Chemical Properties of 12-«beta»-Hydroxy-GA12, methyl ester, TMS

InChI

InChI=1S/C25H40O5Si/c1-15-13-25-14-16(15)17(30-31(6,7)8)12-18(25)23(2)10-9-11-24(3,22(27)29-5)20(23)19(25)21(26)28-4/h16-20H,1,9-14H2,2-8H3/t16?,17-,18+,19-,20?,23+,24-,25+/m0/s1

InChI Key

FQADVUVPWOUFKJ-OWUIZJQJSA-N

Formula

C25H40O5Si

SMILES

C=C1CC23CC1C(O[Si](C)(C)C)CC2C1(C)CCCC(C)(C(=O)OC)C1C3C(=O)OC

Molecular Weight¹

448.67

• 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	0.6387		Relay (... Calculated Property
ΔfG°	-236.92	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1053.89	kJ/mol	Relay (... Calculated Property
ΔvapH°	113.79	kJ/mol	Relay (... Calculated Property
IE	8.97	eV	Relay (... Calculated Property
log10WS	-4.26		Relay (... Calculated Property
logPoct/wat	4.967		Crippen Calculated Property
Pc	495.74	kPa	Relay (... Calculated Property ⚠️
Inp	[2553.00; 2553.00]
Inp	2553.00		NIST
Inp	2553.00		NIST
Tboil	659.32	K	Relay (... Calculated Property
Tc	940.00	K	Relay (... Calculated Property
Tfus	362.75	K	Relay (... Calculated Property
Vc	1.310	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 12-«beta»-Hydroxy-GA12, methyl ester, 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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