378
P391 Collect spillage
P403+P233
P403+P235
P405 Store locked up
P501 Dispose of contents/container to an approved waste collection point
P260 Do not breathe dust/fume/gas/mist/vapours/spray
P264+P265
P270 Do not eat, drink or smoke when using this product
P305+P351+P338
P337+P317

European Chemicals Agency. "heptane; n-heptane, Index No. 601-008-00-2." 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.

Packaging and shipping

Drum180 kg

IBC Drum1127 kg

ISO tank (20ft)24–26 m³

ISO tank (40ft)48–50 m³

A full-range supplier of high-purity environmentally friendly solvents for n-heptane. We provide solutions for various applications such as rubber extraction, polymer synthesis, electronic cleaning, paint dilution, and chromatographic analysis. Our products have high purity, low toxicity, and are available in a stable supply.
N-heptane (also known as normal heptane) is a colorless, transparent, volatile liquid with a slight gasoline-like odor. Its molecular formula is C₇H₁₆ and its molecular weight is 100.21. It is a typical representative of straight-chain saturated aliphatic hydrocarbons (alkanes). As a low-polarity, low-toxicity, and highly soluble environmental-friendly solvent, n-heptane is widely used in industrial solvents, extraction, fuel standard testing, electronic cleaning, and organic synthesis. Its low aromatic content and moderate volatility make it an ideal alternative to traditional aromatic solvents such as benzene and toluene.

N-heptane (normal heptane) is used in rubber extraction, polymer synthesis, electronic cleaning, paint dilution, chromatographic analysis, etc. It has high purity and low toxicity.

Product Description

Anhui Eapearl Chemical Co., Ltd., as a professional chemical supplier in China, strictly adheres to all national laws and regulations regarding the management of hazardous chemicals. We are committed to providing our customers with high-quality, stable and reliable n-heptane (straight-chain alkane) products. We emphasize its core value as a high-purity, low-aromatic, low-toxic and environmentally friendly straight-chain alkane solvent and standard substance. At the same time, safety, compliance and efficiency are placed at the top of our operational priorities.

Product Introduction

N-heptane (also known as normal heptane) is a colorless, transparent, volatile liquid with a slight gasoline-like odor. Its molecular formula is C₇H₁₆ and its molecular weight is 100.21. It is a typical representative of straight-chain saturated aliphatic hydrocarbons (alkanes). As a low-polarity, low-toxicity, and highly soluble environmental-friendly solvent, n-heptane is widely used in industrial solvents, extraction, fuel standard testing, electronic cleaning, and organic synthesis. Its low aromatic content and moderate volatility make it an ideal alternative to traditional aromatic solvents such as benzene and toluene.

The core value of n-heptane lies in its high purity, low toxicity, low aromatic content, good solubility, and moderate volatility, which makes it a key raw material in multiple industrial fields.

Industrial solvents (the largest application field):

Paints, inks and adhesives: As an excellent diluent and solvent, it can effectively dissolve various resins and pigments, adjust the viscosity of products, improve the workability and leveling, and is regarded as an environmentally friendly solvent due to its low toxicity.

Rubber industry: Used for the dissolution of quick-drying rubber adhesives, it is an important solvent in rubber processing.

Extraction and cleaning:

Oil and spice extraction: Utilizing its good solubility for non-polar substances, it is used for the extraction of active ingredients from animal and plant oils and natural spices.

Precision instruments and electronic cleaning: High-purity n-heptane can be used for the cleaning of industrial equipment and electronic components, removing oil stains and residues, and is applied in semiconductor and liquid crystal panel manufacturing.

Fuel standard testing (reference substance):

Octane number determination: As the benchmark fuel for the determination of gasoline anti-knock performance, its octane number is defined as 0 and is the core reference substance for evaluating gasoline quality.

Organic synthesis and pharmaceutical intermediates:

Reaction solvents and raw materials: As an inert solvent or reaction medium in organic synthesis reactions, it is also used for the synthesis of chemicals such as heptanol, heptaldehyde, heptanoic acid, and some drug intermediates.

Research and testing:

Chromatography analysis reference substance: In gas chromatography analysis, it serves as a standard reference substance. Biochemical and environmental protection testing: used for ozone measurement, triglyceride analysis, pesticide residue detection, as well as spectroscopy and fluorescence analysis, etc.

N-heptane (normal heptane) is used in rubber extraction, polymer synthesis, electronic cleaning, paint dilution, chromatographic analysis, etc. It has high purity and low toxicity.

Delivery&Payment method

N-heptane (normal heptane) is used in rubber extraction, polymer synthesis, electronic cleaning, paint dilution, chromatographic analysis, etc. It has high purity and low toxicity.

Frequently asked

In what packaging is n-Heptane shipped?

Standard formats are Drum (180 kg), IBC Drum (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 n-Heptane?

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 99.5%. Tighter specifications are confirmed against the production batch before shipment.

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N-Hexane

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🧬 3D分子可视化器

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 142-82-5MolGod_PROPHUB_MAIN

📊 物理化学性质

快速参考

化学式： C₇H₁₆

分子量： 100.2 g/mol

CAS号： 142-82-5

外观：无色液体

气味：类似汽油的气味

详细性质

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

属性	值	来源
闪点	-3.9 °C (USCG, 1999)	CAMEO Chemicals ↗
蒸气压	37.49 mmHg at 21.1 °C (USCG, 1999)^[1]	CAMEO Chemicals ↗
折射率（n_D）	Index of refraction = 1.3855 at 25 °C^[1]^[2]	Hazardous Substances Data Bank (HSDB) ↗

🔬 高级属性

化学标识符

SMILES: CCCCCCC

InChI: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N

数据来源： CAMEO Chemicals, Hazardous Substances Data Bank (HSDB)

最后更新：未确认

📚 科学参考文献（芝加哥作者-日期格式） (2 来源)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 蒸气压 · 折射率（nD）
NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ applies to: 折射率（nD）

属性	值	单位	条件	来源
熔点	-90.56 ^[1]^[2]	°C	1 atm	PubChem PUG-View (2026)
沸点	98.39 ^[1]^[2]	°C		PubChem PUG-View (2026)
水溶性	0.003 ^[1]	g/L	25°C	PubChem PUG-View (2026)
密度 (ρ)	0.68 ^[1]	g/cm³		PubChem PUG-View (2026)
logP (辛醇/水)	4.4 ^[1]	—		PubChem PUG-View (2026)

化学概述: HeptaneMolGod_OVERVIEW_1

分子式	C₇H₁₆^[1]
分子量	100.2 g/mol^[1]
熔点	-90.56 °C^[1]^[2]
沸点	98.39 °C^[1]^[2]
密度	0.68 g/cm³^[1]
LogP（亲脂性）	4.4^[1]
IUPAC名称	heptane^[1]
SMILES	`CCCCCCC`^[1]
InChIKey	`IMNFDUFMRHMDMM-UHFFFAOYSA-N`^[1]

同义词: HEPTANE · n-Heptane · 142-82-5 · Heptan · Heptyl hydride

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)

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
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 熔点 · 沸点

科学研究

[1]Europe PMC2026

A Novel Class of "Super-Strained" Spiro Heterocycles: Gateway to 1-Azaspiro[3.3]heptane Derivatives, and Biological Validation.

et al.. (2026). "A Novel Class of "Super-Strained" Spiro Heterocycles: Gateway to 1-Azaspiro[3.3]heptane Derivatives, and Biological Validation.". https://doi.org/10.1002/anie.3488479

[2]Europe PMC2026

Synthesis of 1,3-Disubstituted 3-Azabicyclo[3.2.0]heptane Libraries for Fragment-Based Drug Discovery.

et al.. (2026). "Synthesis of 1,3-Disubstituted 3-Azabicyclo[3.2.0]heptane Libraries for Fragment-Based Drug Discovery.". https://doi.org/10.1021/acs.orglett.6c02332

[3]Europe PMC2026

2,5-Diazabicyclo[2.2.1]heptane in medicinal chemistry: a treasure trove of therapeutic opportunities.

et al.. (2026). "2,5-Diazabicyclo[2.2.1]heptane in medicinal chemistry: a treasure trove of therapeutic opportunities.". https://doi.org/10.1039/d5md00992h

[4]Europe PMC2026

Effect of oxygenated ferrocene derivatives on soot formation and nanoparticle emissions in n-heptane diffusion flames.

et al.. (2026). "Effect of oxygenated ferrocene derivatives on soot formation and nanoparticle emissions in n-heptane diffusion flames.". https://doi.org/10.1039/d5ra09720g

[5]Europe PMC2026

High-Pressure Density Measurements and Modeling of Hydrocarbons: 1-Hexene, 2, 4-Dimethylhexane, 2,2,4-Trimethylpentane, and n-Heptane.

et al.. (2026). "High-Pressure Density Measurements and Modeling of Hydrocarbons: 1-Hexene, 2, 4-Dimethylhexane, 2,2,4-Trimethylpentane, and n-Heptane.". https://doi.org/10.1007/s10765-026-03823-6

[6]Europe PMC2026

Atmospheric Pressure Corona Discharge Ionization of n-Heptane (I): Formation of the Molecular Ion M+• and Dehydrogenated Ions [M…

et al.. (2026). "Atmospheric Pressure Corona Discharge Ionization of n-Heptane (I): Formation of the Molecular Ion M+• and Dehydrogenated Ions [M - 2H]+• and [M - nH]+ (n = 1, 3, 5).". https://doi.org

[7]Europe PMC2026

Three-Component Difluoroalkylative Alkynylation of [3.1.1]Propellane Enables Modular Bicyclo[3.1.1]heptane Synthesis.

et al.. (2026). "Three-Component Difluoroalkylative Alkynylation of [3.1.1]Propellane Enables Modular Bicyclo[3.1.1]heptane Synthesis.". https://doi.org/10.1021/acs.joc.6c01371

[8]Europe PMC2025

Selective P450BM3 Hydroxylation of the Spiro[3.3]heptane Core as a Route to Potential Drug Fragment Molecules.

et al.. (2025). "Selective P450BM3 Hydroxylation of the Spiro[3.3]heptane Core as a Route to Potential Drug Fragment Molecules.". https://doi.org/10.1021/acs.orglett.5c01265

📚 科学参考文献（芝加哥作者-日期格式） 18 refs · 4 baz

MOLECULE 按CAS号参考文献（实时来自13+数据库）

来源： db:Europe PMC (14) · db:pubmed (1) · db:arxiv (2) · db:crossref (1)

db:Europe PMC et al.. (2026). "A Novel Class of "Super-Strained" Spiro Heterocycles: Gateway to 1-Azaspiro[3.3]heptane Derivatives, and Biological Validation.". https://doi.org/10.1002/anie.3488479 →
db:Europe PMC et al.. (2026). "Synthesis of 1,3-Disubstituted 3-Azabicyclo[3.2.0]heptane Libraries for Fragment-Based Drug Discovery.". https://doi.org/10.1021/acs.orglett.6c02332 →
db:Europe PMC et al.. (2026). "2,5-Diazabicyclo[2.2.1]heptane in medicinal chemistry: a treasure trove of therapeutic opportunities.". https://doi.org/10.1039/d5md00992h →
db:Europe PMC et al.. (2026). "Effect of oxygenated ferrocene derivatives on soot formation and nanoparticle emissions in n-heptane diffusion flames.". https://doi.org/10.1039/d5ra09720g →
db:Europe PMC et al.. (2026). "High-Pressure Density Measurements and Modeling of Hydrocarbons: 1-Hexene, 2, 4-Dimethylhexane, 2,2,4-Trimethylpentane, and n-Heptane.". https://doi.org/10.1007/s10765-026-03823-6 →
db:Europe PMC et al.. (2026). "Atmospheric Pressure Corona Discharge Ionization of n-Heptane (I): Formation of the Molecular Ion M+• and Dehydrogenated Ions [M - 2H]+• and [M - nH]+ (n = 1, 3, 5).". https://doi.org/10.5702/massspectrometry.a0193 →
db:Europe PMC et al.. (2026). "Three-Component Difluoroalkylative Alkynylation of [3.1.1]Propellane Enables Modular Bicyclo[3.1.1]heptane Synthesis.". https://doi.org/10.1021/acs.joc.6c01371 →
db:Europe PMC et al.. (2025). "Selective P450BM3 Hydroxylation of the Spiro[3.3]heptane Core as a Route to Potential Drug Fragment Molecules.". https://doi.org/10.1021/acs.orglett.5c01265 →
db:Europe PMC et al.. (2025). "Development of Indolo-Bicyclo[3.1.1]Heptane as a Carbazole Isostere Through Radical Indolization of Bicyclo[1.1.0]Butanes.". https://doi.org/10.1002/anie.202513774 →
db:pubmed Dibchak D, Mykhailiuk PK. (2025). "3-Oxabicyclo[3.1.1]heptane as an Isostere of meta-Benzene.". Angewandte Chemie (International ed. in English). https://doi.org/10.1002/anie.202505519 →
db:Europe PMC et al.. (2025). "Understanding the Reactivity of N-Heptane Blended with Ethanol or Ethyl Acetate.". https://doi.org/10.1021/acsomega.4c10828 →
db:Europe PMC (2025). "Computational Access to 1,3,5,6,7-Pentanitro-3,6,7-Triazabicyclo-[3.1.1]-Heptane (UIX): A Powerful Potential Explosive with Zero Oxygen Balance.". https://doi.org/10.1002/asia.202500290 →
db:Europe PMC (2025). "Recent Advances in the Synthesis of Bicyclo[4.1.0]Heptane Scaffolds.". https://doi.org/10.1002/asia.202500824 →
db:Europe PMC (2025). "Field Ionization Mass Spectrometric and Quantum Chemical Analysis of Alkyl Fragment Ions Produced by Field Dissociation of n-Heptane, 2-Methyl Hexane, and 2-Methyl Heptane.". https://doi.org/10.1021/jasms.5c00127 →
db:Europe PMC et al.. (2025). "Novel oxabicyclo[2.2.1]heptane-3-one derivatives with NO inhibitory and cytotoxic activities, and xanthone derivatives from the endolichenic fungus Exophiala sp.". https://doi.org/10.1016/j.bioorg.2025.108843 →
db:arxiv Luis Felipe Sanz, Juan Antonio González, Fernando Hevia et al.. (2024). "Thermodynamics of mixtures containing amines. XVII. Excess molar enthalpy and volume measurements for benzylamine + heptane or + 1-alkanol mixtures at 298.15 K. Application of the DISQUAC and ERAS models". arXiv (2410.00799v1). https://doi.org/10.1016/j.fluid.2022.113460 →
db:arxiv Liang Ji, Kalyanasundaram Seshadri, Forman A. Williams. (2024). "Experimental and Computational Investigation of the Influence of Ethanol on Auto-ignition of n-Heptane in Non-Premixed Flows". arXiv (2406.08507v1).
db:crossref L. T. Carmichael, B. H. Sage. (1956). "Diffusion coefficients in hydrocarbon systems: n‐heptane in the gas phase of the ethane–n‐heptane and propane–n‐heptane systems". AIChE Journal. https://doi.org/10.1002/aic.690020227 →

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: 142-82-5
分子式: C7H16
摩尔质量: 100.20 g/mol
IUPAC名称 (EN): heptane
SMILES: CCCCCCC
InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N

📚 Literatura naukowa (20 产品)MolGod_LITSCI_1

🔓

Selective P450BM3 Hydroxylation of the Spiro[3.3]heptane Core as a Route to Potential Drug Fragment Molecules. 3 citations

et al. · (2025)

DOI ↗PubMed ↗PDF ↗

🔒

Development of Indolo-Bicyclo[3.1.1]Heptane as a Carbazole Isostere Through Radical Indolization of Bicyclo[1.1.0]Butanes. 4 citations

et al. · (2025)

DOI ↗PubMed ↗

🔓

3-Oxabicyclo[3.1.1]heptane as an Isostere of meta-Benzene. 11 citations

Dibchak D, Mykhailiuk PK · (2025) · Angewandte Chemie (International ed. in English)

DOI ↗PubMed ↗PDF ↗

🔓

A Novel Class of "Super-Strained" Spiro Heterocycles: Gateway to 1-Azaspiro[3.3]heptane Derivatives, and Biological Validation.

et al. · (2026)

DOI ↗PubMed ↗PDF ↗

🔓

Synthesis of 1,3-Disubstituted 3-Azabicyclo[3.2.0]heptane Libraries for Fragment-Based Drug Discovery.

et al. · (2026)

DOI ↗PubMed ↗PDF ↗

筛选：

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📈 出版时间线

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2014

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See all 20 articles →

📡 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: 98.4
Temp. topnienia: -90.6
Density: 0.684

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

🔍 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 Number	142-82-5	打开 →
PubChem CID	8900^[1]	打开 →
InChIKey	IMNFDUFMRHMDMM-UHFFFAOYSA-N^[1]	打开 →
InChI	InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3^[1]
SMILES	CCCCCCC^[1]
EC Number	205-563-8^[2]	打开 →
ChEMBL	CHEMBL134658^[3]	打开 →
HMDB	HMDB0031447	打开 →
ChemSpider	8560^[4]	打开 →
UNII (FDA)	456148SDMJ	打开 →
NSC Number (NCI)	62784	打开 →
WikiData QID	Q310957	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)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: PubChem CID · InChIKey · InChI · SMILES
ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ applies to: EC Number
ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ applies to: ChEMBL
ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ applies to: ChemSpider

扩展参考文献 (2)

★★★★☆ CANONICAL_PAPERS 💰 付费墙（可能） ✓ 已验证 Alostad LK; Palacio Lozano DC; Gannon B et al.. 2022. "Investigating the Influence of n-Heptane versus n-Nonane upon the Extraction of Asphaltenes." Energy & fuels : an American Chemical Society journal. 链接 [访问日期: 2026-11-07]
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. 链接 [访问日期: 2026-09-21]

📡 光谱学 — CAS 142-82-5MolGod_SPECHUB_MAIN

📊 光谱（NMR、IR、MS、UV-Vis） (1)

可用光谱类型： IR

红外光谱 (KBr, 4000-400 cm⁻¹)

440个数据点 · 来源： NIST WebBook · NIST ↗ · 📥 JCAMP-DX

🎓 谱图解析指南（供学生使用）

如何解读IR光谱

3200-3600 cm⁻¹ — O-H 伸缩 (宽峰 = 氢键)
2850-3000 cm⁻¹ — C-H 伸缩 (sp³)
1650-1750 cm⁻¹ — C=O 伸缩 (酮、醛、酯)
1400-1600 cm⁻¹ — 芳香环振动
1000-1300 cm⁻¹ — C-O 伸缩 (醚、醇)
无吸收=无官能团→与参考谱图比较

来源： LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 科学参考文献（芝加哥作者-日期格式） (7 来源)

National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗

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 142-82-5?

142-82-5 (CAS 142-82-5) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).

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What is the CAS number of 142-82-5?

The CAS number for 142-82-5 is 142-82-5. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.

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How should 142-82-5 be stored?

142-82-5 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。

📄 .SDF 📄 .MOL 📈 3D JSON 🌐 更多格式（PubChem）

来源：PubChem，美国国家医学图书馆（NIH）。 CID: 8900

🔄 浓度单位转换器实时 MolGod_UNITCONV_1

输入Heptane浓度（任意单位），其余将自动计算。

分子量： 100.20 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) ↔ molarity	c (mol/L) = (% × 10) / MW	±0.5% rel. when density ≈ 1.0 g/mL	IUPAC (2019)
millimolar ↔ molar	c (mol/L) = mM × 10⁻³	Exact	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)	c = n/V = (m/MW)/V	±0.1% (depends on MW precision)	IUPAC (2019)
parts per million (mg/L) ↔ molarity	c (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous	±1% (density-independent for dilute solutions)	IUPAC (2019)
mg/mL ↔ molarity	c (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 ↔ molarity	c (mol/L) = (g/L) / MW	±0.1% (depends on MW precision)	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarity	c (mol/L) = mmol/L × 10⁻³	Exact	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ Kelvin	T(K) = t(°C) + 273.15	±0.01 K (ITS-90 scale)	BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit	T(°F) = T(°C) × 9/5 + 32	±0.1 °F	Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity	c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL	±0.1% when ρ known to 3 decimals	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)

📚 参考文献（8个权威来源）

Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
→ Primary SI standard for US scientific usage
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
→ Canonical IUPAC guide for chemistry quantities/units
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
→ International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
→ General rules for physical quantities and units
ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
→ Concentration / molality / amount-of-substance conventions
Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
→ Avogadro, gas constant, molar volume (2019 SI revision)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
→ Definitions of mass fraction, molality, normality, ppm, activity
Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
→ Historical predecessor of IUPAC Green Book

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 142-82-5MolGod_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

GHS07 刺激性/有害

GHS08 健康危害

GHS09 环境危害

🚨 危险说明（H）

H225 — 高度易燃液体和蒸气
H304 — 吞咽并进入呼吸道可能致命
H336 — 可引起昏睡或眩晕
H315 — 造成皮肤刺激
H400 — 对水生生物毒性极大
H410 — 对水生生物毒性极大并具有长期持续影响

🛡 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：601-008-00-2。

参考文献（芝加哥格式）： European Chemicals Agency. "heptane; n-heptane, Index No. 601-008-00-2." 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： 142-82-5 · PubChem ↗

Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS，法规
United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

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）。

测量结果：

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

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 CHEMBL134658 ↗

扩展参考文献 (1)

★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. 链接 [访问日期: 2026-09-21]

🚚 运输分类（ADR / IATA / IMDG） UN 1206

UN编号

UN 1206

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

Heptane

分子式

C7H16

logP (XLogP3)

4.40

摩尔质量（g/mol）

100.20

极性

疏水性（非极性）

⚠️ HSP估算（文献/基团贡献法）。指示性数据——不能替代实验研究。

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..

溶剂	兼容性	Ra	GC-MS	HPLC	应用	参考文献
Water (H₂O)	0.003 g/L (pomiar)	45.2	✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	− 差	21.3	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	− 差	25.5	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	− 差	12.5	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	− 差	19.0	✗ Nie	B (RP) (RP)	HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis	Aguilar, M.I. ↗NIST ↗CRC ↗Snyder & Kirkland ↗Reichardt 2011 ↗GESTIS ↗
DMSO	− 差	20.3	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	~ 平均	10.3	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	− 差	10.5	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	~ 平均	8.2	✓ Tak	N/A (toxic) (N/A)	NMR (CDCl3)lipid extraction (Folch method)NP-TLC	IARC Monographs ↗NIST ↗IARC 73 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Hexane	+ 良好	0.8	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	+ 良好	5.9	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

来源： PubChem (NIH) · Hansen Solubility Database

📚 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)

NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
IAPWS — IAPWS Release on Static Dielectric Constant of Water
Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
GESTIS — GESTIS Substance Database — Water

Ethanol (EtOH)

NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
CRC — CRC Handbook — Ethanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
Smallwood — Handbook of Organic Solvent Properties — Ethanol
GESTIS — GESTIS Substance Database — Ethanol

Methanol (MeOH)

NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
CRC — CRC Handbook — Methanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
GESTIS — GESTIS Substance Database — Methanol

Acetone

NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
CRC — CRC Handbook — Acetone physical & thermodynamic constants
Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
Smallwood — Handbook of Organic Solvent Properties — Acetone
GESTIS — GESTIS Substance Database — Acetone

Acetonitrile (ACN)

NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
CRC — CRC Handbook — Acetonitrile constants
Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
GESTIS — GESTIS Substance Database — Acetonitrile

DMSO

NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
GESTIS — GESTIS Substance Database — DMSO

THF

NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
Smallwood — Handbook of Organic Solvent Properties — THF
GESTIS — GESTIS Substance Database — Tetrahydrofuran

DCM (CH₂Cl₂)

NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
GESTIS — GESTIS Substance Database — Dichloromethane

Chloroform (CHCl₃)

NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
GESTIS — GESTIS Substance Database — Chloroform

n-Hexane

NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
GESTIS — GESTIS Substance Database — n-Hexane

Toluene

NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
IARC 71 — IARC Monograph 71 — Toluene
Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
Smallwood — Handbook of Organic Solvent Properties — Toluene
GESTIS — GESTIS Substance Database — Toluene

溶解性理论（应用于相容性预测）：

Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP三元组（dD, dP, dH）+ Ra公式。
Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — 250+溶剂的完整表格数据集（ε、μ、供体数、受体数）。
PubChem Compound Database — CAS 142-82-5 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。

🌐 Hansen Solubility Sphere (3D)

越靠近分子（红色球体），溶剂越好。 · 高级：标签+网格+坐标轴+脉冲。

您的分子

Dobra (Ra < R₀)

Graniczna (Ra < 1,5×R₀)

Poor (Ra ≥ 1.5×R₀)

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..

📚 Data sources HSP + Ra

et al.. (2026). "A Novel Class of "Super-Strained" Spiro Heterocycles: Gateway to 1-Azaspiro[3.3]heptane Derivatives, and Biological Validation.". https://doi.org/10.1002/anie.3488479 [DOI ↗]
et al.. (2026). "Synthesis of 1,3-Disubstituted 3-Azabicyclo[3.2.0]heptane Libraries for Fragment-Based Drug Discovery.". https://doi.org/10.1021/acs.orglett.6c02332 [DOI ↗]
et al.. (2026). "2,5-Diazabicyclo[2.2.1]heptane in medicinal chemistry: a treasure trove of therapeutic opportunities.". https://doi.org/10.1039/d5md00992h [DOI ↗]
et al.. (2026). "Effect of oxygenated ferrocene derivatives on soot formation and nanoparticle emissions in n-heptane diffusion flames.". https://doi.org/10.1039/d5ra09720g [DOI ↗]
et al.. (2026). "High-Pressure Density Measurements and Modeling of Hydrocarbons: 1-Hexene, 2, 4-Dimethylhexane, 2,2,4-Trimethylpentane, and n-Heptane.". https://doi.org/10.1007/s10765-026-03823-6 [DOI ↗]
et al.. (2026). "Atmospheric Pressure Corona Discharge Ionization of n-Heptane (I): Formation of the Molecular Ion M+• and Dehydrogenated Ions [M - 2H]+• and [M - nH]+ (n = 1, 3, 5).". https://doi.org/10.5702/massspectrometry.a0193 [DOI ↗]
et al.. (2026). "Three-Component Difluoroalkylative Alkynylation of [3.1.1]Propellane Enables Modular Bicyclo[3.1.1]heptane Synthesis.". https://doi.org/10.1021/acs.joc.6c01371 [DOI ↗]
et al.. (2025). "Selective P450BM3 Hydroxylation of the Spiro[3.3]heptane Core as a Route to Potential Drug Fragment Molecules.". https://doi.org/10.1021/acs.orglett.5c01265 [DOI ↗]
Hansen Solubility Database — hansen-solubility.com
PubChem — pubchem.ncbi.nlm.nih.gov

方法：基团贡献法（GC）——当缺乏实验数据时，从logP快速估算δD/δP/δH。精度±2 MPa^½。如需更高精度→HSPiP软件。

Hansen Solubility Parameters:

δD: 15.3 MPa^0.5

δP: 0 MPa^0.5

δH: 0 MPa^0.5

⚗️ 检查反应兼容性 MolGod_RXNCOMP_1

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Heptane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

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

¹H NMR NMRShiftDB ↗ IR NIST WebBook ↗ MS MoNA ↗ UV-Vis SDBS Japan ↗ MS (NIST) NIST MS ↗ NMR (SDBS) SDBS NMR ↗ JP Monograph Farmacopea JP ↗ WHO INN WHO Model ↗ DOAJ Open Access ↗

📋 实验室方案生成器 MolGod_PROTOCOL_1

目标浓度

体积（mL）

姓名首字母

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

浓度

制备日期

姓名首字母

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 142-82-5MolGod_LITHUB_MAIN

⭐ 关键发现（科学文献） 20 出版物

🏆 CAS 142-82-5 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.

#1

3-Oxabicyclo[3.1.1]heptane as an Isostere of meta-Benzene.

Dibchak D, Mykhailiuk PK (2025) · Angewandte Chemie (International ed. in English)

重要性： 近期（2025） · open access

SCORE 9.49 机制 Citations: 11 Open Access DOI ↗ PubMed ↗
#2

Selective P450BM3 Hydroxylation of the Spiro[3.3]heptane Core as a Route to Potential Drug Fragment Molecules.

et al. (2025) · Organic Letters

重要性： 近期（2025） · open access

SCORE 8.06 机制 Citations: 3 Open Access DOI ↗ PubMed ↗
#3

Synthesis of 1,3-Disubstituted 3-Azabicyclo[3.2.0]heptane Libraries for Fragment-Based Drug Discovery.

et al. (2026) · Organic Letters

重要性： 近期（2026） · open access

SCORE 7.85 机制 Open Access DOI ↗ PubMed ↗
#4

A Novel Class of "Super-Strained" Spiro Heterocycles: Gateway to 1-Azaspiro[3.3]heptane Derivatives, and Biological Validation.

et al. (2026) · Angewandte Chemie International Edition

重要性： 近期（2026） · open access

SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
#5

Understanding the Reactivity of N-Heptane Blended with Ethanol or Ethyl Acetate.

et al. (2025) · ACS Omega

重要性： 近期（2025） · open access

SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
#6

2,5-Diazabicyclo[2.2.1]heptane in medicinal chemistry: a treasure trove of therapeutic opportunities.

et al. (2026) · RSC Medicinal Chemistry

重要性： 近期（2026） · open access

SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
#7

Computational Access to 1,3,5,6,7-Pentanitro-3,6,7-Triazabicyclo-[3.1.1]-Heptane (UIX): A Powerful Potential Explosive with Zero Oxygen Balance.

Sohan Lal; Haixiang Gao; Jean'ne M. Shreeve (2025) · Chemistry – An Asian Journal

重要性： 近期（2025） · open access

SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
#8

Effect of oxygenated ferrocene derivatives on soot formation and nanoparticle emissions in n-heptane diffusion flames.

et al. (2026) · RSC Advances

重要性： 近期（2026） · open access

SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
#9

High-Pressure Density Measurements and Modeling of Hydrocarbons: 1-Hexene, 2, 4-Dimethylhexane, 2,2,4-Trimethylpentane, and n-Heptane.

et al. (2026) · International Journal of Thermophysics

重要性： 近期（2026） · open access

SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
#10

Atmospheric Pressure Corona Discharge Ionization of n-Heptane (I): Formation of the Molecular Ion M+• and Dehydrogenated Ions [M - 2H]+• and [M - nH]+ (n = 1, 3, 5).

et al. (2026) · Mass Spectrometry

重要性： 近期（2026） · open access

SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
#11

Thermodynamics of mixtures containing amines. XVII. Excess molar enthalpy and volume measurements for benzylamine + heptane or + 1-alkanol mixtures at 298.15 K. Application of the DISQUAC and ERAS models

Luis Felipe Sanz, Juan Antonio González, Fernando Hevia et al. (2024) · arXiv (2410.00799v1)

重要性： 近期（2024） · open access

SCORE 6.25 机制 Open Access DOI ↗
#12

Experimental and Computational Investigation of the Influence of Ethanol on Auto-ignition of n-Heptane in Non-Premixed Flows

Liang Ji, Kalyanasundaram Seshadri, Forman A. Williams (2024) · arXiv (2406.08507v1)

重要性： 近期（2024） · open access

SCORE 6.25 机制 Open Access
#13

Development of Indolo-Bicyclo[3.1.1]Heptane as a Carbazole Isostere Through Radical Indolization of Bicyclo[1.1.0]Butanes.

et al. (2025) · Angewandte Chemie International Edition

重要性： 近期（2025）

SCORE 6.1 机制 Citations: 4 DOI ↗ PubMed ↗
#14

Three-Component Difluoroalkylative Alkynylation of [3.1.1]Propellane Enables Modular Bicyclo[3.1.1]heptane Synthesis.

et al. (2026) · The Journal of Organic Chemistry

重要性： 近期（2026）

SCORE 4.8 机制 DOI ↗ PubMed ↗
#15

Recent Advances in the Synthesis of Bicyclo[4.1.0]Heptane Scaffolds.

Jiguo Yang; Yue Wang; Er‐Qing Li (2025) · Chemistry – An Asian Journal

重要性： 近期（2025）

SCORE 4.8 机制 DOI ↗ PubMed ↗
#16

Field Ionization Mass Spectrometric and Quantum Chemical Analysis of Alkyl Fragment Ions Produced by Field Dissociation of n-Heptane, 2-Methyl Hexane, and 2-Methyl Heptane.

Mitsuo Takayama; Hirokazu Takanashi (2025) · Journal of the American Society for Mass Spectrometry

重要性： 近期（2025）

SCORE 4 机制 DOI ↗ PubMed ↗
#17

Novel oxabicyclo[2.2.1]heptane-3-one derivatives with NO inhibitory and cytotoxic activities, and xanthone derivatives from the endolichenic fungus Exophiala sp.

et al. (2025) · Bioorganic Chemistry

重要性： 近期（2025）

SCORE 4 机制 DOI ↗ PubMed ↗
#18

Auto-ignition characteristics and kinetic modeling study of PODE3/n-heptane blends

et al. (2025)

重要性： 近期（2025）

SCORE 4 机制
#19

Investigating the Influence of n-Heptane versus n-Nonane upon the Extraction of Asphaltenes.

Alostad LK; Palacio Lozano DC; Gannon B et al. (2022) · Energy & fuels : an American Chemical Society journal

重要性： 必引文献（经典）

SCORE 3.6 工业 MUST-CITE DOI ↗
#20

Diffusion coefficients in hydrocarbon systems: n‐heptane in the gas phase of the ethane–n‐heptane and propane–n‐heptane systems

L. T. Carmichael, B. H. Sage (1956) · AIChE Journal

重要性： 历史论文（1956）

SCORE 1.81 历史 Citations: 3 DOI ↗

Tag	TF	DF	IDF	Score
-heptane	12	6	2.099	25.183
ions	6	2	2.946	17.675
medicinal chemistry	4	3	2.658	14.886
ethanol	5	2	2.946	14.73
diffusion	5	2	2.946	14.73
field	5	2	2.946	14.73
derivatives	7	6	2.099	14.69
potential	6	5	2.253	13.517
bicyclo	5	3	2.658	13.291
ions produced	3	2	2.946	12.373

🔬 HPLC — 方法与参数 — CAS 142-82-5MolGod_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: 4.4 (PubChem XLogP3)
斜率: 40% → 95% B, 25 min
总分析时间: 38 min

t (min)	%A	%B	flow (mL/min)	备注
0	60	40	1	开始（平衡）
2	60	40	1	初始保持结束
27	5	95	1	LSS 梯度结束
32	5	95	1	色谱柱清洗
33	60	40	1	返回初始条件
38	60	40	1	再平衡

📚 科学参考文献（芝加哥作者-日期格式）

Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/142-82-5

📐 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 N	12,500
HETP（理论塔板高度，当前）	12.032 µm
最小 HETP	12 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）

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.
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).
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.
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.
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).
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.
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).
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.
Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/142-82-5

🧪 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）

Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
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
Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
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
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
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
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
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

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

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 142-82-5) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

12.2 min

Range: 8.54 – 15.86

confidence: medium

Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min

UV λ_max

210 nm

confidence: medium

No strong chromophore detected → 210 nm uniwersalne

Concentration

0.5 mg/mL

= 4.99 mM

confidence: high

Safe linear range detektora UV (nie przekroczy 1.5 AU)

Buffer pH

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.

1. 流动相选择溶剂、纯度、购物清单

化学家的真实问题

First gradient — what to do step by step

You click Method Editor and see 10 empty time/%B rows. Where to start? How many points to enter?

我们的解决方案

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

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

Consumption Calculator

样品数量：

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Shopping List

One-click add to cart

交互式计算器

样品数量：

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Deep Education

理解流动相化学

Why Acetonitrile vs Methanol?

Property	Acetonitrile (ACN)	Methanol (MeOH)
Viscosity (20°C)	0.37 cP	0.59 cP (+59%)
Back Pressure	~150 bar	~210 bar (+40%)
UV Cutoff	190 nm	205 nm
Elution Strength	Stronger	Weaker
Price (typical)	115 PLN/L	70 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.

Samples per quarter

Chemist hourly rate (PLN)

Column price (PLN)

1. Solwenty — ACN vs MeOH

—

	Nasza (ACN)	Alternatywa (MeOH)
Cena/L	115 PLN	70 PLN
Runtime/sample	23 min	32 min (+40%)
Back pressure	150 bar	210 bar
Solwent/sample	~130 mL	~180 mL
Koszt/sample	~5 PLN	~4.5 PLN
Czas/sample	23 min	32 min
Czas pracy chemika	—	—
Total/quarter	—	—

2. Kolumna — z guard vs bez

—

	Nasza (z guard)	Bez guard
Guard column	200 PLN / 100 inj	—
Main column lifetime	2000 inj	500 inj
Columns / quarter	—	—
Guards / quarter	—	—
Downtime wymiany (h)	—	—
Total/quarter	—	—

3. Method development — SOP vs scratch

—

	Nasza (SOP template)	Custom dev
Initial setup	1 h (use template)	40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)	8 h	24 h
Dokumentacja	2 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/sample	5 min	23 min
Samples/8h shift	—	—
Shifts potrzebnych	—	—
Koszt pracy	—	—
Savings	—	—

Total annual savings: —

常见问题

Can I use distilled water instead of HPLC grade? +

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

How much buffer to add to 1 L of water for 10 mM NH₄HCO₃? +

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 heptane (logP=4.4) — ACN czy MeOH? +

Dla logP=4.4 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=100.20, CAS 142-82-5) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

ACN vs MeOH — which to choose? +

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

2. 梯度优化 Timeline, slope, retention control

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 end	Duration	Slope (Δ%B/min)	Step

Slope & Dwell Volume Test

Flow rate (mL/min)

Gradient time (min)

%B start

%B end

—

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 k_w − 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

Jakie Rt przewidywane dla heptane na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla heptane (logP=4.4) → szacunkowe Rt=12.20 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Dlaczego linear gradient a nie step? +

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

Source: Snyder Seminar

How to set the starting %B in the gradient? +

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

3. 色谱柱选择 C18, particle size, dimensions

Column Choice Dilemma

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

Recommended Columns

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

Waters XBridge C18

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

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

Dla MW=100.20 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=100.20 (CAS 142-82-5) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

Co to guard column i czy warto? +

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 vs C8 — which one when? +

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

4. 检测设置 UV wavelength, bandwidth, response

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

Parameter	Value	Why
Wavelength	210 nm (primary) + 254 nm (aromatic)	Uniwersalne dla COOH/C=O
Bandwidth	4 nm	Balance of sensitivity vs selectivity
Response time	0.5 s	Zgodne z peak width ~5 s
Reference λ	360 nm, bw 100 nm	Kompensacja 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.

5. 方法验证 SST, precision, accuracy, robustness

Validation Reality Check

Lifetime management w GMP lab

Column after 1200 injections — peak shape degrades. When to replace it? How to document „column worthiness"?

USP <621> + ICH Q2(R1) Criteria

Parameter	Acceptance	Formula
Resolution (Rs)	≥ 2.0	2(t_R2 − t_R1) / (w₁ + w₂)
Tailing factor (Tf)	≤ 1.5	W_0.05 / (2·f)
Plates (N)	≥ 5000	16·(t_R / w)²
RSD (6 injections)	≤ 2.0%	σ / μ × 100%
Linearity (R²)	≥ 0.9990	80–120% 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 (R_s) &geq; 2.0
Tailing factor (T_f) &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

Spec limits for heptane — how to set them? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla heptane (CAS 142-82-5) 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

What if Rs=1.9 (fail)? +

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

Co to system suitability test (SST)? +

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

Source: USP Online

6. 样品制备 Dilution, filtration, storage

Prep Mistakes That Ruined The Run

First column connection — no leak

A C18 100×4.6 mm column straight out of the box. How to connect it without dismantling it and spilling ACN over the autosampler?

Sample Prep Protocol

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

7. 下载和资源 PDF method, SOP template, validation protocols

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。

48 godzin stracone na niewidoczne piki

Anna K., studentka 2. rok, PW 2024-11-15 Poziom 2/5

发生了什么：

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.

💡 Lekcja:

ALWAYS run a UV scan of an unknown compound BEFORE the method. 254 nm = aromatics only. 210 nm = universal. Time saved: 2 days of work.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5

发生了什么：

I ran the method exactly as written. Main peak Tf = 2.8 (should be <1.5). Integration impossible. I repeated it 6× — always tailing.

💡 Lekcja:

Causes: (1) buffer pH 8.2 instead of 7.0, (2) 2-month-old buffer (bacteria!), (3) C8 column instead of C18. Fix: fresh buffer pH 7.0 + switch to C18 → Tf 1.2, Rs 1.9→2.3.

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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 142-82-5). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.

🧪

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