Chemical Properties of Bifenox (CAS 42576-02-3)

InChI

InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3

InChI Key

SUSRORUBZHMPCO-UHFFFAOYSA-N

Formula

C14H9Cl2NO3

SMILES

COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]

Molecular Weight¹

310.13

CAS

42576-02-3

Other Names

• 2,4-Dichlorophenyl 3-Methoxycarbonyl-4-nitrophenyl ether
• 2,4-Dichlorophenyl 3-methoxycarbonyl-4-nitrophenyl ether2246
• 5-(2,4-Dichlorophenoxy)-2-nitrobenzoic acid methyl ester
• Benzoic acid, 5-(2,4-dichlorophenoxy)-2-nitro-, methyl ester
• MC 4379
• Methyl 5-(2',4'-dichlorophenoxy)-2-nitrobenzoate
• Methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
• Modown
• Modown 4 flowable

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion 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.
• 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°	43.85	kJ/mol	Joback Calculated Property
log10WS	-6.00		Aq. Solubility Prediction
logPoct/wat	4.480		Crippen Calculated Property
McVol	215.810	ml/mol	McGowan Calculated Property
Inp	[2498.00; 2515.00]
Inp	2498.00		NIST
Inp	2505.00		NIST
Inp	2515.00		NIST
Inp	2498.00		NIST
Tboil	639.76	K	Relay (1.0) Calculated Property
Tfus	359.27 ± 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	[564.40; 595.42]	J/mol×K	[900.54; 1161.58]
Cp,gas	564.40	J/mol×K	900.54	Joback Calculated Property
Cp,gas	572.85	J/mol×K	944.05	Joback Calculated Property
Cp,gas	579.98	J/mol×K	987.55	Joback Calculated Property
Cp,gas	585.78	J/mol×K	1031.06	Joback Calculated Property
Cp,gas	590.28	J/mol×K	1074.57	Joback Calculated Property
Cp,gas	593.49	J/mol×K	1118.07	Joback Calculated Property
Cp,gas	595.42	J/mol×K	1161.58	Joback Calculated Property
ΔfusH	[26.31; 26.31]	kJ/mol	[358.30; 358.30]
ΔfusH	26.31	kJ/mol	358.30	NIST
ΔfusH	26.31	kJ/mol	358.30	NIST

Similar Compounds

Find more compounds similar to Bifenox.

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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