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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	173.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-125.59	kJ/mol	Joback Calculated Property
ΔfusH°	34.83	kJ/mol	Joback Calculated Property
ΔvapH°	80.15	kJ/mol	Joback Calculated Property
log10WS	-3.83		Crippen Calculated Property
logPoct/wat	3.270		Crippen Calculated Property
McVol	225.090	ml/mol	McGowan Calculated Property
Pc	2500.00	kPa	Joback Calculated Property
Inp	[2328.00; 2328.00]
Inp	2328.00		NIST
Inp	2328.00		NIST
Tboil	841.20	K	Joback Calculated Property
Tc	1106.12	K	Joback Calculated Property
Tfus	563.81	K	Joback Calculated Property
Vc	0.847	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[688.77; 786.51]	J/mol×K	[841.20; 1106.12]
Cp,gas	688.77	J/mol×K	841.20	Joback Calculated Property
Cp,gas	706.43	J/mol×K	885.35	Joback Calculated Property
Cp,gas	723.24	J/mol×K	929.51	Joback Calculated Property
Cp,gas	739.43	J/mol×K	973.66	Joback Calculated Property
Cp,gas	755.22	J/mol×K	1017.81	Joback Calculated Property
Cp,gas	770.84	J/mol×K	1061.97	Joback Calculated Property
Cp,gas	786.51	J/mol×K	1106.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isoxadifen-ethyl.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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