Chemical Properties of 1-(Phenylethyl)-silatrane

InChI

InChI=1S/C14H21NO3Si/c1-2-4-14(5-3-1)6-13-19-16-10-7-15(8-11-17-19)9-12-18-19/h1-5H,6-13H2

InChI Key

BDTNXGFFEHWUHY-UHFFFAOYSA-N

Formula

C14H21NO3Si

SMILES

c1ccc(CC[Si]23OCCN(CCO2)CCO3)cc1

Molecular Weight¹

279.41

• 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.
• I : 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	0.5499		Relay (1.0) Calculated Property
ΔfG°	22.26	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-473.27	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	76.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-1.14		Relay (1.0) Calculated Property
logPoct/wat	1.547		Crippen Calculated Property
Pc	2045.79	kPa	Relay (1.0-beta) Calculated Property
Inp	[2160.00; 2160.00]
Inp	2160.00		NIST
Inp	2160.00		NIST
I	[3335.00; 3335.00]
I	3335.00		NIST
I	3335.00		NIST
Tboil	611.42	K	Relay (1.0) Calculated Property
Tc	867.18	K	Relay (1.0) Calculated Property
Tfus	378.56	K	Relay (1.0) Calculated Property
Vc	0.790	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-(Phenylethyl)-silatrane.

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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