Chemical Properties of (-)-Bunolol methoxime, PFB-TMS

InChI

InChI=1S/C28H35F5N2O4Si/c1-28(2,3)35(27(36)21-22(29)24(31)26(33)25(32)23(21)30)14-16(39-40(5,6)7)15-38-20-13-9-10-17-18(20)11-8-12-19(17)34-37-4/h9-10,13,16H,8,11-12,14-15H2,1-7H3/b34-19+

InChI Key

LZXPQHKVFXZXLX-ALQBTCKLSA-N

Formula

C28H35F5N2O4Si

SMILES

CON=C1CCCc2c(OCC(CN(C(=O)c3c(F)c(F)c(F)c(F)c3F)C(C)(C)C)O[Si](C)(C)C)cccc21

Molecular Weight¹

586.67

• 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	1.1097		Relay (1.0) Calculated Property
ΔfG°	-649.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1367.85	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	119.42	kJ/mol	Relay (1.0) Calculated Property
IE	7.97	eV	Relay (1.0) Calculated Property
log10WS	-7.10		Relay (1.0) Calculated Property
logPoct/wat	6.609		Crippen Calculated Property
Pc	74.33	kPa	Relay (1.0-beta) Calculated Property
Inp	[3051.00; 3051.00]
Inp	3051.00		NIST
Inp	3051.00		NIST
Tboil	740.73	K	Relay (1.0) Calculated Property
Tc	970.78	K	Relay (1.0) Calculated Property
Tfus	381.83	K	Relay (1.0) Calculated Property
Vc	1.535	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (-)-Bunolol methoxime, PFB-TMS.

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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