Chemical Properties of 3,3-Dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol, trimethylsilyl ether

InChI

InChI=1S/C23H31N3O2Si/c1-23(2,3)21(28-29(4,5)6)22(26-17-24-16-25-26)27-20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-17,21-22H,1-6H3

InChI Key

DADILEVWHMREEQ-UHFFFAOYSA-N

Formula

C23H31N3O2Si

SMILES

CC(C)(C)C(O[Si](C)(C)C)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1

Molecular Weight¹

409.60

• 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.
• 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	0.7443		Relay (1.0) Calculated Property
ΔfG°	338.85	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-158.16	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	124.39	kJ/mol	Relay (1.0) Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-5.16		Relay (1.0) Calculated Property
logPoct/wat	5.789		Crippen Calculated Property
Pc	994.16	kPa	Relay (1.0-beta) Calculated Property
Inp	[2724.00; 2724.00]
Inp	2724.00		NIST
Inp	2724.00		NIST
Tboil	722.65	K	Relay (1.0) Calculated Property
Tc	981.59	K	Relay (1.0) Calculated Property
Tfus	387.78	K	Relay (1.0) Calculated Property
Vc	1.231	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3,3-Dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol, trimethylsilyl ether.

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
• NIST Webbook

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