Chemical Properties of cannabidiolic acid, n-butyl-boronate

InChI

InChI=1S/C26H37BO4/c1-6-8-10-11-19-16-22(28)24(21-15-18(5)12-13-20(21)17(3)4)25-23(19)26(29)31-27(30-25)14-9-7-2/h15-16,20-21,28H,3,6-14H2,1-2,4-5H3/t20-,21+/m1/s1

InChI Key

JZUPEMPWBYMHST-RTWAWAEBSA-N

Formula

C26H37BO4

SMILES

C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c2c1OB(CCCC)OC2=O

Molecular Weight¹

424.38

• 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	1.0185		Relay (1.0) Calculated Property
ΔfG°	-229.09	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-795.15	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	130.86	kJ/mol	Relay (1.0) Calculated Property
IE	8.00	eV	Relay (1.0) Calculated Property
log10WS	-6.84		Relay (1.0) Calculated Property
logPoct/wat	6.978		Crippen Calculated Property
Pc	992.07	kPa	Relay (1.0-beta) Calculated Property
Inp	[2833.00; 2833.00]
Inp	2833.00		NIST
Inp	2833.00		NIST
Tboil	727.37	K	Relay (1.0) Calculated Property
Tc	983.00	K	Relay (1.0) Calculated Property
Tfus	386.07	K	Relay (1.0) Calculated Property
Vc	1.258	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to cannabidiolic acid, n-butyl-boronate.

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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