Chemical Properties of 1H-1,2,4-Triazole, 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]- (CAS 112281-77-3)

InChI

InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2

InChI Key

LQDARGUHUSPFNL-UHFFFAOYSA-N

Formula

C13H11Cl2F4N3O

SMILES

FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Molecular Weight¹

372.15

CAS

112281-77-3

Other Names

• TETRACONAZOLE
• 1-[2-(2,4-Dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole
• Tetraconazol

• 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	0.6724		Relay (1.0) Calculated Property
ΔfG°	-483.66	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-738.21	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	105.92	kJ/mol	Relay (1.0) Calculated Property
IE	9.46	eV	Relay (1.0) Calculated Property
log10WS	-4.76		Relay (1.0) Calculated Property
logPoct/wat	4.243		Crippen Calculated Property
McVol	218.180	ml/mol	McGowan Calculated Property
Pc	2217.23	kPa	Relay (1.0-beta) Calculated Property
Inp	[1998.00; 2013.00]
Inp	2013.00		NIST
Inp	1998.00		NIST
Tboil	617.90	K	Relay (1.0) Calculated Property
Tc	860.95	K	Relay (1.0) Calculated Property
Tfus	331.58	K	Relay (1.0) Calculated Property
Vc	0.791	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1H-1,2,4-Triazole, 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-.

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
• 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.