丙酸钙 — 标签 CAS 4075-81-4

丙酸钙

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Propionian wapnia, CAS 4075-81-4

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MolGod_SDSCARD_1
REACH 2020/878
v1 · 17.07.2026
Category:
🧬 3D分子可视化器
正在加载分子...
3D模型Calcium propionate，CAS 4075-81-4，分子式C6H10CaO4, 摩尔质量 186.22 g/mol
化学概述: Calcium propionateMolGod_OVERVIEW_1
分子式C6H10CaO4
分子量186.22 g/mol
IUPAC名称calcium propanoate
SMILESCCC(=O)[O-].CCC(=O)[O-].[Ca+2]
InChIKeyBCZXFFBUYPCTSJ-UHFFFAOYSA-L

同义词: CALCIUM PROPIONATE · 4075-81-4 · Calcium propanoate · Propanoic acid, calcium salt · Bioban-C

数据来源： PubChem (NLM/NIH)
最后更新： 2026-11-10

📊 物理化学性质

快速参考

化学式： C6H10CaO4
分子量： 186.22 g/mol
CAS号： 4075-81-4
外观： COLORLESS, MONOCLINIC TABLETS

详细性质

属性 值 单位 条件 来源
水溶性 SOLUBILITY IN 49 G/100 CC WATER @ 0 °C (32 °F); 55.8 G/100 CC WATER @ 100 °C (212 °F) /HYDRATE/ PubChem (NIH/NLM) ↗
🔬 高级属性

化学标识符

SMILES: CCC(=O)[O-].CCC(=O)[O-].[Ca+2]
InChI: InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2
InChIKey: BCZXFFBUYPCTSJ-UHFFFAOYSA-L

数据来源： PubChem, NIST Chemistry WebBook, CRC Handbook of Chemistry and Physics (103rd ed.)

最后更新： 2026-07-11

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
🔍 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 Number4075-81-4打开 →
PubChem CID19999打开 →
InChIKeyBCZXFFBUYPCTSJ-UHFFFAOYSA-L打开 →
InChIInChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,…
SMILESCCC(=O)[O-].CCC(=O)[O-].[Ca+2]
EC Number223-795-8打开 →
ChEMBLCHEMBL3186661打开 →
KEGG CompoundC18379打开 →
HMDBHMDB0303692打开 →
ChemSpider18840打开 →
UNII (FDA)8AI80040KW打开 →
WikiData QIDQ417394打开 →

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

📡 光谱学 — CAS 4075-81-4MolGod_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

数据通过MolGod_Spectra_Remote_Fetcher（JCAMP-DX解析器）检索并存储在wp_molgod_spectra_cache表中。零重复下载，后续访问时无需再次查询NIST。遵守许可条款（仅发布深层链接及我们自己的可视化）。

🔬 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）…

我们的数据库中无CAS 4075-81-4的数据。

检查外部来源：

🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入Calcium propionate浓度（任意单位），其余将自动计算。

分子量： 186.22 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 ↗

🛡️ 安全 — CAS 4075-81-4MolGod_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)
GHS05 — 腐蚀性
GHS05 腐蚀性

🚨 危险说明（H）

  • H318 — 造成严重眼损伤

🛡 防范说明（P）

  • P264 — 作业后彻底清洗手部[和……]。

⚠ 基于来源共识的分类（PubChem/供应商通知）——未与附件VI（CLP）中的统一分类进行验证。危害范围可能比官方分类更广；使用前请与供应商当前的安全数据表进行验证。

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： 4075-81-4 · 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）
🧪 溶解性和溶剂兼容性 MolGod_SOLUB_1
分子
Calcium propionate
分子式
C6H10CaO4
logP
—
摩尔质量（g/mol）
186.22
极性
—

⚠️ GC估算（Hoftyzer-Van Krevelen）。该CAS无文献HSP数据——精度±2 MPa½。请实验验证。

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)− 差39.4
✗ NieA (aqueous) (RP)
缓冲液细胞培养分析级亲水萃取
Ethanol (EtOH)− 差16.6
✗ NieA/B modifier (RP/NP)
萃取光谱学（UV-Vis）合成HPLC改性剂
Methanol (MeOH)− 差19.6
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone~ 平均9.1
✗ NieB modifier (NP)
GC headspace结晶脱脂合成
Acetonitrile (ACN)− 差14.7
✗ NieB (RP) (RP)
HPLC洗脱液（黄金标准）LC-MS (wolny cut-off UV 190 nm)肽分析
DMSO− 差17.9
✗ NieN/A (N/A)
NMR (d6-DMSO)细胞生物学（低温保存）药物递送合成
THF~ 平均10.0
✗ NieB (NP) (NP)
GPC/SEC（聚合物分析）格氏合成有机金属
DCM (CH₂Cl₂)− 差12.5
✓ TakB (NP) (NP)
萃取NP-HPLCGC-MS结晶（反溶剂法）
Chloroform (CHCl₃)~ 平均11.7
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)脂质提取（Folch法）NP-TLC
Hexane~ 平均9.2
✓ TakA (NP) (NP)
NP-HPLC油脂提取（脂质）GC-MSTLC (NP)
Toluene− 差12.9
✓ 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 × 5个独立科学来源（NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS）。下方55+完整引用。

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 4075-81-4 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
丙酸钙• CALCIUM PROPIONATE• CAS: 4075-81-4• 分子式: C6H10CaO4• 摩尔质量: 186.22 g/mol危险GHS危险说明：H318: 造成严重眼损伤P264: 作业后彻底清洗手部[和……]。仅供实验室使用！DH ScientificScience first. Commerce as consequence.批号: 净含量: 生产日期:
ADMET — ADMET 性质

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。

MW186.2LogP0HBD0HBA4RotB0TPSA80.3 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose✗ REOS (MW=186)✗ Lead-like Ro3 (HBA=4)
属性值评级
吸收（GI）高✓
血脑屏障通透性否
生物利用度（Daina 2017）
55%
CYP450概况CYP1A2 unknownCYP2C9 unknownCYP2C19 unknownCYP2D6 unknownCYP3A4 unknown
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⚠ 是
DILI（肝毒性）—
LogS（水溶性）—
来源（ADMET方法学）
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. 2024. "Cellular toxicity of calcium propionate in human lymphocyte." DOI: 10.14715/cmb/2024.70.8.2. [DOI ↗]
  22. Arrazola, Aitor; Torrey, Stephanie. 2018. "Conditioned place avoidance using encapsulated calcium propionate as an appetite suppressant for broiler breeders Conditioned place avoidance and calcium propionate." DOI: 10.1101/441220. [DOI ↗]
  23. Arrazola, Aitor, Torrey, Stephanie. 2018. "Conditioned place avoidance using encapsulated calcium propionate as an appetite suppressant for broiler breeders Conditioned place avoidance and calcium propionate.". https://doi.org/10.1101/441220. [DOI ↗]
  24. Anonymous. 2011. "Scientific Opinion on the safety and efficacy of propionic acid, sodium propionate, calcium propionate and ammonium propionate for all animal species." EFSA Journal 9 (12). https://doi.org/10.2903/j.efsa.2011.2446. [DOI ↗]
  25. Türkoğlu, Şifa. 2008. "Evaluation of genotoxic effects of sodium propionate, calcium propionate and potassium propionate on the root meristem cells of Allium cepa." Food and Chemical Toxicology. DOI: 10.1016/j.fct.2008.01.043. [DOI ↗]
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  35. et al. 2026. "Sustainable Synthesis of Calcium Propionate from Cockle Shell Biowaste for Food Additive Production." DOI: 10.3390/ijms27114955. [DOI ↗]
  36. et al. 2026. "Sustainable synthesis of calcium propionate from postbiotic propionic acid produced by Schleiferilactobacillus harbinensis-Pichia kudriavzevii co-culture using alternative calcium sources: Physicochemical characterization and feed additive potential." DOI: 10.14202/vetworld.2026.3932-3943. [DOI ↗]
  37. Bahmanpour, Hannaneh, Sowti Khiabani, Mahmood, pirsa, sajad. 2023. "Improving the microbial and physicochemical shelf life of yufka paste using Lactobacillus plantarum and calcium propionate." DOI: 10.1002/fsn3.3857. [DOI ↗]
  38. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  39. et al. 2023. "Effects of maternal calcium propionate supplementation on offspring productivity and meat metabolomic profile in sheep." DOI: 10.1371/journal.pone.0294627. [DOI ↗]
  40. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  41. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  42. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  43. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  44. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  45. 2011. "Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery." Science. DOI: 10.1126/science.1211936. PMID: 22096101. [ChEMBL bioactivity primary lit] [DOI ↗]
  46. 2008. "In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen." Proc Natl Acad Sci U S A. DOI: 10.1073/pnas.0802982105. PMID: 18579783. [ChEMBL bioactivity primary lit] [DOI ↗]
  47. "Malaria Box." DOI: 10.6019/CHEMBL2028040. [ChEMBL bioactivity primary lit] [DOI ↗]
  48. "Malaria Box Tuberculosis Screening Data." DOI: 10.6019/CHEMBL2094260. [ChEMBL bioactivity primary lit] [DOI ↗]
  49. "Malaria Box Schistosomiasis Screening Data." DOI: 10.6019/CHEMBL2363022. [ChEMBL bioactivity primary lit] [DOI ↗]
  50. "UCSF DeRisi Lab MMV Box Apicoplast Screening." DOI: 10.6019/CHEMBL2448809. [ChEMBL bioactivity primary lit] [DOI ↗]
  51. "MMV Box Cryptosporidium parvum screening set." DOI: 10.6019/CHEMBL3137356. [ChEMBL bioactivity primary lit] [DOI ↗]
  52. "MMV Box Onchocerca lienalis screening set." DOI: 10.6019/CHEMBL3137381. [ChEMBL bioactivity primary lit] [DOI ↗]
  53. "MMV Malaria Box screening against Toxoplasma gondii and Entamoeba histolytica." DOI: 10.6019/CHEMBL3301448. [ChEMBL bioactivity primary lit] [DOI ↗]
  54. "MMV Malaria Box gametocyte functional viability assay screening." DOI: 10.6019/CHEMBL3301451. [ChEMBL bioactivity primary lit] [DOI ↗]
  55. "MMV Malaria Box hERG screening." DOI: 10.6019/CHEMBL3301458. [ChEMBL bioactivity primary lit] [DOI ↗]
  56. "MMV Malaria Box anti-babesial screening." DOI: 10.6019/CHEMBL3301464. [ChEMBL bioactivity primary lit] [DOI ↗]
  57. PubMed PMID PubChem. (Metadata fetch failed.) ↗
  58. et al. 2025. "Role of Calcium Propionate and Monensin on Performance, Rumen Fermentation Patterns, and Ruminal Bacterial Populations in Growing Lambs." DOI: 10.3390/vetsci12040298. [DOI ↗]
  59. 2025. "Optimal Calcium Propionate Supplementation in Early-Lactation Dairy Cows Improves Milk Yield and Alters Milk Composition." DOI: 10.3390/ani15202995. [DOI ↗]
  60. et al. 2025. "Rapid and Esthetic Wound Healing in Surgery by Applying a Powdered Mixture of Mannose and Calcium Propionate." DOI: 10.1007/s00266-025-05186-z. [DOI ↗]
  61. et al. 2024. "Growth Performance, Rumen Fermentation, and Meat Quality of Finishing Lambs Supplemented with Calcium Propionate or Sodium Propionate." DOI: 10.3390/vetsci11120604. [DOI ↗]
  62. et al. 2023. "Effects of Duration of Calcium Propionate Supplementation in Lambs Finished with Supplemental Zilpaterol Hydrochloride: Productive Performance, Carcass Characteristics, and Meat Quality." DOI: 10.3390/ani13193113. [DOI ↗]
  63. et al. 2022. "Alterations in the Milk Metabolome of Dairy Cows Supplemented with Different Levels of Calcium Propionate in Early Lactation." DOI: 10.3390/metabo12080699. [DOI ↗]
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🧪 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

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📚 科学文献概览 — CAS 4075-81-4MolGod_LITHUB_MAIN
⭐ 关键发现（科学文献） 20 出版物
🏆 CAS 4075-81-4 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    et al. (2023) · Animals
    重要性： 近期（2023） · open access
    SCORE 9.39 药理学 引用次数： 11 Open Access DOI ↗ PubMed ↗
  2. #2
    J.P. McNamara, F. Valdez (2005) · Journal of Dairy Science
    重要性： 123次引用 · open access
    SCORE 9.33 药理学 引用次数： 123 Open Access DOI ↗
  3. #3
    et al. (2022) · Metabolites
    重要性： Open access
    SCORE 8.85 机制 引用次数： 9 Open Access DOI ↗ PubMed ↗
  4. #4
    Xuemei Nan, Hui Wang, Yiguang Zhao et al. (2022) · Frontiers Media S.A.
    重要性： Open access
    SCORE 8.39 机制 引用次数： 6 Open Access DOI ↗
  5. #5
    et al. (2024) · Veterinary Sciences
    重要性： 近期（2024） · open access
    SCORE 8.35 机制 引用次数： 4 Open Access DOI ↗ PubMed ↗
  6. #6
    Bahmanpour, Hannaneh, Sowti Khiabani, Mahmood, pirsa, sajad (2023) · Food Science & Nutrition
    重要性： 近期（2023） · open access
    SCORE 8.25 机制 引用次数： 4 Open Access DOI ↗
  7. #7
    et al. (2026) · International Journal of Molecular Sciences
    重要性： 近期（2026） · open access
    SCORE 7.85 机制 Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · Veterinary World
    重要性： 近期（2026） · open access
    SCORE 7.85 机制 Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2025) · Veterinary Sciences
    重要性： 近期（2025） · open access
    SCORE 7.68 工业 引用次数： 2 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2023) · PLOS ONE
    重要性： 近期（2023） · open access
    SCORE 7.58 机制 引用次数： 2 Open Access DOI ↗ PubMed ↗
  11. #11
    Qianqian Yao, Qingxiang Meng, Zhenming Zhou et al. (2017) · Asian-Australasian Association of Animal Production Societies
    重要性： Open access
    SCORE 7.47 机制 引用次数： 10 Open Access DOI ↗
  12. #12
    Fan Zhang; Xiangfang Tang; Benhai Xiong (2025) · Animals
    重要性： 近期（2025） · open access
    SCORE 7.15 机制 引用次数： 1 Open Access DOI ↗ PubMed ↗
  13. #13
    Alejandro Rivera-Villegas, Gabriel Romero, Oliver Yaotzin Sánchez-Barbosa et al. (2026) · Ruminants
    重要性： 近期（2026） · open access
    SCORE 7.05 工业 Open Access DOI ↗
  14. #14
    GAO Quan-chao, ZHANG Jun-yu, ZHANG Wei-yang et al. (2024) · Siliao yanjiu
    重要性： 近期（2024） · open access
    SCORE 7.05 药理学 Open Access
  15. #15
    (2011) · EFSA Journal
    重要性： Open access
    SCORE 6.39 机制 引用次数： 18 Open Access DOI ↗
  16. #16
    et al. (2025) · Aesthetic Plastic Surgery
    重要性： 近期（2025） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  17. #17
    Kritpipat Pongsavee; Malinee Pongsavee (2024) · Cellular and Molecular Biology
    重要性： 近期（2024） · open access
    SCORE 6.25 药理学 Open Access DOI ↗ PubMed ↗
  18. #18
    Fan Zhang; Xiangfang Tang; Benhai Xiong (2025)
    重要性： 近期（2025） · open access
    SCORE 6.25 机制 Open Access DOI ↗
  19. #19
    et al. (2025) · Animals
    重要性： 近期（2025） · open access
    SCORE 6.25 药理学 Open Access DOI ↗ PubMed ↗
  20. #20
    Şifa Türkoğlu (2008) · Food and Chemical Toxicology
    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 4.67 机制 引用次数： 35 DOI ↗

Description

Propionian wapnia, CAS 4075-81-4

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📈 HPLC梯度——优化器（LSS） 模板

logP未知——PubChem未返回XLogP值。以下梯度为15分钟内5–95% MeCN/H2O的通用模板；使用前请验证参数。

⚠ logP不可用. PubChem未返回此CAS号的XLogP3属性。以下梯度值为通用模板——并非针对该化合物的LSS拟合。
  • 色谱柱: C18
  • 缓冲液: phosphate
  • 流速: 1 mL/min
  • logP: logP不可用
  • 斜率: 21% → 95% B, 15 min
  • 总分析时间: 28 min
t (min) %A %B flow (mL/min) 备注
0 79 21 1 开始（平衡）
2 79 21 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 79 21 1 返回初始条件
28 79 21 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.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  13. 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 ↗]
  14. Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. [DOI ↗]

REST: /wp-json/molgod/v1/hplc/gradient/4075-81-4

📐 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 ↗]
  11. 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 [link ↗]
  12. 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 ↗]
  13. 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 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  15. 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 ↗]
📊 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.
  11. 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 [link ↗]
  12. 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 ↗]
  13. 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 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
  15. 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 ↗]

Related products

🧪 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.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial."
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC."
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations."
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography."

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📚 参考文献（综合书目，芝加哥作者-日期格式） 107 条目

以上折叠面板中针对CAS号4075-81-4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. 2026. NIST Chemistry WebBook: CAS 4075-81-4. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=4075-81-4. (Accessed 2026-11-12.)
  2. AIST. 2026. Spectral Database for Organic Compounds (SDBS): CAS 4075-81-4. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/. (Accessed 2026-11-12.)
  3. PubChem. 2026. PubChem Compound Summary: CAS 4075-81-4. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=4075-81-4. (Accessed 2026-11-12.)
  4. ECHA. 2026. C&L Inventory and REACH Registration: CAS 4075-81-4. Helsinki: European Chemicals Agency. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf. (Accessed 2026-11-12.)

📐 标准/指南

  1. ICH. 2026. "ICH Harmonised Guideline: CAS 4075-81-4." Geneva: International Council for Harmonisation. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf. (Accessed 2026-11-12.)
  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.

📘 专著

  1. IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 4075-81-4. Lyon, France: International Agency for Research on Cancer, World Health Organization. (Accessed 2026-11-12.)

📄 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. U.S. OSHA. 2026. "Occupational Safety and Health Guidance: CAS 4075-81-4." Washington, DC: U.S. Occupational Safety and Health Administration. https://www.osha.gov/hazwoper. (Accessed 2026-11-12.)
  10. 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.
  11. European Union. 2026. "EUR-Lex Legal Database: CAS 4075-81-4." Luxembourg: Publications Office of the European Union. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=celex:32012L0018. (Accessed 2026-11-12.)
  12. U.S. National Institute for Occupational Safety and Health (2024) — NIOSH Pocket Guide to Chemical Hazards https://www.cdc.gov/niosh/npg/.
  13. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  14. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  15. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  16. 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.
  17. 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.
  18. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  19. 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.
  20. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  21. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
  22. Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
  23. 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.
  24. 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.
  25. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  26. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  27. 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.
  28. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
  29. Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
  30. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
  31. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
  32. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
  33. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
  34. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
  35. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
  36. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
  37. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." https://doi.org/10.1093/chromsci/47.8.645.
  38. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
  39. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." https://doi.org/10.1021/ac00255a033.
  40. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183.
  41. Dolan, John W.. 2003. "Peak tailing and resolution." https://www.chromatographyonline.com/view/peak-tailing-and-resolution.
  42. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH.
  43. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." https://doi.org/10.1016/j.jchromb.2008.10.052.
  44. United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
  45. European Pharmacopoeia Commission. 2024. "2.2.46 Chromatographic Separation Techniques." In European Pharmacopoeia, 11th ed. Strasbourg: Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
  46. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
  47. Kolthoff, Izaak Maurits, and Philip J. Elving, eds. 1978. Treatise on Analytical Chemistry, Part I: Theory and Practice. 2nd ed. New York: Wiley-Interscience.
  48. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2018. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning.
  49. Christian, Gary D., Purnendu K. Dasgupta, and Kevin A. Schug. 2014. Analytical Chemistry. 7th ed. Hoboken, NJ: Wiley.
  50. EURACHEM/CITAC. 2012. "Quantifying Uncertainty in Analytical Measurement." 3rd ed. EURACHEM/CITAC Guide CG 4. https://www.eurachem.org/images/stories/Guides/pdf/QUAM2012_P1.pdf.
  51. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." John Wiley & Sons. https://doi.org/10.1002/9780470508183.
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