Chemical Properties of Fludioxonil (CAS 131341-86-1)

InChI

InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

InChI Key

MUJOIMFVNIBMKC-UHFFFAOYSA-N

Formula

C12H6F2N2O2

SMILES

N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2

Molecular Weight¹

248.19

CAS

131341-86-1

Other Names

• 1H-Pyrrole-3-carbonitrile, 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-
• 4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
• Celeste
• Fludioxinil
• Geoxe
• Savior

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5951		Relay (1.0) Calculated Property
ΔfG°	-282.96	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-419.23	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	91.33	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	-5.21		Rytting (2005)
logPoct/wat	2.393		Crippen Calculated Property
McVol	152.500	ml/mol	McGowan Calculated Property
Pc	2516.52	kPa	Relay (1.0-beta) Calculated Property
Inp	[2169.00; 2169.00]
Inp	2169.00		NIST
Inp	2169.00		NIST
Tboil	596.04	K	Relay (1.0) Calculated Property
Tc	911.75	K	Relay (1.0) Calculated Property
Tfus	391.02	K	Relay (1.0) Calculated Property
Vc	0.599	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Fludioxonil.

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
• Aqueous and cosolvent solubility data for drug-like organic compounds
• 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.