Chemical Properties of Benzoic acid, 2-heptafluorobutyrylthio-, tert.-butyldimethylsilyl ester

InChI

InChI=1S/C17H19F7O3SSi/c1-14(2,3)29(4,5)27-12(25)10-8-6-7-9-11(10)28-13(26)15(18,19)16(20,21)17(22,23)24/h6-9H,1-5H3

InChI Key

VAXQKLHLZLAZSG-UHFFFAOYSA-N

Formula

C17H19F7O3SSi

SMILES

CC(C)(C)[Si](C)(C)OC(=O)c1ccccc1SC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

464.47

• 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	0.6690		Relay (1.0) Calculated Property
ΔfG°	-1587.26	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-2126.25	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	77.36	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
log10WS	-6.39		Relay (1.0) Calculated Property
logPoct/wat	6.300		Crippen Calculated Property
Pc	1294.35	kPa	Relay (1.0-beta) Calculated Property
Inp	[1746.00; 1746.00]
Inp	1746.00		NIST
Inp	1746.00		NIST
Tboil	574.13	K	Relay (1.0) Calculated Property
Tc	749.65	K	Relay (1.0) Calculated Property
Tfus	308.03	K	Relay (1.0) Calculated Property
Vc	1.027	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-heptafluorobutyrylthio-, tert.-butyldimethylsilyl ester.

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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