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EC number: 239-510-5 | CAS number: 15484-80-7
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Boiling point
Administrative data
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ACD/Percepta
2. MODEL (incl. version number)
ACD/Labs Release 2020.2.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)(C)c1ccc(cc1)C(=O)OC=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Boiling Point Calculation
The boiling point of a pure substance is in principle a non-additive property. It has been observed experimentally that in homologous sets, the dependence of boiling point on the number of –CH2– groups obeys, approximately, the following non-linear function:
nC = a0 + a1 / (bp – a2)
where nC is the number of –CH2– groups in the structure, bp is the observed boiling point, and 'ai are empirically-determined constants. Note, however, that the additive algorithm cannot be applied to prediction of the Boiling Point.
We made a detailed comparison of the behavior of different macroscopic properties, such as the index of refraction (nd20), density (d20), and surface tension (γ), for different homologous sets, with respect to boiling point. We observed that all of these properties can be approximately described by the above equation These three properties are further related by different relationships between two out of four macroscopic properties (molar volume, molecular weight, molar refractivity, and the parachor):
nd20 = f(MR, MV)
d20 = f(MW, MV)
γ = f(Parachor, MV)
via the following well-known functions:
f(d) = 1 / d = MV / MW
f(n) = (n2 + 2) / (n2 – 1)= MV / MRr
f(γ) = 1 / γ1/4 = MV / Pr
The noteworthy discovery, made by senior scientists at ACD/Labs, is that there is a function of boiling point with respect to other additive molecular properties, which is a linear (additive) function too. (Moreover, such an approach can also be used for prediction of the dielectric constant for organic compounds).
We express this function as:
K = f(MV, BP)
For different homologous sets, to a good approximation, the linear relationship is obeyed:
K = f(MV, BP) = c0 + c1·nC
where the ci are empirically determined.
From this, we can obtain two linearly-predicted properties (using additive algorithms): our function K, and the molar volume (MV), which are similar in construction to our algorithm for prediction of logP. Of course, there are some differences: for example, the boiling point algorithm is different and more specialized for homologous sets and for other classes of compounds. Once K and MV are obtained, the boiling point is easily calculated
Data source
Reference
- Title:
- ACD/Labs Release 2020.2.0
- Year:
- 2 021
- Bibliographic source:
- ACD/Percepta Boiling Point/Vapor Pressure Module Report
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- Vinyl 4-(1,1-dimethylethyl)benzoate
- EC Number:
- 239-510-5
- EC Name:
- Vinyl 4-(1,1-dimethylethyl)benzoate
- Cas Number:
- 15484-80-7
- Molecular formula:
- C13H16O2
- IUPAC Name:
- ethenyl 4-tert-butylbenzoate
- Test material form:
- liquid
- Details on test material:
- - Name: SAT 200028
- Batch No.: 19K2505
- Physical State: liquid
- Purity: 99.0%
- Expiry Date: 30 June 2021
- Storage Conditions: at room temperature, protected from light
- Safety Precautions: The routine hygienic procedures were sufficient to assure
personnel health and safety.
Constituent 1
- Specific details on test material used for the study:
- CC(C)(C)c1ccc(cc1)C(=O)OC=C
Results and discussion
Boiling point
- Key result
- Boiling pt.:
- 283.8 °C
- Atm. press.:
- 760 Torr
- Remarks on result:
- other:
- Remarks:
- QSAR predicted value
Applicant's summary and conclusion
- Conclusions:
- ACD/Percepta predicted that the test item has a boiling point of 283.8°C.
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