Chemical Properties of Chlomethoxyfen (CAS 32861-85-1)

InChI

InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3

InChI Key

DXXVCXKMSWHGTF-UHFFFAOYSA-N

Formula

C13H9Cl2NO4

SMILES

COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]

Molecular Weight¹

314.12

CAS

32861-85-1

Other Names

• 2,4-Dichlorophenyl 3-methoxy-4-nitrophenyl ether
• X-52

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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°	38.08	kJ/mol	Joback Calculated Property
IE	8.17	eV	Relay (1.0) Calculated Property
log10WS	-5.85		Relay (1.0) Calculated Property
logPoct/wat	4.703		Crippen Calculated Property
McVol	200.150	ml/mol	McGowan Calculated Property
Inp	[2432.00; 2465.00]
Inp	2432.00		NIST
Inp	2465.00		NIST
Inp	2432.00		NIST
Inp	2435.00		NIST
Inp	2465.00		NIST
Inp	2432.00		NIST
Tboil	629.91	K	Relay (1.0) Calculated Property
Tfus	386.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[261.74; 540.57]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.27300e+01
Coefficient B			8.29580e-01
Coefficient C			-3.74840e-04
Coefficient D			2.31000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.74	J/mol×K	273.00	Calculated Property
Cp,gas	310.33	J/mol×K	353.78	Calculated Property
Cp,gas	354.34	J/mol×K	434.56	Calculated Property
Cp,gas	393.86	J/mol×K	515.33	Calculated Property
Cp,gas	428.95	J/mol×K	596.11	Calculated Property
Cp,gas	459.68	J/mol×K	676.89	Calculated Property
Cp,gas	486.14	J/mol×K	757.67	Calculated Property
Cp,gas	508.39	J/mol×K	838.44	Calculated Property
Cp,gas	526.51	J/mol×K	919.22	Calculated Property
Cp,gas	540.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Chlomethoxyfen.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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