什么是异丙醇？

异丙醇 (CAS 67-63-0)是一种化学式为 C3H8O 的化合物，摩尔质量为 60.10 g/mol。化学数据来自 PubChem（美国国立卫生研究院 NIH）。

异丙醇的 CAS 编号是什么？

异丙醇的 CAS 编号（Chemical Abstracts Service）是 67-63-0。

异丙醇的化学式是什么？

异丙醇的化学式是 C3H8O。 IUPAC 名称：propan-2-ol。

在哪里购买异丙醇（CAS 67-63-0）？

异丙醇（CAS 67-63-0）可在商店 Eapearl Chemical 购买：https://epchems.online/products/lsopropyl-alcohol/。最新的价格和库存信息请见产品页面。

Isopropyl alcohol

IPA/2-Propanol

CAS 67-63-0 EC 200-661-7 C3H8O Alcohol SDS published CLP Danger

📄 下载安全数据表（PDF）

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

MolGod_SDSCARD_1

REACH 2020/878

v2 · 08.09.2026

Specification

Product Name	Lsopropyl alcohol
Other Names	IPA/2-Propanol
CAS No.	67-63-0
EINECS No.	200-661-7
MF	C3H8O
Molecular weight	60.10
Purity	99%
Appearance	Colorless liquid with alcoholic odor
Density	0.785 g/mL at 25 °C (lit.)
Melting point	-89 °C (lit.)
Boiling point	82.3 °C (lit.)
Flashing point	53 °C (closed cup)/127°F

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

Hazard classification

Danger

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

H225 Highly flammable liquid and vapour
H336 May cause drowsiness or dizziness
H319 Causes serious eye irritation

Precautionary statements (3)

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking
P260 Do not breathe dust/fume/gas/mist/vapours/spray
P203 Obtain, read and follow all safety instructions before use

Full safety data sheet CLP label (EN)

European Chemicals Agency. "propan-2-ol; isopropyl alcohol; isopropanol, Index No. 603-117-00-0." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

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

Packaging and shipping

Drum160 kg

IBC Drum1000 kg

ISO tank (20ft)18–20 m³

ISO tank (40ft)36–40 m³

Isopropyl Alcohol (IPA, also called 2-propanol) is a colorless, flammable liquid with a distinct alcoholic odor. With the formula C₃H₈O, it is fully miscible with water, ethanol, ether and most organic solvents. Featuring moderate volatility, strong solvency and low toxicity, IPA is a versatile industrial solvent and disinfectant.
IPA is most widely used in cleaning and disinfection. In industry, it degreases metal parts, electronic components and precision instruments, removing oils and contaminants without residue. In healthcare, 70%–75% IPA solutions are effective surface disinfectants, killing bacteria, viruses and fungi on skin and medical devices.
As a key solvent, IPA is used in coatings, inks, adhesives and cosmetics, dissolving resins, waxes and organic compounds. It serves as a dehydrating agent and antifreeze additive, and is a critical intermediate in pharmaceuticals, herbicides and insecticides. In personal care, it stabilizes formulations in perfumes and lotions, while in printing it cleans presses and enhances ink performance.
For safe handling, store IPA in cool, well-ventilated areas away from heat and open flames. Wear protective gloves and goggles to avoid skin or eye irritation. As a flammable liquid, strict fire safety protocols are required during transport and storage.
With reliable performance and broad applications, IPA remains an essential raw material for industrial, medical and consumer sectors.

Isopropyl Alcohol (IPA) | Industrial & Medical Grade High Purity Solvent Supplier

Product Description

Isopropanol, a colorless, flammable liquid with a mild alcoholic odor, is a versatile organic solvent and chemical intermediate. It boasts high purity (≥99.7%), low water content, and excellent miscibility with water, ethanol, and most organic solvents.

Our isopropanol is packaged in sealed steel drums (160kg each) for industrial bulk use and HDPE bottles (500ml, 1L) for laboratory or small-scale applications, ensuring leak-proof and safe storage.

It features rapid evaporation, strong solvency, and low toxicity (when used as directed), making it a reliable choice for diverse industries.

Regarding usage and applications, isopropanol is widely used as a cleaning agent in electronics manufacturing to remove flux, oils, and contaminants from circuit boards and precision components.

In the pharmaceutical sector, it serves as a solvent and disinfectant, aiding in the formulation of medications and surface sterilization. The cosmetics industry employs it in nail polish removers and skin care products for its effective degreasing and drying properties.

Additionally, it acts as a raw material in the production of acetone, isopropyl acetate, and other chemicals in industrial processes. Its multi-functionality and efficiency make it an essential product in manufacturing, healthcare, and daily chemical fields.

Isopropyl Alcohol (IPA) | Industrial & Medical Grade High Purity Solvent Supplier

Delivery&Payment method

Isopropyl Alcohol (IPA) | Industrial & Medical Grade High Purity Solvent Supplier

Frequently asked

In what packaging is Lsopropyl alcohol shipped?

Standard formats are Drum (160 kg), IBC Drum (1000 kg), ISO tank (20ft) (18–20 m³), ISO tank (40ft) (36–40 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Lsopropyl alcohol?

Yes. A full safety data sheet for CAS 67-63-0 is published and linked from this page; a signed copy is issued with the shipping documents.

What purity do you supply?

The standard grade is 99%. Tighter specifications are confirmed against the production batch before shipment.

Related products

Triethylene glycol

TEG

CAS 112-27-6 99.50% Alcohol SDS Warning

PEG (350/400/600/800/1000/2000)

Alcohol

N-Butanol

1-Butanol

CAS 71-36-3 99.50% Alcohol Danger

🧬 3D分子可视化器

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

📊 物理化学数据 — CAS 67-63-0MolGod_PROPHUB_MAIN

📊 物理化学性质

快速参考

化学式： C₃H₈O

分子量： 60.1 g/mol

CAS号： 67-63-0

详细性质

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

属性	值	单位	条件	来源
折射率（n_D）	1.3776^[1]		20 °C, D-line	Yaws Handbook 2nd ed. (2014)

🔬 高级属性

化学标识符

SMILES: CC(C)O

数据来源： Yaws Handbook 2nd ed. (2014)

最后更新：未确认

📚 科学参考文献（芝加哥作者-日期格式） (1 来源)

Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. applies to: 折射率（nD）

📐 理化性质（数据库） 23 字段 MolGod评分：主要

属性	值	单位	条件	来源
熔点	-89.5 ^[1]^[2]	°C	1 atm	Yaws Handbook 2nd ed. (2014)
沸点	82.3 ^[1]^[2]^[3]	°C	760 mmHg	Yaws Handbook 2nd ed. (2014)
水溶性	miscible ^[1]	—	qualitative description (no numerical value)	Yaws Handbook 2nd ed. (2014)
密度 (ρ)	0.7855 ^[1]	g/cm³	20°C	Yaws Handbook 2nd ed. (2014)
折射率 (n_D)	1.3776 ^[1]	—	20°C, sodium D	Yaws Handbook 2nd ed. (2014)
黏度 (η)	2.04 ^[1]	cP	25°C	Yaws Handbook 2nd ed. (2014)
蒸气压	45.4 ^[1]	mmHg	25°C	Yaws Handbook 2nd ed. (2014)
闪点	12 ^[3]	°C	closed cup	No primary source
自燃温度	425 ^[3]	°C	in air	No primary source
pKa₁	16.5	—		No primary source
logP (辛醇/水)	0.05 ^[4]	—		No primary source
logD (pH 7)	0.05 ^[1]	—	pH 7	Yaws Handbook 2nd ed. (2014)
介电常数 (ε)	19.9 ^[1]	—		Yaws Handbook 2nd ed. (2014)
表面张力	23 ^[1]	mN/m		Yaws Handbook 2nd ed. (2014)
比热容 (cp)	2.58 ^[1]	J/(g·K)		Yaws Handbook 2nd ed. (2014)
热导率 (k)	0.138 ^[1]	W/(m·K)		Yaws Handbook 2nd ed. (2014)
偶极矩 (μ)	1.66 ^[1]	D		Yaws Handbook 2nd ed. (2014)
ΔH 汽化	39.85 ^[1]	kJ/mol		Yaws Handbook 2nd ed. (2014)
ΔH 熔化	5.41 ^[1]	kJ/mol	at mp	Yaws Handbook 2nd ed. (2014)
临界温度 (Tc)	235.6 ^[1]	°C	critical point	Yaws Handbook 2nd ed. (2014)
临界压力 (Pc)	47.6 ^[1]	bar	critical point	Yaws Handbook 2nd ed. (2014)
偏心因子 (ω)	0.664 ^[1]	—	Pitzer	Yaws Handbook 2nd ed. (2014)
乙醇溶解度	miscible ^[1]	—	qualitative description (no numerical value)	Yaws Handbook 2nd ed. (2014)

📚 科学参考文献（芝加哥作者-日期格式） (4 来源)

Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. applies to: 熔点 · 沸点 · 水溶性 · 密度 (ρ) · 折射率 (n_D) · 黏度 (η) · 蒸气压 · logD (pH 7) · 介电常数 (ε) · 表面张力 · 比热容 (cp) · 热导率 (k) · 偶极矩 (μ) · ΔH 汽化 · ΔH 熔化 · 临界温度 (Tc) · 临界压力 (Pc) · 偏心因子 (ω) · 乙醇溶解度
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 熔点 · 沸点
DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ applies to: 沸点 · 闪点 · 自燃温度
Sangster, J. "Octanol-Water Partition Coefficients of Simple Organic Compounds." Journal of Physical and Chemical Reference Data 18, no. 3 (1989): 1111-1229. ↗ applies to: logP (辛醇/水)

物理化学值来源于上述独立、同行评审的来源。

化学概述: IsopropanolMolGod_OVERVIEW_1

分子式	C₃H₈O^[1]
分子量	60.1 g/mol^[1]
熔点	-89.5 °C^[2]^[3]
沸点	82.3 °C (760 mmHg)^[2]^[3]^[4]
密度	0.7855 g/cm³^[3]
LogP（亲脂性）	0.05^[1]
pKa	16.5
IUPAC名称	propan-2-ol^[1]
SMILES	`CC(C)O`^[1]
InChIKey	`KFZMGEQAYNKOFK-UHFFFAOYSA-N`^[1]

同义词: Isopropyl alcohol · isopropanol · 2-Propanol · Propan-2-ol · 67-63-0

数据来源： PubChem (NLM/NIH), Yaws Handbook 2nd ed. (2014)
最后更新： 2026-09-21

📚 科学参考文献（芝加哥作者-日期格式） (4 来源)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 分子式 · 分子量 · LogP（亲脂性） · IUPAC名称 · SMILES · InChIKey
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 熔点 · 沸点
Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. applies to: 熔点 · 沸点 · 密度
DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ applies to: 沸点

科学研究

[1]Europe PMC2024

Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach.

et al.. (2024). "Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach.". https://doi.org/10.1080/07391102.2023.221

[2]Europe PMC2023

Novel phenoxy-((phenylethynyl) selanyl) propan-2-ol derivatives as potential anticancer agents.

et al.. (2023). "Novel phenoxy-((phenylethynyl) selanyl) propan-2-ol derivatives as potential anticancer agents.". https://doi.org/10.1186/s13065-023-01076-0

[3]Europe PMC2023

Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida…

et al.. (2023). "Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synth

[4]Europe PMC2022

Cardioprotective Effects of 1-(3,6-Dibromo-carbazol-9-yl)-3-Phenylamino-Propan-2-Ol in Diabetic Hearts via Nicotinamide Phosphoribosyltransferase Activation.

et al.. (2022). "Cardioprotective Effects of 1-(3,6-Dibromo-carbazol-9-yl)-3-Phenylamino-Propan-2-Ol in Diabetic Hearts via Nicotinamide Phosphoribosyltransferase Activation.". https://doi.org/10.1124

[5]Europe PMC2020

Enantiodivergent syntheses of (+)- and (-)-1-(2,6-dimethylphenoxy)propan-2-ol: A way to access (+)- and (-)-mexiletine from D-(+)-mannitol.

et al.. (2020). "Enantiodivergent syntheses of (+)- and (-)-1-(2,6-dimethylphenoxy)propan-2-ol: A way to access (+)- and (-)-mexiletine from D-(+)-mannitol.". https://doi.org/10.1016/j.carres.2019.107

[6]Europe PMC2020

Discovery of a multipotent chaperone, 1-(2,6-Difluorobenzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)-propan-2-ol with the inhibitory effects on the proliferation of prion, cancer as well…

et al.. (2020). "Discovery of a multipotent chaperone, 1-(2,6-Difluorobenzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)-propan-2-ol with the inhibitory effects on the proliferation of prion, cancer as

[7]Europe PMC2019

Isolation of 1-(3',4'-Dihydroxyphenyl)-3-(2″,4″,6″-trihydroxyphenyl)-propan-2-ol from Grape Seed Extract and Evaluation of its Antioxidant and Antispasmodic Potential.

et al.. (2019). "Isolation of 1-(3',4'-Dihydroxyphenyl)-3-(2″,4″,6″-trihydroxyphenyl)-propan-2-ol from Grape Seed Extract and Evaluation of its Antioxidant and Antispasmodic Potential.". https://doi.o

[8]Europe PMC2019

Effect of Co-Inoculation with Saccharomyces cerevisiae and Lactic Acid Bacteria on the Content of Propan-2-ol, Acetaldehyde and Weak…

et al.. (2019). "Effect of Co-Inoculation with Saccharomyces cerevisiae and Lactic Acid Bacteria on the Content of Propan-2-ol, Acetaldehyde and Weak Acids in Fermented Distillery Mashes.". https://do

📚 科学参考文献（芝加哥作者-日期格式） 19 refs · 3 baz

MOLECULE 按CAS号参考文献（实时来自13+数据库）

来源： db:Europe PMC (14) · db:arxiv (1) · db:crossref (4)

db:Europe PMC et al.. (2026). "Solvent-driven Radiolytic Transformation of Hcb in Propan-2-ol Under Gamma Irradiation". https://doi.org/10.21203/rs.3.rs-10536593/v1 →
db:Europe PMC et al.. (2024). "Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach.". https://doi.org/10.1080/07391102.2023.2217922 →
db:Europe PMC et al.. (2023). "Novel phenoxy-((phenylethynyl) selanyl) propan-2-ol derivatives as potential anticancer agents.". https://doi.org/10.1186/s13065-023-01076-0 →
db:Europe PMC et al.. (2023). "Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity.". https://doi.org/10.1186/s13065-023-01037-7 →
db:Europe PMC et al.. (2022). "Cardioprotective Effects of 1-(3,6-Dibromo-carbazol-9-yl)-3-Phenylamino-Propan-2-Ol in Diabetic Hearts via Nicotinamide Phosphoribosyltransferase Activation.". https://doi.org/10.1124/jpet.122.001122 →
db:arxiv Szilvia Pothoczki, Ildikó Pethes, László Pusztai et al.. (2020). "Hydrogen bonding and percolation in propan-2-ol -- water liquid mixtures: X-ray diffraction experiments and computer simulations". arXiv (2001.11923v1). https://doi.org/10.1016/j.molliq.2021.115592 →
db:Europe PMC et al.. (2020). "Enantiodivergent syntheses of (+)- and (-)-1-(2,6-dimethylphenoxy)propan-2-ol: A way to access (+)- and (-)-mexiletine from D-(+)-mannitol.". https://doi.org/10.1016/j.carres.2019.107892 →
db:Europe PMC et al.. (2020). "Discovery of a multipotent chaperone, 1-(2,6-Difluorobenzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)-propan-2-ol with the inhibitory effects on the proliferation of prion, cancer as well as influenza virus.". https://doi.org/10.1080/19336896.2020.1714372 →
db:Europe PMC et al.. (2019). "Isolation of 1-(3',4'-Dihydroxyphenyl)-3-(2″,4″,6″-trihydroxyphenyl)-propan-2-ol from Grape Seed Extract and Evaluation of its Antioxidant and Antispasmodic Potential.". https://doi.org/10.3390/molecules24132466 →
db:Europe PMC et al.. (2019). "Effect of Co-Inoculation with Saccharomyces cerevisiae and Lactic Acid Bacteria on the Content of Propan-2-ol, Acetaldehyde and Weak Acids in Fermented Distillery Mashes.". https://doi.org/10.3390/ijms20071659 →
db:Europe PMC et al.. (2019). "A new member of a class of rod-like Mn12 single molecule magnets using 2-(pyridine-2-ly)propan-2-ol.". https://doi.org/10.1039/c9ra06280g →
db:Europe PMC (2017). "Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methyl-propan-2-ol.". https://doi.org/10.1107/s205698901700843x →
db:Europe PMC et al.. (2017). "Crystal structure of 1,3-bis-[(E)-benzyl-idene-amino]-propan-2-ol.". https://doi.org/10.1107/s2056989017004741 →
db:Europe PMC et al.. (2016). "Crystal structure of 1,3-bis-[(E)-4-meth-oxy-benzyl-idene-amino]-propan-2-ol.". https://doi.org/10.1107/s2056989016016947 →
db:Europe PMC et al.. (2015). "Crystal structure of di-bromido-tetra-kis(propan-2-ol-κO)nickel(II).". https://doi.org/10.1107/s2056989015023555 →
db:crossref Yihe Wang, Weidong Yan. (2010). "Excess Molar Volumes of 1,3-Diethyl Propanedioate with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-2-ol, 2-Methyl-propan-1-ol, and Pentan-1-ol at T = (288.15, 298.15, 313.15, and 328.15) K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je100100n →
db:crossref Kazuhiro Tamura, Isamu Nagata. (1991). "Excess molar enthalipies of (propan-1-ol + butan-2-one) and of (propan-1-ol or propan-2-ol + butan-2-one + benzene) at the temperature 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/s0021-9614(05)80090-4 →
db:crossref Isamu Nagata, Kazuhiro Tamura. (1988). "Excess molar enthalpies of (propan-1-ol or propan-2-ol + acetonitrile), (propan-1-ol or propan-2-ol + chlorobenzene), and (propan-1-ol or propan-2-ol + acetonitrile + chlorobenzene) at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(88)90212-1 →
db:crossref DJT Hill, C Malar. (1975). "The enthalpies of solution of ethanol, propan-1-ol, propan-2-ol and butan-1-ol in deuterium oxide". Australian Journal of Chemistry. https://doi.org/10.1071/ch9750007 →

物质监管状态

该物质受监管要求约束：危险废物管理（BDO登记册）. 详细信息请参见“法规状态（REACH/ECHA/CLP）”章节及安全数据表。 监管信息——不限制在本店购买。

🧮 化学计量计算器MolGod_STOICH_1

🧪 化学数据MolGod_CHEMDATA_1

CAS号: 67-63-0
分子式: C3H8O
摩尔质量: 60.10 g/mol
IUPAC名称 (EN): propan-2-ol
SMILES: CC(C)O
InChIKey: KFZMGEQAYNKOFK-UHFFFAOYSA-N

📚 Literatura naukowa (15 产品)MolGod_LITSCI_1

🔒

Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach. 4 citations

et al. · (2024)

DOI ↗PubMed ↗

🔓

Effect of Co-Inoculation with Saccharomyces cerevisiae and Lactic Acid Bacteria on the Content of Propan-2-ol, Acetaldehyde and Weak Acids in Fermented Distillery Mashes. 2 citations

et al. · (2019)

DOI ↗PubMed ↗PDF ↗

🔓

Crystal structure of 1,3-bis-[(E)-4-meth-oxy-benzyl-idene-amino]-propan-2-ol. 2 citations

et al. · (2016)

DOI ↗PubMed ↗PDF ↗

🔒

Enantiodivergent syntheses of (+)- and (-)-1-(2,6-dimethylphenoxy)propan-2-ol: A way to access (+)- and (-)-mexiletine from D-(+)-mannitol. 4 citations

et al. · (2020)

DOI ↗PubMed ↗

🔓

Novel phenoxy-((phenylethynyl) selanyl) propan-2-ol derivatives as potential anticancer agents. 1 citations

et al. · (2023)

DOI ↗PubMed ↗PDF ↗

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📡 Data sourcesMolGod_SOURCES_1

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

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

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

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2

Temp. wrzenia: 82.4
Temp. topnienia: -87.4
Density: 0.785

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

🔍 外部标识符MolGod_EXTID_1

15 / 16个ID系统94%

数据库	标识符	操作
CAS Registry Number	67-63-0	打开 →
PubChem CID	3776^[1]	打开 →
InChIKey	KFZMGEQAYNKOFK-UHFFFAOYSA-N^[1]	打开 →
InChI	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3^[1]
SMILES	CC(C)O^[1]
EC Number	200-661-7^[2]	打开 →
ChEMBL	CHEMBL582^[3]	打开 →
DrugBank	DB02325	打开 →
KEGG Compound	D00137	打开 →
HMDB	HMDB0000863	打开 →
ChemSpider	3644^[4]	打开 →
MeSH UID (NLM)	D019840	打开 →
UNII (FDA)	ND2M416302	打开 →
NSC Number (NCI)	135801	打开 →
WikiData QID	Q16392	打开 →

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

📚 科学参考文献（芝加哥作者-日期格式） (4 来源)

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

扩展参考文献 (4)

★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. 2026. "Review for "Tuning Ionically Cross-Linked Proton Exchange Membranes to Control Isopropanol Permeability and Ionomer Durability in Direct Isopropanol Fuel Cells.". https://doi.org/10.1039/d6ta04504a/v1/review2. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Martnez, Sonia, Edwards, Jos. 1981. "Thermodynamics of the isopropanol/n-hexane and isopropanol/n-heptane systems part II. NMR studies." Monatshefte fr Chemie 112 (6-7): 683-695. https://doi.org/10.1007/bf00899771. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Barraza, Raul, Edwards, Jose. 1981. "Thermodynamics of the isopropanol/n-hexane and isopropanol/n-heptane systems. Part III. Gas/liquid equilibrium." Monatshefte fr Chemie 112 (8-9): 925-933. https://doi.org/10.1007/bf00905064. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "isoPropyl alcohol (isopropanol).". https://doi.org/10.3403/30307203. 链接 [访问日期: 2026-09-23] CC0 (metadata)

📡 光谱学 — CAS 67-63-0MolGod_SPECHUB_MAIN

📊 光谱数据库 — 内联数据 9 来源 MolGod_SPECDB_2

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

IR IR (Infrared) — NIST WebBook

Public domain (US Federal)

▶ 点击加载光谱

🔗 来源

— 点

📚 NIST Chemistry WebBook, SRD 69

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

Public domain (US Federal)

▶ 点击加载光谱

🔗 来源

— 点

📚 NIST Standard Reference Database 1A

UV-Vis UV/Visible Absorption — NIST WebBook

Public domain (US Federal)

▶ 点击加载光谱

🔗 来源

— 点

📚 NIST Chemistry WebBook, SRD 69

¹H NMR NMR (¹H, ¹³C) — NMRShiftDB

CC-BY-SA 4.0

▶ 点击加载光谱

🔗 来源

— 点

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

MS (MoNA) MoNA — MassBank of North America

CC-BY 4.0

▶ 点击加载光谱

🔗 来源

— 点

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

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

Free for non-commercial

参考来源 — 无公共API。在外部数据库中打开：

🔗 IR/NMR/MS (SDBS) →

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

JP Monograph Japanese Pharmacopoeia — Monographs

Reference only

参考来源 — 无公共API。在外部数据库中打开：

🔗 JP Monograph →

📚 Japanese Pharmacopoeia 18th Edition (2021)

WHO INN WHO — International Nonproprietary Names

WHO Model Lists (free)

参考来源 — 无公共API。在外部数据库中打开：

🔗 WHO INN →

📚 WHO INN Programme

DOAJ DOAJ — Directory of Open Access Journals

OA journal index (mixed)

参考来源 — 无公共API。在外部数据库中打开：

🔗 DOAJ →

📚 DOAJ — doaj.org

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

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

IR — 傅里叶变换红外光谱

正在加载 IR — 傅里叶变换红外光谱…

MS — 质谱（EI 70eV）

正在加载 MS — 质谱（EI 70eV）…

δ (ppm)	多重性	积分	J (Hz)	归属
4.04	sept	1	6.1	CH (isopropyl)
2.16	s	1	—	OH (broad)
1.17	d	6	6.1	CH3 x 2

δ (ppm)	多重性	积分	J (Hz)	归属
64.10	s	—	—	CHOH
25.20	s	—	—	CH3 x 2

结构性质MolGod_STRUCT3D_1

正在加载结构数据...

❓ 常见问题 (3)MolGod_FAQ_1

What is 67-63-0?

67-63-0 (CAS 67-63-0) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).

有帮助吗？

What is the CAS number of 67-63-0?

The CAS number for 67-63-0 is 67-63-0. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.

有帮助吗？

How should 67-63-0 be stored?

67-63-0 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.

有帮助吗？

➕ 建议问题

下载结构文件MolGod_STRDL_1

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

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

来源：PubChem，美国国家医学图书馆（NIH）。 CID: 3776

🔄 浓度单位转换器实时 MolGod_UNITCONV_1

输入Isopropanol浓度（任意单位），其余将自动计算。

分子量： 60.10 g/mol · IUPAC Gold Book ↗

⚗️ 转换公式及引用（每个公式）

转换	分子式	准确度	来源
% (w/v) ↔ molarity	c (mol/L) = (% × 10) / MW	±0.5% rel. when density ≈ 1.0 g/mL	IUPAC (2019)
millimolar ↔ molar	c (mol/L) = mM × 10⁻³	Exact	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)	c = n/V = (m/MW)/V	±0.1% (depends on MW precision)	IUPAC (2019)
parts per million (mg/L) ↔ molarity	c (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous	±1% (density-independent for dilute solutions)	IUPAC (2019)
mg/mL ↔ molarity	c (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1	±0.2%	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarity	c (mol/L) = (g/L) / MW	±0.1% (depends on MW precision)	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarity	c (mol/L) = mmol/L × 10⁻³	Exact	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ Kelvin	T(K) = t(°C) + 273.15	±0.01 K (ITS-90 scale)	BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit	T(°F) = T(°C) × 9/5 + 32	±0.1 °F	Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity	c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL	±0.1% when ρ known to 3 decimals	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)

📚 参考文献（8个权威来源）

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

相似分子结构MolGod_SIMSTR_1

正在加载相似结构...

🧪 溶液制备向导 WIZARD MolGod_PREP_1

① 选择浓度

② 目标体积

③ 溶剂

计算依据： IUPAC Gold Book ↗, Merck ↗

计算化学MolGod_COMPCHEM_1

正在加载计算数据...

🛡️ 安全 — CAS 67-63-0MolGod_SAFEHUB_MAIN

数据限制说明。 本页安全信息仅供参考，不能替代完整的安全数据表（SDS）。使用产品前，请查阅制造商当前的安全数据表以及GHS/CLP指南。CLP分类适用于纯散装物质，不适用于商业制剂。

GHS/CLP分类——(EC) No 1272/2008法规 + UN GHS Rev. 9 (2021)。

⚠️ 危险 (Danger)

GHS02 易燃

GHS07 刺激性/有害

🚨 危险说明（H）

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

🛡 防范说明（P）

P210 — 远离热源、热表面、火花、明火和其他点火源。禁止吸烟。
P260 — 不要吸入粉尘/烟/气体/气雾/蒸气/喷雾。
P203 — 使用前取得、阅读并遵循所有安全说明书。

✓ 根据CLP法规(EC) 1272/2008附件VI的统一分类（官方、具有约束力的分类）。索引号：603-117-00-0。

参考文献（芝加哥格式）： European Chemicals Agency. "propan-2-ol; isopropyl alcohol; isopropanol, Index No. 603-117-00-0." 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.

⚠ IARC — 组 3: 对人类致癌性无法分类（经IARC评估）. (IARC/WHO对致癌性证据的独立评估 — 补充上述CLP分类。)

参考文献（芝加哥格式）： IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 67-63-0. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

来自本地MOL-GOD列表（快照）的分类 — 未与当前IARC列表核实。验证

翻译：CLP 法规 (EC) 1272/2008，附件 III 和 IV。数据：PubChem/NLM。

📚 综合科学参考文献 — Chicago Author-Date 10 来源

从所有Safety Hub选项卡收集的参考文献。CAS号： 67-63-0 · PubChem ↗

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

具有自身参考文献的选项卡（紧急情况、个人防护装备、储存、废物）在其各自章节中包含额外的书目条目。

📈 分析统计（t检验·RSD·Grubbs·Q-Dixon） ICH Q2

粘贴一系列重复测量结果（CSV或每行一个数字）。计算器将计算平均值、标准差和95%置信区间，并检测异常值（Grubbs + Dixon Q）。

测量结果：

分隔符：逗号、空格、制表符、换行。至少3个测量值。

📐 统计公式

x̄ = Σxᵢ / n — 算术平均值
s² = Σ(xᵢ - x̄)² / (n-1) — 样本方差
s = √s² — 标准差
RSD% = (s / x̄) × 100% — 相对标准差
CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
G = |xᵢ - x̄| / s — Grubbs检验
Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

来源：ICH Q2(R2) 分析方法验证 · ICH PDF ↗

🧪 缓冲液配方计算器 唯一

从 20 种常用缓冲体系列表中选择 → 输入目标 pH → 获得精确配方，包括称量质量。

步骤 1：选择缓冲体系

📜 配方历史记录（最近 10 条）

药物状态

Lek zatwierdzony (Faza 4)

I期

II期

III期

已批准

已获监管机构批准上市。

ChEMBL CHEMBL582 ↗

扩展参考文献 (4)

★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. 2026. "Review for "Tuning Ionically Cross-Linked Proton Exchange Membranes to Control Isopropanol Permeability and Ionomer Durability in Direct Isopropanol Fuel Cells.". https://doi.org/10.1039/d6ta04504a/v1/review2. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Martnez, Sonia, Edwards, Jos. 1981. "Thermodynamics of the isopropanol/n-hexane and isopropanol/n-heptane systems part II. NMR studies." Monatshefte fr Chemie 112 (6-7): 683-695. https://doi.org/10.1007/bf00899771. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Barraza, Raul, Edwards, Jose. 1981. "Thermodynamics of the isopropanol/n-hexane and isopropanol/n-heptane systems. Part III. Gas/liquid equilibrium." Monatshefte fr Chemie 112 (8-9): 925-933. https://doi.org/10.1007/bf00905064. 链接 [访问日期: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "isoPropyl alcohol (isopropanol).". https://doi.org/10.3403/30307203. 链接 [访问日期: 2026-09-23] CC0 (metadata)

📅 项目规划器——实验室实验管理器 新品

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

🧪 溶解性和溶剂兼容性 MolGod_SOLUB_1

分子

Isopropanol

分子式

C3H8O

logP (XLogP3)

0.30

摩尔质量（g/mol）

60.10

极性

中等

⚠️ HSP估算（文献/基团贡献法）。指示性数据——不能替代实验研究。

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

溶剂	兼容性	Ra	GC-MS	HPLC	应用	参考文献
Water (H₂O)	miscible	27.7	✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	+ 良好	4.0	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	~ 平均	8.7	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	~ 平均	10.4	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	− 差	15.8	✗ Nie	B (RP) (RP)	HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis	Aguilar, M.I. ↗NIST ↗CRC ↗Snyder & Kirkland ↗Reichardt 2011 ↗GESTIS ↗
DMSO	− 差	13.1	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	~ 平均	8.6	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	− 差	11.4	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	− 差	11.8	✓ Tak	N/A (toxic) (N/A)	NMR (CDCl3)lipid extraction (Folch method)NP-TLC	IARC Monographs ↗NIST ↗IARC 73 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Hexane	− 差	17.6	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	− 差	15.8	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

来源： PubChem (NIH) · Hansen Solubility Database

📚 溶剂科学参考文献（芝加哥作者-日期格式）——点击展开

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

Water (H₂O)

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

Ethanol (EtOH)

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

Methanol (MeOH)

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

Acetone

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

Acetonitrile (ACN)

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

DMSO

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

THF

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

DCM (CH₂Cl₂)

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

Chloroform (CHCl₃)

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

n-Hexane

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

Toluene

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

溶解性理论（应用于相容性预测）：

Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP三元组（dD, dP, dH）+ Ra公式。
Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — 250+溶剂的完整表格数据集（ε、μ、供体数、受体数）。
PubChem Compound Database — CAS 67-63-0 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

🌐 Hansen Solubility Sphere (3D)

越靠近分子（红色球体），溶剂越好。 · 高级：标签+网格+坐标轴+脉冲。

您的分子

Dobra (Ra < R₀)

Graniczna (Ra < 1,5×R₀)

Poor (Ra ≥ 1.5×R₀)

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

📚 Data sources HSP + Ra

et al.. (2024). "Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach.". https://doi.org/10.1080/07391102.2023.2217922 [DOI ↗]
et al.. (2023). "Novel phenoxy-((phenylethynyl) selanyl) propan-2-ol derivatives as potential anticancer agents.". https://doi.org/10.1186/s13065-023-01076-0 [DOI ↗]
et al.. (2023). "Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity.". https://doi.org/10.1186/s13065-023-01037-7 [DOI ↗]
et al.. (2022). "Cardioprotective Effects of 1-(3,6-Dibromo-carbazol-9-yl)-3-Phenylamino-Propan-2-Ol in Diabetic Hearts via Nicotinamide Phosphoribosyltransferase Activation.". https://doi.org/10.1124/jpet.122.001122 [DOI ↗]
et al.. (2020). "Enantiodivergent syntheses of (+)- and (-)-1-(2,6-dimethylphenoxy)propan-2-ol: A way to access (+)- and (-)-mexiletine from D-(+)-mannitol.". https://doi.org/10.1016/j.carres.2019.107892 [DOI ↗]
et al.. (2020). "Discovery of a multipotent chaperone, 1-(2,6-Difluorobenzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)-propan-2-ol with the inhibitory effects on the proliferation of prion, cancer as well as influenza virus.". https://doi.org/10.1080/19336896.2020.1714372 [DOI ↗]
et al.. (2019). "Isolation of 1-(3',4'-Dihydroxyphenyl)-3-(2″,4″,6″-trihydroxyphenyl)-propan-2-ol from Grape Seed Extract and Evaluation of its Antioxidant and Antispasmodic Potential.". https://doi.org/10.3390/molecules24132466 [DOI ↗]
et al.. (2019). "Effect of Co-Inoculation with Saccharomyces cerevisiae and Lactic Acid Bacteria on the Content of Propan-2-ol, Acetaldehyde and Weak Acids in Fermented Distillery Mashes.". https://doi.org/10.3390/ijms20071659 [DOI ↗]
Hansen Solubility Database — hansen-solubility.com
PubChem — pubchem.ncbi.nlm.nih.gov

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

Hansen Solubility Parameters:

δD: 15.8 MPa^0.5

δP: 6.1 MPa^0.5

δH: 16.4 MPa^0.5

⚗️ 检查反应兼容性 MolGod_RXNCOMP_1

健康： 1/4

易燃性： 3/4

反应性： 0/4

根据NFPA 704 / 由H代码计算

检查Isopropanol是否与另一种试剂兼容

📦 储存兼容性矩阵

	酸类	碱	氧化剂	易燃	毒性	Gazy
酸类	✓	✗	✗	✗	⚠	✗
碱	✗	✓	⚠	⚠	⚠	⚠
氧化剂	✗	⚠	✓	✗	⚠	✗
易燃	✗	⚠	✗	✓	⚠	✗
毒性	⚠	⚠	⚠	⚠	✓	⚠
Gazy	✗	⚠	✗	✗	⚠	✓

✓ 可一起储存 · ⚠ 谨慎 · ✗ 禁止一起储存 · OSHA Chemical Segregation ↗

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

🧮 实验室计算器（8个） MolGod_LABCALC_1

ppm→mg/L

温度 C↔F↔K

已验证的配方： IUPAC Gold Book ↗, DOI ↗

📊 光谱数据库 MolGod_SPECDB_3

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

📋 实验室方案生成器 MolGod_PROTOCOL_1

目标浓度

体积（mL）

姓名首字母

方案基于以下内容生成： GHS SDS, Aldrich Lab Guide ↗

🏷️ 标签生成器（QR码） MolGod_LABEL_1

浓度

制备日期

姓名首字母

Deskryptory Lipinskiego (struktura)

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

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

✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=60)✗ REOS (MW=60)✓ Lead-like Ro3

属性	值	评级
吸收（GI）	高	✓
血脑屏障通透性	是（可透过）
生物利用度（Daina 2017）	55%
CYP450概况	CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS警告	0	✓
Brenk警告	0	✓
pKa (pH 7.4)	7 (heuristic)
hERG（心脏毒性）	✓ 否
P-gp底物	—
Ames致突变性	✓ 否
DILI（肝毒性）	—
LogS（水溶性）	—

来源（ADMET方法学）

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.
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Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
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Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
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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.
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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.
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et al.. (2023). "Novel phenoxy-((phenylethynyl) selanyl) propan-2-ol derivatives as potential anticancer agents.". https://doi.org/10.1186/s13065-023-01076-0
et al.. (2023). "Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity.". https://doi.org/10.1186/s13065-023-01037-7
et al.. (2022). "Cardioprotective Effects of 1-(3,6-Dibromo-carbazol-9-yl)-3-Phenylamino-Propan-2-Ol in Diabetic Hearts via Nicotinamide Phosphoribosyltransferase Activation.". https://doi.org/10.1124/jpet.122.001122
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et al.. (2020). "Discovery of a multipotent chaperone, 1-(2,6-Difluorobenzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)-propan-2-ol with the inhibitory effects on the proliferation of prion, cancer as well as influenza virus.". https://doi.org/10.1080/19336896.2020.1714372
et al.. (2019). "Isolation of 1-(3',4'-Dihydroxyphenyl)-3-(2″,4″,6″-trihydroxyphenyl)-propan-2-ol from Grape Seed Extract and Evaluation of its Antioxidant and Antispasmodic Potential.". https://doi.org/10.3390/molecules24132466
et al.. (2019). "Effect of Co-Inoculation with Saccharomyces cerevisiae and Lactic Acid Bacteria on the Content of Propan-2-ol, Acetaldehyde and Weak Acids in Fermented Distillery Mashes.". https://doi.org/10.3390/ijms20071659
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PubMed PMID nchem.180-comp6. (Metadata fetch failed.) ↗
PubMed PMID nchem.651-comp3g. (Metadata fetch failed.) ↗
PubMed PMID nchem.1198-compIPA. (Metadata fetch failed.) ↗
PubMed PMID nchem.2586-comp2c. (Metadata fetch failed.) ↗
PubMed PMID NCHEM-22010110B-compS1uu. (Metadata fetch failed.) ↗
PubMed PMID NCHEM-19112277-compS1. (Metadata fetch failed.) ↗
PubMed PMID NATSYNTH-21070105C-comp3m. (Metadata fetch failed.) ↗
PubMed PMID PubChem. (Metadata fetch failed.) ↗
et al. 2026. "Discovery, Optimization, and Biological Evaluation of Novel (1,2,4-Triazol-1-yl)propan-2-ol Derivatives as Potent Demethylation Inhibitors." DOI: 10.1021/acs.jafc.6c05380. [DOI ↗]
et al. 2024. "Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach." DOI: 10.1080/07391102.2023.2217922. [DOI ↗]
et al. 2023. "Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity." DOI: 10.1186/s13065-023-01037-7. [DOI ↗]
et al. 2020. "Enantiodivergent syntheses of (+)- and (-)-1-(2,6-dimethylphenoxy)propan-2-ol: A way to access (+)- and (-)-mexiletine from D-(+)-mannitol." DOI: 10.1016/j.carres.2019.107892. [DOI ↗]
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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.
Levitt, David. 2024. "Pharmacokinetics/pharmacodynamics of glucocorticoids: modeling the glucocorticoid receptor dynamics and dose/response of commonly prescribed glucocorticoids." ADMET and DMPK. https://doi.org/10.5599/admet.2414. [DOI ↗]
Notario, Dion, Munzir, Angela Marietha, Novella, Yulina, Hananta, Linawati. 2024. "Impact of lactoferrin supplementation on cotrimoxazole pharmacokinetics: A preliminary clinical investigation." ADMET and DMPK. https://doi.org/10.5599/admet.2358. [DOI ↗]
ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
Sridharan, Kannan, Al Banna, Rashed, Husain, Aysha. 2021. "Evaluation of pharmacokinetics of warfarin from validated pharmacokinetic-pharmacodynamic model." ADMET and DMPK. https://doi.org/10.5599/admet.909. [DOI ↗]
Cabana, Bernard E.. 1984. "Bioavailability and Pharmacokinetics in Drug Development." Pharmacokinetics: 113-132. https://doi.org/10.1007/978-1-4613-2799-8_12. [DOI ↗]
Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗

🧪 溶液配制助手（Smart Prep） MolGod_PREP_2

输入您要制备的内容——我将生成SOP

示例如下——点击插入：

预设配方：

📚 科学文献概览 — CAS 67-63-0MolGod_LITHUB_MAIN

⭐ 关键发现（科学文献） 18 出版物

🏆 CAS 67-63-0 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.

#1

Antifungal activity of Co(II) and Cu(II) complexes containing 1,3-bis(benzotriazol-1-yl)-propan-2-ol on the growth and virulence traits of fluconazole-resistant Candida species: synthesis, DFT calculations, and biological activity.

et al. (2023) · BMC Chemistry

重要性： 近期（2023） · open access

SCORE 9.95 机制 Citations: 9 Open Access DOI ↗ PubMed ↗
#2

Cardioprotective Effects of 1-(3,6-Dibromo-carbazol-9-yl)-3-Phenylamino-Propan-2-Ol in Diabetic Hearts via Nicotinamide Phosphoribosyltransferase Activation.

et al. (2022) · The Journal of Pharmacology and Experimental Therapeutics

重要性： Open access

SCORE 9.46 机制 Citations: 15 Open Access DOI ↗ PubMed ↗
#3

A new member of a class of rod-like Mn12 single molecule magnets using 2-(pyridine-2-ly)propan-2-ol.

et al. (2019) · RSC Advances

重要性： Open access

SCORE 7.45 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
#4

Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methyl-propan-2-ol.

Aveary R. Menze; Jefferson P. Sinnott; Alexander Y. Nazarenko (2017) · Acta Crystallographica Section E Crystallographic Communications

重要性： Open access

SCORE 7.38 机制 Citations: 2 Open Access DOI ↗ PubMed ↗
#5

Crystal structure of 1,3-bis-[(E)-4-meth-oxy-benzyl-idene-amino]-propan-2-ol.

et al. (2016) · Acta Crystallographica Section E Crystallographic Communications

重要性： Open access

SCORE 7.08 机制 Citations: 2 Open Access DOI ↗ PubMed ↗
#6

Novel phenoxy-((phenylethynyl) selanyl) propan-2-ol derivatives as potential anticancer agents.

et al. (2023) · BMC Chemistry

重要性： 近期（2023） · open access

SCORE 7.05 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
#7

Crystal structure of 1,3-bis-[(E)-benzyl-idene-amino]-propan-2-ol.

et al. (2017) · Acta Crystallographica Section E Crystallographic Communications

重要性： Open access

SCORE 6.85 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
#8

Discovery, Optimization, and Biological Evaluation of Novel (1,2,4-Triazol-1-yl)propan-2-ol Derivatives as Potent Demethylation Inhibitors.

et al. (2026) · Journal of Agricultural and Food Chemistry

重要性： 近期（2026）

SCORE 6.4 机制 DOI ↗ PubMed ↗
#9

Effect of Co-Inoculation with Saccharomyces cerevisiae and Lactic Acid Bacteria on the Content of Propan-2-ol, Acetaldehyde and Weak Acids in Fermented Distillery Mashes.

et al. (2019) · International Journal of Molecular Sciences

重要性： Open access

SCORE 6.38 机制 Citations: 2 Open Access DOI ↗ PubMed ↗
#10

Solvent-driven Radiolytic Transformation of Hcb in Propan-2-ol Under Gamma Irradiation

et al. (2026)

重要性： 近期（2026） · open access

SCORE 6.25 机制 Open Access DOI ↗
#11

Discovery of a multipotent chaperone, 1-(2,6-Difluorobenzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)-propan-2-ol with the inhibitory effects on the proliferation of prion, cancer as well as influenza virus.

et al. (2020) · Prion

重要性： Open access

SCORE 6.15 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
#12

Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach.

et al. (2024) · Journal of Biomolecular Structure and Dynamics

重要性： 近期（2024）

SCORE 6.1 机制 Citations: 4 DOI ↗ PubMed ↗
#13

Crystal structure of di-bromido-tetra-kis(propan-2-ol-κO)nickel(II).

et al. (2015) · Acta Crystallographica Section E Crystallographic Communications

重要性： Open access

SCORE 5.35 机制 Open Access DOI ↗ PubMed ↗
#14

Hydrogen bonding and percolation in propan-2-ol -- water liquid mixtures: X-ray diffraction experiments and computer simulations

Szilvia Pothoczki, Ildikó Pethes, László Pusztai et al. (2020) · arXiv (2001.11923v1)

重要性： Open access

SCORE 5.25 机制 Open Access DOI ↗
#15

Enantiodivergent syntheses of (+)- and (-)-1-(2,6-dimethylphenoxy)propan-2-ol: A way to access (+)- and (-)-mexiletine from D-(+)-mannitol.

et al. (2020) · Carbohydrate Research

重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。

SCORE 5.1 机制 Citations: 4 DOI ↗ PubMed ↗
#16

Excess molar enthalpies of (propan-1-ol or propan-2-ol + acetonitrile), (propan-1-ol or propan-2-ol + chlorobenzene), and (propan-1-ol or propan-2-ol + acetonitrile + chlorobenzene) at 298.15 K

Isamu Nagata, Kazuhiro Tamura (1988) · The Journal of Chemical Thermodynamics

重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。

SCORE 4.19 机制 Citations: 24 DOI ↗
#17

Excess molar enthalipies of (propan-1-ol + butan-2-one) and of (propan-1-ol or propan-2-ol + butan-2-one + benzene) at the temperature 298.15 K

Kazuhiro Tamura, Isamu Nagata (1991) · The Journal of Chemical Thermodynamics

重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。

SCORE 3.24 机制 Citations: 11 DOI ↗
#18

Excess Molar Volumes of 1,3-Diethyl Propanedioate with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-2-ol, 2-Methyl-propan-1-ol, and Pentan-1-ol at T = (288.15, 298.15, 313.15, and 328.15) K

Yihe Wang, Weidong Yan (2010) · Journal of Chemical & Engineering Data

重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。

SCORE 2.71 机制 Citations: 7 DOI ↗

Tag	TF	DF	IDF	Score
propan-	27	13	1.305	35.245
propan- propan-	5	3	2.558	17.907
derivatives	7	4	2.335	16.345
propan- derivatives	4	2	2.846	15.937
crystal structure	4	4	2.335	13.076
propan- butan-	3	2	2.846	11.952
-propan-	5	4	2.335	11.675
title	5	4	2.335	11.675
novel	4	2	2.846	11.383
activity	4	2	2.846	11.383

🔬 HPLC — 方法与参数 — CAS 67-63-0MolGod_HPLCHUB_MAIN

📈 HPLC梯度——优化器（LSS）模板

基于PubChem XLogP3 + LSS（Snyder等人，2010，第9章）的梯度。

色谱柱: C18
缓冲液: phosphate
流速: 1 mL/min
logP: 0.3 (PubChem XLogP3)
斜率: 7% → 95% B, 10 min
总分析时间: 23 min

t (min)	%A	%B	flow (mL/min)	备注
0	93	7	1	开始（平衡）
2	93	7	1	初始保持结束
12	5	95	1	LSS 梯度结束
17	5	95	1	色谱柱清洗
18	93	7	1	返回初始条件
23	93	7	1	再平衡

📚 科学参考文献（芝加哥作者-日期格式）

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

REST: /wp-json/molgod/v1/hplc/gradient/67-63-0

📐 色谱柱尺寸 — van Deemter 计算器 N=12,466

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

尺寸	150 × 4.6 mm, 5 µm
理论塔板数 (N)	12,466
u_opt 时的 N	12,500
HETP（理论塔板高度，当前）	12.032 µm
最小 HETP	12 µm
线速度 (u)	0.1003 cm/s
u_opt (van Deemter)	0.12 cm/s
背压 (ΔP)	42.1 bar
分析时间（死体积）	2.49 min

📚 科学参考文献（芝加哥作者-日期格式）

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

REST: /wp-json/molgod/v1/hplc/column/67-63-0

🧪 流动相——相容性矩阵互溶

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

检测器: UV — 与两种溶剂均兼容.

📚 科学参考文献（芝加哥作者-日期格式）

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

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

完整HPLC方法指南同行评审

分子特定场景、故障排除和文献参考

Molecular Predictor

The predicted parameters for this molecule (CAS 67-63-0) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

1.95 min

Range: 1.37 – 2.54

confidence: low

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

UV λ_max

210 nm

confidence: medium

No strong chromophore detected → 210 nm uniwersalne

Concentration

0.5 mg/mL

= 8.319 mM

confidence: high

Safe linear range detektora UV (nie przekroczy 1.5 AU)

Buffer pH

Range: 1.5 – 2.5

confidence: medium

Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)

Injection Volume

20 μL

confidence: medium

Smaller volume for larger molecules (avoiding peak broadening)

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

1. 流动相选择溶剂、纯度、购物清单

化学家的真实问题

First column connection — no leak

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

我们的解决方案

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

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

Consumption Calculator

样品数量：

Flow Rate (mL/min):

Runtime (min):

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

Shopping List

One-click add to cart

交互式计算器

样品数量：

Flow Rate (mL/min):

Runtime (min):

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

Deep Education

理解流动相化学

Why Acetonitrile vs Methanol?

Property	Acetonitrile (ACN)	Methanol (MeOH)
Viscosity (20°C)	0.37 cP	0.59 cP (+59%)
Back Pressure	~150 bar	~210 bar (+40%)
UV Cutoff	190 nm	205 nm
Elution Strength	Stronger	Weaker
Price (typical)	115 PLN/L	70 PLN/L (-39%)

Van Deemter Equation Impact

H = A + B/u + Cu

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

Buffer Selection: Why NH₄HCO₃?

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

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

Cost Savings Calculator

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

Samples per quarter

Chemist hourly rate (PLN)

Column price (PLN)

1. Solwenty — ACN vs MeOH

—

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

2. Kolumna — z guard vs bez

—

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

3. Method development — SOP vs scratch

—

	Nasza (SOP template)	Custom dev
Initial setup	1 h (use template)	40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)	8 h	24 h
Dokumentacja	2 h (edit template)	16 h
Ryzyko OOS w Q1	~2%	~15%
Total (jednorazowo)	—	—

4. Fast gradient (high-throughput) — ROI

—

	Fast (5 min)	Standard (23 min)
Runtime/sample	5 min	23 min
Samples/8h shift	—	—
Shifts potrzebnych	—	—
Koszt pracy	—	—
Savings	—	—

Total annual savings: —

常见问题

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

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

Source: r/chemistry

ACN vs MeOH — which to choose? +

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

Source: Chromatography Forum

Dla propan-2-ol (logP=) — ACN czy MeOH? +

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=60.10, CAS 67-63-0) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

Can I use distilled water instead of HPLC grade? +

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

Source: ResearchGate

2. 梯度优化 Timeline, slope, retention control

Gradient Problem From The Lab

Selectivity by changing the buffer

You have 3 critical peak pairs. Phosphate pH 3 gives Rs=1.4. You need to reach 2.0. Change the pH or the buffer type?

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

#	Time	%B start	%B end	Duration	Slope (Δ%B/min)	Step

Slope & Dwell Volume Test

Flow rate (mL/min)

Gradient time (min)

%B start

%B end

—

Slope (Δ%B/min)

—

Gradient volume (mL)

—

Dwell vol estimate (mL)

—

k*·t₀ (dla Rs)

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

Snyder-Dolan LSS Model

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

常见问题

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

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

Source: LCGC

Dlaczego linear gradient a nie step? +

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

Source: Snyder Seminar

Jakie Rt przewidywane dla propan-2-ol na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla propan-2-ol (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

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

Column Choice Dilemma

Your First HPLC Analysis Ever

Jesteś na 2. roku chemii. Professor powiedział: "Przeanalizuj tę próbkę kwasu benzoesowego". Nigdy nie używałaś HPLC. W labie stoi Agilent 1260, ale nikt nie wie jak go włączyć.

Recommended Columns

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

Waters XBridge C18

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

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

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

常见问题

Dla MW=60.10 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=60.10 (CAS 67-63-0) use a standard C18 100 Å column.

Source: Phenomenex Guide

Co to guard column i czy warto? +

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

Source: Agilent App Notes

C18 vs C8 — which one when? +

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

Source: Phenomenex Knowledge

4. 检测设置 UV wavelength, bandwidth, response

Detection Gotcha

First gradient — what to do step by step

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

DAD Settings

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

Alternative Detectors

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

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

Validation Reality Check

Auto-dilution dla high-range samples

80% of samples in spec, 20% out-of-range (>120%). Manual re-dilution = 2h per day. How to automate it with the autosampler?

USP <621> + ICH Q2(R1) Criteria

Parameter	Acceptance	Formula
Resolution (Rs)	≥ 2.0	2(t_R2 − t_R1) / (w₁ + w₂)
Tailing factor (Tf)	≤ 1.5	W_0.05 / (2·f)
Plates (N)	≥ 5000	16·(t_R / w)²
RSD (6 injections)	≤ 2.0%	σ / μ × 100%
Linearity (R²)	≥ 0.9990	80–120% spec, 5 levels

Pre-Flight SST Checklist

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

Regulatory Compliance

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

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

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

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

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

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

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

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

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

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

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

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

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

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

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

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

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

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

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

Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

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

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

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

⏰ 5 min warm-up ✓ 90% success rate

Wrong wavelength (254 nm vs 210 nm) 40%

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

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

⏰ 2 min ✓ 90% success rate

UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

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

⏰ 5 min ✓ 95% success rate

Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

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

⏰ 10 min ✓ 85% success rate

Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

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

⏰ 15 min 💵 200 PLN ✓ 75% success rate

Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

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

✓ 80% success rate

Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate

Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate

Column worn out 20%

Diagnoza: Number of injections? >2000?

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

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate

Overloading (too much sample) 10%

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

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

⏰ 5 min ✓ 90% success rate

常见问题

What if Rs=1.9 (fail)? +

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

Source: FDA Guidance

Co to system suitability test (SST)? +

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

Source: USP Online

Spec limits for propan-2-ol — how to set them? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla propan-2-ol (CAS 67-63-0) 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. 样品制备 Dilution, filtration, storage

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

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

Why Filter 0.22 μm?

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

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

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

事后分析 — 真实失败案例经验教训

真实化学家的失误 — 发生了什么、什么有帮助、要避免什么。

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5

发生了什么：

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

💡 Lekcja:

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

48 godzin stracone na niewidoczne piki

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

发生了什么：

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

💡 Lekcja:

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

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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 67-63-0). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.