Chemical Properties of Shikimic acid (4TMS)

InChI

InChI=1S/C19H42O5Si4/c1-25(2,3)21-16-13-15(19(20)24-28(10,11)12)14-17(22-26(4,5)6)18(16)23-27(7,8)9/h13,16-18H,14H2,1-12H3

InChI Key

LMFAUEGOCMAFIW-UHFFFAOYSA-N

Formula

C19H42O5Si4

SMILES

C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1

Molecular Weight¹

462.88

• 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	0.6803		Relay (1.0) Calculated Property
ΔfG°	-393.27	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1341.68	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	76.82	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	Relay (1.0) Calculated Property
log10WS	-3.54		Relay (1.0) Calculated Property
logPoct/wat	5.355		Crippen Calculated Property
Pc	206.46	kPa	Relay (1.0-beta) Calculated Property
Inp	[1794.80; 1794.80]
Inp	1794.80		NIST
Inp	1794.80		NIST
Tboil	588.28	K	Relay (1.0) Calculated Property
Tc	775.70	K	Relay (1.0) Calculated Property
Tfus	302.83	K	Relay (1.0) Calculated Property
Vc	1.499	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Shikimic acid (4TMS).

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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