Organic Flow Battery Ontology
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Organic Flow Battery Ontology

Release: 2026-09-30

This version:
https://w3id.org/ofbo/1.2.0
Revision:
1.2.0
Issued on:
2026-09-30
Authors:
Daniel Willimetz
Contributors:
Jan Hamaekers
Jens Noack
Abhishek Khetan
Manaswitha Todupunuri
Astrid Maaß
Publisher:
Fraunhofer Institute for Algorithms and Scientific Computing SCAI
Source:
https://github.com/rfb-predictor/OFBO
Funding:
https://www.rfb-predictor.eu/
Download serialization:
JSON-LD RDF/XML N-Triples TTL
License:
https://creativecommons.org/licenses/by/4.0/
Cite as:
Daniel Willimetz. Organic Flow Battery Ontology. Revision: 1.2.0. Retrieved from: https://w3id.org/ofbo/1.2.0
Provenance of this page
active

Abstract

This is a placeholder text for the abstract. The abstract should contain a couple of sentences summarizing the ontology and its purpose.

Introduction back to ToC

This is a place holder text for the introduction. The introduction should briefly describe the ontology, its motivation, state of the art and goals.

Organic Flow Battery Ontology: Overview back to ToC

This ontology has the following classes and properties.

Classes

Object Properties

Data Properties

Annotation Properties

Organic Flow Battery Ontology: Description back to ToC

An ontology for representing molecular, electrochemical, thermodynamic, computational, and provenance information relevant to organic flow-battery electrolyte research.

Cross-reference for Organic Flow Battery Ontology classes, object properties and data properties back to ToC

This section provides details for each class and property defined by Organic Flow Battery Ontology.

Classes

ab initio processc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0008001

An ab initio process is a computational process based on quantum chemical methods derived directly from the principles of quantum mechanics, without the use of empirical parameters fitted to experimental data.
Is defined by
https://w3id.org/ofbo
has super-classes
computational process c

absorption spectrumc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003010

An absorption spectrum describes how a molecule or ion absorbs electromagnetic radiation as a function of wavelength or energy. Absorption spectra capture transitions between quantized energy states, providing information about electronic structure, excited states, or vibrational modes.
Is defined by
https://w3id.org/ofbo
has super-classes
spectroscopic property c
has sub-classes
UV–Vis spectrum c, vibrational spectrum c

acceptor numberc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001013

The acceptor number quantifies the ability of a solvent to accept electron density from a Lewis base. It is determined relative to a reference scale in which hexane is assigned an acceptor number of zero. Higher AN values indicate stronger Lewis acidity of the solvent and greater ability to stabilize anions or electron-rich species. Typical examples include: hexane ≈ 0 acetonitrile ≈ 19 water ≈ 54
The acceptor number (AN) is an empirical measure of the Lewis acidity of a solvent. It is defined from the shift in the 31P NMR chemical shift of a standard probe molecule, typically triethylphosphine oxide (TEPO), when dissolved in the solvent.
Is defined by
https://w3id.org/ofbo
has super-classes
solvent acidity basicity c

acid base propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001000

An acid–base property describes the ability of a molecule or solvent to donate or accept protons or electron density, characterizing its behavior as a Brønsted or Lewis acid or base.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical property c
has sub-classes
basicity c, pH c, pKa c, proton affinity c, solvent acidity basicity c

active materialc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0009020

A chemical role realized by a chemical entity when it undergoes reversible oxidation or reduction within an electrochemical system, serving as the charge-storing species.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical role c

anthrone formationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007201

A chemical reaction in which anthraquinone or related quinone structures are reduced and subsequently rearrange to form anthrone derivatives, typically involving protonation and keto–enol type transformations.
Is defined by
https://w3id.org/ofbo
has super-classes
degradation reaction c

aprotic solventc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0009011

A solvent role realized by a chemical entity that lacks an acidic hydrogen capable of hydrogen bonding as a donor, and therefore does not readily donate protons.
Is defined by
https://w3id.org/ofbo
has super-classes
solvent c
is disjoint with
protic solvent c

atomc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/CHEBI_33250

A chemical entity constituting the smallest component of an element having the chemical properties of the element.
has super-classes
chemical entity c

basicityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001010

GB is defined as: GB = −ΔG° (protonation) It is closely related to proton affinity (PA): PA = −ΔH° (protonation) and GB ≈ PA − TΔS° Typical values for small organic molecules range from approximately 600 to 950 kJ mol⁻¹. For example, water has a gas-phase basicity of about 660 kJ mol⁻¹, while amines typically range from 800 to 900 kJ mol⁻¹.
Gas-phase basicity (GB) is the negative standard Gibbs free energy change for the protonation of a neutral molecule B in the gas phase: B (g) + H⁺ (g) → BH⁺ (g) It quantifies the intrinsic tendency of a molecule to accept a proton in the absence of solvent effects.
Is defined by
https://w3id.org/ofbo
has super-classes
acid base property c

bond dissociation energyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0002001

BDE = E_radical1 + E_radical2 − E_molecule, where E_molecule is the energy of the intact molecule and E_radical1/2 are the energies of the resulting radicals Typical range for small organic molecules: 300 to 500 kJ/mol Examples: C–H bond in dimethoxyethane ~410 kJ/mol; C=O bond in ethylene carbonate ~390 kJ/mol
Bond dissociation energy (BDE) is the energy required to homolytically break a specific chemical bond in a molecule, forming two radicals. It reflects the strength of the bond and the molecule's resistance to bond cleavage.
Is defined by
https://w3id.org/ofbo
has super-classes
thermodynamic property c

brominationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007202

A chemical reaction in which a bromine atom is introduced into a molecule, typically replacing a hydrogen atom or adding across a double bond, often as an undesired side reaction in brominated redox flow battery systems.
Is defined by
https://w3id.org/ofbo
has super-classes
degradation reaction c

characterization propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000024

A characterization property describes an observable signature of a chemical entity obtained through spectroscopic or analytical techniques, used to confirm its identity, structure, or electronic environment.
Is defined by
https://w3id.org/ofbo
has super-classes
property c
has sub-classes
spectroscopic property c

characterization propertyc back to ToC or Class ToC

IRI: https://w3id.org/pmd/co/PMD_0020255

a property that is commonly associated with the domain of characterization and testing
has super-classes
property c

charge delocalization indexc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001211

The charge delocalization index is typically calculated using electronic structure methods (e.g., DFT) by analyzing the electron density or population analysis (Mulliken, Löwdin, or natural population analysis). Higher values indicate greater delocalization of charge, which can stabilize charged intermediates and lower the reorganization energy during electron transfer. Delocalization indices can be reported globally (whole molecule) or locally (specific functional group or redox-active site).
The charge delocalization index is a quantitative measure of the extent to which electronic charge is spread over a molecule or a part of a molecule, rather than localized on a single atom or bond. It reflects the distribution of electron density in the oxidized or reduced state of a molecule.
Is defined by
https://w3id.org/ofbo
has super-classes
charge property c

charge propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001210

Charge properties describe the magnitude, distribution, and transfer of electronic charge within and between molecular or ionic species.
Is defined by
https://w3id.org/ofbo
has super-classes
electronic structure c
has sub-classes
charge delocalization index c, partial atomic charges c

charge transferc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007110

A chemical or electrochemical process involving the partial or complete transfer of electronic charge between donor and acceptor species without necessarily forming or breaking covalent bonds.
Is defined by
https://w3id.org/ofbo
has super-classes
reaction c

chemical entityc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/CHEBI_24431

A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances.
is equivalent to
chemical entity c
has super-classes
material entity c
has sub-classes
atom c, group c, molecular entity c

chemical entityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000010

A chemical entity is a physical entity of interest in chemistry, including molecular entities, parts of molecular entities, and chemical substances. For example, an anthraquinone molecule used as a redox-active species, a quinone functional group, and an electrolyte chemical substance are chemical entities.
Is defined by
https://w3id.org/ofbo
has sub-classes
chemical system c, group c, molecular entity c
is in domain of
chemical composition dp, has property op, has representation dp, inchikey dp, iupac name dp, smiles dp
is in range of
has chemical constituent op, is property of op
is disjoint with
property c, process c, role c

chemical hardnessc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001271

η = (IP − EA)/2, where IP is the ionization potential and EA is the electron affinity Typical range for small organic electrolyte molecules: 2 to 6 eV Examples: ethylene carbonate ~4 eV, dimethoxyethane ~3 eV
Chemical hardness measures the resistance of a molecule to change its electron density, reflecting its stability against deformation of the electron cloud or transfer of electrons.
Is defined by
https://w3id.org/ofbo
has super-classes
ionization property c

chemical oxidationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007130

A chemical reaction in which a chemical entity loses one or more electrons to another chemical species (rather than to an electrode), resulting in an increase in its oxidation state.
Is defined by
https://w3id.org/ofbo
has super-classes
reaction c
is disjoint with
electrochemical oxidation c

chemical propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000021

A chemical property is a property that describes the chemical behavior of an entity, such as its reactivity, electronic structure, acid–base character, or redox behavior, as opposed to its physical or bulk-phase behavior.
Is defined by
https://w3id.org/ofbo
has super-classes
property c
has sub-classes
acid base property c, electrochemical property c, electronic structure c, kinetic property c, structural property c, transport property c

chemical propertyc back to ToC or Class ToC

IRI: https://w3id.org/pmd/co/PMD_0020259

a property that is commonly associated with the domain of chemistry
has super-classes
property c

chemical reductionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007131

A chemical reaction in which a chemical entity gains one or more electrons from another chemical species (rather than from an electrode), resulting in a decrease in its oxidation state.
Is defined by
https://w3id.org/ofbo
has super-classes
reaction c
is disjoint with
electrochemical reduction c

chemical rolec back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/CHEBI_51086

A role played by the molecular entity or part thereof within a chemical context.
has super-classes
role c

chemical rolec back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000041

A chemical role is a role realized by a chemical entity in virtue of its participation in a chemical system, such as acting as a solvent, electrolyte, or active material.
Is defined by
https://w3id.org/ofbo
has super-classes
role c
has sub-classes
active material c, electrolyte c, solvent c

chemical shiftc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003025

δ = (ν_sample − ν_ref) / ν_ref × 10^6, where ν_sample is the resonance frequency of the nucleus and ν_ref is that of the reference compound Typical range for ^1H NMR in organic molecules: 0–12 ppm; for ^13C NMR: 0–220 ppm Examples: ^1H in water ~4.8 ppm, ^1H in ethylene carbonate ~4.3 ppm; ^13C in carbonyl carbon of ethylene carbonate ~155 ppm
Chemical shift is the resonant frequency of a nucleus relative to a reference in nuclear magnetic resonance (NMR) spectroscopy. It reflects the local electronic environment around the nucleus and how it shields or deshields the applied magnetic field.
Is defined by
https://w3id.org/ofbo
has super-classes
NMR spectrum c

chemical systemc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000014

A chemical system is a chemical entity consisting of one or more chemical entities considered together in a defined composition, environment, or experimental context. A chemical system may include solvents, solutes, electrolytes, active materials, additives, ions, and other chemical constituents.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical entity c
is in domain of
has chemical constituent op

collection of specimensc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/OBI_0002076

A material entity that has two or more specimens as its parts.
Source
OBIB, OBI
Example 
Blood cells collected from multiple donors over the course of a study.
is equivalent to
material entity c and (has member op only specimen c)
has super-classes
material entity c

computational processc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0008000

A computational process is a formal algorithm or protocol used to model and predict molecular or material properties using theoretical and numerical techniques. Computational processes can range from empirical force fields to quantum chemical calculations, and are used to simulate electronic structure, thermodynamics, kinetics, or molecular dynamics. For ab initio quantum chemical methods, standardized terminology from the MDO calculation module is used to describe the method type, level of theory, and basis sets.
Is defined by
https://w3id.org/ofbo
has super-classes
planned process c
has sub-classes
ab initio process c, machine learning process c
is in domain of
has level of theory dp

condensed dual descriptorc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001261

Δf_k = f_k⁺ − f_k⁻, where f_k⁺ is the electrophilic Fukui function and f_k⁻ is the nucleophilic Fukui function at atom k Typical range: −1 to 1 per site, where negative values indicate electrophilic susceptibility and positive values indicate nucleophilic susceptibility Examples: in H2O, oxygen has a negative dual descriptor (more electrophilic), while hydrogens have positive values (more nucleophilic); in carbonyls, the carbonyl carbon is negative and the oxygen is positive
The condensed dual descriptor combines the electrophilic and nucleophilic Fukui functions to indicate whether a specific atom in a molecule is more prone to electrophilic or nucleophilic attack. Positive values suggest preference for nucleophilic attack, while negative values indicate preference for electrophilic attack.
Is defined by
https://w3id.org/ofbo
has super-classes
fukui function c

continuantc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000002

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
has super-classes
entity c
has sub-classes
generically dependent continuant c, independent continuant c, specifically dependent continuant c
is disjoint with
occurrent c

continuant fiat boundaryc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000140

b is a continuant fiat boundary = Def. b is an immaterial entity that is of zero, one or two dimensions and does not include a spatial region as part. (axiom label in BFO2 Reference: [029-001])
Is defined by
http://purl.obolibrary.org/obo/bfo.owl
has super-classes
immaterial entity c
has sub-classes
one-dimensional continuant fiat boundary c, two-dimensional continuant fiat boundary c, zero-dimensional continuant fiat boundary c
is disjoint with
spatial region c

cycle count specificationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001602

A cyclic voltammetry specification that specifies the number of potential cycles performed during cyclic voltammetry.
Is defined by
https://w3id.org/ofbo
has super-classes
cyclic voltammetry specification c

cyclic voltammetry specificationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000034

A process specification that specifies an aspect of a cyclic voltammetry process.
Is defined by
https://w3id.org/ofbo
has super-classes
process specification c
has sub-classes
cycle count specification c, potential window specification c, scan rate specification c

degradation reactionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007200

A chemical or electrochemical reaction mechanism that, in the context of redox-active electrolyte molecules, alters molecular structure or composition in a way that leads to loss of intended function, redox activity, or stability. Degradation reactions often involve bond cleavage, rearrangement, dimerization, hydrolysis, or other transformations that reduce the reversibility or performance of the species under operational conditions.
Is defined by
https://w3id.org/ofbo
has super-classes
reaction c
has sub-classes
anthrone formation c, bromination c, disproportionation c, gem diol formation c, hydrolysis c, michael addition c, protodesulfonation c, tautomerization c

densityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0004001

ρ = m / V, where m is the mass and V is the volume of the sample Typical range for small organic electrolyte solvents: 0.8 to 1.5 g/cm³ Examples: ethylene carbonate ~1.32 g/cm³; dimethoxyethane ~0.87 g/cm³
Density is the mass of a substance per unit volume. In molecular systems and liquids, it reflects how closely molecules are packed and is influenced by molecular size, interactions, and temperature.
Is defined by
https://w3id.org/ofbo
has super-classes
fluid mechanics property c

diffusion coefficientc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001501

D = lim_{t→∞} ⟨|r(t) − r(0)|²⟩ / (6·t) for three-dimensional diffusion, where r(t) is the particle position at time t Typical range for small organic electrolyte molecules: 0.5 to 3 × 10⁻⁹ m²/s Examples: Li⁺ in ethylene carbonate ~1 × 10⁻⁹ m²/s; dimethoxyethane ~2 × 10⁻⁹ m²/s
The diffusion coefficient quantifies the rate at which particles (molecules, ions) move through a medium due to random thermal motion. It reflects how quickly species can migrate in a solvent or electrolyte.
Is defined by
https://w3id.org/ofbo
has super-classes
transport property c

dipole momentc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001221

Dipole moment μ = Σ_i q_i * r_i, where q_i is the partial charge on atom i and r_i is its position vector relative to the molecular center Typical range for small organic molecules: 0–10 Debye Examples: water ~1.85 D, acetonitrile ~3.9 D
The dipole moment of a molecule is a vector quantity that measures the separation of positive and negative charge centers within the molecule. It reflects the overall polarity of the molecule and its tendency to interact with electric fields or polar solvents.
Is defined by
https://w3id.org/ofbo
has super-classes
electric response c

dispositionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000016

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
an atom of element X has the disposition to decay to an atom of element Y
certain people have a predisposition to colon cancer
children are innately disposed to categorize objects in certain ways.
the cell wall is disposed to filter chemicals in endocytosis and exocytosis
has super-classes
realizable entity c
has sub-classes
function c
is disjoint with
role c

disproportionationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007204

A redox reaction in which a single chemical species is simultaneously oxidized and reduced, forming two products with different oxidation states.
Is defined by
https://w3id.org/ofbo
has super-classes
degradation reaction c

donor numberc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001014

Donor number represents the ability of a solvent to donate electron density to a Lewis acid. It corresponds to the enthalpy change of the reaction: solvent + SbCl5 → solvent–SbCl5 adduct DN = −ΔH° (adduct formation) The donor number is typically expressed in kcal/mol. Higher donor numbers indicate stronger electron-pair donating ability and stronger coordination to cations. Typical examples include: water ≈ 18 acetonitrile ≈ 14 tetrahydrofuran (THF) ≈ 20 dimethyl sulfoxide (DMSO) ≈ 30
The donor number (DN) is a quantitative measure of the Lewis basicity of a solvent. It is defined as the negative enthalpy of formation of the adduct between the solvent and a standard Lewis acid, typically antimony pentachloride (SbCl5), measured in a non-coordinating solvent.
Is defined by
https://w3id.org/ofbo
has super-classes
solvent acidity basicity c

electric responsec back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001220

Electric response properties describe how a molecule, ion, or material responds to external electric fields, including polarization, induced dipoles, and overall dielectric behavior.
Is defined by
https://w3id.org/ofbo
has super-classes
electronic structure c
has sub-classes
dipole moment c, electrostatic potential c, polarizability c

electrochemical oxidationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007121

The anodic half-reaction of a reversible electrochemical redox couple, in which a chemical entity loses one or more electrons at an electrode, resulting in an increase in its oxidation state.
Is defined by
https://w3id.org/ofbo
has super-classes
electrochemical reaction c
is disjoint with
electrochemical reduction c, chemical oxidation c

electrochemical propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001100

An electrochemical property describes how a molecule, ion, or material behaves in an electrochemical environment, including its tendency to undergo oxidation or reduction and its response to applied electrical potentials.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical property c
has sub-classes
electrochemical window c, peak current ratio c, peak potential gap c, redox potential c

electrochemical reactionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007120

A reaction involving the transfer of electrons between chemical species and an electrode, driven by an applied electrochemical potential. In the context of redox flow batteries, electrochemical oxidation and reduction are treated as the forward and reverse directions of a single reversible redox couple.
Is defined by
https://w3id.org/ofbo
has super-classes
reaction c
has sub-classes
electrochemical oxidation c, electrochemical reduction c
is in domain of
has electron transfer number dp

electrochemical reductionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007122

The cathodic half-reaction of a reversible electrochemical redox couple, in which a chemical entity gains one or more electrons at an electrode, resulting in a decrease in its oxidation state.
Is defined by
https://w3id.org/ofbo
has super-classes
electrochemical reaction c
is disjoint with
electrochemical oxidation c, chemical reduction c

electrochemical windowc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001101

Electrochemical window is typically measured in volts versus a reference electrode and depends on both the oxidation potential of the solvent (upper limit) and the reduction potential (lower limit). Typical ranges for common solvents: water: 1.23 V acetonitrile: ~5.5 V dimethyl sulfoxide (DMSO): ~4.5 V A wider electrochemical window allows higher cell voltages and more energetic storage without solvent degradation.
The electrochemical window of a solvent or electrolyte is the potential range over which it is electrochemically stable, meaning no significant oxidation or reduction of the solvent occurs. It defines the limits within which redox-active species can operate without solvent decomposition.
Is defined by
https://w3id.org/ofbo
has super-classes
electrochemical property c

electrolytec back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0009001

A chemical role realized by a chemical entity when it is dissolved or dispersed within a solution and contributes to its ionic conductivity by dissociating into or otherwise supporting mobile ions.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical role c
has sub-classes
supporting electrolyte c

electron affinityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001272

EA = E(neutral) − E(anion), where E(neutral) is the energy of the neutral molecule and E(anion) is the energy of the molecule after gaining one electron Typical range for small organic electrolyte molecules: 0 to 3 eV Examples: ethylene carbonate ~1.2 eV, dimethoxyethane ~0.5 eV
Electron affinity is the energy change associated with adding an electron to a neutral molecule, representing the molecule's tendency to accept electrons.
Is defined by
https://w3id.org/ofbo
has super-classes
ionization property c

electronic energyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001230

E = ⟨Ψ|Ĥ_electronic|Ψ⟩, where Ψ is the electronic wavefunction and Ĥ_electronic is the electronic Hamiltonian Example: for ethylene carbonate, E ~ −382.5 Hartree; for dimethoxyethane, E ~ −154.3 Hartree
Electronic energy is the sum of the energies of all electrons in a molecule obtained from a quantum chemical calculation. It reflects the overall electronic stability of the molecule.
Is defined by
https://w3id.org/ofbo
has super-classes
electronic structure c

electronic structurec back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001200

Electronic structure properties describe the distribution, energies, and interactions of electrons in a molecule, ion, or solid as determined by its quantum-mechanical electronic structure.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical property c
has sub-classes
charge property c, electric response c, electronic energy c, electrophilicity c, excitation energy c, frontier orbitals c, fukui function c, ionization property c, vibrational frequencies c

electrophilic fukui functionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001262

f_k⁺ = ρ_N+1(k) − ρ_N(k), where ρ_N(k) is the electron density at atom k in the neutral molecule and ρ_N+1(k) is the density after adding one electron Typical range: 0 (low susceptibility) to ~1 (high susceptibility) per site Examples: in H2O, oxygen has a higher electrophilic Fukui function than hydrogens; in carbonyls, the carbonyl carbon is the most electrophilic site
The electrophilic Fukui function quantifies the susceptibility of specific atoms in a molecule to undergo nucleophilic attack. It indicates which sites are more likely to accept electrons based on changes in electron density upon adding an electron.
Is defined by
https://w3id.org/ofbo
has super-classes
fukui function c

electrophilicityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001240

Electrophilicity describes the tendency of a molecule or a specific site within a molecule to accept electrons. It quantifies how susceptible the system is to nucleophilic attack.
Is defined by
https://w3id.org/ofbo
has super-classes
electronic structure c
has sub-classes
global electrophilicity index c, local electrophilicity c

electrostatic potentialc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001222

Mathematical notation / calculation: Using atomic charges: V(r) = Σ (qi / |r − Ri|) Using electron density: V(r) = ∫ (ρ(r') / |r − r'|) dr' − Σ (ZA / |r − RA|) Typical range for small organic molecules: ~ −5 to +5 V (rough order of magnitude; depends on molecule and reference point) Examples: Water: negative region near O, positive near H Benzene: relatively uniform ESP over π-system
The electric potential generated by the molecular charge distribution at a point in space. Calculated from electron density or atomic partial charges.
Is defined by
https://w3id.org/ofbo
has super-classes
electric response c

enthalpyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0002002

H = U + pV, where U is the internal energy, p is the pressure, and V is the volume. Only relative energies have significant meaning. Typical range for small organic molecules: varies widely depending on size and composition; relative changes (ΔH) for reactions are typically −200 to +200 kJ/mol Examples: ΔH of ethylene carbonate ring-opening ~−50 kJ/mol; ΔH of dimethoxyethane oxidation ~+30 kJ/mol
Enthalpy (H) is the total heat content of a system at constant pressure, representing the sum of its internal energy and the energy associated with pressure–volume work. In molecular systems, it is often used to evaluate reaction energetics and thermodynamic stability.
Is defined by
https://w3id.org/ofbo
has super-classes
thermodynamic property c
has sub-classes
heat of formation c

entityc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000001

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
Julius Caesar
Verdi’s Requiem
the Second World War
your body mass index
has super-classes
Thing c
has sub-classes
continuant c, occurrent c

entity massc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001302

The molar mass of a chemical entity is the mass of one mole of that entity, calculated as the sum of the atomic masses of its constituent atoms, typically expressed in grams per mole (g/mol).
Is defined by
https://w3id.org/ofbo
has super-classes
structural property c

entity volumec back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001301

Calculation: Ventity = Σ (4/3 π ri³) − overlap corrections, where ri is the van der Waals radius of atom i; optionally, solvent-accessible volume can be computed using a probe sphere over the surface. Typical range for small organic molecules: ~25–100 ų Examples: methane ~28 ų, ethanol ~48 ų, benzene ~88 ų, quinone derivative ~95 ų
The three-dimensional space occupied by a chemical entity, such as a molecule, ion, or radical, derived from its atomic coordinates. Entity volume depends on the van der Waals radii of atoms and the overall geometry of the species. It is a calculated structural property, not a fixed molecular constant, and can change with conformation or solvation environment.
Is defined by
https://w3id.org/ofbo
has super-classes
structural property c

entropyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0002004

S = k_B ln Ω, where k_B is the Boltzmann constant and Ω is the number of accessible microstates Typical range for small organic molecules: 100 to 400 J/mol·K Examples: ethylene carbonate ~200 J/mol·K; dimethoxyethane ~250 J/mol·K
Entropy (S) is a measure of the disorder or randomness in a system. In molecular systems, it reflects the number of accessible microstates and the flexibility or freedom of motion of the molecules.
Is defined by
https://w3id.org/ofbo
has super-classes
thermodynamic property c

EPR spectrumc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003021

The EPR spectrum describes the interaction of unpaired electron spins with an external magnetic field, providing information about electronic structure, spin distribution, and local magnetic environments in paramagnetic species.
Is defined by
https://w3id.org/ofbo
has super-classes
magnetic resonance spectrum c
has sub-classes
g tensor c, hyperfine tensor c

excitation energyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003030

ΔE_exc = E_excited − E_ground, where E_ground is the energy of the electronic ground state and E_excited is the energy of the excited state Typical range for small organic molecules: 2 to 8 eV Examples: ethylene carbonate first singlet excitation ~6 eV, dimethoxyethane first singlet excitation ~5 eV
Excitation energy is the energy required to promote a molecule from its electronic ground state to an excited electronic state. It reflects the energy difference between the occupied and unoccupied molecular orbitals involved in the transition, and is commonly derived from UV–Vis absorption data or excited-state calculations.
Is defined by
https://w3id.org/ofbo
has super-classes
electronic structure c

experimental processc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0008500

An experimental process is a planned process carried out in a laboratory setting, using physical instrumentation and materials, to observe, measure, or characterize the properties or behavior of chemical entities.
Is defined by
https://w3id.org/ofbo
has super-classes
planned process c

fiat object partc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000024

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
or with divisions drawn by cognitive subjects for practical reasons, such as the division of a cake (before slicing) into (what will become) slices (and thus member parts of an object aggregate). However, this does not mean that fiat object parts are dependent for their existence on divisions or delineations effected by cognitive subjects. If, for example, it is correct to conceive geological layers of the Earth as fiat object parts of the Earth, then even though these layers were first delineated in recent times, still existed long before such delineation and what holds of these layers (for example that the oldest layers are also the lowest layers) did not begin to hold because of our acts of delineation.Treatment of material entity in BFOExamples viewed by some as problematic cases for the trichotomy of fiat object part, object, and object aggregate include: a mussel on (and attached to) a rock, a slime mold, a pizza, a cloud, a galaxy, a railway train with engine and multiple carriages, a clonal stand of quaking aspen, a bacterial community (biofilm), a broken femur. Note that, as Aristotle already clearly recognized, such problematic cases – which lie at or near the penumbra of instances defined by the categories in question – need not invalidate these categories. The existence of grey objects does not prove that there are not objects which are black and objects which are white; the existence of mules does not prove that there are not objects which are donkeys and objects which are horses. It does, however, show that the examples in question need to be addressed carefully in order to show how they can be fitted into the proposed scheme, for example by recognizing additional subdivisions [29
the FMA:regional parts of an intact human body.
the Western hemisphere of the Earth
the division of the brain into regions
the division of the planet into hemispheres
the dorsal and ventral surfaces of the body
the upper and lower lobes of the left lung
has super-classes
material entity c

fluid mechanics propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000023

A fluid dynamics property describes the collective physical behavior of molecules and ions in condensed, flowing phases, including their motion, flow resistance, and packing. It reflects how microscopic interactions translate into macroscopic observable bulk-phase behavior.
Is defined by
https://w3id.org/ofbo
has super-classes
property c
has sub-classes
density c, viscosity c

fluid mechanics propertyc back to ToC or Class ToC

IRI: https://w3id.org/pmd/co/PMD_0020316

a property that is commonly associated with the domain of fluid mechanics
has super-classes
property c

frontier orbitalsc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001250

Frontier orbital properties describe the energies and characteristics of the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO). They reflect the frontier electronic states that govern a molecule's chemical reactivity.
Is defined by
https://w3id.org/ofbo
has super-classes
electronic structure c
has sub-classes
HOMO energy c, HOMO–LUMO gap c, LUMO energy c

fukui functionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001260

Fukui function properties describe the change in electron density at a specific site or overall in a molecule upon addition or removal of electrons. They indicate which atoms or regions are most likely to participate in nucleophilic or electrophilic reactions.
Is defined by
https://w3id.org/ofbo
has super-classes
electronic structure c
has sub-classes
condensed dual descriptor c, electrophilic fukui function c, nucleophilic fukui function c

functionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000034

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
the function of a hammer to drive in nails
the function of a heart pacemaker to regulate the beating of a heart through electricity
the function of amylase in saliva to break down starch into sugar
has super-classes
disposition c

g tensorc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003023

The g tensor is a 3×3 matrix: g = [g_xx, g_xy, g_xz; g_yx, g_yy, g_yz; g_zx, g_zy, g_zz], with principal components g_x, g_y, g_z obtained by diagonalization. Typical values for organic radicals: g ~2.002–2.005 Examples: methyl radical g ~2.003, oxygen-centered radical in carbonate solvents g ~2.004
The g tensor describes the interaction between the electronic spin and an external magnetic field in electron paramagnetic resonance (EPR) spectroscopy. It reflects deviations from the free-electron g value due to the molecular electronic environment and spin–orbit coupling.
Is defined by
https://w3id.org/ofbo
has super-classes
EPR spectrum c

gem diol formationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007205

A chemical reaction in which a carbonyl group reacts with water to form a geminal diol, containing two hydroxyl groups bonded to the same carbon atom.
Is defined by
https://w3id.org/ofbo
has super-classes
degradation reaction c

generically dependent continuantc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000031

b is a generically dependent continuant = Def. b is a continuant that g-depends_on one or more other entities. (axiom label in BFO2 Reference: [074-001])
Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
The entries in your database are patterns instantiated as quality instances in your hard drive. The database itself is an aggregate of such patterns. When you create the database you create a particular instance of the generically dependent continuant type database. Each entry in the database is an instance of the generically dependent continuant type IAO: information content entity.
the pdf file on your laptop, the pdf file that is a copy thereof on my laptop
the sequence of this protein molecule; the sequence that is a copy thereof in that protein molecule.
has super-classes
continuant c
is disjoint with
independent continuant c, specifically dependent continuant c

gibbs free energyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0002005

G = H − T·S, where H is enthalpy, T is temperature, and S is entropy. Only relative energies have significant meaning. Typical range for small organic molecules: −200 to +200 kJ/mol for reaction free energies Examples: ΔG of ethylene carbonate ring-opening ~−20 kJ/mol; ΔG of dimethoxyethane oxidation ~+10 kJ/mol
Gibbs free energy (G) is a thermodynamic quantity that combines enthalpy and entropy to determine the spontaneity of a process at constant temperature and pressure. It reflects the maximum reversible work a system can perform.
Is defined by
https://w3id.org/ofbo
has super-classes
thermodynamic property c
has sub-classes
gibbs free energy of activation c, gibbs free energy of reaction c

gibbs free energy of activationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0002006

G_a = G_TS − G_reactant, where E_TS is the energy of the transition state and E_reactant is the energy of the initial molecule Typical range for small organic electrolyte molecules: 50 to 200 kJ/mol, depending on the reaction pathway Examples: ethylene carbonate decomposition via ring-opening ~120 kJ/mol; dimethoxyethane oxidative degradation ~90 kJ/mol
The gibbs free energy of activation is the minimum free energy required for a molecule to undergo a chemical transformation via a given reaction pathway. It represents the kinetic stability of the molecule under given conditions.
Is defined by
https://w3id.org/ofbo
has super-classes
gibbs free energy c

gibbs free energy of reactionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0002007

ΔG_rxn = G_products − G_reactant, where G_reactant is the Gibbs free energy of the intact molecule and G_products is that of the products Typical range for small organic electrolyte molecules: −100 to +50 kJ/mol, depending on the reaction Examples: ethylene carbonate ring-opening degradation ~−20 kJ/mol; dimethoxyethane oxidative degradation ~−10 kJ/mol
The gibbs free energy of reaction is the change in Gibbs free energy associated with the chemical reaction of a molecule. It reflects the thermodynamic favorability of the reaction process.
Is defined by
https://w3id.org/ofbo
has super-classes
gibbs free energy c

global electrophilicity indexc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001241

ω = μ² / (2η), where μ = −(IP + EA)/2 Typical range for small organic molecules: ~0.1–5 eV (depends on system) Examples: water (strong electrophile) has high ω; alkanes (weak electrophiles) have low ω
The global electrophilicity index (ω) quantifies the ability of a molecule to accept electrons, based on its ionization potential (IP) and electron affinity (EA). It reflects the overall electrophilic character of a molecule, with higher values indicating stronger electron-acceptor behavior.
Is defined by
https://w3id.org/ofbo
has super-classes
electrophilicity c

groupc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/CHEBI_24433

A defined linked collection of atoms or a single atom within a molecular entity.
has super-classes
chemical entity c

groupc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000013

A group is a recurring substructure or arrangement of atoms within a molecular entity (such as a functional group) that confers characteristic chemical behavior, independent of the rest of the molecular structure in which it occurs.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical entity c

heat of formationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0002003

ΔH_f = H_compound − Σ H_elements, where H_compound is the enthalpy of the compound and H_elements are the enthalpies of the constituent elements in their standard states Typical range for small organic molecules: −500 to 0 kJ/mol Examples: ethylene carbonate ΔH_f ~−350 kJ/mol; dimethoxyethane ΔH_f ~−250 kJ/mol
Heat of formation (ΔH_f) is the change in enthalpy when one mole of a compound is formed from its constituent elements in their standard states. It reflects the thermodynamic stability of the compound relative to its elements.
Is defined by
https://w3id.org/ofbo
has super-classes
enthalpy c

heterogeneous rate constantc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001402

For a simple one-electron redox reaction at an electrode: Oxidized + e⁻ ⇌ Reduced The heterogeneous rate constant, k₀, is defined at standard conditions and can be measured by cyclic voltammetry or electrochemical impedance spectroscopy. It has units of cm/s. The magnitude of k₀ reflects the speed of electron transfer between the redox species and the electrode surface. Larger k₀ values indicate faster electron transfer and more reversible behavior.
The heterogeneous rate constant is the rate constant for an electron transfer reaction occurring at an electrode interface. It quantifies the intrinsic electron-transfer kinetics of a redox couple under reversible or quasi-reversible conditions.
Is defined by
https://w3id.org/ofbo
has super-classes
rate constant c

historyc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000182

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
has super-classes
process c
is disjoint with
process profile c

HOMO energyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001251

ε_HOMO = energy of the highest occupied molecular orbital Typical range for small organic electrolyte molecules: −10 to −5 eV Examples: ethylene carbonate ~−9 eV, dimethoxyethane ~−6 eV
HOMO energy is the energy of the highest occupied molecular orbital of a molecule. It represents the energetic level of the most weakly bound electrons and characterizes the molecule's ability to donate electrons. Has been observed to correlate with redox potential.
Is defined by
https://w3id.org/ofbo
has super-classes
frontier orbitals c

HOMO–LUMO gapc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001252

ΔE_HL = ε_LUMO − ε_HOMO Typical range for small organic electrolyte molecules: 5 to 10 eV Examples: ethylene carbonate ~8 eV, dimethoxyethane ~7 eV
The HOMO–LUMO gap is the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) of a molecule. It reflects the electronic stability of a molecule and the energy required to promote an electron from the HOMO to the LUMO.
Is defined by
https://w3id.org/ofbo
has super-classes
frontier orbitals c

hydrationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007005

The specific solvation of a solute by water molecules, forming a structured hydration shell around ions or polar molecules.
Is defined by
https://w3id.org/ofbo
has super-classes
solvation c

hydrogen bondingc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007001

A directional, non-covalent interaction between a hydrogen atom covalently bound to an electronegative donor atom (such as O or N) and an electronegative acceptor atom with a lone pair of electrons.
Is defined by
https://w3id.org/ofbo
has super-classes
interaction c

hydrolysisc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007206

A chemical reaction in which a molecule reacts with water, resulting in the cleavage of a covalent bond and formation of two or more products. Hydrolysis often involves nucleophilic attack by water on electrophilic centers such as esters, amides, carbonyls, or sulfonates.
Is defined by
https://w3id.org/ofbo
has super-classes
degradation reaction c

hyperfine tensorc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003022

The hyperfine tensor is a 3×3 matrix: A = [A_xx, A_xy, A_xz; A_yx, A_yy, A_yz; A_zx, A_zy, A_zz], with principal components A_x, A_y, A_z obtained by diagonalization. Typical values for organic radicals: A ~0–10 mT depending on the nucleus. Examples: methyl radical ^1H A ~2 mT; oxygen-centered radical in carbonate solvents ^17O A ~5 mT
The hyperfine tensor describes the interaction between an unpaired electron's magnetic moment and nearby nuclear spins in electron paramagnetic resonance (EPR) spectroscopy. It reflects the distribution of spin density over the molecule and the coupling with specific nuclei.
Is defined by
https://w3id.org/ofbo
has super-classes
EPR spectrum c

immaterial entityc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000141

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
has super-classes
independent continuant c
has sub-classes
continuant fiat boundary c, site c, spatial region c
is disjoint with
material entity c

implicit solvationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007006

A computational representation of solvent effects in which the solvent is modeled as a continuous dielectric medium rather than as discrete molecules. The solute is placed in a cavity within the dielectric environment, and the solvent influence on the solute's electronic structure and energetics is described through polarization of the surrounding continuum.
Is defined by
https://w3id.org/ofbo
has super-classes
solvation c

implicit solvation modelc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000035

A process specification describing a computational model that represents solvent effects as a continuous dielectric medium rather than as explicit solvent molecules. Examples include PCM, CPCM, COSMO, SMD, and SM8.
Is defined by
https://w3id.org/ofbo
has super-classes
process specification c

independent continuantc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000004

b is an independent continuant = Def. b is a continuant which is such that there is no c and no t such that b s-depends_on c at t. (axiom label in BFO2 Reference: [017-002])
Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
a chair
a heart
a leg
a molecule
a spatial region
an atom
an orchestra.
an organism
the bottom right portion of a human torso
the interior of your mouth
has super-classes
continuant c
has sub-classes
immaterial entity c, material entity c
is in domain of
has role op
is in range of
role of op
is disjoint with
specifically dependent continuant c, generically dependent continuant c

interactionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007000

An interaction is a process in which two or more chemical entities influence each other through physical or chemical forces, without necessarily forming or breaking covalent bonds.
Is defined by
https://w3id.org/ofbo
has super-classes
physico-chemical process c
has sub-classes
hydrogen bonding c, ion ion interaction c, ion solvent interaction c, solvation c

ion ion interactionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007002

Electrostatic interactions between cations and anions in solution, which may result in ion pairs or clusters.
Is defined by
https://w3id.org/ofbo
has super-classes
interaction c

ion solvent interactionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007003

Non-covalent interactions between ions and surrounding solvent molecules, typically involving coordination, dipole interactions, or hydrogen bonding.
Is defined by
https://w3id.org/ofbo
has super-classes
interaction c

ionic conductivityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001502

σ = Σ_i z_i²·F²·c_i·D_i / (R·T), where z_i is the ion charge, c_i its concentration, D_i its diffusion coefficient, F is Faraday's constant, R is the gas constant, and T is temperature Typical range for liquid organic electrolytes: 1 × 10⁻³ to 1 × 10⁻¹ S/cm Examples: 1 M LiPF6 in ethylene carbonate/dimethyl carbonate mixture ~1 × 10⁻² S/cm; NaCl in dimethoxyethane ~5 × 10⁻³ S/cm
Ionic conductivity is a measure of an electrolyte's ability to conduct electric current via the movement of ions. It reflects the mobility and concentration of charge carriers in the solution.
Is defined by
https://w3id.org/ofbo
has super-classes
transport property c

ionization potentialc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001273

IP = E(cation) − E(neutral), where E(neutral) is the energy of the neutral molecule and E(cation) is the energy after removing one electron Typical range for small organic electrolyte molecules: 7 to 12 eV Examples: ethylene carbonate ~10 eV, dimethoxyethane ~8 eV
Ionization potential is the energy required to remove an electron from a neutral molecule, representing the molecule's tendency to lose electrons.
Is defined by
https://w3id.org/ofbo
has super-classes
ionization property c

ionization propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001270

Ionization properties describe the tendency of a molecule or atom to lose or gain electrons, reflecting its reactivity and stability in redox or electrochemical processes.
Is defined by
https://w3id.org/ofbo
has super-classes
electronic structure c
has sub-classes
chemical hardness c, electron affinity c, ionization potential c

IR spectrumc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003013

Absorbance or transmittance is plotted versus wavenumber (cm⁻¹). Typical vibrational frequencies for organic molecules range from 400 to 4000 cm⁻¹. Examples: C=O stretching in ethylene carbonate ~1800 cm⁻¹; C–H stretching in dimethoxyethane ~2900 cm⁻¹
The IR spectrum represents the absorption of infrared light by a molecule as a function of frequency or wavenumber. It reflects vibrational transitions within the molecule, providing information about bond strengths, functional groups, and molecular structure.
Is defined by
https://w3id.org/ofbo
has super-classes
vibrational spectrum c

kinetic propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001400

A kinetic property describes the rate at which a chemical or electrochemical process proceeds, as opposed to its thermodynamic favorability.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical property c
has sub-classes
rate constant c

local electrophilicityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001242

ω_k = ω × f_k⁺, where ω is the global electrophilicity index and f_k⁺ is the electrophilic Fukui function at atom k Typical range: 0 (low reactivity) to ~1 (high reactivity) per site (normalized for the molecule) Examples: in H2O, oxygen has higher local electrophilicity than hydrogens; in carbonyls, the carbonyl carbon is the most electrophilic site
Local electrophilicity quantifies the site-specific electron-accepting ability of a molecule. It is derived by weighting the global electrophilicity index (ω) with the electrophilic Fukui function, indicating which atoms are more likely to undergo nucleophilic attack.
Is defined by
https://w3id.org/ofbo
has super-classes
electrophilicity c

LUMO energyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001253

ε_LUMO = energy of the lowest unoccupied molecular orbital Typical range for small organic electrolyte molecules: −1 to 5 eV Examples: ethylene carbonate ~1 eV, dimethoxyethane ~3 eV
LUMO energy is the energy of the lowest unoccupied molecular orbital of a molecule, representing the lowest-energy orbital available to accept electrons during chemical reactions.
Is defined by
https://w3id.org/ofbo
has super-classes
frontier orbitals c

machine learning processc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0008002

A machine learning process is a computational process that uses statistical models and algorithms to learn patterns from data and make predictions or decisions without being explicitly programmed. In chemistry and materials science, machine learning processes can model molecular properties, potential energy surfaces, and reaction outcomes, often providing efficient approximations of quantum chemical or experimental results.
Is defined by
https://w3id.org/ofbo
has super-classes
computational process c
is in domain of
algorithm dp

magnetic resonance spectrumc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003020

Magnetic resonance properties describe how nuclei or unpaired electrons interact with external magnetic fields. They provide information about local electronic environments, spin distributions, and magnetic interactions in molecules.
Is defined by
https://w3id.org/ofbo
has super-classes
spectroscopic property c
has sub-classes
EPR spectrum c, NMR spectrum c

material entityc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000040

An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time.
Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
a flame
a forest fire
a human being
a hurricane
a photon
a puff of smoke
a sea wave
a tornado
an aggregate of human beings.
an energy wave
an epidemic
the undetached arm of a human being
has super-classes
independent continuant c
has sub-classes
chemical entity c, collection of specimens c, fiat object part c, object c, object aggregate c, specimen c
is disjoint with
immaterial entity c

michael additionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007207

A nucleophilic addition reaction in which a nucleophile adds to an α,β-unsaturated carbonyl or related electron-deficient system.
Is defined by
https://w3id.org/ofbo
has super-classes
degradation reaction c

molecular entityc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/CHEBI_23367

Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.
has super-classes
chemical entity c

molecular entityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000011

A molecular entity is any constitutionally or isotopically distinct atom, molecule, ion, radical, or complex, considered as a discrete chemical unit.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical entity c
has sub-classes
molecule c
is in domain of
has core SMILES dp, has reaction op
is in range of
has specified product op, has specified reactant op, is reaction of op

moleculec back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000012

A molecule is a chemically bonded assembly of two or more atoms that behaves as a discrete chemical unit. It has a defined composition, structure, and connectivity, and can exist in various physical and electronic states, including specific geometries, charge states, and spin multiplicities.
Is defined by
https://w3id.org/ofbo
has super-classes
molecular entity c

NMR spectrumc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003024

The NMR spectrum describes how atomic nuclei interact with external magnetic fields, providing information about the local electronic environment and molecular structure.
Is defined by
https://w3id.org/ofbo
has super-classes
magnetic resonance spectrum c
has sub-classes
chemical shift c, shielding tensor c

nucleophilic fukui functionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001263

f_k⁻ = ρ_N(k) − ρ_N−1(k), where ρ_N(k) is the electron density at atom k in the neutral molecule and ρ_N−1(k) is the density after removing one electron Typical range: 0 (low susceptibility) to ~1 (high susceptibility) per site Examples: in H2O, hydrogens have higher nucleophilic Fukui function than oxygen; in carbonyls, the oxygen atom is the most nucleophilic site
The nucleophilic Fukui function quantifies the susceptibility of specific atoms in a molecule to undergo electrophilic attack. It indicates which sites are more likely to donate electrons based on changes in electron density upon removing an electron.
Is defined by
https://w3id.org/ofbo
has super-classes
fukui function c

objectc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000030

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
atom
cell
cells and organisms
engineered artifacts
grain of sand
molecule
organelle
organism
planet
solid portions of matter
star
has super-classes
material entity c

object aggregatec back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000027

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Source
ISBN:978-3-938793-98-5pp124-158#Thomas Bittner and Barry Smith, 'A Theory of Granular Partitions', in K. Munn and B. Smith (eds.), Applied Ontology: An Introduction, Frankfurt/Lancaster: ontos, 2008, 125-158.
Example 
a collection of cells in a blood biobank.
a swarm of bees is an aggregate of members who are linked together through natural bonds
a symphony orchestra
an organization is an aggregate whose member parts have roles of specific types (for example in a jazz band, a chess club, a football team)
defined by fiat: the aggregate of members of an organization
defined through physical attachment: the aggregate of atoms in a lump of granite
defined through physical containment: the aggregate of molecules of carbon dioxide in a sealed container
defined via attributive delimitations such as: the patients in this hospital
the aggregate of bearings in a constant velocity axle joint
the aggregate of blood cells in your body
the nitrogen atoms in the atmosphere
the restaurants in Palo Alto
your collection of Meissen ceramic plates.
has super-classes
material entity c

occurrentc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000003

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
has super-classes
entity c
has sub-classes
process c, process boundary c, spatiotemporal region c, temporal region c
is disjoint with
continuant c

one-dimensional continuant fiat boundaryc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000142

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
The Equator
all geopolitical boundaries
all lines of latitude and longitude
the line separating the outer surface of the mucosa of the lower lip from the outer surface of the skin of the chin.
the median sulcus of your tongue
has super-classes
continuant fiat boundary c
is disjoint with
two-dimensional continuant fiat boundary c, zero-dimensional continuant fiat boundary c

one-dimensional spatial regionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000026

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
an edge of a cube-shaped portion of space.
has super-classes
spatial region c
is disjoint with
three-dimensional spatial region c

one-dimensional temporal regionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000038

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
the temporal region during which a process occurs.
has super-classes
temporal region c
is disjoint with
zero-dimensional temporal region c

Organizationc back to ToC or Class ToC

IRI: http://schema.org/Organization

has super-classes
Organization c
has members
Fraunhofer Institute for Algorithms and Scientific Computing SCAI ni, PREDICTOR ni

partial atomic chargesc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001212

Partial charges are typically computed using quantum chemical methods, such as: Mulliken population analysis Löwdin population analysis Natural Population Analysis (NPA) Electrostatic potential fitting (RESP, CHELPG) These charges can be positive or negative, depending on whether the atom is electron-deficient or electron-rich. Partial atomic charges are not physical observables, but they are widely used to rationalize reactivity, intermolecular interactions, solvation, and electrostatic effects.
Partial atomic charges describe the distribution of electronic charge over individual atoms in a molecule, representing deviations from the neutral atom's nominal charge due to bonding and polarization. They are a measure of how electron density is partitioned within the molecule.
Is defined by
https://w3id.org/ofbo
has super-classes
charge property c

peak current ratioc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001102

The peak current ratio is calculated as: Peak Current Ratio = Ip,a / Ip,c Ip,a = anodic peak current (oxidation) Ip,c = cathodic peak current (reduction) For a reversible, one-electron redox reaction, the peak current ratio is ideally close to 1. Deviations from 1 indicate quasi-reversible or irreversible behavior, adsorption effects, or kinetic limitations.
The peak current ratio is the ratio of the anodic peak current (Ip,a) to the cathodic peak current (Ip,c) observed in a voltammetric experiment, typically cyclic voltammetry. It is a measure of the symmetry of oxidation and reduction processes for a redox-active species.
Is defined by
https://w3id.org/ofbo
has super-classes
electrochemical property c

peak potential gapc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001103

ΔEp = Ep,a − Ep,c Ep,a = anodic peak potential (oxidation) Ep,c = cathodic peak potential (reduction) For a reversible, one-electron redox process, ΔEp is ideally 59 mV at 25°C. Larger ΔEp values indicate quasi-reversible or irreversible behavior, slow electron transfer kinetics, or coupled chemical reactions.
The peak potential gap, ΔEp, is the difference between the anodic peak potential (Ep,a) and the cathodic peak potential (Ep,c) in a voltammetric experiment, typically cyclic voltammetry. It reflects the separation between oxidation and reduction peaks of a redox-active species.
Is defined by
https://w3id.org/ofbo
has super-classes
electrochemical property c

Personc back to ToC or Class ToC

IRI: http://xmlns.com/foaf/0.1/Person

has super-classes
Person c
has members
Abhishek Khetan ni, Astrid Maaß ni, Daniel Willimetz ni, Jan Hamaekers ni, Jens Noack ni, Manaswitha Todupunuri ni

pHc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001016

pH is defined as: pH = −log₁₀(a_H⁺) where a_H⁺ is the activity of hydrogen ions in a solution. Lower pH values correspond to more acidic conditions, whereas higher pH values correspond to more basic conditions. pH depends on the composition, temperature, ionic strength, and solvent of the electrolyte system.
pH is the negative base-10 logarithm of the activity of hydrogen ions in a solution. It is a measure of the acidity or basicity of an electrolyte system under specified conditions.
Is defined by
https://w3id.org/ofbo
has super-classes
acid base property c

physico-chemical processc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000031

A physico-chemical process is a process involving physical or chemical change among chemical entities, including interactions, reactions, and transformations of molecular structure or state.
Is defined by
https://w3id.org/ofbo
has super-classes
process c
has sub-classes
interaction c, reaction c
is in domain of
has property op
is in range of
is property of op

pKac back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001015

pK_a = -\log_{10}(K_a) where Ka = [A⁻][H⁺] / [HA] Lower pKa values indicate stronger acids, while higher pKa values correspond to weaker acids. Typical ranges in aqueous solution: strong acids: pKa < 0 carboxylic acids: pKa ≈ 3–5 phenols: pKa ≈ 9–11 alcohols: pKa ≈ 15–18 The pKa value depends on the solvent environment, temperature, and molecular structure.
The pKa of a molecule is the negative base-10 logarithm of the acid dissociation constant (Ka) for the equilibrium between a protonated species and its conjugate base in solution: HA ⇌ A⁻ + H⁺ It quantifies the tendency of a molecule to donate a proton in a given solvent, typically water.
Is defined by
https://w3id.org/ofbo
has super-classes
acid base property c

planned processc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/COB_0000082

A process that is initiated by an agent who intends to carry out a plan to achieve an objective through one or more actions as described in a plan specification.
has super-classes
process c

planned processc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000032

A planned process is a process that realizes an intentional plan or protocol, such as a computational calculation or a laboratory experiment, carried out to obtain data about a chemical entity or property.
Is defined by
https://w3id.org/ofbo
has super-classes
process c
has sub-classes
computational process c, experimental process c
is in domain of
has process specification op

polarizabilityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001223

Polarizability α = induced dipole moment μ_induced / applied electric field E Typical range for small organic molecules: ~1–20 ų Examples: water ~1.5 ų, benzene ~10 ų
Polarizability is a tensor that measures the ease with which the electron cloud of a molecule can be distorted by an external electric field. It reflects the molecule's ability to respond to electric fields and participate in induced dipole interactions.
Is defined by
https://w3id.org/ofbo
has super-classes
electric response c

potential window specificationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001603

A cyclic voltammetry specification that specifies the applied potential range used during cyclic voltammetry.
Is defined by
https://w3id.org/ofbo
has super-classes
cyclic voltammetry specification c

processc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000015

p is a process = Def. p is an occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. (axiom label in BFO2 Reference: [083-003])
Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
a process of cell-division, \ a beating of the heart
a process of meiosis
a process of sleeping
the course of a disease
the flight of a bird
the life of an organism
your process of aging.
is equivalent to
process c
has super-classes
occurrent c
has sub-classes
history c, planned process c, process c, process profile c
is disjoint with
temporal region c

processc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/REX_0000001

A phenomenon by which change takes place in a system. In physiological systems, a process may be chemical, physical or both.
has super-classes
process c

processc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000030

A process is an occurrent with temporal proper parts that, at some time during its course, specifically depends on a material entity. For example, charging a redox flow battery is a process because it unfolds over time and depends on material entities such as electrolyte species, electrodes, and the cell.
Is defined by
https://w3id.org/ofbo
has sub-classes
physico-chemical process c, planned process c
is disjoint with
chemical entity c, property c, role c

process boundaryc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000035

p is a process boundary =Def. p is a temporal part of a process & p has no proper temporal parts. (axiom label in BFO2 Reference: [084-001])
Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
the boundary between the 2nd and 3rd year of your life.
has super-classes
occurrent c
is disjoint with
temporal region c

process profilec back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000144

b is a process_profile =Def. there is some process c such that b process_profile_of c (axiom label in BFO2 Reference: [093-002])
Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
On a somewhat higher level of complexity are what we shall call rate process profiles, which are the targets of selective abstraction focused not on determinate quality magnitudes plotted over time, but rather on certain ratios between these magnitudes and elapsed times. A speed process profile, for example, is represented by a graph plotting against time the ratio of distance covered per unit of time. Since rates may change, and since such changes, too, may have rates of change, we have to deal here with a hierarchy of process profile universals at successive levels
One important sub-family of rate process profiles is illustrated by the beat or frequency profiles of cyclical processes, illustrated by the 60 beats per minute beating process of John’s heart, or the 120 beats per minute drumming process involved in one of John’s performances in a rock band, and so on. Each such process includes what we shall call a beat process profile instance as part, a subtype of rate process profile in which the salient ratio is not distance covered but rather number of beat cycles per unit of time. Each beat process profile instance instantiates the determinable universal beat process profile. But it also instantiates multiple more specialized universals at lower levels of generality, selected from   rate process profilebeat process profileregular beat process profile3 bpm beat process profile4 bpm beat process profileirregular beat process profileincreasing beat process profileand so on.In the case of a regular beat process profile, a rate can be assigned in the simplest possible fashion by dividing the number of cycles by the length of the temporal region occupied by the beating process profile as a whole. Irregular process profiles of this sort, for example as identified in the clinic, or in the readings on an aircraft instrument panel, are often of diagnostic significance.
The simplest type of process profiles are what we shall call ‘quality process profiles’, which are the process profiles which serve as the foci of the sort of selective abstraction that is involved when measurements are made of changes in single qualities, as illustrated, for example, by process profiles of mass, temperature, aortic pressure, and so on.
has super-classes
process c
is disjoint with
history c

process specificationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000033

A process specification is an information entity that specifies a configured, controlled, or selected aspect of a planned process.
Is defined by
https://w3id.org/ofbo
has super-classes
Entity c
has sub-classes
cyclic voltammetry specification c, implicit solvation model c
is in domain of
numeric Value dp
is in range of
has process specification op

propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000020

A property is a collection class for entities that are either qualities, which represent states, or realizable entities, which represent behaviours. For example, the viscosity of a redox flow battery electrolyte is a quality, whereas the role of a molecule as an active material is a realizable entity.
Is defined by
https://w3id.org/ofbo
is equivalent to
property c
has super-classes
has sub-classes
characterization property c, chemical property c, fluid mechanics property c, thermodynamic property c
is in domain of
is property of op, numeric Value dp
is in range of
has property op
is disjoint with
chemical entity c, process c, role c

propertyc back to ToC or Class ToC

IRI: https://w3id.org/pmd/co/PMD_0020265

property is a collection class for entities that are either qualites (represent a state) or realizable entities (represent a behavior)
has super-classes
specifically dependent continuant c
has sub-classes
characterization property c, chemical property c, fluid mechanics property c, thermodynamic property c

protic solventc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0009012

A solvent role realized by a chemical entity that contains a hydrogen atom bonded to an electronegative atom, allowing it to donate protons and participate in hydrogen bonding.
Is defined by
https://w3id.org/ofbo
has super-classes
solvent c
is disjoint with
aprotic solvent c

protodesulfonationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007208

A chemical reaction in which a sulfonyl or sulfonate substituent is removed from an aromatic or aliphatic system through proton-mediated cleavage.
Is defined by
https://w3id.org/ofbo
has super-classes
degradation reaction c

proton affinityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001011

PA = -\Delta H^{\circ}_{\text{protonation}} Proton affinity is typically reported in kJ mol⁻¹ and represents the enthalpic component of proton binding. It is closely related to gas-phase basicity (GB), which includes entropic contributions: GB = −ΔG° of protonation and therefore GB ≈ PA − TΔS° Typical proton affinity values for small molecules range from roughly 600 to 1000 kJ mol⁻¹. For example: water ≈ 697 kJ mol⁻¹ ammonia ≈ 854 kJ mol⁻¹ many amines ≈ 900–1000 kJ mol⁻¹
Proton affinity (PA) is the negative of the standard enthalpy change for the protonation of a neutral molecule in the gas phase: B (g) + H⁺ (g) → BH⁺ (g) It quantifies the intrinsic tendency of a molecule to bind a proton in the absence of solvent effects.
Is defined by
https://w3id.org/ofbo
has super-classes
acid base property c

qualityc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000019

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
the ambient temperature of this portion of air
the color of a tomato
the length of the circumference of your waist
the mass of this piece of gold.
the shape of your nose
the shape of your nostril
has super-classes
specifically dependent continuant c
has sub-classes
relational quality c
is disjoint with
realizable entity c

raman spectrumc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003014

Raman intensity is plotted versus wavenumber shift (cm⁻¹). Typical vibrational frequencies for small organic molecules range from 100 to 3500 cm⁻¹. Examples: C=O stretching in ethylene carbonate ~1800 cm⁻¹; C–H stretching in dimethoxyethane ~2950 cm⁻¹
The Raman spectrum represents inelastic scattering of light by a molecule, where incident photons exchange energy with molecular vibrations. It provides complementary vibrational information to IR spectroscopy, particularly for vibrations involving changes in polarizability.
Is defined by
https://w3id.org/ofbo
has super-classes
vibrational spectrum c

rate constantc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001401

The rate constant is a kinetic parameter that quantifies the speed of a chemical reaction under given conditions. It appears in the rate law, which relates the reaction rate to the concentrations of reactants.
Is defined by
https://w3id.org/ofbo
has super-classes
kinetic property c
has sub-classes
heterogeneous rate constant c

reactionc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007100

A process in which one or more chemical species (reactants) are transformed into one or more different species (products) through the breaking and forming of chemical bonds.
Is defined by
https://w3id.org/ofbo
has super-classes
physico-chemical process c
has sub-classes
charge transfer c, chemical oxidation c, chemical reduction c, degradation reaction c, electrochemical reaction c
is in domain of
has specified product op, has specified reactant op, is reaction of op
is in range of
has reaction op

realizable entityc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000017

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
the disposition of this piece of metal to conduct electricity.
the disposition of your blood to coagulate
the function of your reproductive organs
the role of being a doctor
the role of this boundary to delineate where Utah and Colorado meet
has super-classes
specifically dependent continuant c
has sub-classes
disposition c, role c
is disjoint with
quality c

redox potentialc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001104

Redox potential is measured in volts versus a reference electrode and is defined for a reversible electron-transfer reaction. For a simple one-electron reversible redox reaction: Oxidized + e⁻ ⇌ Reduced The Nernst equation relates the redox potential to concentrations: E = E° + (RT/nF) * ln([Oxidized]/[Reduced]) E° = standard redox potential n = number of electrons transferred R = gas constant T = temperature in Kelvin F = Faraday constant Redox potentials are influenced by solvent, pH, supporting electrolytes, and molecular environment. In proton-coupled electron-transfer reactions, pKa values of the species determine the pH-dependent shift of the redox potential.
The redox potential (standard or formal, E°) of a molecule is the equilibrium potential at which a reversible electrochemical reaction occurs between its oxidized and reduced forms: Oxidized ⇌ Reduced + e⁻ It quantifies the intrinsic tendency of a molecule to gain or lose electrons under standard conditions (typically 25°C, 1 M concentrations, pH 0 or reference pH).
Is defined by
https://w3id.org/ofbo
has super-classes
electrochemical property c
is in domain of
has potential reference dp

relational qualityc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000145

b is a relational quality = Def. for some independent continuants c, d and for some time t: b quality_of c at t & b quality_of d at t. (axiom label in BFO2 Reference: [057-001])
Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
John’s role of husband to Mary is dependent on Mary’s role of wife to John, and both are dependent on the object aggregate comprising John and Mary as member parts joined together through the relational quality of being married.
a marriage bond, an instance of requited love, an obligation between one person and another.
has super-classes
quality c

rolec back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000023

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
John’s role of husband to Mary is dependent on Mary’s role of wife to John, and both are dependent on the object aggregate comprising John and Mary as member parts joined together through the relational quality of being married.
the priest role
the role of a boundary to demarcate two neighboring administrative territories
the role of a building in serving as a military target
the role of a stone in marking a property boundary
the role of subject in a clinical trial
the student role
has super-classes
realizable entity c
has sub-classes
role c
is in domain of
role of op
is in range of
has role op
is disjoint with
disposition c

rolec back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/CHEBI_50906

A role is particular behaviour which a material entity may exhibit.
is equivalent to
role c
has super-classes
role c
has sub-classes
chemical role c

rolec back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000040

A role is a particular behaviour that a material entity may exhibit in a given context. For example, an organic molecule exhibits an active-material role when it participates in reversible charge storage in a redox flow battery.
Is defined by
https://w3id.org/ofbo
has sub-classes
chemical role c
is disjoint with
chemical entity c, property c, process c

scan rate specificationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001601

A cyclic voltammetry specification that specifies the rate at which the applied potential is varied during cyclic voltammetry.
Is defined by
https://w3id.org/ofbo
has super-classes
cyclic voltammetry specification c

shielding tensorc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003026

σ = [σ_xx, σ_xy, σ_xz; σ_yx, σ_yy, σ_yz; σ_zx, σ_zy, σ_zz], where the tensor components describe the shielding along different spatial directions. Average of the trace elements results in isotropic shielding. The absolute value correlates with the number of electrons.
The shielding tensor describes the local magnetic shielding experienced by a nucleus due to the surrounding electron density in a molecule. It is used to compute and interpret NMR chemical shifts.
Is defined by
https://w3id.org/ofbo
has super-classes
NMR spectrum c

sitec back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000029

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
Manhattan Canyon)
a hole in the interior of a portion of cheese
a rabbit hole
an air traffic control region defined in the airspace above an airport
the Grand Canyon
the Piazza San Marco
the cockpit of an aircraft
the hold of a ship
the interior of a kangaroo pouch
the interior of the trunk of your car
the interior of your bedroom
the interior of your office
the interior of your refrigerator
the lumen of your gut
your left nostril (a fiat part – the opening – of your left nasal cavity)
has super-classes
immaterial entity c
is disjoint with
spatial region c

solubilityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0002008

S = log₁₀(c_max), where c_max is the maximum molar concentration of the solute in the solvent Typical range for small organic molecules in common solvents: −2 to 2 (log₁₀ mol/L) Examples: LiPF6 in ethylene carbonate ~0.5; NaCl in dimethoxyethane ~−1
Solubility is the maximum concentration of a solute that can dissolve in a solvent at a given temperature and pressure. It reflects the thermodynamic favorability of solute–solvent interactions.
Is defined by
https://w3id.org/ofbo
has super-classes
thermodynamic property c

solvationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007004

The process by which solvent molecules surround and interact with a solute, forming a solvation shell through non-covalent interactions.
Is defined by
https://w3id.org/ofbo
has super-classes
interaction c
has sub-classes
hydration c, implicit solvation c

solventc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0009010

A chemical role realized by a chemical entity when it dissolves, suspends, or disperses other chemical entities, providing the liquid medium in which solvation, ion transport, and chemical reactions occur.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical role c
has sub-classes
aprotic solvent c, protic solvent c

solvent acidity basicityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001012

A solvent acidity/basicity property describes the ability of a solvent to donate or accept electrons or protons. It captures how the solvent interacts with solutes, influencing solvation, hydrogen bonding, and reaction energetics.
Is defined by
https://w3id.org/ofbo
has super-classes
acid base property c
has sub-classes
acceptor number c, donor number c

spatial regionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000006

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
has super-classes
immaterial entity c
has sub-classes
one-dimensional spatial region c, three-dimensional spatial region c, two-dimensional spatial region c, zero-dimensional spatial region c
is disjoint with
site c, continuant fiat boundary c

spatiotemporal regionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000011

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
the spatiotemporal region occupied by a human life
the spatiotemporal region occupied by a process of cellular meiosis.
the spatiotemporal region occupied by the development of a cancer tumor
has super-classes
occurrent c
is disjoint with
temporal region c

specifically dependent continuantc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000020

b is a specifically dependent continuant = Def. b is a continuant & there is some independent continuant c which is not a spatial region and which is such that b s-depends_on c at every time t during the course of b’s existence. (axiom label in BFO2 Reference: [050-003])
Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
Reciprocal specifically dependent continuants: the function of this key to open this lock and the mutually dependent disposition of this lock: to be opened by this key
of one-sided specifically dependent continuants: the mass of this tomato
of relational dependent continuants (multiple bearers): John’s love for Mary, the ownership relation between John and this statue, the relation of authority between John and his subordinates.
the disposition of this fish to decay
the function of this heart: to pump blood
the mutual dependence of proton donors and acceptors in chemical reactions [79
the mutual dependence of the role predator and the role prey as played by two organisms in a given interaction
the pink color of a medium rare piece of grilled filet mignon at its center
the role of being a doctor
the shape of this hole.
the smell of this portion of mozzarella
has super-classes
continuant c
has sub-classes
property c, quality c, realizable entity c
is disjoint with
independent continuant c, generically dependent continuant c

specimenc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/OBI_0100051

A material entity that is collected for potential use as an input upon which measurements or observations are performed.
Source
GROUP: OBI Biomaterial Branch
Example 
Biobanking of blood taken and stored in a freezer for potential future investigations stores specimen; collecting a stone from a site.
has super-classes
material entity c

spectroscopic propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003000

Spectroscopic properties describe how a molecule interacts with electromagnetic radiation or magnetic fields, revealing information about its electronic structure, vibrational modes, and magnetic environment.
Is defined by
https://w3id.org/ofbo
has super-classes
characterization property c
has sub-classes
absorption spectrum c, magnetic resonance spectrum c

structural propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001300

A structural property is a property of a chemical entity that is derived from its three-dimensional geometry or spatial arrangement and requires computation or measurement to obtain. This includes characteristics such as molecular volume, surface area, or molar mass.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical property c
has sub-classes
entity mass c, entity volume c, surface area c

supporting electrolytec back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0009002

A chemical role realized by a chemical entity, typically an inert salt, when it provides ionic conductivity to a solution without participating directly in the redox reaction of interest.
Is defined by
https://w3id.org/ofbo
has super-classes
electrolyte c

surface areac back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001303

S = area enclosed by the van der Waals surface of the entity Typical range for small organic molecules: ~50–150 Ų Examples: Methane: S ~50 Ų, Quinone derivative: S ~100 Ų
The total area of a chemical entity's surface calculated from its three-dimensional geometry. This is a calculated structural property, not a fixed molecular constant.
Is defined by
https://w3id.org/ofbo
has super-classes
structural property c

tautomerizationc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0007209

A reversible intramolecular rearrangement involving the migration of a proton and a shift in bonding, resulting in interconvertible structural isomers known as tautomers.
Is defined by
https://w3id.org/ofbo
has super-classes
degradation reaction c

temporal regionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000008

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
has super-classes
occurrent c
has sub-classes
one-dimensional temporal region c, zero-dimensional temporal region c
is disjoint with
spatiotemporal region c, process c, process boundary c

thermodynamic propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0000022

A thermodynamic property describes the energetic and entropic state of a molecule or system, capturing how energy, heat, and entropy influence chemical processes and stability.
Is defined by
https://w3id.org/ofbo
has super-classes
property c
has sub-classes
bond dissociation energy c, enthalpy c, entropy c, gibbs free energy c, solubility c, zero point energy c

thermodynamic propertyc back to ToC or Class ToC

IRI: https://w3id.org/pmd/co/PMD_0020313

a property that is commonly associated with the domain of thermodynamics
has super-classes
property c

three-dimensional spatial regionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000028

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
a cube-shaped region of space
a sphere-shaped region of space,
has super-classes
spatial region c
is disjoint with
two-dimensional spatial region c, zero-dimensional spatial region c, one-dimensional spatial region c

transference numberc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001503

t⁺ = I_cation / I_total or t⁺ = D_cation / (D_cation + D_anion) for ideal dilute solutions, where D is the diffusion coefficient Typical range for liquid organic electrolytes: 0.2 to 0.6 for cations Examples: Li⁺ in 1 M LiPF6 ethylene carbonate/dimethyl carbonate mixture ~0.35; Na⁺ in dimethoxyethane ~0.4
The transference number (t⁺ or t⁻) is the fraction of the total ionic current carried by a specific ion (cation or anion) in an electrolyte. It reflects the relative mobility of ions under an applied electric field.
Is defined by
https://w3id.org/ofbo
has super-classes
transport property c

transport propertyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0001500

A transport property describes the movement of ions, molecules, or charge carriers through a medium, such as an electrolyte solution or membrane.
Is defined by
https://w3id.org/ofbo
has super-classes
chemical property c
has sub-classes
diffusion coefficient c, ionic conductivity c, transference number c

two-dimensional continuant fiat boundaryc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000146

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
has super-classes
continuant fiat boundary c
is disjoint with
one-dimensional continuant fiat boundary c

two-dimensional spatial regionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000009

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
an infinitely thin plane in space.
the surface of a sphere-shaped part of space
has super-classes
spatial region c
is disjoint with
three-dimensional spatial region c

UV–Vis spectrumc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003011

Absorbance A(λ) or A(E) is plotted versus wavelength λ or energy E, where peaks correspond to allowed electronic transitions. Typical range for small organic molecules: 150–400 nm (UV) and 400–700 nm (visible), depending on the chromophores present Examples: ethylene carbonate absorbs mainly in the UV around 180–200 nm; conjugated molecules like stilbene show visible absorption ~300–350 nm
The UV–Vis spectrum represents the absorption of ultraviolet and visible light by a molecule as a function of wavelength or energy. It reflects electronic transitions from occupied to unoccupied molecular orbitals, primarily π→π* and n→π* transitions in organic molecules.
Is defined by
https://w3id.org/ofbo
has super-classes
absorption spectrum c

vibrational frequenciesc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003031

ν_i = (1/2π) √(k_i/μ_i), where k_i is the force constant of mode i and μ_i is the reduced mass of the vibrating atoms Typical range for small organic molecules: 400 to 4000 cm⁻¹ Examples: C=O stretching in ethylene carbonate ~1800 cm⁻¹; C–H stretching in dimethoxyethane ~2900 cm⁻¹
Vibrational frequencies are the characteristic frequencies at which atoms in a molecule oscillate around their equilibrium positions. They correspond to quantized vibrational energy levels and are the underlying quantities reported in IR and Raman spectra.
Is defined by
https://w3id.org/ofbo
has super-classes
electronic structure c

vibrational spectrumc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0003012

A vibrational spectrum describes the quantized vibrational motions of atoms within a molecule, which interact with electromagnetic radiation. It provides information about bond strengths, molecular geometry, and functional groups.
Is defined by
https://w3id.org/ofbo
has super-classes
absorption spectrum c
has sub-classes
IR spectrum c, raman spectrum c

viscosityc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0004002

η = τ / γ̇, where τ is the shear stress and γ̇ is the shear rate Typical range for small organic electrolyte solvents: 0.3 to 5 mPa·s Examples: ethylene carbonate ~2.5 mPa·s; dimethoxyethane ~0.45 mPa·s
Viscosity is a measure of a fluid's resistance to flow. In electrolyte solutions, it reflects the internal friction between molecules and ions, influencing ion mobility and transport properties.
Is defined by
https://w3id.org/ofbo
has super-classes
fluid mechanics property c

zero point energyc back to ToC or Class ToC

IRI: https://w3id.org/ofbo#OFBO_0002009

ZPE = (1/2) Σ h·ν_i, where the sum is over all vibrational modes ν_i of the molecule Typical range for small organic molecules: 50 to 500 kJ/mol, depending on molecular size and bonding Examples: ethylene carbonate ~200 kJ/mol; dimethoxyethane ~150 kJ/mol
Zero-point energy (ZPE) is the lowest possible vibrational energy that a molecule possesses, even at absolute zero temperature. It reflects the quantum mechanical motion of atoms in their equilibrium positions.
Is defined by
https://w3id.org/ofbo
has super-classes
thermodynamic property c

zero-dimensional continuant fiat boundaryc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000147

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
the geographic North Pole
the point of origin of some spatial coordinate system.
the quadripoint where the boundaries of Colorado, Utah, New Mexico, and Arizona meet
has super-classes
continuant fiat boundary c
is disjoint with
one-dimensional continuant fiat boundary c

zero-dimensional spatial regionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000018

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
has super-classes
spatial region c
is disjoint with
three-dimensional spatial region c

zero-dimensional temporal regionc back to ToC or Class ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000148

Is defined by
http://purl.obolibrary.org/obo/bfo.owl
Example 
a temporal region that is occupied by a process boundary
right now
the moment at which a child is born
the moment at which a finger is detached in an industrial accident
the moment of death.
has super-classes
temporal region c
is disjoint with
one-dimensional temporal region c

Object Properties

has chemical constituentop back to ToC or Object Property ToC

IRI: https://w3id.org/ofbo#OFBO_0009203

Relates a chemical system to a chemical entity that is a constituent of that system, such as a solvent, solute, electrolyte, active material, additive, or ion.
has super-properties
has part op
has domain
chemical system c
has range
chemical entity c

has memberop back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/RO_0002351

has member is a mereological relation between a collection and an item.

has partop back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000051

a core relation that holds between a whole and its part

has characteristics: transitive

has sub-properties
has chemical constituent op
is inverse of
part of op

has process specificationop back to ToC or Object Property ToC

IRI: https://w3id.org/ofbo#OFBO_0009204

Relates a planned process to a process specification that describes a configured, controlled, or selected aspect of that process.
Is defined by
https://w3id.org/ofbo
has domain
planned process c
has range
process specification c

has propertyop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/SIO_000223

A relation between a chemical entity or physico-chemical process and a property that characterizes or is attributed to that entity or process.
has domain
chemical entity c or physico-chemical process c
has range
property c
is inverse of
is property of op

has reactionop back to ToC or Object Property ToC

IRI: https://w3id.org/ofbo#OFBO_0009206

Relates a molecular entity to a reaction with which it is associated. This relation does not specify whether the molecular entity is a reactant, product, oxidized form, reduced form, or another reaction participant.
Is defined by
https://w3id.org/ofbo
has domain
molecular entity c
has range
reaction c
is inverse of
is reaction of op

has roleop back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/RO_0000087

A relation between an independent continuant and a role that inheres in it.
has domain
independent continuant c
has range
role c
is inverse of
role of op

has specified productop back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/RXNO_0000423

A relation between a planned reaction step and a molecular entity participating in that process. The creation of the molecular entity during the process is explicitly specified in the objective specification which the planned reaction step realizes the concretization of.
has domain
reaction c
has range
molecular entity c

has specified reactantop back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/RXNO_0000424

A relation between a planned reaction step and a molecular entity participating in that process that is not created during the process. The destruction of the molecular entity during the process is explicitly specified in the plan specification which the process realizes the concretization of.
has domain
reaction c
has range
molecular entity c

is property ofop back to ToC or Object Property ToC

IRI: http://semanticscience.org/resource/SIO_000011

A relation between a property and a chemical entity or physico-chemical process that the property characterizes or is attributed to.
has domain
property c
has range
chemical entity c or physico-chemical process c
is inverse of
has property op

is reaction ofop back to ToC or Object Property ToC

IRI: https://w3id.org/ofbo#OFBO_0009207

Relates a reaction to a molecular entity with which it is associated. This relation does not specify whether the molecular entity is a reactant, product, oxidized form, reduced form, or another reaction participant.
Is defined by
https://w3id.org/ofbo
has domain
reaction c
has range
molecular entity c
is inverse of
has reaction op

part ofop back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000050

a core relation that holds between a part and its whole

has characteristics: transitive

is inverse of
has part op

role ofop back to ToC or Object Property ToC

IRI: http://purl.obolibrary.org/obo/RO_0000081

A relation between a role and the independent continuant in which that role inheres.
has domain
role c
has range
independent continuant c
is inverse of
has role op

unitop back to ToC or Object Property ToC

IRI: http://qudt.org/schema/qudt/unit

has range
Unit c

Data Properties

algorithmdp back to ToC or Data Property ToC

IRI: http://schema.org/algorithm

The algorithm or rules to follow to compute the score.
has domain
machine learning process c
has range
string

chemical compositiondp back to ToC or Data Property ToC

IRI: http://schema.org/chemicalComposition

The chemical composition describes the identity and relative ratio of the chemical elements that make up the substance.
has domain
chemical entity c
has range
string

has core SMILESdp back to ToC or Data Property ToC

IRI: https://w3id.org/ofbo#OFBO_0009101

Relates a molecular entity to a SMILES string representing its core structural scaffold.
has super-properties
smiles dp
has domain
molecular entity c
has range
string

has electron transfer numberdp back to ToC or Data Property ToC

IRI: https://w3id.org/ofbo#OFBO_0009205

Relates an electrochemical reaction to the positive integer number of electrons transferred in that reaction.
Is defined by
https://w3id.org/ofbo
has domain
electrochemical reaction c
has range
positive Integer

has level of theorydp back to ToC or Data Property ToC

IRI: https://w3id.org/ofbo#OFBO_0009102

Relates a computational process to the reported level of theory, such as B3LYP, PBE0-D3, or HF-3c.
has domain
computational process c
has range
string

has potential referencedp back to ToC or Data Property ToC

IRI: https://w3id.org/ofbo#OFBO_0009202

Examples include SHE, NHE, Ag/AgCl, saturated calomel electrode, and ferrocene/ferrocenium.
Relates an electrochemical potential quantity to the reference system against which the potential is reported.
Is defined by
https://w3id.org/ofbo
has domain
redox potential c
has range
string

has representationdp back to ToC or Data Property ToC

IRI: http://schema.org/hasRepresentation

A common representation such as a protein sequence or chemical structure for this entity. For images use schema.org/image.
has sub-properties
inchikey dp, iupac name dp, smiles dp
has domain
chemical entity c
has range
string

inchikeydp back to ToC or Data Property ToC

IRI: http://schema.org/inChIKey

InChIKey is a hashed version of the full InChI (using the SHA-256 algorithm).
has super-properties
has representation dp
has domain
chemical entity c
has range
string

iupac namedp back to ToC or Data Property ToC

IRI: http://schema.org/iupacName

Systematic method of naming chemical compounds as recommended by the International Union of Pure and Applied Chemistry (IUPAC).
has super-properties
has representation dp
has domain
chemical entity c
has range
string

numeric Valuedp back to ToC or Data Property ToC

IRI: http://qudt.org/schema/qudt/numericValue

has domain
property c or process specification c
has range
decimal

smilesdp back to ToC or Data Property ToC

IRI: http://schema.org/smiles

A specification in form of a line notation for describing the structure of chemical species using short ASCII strings. Double bond stereochemistry \ indicators may need to be escaped in the string in formats where the backslash is an escape character.
has super-properties
has representation dp
has sub-properties
has core SMILES dp
has domain
chemical entity c
has range
string

string Valuedp back to ToC or Data Property ToC

IRI: http://qudt.org/schema/qudt/stringValue

has range
string

Annotation Properties

alternative termap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000118

Is defined by
http://purl.obolibrary.org/obo/iao.owl

BFO CLIF specification labelap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000180

Relates an entity in the ontology to the term that is used to represent it in the the CLIF specification of BFO2
Source
Person:Alan Ruttenberg
has super-properties
label

BFO OWL specification labelap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/BFO_0000179

Relates an entity in the ontology to the name of the variable that is used to represent it in the code that generates the BFO OWL file from the lispy specification.
has super-properties
label

canonical unitap back to ToC or Annotation Property ToC

IRI: https://w3id.org/ofbo#canonicalUnit

Relates an OFBO property class to the QUDT unit used as the canonical unit for numerical comparison and cross-study querying.
has range
Unit c

categoryap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/ns/prov#category

close Matchap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/2004/02/skos/core#closeMatch

componentap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/ns/prov#component

contributorap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/elements/1.1/contributor

contributorap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/terms/contributor

createdap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/terms/created

creatorap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/terms/creator

curator noteap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000232

Is defined by
http://purl.obolibrary.org/obo/iao.owl

definitionap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000115

Is defined by
http://purl.obolibrary.org/obo/iao.owl

definitionap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/2004/02/skos/core#definition

definitionap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/ns/prov#definition

definition sourceap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000119

Is defined by
http://purl.obolibrary.org/obo/iao.owl

descriptionap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/terms/description

descriptionap back to ToC or Annotation Property ToC

IRI: http://schema.org/description

editor noteap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000116

Is defined by
http://purl.obolibrary.org/obo/iao.owl

editor preferred termap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000111

Is defined by
http://purl.obolibrary.org/obo/iao.owl

editorial Noteap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/ns/prov#editorialNote

elucidationap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000600

Is defined by
http://purl.obolibrary.org/obo/iao.owl

exact Matchap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/2004/02/skos/core#exactMatch

example of usageap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000112

Is defined by
http://purl.obolibrary.org/obo/iao.owl

funderap back to ToC or Annotation Property ToC

IRI: http://schema.org/funder

fundingap back to ToC or Annotation Property ToC

IRI: http://schema.org/funding

has Alternative Idap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#hasAlternativeId

has associated axiom(fol)ap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000602

Is defined by
http://purl.obolibrary.org/obo/iao.owl

has associated axiom(nl)ap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000601

Is defined by
http://purl.obolibrary.org/obo/iao.owl

has axiom labelap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0010000

Is defined by
http://purl.obolibrary.org/obo/iao.owl

has Db Xrefap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#hasDbXref

has O B O Namespaceap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#hasOBONamespace

has Related Synonymap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#hasRelatedSynonym

homepageap back to ToC or Annotation Property ToC

IRI: http://xmlns.com/foaf/0.1/homepage

I A O 0000233ap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000233

idap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#id

identifierap back to ToC or Annotation Property ToC

IRI: http://schema.org/identifier

imported fromap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000412

Is defined by
http://purl.obolibrary.org/obo/iao.owl

in Subsetap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#inSubset

inverseap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/ns/prov#inverse

is cyclicap back to ToC or Annotation Property ToC

IRI: http://www.geneontology.org/formats/oboInOwl#is_cyclic

is Defined Byap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/2000/01/rdf-schema#isDefinedBy

issuedap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/terms/issued

licenseap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/terms/license

mboxap back to ToC or Annotation Property ToC

IRI: http://xmlns.com/foaf/0.1/mbox

memberap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/elements/1.1/member

nameap back to ToC or Annotation Property ToC

IRI: http://schema.org/name

nameap back to ToC or Annotation Property ToC

IRI: http://xmlns.com/foaf/0.1/name

preferred Namespace Prefixap back to ToC or Annotation Property ToC

IRI: http://purl.org/vocab/vann/preferredNamespacePrefix

preferred Namespace Uriap back to ToC or Annotation Property ToC

IRI: http://purl.org/vocab/vann/preferredNamespaceUri

publisherap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/terms/publisher

qualified Formap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/ns/prov#qualifiedForm

relevanceap back to ToC or Annotation Property ToC

IRI: https://w3id.org/ofbo#relevance

The annotation property relevance links an entity, property, method, or measurement to a textual explanation of its significance or importance in a specific context. It is used to provide contextual justification, for example, explaining why a property or method is important for (organic) redox flow batteries (RFBs) or other application domains.
has super-properties
comment

RFB literatureap back to ToC or Annotation Property ToC

IRI: https://w3id.org/ofbo#rfbLiterature

The annotation property rfbLiterature links a property, method, or entity to bibliographic references (e.g., DOI) of papers relevant to organic redox flow batteries (ORFBs). It is used to document sources where the property, descriptor, or method is discussed or demonstrated in the context of ORFBs, allowing users to trace evidence and supporting literature for a given feature.
has super-properties
comment

see Alsoap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/2000/01/rdf-schema#seeAlso

shares Definition Withap back to ToC or Annotation Property ToC

IRI: http://www.w3.org/ns/prov#sharesDefinitionWith

sourceap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/elements/1.1/source

sourceap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/terms/source

statusap back to ToC or Annotation Property ToC

IRI: https://w3id.org/mod#status

term editorap back to ToC or Annotation Property ToC

IRI: http://purl.obolibrary.org/obo/IAO_0000117

Is defined by
http://purl.obolibrary.org/obo/iao.owl

titleap back to ToC or Annotation Property ToC

IRI: http://purl.org/dc/terms/title

urlap back to ToC or Annotation Property ToC

IRI: http://schema.org/url

Legend back to ToC

c: Classes
op: Object Properties
dp: Data Properties

References back to ToC

Add your references here. It is recommended to have them as a list.

Acknowledgments back to ToC

The authors would like to thank Silvio Peroni for developing LODE, a Live OWL Documentation Environment, which is used for representing the Cross Referencing Section of this document and Daniel Garijo for developing Widoco, the program used to create the template used in this documentation.