n-Heksan 10 g, CAS 110-54-3 — etykieta produktu chemicznego

n-Heksan 10 g

EU SVHCMolGod评分：主要

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MolGod_SDSCARD_1
REACH 2020/878
v6 · 31.07.2026
SKU: SDS-110-54-3-10G Kategoria:
🧬 3D分子可视化器
正在加载分子...
3D模型HEXANE，CAS 110-54-3，分子式C6H14, 摩尔质量 86.18 g/mol

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

化学概述: HEXANEMolGod_OVERVIEW_1
分子式C6H14[1]
分子量86.18 g/mol[1]
熔点-95.32 °C[1][2]
沸点68.73 °C (760 mmHg)[1][2]
密度0.6606 g/cm³[1][2]
LogP（亲脂性）3.9[1]
IUPAC名称hexane[1]
SMILESCCCCCC[1]
InChIKeyVLKZOEOYAKHREP-UHFFFAOYSA-N[1]

同义词: HEXANE · n-Hexane · 110-54-3 · Skellysolve B · Esani

数据来源： PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
最后更新： 2026-06-22

📚 科学参考文献（芝加哥作者-日期格式） (2 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 分子式 · 分子量 · 熔点 · 沸点 · 密度 · LogP（亲脂性） · IUPAC名称 · SMILES · InChIKey
  2. 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: 熔点 · 沸点 · 密度
📊 物理化学性质

快速参考

化学式： C6H14
分子量： 86.18 g/mol
CAS号： 110-54-3
外观： 液体
气味： 类似汽油的气味

详细性质

Uzupełnienie tabeli „Właściwości fizykochemiczne (baza danych)” poniżej — powtórzone wartości pokazujemy tylko raz.

属性 值 单位 条件 来源
折射率（nD） 1.3749 20 °C, D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 高级属性

化学标识符

SMILES: CCCCCC

数据来源： Reid, Prausnitz, Poling 4th ed. (1987) (ISBN 9780070517998)

最后更新： 未确认

物质监管状态
该化合物： 出现在SVHC候选清单中（REACH第59条）. 清单： EU/SVHC. 监管信息——不限制在本店购买。
🧮 化学计量计算器MolGod_STOICH_1
🔍 外部标识符MolGod_EXTID_1
12 / 16个ID系统75%
数据库标识符操作
CAS Registry Number110-54-3打开 →
PubChem CID8058[1]打开 →
InChIKeyVLKZOEOYAKHREP-UHFFFAOYSA-N[1]打开 →
InChIInChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3[1]
SMILESCCCCCC[1]
EC Number203-777-6[2]打开 →
KEGG CompoundC11271打开 →
HMDBHMDB0029600打开 →
ChemSpider7767[3]打开 →
UNII (FDA)2DDG612ED8打开 →
NSC Number (NCI)68472打开 →
WikiData QIDQ150440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） (3 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ applies to: EC Number
  3. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ applies to: ChemSpider
📡 光谱学 — CAS 110-54-3MolGod_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

数据仅获取一次（JCAMP-DX 解析器），并保存在插件的本地数据库中。不重复下载，再次打开时不查询 NIST。遵守许可（仅发布深层链接和自有可视化）。

🔬 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）…

📐 理化性质（数据库） 22 字段 MolGod评分：主要
属性 值 单位 条件 来源
熔点 -95.32 [1][2] °C 1 atm Reid, Prausnitz, Poling 4th ed. (1987)
沸点 68.73 [1][2] °C 760 mmHg Reid, Prausnitz, Poling 4th ed. (1987)
水溶性 0.013 g/L 25°C Reid, Prausnitz, Poling 4th ed. (1987)
密度 (ρ) 0.6606 [1][2] g/cm³ 25°C Reid, Prausnitz, Poling 4th ed. (1987)
折射率 (n_D) 1.3749 — 20°C, sodium D Reid, Prausnitz, Poling 4th ed. (1987)
黏度 (η) 0.3 cP 25°C Reid, Prausnitz, Poling 4th ed. (1987)
蒸气压 152 [1] mmHg 25°C Reid, Prausnitz, Poling 4th ed. (1987)
闪点 -22 [2] °C closed cup No primary source
自燃温度 234 °C in air No primary source
logP (辛醇/水) 3.9 [2][3] — No primary source
logD (pH 7) 3.9 — pH 7 Reid, Prausnitz, Poling 4th ed. (1987)
介电常数 (ε) 1.89 — Reid, Prausnitz, Poling 4th ed. (1987)
表面张力 17.89 mN/m Reid, Prausnitz, Poling 4th ed. (1987)
比热容 (cp) 2.26 J/(g·K) Reid, Prausnitz, Poling 4th ed. (1987)
热导率 (k) 0.124 W/(m·K) Reid, Prausnitz, Poling 4th ed. (1987)
偶极矩 (μ) 0.08 D Reid, Prausnitz, Poling 4th ed. (1987)
ΔH 汽化 31.56 kJ/mol Reid, Prausnitz, Poling 4th ed. (1987)
ΔH 熔化 13.08 kJ/mol at mp Reid, Prausnitz, Poling 4th ed. (1987)
临界温度 (Tc) 234.5 °C critical point Reid, Prausnitz, Poling 4th ed. (1987)
临界压力 (Pc) 30.3 bar critical point Reid, Prausnitz, Poling 4th ed. (1987)
偏心因子 (ω) 0.301 — Pitzer Reid, Prausnitz, Poling 4th ed. (1987)
乙醇溶解度 miscible — opis jakościowy (bez wartości liczbowej) Reid, Prausnitz, Poling 4th ed. (1987)
📚 科学参考文献（芝加哥作者-日期格式） (3 来源)
  1. 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: 熔点 · 沸点 · 密度 (ρ) · 蒸气压
  2. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 熔点 · 沸点 · 密度 (ρ) · 闪点 · logP (辛醇/水)
  3. 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。

🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入HEXANE浓度（任意单位），其余将自动计算。

分子量： 86.18 g/mol · IUPAC Gold Book ↗

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

🔬 纯度检查指南 质量控制

使用标准化分析方法验证试剂纯度。选择下方的测试方法并输入您的测量结果，系统将自动计算。

🛡️ 安全 — CAS 110-54-3MolGod_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
GHS02 易燃
GHS07 — 刺激性/有害
GHS07 刺激性/有害
GHS08 — 健康危害
GHS08 健康危害
GHS09 — 环境危害
GHS09 环境危害

🚨 危险说明（H）

  • H225 — 高度易燃液体和蒸气
  • H361f — 怀疑对生育能力造成伤害
  • H304 — 吞咽并进入呼吸道可能致命
  • H336 — 可引起昏睡或眩晕
  • H373 — 长期或反复接触可能对器官造成伤害(说明已知的所有受影响器官) (说明接触途径――如已确证无其他接触途径造成这一危害)
  • H315 — 造成皮肤刺激
  • H411 — 对水生生物有毒并具有长期持续影响

🛡 防范说明（P）

  • P201 — 使用前取得专用说明。
  • P202 — 在阅读并明了所有安全措施前切勿搬动。
  • P210 — 远离热源、热表面、火花、明火和其他点火源。禁止吸烟。
  • P233 — 保持容器密闭。
  • P240 — 货箱和装载设备接地并等势联接。
  • P260 — 不要吸入粉尘/烟/气体/气雾/蒸气/喷雾。
  • P264 — 作业后彻底清洗手部[和……]。
  • P271 — 只能在室外或充分通风的情况下使用。
  • P273 — 避免释放到环境中。
  • P280 — 戴防护手套/穿防护服/戴防护眼罩/戴防护面具/戴听力保护装置……
  • P301+P310 — 如误吞咽：: 立即呼叫中毒急救中心/医生/……
  • P302+P352 — 如皮肤沾染：: 用水充分清洗/……
  • P303+P361+P353 — 如皮肤(或头发)沾染：: 立即脱掉所有沾染的衣服。; 用水清洗患处【或淋浴】
  • P304+P340 — 如误吸入：: 将人转移到空气新鲜处，保持呼吸舒适体位。
  • P308+P313 — 如已接触或有疑虑：: 求医/就诊。
  • P312 — 如感觉不适，呼叫中毒急救中心/医生/……
  • P314 — 如感觉不适，须求医/就诊。
  • P331 — 不得诱导呕吐。
  • P332+P313 — 如发生皮肤刺激：: 求医/就诊。
  • P370+P378 — 如起火：: 使用……灭火。
  • P391 — 收集溢出物。
  • P403+P235 — 存放于通风良好处。: 保持低温。
  • P403+P233 — 存放于通风良好处。: 保持容器密闭。
  • P405 — 存放处须加锁。
  • P501 — 处置内装物/容器……

✓ 根据CLP法规(EC) 1272/2008附件VI的统一分类（官方、具有约束力的分类）。 索引号：601-037-00-0。

参考文献（芝加哥格式）： European Chemicals Agency. "n-hexane, Index No. 601-037-00-0." 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.

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： 110-54-3 · PubChem ↗

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

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

📈 分析统计（t检验·RSD·Grubbs·Q-Dixon） ICH Q2

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

分隔符：逗号、空格、制表符、换行。至少3个测量值。
📐 统计公式
  • x̄ = Σxᵢ / n — 算术平均值
  • s² = Σ(xᵢ - x̄)² / (n-1) — 样本方差
  • s = √s² — 标准差
  • RSD% = (s / x̄) × 100% — 相对标准差
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs检验
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

来源：ICH Q2(R2) 分析方法验证 · ICH PDF ↗

🧪 缓冲液配方计算器 唯一
参考文献： pKa值来自 Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

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

步骤 1：选择缓冲体系

📜 配方历史记录（最近 10 条）
🚚 运输分类（ADR / IATA / IMDG） UN 1208
UN编号
UN 1208
Hexanes
Flammable Neurotoxic
来源: ADR 2025 Tabela A (adr_dangerous_goods.json)

🛣️ ADR 公路运输

类别:
3
包装组:
II
运输名称:
Hexanes
隧道代码:
(D/E)
Limited Quantity (L):
1

✈️ IATA 航空运输

类别:
3
包装说明:
353 / 364
最大数量（PAX）:
1 L
最大数量 (CAO):
60 L

🚢 IMDG 海运

类别:
3
EmS Code:
F-E, S-D

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

🧪 溶解性和溶剂兼容性 MolGod_SOLUB_1
分子
HEXANE
分子式
C6H14
logP (XLogP3)
3.90
摩尔质量（g/mol）
86.18
极性
疏水性（非极性）

⚠️ HSP估算（文献/基团贡献法）。指示性数据——不能替代实验研究。

Ra < R₀ = dobra mieszalność · Ra < 1,5×R₀ = graniczna · powyżej = słaba (R₀ — promień sfery Hansena tej molekuły) Dla tej molekuły R₀ = 7.

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)0.013 g/L (pomiar)45.2
✗ NieA (aqueous) (RP)
缓冲液细胞培养分析级亲水萃取
Ethanol (EtOH)− 差21.4
✗ NieA/B modifier (RP/NP)
萃取光谱学（UV-Vis）合成HPLC改性剂
Methanol (MeOH)− 差25.5
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone− 差12.6
✗ NieB modifier (NP)
GC headspace结晶脱脂合成
Acetonitrile (ACN)− 差19.0
✗ NieB (RP) (RP)
HPLC洗脱液（黄金标准）LC-MS (wolny cut-off UV 190 nm)肽分析
DMSO− 差20.5
✗ NieN/A (N/A)
NMR (d6-DMSO)细胞生物学（低温保存）药物递送合成
THF− 差10.5
✗ NieB (NP) (NP)
GPC/SEC（聚合物分析）格氏合成有机金属
DCM (CH₂Cl₂)− 差11.0
✓ TakB (NP) (NP)
萃取NP-HPLCGC-MS结晶（反溶剂法）
Chloroform (CHCl₃)~ 平均8.7
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)脂质提取（Folch法）NP-TLC
Hexane+ 良好0.0
✓ TakA (NP) (NP)
NP-HPLC油脂提取（脂质）GC-MSTLC (NP)
Toluene+ 良好6.7
✓ TakB (NP) (NP)
NMR (d8-toluene)合成Dean-Stark共沸干燥
📚 溶剂科学参考文献（芝加哥作者-日期格式）——点击展开

11 种溶剂 · 54 条完整引用（NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS）——见下方。

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
溶解性理论（应用于相容性预测）：
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP三元组（dD, dP, dH）+ Ra公式。
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — 250+溶剂的完整表格数据集（ε、μ、供体数、受体数）。
  8. PubChem Compound Database — CAS 110-54-3 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。

🧮 实验室计算器（8个） MolGod_LABCALC_1
稀释（C₁V₁=C₂V₂）
摩尔浓度（M=n/V）
pH缓冲液（Henderson-Hasselbalch）
Beer-Lambert（A=εcl）
质量→摩尔
浓度%→M
ppm→mg/L
温度 C↔F↔K

已验证的配方： IUPAC Gold Book ↗, DOI ↗

📊 光谱数据库 MolGod_SPECDB_3
📋 实验室方案生成器 MolGod_PROTOCOL_1

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

🏷️ 标签生成器（QR码） MolGod_LABEL_1
己烷• HEXANE / n-Hexane• CAS: 110-54-3• EC: 203-777-6• 分子式: C6H14• 摩尔质量: 86.18 g/mol危险GHS危险说明：H225 H361f H304 H373 H315 H336 H411P301+P310 P302+P352 P303+P361+P353 P304+P340 P308+P313 P332+P313 P370+P378 P312P314 P331 P391 P280 P501 P403+P235 P403+P233 P405 P201 P202 P210 P233 P240P260 P264 P271 P273DH ScientificScience first. Commerce as consequence.批号: 净含量: 生产日期:
Deskryptory Lipinskiego (struktura)
正在加载ADMET预测…
⏳ 稳定性与保质期顾问 Arrhenius
方法： Arrhenius equation k = A·exp(-Ea/RT). 引用： Connors KA et al. 1986 · ICH Q1A(R2)

输入储存条件 → Arrhenius算法将预测剩余浓度、半衰期和使用建议。

视觉降解迹象：
❄️ 储存建议
Temperature:
15-25°C
Light:
Ambient
Container:
Metal drum / glass bottle
Incompatible:
Oxidizers
🧪 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 110-54-3MolGod_LITHUB_MAIN
⭐ 关键发现（科学文献） 20 出版物
🏆 CAS 110-54-3 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    Aleksandr Denisenko, Pavel Garbuz, Nataliya M. Voloshchuk et al. (2023) · Nature Chemistry
    重要性： 161次引用 · 近期（2023） · open access
    SCORE 12.78 机制 引用次数： 161 Open Access DOI ↗
  2. #2
    Christian Cravotto, Anne‐Sylvie Fabiano‐Tixier, Ombéline Claux et al. (2022) · Foods
    重要性： 121次引用 · open access
    SCORE 12.11 机制 引用次数： 121 Open Access DOI ↗
  3. #3
    Van‐Dung Mai, Sera Shin, Dai-Soo Lee et al. (2019) · Polymers
    重要性： 110次引用 · open access
    SCORE 11.09 机制 引用次数： 110 Open Access DOI ↗
  4. #4
    Daniel A. Paterson, Min Gao, Young‐Ki Kim et al. (2016) · Soft Matter
    重要性： 204次引用 · open access
    SCORE 10.99 机制 引用次数： 204 Open Access DOI ↗
  5. #5
    Jana Pastvová, Dalibor Kaucký, Jaroslava Morávková et al. (2017) · ACS Catalysis
    重要性： Open access
    SCORE 10.35 机制 引用次数： 99 Open Access DOI ↗
  6. #6
    Songjie Yu, Adam Noble, Robin B. Bedford et al. (2019) · Journal of the American Chemical Society
    重要性： Open access
    SCORE 10.35 机制 引用次数： 62 Open Access DOI ↗
  7. #7
    et al. (2025) · Polymers
    重要性： 近期（2025） · open access
    SCORE 8.65 工业 Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2025) · Chemical Science
    重要性： 近期（2025） · open access
    SCORE 7.95 工业 引用次数： 1 Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2024) · Foods
    重要性： 近期（2024） · open access
    SCORE 7.68 机制 引用次数： 2 Open Access DOI ↗ PubMed ↗
  10. #10
    R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al. (2025) · arXiv (2506.13121v1)
    重要性： 近期（2025） · open access
    SCORE 7.15 机制 引用次数： 1 Open Access DOI ↗
  11. #11
    et al. (2026) · Organic Letters
    重要性： 近期（2026） · open access
    SCORE 7.05 机制 Open Access DOI ↗ PubMed ↗
  12. #12
    et al. (2026) · Journal of Advanced Pharmaceutical Technology & Research
    重要性： 近期（2026） · open access
    SCORE 6.25 药理学 Open Access DOI ↗ PubMed ↗
  13. #13
    et al. (2026) · Food Science & Nutrition
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · Scientific Reports
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  15. #15
    et al. (2026) · RSC Advances
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  16. #16
    et al. (2026) · In Silico Pharmacology
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  17. #17
    et al. (2025) · Future Science OA
    重要性： 近期（2025） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  18. #18
    et al. (2026) · Chemical Communications
    重要性： 近期（2026）
    SCORE 4.8 机制 DOI ↗ PubMed ↗
  19. #19
    Api AM, Belsito D, Botelho D et al. (2022) · Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
    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 3.6 机制 DOI ↗ PubMed ↗
  20. #20
    NTP technical report on the toxicity studies of of n-Hexane in B6C3F1 Mice (Inhalation Studies) (CAS No. 110-54-3).
    June Dunnuck (1991) · PubMed
    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 2.33 药理学 引用次数： 5
📈 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: 3.9 (PubChem XLogP3)
  • 斜率: 36% → 95% B, 15 min
  • 总分析时间: 28 min
t (min) %A %B flow (mL/min) 备注
0 64 36 1 开始（平衡）
2 64 36 1 初始保持结束
17 5 95 1 LSS 梯度结束
22 5 95 1 色谱柱清洗
23 64 36 1 返回初始条件
28 64 36 1 再平衡
📚 科学参考文献（芝加哥作者-日期格式）
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/110-54-3

🌈 检测器 + 波长 (UV/Vis) 200 nm
化合物n-Hexane (UV cutoff)
λmax200 nm
λmin—
εmax (M⁻¹·cm⁻¹)—
溶剂（参比）self
建议 λ200 nm
推荐检测器ELSD
替代方案RID, MS, CAD

数据源: Sadek 2002 HPLC Solvent Guide (UV cutoff)

⚠ 流动相兼容性

  • critical λ=200 nm < UV 截止 Methanol (205 nm) — 溶剂吸收，无法测量。
  • critical λ=200 nm < UV 截止 Ethanol (210 nm) — 溶剂吸收，无法测量。
  • warning λ=200 nm 接近截止波长 n-Hexane (200 nm) — 可能出现基线噪声和漂移，请使用更高纯度的试剂。
  • critical λ=200 nm < UV 截止 Tetrahydrofuran (THF) (220 nm) — 溶剂吸收，无法测量。
  • critical λ=200 nm < UV 截止 Diethyl ether (218 nm) — 溶剂吸收，无法测量。
  • critical λ=200 nm < UV 截止 Dichloromethane (232 nm) — 溶剂吸收，无法测量。
  • critical λ=200 nm < UV 截止 Acetic acid (1%) (230 nm) — 溶剂吸收，无法测量。
  • critical λ=200 nm < UV 截止 0.1% TFA in water (210 nm) — 溶剂吸收，无法测量。
  • warning λ=200 nm 接近截止波长 20 mM phosphate pH 7 (200 nm) — 可能出现基线噪声和漂移，请使用更高纯度的试剂。
  • advisory 在 220 nm 以下操作需要：HPLC 级溶剂、流动相脱气、干净的缓冲液（避免 TFA/醋酸盐）以及状态良好的氘灯。
📚 科学参考文献（芝加哥作者-日期格式） 10 refs

METODA 方法参考文献

  1. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning. ISBN 978-1-305-57721-3.
  2. Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer. ISBN 978-3-642-77479-9. →
  3. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." 2nd ed. Wiley-Interscience. ISBN 978-0-471-41138-4.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. →
  5. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. →
  6. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  7. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
  8. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 →
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. ISBN 978-0-471-68162-4. →
  10. Kim, Sunghwan, et al.. 2023. "PubChem 2023 update." Nucleic Acids Research 51: D1373-D1380 →

REST: /wp-json/molgod/v1/hplc/detector/110-54-3

📐 HPLC峰对称性计算器（USP Tf / As）

根据峰半宽计算USP拖尾因子（Tf）和不对称度（As）。输入在峰高5%或10%处测量的a（左半宽）和b（右半宽）。

📚 参考文献（芝加哥作者-日期格式）
  1. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. [link ↗] — Defines USP Tailing Factor T = (a+b)/(2a) measured at 5% peak height.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Tailing factor is a system suitability parameter (Section 6).
  3. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Original asymmetry factor As = b/a at 10% height (Foley & Dorsey 1983).
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2.4 — peak shape diagnostics and remedies.
  5. Dolan, John W.. 2003. "Peak tailing and resolution." LCGC North America 21: 610-614 [link ↗] — How tailing factor degrades effective resolution.
  6. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗] — Modern numerical deconvolution for asymmetric peaks.
  7. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH. — Practical Tf and As thresholds for routine QC.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." Wiley. https://doi.org/10.1002/9781119313793 [link ↗]
  9. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." Wiley.
  10. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." Journal of Chromatography B 877: 2120-2129 https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗]
📊 分辨率和塔板数计算器（Rs, N, H）

计算一对HPLC峰的分辨率Rs、理论塔板数N和HETP（H）。输入保留时间、峰宽（在50%或基线处）和色谱柱长度。

📚 参考文献（芝加哥作者-日期格式）
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2 covers resolution, plate count and HETP fundamentals (Snyder et al. 2010).
  2. USP General Chapter <621>. 2024. "Chromatography." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines Rs >= 1.5 acceptance criterion and N calculation methods.
  3. Dolan, John W.. 2003. "How much resolution is enough?." LCGC North America 21: 350-353 [link ↗] — Practical guidance on Rs targets for routine method development.
  4. 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 [link ↗] — Origin of N = 5.54·(tr/w0.5)² half-height plate count formulation.
  5. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker. ISBN 978-0-8247-1357-7. — Resolution equation Rs = (1/4)·√N·(α-1)/α·k/(1+k) (master equation).
  6. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Skewed-peak corrections to apparent N.
  7. 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 [link ↗]
  8. 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 [link ↗]
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗]
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
🧪 系统适用性——实时计算器（USP <621>）

输入5-6次进样的数据（峰面积、保留时间、拖尾因子、塔板数）——计算器将计算%RSD和平均值，并检查是否符合USP <621>。您可以粘贴CSV（逗号分隔）或编辑单个值。

📚 参考文献（芝加哥作者-日期格式）
  1. USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines RSD area < 2%, tailing < 2.0, N > 2000 acceptance criteria.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Section 5.4 — system suitability is part of method validation.
  3. US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. [link ↗] — CDER reviewer perspective on chromatographic validation expectations.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. — Chapter 2 — system suitability fundamentals (RSD, Tf, N).
  5. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." — Robustness vs. system suitability — design-of-experiments framework.
  6. Rozet, Eric, et al.. 2013. "Analysis of recent pharmaceutical regulatory documents on analytical method validation."
  7. European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. [link ↗] — EMA companion guideline with bioanalytical SS criteria.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. — UHPLC-specific suitability adjustments (n=5 vs. n=6).
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience.
  10. AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. [link ↗] — Alternative SS thresholds for food/dietary samples.
📋 Status prawny (REACH / TSCA / UK)MolGod_REG_2
JurysdykcjaListaStatusSunset
EUSVHClisted—
📈 UV-VIS光谱预测器（200-400 nm） λmax 200 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400200 nmA = ε·c·lA / Aₘₐₓ (%)
化合物n-Hexane (UV cutoff)
λmax200 nm
λmin—
εmax (M⁻¹·cm⁻¹)—
溶剂（查询）water
溶剂（参比）self
浓度（M）1e-4
光程（cm）1
曲线半峰宽30 nm

模型：以 λmax 为中心的高斯曲线，按比尔-朗伯定律 A = ε · c · l 缩放。透射率 T = 10^(-A) · 100%。

📚 科学参考文献（芝加哥作者-日期格式）
  1. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  2. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  3. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  4. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  5. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  6. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  7. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  8. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  9. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  10. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  11. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  12. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  13. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  14. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  15. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  16. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 Wartość λmax = 200 nm pochodzi z bazy/literatury. Brak niezależnego potwierdzenia krzyżowego (NIST / CrossRef / PubChem) — weryfikacja krzyżowa niedostępna.

REST: /wp-json/molgod/v1/spectra/uv-vis/110-54-3?solvent=water&path_length_cm=1

☣️ 急性毒性（LD50 / LC50） 未分类MolGod_LD50_1
LD50
25000 mg/kg[1]
Gatunek / droga
Rat / doustnie
Klasyfikacja
Practically nontoxic[2][3]
Skala GHS (Acute Toxicity, oral, mg/kg bw):
Cat 1 (≤5)
Cat 2 (5–50)
Cat 3 (50–300)
Cat 4 (300–2000)
Cat 5 (2000–5000)

来源： RTECS MN9275000; Smyth et al. 1962, AIHA J. (1962). CAS 110-54-3.

LD50/LC50数据仅供参考；不能替代安全数据表（SDS）或毒理学专家评估。经口途径的GHS分类（mg/kg bw）依据UN GHS第10修订版（2023）附件1 §3.1.1。

参考文献（芝加哥格式）
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  3. Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Dalsze źródła (metodyka, nie cytowane bezpośrednio):
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
  • ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
  • Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
  • IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per kryteria klasyfikacji rakotwórczości IARC Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
📤 将此分子嵌入您的网站

有博客、论坛或科学网站吗？ 将交互式3D分子嵌入到您的网站上——每位读者都能看到它，下方还有指向我们商店的链接，他们可以在那里购买试剂。

🔗 HTML iframe代码 （最简单——随处可用）

复制并粘贴到您网站的HTML编辑器中：

根据您的布局调整 width 和 height。

⚙ WordPress Shortcode （适用于其他使用MOL-GOD的商店）

🌐 直接链接 （用于电子邮件、聊天、LinkedIn、Twitter）

LinkedIn Twitter/X Facebook
QR code CAS 110-54-3

📱 QR code （用于印刷在传单/标签/目录上）

将其放置在产品目录、瓶标或传单上。客户扫描后，即可在手机上看到3D分子，并附有指向您商店的链接。

⬇ 下载PNG

🖼 Open Graph image （用于社交媒体元标签）

分享链接时，Facebook/LinkedIn/Discord会自动获取图像预览：

Preview
📋 许可证： 嵌入内容保留反向链接至 DH Scientific （必需——商店是数据来源）。 化学数据来源于 PubChem (CC0 — 公共领域). 嵌入内容免费用于教育、商业和业余用途。
📚 参考文献（综合书目，芝加哥作者-日期格式） 127 条目

以上折叠面板中针对CAS号110-54-3引用的所有科学来源。格式： 《芝加哥格式手册》第17版，作者-日期系统.

🗄️ 科学数据库

  1. NIST. n.d. NIST Chemistry WebBook: CAS 110-54-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=110-54-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 110-54-3. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. 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.
  4. PubChem. n.d. PubChem Compound Summary: CAS 110-54-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=110-54-3.
  5. U.S. EPA. n.d. CompTox Chemicals Dashboard: CAS 110-54-3. Research Triangle Park, NC: U.S. Environmental Protection Agency. https://comptox.epa.gov/dashboard/chemical/details/DTXSID0021917.

📐 标准/指南

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

📖 书籍

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

📄 科学文章（同行评审）

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

🌐 网站

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
  10. U.S. Occupational Safety and Health Administration (2024) — 29 CFR 1910.120 — Hazardous Waste Operations and Emergency Response (HAZWOPER) https://www.osha.gov/hazwoper.
  11. National Fire Protection Association (2018) — NFPA 472: Standard for Competence of Responders to Hazardous Materials/Weapons of Mass Destruction Incidents https://www.nfpa.org/codes-and-standards/nfpa-472.
  12. European Parliament and Council (2012) — Directive 2012/18/EU on the Control of Major-Accident Hazards Involving Dangerous Substances (Seveso III) https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=celex:32012L0018.
  13. U.S. National Institute for Occupational Safety and Health (2024) — NIOSH Pocket Guide to Chemical Hazards https://www.cdc.gov/niosh/npg/.
  14. European Chemicals Agency (2020) — Guidance on the Compilation of Safety Data Sheets (SDS), Version 3.1 https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  15. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  16. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  17. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  18. 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. https://doi.org/10.1016/j.chroma.2008.10.005.
  19. 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.
  20. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  21. 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.
  22. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. https://doi.org/10.1021/acs.analchem.6b03506.
  23. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  24. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
  25. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." https://doi.org/10.1016/0009-2509(56)80003-1.
  26. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  27. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  28. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
  29. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
  30. Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
  31. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
  32. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  33. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
  34. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
  35. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
  36. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
  37. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
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