Chemical Properties of 8'-HOCH2-ABA, Me-TMS

InChI

InChI=1S/C22H38O5Si2/c1-17(13-20(24)25-4)11-12-22(27-29(8,9)10)18(2)14-19(23)15-21(22,3)16-26-28(5,6)7/h11-14H,15-16H2,1-10H3/b12-11+,17-13-/t21-,22-/m0/s1

InChI Key

VXZSFPICJXXBKL-FZABIRJSSA-N

Formula

C22H38O5Si2

SMILES

COC(=O)C=C(C)C=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)CO[Si](C)(C)C

Molecular Weight¹

438.71

Other Names

• 8'-Hydroxymethyl-ABA, Me-TMS

• 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	0.6887		Relay (... Calculated Property
ΔfG°	-317.54	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1103.54	kJ/mol	Relay (... Calculated Property
ΔvapH°	86.94	kJ/mol	Relay (... Calculated Property
IE	8.32	eV	Relay (... Calculated Property
log10WS	-3.60		Relay (... Calculated Property
logPoct/wat	5.029		Crippen Calculated Property
Pc	597.73	kPa	Relay (... Calculated Property ⚠️
Inp	[2270.00; 2272.00]
Inp	2272.00		NIST
Inp	2270.00		NIST
Inp	2272.00		NIST
Inp	2270.00		NIST
Tboil	626.62	K	Relay (... Calculated Property
Tc	828.61	K	Relay (... Calculated Property
Tfus	337.95	K	Relay (... Calculated Property
Vc	1.305	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 8'-HOCH2-ABA, Me-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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