Registration Dossier

Physical & Chemical properties

Boiling point

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Valid method for temperature/pressure range, substance purity given, very good number of data points, and raw data tabulated with deviations from fitted curve. However, limited experimental details, no equipment calibration details.
Reason / purpose:
reference to same study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
no
GLP compliance:
no
Type of method:
ebulliometer
Remarks:
comparative ebulliometry
Boiling pt.:
160.84 °C
Atm. press.:
101 325 Pa
Decomposition:
no
Remarks on result:
other: Calculated from Wagner equation

Tabulated pressure data in temperature range: 350.801K to 456.537K, n=26.

The Antoine equation was only used over a restricted temperature range (398.237K -456.537K) to achieve a good fit: LnP=A+B/(T+C), where P in kPa and T in K. Constants: A=13.56446, B=-2689.899, C=-133.310.

The Wagner equation was used for the full temperature range: ln(P/Pc)=(n1*t+n2*t^1.5 +n3*t^2.5 +n4*t^5)/Tr where Tr=T/Tc and t=(1 -Tr) and the constants Tc=650.0K, lnPc=8.35698, n1=-7.12838, n2=1.40189, n3=-5.60756, n4=-9.57158.

4 samples were used over the temperature range, with the last sample being used for the last 3 measurements only.

Conclusions:
The boiling point of cyclohexanol was determined experimentally using an ebulliometer and was found to be 160.84 °C at atmospheric pressure.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Valid method for temperature/pressure range, substance purity given, good number of data points, raw data tabulated, accuracy of temperature and pressure reading given, and good experimental details. However, no equipment calibration details.
Reason / purpose:
reference to same study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
no
Principles of method if other than guideline:
Apparatus described by Walas, S.M., Phase Equilibria in Chemical Engineering, Butterworth, London, 1985.
GLP compliance:
no
Type of method:
dynamic method
Remarks:
glass recirculation still
Boiling pt.:
160.62 °C
Atm. press.:
101 325 Pa
Decomposition:
no
Remarks on result:
other: Calculated from Antoine equation

Tabulated pressure data in temperature range: 343.45K to 433.55K, n=15.

Curve fitted to LnP=A-B/(T+C), where P in kPa and T in K. Constants: A=13.94898, B=2905.618, C=-122.3649 with mean absolute deviation between experimental and calculated P = 0.070kPa.

Conclusions:
The boiling point of cyclohexanol was determined experimentally by the dynamic method and was calculated with the Antoine equation to be 160.62 °C at atmospheric pressure.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Valid method for temperature/pressure range, substance purity given, good number of data points, raw data tabulated with deviations from fitted curve, accuracy of temperature and pressure reading given, good experimental details. However, extrapolation to the boiling point was required.
Reason / purpose:
reference to same study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
no
Principles of method if other than guideline:
Method and equipment ask described by Rogalski, M., et al, Fluid Phase Equilibria, 1980, 5, 97-112
GLP compliance:
no
Type of method:
ebulliometer
Remarks:
Swietoslawski ebulliometer
Boiling pt.:
160.29 °C
Atm. press.:
101 325 Pa
Decomposition:
no
Remarks on result:
other: Extrapolated from the Antoine equation

Tabulated pressure data in temperature range: 387.34K to 421.87K, n=11.

Curve fitted to LogP=A-B/(C+T), where P in mmHg and T in °C. Constants: A=6.882615(0.012734), B=1227.194(7.087), C=146.370(0.802), where values in brackets are calculated by error propagation.

Deviation of the fitted curve from the experimental points tabulated: maximum ΔP=0.5mbar, stdev=0.3293mbar

Conclusions:
The boiling point of cyclohexanol was determined experimentally with an ebulliometer and extrapolated from the Antoine equation to be 160.29 °C at atmospheric pressure.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Valid method for temperature/pressure range, substance impurities reported, required number of data points, raw data tabulated, accuracy of pressure reading given, adequate experimental details. However, no temperature calibration reported, some uncertainty surrounding temperature/pressure methods used below 30mmHg.
Reason / purpose:
reference to same study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
no
Principles of method if other than guideline:
Flow still described by Dawe, R.A., et al, J. Chem. Eng. Data, 1973, 18, 44.
GLP compliance:
no
Type of method:
dynamic method
Remarks:
flow still
Boiling pt.:
160.52 °C
Atm. press.:
101 325 Pa
Decomposition:
no
Remarks on result:
other: Calculated from Antoine equation

Tabulated pressure data in temperature range: 45.5°C to 160.1°C, n=16.

Curve fitted to LogP=A-B/(C+T), where P in mmHg and T in °C. Constants: A=7.0385, B=1318.5, C=156.60

Deviation of the calculated from the experimental boiling points: root mean square 0.18°C.

Conclusions:
The boiling point of cyclohexanol was determined experimentally with the dynamic method and calculated from Antoine equation to be 160.52 °C at atmospheric pressure.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Valid method for temperature/pressure range, deviations of calculated and experimental values reported, adequate experimental details (via reference), boiling point reported. However, no equipment calibration details, purity not determined, raw data not provided.
Reason / purpose:
reference to same study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
no
Principles of method if other than guideline:
Method details Weber, U.V., J. Prakt. Chem., 1955, 4(1), 318
GLP compliance:
no
Type of method:
ebulliometer
Boiling pt.:
160.8 °C
Atm. press.:
101 325 Pa
Decomposition:
no
Remarks on result:
other: Calculated from Antoine equation

Pressure data in pressure range: 800 to 10Torr (ca. 60 -163°C).

Curve fitted to LogP=A-B/T+C*LogT, where P in Torr and T in K. Constants: A=45.43312, B=4725.23, C=-12.00503

Deviation of the fitted curve from the experimental points: maximum ΔLogP=±0.001 to 35Torr, and slightly above below 35Torr.

Conclusions:
The boiling point of cyclohexanol was determined experimentally with an ebulliometer and calculated from Antoine equation to be 160.8 °C at atmospheric pressure.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Valid method for temperature/pressure range, good number of data points, raw data tabulated with deviations from fitted curve, accuracy of temperature and pressure reading given, adequate experimental details. However, high purity of substance implied but not determined, no equipment calibration details.
Reason / purpose:
reference to same study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
no
GLP compliance:
no
Type of method:
ebulliometer
Remarks:
Swietoslawski ebulliometer
Boiling pt.:
161.33 °C
Atm. press.:
101 325 Pa
Decomposition:
no
Remarks on result:
other: Calculated from Antoine equation

Tabulated pressure data in temperature range: 93.73°C to 160.70°C, n=16.

Curve fitted to LogP=A-B/(C+t), where P in mmHg and t in °C. Constants: A=6.5562, B=1067.8, C=129.2

Percentage deviation of the fitted curve from the experimental points tabulated: maximum deviation in P=-1.9%.

Conclusions:
The boiling point of cyclohexanol was determined experimentally with an ebulliometer and calculated from Antoine equation to be 161.33 °C at atmospheric pressure.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Valid method for temperature/pressure range, substance purity given, very good number of data points, raw data tabulated with deviations from fitted curve, very good experimental details (referenced), and equipment calibration details.
Reason / purpose:
reference to same study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
no
Principles of method if other than guideline:
Details in Steele, W.V. et al, J. Chem. Eng. Data, 1997, 42(6), -1021.
GLP compliance:
no
Type of method:
ebulliometer
Remarks:
comparative ebulliometer
Specific details on test material used for the study:
Purchased from Aldrich Chemical Co and purified.
Boiling pt.:
160.79 °C
Atm. press.:
101 325 Pa
Decomposition:
yes
Remarks:
on prolonged heating
Decomp. temp.:
> 191 °C
Remarks on result:
other: Boiling point calculated from the Wagner equation.

Tabulated pressure data in temperature range: 341.241K to 470.984K, n=22.

Curve fitted to Wagner equation: ln(p/pc)=(1/Tr)[AY+BY^1.5 +CY^2.5 +DY^5] where Tr=T/Tc and Y=(1 -Tr), and constants are A=-7.67095, B=3.19308, C=-8.34213, D=-5.82888, Tc=648K, pc=4075Pa. Tc was determined by DSC.

Last two vapour pressures were not included in the fit due to observation of sample decomposition.

Conclusions:
The boiling point of cyclohexanol was determined experimentally and was calculated from the Wagner equation to be 160.79 °C at atmospheric pressure.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Valid method for temperature/pressure range, substance purity given, required number of data points, raw data tabulated with deviations from fitted curve, accuracy of temperature and pressure reading given, adequate experimental details. However, no equipment calibration details, pressure gauge uncertainty relatively large at low pressures.
Reason / purpose:
reference to same study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
no
GLP compliance:
no
Type of method:
dynamic method
Remarks:
glass recirculation still
Boiling pt.:
160.56 °C
Atm. press.:
101 325 Pa
Decomposition:
no
Remarks on result:
other: Calculated from Antoine equation

Tabulated pressure data in temperature range: 322.25K to 433.30K, n=9.

Curve fitted to LogP=A-B/(C+T), where P in bar and T in K. Constants: A=4.06566, B=1258.75, C=-123.673

Deviation of the fitted curve from the experimental points tabulated: maximum ΔP=0.5mbar, stdev=0.3293mbar

Conclusions:
The boiling point of cyclohexanol was determined experimentally with the dynamic method and calculated from Antoine equation to be 160.56 °C at atmospheric pressure.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Valid method for temperature/pressure range, substance purity given, deviations from fitted curve plotted, accuracy of temperature and pressure reading given, adequate experimental details. However, no raw data provided, limited details on temperature range.
Reason / purpose:
reference to same study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 103 (Boiling point/boiling range)
Deviations:
no
GLP compliance:
no
Type of method:
ebulliometer
Boiling pt.:
160.29 °C
Atm. press.:
101 325 Pa
Decomposition:
no
Remarks on result:
other: Calculated from Antoine equation

No tabulated pressure data. Temperature range: ca. 390 -430K

Curve fitted to LogP=A-B/(T-C), where P in kPa and T in K. Constants: A=6.0161296, B=1231.997, C=126.2361 (fit: q=3.51, r=4.27).

Deviation of the fitted curve from the experimental points plotted: ΔP=-0.04 to 0.08%

Conclusions:
The boiling point of cyclohexanol was determined experimentally with an ebulliometer and calculated from Antoine equation to be 160.29 °C at atmospheric pressure.

Description of key information

Mean boiling point at atmospheric pressure: 160.67 °C (160.42 - 160.92 °C 95% C.I.), literature average

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
160.67 °C

Additional information

A large body of literature values for the boiling point of cyclohexanol are available. Because the boiling point is very sensitive to ambient pressure, and the presence of impurities leads to boiling point elevation, only carefully conducted multi-temperature/pressure studies, with verified purity, were selected. The same set of studies was used as for the vapour pressure endpoint, the exception of Nitta (1948) and Sipowska (1984), which required significant extrapolation from the highest measured temperature to the normal boiling point.

Temperatures were calculated from the appropriate Antoine or Wagner equations. The mean boiling point was calculated to be 160.67 °C, with standard deviation 0.32 °C, n=9, and 95% C.I. 160.42 – 160.92 °C (t-distribution).

The available data is considered to be relevant, reliable, and adequate for risk assessment and classification.

Further endpoint study record (BASF, 1981) has been included as supporting information.