Chemical Properties of 2-(4-Allyl-2,6-dimethoxy-phenoxy)-1-benzo[1,3]dioxol-5-yl-propan-1-ol, TMS

InChI

InChI=1S/C24H32O7Si/c1-8-9-17-12-21(25-3)23(22(13-17)26-4)29-16(2)24(31-32(5,6)7)30-18-10-11-19-20(14-18)28-15-27-19/h8,10-14,16,24H,1,9,15H2,2-7H3

InChI Key

QTAQACPASHCDRX-UHFFFAOYSA-N

Formula

C24H32O7Si

SMILES

C=CCc1cc(OC)c(OC(C)C(Oc2ccc3c(c2)OCO3)O[Si](C)(C)C)c(OC)c1

Molecular Weight¹

460.59

• 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	0.9588		Relay (... Calculated Property
ΔfG°	-381.39	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1014.66	kJ/mol	Relay (... Calculated Property
ΔvapH°	111.59	kJ/mol	Relay (... Calculated Property
IE	7.66	eV	Relay (... Calculated Property
log10WS	-4.67		Relay (... Calculated Property
logPoct/wat	5.185		Crippen Calculated Property
Pc	438.54	kPa	Relay (... Calculated Property ⚠️
Inp	[2630.00; 2630.00]
Inp	2630.00		NIST
Inp	2630.00		NIST
Tboil	731.19	K	Relay (... Calculated Property
Tc	949.72	K	Relay (... Calculated Property
Tfus	365.74	K	Relay (... Calculated Property
Vc	1.314	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2-(4-Allyl-2,6-dimethoxy-phenoxy)-1-benzo[1,3]dioxol-5-yl-propan-1-ol, 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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