N-Heptane (CAS 142-82-5) is een chemische verbinding met de brutoformule C7H16 en een molmassa van 100.20 g/mol. Chemische gegevens van PubChem (National Institutes of Health, USA).

Wat is het CAS-nummer van N-Heptane?

Het CAS-nummer (Chemical Abstracts Service) van N-Heptane is 142-82-5.

Wat is de chemische formule van N-Heptane?

De brutoformule van N-Heptane is C7H16. IUPAC-naam: heptane.

Waar N-Heptane (CAS 142-82-5) kopen?

N-Heptane (CAS 142-82-5) is verkrijgbaar in de winkel Eapearl Chemical: https://epchems.online/products/n-heptane/. Actuele prijs- en beschikbaarheidsinformatie vindt u op de productpagina.

N-Heptane

n-Heptane

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

📄 Veiligheidsinformatieblad downloaden (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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🧬 3D-molecuulvisualisator

Gegevens overgenomen uit regelgevende registers en vakliteratuur, met vermelding van bron en editie. Zij vervangen niet het veiligheidsinformatieblad van de leverancier. Velden zonder vastgelegde bron zijn als zodanig gemarkeerd.

📊 Fysisch-chemische gegevens — CAS 142-82-5MolGod_PROPHUB_MAIN

📊 Fysisch-chemische eigenschappen

Snel overzicht

Formule: C₇H₁₆

MW: 100.2 g/mol

CAS: 142-82-5

🔬 Geavanceerde eigenschappen

Chemische identificatoren

SMILES: CCCCCCC

Laatst bijgewerkt: niet bevestigd

Eigenschap	Waarde	Eenheid	Conditions	Source
Smeltpunt	-90.56 ^[1]^[2]	°C	1 atm	PubChem PUG-View (2026)
Kookpunt	98.39 ^[1]^[2]	°C		PubChem PUG-View (2026)
Wateroplosbaarheid	0.003 ^[1]	g/L	25°C	PubChem PUG-View (2026)
Dichtheid (ρ)	0.68 ^[1]	g/cm³		PubChem PUG-View (2026)
logP (octanol/water)	4.4 ^[1]	—		PubChem PUG-View (2026)

Chemisch overzicht: HeptaneMolGod_OVERVIEW_1

Molecuulformule	C₇H₁₆^[1]
Molecuulmassa	100.2 g/mol^[1]
Smeltpunt	-90.56 °C^[1]^[2]
Kookpunt	98.39 °C^[1]^[2]
Dichtheid	0.68 g/cm³^[1]
LogP (lipofiliteit)	4.4^[1]
IUPAC-naam	heptane^[1]
SMILES	`CCCCCCC`^[1]
InChIKey	`IMNFDUFMRHMDMM-UHFFFAOYSA-N`^[1]

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

Gegevensbronnen: PubChem (NLM/NIH)
Laatst bijgewerkt: 2026-09-21

📚 Wetenschappelijke referenties (Chicago Author-Date) (2 bronnen)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecuulformule · Molecuulmassa · Smeltpunt · Kookpunt · Dichtheid · LogP (lipofiliteit) · IUPAC-naam · SMILES · InChIKey
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Smeltpunt · Kookpunt

WETENSCHAPPELIJK ONDERZOEK

[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

📚 Wetenschappelijke referenties (Chicago Author-Date) 18 refs · 4 baz

MOLECULE Bibliografie per CAS (live uit 13+ databases)

Bronnen: 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 →

Regelgevingsstatus van de stof

Deze stof is onderworpen aan reglementaire vereisten: beheer van gevaarlijke afvalstoffen (BDO-register). Details in de sectie "Regelgevingsstatus (REACH/ECHA/CLP)" en op de SDS. Regelgevingsinformatie — beperkt de aankoop in deze winkel niet.

🧮 StoichiometrierekenmachineMolGod_STOICH_1

🧪 Chemische gegevensMolGod_CHEMDATA_1

CAS-nummer: 142-82-5
Molecuulformule: C7H16
Molaire massa: 100.20 g/mol
IUPAC-naam (EN): heptane
SMILES: CCCCCCC
InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N

📚 Scientific literature (20 articles)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 ↗

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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: 98.4
Temp. topnienia: -90.6
Density: 0.684

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

🔍 Externe identificatorenMolGod_EXTID_1

12 van 16 ID-systemen75%

Database	Identificator	Acties
CAS Registry Number	142-82-5	Openen →
PubChem CID	8900^[1]	Openen →
InChIKey	IMNFDUFMRHMDMM-UHFFFAOYSA-N^[1]	Openen →
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]	Openen →
ChEMBL	CHEMBL134658^[3]	Openen →
HMDB	HMDB0031447	Openen →
ChemSpider	8560^[4]	Openen →
UNII (FDA)	456148SDMJ	Openen →
NSC Number (NCI)	62784	Openen →
WikiData QID	Q310957	Openen →

Bronnen: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Wetenschappelijke referenties (Chicago Author-Date) (4 bronnen)

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

Dalsza literatura

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

Bibliografie (uitgebreid) (3)

★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "n-Heptane, Chromatographic.". https://doi.org/10.31003/uspnf_r2579_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Chromatographic n-Heptane.". https://doi.org/10.31003/uspnf_xr2579_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)

📡 Spectroscopie — CAS 142-82-5MolGod_SPECHUB_MAIN

📊 Databases met spectroscopische spectra — inline-gegevens 9 bronnen MolGod_SPECDB_2

Spectra worden op aanvraag opgehaald uit 9 bronnen. Elk spectrum wordt opgeslagen in onze database — de volgende keer openen = geen enkele aanvraag naar de externe API. Download JCAMP-DX / CSV / PNG bij elk spectrum zonder te zoeken.

IR IR (Infrared) — NIST WebBook

Public domain (US Federal)

▶ Klik om het spectrum te laden

🔗 Bron

— punten

📚 NIST Chemistry WebBook, SRD 69

MS (NIST) Mass Spectrum (EI) — NIST WebBook

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▶ Klik om het spectrum te laden

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📚 NIST Standard Reference Database 1A

UV-Vis UV/Visible Absorption — NIST WebBook

Public domain (US Federal)

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📚 NIST Chemistry WebBook, SRD 69

¹H NMR NMR (¹H, ¹³C) — NMRShiftDB

CC-BY-SA 4.0

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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g

MS (MoNA) MoNA — MassBank of North America

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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777

IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)

Free for non-commercial

Referentiebron — geen openbare API. Openen in een externe database:

🔗 IR/NMR/MS (SDBS) →

📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)

JP Monograph Japanese Pharmacopoeia — Monographs

Reference only

Referentiebron — geen openbare API. Openen in een externe database:

🔗 JP Monograph →

📚 Japanese Pharmacopoeia 18th Edition (2021)

WHO INN WHO — International Nonproprietary Names

WHO Model Lists (free)

Referentiebron — geen openbare API. Openen in een externe database:

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📚 WHO INN Programme

DOAJ DOAJ — Directory of Open Access Journals

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📚 DOAJ — doaj.org

🔬 Interactieve spectra (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

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Structurele eigenschappenMolGod_STRUCT3D_1

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❓ Veelgestelde vragen (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).

Nuttig?

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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Structuurbestanden downloadenMolGod_STRDL_1

Moleculaire structuurbestanden uit de PubChem-database (NIH). Compatibel met programma's: Avogadro, PyMOL, Jmol, ChemDraw.

📄 .SDF 📄 .MOL 📈 3D JSON 🌐 Meer formaten (PubChem)

Bron: PubChem, National Library of Medicine (NIH). CID: 8900

🔄 Omrekenaar voor concentratie-eenheden LIVE MolGod_UNITCONV_1

Voer de concentratie Heptane in een willekeurige eenheid in — de rest wordt automatisch berekend.

MW: 100.20 g/mol · IUPAC Gold Book ↗

⚗️ Conversieformules + citaten (per formule)

Conversie	Formule	Nauwkeurigheid	Bron
% (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)

📚 Bibliografie (8 gezaghebbende bronnen)

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

Vergelijkbare moleculaire structurenMolGod_SIMSTR_1

Vergelijkbare structuren worden geladen...

🧪 Wizard voor het bereiden van oplossingen WIZARD MolGod_PREP_1

① Selecteer concentratie

② Doelvolume

③ Oplosmiddel

Berekeningen volgens: IUPAC Gold Book ↗, Merck ↗

Computationele chemieMolGod_COMPCHEM_1

Computationele gegevens worden geladen...

🛡️ Veiligheid — CAS 142-82-5MolGod_SAFEHUB_MAIN

Mededeling over gegevensbeperkingen. De veiligheidsinformatie op deze pagina is uitsluitend ter informatie en vervangt geen volledig veiligheidsinformatieblad (SDS). Raadpleeg vóór gebruik van het product het actuele veiligheidsinformatieblad van de fabrikant en de GHS/CLP-richtlijnen. De CLP-indeling geldt voor de zuivere bulkstof, niet voor commerciële formuleringen.

GHS/CLP-indeling — Verordening (EG) nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Gevaar (Danger)

GHS02 Ontvlambaar

GHS07 Irriterend / schadelijk

GHS08 Gezondheidsgevaar

GHS09 Milieugevaar

🚨 Gevarenaanduidingen (H)

H225 — Licht ontvlambare vloeistof en damp.
H304 — Kan dodelijk zijn als de stof bij inslikken in de luchtwegen terechtkomt.
H336 — Kan slaperigheid of duizeligheid veroorzaken.
H315 — Veroorzaakt huidirritatie.
H400 — Zeer giftig voor in het water levende organismen.
H410 — Zeer giftig voor in het water levende organismen, met langdurige gevolgen.

🛡 Voorzorgsmaatregelen (P)

P210 — Verwijderd houden van warmte, hete oppervlakken, vonken, open vuur en andere ontstekingsbronnen. Niet roken.

✓ Geharmoniseerde indeling overeenkomstig bijlage VI bij de CLP-verordening (EG) 1272/2008 (officiële, bindende indeling). Indexnummer: 601-008-00-2.

Referentie (Chicago): 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.

Vertalingen: CLP-verordening (EG) 1272/2008, Bijlage III en IV. Gegevens: PubChem/NLM.

📚 Geconsolideerde wetenschappelijke referenties — Chicago Author-Date 10 bronnen

Referenties verzameld uit alle tabbladen van de Safety Hub. CAS: 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, Regelgeving
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

Tabbladen met eigen referenties (Emergency, PPE, Storage, Waste) bevatten aanvullende bibliografische vermeldingen binnen hun respectieve secties.

📈 Analytische statistiek (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Plak een reeks herhaalde metingen (CSV of één getal per regel). De calculator berekent het gemiddelde, de standaardafwijking en 95% CI, en detecteert uitschieters (Grubbs + Dixon Q).

Meetresultaten:

Scheidingsteken: komma, spatie, tab, nieuwe regel. Minimaal 3 metingen.

📐 Statistische formules

x̄ = Σxᵢ / n — rekenkundig gemiddelde
s² = Σ(xᵢ - x̄)² / (n-1) — steekproefvariantie
s = √s² — standaardafwijking
RSD% = (s / x̄) × 100% — relatieve standaardafwijking
CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
G = |xᵢ - x̄| / s — Grubbs-test
Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Bron: ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Bufferrecept-calculator UNIEK

Kies een buffer uit de lijst van 20 populaire systemen → voer de streef-pH in → ontvang een exact recept met de af te wegen massa's.

Stap 1: Kies een buffersysteem

📜 Receptgeschiedenis (laatste 10)

Farmacologische status

Prekliniczny

Fase I

Fase II

Fase III

Goedgekeurd

Preklinisch — geen gegevens uit onderzoek bij mensen.

ChEMBL CHEMBL134658 ↗

Bibliografie (uitgebreid) (3)

★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "n-Heptane, Chromatographic.". https://doi.org/10.31003/uspnf_r2579_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Chromatographic n-Heptane.". https://doi.org/10.31003/uspnf_xr2579_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)

🚚 Transportclassificatie (ADR / IATA / IMDG) UN 1206

UN-nummer

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.

Bron: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Wegvervoer

Klasse:
Verpakkingsgroep:
Vervoersnaam:

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

📅 Project Planner — Lab Experiment Manager NIEUW

Plan uw volledige laboratoriumproject: voeg experimenten toe met reagentia, replicaten en duur. U ontvangt een Gantt-diagram, een boodschappenlijst (met links naar de winkel!), een budget met 10% marge en een GHS-risicomatrix.

🧪 Oplosbaarheid en compatibiliteit met oplosmiddelen MolGod_SOLUB_1

Molecuul

Heptane

Formule

C7H16

logP (XLogP3)

4.40

Massa (g/mol)

100.20

Polariteit

Hydrofoob (apolair)

⚠️ HSP-schatting (literatuur / group contribution). Indicatieve gegevens — vervangen geen experimenteel onderzoek.

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..

Oplosmiddel	Compat.	Ra	GC-MS	HPLC	Toepassingen	Referenties
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)	− Slecht	21.3	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	− Slecht	25.5	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	− Slecht	12.5	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	− Slecht	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	− Slecht	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	~ Gem.	10.3	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	− Slecht	10.5	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	~ Gem.	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	+ Goed	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	+ Goed	5.9	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

Bronnen: PubChem (NIH) · Hansen Solubility Database

📚 Wetenschappelijke referenties voor oplosmiddelen (Chicago Author-Date) — klik om uit te vouwen

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

Oplosbaarheidstheorie (toegepast bij de voorspelling van compatibiliteit):

Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP-triplet (dD, dP, dH) + Ra-formule.
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 — Volledige tabellarische set van 250+ oplosmiddelen (ε, μ, doniciteit, acceptorgetallen).
PubChem Compound Database — CAS 142-82-5 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Volledige bibliografie in het accordeon REFERENTIES (onderaan de pagina) — Chicago Manual of Style 17th ed., Author-Date.

🌐 Hansen Solubility Sphere (3D)

Hoe dichter bij het molecuul (rode bol), hoe beter het oplosmiddel. · Geavanceerd: labels + raster + assen + pulsatie.

Uw molecuul

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

Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. [DOI ↗]
Anonymous. "n-Heptane, Chromatographic.". https://doi.org/10.31003/uspnf_r2579_01_01. [DOI ↗]
Anonymous. "Chromatographic n-Heptane.". https://doi.org/10.31003/uspnf_xr2579_01_01. [DOI ↗]
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 ↗]
Hansen Solubility Database — hansen-solubility.com
PubChem — pubchem.ncbi.nlm.nih.gov

Methode: Group Contribution (GC) — snelle schatting van δD/δP/δH uit logP wanneer er geen experimentele gegevens zijn. Nauwkeurigheid ±2 MPa^½. Voor meer precisie → HSPiP-software.

Hansen Solubility Parameters:

δD: 15.3 MPa^0.5

δP: 0 MPa^0.5

δH: 0 MPa^0.5

⚗️ Controleer de reactiecompatibiliteit MolGod_RXNCOMP_1

Gezondheid: 1/4

Ontvlambaarheid: 3/4

Reactiviteit: 0/4

Volgens NFPA 704 / berekend uit H-codes

Controleer of Heptane compatibel is met een ander reagens

📦 Opslagcompatibiliteitsmatrix

	Zuren	Basen	Oxidatoren	Ontvlambaar	Giftig	Gazy
Zuren	✓	✗	✗	✗	⚠	✗
Basen	✗	✓	⚠	⚠	⚠	⚠
Oxidatoren	✗	⚠	✓	✗	⚠	✗
Ontvlambaar	✗	⚠	✗	✓	⚠	✗
Giftig	⚠	⚠	⚠	⚠	✓	⚠
Gazy	✗	⚠	✗	✗	⚠	✓

✓ Samen te bewaren · ⚠ Voorzichtig · ✗ NIET samen bewaren · OSHA Chemical Segregation ↗

Compatibiliteitsgegevens uit: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratoriumcalculators (8) MolGod_LABCALC_1

ppm → mg/L

Temperatuur C↔F↔K

Geverifieerde formules: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopische spectradatabases 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 ↗

📋 Generator van laboratoriumprotocollen MolGod_PROTOCOL_1

Doelconcentratie

Volume (mL)

Initialen

Protocol gegenereerd op basis van: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etikettengenerator (QR) MolGod_LABEL_1

Concentratie

Bereidingsdatum

Initialen

Deskryptory Lipinskiego (struktura)

Radardiagram van drug-likeness (Lipinski Ro5 / Veber). Groene zone = overeenstemming met de criteria.

Voorspellende gegevens — eigenschappen berekend in silico (SMILES/RDKit). Deze vervangen geen klinische studies. Niet gebruiken voor de beoordeling van geneesmiddelen zonder experimentele verificatie.

✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=100)✗ REOS (MW=100)✗ Lead-like Ro3 (LogP=4.4, RotB=4)

Eigenschap	Waarde	Beoordeling
Absorptie (GI)	hoog	✓
BBB-permeabiliteit	nee
Biobeschikbaarheid (Daina 2017)	55%
CYP450-profiel	CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-waarschuwingen	0	✓
Brenk-waarschuwingen	0	✓
pKa (pH 7.4)	—
hERG (cardiotox.)	✓ nee
P-gp-substraat	—
Ames-mutageniteit	✓ nee
DILI (hepatotox.)	—
LogS (wateroplosb.)	—

Bronnen (ADMET-methodologie)

Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
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.
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.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
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.
Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
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
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
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
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
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
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
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
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
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
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
et al.. (2025). "Understanding the Reactivity of N-Heptane Blended with Ethanol or Ethyl Acetate.". https://doi.org/10.1021/acsomega.4c10828
(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
(2025). "Recent Advances in the Synthesis of Bicyclo[4.1.0]Heptane Scaffolds.". https://doi.org/10.1002/asia.202500824
(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
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
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
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).
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
Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. [DOI ↗]
Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
Daniel Christopher Leander Sherk. 2023. "Chemistry of the Heptane Solution." Creative Media Partners, LLC. ↗
Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗

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📚 Overzicht van de wetenschappelijke literatuur — CAS 142-82-5MolGod_LITHUB_MAIN

⭐ Belangrijkste bevindingen (wetenschappelijke literatuur) 19 publicaties

🏆 CAS 142-82-5 — multi-criteria ranking (W12): 30% citaties · 20% recentheid · 20% onderwerp · 15% historisch · 15% open access.

#1

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

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

Waarom het belangrijk is: Recent (2025) · open access

SCORE 9.49 Mechanisme 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

Waarom het belangrijk is: Recent (2025) · open access

SCORE 8.06 Mechanisme 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

Waarom het belangrijk is: Recent (2026) · open access

SCORE 7.85 Mechanisme 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

Waarom het belangrijk is: Recent (2026) · open access

SCORE 7.05 Mechanisme Open Access DOI ↗ PubMed ↗
#5

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

et al. (2025) · ACS Omega

Waarom het belangrijk is: Recent (2025) · open access

SCORE 7.05 Mechanisme 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

Waarom het belangrijk is: Recent (2026) · open access

SCORE 7.05 Mechanisme 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

Waarom het belangrijk is: Recent (2025) · open access

SCORE 7.05 Mechanisme 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

Waarom het belangrijk is: Recent (2026) · open access

SCORE 6.25 Mechanisme 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

Waarom het belangrijk is: Recent (2026) · open access

SCORE 6.25 Mechanisme 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

Waarom het belangrijk is: Recent (2026) · open access

SCORE 6.25 Mechanisme 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)

Waarom het belangrijk is: Recent (2024) · open access

SCORE 6.25 Mechanisme 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)

Waarom het belangrijk is: Recent (2024) · open access

SCORE 6.25 Mechanisme 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

Waarom het belangrijk is: Recent (2025)

SCORE 6.1 Mechanisme 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

Waarom het belangrijk is: Recent (2026)

SCORE 4.8 Mechanisme 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

Waarom het belangrijk is: Recent (2025)

SCORE 4.8 Mechanisme 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

Waarom het belangrijk is: Recent (2025)

SCORE 4 Mechanisme 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

Waarom het belangrijk is: Recent (2025)

SCORE 4 Mechanisme DOI ↗ PubMed ↗
#18

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

et al. (2025)

Waarom het belangrijk is: Recent (2025)

SCORE 4 Mechanisme
#19

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

Waarom het belangrijk is: Historisch artikel (1956)

SCORE 1.81 Historisch 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 — methoden en parameters — CAS 142-82-5MolGod_HPLCHUB_MAIN

📈 HPLC-gradiënt — optimalisator (LSS) SJABLOON

Gradiënt gebaseerd op PubChem XLogP3 + LSS (Snyder et al. 2010, hfdst. 9).

Kolom: C18
Buffer: phosphate
Debiet: 1 mL/min
logP: 4.4 (PubChem XLogP3)
Ramp: 40% → 95% B, 25 min
Totale analysetijd: 38 min

t (min)	%A	%B	flow (mL/min)	Opmerking
0	60	40	1	start (evenwicht)
2	60	40	1	einde van de initiële hold
27	5	95	1	einde van de LSS-ramp
32	5	95	1	kolomspoeling
33	60	40	1	terug naar init
38	60	40	1	her-equilibratie

📚 Wetenschappelijke referenties (Chicago Author-Date)

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

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

📐 Kolomafmetingen — van Deemter-calculator N=12,466

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

Afmetingen	150 × 4.6 mm, 5 µm
Theoretische schotels (N)	12,466
N bij u_opt	12,500
HETP (huidig)	12.032 µm
Min. HETP	12 µm
Lineaire snelheid (u)	0.1003 cm/s
u_opt (van Deemter)	0.12 cm/s
Tegendruk (ΔP)	42.1 bar
Analysetijd (dood volume)	2.49 min

📚 Wetenschappelijke referenties (Chicago Author-Date)

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

🧪 Mobiele fase — compatibiliteitsmatrix MISCIBLE

Component	Naam	UV-cutoff (nm)	P'	Detectoren
Oplosm.	Acetonitrile (MeCN)	190	5.8	UV, MS, ELSD, RID, FLD
Oplosm.	Water	190	10.2	UV, MS, ELSD, RID, FLD
Buffer	Phosphate (KH2PO4 / K2HPO4)	195	pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5	MS ✗

Detector: UV — compatibel met beide oplosmiddelen.

📚 Wetenschappelijke referenties (Chicago Author-Date)

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=...

Volledige HPLC-methodegids Peer-reviewed

Molecuulspecifieke scenario's, probleemoplossing en literatuurverwijzingen

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. Keuze van de mobiele fase Oplosmiddelen, zuiverheidsgraden, inkooplijst

Echt chemicusprobleem

First method — how do you know where to start?

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

Hoe wij dit oplossen

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

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

Consumption Calculator

Aantal monsters:

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

Interactieve calculator

Aantal monsters:

Flow Rate (mL/min):

Runtime (min):

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

Deep Education

De chemie van de mobiele fase begrijpen

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: —

Veelgestelde vragen

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

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

Dla heptane (logP=) — ACN czy MeOH? +

Dla logP= 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

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

2. Gradiëntoptimalisatie Timeline, slope, retention control

Gradient Problem From The Lab

Transfer metody z HPLC na UHPLC

Your HPLC 4.6×250mm 5μm method works. You have to make a UHPLC version 2.1×50mm 1.7μm. How to scale it (Neue/Jorgenson)?

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.

Veelgestelde vragen

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

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

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla heptane (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

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. Kolomkeuze C18, particle size, dimensions

Column Choice Dilemma

48 godzin stracone na niewidoczne piki

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.

Lesson learned (Anna K., studentka 2. rok, PW, 2024-11-15):
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.

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

Veelgestelde vragen

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

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

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

4. Detectie-instellingen UV wavelength, bandwidth, response

Detection Gotcha

Why does my chromatogram look like a cardiogram?

The baseline jumps ±10 mAU, you see peaks but also „humps" between them. Integration is impossible.

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. Methodevalidatie SST, precision, accuracy, robustness

Validation Reality Check

Method transfer from Warsaw to Krakow failed

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

Lesson learned (R&D team, 2 sites, 2025-09-18):
Transfer requires a SPEC for the buffer (manufacturer, grade, LOT). Not just „NH4HCO3 10 mM pH 7.0". Run a preliminary system suitability on the new instrument before the full transfer.

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

Veelgestelde vragen

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

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

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. Monstervoorbereiding Dilution, filtration, storage

Prep Mistakes That Ruined The Run

Pressure too high — what next?

Pressure rises to 400 bar (max 300 for this column). The system is blaring an alarm. Do you shut the pump down? Yes/no?

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. Downloads en bronnen 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

Forensische analyse — echte faalverhalen Geleerde lessen

Echte missers van chemici — wat er gebeurde, wat hielp, wat te vermijden.

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5

Wat er gebeurde:

FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.

💡 Lekcja:

Privileged access review MONTHLY. Disable audit trail should never be enabled on prod. HR offboarding MUST trigger IT access revocation. Cost: 483 forms + 6 months of remediation.

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5

Wat er gebeurde:

Day 90 stability pull. 6 batch × 2 repeats. W próbce widzę duplikaty peaków z poprzedniego dnia. OOS opened. 4 dni investigation. Root cause: nie pomylony carry-over, tylko buffer NH4HCO3 zostawiony w systemie weekend = bakterie.

💡 Lekcja:

NIGDY nie zostawiaj buforu w systemie >3 dni. Zawsze flush z 80% ACN/20% H2O przed weekendem. Koszt lekcji: 4 dni pracy + 3 batch release delay.

Ask about this method

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Share your scenario

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

🔄 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.

🧪

Ethyl ether

Ta sama kategoria · Ta sama kategoria produktu

🧪

LABSA 96%

Ta sama kategoria · Ta sama kategoria produktu

Perchloroethylene (PCE)

Ta sama kategoria · Ta sama kategoria produktu

Toluene

Ta sama kategoria · Ta sama kategoria produktu

Phthalic anhydride (MA)

Ta sama kategoria · Ta sama kategoria produktu

📄 Analysecertificaten (CoA) CAS 142-82-5 geen MolGod_COA_2

Geen certificaten voor dit product in de database.

📚 Wetenschappelijke referenties (Chicago Author-Date) — klik om uit te klappen

Standaarden voor batchbeheer en laboratoriumcertificering — 13 onafhankelijke bronnen (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

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

🧮 Ceny hurtowe (B2B)MolGod_BULK_1

Bulk orders? Contact us.

📜 Octrooien (openbare metadata) geen gegevens MolGod_PATENT_2

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📚 Referenties (Chicago Author-Date) — klik om uit te klappen

Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01.
Anonymous. "n-Heptane, Chromatographic.". https://doi.org/10.31003/uspnf_r2579_01_01.
Anonymous. "Chromatographic n-Heptane.". https://doi.org/10.31003/uspnf_xr2579_01_01.
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
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
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
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
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
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
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
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
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
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
et al.. (2025). "Understanding the Reactivity of N-Heptane Blended with Ethanol or Ethyl Acetate.". https://doi.org/10.1021/acsomega.4c10828
(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
(2025). "Recent Advances in the Synthesis of Bicyclo[4.1.0]Heptane Scaffolds.". https://doi.org/10.1002/asia.202500824
(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
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
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
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Bibliografie (uitgebreid) (3)

★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "n-Heptane, Chromatographic.". https://doi.org/10.31003/uspnf_r2579_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Chromatographic n-Heptane.". https://doi.org/10.31003/uspnf_xr2579_01_01. link [geraadpleegd: 2026-09-23] CC0 (metadata)

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📚 REFERENTIES (Verzamelde bibliografie, Chicago Author-Date) 121 items

Alle wetenschappelijke bronnen die in de accordeons hierboven voor CAS 142-82-5 worden geciteerd.Formaat: Chicago Manual of Style 17e ed., Author-Date-systeem.

🗄️ Wetenschappelijke databanken

PubChem. n.d. PubChem Compound Summary: CAS 142-82-5. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine.
NIST. n.d. NIST Chemistry WebBook: CAS 142-82-5. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=142-82-5.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 142-82-5. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
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.

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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.
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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.
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.
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.
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.

📖 Boeken

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.
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.
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.
Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Wetenschappelijke artikelen (peer-reviewed)

Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
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.

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Główny Inspektorat Ochrony Środowiska (GIOŚ) [Chief Inspectorate of Environmental Protection]. 2024. "Baza Danych O Odpadach (BDO) — Waste disposal company registration system." Ministry of Climate and Environment. https://bdo.mos.gov.pl/.
Poland — Sejm RP. 2012. "Act of 14 December 2012 on waste." Dz.U. 2013 item 21 (as amended). https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20130000021.
Furr, A. Keith, ed.. 2000. "CRC Handbook of Laboratory Safety." CRC Press.
Pohanish, Richard P.. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." Elsevier.
Lewis, Richard J.. 2012. "Sax's Dangerous Properties of Industrial Materials." Wiley.
NIOSH. 2024. "Pocket Guide to Chemical Hazards." U.S. Department of Health and Human Services. https://www.cdc.gov/niosh/npg/.
OSHA. 2024. "Occupational Chemical Database — Hazardous Waste Operations (HAZWOPER)." Occupational Safety and Health Administration. https://www.osha.gov/chemicaldata.
European Parliament and Council. 2008. "Directive 2008/98/EC on waste (Waste Framework Directive)." Official Journal of the European Union L 312/3. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008L0098.
European Parliament and Council. 2009. "Regulation (EC) No 1272/2008 (CLP) on classification, labelling and packaging of substances and mixtures." Official Journal of the European Union L 353. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008R1272.
United Nations Economic Commission for Europe (UNECE). 2023. "European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." UNECE. https://unece.org/transport/standards/transport/dangerous-goods/adr-2025.
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European Parliament and Council. 2006. "Regulation (EC) No 1013/2006 on Shipments of Waste." Official Journal of the European Union L 190: 1–98. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32006R1013.
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57		56%
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29		19%
27		18%
100		13%

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