Cyclohexanol, 4-(1,1-dimethylethyl)-, trans-

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Data waiving:

study technically not feasible

Justification for data waiving:

other:

Reference 2

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction

Qualifier:

equivalent or similar to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment /Chapter R.6: QSARs and grouping of chemicals

Principles of method if other than guideline:

The normal boiling point is the temperature at which the vapour pressure of a liquid equals 101.3 kPa.

The computer module used by ACDLabs software estimates physical properties including boiling point of organic compounds strictly from their molecular structure.
This module calculates the boiling point values for compounds, from 0.001 torr to 7,600 torr. The predictions are normally accurate to within ± 5 °C for structures with fewer than two polar groups, and to within ±10 °C for structures with more polar groups.
To determine constants and relationships, the algorithm uses an internal database which contains boiling points for 10,000 compounds - 6,000 of which have a boiling point at 760 mmHg. Additive increments of atoms and groups, force increments of interactions between groups and atoms are calculated from this database. These database values are also used to evaluate and fine-tune the specialized algorithms for ACD/Boiling Point & Vapor Pressure Calculator.

Limitations/Restrictions are:
• A maximum of 255 atoms excluding hydrogen can be calculated; and
• Only C, H, O, S, P, N, F, Cl, Br, I, Se, Si, Ge, Pb, Sn, As, and B are permitted elements.

GLP compliance:

not specified

Type of method:

other: Computer based estimation

Key result

Boiling pt.:

ca. 214.23 °C

Atm. press.:

ca. 760 mm Hg

Remarks on result:

other: Calculated using I-Lab 2.0 /Algorithm Version: v12.1.0.50374

According to Dearden et.al the performance of six chemical property estimation softwares using a 100-compound test set. the reported mean absolute error of ACDLabs software was 1.0^o

The ACDLabs result is based on the 54 chemicals in the test set that were not included in the ACDLabs training set.

Ref: Dearden J.C. Quantitative structure-property relationships for prediction of boiling point, vapour pressure, and melting point. Environ. Toxicol. Chem. (2003) 22, 1696- 1709.

Conclusions:

The boiling point of the test item was estimated using a validated chemical property estimation software (ACD/I-Labs). The result of this calculation is: 214.23 °C.

Reference 3

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction

Qualifier:

equivalent or similar to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment /Chapter R.6: QSARs and grouping of chemicals

Principles of method if other than guideline:

The normal boiling point is the temperature at which the vapour pressure of a liquid equals 101.3 kPa.
The computer program SPARC estimates physical properties and chemical reactivity parameters of organic compounds strictly from molecular structure. SPARC solute-solute physical process models have been developed and tested for boiling point (at any pressure) for a relatively large number of organic molecules. The RMS deviation error of the predicted boiling points (at any pressure) were close to the intralaboratory experimental errors.

GLP compliance:

not specified

Type of method:

other: computer based estimation

Key result

Boiling pt.:

ca. 208.2 °C

Atm. press.:

ca. 760 mm Hg

Remarks on result:

other: Calculated using SPARC (Ver.:4.6)

According to Dearden et.al the performance of six chemical property estimation softwares using a 100-compound test set. the reported mean absolute error of SPARC was 6.3^o

Ref: Dearden J.C. Quantitative structure-property relationships for prediction of boiling point, vapour pressure, and melting point. Environ. Toxicol. Chem. (2003) 22, 1696- 1709.

Conclusions:

The boiling point of the test item was estimated using a validated chemical property estimation software (SPARC V4.6). The result of this calculation is: 208.2 °C.

Description of key information

It was not possible to experimentally determine the boiling point of the substance because of its high sublimation tendency. Melting point was low enough to be measured before complete sublimation but this is not the case with the boiling point.
Boiling point was determined using two prediction tools namely SPARC and ACD/I-Labs (Online prediction tool from ACDLabs). The obtained results were as follows:
• Boiling Point using ACD/I-Labs: 214.2 °C at 760 mmHg
• Boiling Point using SPARC: 208.2 °C at 760 mmHg
The mean value of 211.2 °C was used to fulfil the requirements under REACH.
Stereoisomer centres of any kind (R/S, D/L, cis/trans, etc.) are NOT considered in the predictions. All stereoisomers will produce the same prediction.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

211.2 °C