Chemical Properties of GA122 (1,2-didehydro GA69), MeTMS

InChI

InChI=1S/C23H32O5Si/c1-13-11-22-12-14(13)15(28-29(4,5)6)10-16(22)23-9-7-8-21(2,20(25)27-23)18(23)17(22)19(24)26-3/h7,9,14-18H,1,8,10-12H2,2-6H3/t14?,15-,16-,17-,18-,21-,22+,23-/m0/s1

InChI Key

GGKPYEWCDNJRKB-XXMNCVSDSA-N

Formula

C23H32O5Si

SMILES

C=C1CC23CC1C(O[Si](C)(C)C)CC2C12C=CCC(C)(C(=O)O1)C2C3C(=O)OC

Molecular Weight¹

416.58

• 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	0.5678		Relay (... Calculated Property
ΔfG°	-247.38	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-905.02	kJ/mol	Relay (... Calculated Property
ΔvapH°	107.32	kJ/mol	Relay (... Calculated Property
IE	8.88	eV	Relay (... Calculated Property
log10WS	-3.62		Relay (... Calculated Property
logPoct/wat	3.860		Crippen Calculated Property
Pc	618.28	kPa	Relay (... Calculated Property ⚠️
Inp	[2524.00; 2524.00]
Inp	2524.00		NIST
Inp	2524.00		NIST
Tboil	654.97	K	Relay (... Calculated Property
Tc	939.60	K	Relay (... Calculated Property
Tfus	379.19	K	Relay (... Calculated Property
Vc	1.183	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to GA122 (1,2-didehydro GA69), MeTMS.

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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