Chemical Properties of 1H-1,2,4-Triazole-1-ethanol, «beta»-((2,4-dichlorophenyl)methyl)-«alpha»-(1,1-dimethylethyl)-,(R*,R*)-(.+/-.)- (CAS 75736-33-3)

InChI

InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3

InChI Key

URDNHJIVMYZFRT-UHFFFAOYSA-N

Formula

C15H19Cl2N3O

SMILES

CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1

Molecular Weight¹

328.24

CAS

75736-33-3

Other Names

• 1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
• Diclobutrazol
• PP296
• Vigil
• Diclobutrazole
• Dichlobutrazol

• 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	0.7501		Relay (... Calculated Property
ΔfG°	236.65	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-58.00	kJ/mol	Relay (... Calculated Property
ΔvapH°	123.66	kJ/mol	Relay (... Calculated Property
IE	9.26	eV	Relay (... Calculated Property
log10WS	-4.05		Relay (... Calculated Property
logPoct/wat	3.776		Crippen Calculated Property
McVol	239.280	ml/mol	McGowan Calculated Property
Pc	2170.08	kPa	Relay (... Calculated Property ⚠️
Inp	[2191.00; 2201.00]
Inp	2191.00		NIST
Inp	2201.00		NIST
Tboil	644.58	K	Relay (... Calculated Property
Tc	950.26	K	Relay (... Calculated Property
Tfus	416.88	K	Relay (... Calculated Property
Vc	0.859	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1H-1,2,4-Triazole-1-ethanol, «beta»-((2,4-dichlorophenyl)methyl)-«alpha»-(1,1-dimethylethyl)-,(R*,R*)-(.+/-.)-.

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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