Chemical Properties of o,p'-DDT (CAS 789-02-6)

InChI

InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H

InChI Key

CVUGPAFCQJIYDT-UHFFFAOYSA-N

Formula

C14H9Cl5

SMILES

Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1

Molecular Weight¹

354.49

CAS

789-02-6

Other Names

• (.+/-.)-1-(o-Chlorophenyl)-1-(p-chlorophenyl)-2,2,2-trichloroethane
• 1,1,1-Trichloro-2-(2-chlorophenyl)-2-(4-chlorophenyl)ethane
• 1,1,1-Trichloro-2-(4-chlorophenyl)-2-(2-chlorophenyl)ethane (p,o'-DDT)
• 1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane
• 1-(o-Chlorophenyl)-1-(p-chlorophenyl)-2,2,2-trichloro ethane
• 1-Chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
• 1-chloro-4-[2,2,2-trichloro-1-(2-chlorophenyl)ethyl]benzene
• 2,2,2,o,p'-pentachloroethylidenebisbenzene
• 2,2-Bis(o,p-chlorophenyl)-1,1,1-trichloroethane
• 2,4'-DDT
• 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane
• Benzene, 1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]-
• DDT-o,p'
• Ethane, 1,1,1-trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)-
• Ethane, 2-(o-chlorophenyl)-2-(p-chlorophenyl)-1,1,1-trichloro-
• NSC 33446
• NSC 57644
• o,p-DDT

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	29.37	kJ/mol	Joback Calculated Property
log10WS	-6.62		Aq. Solubility Prediction
logPoct/wat	6.495		Crippen Calculated Property
McVol	221.800	ml/mol	McGowan Calculated Property
Inp	[2199.00; 2220.00]
Inp	2199.00		NIST
Inp	2220.00		NIST
I	3127.00		NIST
Tboil	635.46	K	Relay (1.0) Calculated Property
Tfus	[346.97; 349.00]	K
Tfus	347.75	K	Aq. Solubility Prediction
Tfus	346.97 ± 0.20	K	NIST
Tfus	349.00 ± 0.20	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[495.29; 548.06]	J/mol×K	[766.52; 1041.34]
Cp,gas	495.29	J/mol×K	766.52	Joback Calculated Property
Cp,gas	506.48	J/mol×K	812.32	Joback Calculated Property
Cp,gas	516.50	J/mol×K	858.13	Joback Calculated Property
Cp,gas	525.51	J/mol×K	903.93	Joback Calculated Property
Cp,gas	533.67	J/mol×K	949.73	Joback Calculated Property
Cp,gas	541.13	J/mol×K	995.53	Joback Calculated Property
Cp,gas	548.06	J/mol×K	1041.34	Joback Calculated Property
η	[0.0000899; 0.0009338]	Pa×s	[462.44; 766.52]
η	0.0009338	Pa×s	462.44	Joback Calculated Property
η	0.0005214	Pa×s	513.12	Joback Calculated Property
η	0.0003233	Pa×s	563.80	Joback Calculated Property
η	0.0002169	Pa×s	614.48	Joback Calculated Property
η	0.0001547	Pa×s	665.16	Joback Calculated Property
η	0.0001157	Pa×s	715.84	Joback Calculated Property
η	0.0000899	Pa×s	766.52	Joback Calculated Property
ΔfusH	23.09	kJ/mol	345.80	NIST
ΔvapH	88.60	kJ/mol	398.00	NIST

Similar Compounds

Find more compounds similar to o,p'-DDT.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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