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Density

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Reference
Endpoint:
relative density
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2003-04-04 to 2004-05-28
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
This endpoint study record includes two studies:
- Experimental results on vapour pressure for 1-chloro-2,3-dimethylbenzene determined according to OECD 109 at 23°C (Reimer, 2004), and
- Reimer (2006), Calculation of the relative density (D20/4, density at 20°C relative to water at 4°C) based on the densitiy at 23°C determined earlier (see above) and density vs temperature data for surrogate compounds.
Qualifier:
according to
Guideline:
OECD Guideline 109 (Density of Liquids and Solids)
Version / remarks:
1995
Deviations:
no
GLP compliance:
yes
Type of method:
pycnometer method
Dynamic viscosity of test material:
1.34 mPa*s at 25°C (predicted, US EPA T.E.S.T. v. 4.2; consensus model). The consensus model is based on the outcome of 5 different models (average), resulting in a range between 0.91 mPa*s and 2.04 mPa*s. The dynamic viscosity is therefore clearly var below the limit for the pycnometer method given by OECD 109 (500 Pa*s).
Type:
density
Density:
1.075 g/cm³
Temp.:
23 °C
Key result
Type:
relative density
Density:
1.079
Temp.:
20 °C
Remarks on result:
other: Extrapolated from density at 23°C based on density-temperature data for surrogate compounds (Reimer, 2006))

Reimer, 2004:

The observed average density of the test item was 1.0752 ± 0.0005 (0.04 %) g/mL

at 23 °C (see table below).

Parameter Trial 1 Trial 2
Weight of flask (g) 18.43417 19.74014
Weight of flask + sample (g) 23.81260 25.11410
Weight of sample (g) 5.37843 5.37396
Volume of sample (mL) 5.00 5.00
Density (g/mL) 1.07569 1.07479
Average (g/mL) 1.0752
Deviation (g/mL) 0.0005
RD [%] 0.04

Reimer, 2006:

The relative changes in density per degree ("Relative dD/dT" in the table below) were generally fairly similar for the diverse range of compounds in this table, with an average of 0.10 ± 0.03 %, i.e. a change in the density of 0.10 % per degree of temperature change.

Using this value (0.10 %/°C), the originally reported density of the test item of 1.0752 ± 0.0005 (0.04 %) g/mL at 23 °C (Reimer, 2004) was adjusted upward by 0.31 % to 1.0786 ± 0.0008 (0.07 %)* g/mL at 20 °C (equivalent to 1078.6 ± 0.8 kg/m^3), as illustrated in the Table below. Given that the density of water at 4 °C is 1.0000 g/mL (CRC, 1998), the estimated relative density (D20/4) of the test item was 1.0786 ± 0.0008, which is numerically equivalent to its adjusted density (at 20 °C).

*) The error was estimated as the sum of the originally reported relative error of density (0.04 %; Reimer, 2004) and the relative standard deviation at the bottom of table 1 (0.03 %).

Table 1:

Compound

Source

Temp.
[°C]

Density
[g/mL]

dD/dT
[(g/mL)/°C]1

Relative
dD/dT
[%/°C]

Parameter label

 

T

D

X

Y

Benzene

HODOC

15.0

0.8787

 

 

Benzene

HODOC

20.0

0.8765

0.000440

0.050%

Benzene

Rout (1994)

25.0

0.8740

 

 

Benzene

Rout (1994)

30.0

0.8680

0.001200

0.138%

Benzene

Rout (1994)

35.0

0.8620

0.001200

0.139%

Toluene

EPA 2002

15.0

0.8713

 

 

Toluene

EPA 2002

15.6

0.8708

0.000893

0.103%

Toluene

EPA 2002

20.0

0.8667

0.000923

0.107%

Ethanol

CRC (1998)

15.0

0.7937

 

 

Ethanol

CRC (1998)

20.0

0.7895

0.000844

0.107%

Ethanol

CRC (1998)

25.0

0.7852

0.000846

0.108%

CCl4

Rout (1994)

25.0

1.5790

 

 

CCl4

Rout (1994)

30.0

1.5740

0.001000

0.064%

CCl4

Rout (1994)

35.0

1.5680

0.001200

0.077%

1,3,5-Hexatriene

Shinsaka (1985)

13.9

0.7409

 

 

1,3,5-Hexatriene

Shinsaka (1985)

19.7

0.7350

0.001017

0.138%

1,3,5-Hexatriene

Shinsaka (1985)

26.0

0.7299

0.000810

0.111%

 

 

 

 

Average

0.104%

 

 

 

 

SD

0.03%

Table 2:

Parameter

Value

Label

Calculation

Originally reported average (n=2) density (g/mL)

1.0752

L

 

Deviation (g/mL)

0.0004

 

 

Relative deviation (%)

0.04%

 

 

Experimental temp. (°C)

23

M

 

Adjusted temp. (°C)

20

N

 

Adjustment factor per °C (%/°C)

0.104%

O

 

Adjustment factor (%)

0.311%

P

P = (M-N)O

Adjustment value (g/mL)

0.00335

Q

Q = (P/100)L

Adjusted density (g/mL) at 20 °C

1.0786

R

R = L+Q

Density of H2O at 4 °C (g/mL)

1.0000

S

 

Relative density (D204)

1.0786

T

T=R/S

References:

CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., (1998).

EPA 2002. Environmental Protection Agency. Method for Determination of Density and Specific Gravity of Liquids by Digital Density Meter. NVFEL Reference Number 122. Original Procedure Authorized by EPCN # 323 on 05-16-2002.

HODOC: This is a database, searched through STN, representing the nine-volume 2nd edition of the CRC Handbook of Data on Organic Compounds (HODOC II). Database Producer: CRC Press, Inc., Boca Raton, Florida 33431 (2004).

Rout, B. K.; Mishra, N. C.; Chakravortty, V. Viscosity and density of binary liquid mixtures of tri-n-butyl phosphate + benzene, + carbon tetrachloride, + isobutyl methyl ketone and + acetylacetone at 25, 30, 35, 40 and 45 °C.

Indian Journal of Chemical Technology (1994), 1(Nov.), 347-50.

Shinsaka, Kyoji; Gee, Norman; Freeman, Gordon R. Densities against temperature of 17 organic liquids and of solid 2,2-dimethylpropane.

Journal of Chemical Thermodynamics (1985), 17(12), 1111-19.

Conclusions:
Density (OECD 109; pycnometer method) at 23°C: 1.0752 mg/cm^3 +/- 0.0005;
Relative density D20/4 (based on experimental value at 23°C, estimated based on density-temperature relationship for surrogate compounds): 1.0786 (dimensionless) +/- 0.0008
Executive summary:

In a study performed according to OECD 109 compliant with GLP the density of the test substance 1-chloro-2,3-dimethylbenzene was determined in duplicate by measuring the weight of 5.00 mL of test item in volumetric flasks.

The observed average density of the test item was 1.0752 ± 0.0005 (0.04 %) g/mL at 23 °C (Reimer, 2004).

The density of 1-chloro-2,3-dimethylbenzene was originally reported at the ambient temperature of 23 °C (Reimer, 2004). In order to adjust the density of the test item to 20 °C, data on the density of organic compounds over relevant temperature ranges were collected. Because these densities were linear over their respective temperature ranges, the method for determining the change in density per degree Celsius was valid.

The surrogate compounds were chosen to represent the various functional groups of the test item, in including

1) the aromatic ring, exemplified by benzene, toluene and the unsaturation of hexatriene,

2) the methyl group, exemplified by toluene, and

3) the chloro group, exemplified by carbon tetrachloride.

Ethanol was included to increase the diversity of the data.

Using these data, the originally reported density of the test item of 1.0752 ± 0.0005 (0.04 %) g/mL at 23 °C (Reimer, 2004) was adjusted upward by 0.31 % to 1.0786 ± 0.0008 (0.07 %) g/mL at 20 °C (equivalent to 1078.6 ± 0.8 kg/m^3). Given that the density of water at 4 °C is 1.0000 g/mL, the estimated relative density (D20/4) of the test item was 1.0786 ± 0.0008, which is numerically equivalent to its adjusted density (at 20 °C) (Reimer, 2006).

Description of key information

Density (OECD 109; pycnometer method) at 23°C: 1.0752 mg/cm^3 +/- 0.0005;

Relative density D20/4 (based on experimental value at 23°C, estimated based on density-temperature relationship for surrogate compounds):  1.0786 (dimensionless) +/- 0.0008

Key value for chemical safety assessment

Relative density at 20C:
1.079

Additional information

In a study performed according to OECD 109 compliant with GLP the density of the test substance 1-chloro-2,3-dimethylbenzene was determined in duplicate by measuring the weight of 5.00 mL of test item in volumetric flasks.

The observed average density of the test item was 1.0752 ± 0.0005 (0.04 %) g/mL at 23 °C (Reimer, 2004).

The density of 1-chloro-2,3-dimethylbenzene was originally reported at the ambient temperature of 23 °C (Reimer, 2004). In order to adjust the density of the test item to 20 °C, data on the density of organic compounds over relevant temperature ranges were collected. Because these densities were linear over their respective temperature ranges, the method for determining the change in density per degree Celsius was valid.

The surrogate compounds were chosen to represent the various functional groups of the test item, in including

1) the aromatic ring, exemplified by benzene, toluene and the unsaturation of hexatriene,

2) the methyl group, exemplified by toluene, and

3) the chloro group, exemplified by carbon tetrachloride.

Ethanol was included to increase the diversity of the data.

Using these data, the originally reported density of the test item of 1.0752 ± 0.0005 (0.04 %) g/mL at 23 °C (Reimer, 2004) was adjusted upward by 0.31 % to 1.0786 ± 0.0008 (0.07 %) g/mL at 20 °C (equivalent to 1078.6 ± 0.8 kg/m^3). Given that the density of water at 4 °C is 1.0000 g/mL, the estimated relative density (D20/4) of the test item was 1.0786 ± 0.0008, which is numerically equivalent to its adjusted density (at 20 °C) (Reimer, 2006).