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Eapearl Chemical
N-Heptane, CAS 142-82-5 — chemical product label

N-Heptane

n-Heptane

CAS 142-82-5 EC 205-563-8 C7H16 Precursor CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 21.09.2026

Specification

Product Namen-Heptane
Other Namesn-Heptane
CAS No.142-82-5
EINECS No.205-563-8
MFC7H16
Molecular weight100.21
Purity99.5%
AppearanceColorless, transparent and highly volatile liquid
Density0.684 g/cm³
Melting point-90.5 °C
Boiling point98.4 °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

GHS pictogram GHS02 — Flammable GHS pictogram GHS07 — Irritant / harmful GHS pictogram GHS08 — Health hazard GHS pictogram GHS09 — Hazardous to the environment

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
N-Heptane
N-Heptane
N-Heptane
N-Heptane
N-Heptane

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.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.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.

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.

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.

Related products

LABSA 96%

Precursor
Ethanol

Ethanol

Ethyl Alcohol

CAS 64-17-5 ≥75%/96%/99% Precursor Danger
Trichloroethylene

Trichloroethylene

PCE

CAS 127-18-4 99.5% Precursor Warning
🧬 Visualiseur de molécule 3D
Chargement de la molécule...
Modèle 3D Heptane, CAS 142-82-5, formule brute C7H16, masse molaire 100.20 g/mol

Données transcrites à partir de registres réglementaires et de la littérature spécialisée, avec indication de la source et de l'édition. Elles ne remplacent pas la fiche de données de sécurité du fournisseur. Les champs sans source enregistrée sont signalés comme tels.

📊 Données physicochimiques — CAS 142-82-5MolGod_PROPHUB_MAIN
📊 Propriétés physicochimiques

Aperçu rapide

Formule : C7H16
MW : 100.2 g/mol
CAS : 142-82-5
🔬 Propriétés avancées

Identifiants chimiques

SMILES: CCCCCCC

Dernière mise à jour : non confirmée

Aperçu chimique: HeptaneMolGod_OVERVIEW_1
Formule bruteC7H16[1]
Masse moléculaire100.2 g/mol[1]
Point de fusion-90.56 °C[1][2]
Point d'ébullition98.39 °C[1][2]
Densité0.68 g/cm³[1]
LogP (lipophilie)4.4[1]
Nom IUPACheptane[1]
SMILESCCCCCCC[1]
InChIKeyIMNFDUFMRHMDMM-UHFFFAOYSA-N[1]

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

Sources de données : PubChem (NLM/NIH)
Dernière mise à jour : 2026-09-21

📚 Références scientifiques (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Formule brute · Masse moléculaire · Point de fusion · Point d'ébullition · Densité · LogP (lipophilie) · Nom IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Point de fusion · Point d'ébullition

RECHERCHE SCIENTIFIQUE

[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
📚 Références scientifiques (Chicago Author-Date) 18 refs · 4 baz

MOLECULE Bibliographie par CAS (en direct depuis 13+ bases de données)

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

  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 →
  2. 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 →
  3. 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 →
  4. 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 →
  5. 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 →
  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 →
  7. 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 →
  8. 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 →
  9. 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 →
  10. 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 →
  11. 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 →
  12. 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 →
  13. db:Europe PMC (2025). "Recent Advances in the Synthesis of Bicyclo[4.1.0]Heptane Scaffolds.". https://doi.org/10.1002/asia.202500824 →
  14. 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 →
  15. 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 →
  16. 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 →
  17. 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).
  18. 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 →
Statut réglementaire de la substance
Cette substance est soumise à des exigences réglementaires : gestion des déchets dangereux (BDO). Détails dans la section « Statut réglementaire (REACH/ECHA/CLP) » et sur la FDS. Information réglementaire — ne restreint pas l'achat dans la boutique.
🧮 Calculateur stœchiométriqueMolGod_STOICH_1
🧪 Données chimiquesMolGod_CHEMDATA_1
Numéro CAS
142-82-5
Formule brute
C7H16
Masse molaire
100.20 g/mol
Nom IUPAC (EN)
heptane
SMILES
CCCCCCC
InChIKey
IMNFDUFMRHMDMM-UHFFFAOYSA-N
📚 Scientific literature (20 articles)MolGod_LITSCI_1
Dibchak D, Mykhailiuk PK · (2025) · Angewandte Chemie (International ed. in English)
Filtrer :
Trier :
📈 Chronologie des publications
1956
2014
2024
2025
2026
📡 Data sourcesMolGod_SOURCES_1

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

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

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

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
98.4
Temp. topnienia
-90.6
Density
0.684

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

🔍 Identifiants externesMolGod_EXTID_1
12 sur 16 systèmes d'ID75%
Base de donnéesIdentifiantActions
CAS Registry Number142-82-5Ouvrir →
PubChem CID8900[1]Ouvrir →
InChIKeyIMNFDUFMRHMDMM-UHFFFAOYSA-N[1]Ouvrir →
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3[1]
SMILESCCCCCCC[1]
EC Number205-563-8[2]Ouvrir →
ChEMBLCHEMBL134658[3]Ouvrir →
HMDBHMDB0031447Ouvrir →
ChemSpider8560[4]Ouvrir →
UNII (FDA)456148SDMJOuvrir →
NSC Number (NCI)62784Ouvrir →
WikiData QIDQ310957Ouvrir →

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

📚 Références scientifiques (Chicago Author-Date) (4 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
  4. 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.

Bibliographie (étendue) (3)

  1. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. lien [consulté: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Anonymous. "n-Heptane, Chromatographic.". https://doi.org/10.31003/uspnf_r2579_01_01. lien [consulté: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Anonymous. "Chromatographic n-Heptane.". https://doi.org/10.31003/uspnf_xr2579_01_01. lien [consulté: 2026-09-23] CC0 (metadata)
📡 Spectroscopie — CAS 142-82-5MolGod_SPECHUB_MAIN
📊 Bases de données de spectres spectroscopiques — données inline 9 sources MolGod_SPECDB_2

Les spectres sont récupérés à la demande depuis 9 sources. Chaque spectre est enregistré dans notre base — la prochaine ouverture = zéro requête vers l'API externe. Téléchargez JCAMP-DX / CSV / PNG pour chaque spectre sans avoir à chercher.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
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— points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
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🔗 Source
— points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 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

Source de référence — pas d'API publique. Ouvrir dans une base externe :

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

Source de référence — pas d'API publique. Ouvrir dans une base externe :

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

Source de référence — pas d'API publique. Ouvrir dans une base externe :

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

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 DOAJ →
📚 DOAJ — doaj.org

Les données sont récupérées une seule fois (analyseur JCAMP-DX) et enregistrées dans la base locale de l'extension. Aucun téléchargement en double, aucune requête NIST lors des ouvertures suivantes. Licences respectées (seuls un lien profond et notre propre visualisation sont publiés).

🔬 Spectres interactifs (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Données récupérées en direct depuis plusieurs sources (priority-chain). JCAMP-DX / CSV / PNG disponibles au téléchargement sous chaque spectre. ⓘ Source unique ★★☆☆☆ ⓘ Source unique ★★☆☆☆

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Propriétés structurellesMolGod_STRUCT3D_1

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❓ Questions fréquentes (3)MolGod_FAQ_1
What is 142-82-5?
142-82-5 (CAS 142-82-5) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
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What is the CAS number of 142-82-5?
The CAS number for 142-82-5 is 142-82-5. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
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How should 142-82-5 be stored?
142-82-5 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
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Fichiers de structure moléculaire issus de la base PubChem (NIH). Compatibles avec les logiciels : Avogadro, PyMOL, Jmol, ChemDraw.

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

🔄 Convertisseur d'unités de concentration LIVE MolGod_UNITCONV_1

Saisissez la concentration Heptane dans n'importe quelle unité — le reste sera calculé automatiquement.

MW : 100.20 g/mol · IUPAC Gold Book ↗

⚗️ Formules de conversion + citations (par formule)
ConversionFormulePrécisionSource
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliographie (8 sources faisant autorité)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
Structures moléculaires similairesMolGod_SIMSTR_1

Chargement des structures similaires...

🧪 Assistant de préparation de solution WIZARD MolGod_PREP_1
① Sélectionnez la concentration
② Volume cible
③ Solvant

Calculs selon : IUPAC Gold Book ↗, Merck ↗

Chimie computationnelleMolGod_COMPCHEM_1

Chargement des données de calcul...

🛡️ Sécurité — CAS 142-82-5MolGod_SAFEHUB_MAIN
Avis sur les limitations des données. Les informations de sécurité figurant sur cette page sont fournies à titre indicatif et ne remplacent pas une fiche de données de sécurité (SDS) complète. Avant d'utiliser le produit, consultez la fiche de données de sécurité actuelle du fabricant ainsi que les directives GHS/CLP. La classification CLP s'applique à la substance pure en vrac, et non aux préparations commerciales.

Classification GHS/CLP — Règlement (CE) n° 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Danger
GHS02 — Inflammable
GHS02 Inflammable
GHS07 — Irritant / nocif
GHS07 Irritant / nocif
GHS08 — Danger pour la santé
GHS08 Danger pour la santé
GHS09 — Danger pour l'environnement
GHS09 Danger pour l'environnement

🚨 Mentions de danger (H)

  • H225 — Liquide et vapeurs très inflammables.
  • H304 — Peut être mortel en cas d'ingestion et de pénétration dans les voies respiratoires.
  • H336 — Peut provoquer somnolence ou vertiges.
  • H315 — Provoque une irritation cutanée.
  • H400 — Très toxique pour les organismes aquatiques.
  • H410 — Très toxique pour les organismes aquatiques, entraîne des effets néfastes à long terme.

🛡 Conseils de prudence (P)

  • P210 — Tenir à l'écart de la chaleur, des surfaces chaudes, des étincelles, des flammes nues et de toute autre source d'inflammation. Ne pas fumer.

✓ Classification harmonisée conformément à l'annexe VI du règlement CLP (CE) 1272/2008 (classification officielle, contraignante). Numéro d'index : 601-008-00-2.

Référence (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.

Traductions : Règlement CLP (CE) 1272/2008, Annexe III et IV. Données : PubChem/NLM.

📚 Références scientifiques consolidées — Chicago auteur-date 10 sources

Références collectées dans tous les onglets du Safety Hub. CAS : 142-82-5 · PubChem ↗

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

Les onglets possédant leurs propres références (Emergency, PPE, Storage, Waste) contiennent des entrées bibliographiques supplémentaires au sein de leurs sections respectives.

📈 Statistiques analytiques (test t · RSD · Grubbs · Q-Dixon) ICH Q2

Collez une série de mesures répétées (CSV ou un nombre par ligne). Le calculateur calculera la moyenne, l'écart-type, l'IC à 95 %, et détectera les valeurs aberrantes (Grubbs + Dixon Q).

Séparateur : virgule, espace, tabulation, nouvelle ligne. Min. 3 mesures.
📐 Formules statistiques
  • x̄ = Σxᵢ / n — moyenne arithmétique
  • s² = Σ(xᵢ - x̄)² / (n-1) — variance de l'échantillon
  • s = √s² — écart-type
  • RSD% = (s / x̄) × 100% — écart-type relatif
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test de Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Calculateur de recettes de tampons UNIQUE
Références : Valeurs de pKa issues de Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Choisissez un tampon dans la liste de 20 systèmes courants → saisissez le pH cible → vous obtiendrez une recette exacte avec les masses à peser.

Étape 1 : Choisissez un système tampon

📜 Historique des recettes (10 dernières)
Statut pharmacologique

Prekliniczny

Phase I
Phase II
Phase III
Approuvé

Préclinique — aucune donnée issue d'études sur l'homme.

ChEMBL CHEMBL134658 ↗

Bibliographie (étendue) (3)

  1. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. lien [consulté: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Anonymous. "n-Heptane, Chromatographic.". https://doi.org/10.31003/uspnf_r2579_01_01. lien [consulté: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Anonymous. "Chromatographic n-Heptane.". https://doi.org/10.31003/uspnf_xr2579_01_01. lien [consulté: 2026-09-23] CC0 (metadata)
🚚 Classification pour le transport (ADR / IATA / IMDG) UN 1206
Numéro UN
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.
Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Transport routier

Classe:
Groupe d'emballage:
Désignation d'expédition:

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

📅 Project Planner — Gestionnaire d'expériences de laboratoire NOUVEAU

Planifiez l'ensemble de votre projet de laboratoire : ajoutez des expériences avec réactifs, réplicats et durée. Vous obtiendrez un diagramme de Gantt, une liste d'achats (avec des liens vers la boutique !), un budget avec une marge de 10 % et une matrice de risques GHS.

🧪 Solubilité et compatibilité avec les solvants MolGod_SOLUB_1
Molécule
Heptane
Formule
C7H16
logP (XLogP3)
4.40
Masse (g/mol)
100.20
Polarité
Hydrophobe (apolaire)

⚠️ Estimation HSP (littérature / contribution de groupes). Données indicatives — ne remplacent pas les études expérimentales.

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..

Solvant Compat. Ra Visuel GC-MS HPLC Applications Références
Water (H₂O)0.003 g/L (pomiar)45.2
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Faible21.3
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Faible25.5
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone− Faible12.5
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− Faible19.0
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− Faible20.3
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF~ Moy.10.3
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)− Faible10.5
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ Moy.8.2
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane+ Bonne0.8
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene+ Bonne5.9
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Références scientifiques pour les solvants (Chicago Author-Date) — cliquez pour développer

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

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Théorie de la solubilité (appliquée à la prédiction de la compatibilité) :
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — Triplet HSP (dD, dP, dH) + formule Ra.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Ensemble tabulaire complet de 250+ solvants (ε, μ, donicité, nombres accepteurs).
  8. PubChem Compound Database — CAS 142-82-5 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliographie complète dans l'accordéon RÉFÉRENCES (en bas de la page) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Vérifier la compatibilité de la réaction MolGod_RXNCOMP_1
1 3 0
Santé : 1/4
Inflammabilité : 3/4
Réactivité : 0/4
Selon NFPA 704 / calculé à partir des codes H

Vérifiez si Heptane est compatible avec un autre réactif

📦 Matrice de compatibilité de stockage
Acides Bases Oxydants Inflammable Toxique Gazy
Acides ✓ ✗ ✗ ✗ ⚠ ✗
Bases ✗ ✓ ⚠ ⚠ ⚠ ⚠
Oxydants ✗ ⚠ ✓ ✗ ⚠ ✗
Inflammable ✗ ⚠ ✗ ✓ ⚠ ✗
Toxique ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Stockage commun possible · ⚠ Prudence · ✗ NE PAS stocker ensemble · OSHA Chemical Segregation ↗

Données de compatibilité issues de : Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Calculateurs de laboratoire (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarité (M=n/V)
Tampon pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Moles
Concentration % → M
ppm → mg/L
Température C↔F↔K

Formules vérifiées : IUPAC Gold Book ↗, DOI ↗

📊 Bases de spectres spectroscopiques MolGod_SPECDB_3
📋 Générateur de protocole de laboratoire MolGod_PROTOCOL_1

Protocole généré à partir de : GHS SDS, Aldrich Lab Guide ↗

🏷️ Générateur d'étiquette (QR) MolGod_LABEL_1
N-Heptane• Heptane / Heptan• IUPAC: heptane• CAS: 142-82-5• EC: 205-563-8• Formule: C7H16• Masse: 100.2 g/molDANGERMENTIONS DE DANGER GHS :H225 H304 H336 H315 H400 H410P210: Tenir à l'écart de la chaleur, des surfaces chaudes, des étincelles,des flammes nues et de toute autre source d'inflammation. Ne pas fumer.Réservé à un usage en laboratoire !Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Diagramme radar de drug-likeness (Lipinski Ro5 / Veber). Zone verte = conformité aux critères.

Données prédictives — propriétés calculées in silico (SMILES/RDKit). Elles ne remplacent pas les études cliniques. Ne pas utiliser pour l'évaluation des médicaments sans vérification expérimentale.

MW100.2LogP4.4HBD0HBA0RotB4TPSA0 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=100)✗ REOS (MW=100)✗ Lead-like Ro3 (LogP=4.4, RotB=4)
PropriétéValeurÉvaluation
Absorption (GI)élevée✓
Perméabilité BHEnon
Biodisponibilité (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Alertes PAINS0✓
Alertes Brenk0✓
pKa (pH 7.4)—
hERG (cardiotox.)✓ non
Substrat de la P-gp—
Mutagénicité Ames✓ non
DILI (hépatotox.)—
LogS (solub. aq.)—
Sources (méthodologie ADMET)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. et al.. (2025). "Understanding the Reactivity of N-Heptane Blended with Ethanol or Ethyl Acetate.". https://doi.org/10.1021/acsomega.4c10828
  32. (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
  33. (2025). "Recent Advances in the Synthesis of Bicyclo[4.1.0]Heptane Scaffolds.". https://doi.org/10.1002/asia.202500824
  34. (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
  35. 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
  36. 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
  37. 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).
  38. 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
  39. Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. [DOI ↗]
  40. 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 ↗]
  41. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  42. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  43. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  44. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  45. 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 ↗]
  46. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  47. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  48. Daniel Christopher Leander Sherk. 2023. "Chemistry of the Heptane Solution." Creative Media Partners, LLC. ↗
  49. 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.
  50. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  51. 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. ↗
🧪 Assistant de préparation de solution (Smart Prep) MolGod_PREP_2

Saisissez ce que vous souhaitez préparer — je générerai un SOP

Exemples ci-dessous — cliquez pour insérer :
Recettes prédéfinies :
📚 Aperçu de la littérature scientifique — CAS 142-82-5MolGod_LITHUB_MAIN
⭐ Principales découvertes (littérature scientifique) 19 publications
🏆 CAS 142-82-5 — multi-criteria ranking (W12): 30% citations · 20% actualité · 20% thème · 15% historique · 15% open access.
  1. #1
    Dibchak D, Mykhailiuk PK (2025) · Angewandte Chemie (International ed. in English)
    Pourquoi c'est important : Récente (2025) · open access
    SCORE 9.49 Mécanisme Citations: 11 Open Access DOI ↗ PubMed ↗
  2. #2
    et al. (2025) · Organic Letters
    Pourquoi c'est important : Récente (2025) · open access
    SCORE 8.06 Mécanisme Citations: 3 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2026) · Organic Letters
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 7.85 Mécanisme Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2026) · Angewandte Chemie International Edition
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 7.05 Mécanisme Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2025) · ACS Omega
    Pourquoi c'est important : Récente (2025) · open access
    SCORE 7.05 Mécanisme Open Access DOI ↗ PubMed ↗
  6. #6
    et al. (2026) · RSC Medicinal Chemistry
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 7.05 Mécanisme Open Access DOI ↗ PubMed ↗
  7. #7
    Sohan Lal; Haixiang Gao; Jean'ne M. Shreeve (2025) · Chemistry – An Asian Journal
    Pourquoi c'est important : Récente (2025) · open access
    SCORE 7.05 Mécanisme Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · RSC Advances
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2026) · International Journal of Thermophysics
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · Mass Spectrometry
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  11. #11
    Luis Felipe Sanz, Juan Antonio González, Fernando Hevia et al. (2024) · arXiv (2410.00799v1)
    Pourquoi c'est important : Récente (2024) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗
  12. #12
    Liang Ji, Kalyanasundaram Seshadri, Forman A. Williams (2024) · arXiv (2406.08507v1)
    Pourquoi c'est important : Récente (2024) · open access
    SCORE 6.25 Mécanisme Open Access
  13. #13
    et al. (2025) · Angewandte Chemie International Edition
    Pourquoi c'est important : Récente (2025)
    SCORE 6.1 Mécanisme Citations: 4 DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · The Journal of Organic Chemistry
    Pourquoi c'est important : Récente (2026)
    SCORE 4.8 Mécanisme DOI ↗ PubMed ↗
  15. #15
    Jiguo Yang; Yue Wang; Er‐Qing Li (2025) · Chemistry – An Asian Journal
    Pourquoi c'est important : Récente (2025)
    SCORE 4.8 Mécanisme DOI ↗ PubMed ↗
  16. #16
    Mitsuo Takayama; Hirokazu Takanashi (2025) · Journal of the American Society for Mass Spectrometry
    Pourquoi c'est important : Récente (2025)
    SCORE 4 Mécanisme DOI ↗ PubMed ↗
  17. #17
    et al. (2025) · Bioorganic Chemistry
    Pourquoi c'est important : Récente (2025)
    SCORE 4 Mécanisme DOI ↗ PubMed ↗
  18. #18
    Auto-ignition characteristics and kinetic modeling study of PODE3/n-heptane blends
    et al. (2025)
    Pourquoi c'est important : Récente (2025)
    SCORE 4 Mécanisme
  19. #19
    L. T. Carmichael, B. H. Sage (1956) · AIChE Journal
    Pourquoi c'est important : Article historique (1956)
    SCORE 1.81 Historique Citations: 3 DOI ↗
🔬 HPLC — méthodes et paramètres — CAS 142-82-5MolGod_HPLCHUB_MAIN
📈 Gradient HPLC — optimiseur (LSS) MODÈLE

Gradient basé sur PubChem XLogP3 + LSS (Snyder et al. 2010, chap. 9).

  • Colonne: C18
  • Tampon: phosphate
  • Débit: 1 mL/min
  • logP: 4.4 (PubChem XLogP3)
  • Rampe: 40% → 95% B, 25 min
  • Temps d'analyse total: 38 min
t (min) %A %B flow (mL/min) Commentaire
0 60 40 1 début (équilibre)
2 60 40 1 fin du palier initial
27 5 95 1 fin de la rampe LSS
32 5 95 1 lavage de la colonne
33 60 40 1 retour à init
38 60 40 1 rééquilibrage
📚 Références scientifiques (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

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

📐 Dimensions de la colonne — calculateur de van Deemter 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).

Dimensions150 × 4.6 mm, 5 µm
Plateaux théoriques (N)12,466
N à u_opt12,500
HETP (actuelle)12.032 µm
Min. HETP12 µm
Vitesse linéaire (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Contre-pression (ΔP)42.1 bar
Temps d'analyse (volume mort)2.49 min
📚 Références scientifiques (Chicago Author-Date)
  1. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

🧪 Phase mobile — matrice de compatibilité MISCIBLE
Composant Nom Coupure UV (nm) P' Détecteurs
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Tampon Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Détecteur: UV — compatible avec les deux solvants.

📚 Références scientifiques (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

Guide complet de la méthode HPLC Évalué par les pairs

Scénarios spécifiques à la molécule, dépannage et références bibliographiques

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 λmax
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
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

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

Vrai problème de chimiste

Why does my chromatogram look like a cardiogram?

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

Comment nous résolvons cela

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

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

3

Consumption Calculator

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Calculateur interactif

Deep Education

Comprendre la chimie de la phase mobile

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

H = A + B/u + Cu

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

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

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

Cost Savings Calculator

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

1. Solwenty — ACN vs MeOH

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

2. Kolumna — z guard vs bez

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

3. Method development — SOP vs scratch

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

4. Fast gradient (high-throughput) — ROI

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

Questions fréquemment posées

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

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

Source: r/chemistry

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

Source: ResearchGate

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

Gradient Problem From The Lab

Ghost peaks w ostatnim dniu stability

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.
Lesson learned (Dr. Tomasz W., PhD pharmaceutical, 2024-08-22):
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.

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

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

Slope & Dwell Volume Test

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

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

Snyder-Dolan LSS Model

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

Questions fréquemment posées

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

Source: Snyder Seminar

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

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

Column Choice Dilemma

Eksport chromatogramu do raportu

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

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

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

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

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

Questions fréquemment posées

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 (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

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

Source: Agilent App Notes

Detection Gotcha

Eksport chromatogramu do raportu

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

DAD Settings

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

Alternative Detectors

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

Validation Reality Check

DAD drift podczas 16h sequence

Baseline drift 15 mAU/h. 150 injections in the sequence, with a 7% bias for the peaks towards the end. How to eliminate it?

USP <621> + ICH Q2(R1) Criteria

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

Pre-Flight SST Checklist

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

Regulatory Compliance

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

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

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

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

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

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

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

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

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

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

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

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

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

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

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

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

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

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

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

Interactive Troubleshooting Tree

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

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

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

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

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

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

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

Diagnoza: Status lampki na detektorze — zielona?

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

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

Diagnoza: Is the sample >0.1 mg/mL?

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

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

Diagnoza: Do you filter samples through 0.22 μm?

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

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

Diagnoza: Jaki slope %B/min?

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

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

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

Diagnoza: Number of injections? >2000?

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

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

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

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

⏰ 5 min ✓ 90% success rate

Questions fréquemment posées

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

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

Source: USP Online

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

Source: FDA Guidance

Prep Mistakes That Ruined The Run

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.
Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Sample Prep Protocol

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

Why Filter 0.22 μm?

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

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Analyse post-incident — véritables histoires d'échec Enseignements tirés

Véritables mésaventures de chimistes — ce qui s'est passé, ce qui a aidé, ce qu'il faut éviter.

48 godzin stracone na niewidoczne piki

Anna K., studentka 2. rok, PW 2024-11-15 Poziom 2/5
Ce qui s'est passé :

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

💡 Lekcja:

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

Incorrect integration — publication rejected

Kasia M., PhD Analytical Chemistry, UJ 2025-06-03 Poziom 4/5
Ce qui s'est passé :

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

💡 Lekcja:

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

Ask about this method

Bonjour — je suis entraîné sur tous les scénarios, la FAQ et la littérature de cette méthode. Demandez-moi ce que vous voulez.

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 142-82-5). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
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Ethyl ether
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LABSA 96%
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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
📄 Certificats d'analyse (CoA) CAS 142-82-5 aucun MolGod_COA_2

Aucun certificat pour ce produit dans la base de données.

📚 Références scientifiques (Chicago Author-Date) — cliquez pour développer

Normes de gestion des lots et de certification en laboratoire — 13 sources indépendantes (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

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

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📜 Brevets (métadonnées publiques) aucune donnée MolGod_PATENT_2

Aucune métadonnée de brevet publique n'a été trouvée pour cette substance dans Crossref / OpenAlex pour le moment. Les données seront complétées automatiquement après le rafraîchissement du cache (24h).

📚 Références (Chicago Author-Date) — cliquez pour développer
  1. Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01.
  2. Anonymous. "n-Heptane, Chromatographic.". https://doi.org/10.31003/uspnf_r2579_01_01.
  3. Anonymous. "Chromatographic n-Heptane.". https://doi.org/10.31003/uspnf_xr2579_01_01.
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. et al.. (2025). "Understanding the Reactivity of N-Heptane Blended with Ethanol or Ethyl Acetate.". https://doi.org/10.1021/acsomega.4c10828
  15. (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
  16. (2025). "Recent Advances in the Synthesis of Bicyclo[4.1.0]Heptane Scaffolds.". https://doi.org/10.1002/asia.202500824
  17. (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
  18. 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
  19. 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
  20. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  21. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  22. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  23. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  24. 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.
  25. 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.
  26. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  27. 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.
  28. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  29. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  30. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  31. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/142-82-5?status=active&limit=10

Bibliographie (étendue) (3)

  1. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Anonymous. "n-Heptane.". https://doi.org/10.31003/uspnf_x2r2579_01_01. lien [consulté: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Anonymous. "n-Heptane, Chromatographic.". https://doi.org/10.31003/uspnf_r2579_01_01. lien [consulté: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Anonymous. "Chromatographic n-Heptane.". https://doi.org/10.31003/uspnf_xr2579_01_01. lien [consulté: 2026-09-23] CC0 (metadata)
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📚 RÉFÉRENCES (Bibliographie agrégée, Chicago Author-Date) 121 éléments

Toutes les sources scientifiques citées dans les accordéons ci-dessus pour le CAS 142-82-5. Format : Chicago Manual of Style, 17e éd., système Auteur-Date.

🗄️ Bases de données scientifiques

  1. PubChem. n.d. PubChem Compound Summary: CAS 142-82-5. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine.
  2. 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.
  3. 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/.
  4. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.

📐 Normes / Lignes directrices

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

📖 Livres

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Articles scientifiques (évalués par les pairs)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

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