Chemical Properties of Farnesol, tert-butyldimethylsilyl ether

InChI

InChI=1S/C21H40OSi/c1-18(2)12-10-13-19(3)14-11-15-20(4)16-17-22-23(8,9)21(5,6)7/h12,14,16H,10-11,13,15,17H2,1-9H3/b19-14+,20-16+

InChI Key

LULLVSRMXIXPNO-XHGFWWIISA-N

Formula

C21H40OSi

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCO[Si](C)(C)C(C)(C)C

Molecular Weight¹

336.63

Other Names

• Farnesol, tbdms derivative

• 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	0.5661		Relay (1.0) Calculated Property
ΔfG°	159.77	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-497.93	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	76.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
log10WS	-5.89		Relay (1.0) Calculated Property
logPoct/wat	7.427		Crippen Calculated Property
Pc	1030.06	kPa	Relay (1.0-beta) Calculated Property
Inp	[2023.90; 2023.90]
Inp	2023.90		NIST
Inp	2023.90		NIST
Tboil	580.98	K	Relay (1.0) Calculated Property
Tc	760.63	K	Relay (1.0) Calculated Property
Tfus	251.82	K	Relay (1.0) Calculated Property
Vc	1.144	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Farnesol, tert-butyldimethylsilyl 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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