Chemical Properties of cannabidiolic acid, TMS

InChI

InChI=1S/C31H54O4Si3/c1-14-15-16-17-24-21-27(33-36(5,6)7)29(26-20-23(4)18-19-25(26)22(2)3)30(34-37(8,9)10)28(24)31(32)35-38(11,12)13/h20-21,25-26H,2,14-19H2,1,3-13H3/t25-,26+/m1/s1

InChI Key

NLUDHDUQAJYEEH-FTJBHMTQSA-N

Formula

C31H54O4Si3

SMILES

C=C(C)C1CCC(C)=CC1c1c(O[Si](C)(C)C)cc(CCCCC)c(C(=O)O[Si](C)(C)C)c1O[Si](C)(C)C

Molecular Weight¹

575.01

• 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.
• 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	1.0092		Relay (1.0) Calculated Property
ΔfG°	-118.83	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1086.21	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	105.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	-7.39		Relay (1.0) Calculated Property
logPoct/wat	9.854		Crippen Calculated Property
Inp	[2532.00; 2532.00]
Inp	2532.00		NIST
Inp	2532.00		NIST
Tboil	718.83	K	Relay (1.0) Calculated Property
Tc	926.93	K	Relay (1.0) Calculated Property
Tfus	328.26	K	Relay (1.0) Calculated Property
Vc	1.840	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to cannabidiolic acid, 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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