1,2,4,5-tetrachlorobenzene

CAS No. 95-94-3

Formula: C6H2Cl4
Basic Info

1,2,4,5-Tetrachlorobenzene is a chemical pollutant present in soils around wastewater treatment plants.

Formula
C6H2Cl4
Molecular Weight
215.892
Exact Mass
213.891
LogP
4.3002
PSA
0
Synonyms

Benzene, 1,2,4,5-tetrachloro-

1,2,4,5-Tetrachlorobenzene

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Properties
Appearance & Physical State
White Crystal
Density
1.858
Boiling Point
246ºC
Melting Point
139ºC
Flash Point
108.2ºC
Refractive Index
1.582
Water Solubility
insoluble.
Stability
Stable. Combustible. Incompatible with strong oxidizing agents. Reacts explosively with alkaline methanol solutions.
Storage Condition
0-6ºC
Safety Info
RTECS
DB9450000
Safety Statements
S26-S36
WGK Germany
3
Risk Statements
R22; R36/37/38
HS Code
29036990
RIDADR
UN 3077
Hazard Class
6.1
Packing Group
I; II; III
Hazard Codes
MSDS
SDS 1.0
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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 1,2,4,5-tetrachlorobenzene

1.2 Other means of identification

Product number -
Other names Benzene, 1,2,4,5-tetrachloro-

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
1,2,4,5-tetrachlorobenzene 1,2,4,5-tetrachlorobenzene 95-94-3 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest. Refer for medical attention.

In case of skin contact

Remove contaminated clothes. Rinse skin with plenty of water or shower.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. ACUTE/CHRONIC HAZARDS: This chemical is harmful by inhalation, ingestion or skin absorption. It is an irritant of the skin, eyes, mucous membranes and upper respiratory tract. When heated to decomposition it emits highly toxic fumes of chlorides, carbon monoxide, carbon dioxide and hydrogen chloride gas.

4.3 Indication of immediate medical attention and special treatment needed, if necessary

Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Aromatic hydrocarbons and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

/USE/ CARBON DIOXIDE /&/ DRY CHEMICAL.

5.2 Specific hazards arising from the chemical

This chemical is combustible.

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Personal protection: P2 filter respirator for harmful particles. Do NOT let this chemical enter the environment. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting.

6.3 Methods and materials for containment and cleaning up

Environmental considerations: Land spill: Dig a pit, pond, lagoon, holding area to contain liquid or solid material. /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner./ Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash, cement powder, or commercial sorbents. Apply universal gelling agent to immobilize spill. Apply appropriate foam to diminish vapor and fire hazard. /Chlorobenzene/

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Separated from strong oxidants.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state White Crystal
Colour COLORLESS SUBLIMABLE NEEDLES
Odour STRONG, UNPLEASANT ODOR
Melting point/ freezing point 139ºC
Boiling point or initial boiling point and boiling range 246ºC
Flammability Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
Lower and upper explosion limit / flammability limit no data available
Flash point 108.2ºC
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water:insoluble.
Partition coefficient n-octanol/water (log value) Log Kow= 4.60
Vapour pressure less than 0.1 mm Hg at 25°C ; 40 mm Hg at 146.11°C
Density and/or relative density 1.858
Relative vapour density 7.4 (Relative to Air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

Combustible when exposed to heat or flame.1,2,4,5-TETRACHLOROBENZENE is incompatible with strong oxidizing agents. Reacts violently with sodium hydroxide in methanol. Several explosions have occurred during alkaline hydrolysis.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

... Serious accidents have occurred during the commercial preparation of 2,4,5-trichlorophenol by alkaline partial hydrolysis of 1,2,4,5-tetrachlorobenzene during the period 1949 to 1976 ... The earlier process used methanolic alkali under autogenous pressure to effect the hydrolysis, and on 2 occasions around 1949 the reaction at 125°C went out of control, one attaining 400°C. ... In a further incidents in 1953, the explosion was associated with the post reaction stage during distillation of methanol from the reaction mixture. The later process used ethylene glycol as solvent to effect hydrolysis with sodium hydroxide and operated essentially at or near atmosphere pressure. ... Violent decomposition could ... occur during the subsequent solvent distillation phase in the absence of effective temp control. A laboratory residue from vacuum stripping using electric heating (without knowledge of the liquid temp) exploded when the vapor temp had reached 160°C. In the Coalite plant incident in 1968, where the hydrolysis was run at about 180°C in a reaction vessel heated by circulating oil at 300°C, failure of the manually regulated oil heating system led to an uncontrollable temp incr during 50 min to above 250°C, when a violent explosion occurred.

10.6 Hazardous decomposition products

WHEN HEATED TO DECOMPOSITION IT EMITS HIGHLY TOXIC FUMES OF /HYDROGEN CHLORIDE/.

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: LC50 Bluegill (sunfish) 5.69 mg/l/24 hr; 4.35 mg/l/48 hr; 1.55 mg/l/96 hr /Conditions of bioassay not specified
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

Using the Warburg technique, 1,2,4,5-tetrachlorobenzene was not biologically-oxidized by benzene-acclimated activated sludge at a concn of 500 ppm over 192 hr of incubation(1). Microbial decomposition of 1,2,4,5-tetrachlorobenzene by a Pseudomonas sp. or by a mixed culture of soil bacteria yielded 2,3,5,6-tetrachlorophenol(2,3). An analysis of monitoring data from sediment cores indicated insufficient evidence to show occurrence of anaerobic dehalogenation of tetrachlorobenzene in Lake Ontario sediments(4). Anaerobic incubation of 1,2,4,5-tetrachlorobenzene with mixed primary sewage sludge for 32 days reduced its concn by 61%(5).

12.3 Bioaccumulative potential

Bioconcentration factor predicted from water solubility= 225 (calculated). /From table/

12.4 Mobility in soil

Koc= 1600 (calculated). /From table/

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN3077 IMDG: UN3077 IATA: UN3077

14.2 UN Proper Shipping Name

ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.
IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.
IATA: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 9 IMDG: 9 IATA: 9

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
1,2,4,5-tetrachlorobenzene 1,2,4,5-tetrachlorobenzene 95-94-3 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Listed.
New Zealand Inventory of Chemicals (NZIoC) Not Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Not Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 17, 2017
Revision Date Aug 17, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
MSDS
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Name: 1 2 4 5-Tetrachlorobenzene 98% Material Safety Data Sheet
Synonym: Benzene tetrachloride; s-tetrachlorobenzen
CAS: 95-94-3
Section 1 - Chemical Product   MSDS Name:1 2 4 5-Tetrachlorobenzene 98% Material Safety Data Sheet
Synonym:Benzene tetrachloride; s-tetrachlorobenzen

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
95-94-3 1,2,4,5-Tetrachlorobenzene 98 202-466-2
Hazard Symbols: XN
Risk Phrases: 22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.
Antidote: None reported.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Flammable when exposed to flame. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 95-94-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Flakes
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: 40 mm Hg @ 146C
Viscosity: Not available.
Boiling Point: 240 deg C @ 760.00mm Hg
Freezing/Melting Point: 138.0 - 140.0 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: 0.3 ppm in water @22C
Specific Gravity/Density: 1.734
Molecular Formula: C6H2Cl4
Molecular Weight: 215.89

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents - strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 95-94-3: DB9450000 LD50/LC50:
CAS# 95-94-3: Oral, mouse: LD50 = 1035 mg/kg; Oral, rabbit: LD50 = 1500 mg/kg; Oral, rat: LD50 = 1500 mg/kg; Oral, rat: LD50 = 1727 mg/kg.
Carcinogenicity:
1,2,4,5-Tetrachlorobenzene - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Fish: Bluegill/Sunfish: 5.69 mg/L; 24 hr.; unspecified bioassayFish: Goldfish: 0.30 ppm; 14 days.; unspecified bioassay

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
USA RQ: CAS# 95-94-3: 5000 lb final RQ; 2270 kg final RQ

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 95-94-3: 3
Canada
CAS# 95-94-3 is listed on Canada's DSL List.
CAS# 95-94-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 95-94-3 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A
Spectrum
NMR Spectrum 1H NMR : parameter in CDCl3
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IR Spectrum IR : CCl4 solution
expand collapse
Mass Spectrum Mass
expand collapse
Raman Spectrum Raman : 4880 A,200 M,powder
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Analysis Methods
Kovats' RI, non-polar column, isothermal
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Column Shape
Capillary
Active Phase(℃)
SE-30
Retention index
1347.0
Temperature Control
160.
Method
isothermal
Comments
 
Reference
Santiuste, J.M.Harangi, J.Takács, J.M.Mosaic increments for predicting the gas chromatographic retention data of the chlorobenzenesJ. Chromatogr. A2003, 1002, 1-2, 155-168.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
HP-5
Retention index
1346.9
Temperature Control
120.
Method
isothermal
Comments
 
Reference
Santiuste, J.M.Harangi, J.Takács, J.M.Mosaic increments for predicting the gas chromatographic retention data of the chlorobenzenesJ. Chromatogr. A2003, 1002, 1-2, 155-168.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
HP-5
Retention index
1342.6
Temperature Control
120.
Method
isothermal
Comments
60. m/0.25 mm/0.25 μm, N2
Reference
Santiuste J.M.Takacs J.M.Relationships between retention data of benzene and chlorobenzenes with their physico-chemical properties and topological indicesChromatographia2003, 58, 87-96.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
HP-5
Retention index
1357.2
Temperature Control
140.
Method
isothermal
Comments
60. m/0.25 mm/0.25 μm, N2
Reference
Santiuste J.M.Takacs J.M.Relationships between retention data of benzene and chlorobenzenes with their physico-chemical properties and topological indicesChromatographia2003, 58, 87-96.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
SPB-1
Retention index
1328.
Temperature Control
140.
Method
isothermal
Comments
30. m/0.32 mm/0.25 μm
Reference
Vezzani, S.Bertocchi, A.Moretti, P.Castello, G.Prediction of the gas chromatographic retention values of chlorobenzenes on different station phases by using structure-retention correlationsJ. Chromatogr. A1998, 803, 1-2, 211-218.
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