Benzene, 1-chloro-2,3-dimethyl-

Density

Link to relevant study record(s)

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

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 (D^204)	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).