benzoic acid
Enable an agent to identify benzoic acid, assess the condition and suitability of a particular material lot, and determine which uses require further evidence or authorization.
Research draft, second pass
A second pass drafted this model: the structure a model of this thing needs, and what is known about it in the world. The line under this one says how the second half was obtained - researched against sources, or recalled without web access, in which case nothing here was read anywhere and every claim is a lead to verify. Unreviewed either way.
recalled by Codex without web access - no source was read
Researched by: Codex
Purpose and description
Enable an agent to identify benzoic acid, assess the condition and suitability of a particular material lot, and determine which uses require further evidence or authorization.
Benzoic acid is the aromatic monocarboxylic acid C6H5COOH, consisting of a carboxyl group bonded directly to a benzene ring and normally occurring as a white crystalline solid.
It can be Compare structural and analytical evidence to accept, reject, or hold a claimed benzoic acid identity.; Calculate a required material quantity from target benzoic acid content and the lot's assay basis.; Assess dissolution or precipitation risk using solvent, temperature, pH, and concentration data.; Estimate acid-benzoate speciation when the equilibrium assumptions and required measurements are available.; Match a lot to an intended-use specification and flag missing evidence before release.; Select documented storage and handling requirements from applicable material and regulatory records..
Distinguishing features
The molecule has a carboxylic acid group directly attached to a benzene ring; phenylacetic acid has an intervening methylene group.
Its molecular formula is C7H6O2; formula matching alone is insufficient to establish structural identity.
Benzoic acid is the protonated acid, whereas sodium benzoate contains benzoate and a sodium counterion.
It has no additional ring hydroxyl group, distinguishing it from salicylic acid and other hydroxybenzoic acids.
The carboxyl group remains an acid rather than an ester; an identity assessment must distinguish it from benzoate esters.
Scope
+ Molecular identity and identifiers for benzoic acid
+ Lot composition, assay, impurities, moisture, and grade
+ Physical state and measured properties under stated conditions
+ Dissolution and equilibrium between benzoic acid and benzoate
+ Storage condition, hazard evidence, and jurisdiction-specific use eligibility
- Benzoate salts as independently supplied substances
- Esters such as methyl benzoate and benzyl benzoate
- Finished foods, cosmetics, medicines, and other formulations containing benzoic acid
- Manufacturing plants and complete synthesis processes
- Biological metabolism and clinical treatment
- Transport operations and waste-management systems
Characteristics
- Molecular identity
- C7H6O2; structural representation C6H5COOH; verified registry identifiers Separates benzoic acid from related salts, esters, substituted acids, and structural isomers.
- Benzoic acid assay
- Mass fraction or % w/w, with analytical method and as-received or dry basis Determines how much benzoic acid a lot contains and whether it meets an intended specification.
- Impurity profile
- Named constituents in mg/kg or % w/w, with detection limits A high assay alone does not establish suitability when particular impurities have restrictive limits.
- Water content
- mg/kg or % w/w, with method Supports assay interpretation, formulation calculations, and investigation of storage-related changes.
- Grade and specification
- Technical, reagent, food, pharmaceutical, or other declared grade; named specification and version Connects the material to documented acceptance criteria without treating a grade label as proof of compliance.
- Physical form and condition
- Crystals, powder, molten material, or dissolved material; temperature, pressure, and observed condition Affects sampling, handling, dissolution, and interpretation of physical measurements.
- Thermal transition data
- Melting range and boiling or sublimation observations in °C at stated pressure, with method Supports identity checks and processing decisions while distinguishing different thermal events.
- Solubility
- g/L or mol/L with solvent, temperature, pH, and reporting basis Determines whether a specified amount can remain dissolved under the intended conditions.
- Acid-base state
- pH, condition-specific pKa, and fraction present as undissociated benzoic acid Distinguishes total benzoic species from the undissociated acid relevant to many formulation decisions.
- Lot provenance
- Links to manufacturer, supplier, lot identifier, certificate of analysis, and sampling record Makes claims about identity and quality traceable to the material actually being assessed.
- Hazard and use status
- Applicable safety data sheet, classification source, exposure-limit source, and use rule with jurisdiction and date Prevents an agent from applying an unsupported classification or transferring a permission between uses or jurisdictions.
Also called
Where this came from
wikidata · CC0 1.0
Also registered as vr.tr.benzoic-acid
Drafted structure
Bundle to layer to finding to question, as the second pass will find it: 6 bundles · 11 layers · 18 findings · 30 questions.
Benzoic acid identity Establishes which chemical entity is present and distinguishes molecular identity from labels and dissolved species.
Similar names and interconversion with benzoate can cause an agent to substitute a different chemical entity or quantity basis.
Molecular boundary
Defines the structural features that make the substance benzoic acid.
Unsubstituted aromatic carboxylic acid
Identity requires a benzene ring directly bonded to a carboxylic acid group, with no additional ring substituents.
- Does the structural evidence establish C6H5COOH rather than a hydroxybenzoic acid, phenylacetic acid, or benzoate ester? definition
- Which authoritative identity record supports the supplied name, CAS number, PubChem CID, and EC number? provenance
Acid and salt boundary
Separates supplied benzoic acid from benzoate salts and from equilibrium species in solution.
Supplied entity versus solution species
A dissolved sample can contain both benzoic acid and benzoate; this does not make a separately supplied benzoate salt the same registry thing.
- Was the material supplied as free benzoic acid, a benzoate salt, or a mixture? boundary
- Does the reported concentration describe free acid, total benzoic species, or a value expressed as benzoic acid equivalents? measurement
Lot composition and grade Records the evidence needed to evaluate the purity and specification compliance of a benzoic acid lot.
Molecular identity does not establish whether a particular lot is suitable for analytical, industrial, food, or pharmaceutical use.
Assay and contaminants
Interprets benzoic acid content alongside moisture and individually measured impurities.
Composition on an explicit basis
Assay, water, and impurity measurements need compatible reporting bases and methods that support the claimed specificity.
- What is the benzoic acid assay, and is it reported on an as-received, dried, or other basis? measurement
- Which impurities and residual solvents were measured, and could other acidic constituents interfere with the assay method? measurement
Grade evidence
Connects a declared grade to the exact lot and applicable acceptance criteria.
Documented specification compliance
Grade is a supported claim about compliance with a named specification, rather than a substitute for test results.
- Which specification and version define this lot's declared grade, and does its certificate cover every required criterion? provenance
- Should the lot be released, held for additional testing, or rejected for the proposed use? action
Physical state and dissolution Describes benzoic acid as a handled material whose thermal and dissolution behavior depends on conditions.
A property value without temperature, pressure, solvent, or method can support an incorrect handling or formulation decision.
Solid and thermal behavior
Records physical form and distinguishes melting, boiling, sublimation, and decomposition observations.
Conditioned thermal observations
Thermal data must identify the observed event and its conditions before being used for identification or processing.
- What physical form and melting range were observed for this sample, using which method? measurement
- At the relevant pressure, does the cited thermal value describe melting, boiling, sublimation, or decomposition? boundary
Solvent-dependent behavior
Relates dissolution and crystallization to the actual solvent system and operating conditions.
Solubility and precipitation envelope
Dissolved concentration must be interpreted against solubility data for the relevant temperature, solvent composition, and acid-base conditions.
- What measured solubility applies to the intended solvent composition, temperature, and pH? measurement
- Could cooling, solvent loss, or a pH change cause benzoic acid to precipitate at the proposed concentration? action
Acid-base behavior and functional use Connects benzoic acid speciation to its intended chemical or preservative role without modeling the complete formulation.
Total benzoic acid equivalents alone cannot establish the amount of undissociated acid or performance in a specific matrix.
Equilibrium speciation
Records the conditions and assumptions needed to distinguish benzoic acid from benzoate in solution.
Undissociated acid fraction
A speciation estimate requires pH and an applicable dissociation constant, with the limits of concentration-based approximations made explicit.
- Which pKa evidence applies to this solvent, temperature, and ionic environment? provenance
- What fraction is undissociated benzoic acid, and which equilibrium or activity assumptions support that estimate? measurement
Intended function
Distinguishes a proposed role for benzoic acid from demonstrated performance in a containing system.
Matrix-specific performance evidence
Preservative or reagent suitability requires evidence for the actual use conditions; substance identity alone does not validate performance.
- Is benzoic acid intended as a preservative, reagent, intermediate, or analytical material in this use? definition
- What formulation testing or reaction evidence establishes performance at the proposed concentration and conditions? provenance
Handling and use constraints Binds handling and use decisions to documented hazards, material condition, and applicable rules.
Hazard classifications and permitted uses need sources matched to the material, jurisdiction, and intended activity.
Handling and storage evidence
Evaluates the actual lot and handling form against applicable safety and storage documentation.
Form-specific handling requirements
Powder handling, heated material, and solutions present different exposure circumstances that must be assessed from applicable evidence.
- Which current safety data sheet supports the hazard classification, incompatibilities, and storage conditions for this material? provenance
- What controls are required for the actual handling form, and which applicable exposure limits or assessment criteria support them? action
- Does packaging damage, contamination, or a departure from specified storage conditions require a lot hold or retest? action
Jurisdiction and use eligibility
Determines whether a specific proposed use is supported by the applicable regulatory identity and restrictions.
Use-specific permission and limits
An eligibility decision must identify the jurisdiction, product category, applicable rule, and basis on which any concentration limit is expressed.
- Which current rule applies to benzoic acid in the intended jurisdiction and product category? provenance
- Does any applicable limit cover benzoic acid alone, benzoates collectively, or a total expressed as benzoic acid equivalents? boundary
- Do the lot's grade evidence and proposed use level satisfy all applicable conditions for this use? action
Evidence and external alignment What the world already says about this thing, gathered so the model can be checked against it.
A model that cannot be lined up against existing standards, identifiers and practice cannot be adopted by anyone who already uses them.
Reported evidence
Findings from the breadth pass, kept separate from the structural claims.
Check these first
Recalled without web access and unsourced; every item is a lead to verify.
- This is recall only; no sources were consulted.
- Verify current jurisdiction-specific hazard classifications, exposure limits and permitted uses before operational use.
- Physical constants are approximate; grades describe specifications rather than distinct molecular substances.
- Which of these check these first hold for the sense of benzoic acid this model covers, and on what evidence? provenance
Kinds and varieties
Recalled without web access and unsourced; every item is a lead to verify.
- Technical grade
- Reagent grade
- Food grade
- Pharmaceutical grade
- Which of these kinds and varieties hold for the sense of benzoic acid this model covers, and on what evidence? provenance
Identifiers and schemes
Recalled without web access and unsourced; every item is a lead to verify.
- CAS Registry Number - 65-85-0 - Identifies benzoic acid, not its salts or esters.
- PubChem CID - 243 - Compound identifier for benzoic acid.
- EC number - 200-618-2 - European chemical substance identifier.
- Food additive numbering - E210 / INS 210 - Benzoic acid; the identifier alone does not establish permission for a particular use.
- Which of these identifiers and schemes hold for the sense of benzoic acid this model covers, and on what evidence? provenance
Real-world use
Recalled without web access and unsourced; every item is a lead to verify.
- Preservation of acidic foods and beverages where permitted.
- Manufacture of benzoate salts and benzoate esters.
- Intermediate in chemical synthesis.
- High-purity reference material for calibrating combustion calorimeters.
- Which of these real-world use hold for the sense of benzoic acid this model covers, and on what evidence? provenance
Typical measurements
Recalled without web access and unsourced; every item is a lead to verify.
- Molar mass - 122.12 - g/mol
- Melting point of pure material - Approximately 122-123 - °C
- Boiling point at approximately 101.3 kPa - Approximately 249 - °C
- Acid dissociation constant, pKa, in water near 25 °C - Approximately 4.2 - dimensionless
- Solubility in water near 20-25 °C - Approximately 2-4 - g/L
- Which of these typical measurements hold for the sense of benzoic acid this model covers, and on what evidence? provenance
Failure modes and hazards
Recalled without web access and unsourced; every item is a lead to verify.
- Dust or direct contact can irritate eyes, skin and the respiratory tract.
- Combustible solid; handling fine powder requires assessment of dust ignition hazards.
- Preservative performance decreases as pH rises and the proportion of undissociated acid falls.
- Limited water solubility can cause precipitation or prevent attainment of a target formulation concentration.
- Technical-grade material may contain impurities incompatible with food or pharmaceutical specifications.
- Which of these failure modes and hazards hold for the sense of benzoic acid this model covers, and on what evidence? provenance
Regional variation
Recalled without web access and unsourced; every item is a lead to verify.
- Food additive permissions, permitted concentrations and labeling requirements vary by jurisdiction and food category.
- Grade specifications and accepted test methods depend on the applicable compendium or purchasing specification.
- Which of these regional variation hold for the sense of benzoic acid this model covers, and on what evidence? provenance
Neighbouring kinds and how to tell them apart
Recalled without web access and unsourced; every item is a lead to verify.
- Benzoate - Benzoate is the deprotonated anion C6H5COO−; benzoic acid contains the carboxyl proton.
- Sodium benzoate - The sodium salt has formula C7H5NaO2 and is substantially more soluble in water.
- Salicylic acid - Salicylic acid has an additional hydroxyl group ortho to the carboxyl group.
- Benzyl alcohol - Benzyl alcohol carries a CH2OH group instead of the COOH group of benzoic acid.
- Which of these neighbouring kinds and how to tell them apart hold for the sense of benzoic acid this model covers, and on what evidence? provenance
What the second pass must settle
- Which authoritative sources should anchor the CAS, PubChem, and EC identifiers and resolve any conflicting identity records?
- Which reference measurements should be adopted for melting, boiling, sublimation, solubility, and pKa, with their conditions and uncertainties?
- Which impurity panels and acceptance specifications apply to the intended grades, and which analytical methods distinguish benzoic acid from interfering constituents?
- Which current hazard classifications and occupational exposure criteria apply in the jurisdictions where this material will be handled?
- Which intended product categories require preservative-performance validation, and what current permissions and concentration limits apply to each?