Chemical Properties of Isoxadifen-ethyl (CAS 163520-33-0)

InChI

InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3

InChI Key

MWKVXOJATACCCH-UHFFFAOYSA-N

Formula

C18H17NO3

SMILES

CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1

Molecular Weight¹

295.33

CAS

163520-33-0

Other Names

• 3-Isoxazolecarboxylic acid, 4,5-dihydro-5,5-diphenyl-, ethyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	0.6065		Relay (1.0) Calculated Property
ΔfH°gas	-120.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.41	kJ/mol	Joback Calculated Property
ΔvapH°	98.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.25	eV	Relay (1.0) Calculated Property
log10WS	-4.22		Relay (1.0) Calculated Property
logPoct/wat	3.270		Crippen Calculated Property
McVol	225.090	ml/mol	McGowan Calculated Property
Pc	2400.57	kPa	Joback Calculated Property
Inp	[2328.00; 2328.00]
Inp	2328.00		NIST
Inp	2328.00		NIST
Tboil	630.62	K	Relay (1.0) Calculated Property
Tc	910.23	K	Relay (1.0) Calculated Property
Tfus	347.57	K	Relay (1.0) Calculated Property

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	[285.86; 749.47]	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			-1.20029e+02
Coefficient B			1.83980e+00
Coefficient C			-1.41430e-03
Coefficient D			4.44000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	285.86	J/mol×K	273.00	Calculated Property
Cp,gas	373.50	J/mol×K	353.78	Calculated Property
Cp,gas	448.83	J/mol×K	434.56	Calculated Property
Cp,gas	513.25	J/mol×K	515.33	Calculated Property
Cp,gas	568.18	J/mol×K	596.11	Calculated Property
Cp,gas	615.01	J/mol×K	676.89	Calculated Property
Cp,gas	655.15	J/mol×K	757.67	Calculated Property
Cp,gas	690.00	J/mol×K	838.44	Calculated Property
Cp,gas	720.98	J/mol×K	919.22	Calculated Property
Cp,gas	749.47	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isoxadifen-ethyl.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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