Chemical Properties of Triadimenol (CAS 55219-65-3)

InChI

InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

InChI Key

BAZVSMNPJJMILC-UHFFFAOYSA-N

Formula

C14H18ClN3O2

SMILES

CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1

Molecular Weight¹

295.76

CAS

55219-65-3

Other Names

• Baytan
• Bayfidan
• Ethanol, 2-(4-chlorophenoxy)-1-tert-butyl-2-(1H-1,2,4-triazole-1-yl)-
• 1H-1,2,4-Triazole-1-ethanol, «beta»-(4-chlorophenoxy)-«alpha»-(1,1-dimethylethyl)-
• BAY KWG 0519
• 2-(4-Chlorophenoxy)-1-tert-butyl-2-(1H-1,2,4-triazole-1-yl)ethanol
• «beta»-(4-Chlorophenoxy)-«alpha»-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
• Summit
• Spinnaker
• Bayfidan EW
• Baytan 15
• Baytan TF 3479B
• KWG 0519
• UK 199
• Triadimenol, isomer 2
• Triadimenol (2)
• Triadimenol, isomer 1
• Triadimenol (1)
• «alpha»-tert-butyl-«beta»-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanol

• 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_fusH : Enthalpy of fusion at a given temperature (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	0.7360		Relay (1.0) Calculated Property
ΔfG°	147.97	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-171.40	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	114.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.05	eV	Relay (1.0) Calculated Property
log10WS	-3.36		Relay (1.0) Calculated Property
logPoct/wat	2.916		Crippen Calculated Property
McVol	218.820	ml/mol	McGowan Calculated Property
Pc	2330.08	kPa	Relay (1.0-beta) Calculated Property
Inp	[2023.00; 2104.00]
Inp	2050.00		NIST
Inp	2069.00		NIST
Inp	2076.00		NIST
Inp	2084.00		NIST
Inp	2023.00		NIST
Inp	2095.00		NIST
Inp	2088.00		NIST
Inp	2104.00		NIST
Inp	2050.00		NIST
Tboil	634.51	K	Relay (1.0) Calculated Property
Tc	920.45	K	Relay (1.0) Calculated Property
Tfus	380.99 ± 0.20	K	NIST
Vc	0.795	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Triadimenol.

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

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