Chemical Properties of Mepronil (CAS 55814-41-0)

InChI

InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)

InChI Key

BCTQJXQXJVLSIG-UHFFFAOYSA-N

Formula

C17H19NO2

SMILES

Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1

Molecular Weight¹

269.34

CAS

55814-41-0

Other Names

• 2-Methyl-N-(3-(1-methylethoxy)phenyl)benzamide
• 3'-Isopropoxy-2-methylbenzanilide
• Basitac
• Benzamide, 2-methyl-N-(3-(1-methylethoxy)phenyl)-

• 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).
• 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
ΔfH°gas	-233.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.45	kJ/mol	Joback Calculated Property
IE	7.93	eV	Relay (1.0) Calculated Property
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	4.035		Crippen Calculated Property
McVol	220.290	ml/mol	McGowan Calculated Property
Inp	[2298.00; 2323.00]
Inp	2298.00		NIST
Inp	2323.00		NIST
Inp	2308.00		NIST
Inp	2298.00		NIST
Inp	2308.00		NIST
Tboil	638.07	K	Relay (1.0) Calculated Property
Tfus	406.56	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[288.90; 698.19]	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			-2.18100e+01
Coefficient B			1.33296e+00
Coefficient C			-7.51420e-04
Coefficient D			1.38460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	288.90	J/mol×K	273.00	Calculated Property
Cp,gas	361.85	J/mol×K	353.78	Calculated Property
Cp,gas	426.90	J/mol×K	434.56	Calculated Property
Cp,gas	484.50	J/mol×K	515.33	Calculated Property
Cp,gas	535.10	J/mol×K	596.11	Calculated Property
Cp,gas	579.11	J/mol×K	676.89	Calculated Property
Cp,gas	616.99	J/mol×K	757.67	Calculated Property
Cp,gas	649.17	J/mol×K	838.44	Calculated Property
Cp,gas	676.09	J/mol×K	919.22	Calculated Property
Cp,gas	698.19	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Mepronil.

Sources

• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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