Chemical Properties of Fenbuconazole (CAS 114369-43-6)

InChI

InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2

InChI Key

RQDJADAKIFFEKQ-UHFFFAOYSA-N

Formula

C19H17ClN4

SMILES

N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1

Molecular Weight¹

336.82

CAS

114369-43-6

Other Names

• 1H-1,2,4-Triazole-1-propanenitrile, «alpha»-[2-(4-chlorophenyl)ethyl]-«alpha»-phenyl-
• 1H-1,2,4-Triazole-1-propanenitrile, «alpha»-[2-(4-chlorophenyl)ethyl]-«alpha»-phenyl-

• 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	0.6993		Relay (1.0) Calculated Property
ΔfG°	595.23	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	483.04	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	130.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
log10WS	-6.23		Rytting (2005)
logPoct/wat	4.026		Crippen Calculated Property
McVol	255.150	ml/mol	McGowan Calculated Property
Pc	2073.14	kPa	Relay (1.0-beta) Calculated Property
Inp	[2776.00; 2782.00]
Inp	2782.00		NIST
Inp	2776.00		NIST
Inp	2782.00		NIST
Tboil	694.56	K	Relay (1.0) Calculated Property
Tc	1026.75	K	Relay (1.0) Calculated Property
Tfus	371.36	K	Relay (1.0) Calculated Property
Vc	0.906	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Fenbuconazole.

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.