Chemical Properties of Etofenprox (CAS 80844-07-1)

InChI

InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3

InChI Key

YREQHYQNNWYQCJ-UHFFFAOYSA-N

Formula

C25H28O3

SMILES

CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1

Molecular Weight¹

376.49

CAS

80844-07-1

Other Names

• Benzene, 1-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-3-phenoxy-
• Ethofenprox
• «alpha»-[(p-Ethoxy-«beta»,«beta»-dimethylphenethyl)oxy]-m-phenoxytoluene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8436		Relay (1.0) Calculated Property
ΔfH°gas	-281.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.00	kJ/mol	Joback Calculated Property
ΔvapH°	124.10	kJ/mol	Relay (1.0) Calculated Property
IE	7.72	eV	Relay (1.0) Calculated Property
log10WS	[-8.60; -8.60]
log10WS	-8.60		Aq. Solubility Prediction
log10WS	-8.60		Estimated Solubility
logPoct/wat	6.372		Crippen Calculated Property
McVol	309.440	ml/mol	McGowan Calculated Property
Pc	1385.05	kPa	Joback Calculated Property
Inp	[2826.00; 2887.10]
Inp	2826.00		NIST
Inp	2887.10		NIST
Inp	2880.00		NIST
Inp	2870.00		NIST
Inp	2826.00		NIST
Inp	2826.00		NIST
Inp	2870.00		NIST
Inp	2887.10		NIST
Tboil	708.52	K	Relay (1.0) Calculated Property
Tc	981.30	K	Relay (1.0) Calculated Property
Tfus	[309.65; 309.65]	K
Tfus	309.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	309.65	K	Aq. Solubility Prediction

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[413.91; 1004.41]	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			-4.09270e+01
Coefficient B			1.95936e+00
Coefficient C			-1.13452e-03
Coefficient D			2.20500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	413.91	J/mol×K	273.00	Calculated Property
Cp,gas	520.02	J/mol×K	353.78	Calculated Property
Cp,gas	614.38	J/mol×K	434.56	Calculated Property
Cp,gas	697.68	J/mol×K	515.33	Calculated Property
Cp,gas	770.63	J/mol×K	596.11	Calculated Property
Cp,gas	833.91	J/mol×K	676.89	Calculated Property
Cp,gas	888.24	J/mol×K	757.67	Calculated Property
Cp,gas	934.30	J/mol×K	838.44	Calculated Property
Cp,gas	972.79	J/mol×K	919.22	Calculated Property
Cp,gas	1004.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0205469; 0.0000295]	Pa×s	[309.65; 815.21]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.44421e+01
Coefficient B			3.26899e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			309.65
Temperature range, max.			815.21
η	0.0205469	Pa×s	309.65	Calculated Property
η	0.0040619	Pa×s	365.82	Calculated Property
η	0.0012363	Pa×s	422.00	Calculated Property
η	0.0004976	Pa×s	478.17	Calculated Property
η	0.0002425	Pa×s	534.34	Calculated Property
η	0.0001355	Pa×s	590.52	Calculated Property
η	0.0000838	Pa×s	646.69	Calculated Property
η	0.0000559	Pa×s	702.86	Calculated Property
η	0.0000397	Pa×s	759.04	Calculated Property
η	0.0000295	Pa×s	815.21	Calculated Property

Similar Compounds

Find more compounds similar to Etofenprox.

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)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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