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EC number: 271-676-4 | CAS number: 68603-84-9
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Remarks:
- MPBPWIN V. 1.43
- Adequacy of study:
- supporting study
- Study period:
- 2018
- 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
- Type of method:
- other: Qsar
- Remarks:
- MPBPWIN V. 1.43
- Temp.:
- 25 °C
- Vapour pressure:
- 15.6 Pa
- Conclusions:
- The estimated VP, as a mean of Antoine & Grain methods, was 0.117 mm Hg / 15.6 Pa.
In the database of EPISUITE an experimental value was also available for this constituent: 0.0107 mm Hg / 1.43 Pa (Ref. DAUBERT,TE & DANNER,RP (1995)) - Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Remarks:
- MPBPWIN V. 1.43
- Adequacy of study:
- supporting study
- Study period:
- 2018
- 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
- Type of method:
- other: Qsar - EPISUITE
- Remarks:
- MPBPWIN V. 1.43
- Temp.:
- 25 °C
- Vapour pressure:
- 37.1 Pa
- Conclusions:
- The estimated VP, as a mean of Antoine & Grain methods, was 0.278 mm Hg / 37.1 Pa.
In the database of EPISUITE an experimental value was also available for this constituent: 0.0435 mm Hg / 5.8 Pa (Ref. DAUBERT,TE & DANNER,RP (1995)) - Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Remarks:
- MPBPWIN V. 1.43
- Adequacy of study:
- supporting study
- 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
- Principles of method if other than guideline:
- Qsar evaluation with EPISUITE: MPBPWIN V. 1.43
- Type of method:
- other: Qsar -
- Temp.:
- 25 °C
- Vapour pressure:
- 2.85 Pa
- Conclusions:
- The estimated VP, as a mean of Antoine & Grain methods, was 0.0214 mm Hg / 2.85 Pa.
In the database of EPISUITE an experimental value was also available for this constituent: 0.00165 mm Hg / 0.22 Pa (Ref. DAUBERT,TE & DANNER,RP (1995)) - Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Remarks:
- MPBPWIN V. 1.43
- Adequacy of study:
- supporting study
- Study period:
- 2018
- 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
- Temp.:
- 25 °C
- Vapour pressure:
- 6.51 Pa
- Conclusions:
- The estimated VP, as a mean of Antoine & Grain methods, was 0.0488 mm Hg / 6.51 Pa.
In the database of EPISUITE an experimental value was also available for this constituent: 0.00371 mm Hg / 0.495 Pa (Ref. DAUBERT,TE & DANNER,RP (1995)) - Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Remarks:
- MPBPWIN V. 1.43
- Adequacy of study:
- supporting study
- Study period:
- 2018
- 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
- Type of method:
- other: Qsar
- Remarks:
- MPBPWIN V. 1.43
- Temp.:
- 25 °C
- Vapour pressure:
- 95.6 Pa
- Conclusions:
- The estimated VP, as a mean of Antoine & Grain methods, was 0.717 mm Hg / 95.6 Pa.
In the database of EPISUITE an experimental value was also available for this constituent: 0.196 mm Hg / 2.61 Pa (Ref. DAUBERT,TE & DANNER,RP (1995)) - Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: Council Regulation (EC) No 440/2008
- Version / remarks:
- 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- effusion method: vapour pressure balance
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0.62 Pa
- Remarks on result:
- other: Calculated by using Antoine constants
- Test no.:
- #2
- Temp.:
- 37 °C
- Vapour pressure:
- 1.712 Pa
- Remarks on result:
- other: Calculated by using Antoine constants
- Conclusions:
- The vapour pressure of Fatty acid, C5-9 was found to be 6.2 x 10-1 Pa at 25°C.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Remarks:
- MPBPWIN V. 1.43
- Adequacy of study:
- supporting study
- Study period:
- 2018
- 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
- Type of method:
- other: Qsar
- Remarks:
- MPBPWIN V. 1.43
- Temp.:
- 25 °C
- Vapour pressure:
- 8.46 Pa
- Conclusions:
- The estimated VP, as a mean of Antoine & Grain methods, was 0.0634 mm Hg / 8.46 Pa.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Remarks:
- MPBPWIN V. 1.43
- Adequacy of study:
- supporting study
- Study period:
- 2018
- 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
- Type of method:
- other: Qsar
- Remarks:
- MPBPWIN V. 1.43
- Temp.:
- 25 °C
- Vapour pressure:
- 1.45 Pa
- Conclusions:
- The estimated VP, as a mean of Antoine & Grain methods, was 0.0109 mm Hg / 1.45 Pa.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Remarks:
- MPBPWIN V. 1.43
- Adequacy of study:
- supporting study
- Study period:
- 2018
- 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
- Type of method:
- other: Qsar
- Remarks:
- MPBPWIN V. 1.43
- Temp.:
- 25 °C
- Vapour pressure:
- 1.57 Pa
- Conclusions:
- The estimated VP, as a mean of Antoine & Grain methods, was 0.0118 mm Hg / 1.57 Pa.
Referenceopen allclose all
Experimental Database Structure Match:
Name : HEPTANOIC ACID
CAS Num : 000111-14-8
Exp MP (deg C): -7.5
Exp BP (deg C): 222.2
Exp VP (mm Hg): 1.07E-02
(Pa ): 1.43E+000
Exp VP (deg C): 25
Exp VP ref : DAUBERT,TE & DANNER,RP (1989)
SMILES : O=C(O)CCCCCC
CHEM : Heptanoic acid
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 226.86 deg C (Adapted Stein and Brown Method)
Melting Point: 56.09 deg C (Adapted Joback Method)
Melting Point: 18.80 deg C (Gold and Ogle Method)
Mean Melt Pt : 37.45 deg C (Joback; Gold,Ogle Methods)
Selected MP: 37.45 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 222.20 deg C (exp database))
(MP not used for liquids)
VP: 0.125 mm Hg (Antoine Method)
: 16.6 Pa (Antoine Method)
VP: 0.109 mm Hg (Modified Grain Method)
: 14.6 Pa (Modified Grain Method)
VP: 0.184 mm Hg (Mackay Method)
: 24.6 Pa (Mackay Method)
Selected VP: 0.117 mm Hg (Mean of Antoine & Grain methods)
: 15.6 Pa (Mean of Antoine & Grain methods)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 5 | -CH2- | 24.22 | 121.10
Group | 1 | -COOH (acid) | 169.83 | 169.83
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 511.09
RESULT- corr | BOILING POINT in deg Kelvin | 500.02
| BOILING POINT in deg C | 226.86
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 5 | -CH2- | 11.27 | 56.35
Group | 1 | -COOH (acid) | 155.50 | 155.50
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 329.25
| MELTING POINT in deg C | 56.09
-------------------------------------------------------
Experimental Database Structure Match:
Name : HEXANOIC ACID
CAS Num : 000142-62-1
Exp MP (deg C): -3
Exp BP (deg C): 205.2
Exp VP (mm Hg): 4.35E-02
(Pa ): 5.80E+000
Exp VP (deg C): 25
Exp VP ref : DAUBERT,TE & DANNER,RP (1989)
SMILES : O=C(O)CCCCC
CHEM : Hexanoic acid
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 207.76 deg C (Adapted Stein and Brown Method)
Melting Point: 44.82 deg C (Adapted Joback Method)
Melting Point: 7.65 deg C (Gold and Ogle Method)
Mean Melt Pt : 26.23 deg C (Joback; Gold,Ogle Methods)
Selected MP: 26.23 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 205.20 deg C (exp database))
(MP not used for liquids)
VP: 0.301 mm Hg (Antoine Method)
: 40.1 Pa (Antoine Method)
VP: 0.255 mm Hg (Modified Grain Method)
: 34 Pa (Modified Grain Method)
VP: 0.418 mm Hg (Mackay Method)
: 55.7 Pa (Mackay Method)
Selected VP: 0.278 mm Hg (Mean of Antoine & Grain methods)
: 37.1 Pa (Mean of Antoine & Grain methods)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 4 | -CH2- | 24.22 | 96.88
Group | 1 | -COOH (acid) | 169.83 | 169.83
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 486.87
RESULT- corr | BOILING POINT in deg Kelvin | 480.92
| BOILING POINT in deg C | 207.76
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 4 | -CH2- | 11.27 | 45.08
Group | 1 | -COOH (acid) | 155.50 | 155.50
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 317.98
| MELTING POINT in deg C | 44.82
-------------------------------------------------------
Experimental Database Structure Match:
Name : OCTANOIC ACID
CAS Num : 000124-07-2
Exp MP (deg C): 16.3
Exp BP (deg C): 239
Exp VP (mm Hg): 3.71E-03
(Pa ): 4.95E-001
Exp VP (deg C): 25
Exp VP ref : DAUBERT,TE & DANNER,RP (1995)
SMILES : O=C(O)CCCCCCC
CHEM : Octanoic acid
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 245.06 deg C (Adapted Stein and Brown Method)
Melting Point: 67.36 deg C (Adapted Joback Method)
Melting Point: 29.43 deg C (Gold and Ogle Method)
Mean Melt Pt : 48.39 deg C (Joback; Gold,Ogle Methods)
Selected MP: 48.39 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 239.00 deg C (exp database))
(MP not used for liquids)
VP: 0.0509 mm Hg (Antoine Method)
: 6.79 Pa (Antoine Method)
VP: 0.0467 mm Hg (Modified Grain Method)
: 6.22 Pa (Modified Grain Method)
VP: 0.0811 mm Hg (Mackay Method)
: 10.8 Pa (Mackay Method)
Selected VP: 0.0488 mm Hg (Mean of Antoine & Grain methods)
: 6.51 Pa (Mean of Antoine & Grain methods)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 6 | -CH2- | 24.22 | 145.32
Group | 1 | -COOH (acid) | 169.83 | 169.83
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 535.31
RESULT- corr | BOILING POINT in deg Kelvin | 518.22
| BOILING POINT in deg C | 245.06
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 6 | -CH2- | 11.27 | 67.62
Group | 1 | -COOH (acid) | 155.50 | 155.50
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 340.52
| MELTING POINT in deg C | 67.36
-------------------------------------------------------
Experimental Database Structure Match:
Name : PENTANOIC ACID
CAS Num : 000109-52-4
Exp MP (deg C): -34
Exp BP (deg C): 186.1
Exp VP (mm Hg): 1.96E-01
(Pa ): 2.61E+001
Exp VP (deg C): 25
Exp VP ref : DAUBERT,TE & DANNER,RP (1995)
SMILES : O=C(O)CCCC
CHEM : Pentanoic acid
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 187.75 deg C (Adapted Stein and Brown Method)
Melting Point: 33.55 deg C (Adapted Joback Method)
Melting Point: -4.04 deg C (Gold and Ogle Method)
Mean Melt Pt : 14.76 deg C (Joback; Gold,Ogle Methods)
Selected MP: 14.76 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 186.10 deg C (exp database))
(MP not used for liquids)
VP: 0.782 mm Hg (Antoine Method)
: 104 Pa (Antoine Method)
VP: 0.652 mm Hg (Modified Grain Method)
: 87 Pa (Modified Grain Method)
VP: 1.03 mm Hg (Mackay Method)
: 137 Pa (Mackay Method)
Selected VP: 0.717 mm Hg (Mean of Antoine & Grain methods)
: 95.6 Pa (Mean of Antoine & Grain methods)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 3 | -CH2- | 24.22 | 72.66
Group | 1 | -COOH (acid) | 169.83 | 169.83
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 462.65
RESULT- corr | BOILING POINT in deg Kelvin | 460.91
| BOILING POINT in deg C | 187.75
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 3 | -CH2- | 11.27 | 33.81
Group | 1 | -COOH (acid) | 155.50 | 155.50
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 306.71
| MELTING POINT in deg C | 33.55
-------------------------------------------------------
Results
A summary is shown below:
Run 1 |
Run 2 |
|
Correlation |
-0.9979 |
-0.9987 |
Slope |
-3771.8 |
-4058.1 |
Intercept |
12.51 |
13.32 |
Log Vp at 25°C |
-0.14 |
-0.29 |
Vp (Pa) at 25°C |
7.22 x 10-1 |
5.13 x 10-1 |
The mean vapour pressure at 25°C was 6.2 x 10-1 Pa.
Experimental Database Structure Match: no data
SMILES : O=C(OC(CC1)CCCC)C1
CHEM : 2H-Pyran-2-one, 6-butyltetrahydro-
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 267.02 deg C (Adapted Stein and Brown Method)
Melting Point: -25.22 deg C (Adapted Joback Method)
Melting Point: 42.25 deg C (Gold and Ogle Method)
Mean Melt Pt : 8.52 deg C (Joback; Gold,Ogle Methods)
Selected MP: 8.52 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 267.02 deg C (estimated))
(MP not used for liquids)
VP: 0.0107 mm Hg (Antoine Method)
: 1.42 Pa (Antoine Method)
VP: 0.011 mm Hg (Modified Grain Method)
: 1.47 Pa (Modified Grain Method)
VP: 0.02 mm Hg (Mackay Method)
: 2.67 Pa (Mackay Method)
Selected VP: 0.0109 mm Hg (Mean of Antoine & Grain methods)
: 1.45 Pa (Mean of Antoine & Grain methods)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 3 | -CH2- | 24.22 | 72.66
Group | 3 | -CH2- (ring) | 26.44 | 79.32
Group | 1 | >CH- (ring) | 21.66 | 21.66
Group | 1 | -COO- (ring) | 172.49 | 172.49
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 566.29
RESULT- corr | BOILING POINT in deg Kelvin | 540.18
| BOILING POINT in deg C | 267.02
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 3 | -CH2- | 11.27 | 33.81
Group | 3 | -CH2- (ring) | 7.75 | 23.25
Group | 1 | >CH- (ring) | 19.88 | 19.88
Group | 1 | -COO- (ring) | 53.60 | 53.60
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 247.94
| MELTING POINT in deg C | -25.22
-------------------------------------------------------
Experimental Database Structure Match:
Name : Dihydro-5-pentyl-2(3H)-furanone
CAS Num : 000104-61-0
Exp MP (deg C): ---
Exp BP (deg C): 136 @ 12.8 mm Hg
Exp VP (mm Hg): ---
SMILES : O=C(OC(C1)CCCCC)C1
CHEM : 2(3H)-Furanone, dihydro-5-pentyl-
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 265.50 deg C (Adapted Stein and Brown Method)
Melting Point: -21.70 deg C (Adapted Joback Method)
Melting Point: 41.36 deg C (Gold and Ogle Method)
Mean Melt Pt : 9.83 deg C (Joback; Gold,Ogle Methods)
Selected MP: 9.83 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 265.50 deg C (estimated))
(MP not used for liquids)
VP: 0.0117 mm Hg (Antoine Method)
: 1.55 Pa (Antoine Method)
VP: 0.0119 mm Hg (Modified Grain Method)
: 1.59 Pa (Modified Grain Method)
VP: 0.0216 mm Hg (Mackay Method)
: 2.88 Pa (Mackay Method)
Selected VP: 0.0118 mm Hg (Mean of Antoine & Grain methods)
: 1.57 Pa (Mean of Antoine & Grain methods)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 4 | -CH2- | 24.22 | 96.88
Group | 2 | -CH2- (ring) | 26.44 | 52.88
Group | 1 | >CH- (ring) | 21.66 | 21.66
Group | 1 | -COO- (ring) | 172.49 | 172.49
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 564.07
RESULT- corr | BOILING POINT in deg Kelvin | 538.66
| BOILING POINT in deg C | 265.50
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 4 | -CH2- | 11.27 | 45.08
Group | 2 | -CH2- (ring) | 7.75 | 15.50
Group | 1 | >CH- (ring) | 19.88 | 19.88
Group | 1 | -COO- (ring) | 53.60 | 53.60
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 251.46
| MELTING POINT in deg C | -21.70
-------------------------------------------------------
Description of key information
Key value for chemical safety assessment
- Vapour pressure:
- 0.62 Pa
- at the temperature of:
- 25 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.