Chemical Properties of tert-Butyl 4-[[(1,4-dimethyl-2-phenoxy-pyrrol-3-yl)methyleneamino]oxymethyl]benzoate (CAS 134098-61-6)

InChI

InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)

InChI Key

FFCCBBNQPIMUJI-UHFFFAOYSA-N

Formula

C16H20N2O3

SMILES

COC(=O)c1ccc(C)cc1C1=NC(C)(C(C)C)C(=O)N1

Molecular Weight¹

288.34

CAS

134098-61-6

Other Names

• Benzoic acid, 4-[[[(E)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-, 1,1-dimethylethyl ester
• fenpyroximate

• 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°	73.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-316.95	kJ/mol	Joback Calculated Property
ΔfusH°	32.43	kJ/mol	Joback Calculated Property
ΔvapH°	80.85	kJ/mol	Joback Calculated Property
log10WS	-3.58		Crippen Calculated Property
logPoct/wat	2.073		Crippen Calculated Property
McVol	226.350	ml/mol	McGowan Calculated Property
Pc	2284.95	kPa	Joback Calculated Property
Inp	[2234.00; 2234.00]
Inp	2234.00		NIST
Inp	2234.00		NIST
Tboil	867.70	K	Joback Calculated Property
Tc	1119.87	K	Joback Calculated Property
Tfus	671.57	K	Joback Calculated Property
Vc	0.860	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[716.74; 810.71]	J/mol×K	[867.70; 1119.87]
Cp,gas	716.74	J/mol×K	867.70	Joback Calculated Property
Cp,gas	734.50	J/mol×K	909.73	Joback Calculated Property
Cp,gas	751.29	J/mol×K	951.76	Joback Calculated Property
Cp,gas	767.22	J/mol×K	993.78	Joback Calculated Property
Cp,gas	782.38	J/mol×K	1035.81	Joback Calculated Property
Cp,gas	796.84	J/mol×K	1077.84	Joback Calculated Property
Cp,gas	810.71	J/mol×K	1119.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to tert-Butyl 4-[[(1,4-dimethyl-2-phenoxy-pyrrol-3-yl)methyleneamino]oxymethyl]benzoate.

Sources

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

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