Chemical Properties of Prostaglandine F2A, cyclohexaneboronate

InChI

InChI=1S/C26H43BO5/c1-2-3-7-14-21(28)17-18-23-22(15-10-4-5-11-16-26(29)30)24-19-25(23)32-27(31-24)20-12-8-6-9-13-20/h4,10,17-18,20-25,28H,2-3,5-9,11-16,19H2,1H3,(H,29,30)/b10-4-,18-17+/t21-,22+,23+,24-,25+/m1/s1

InChI Key

HHVLBYMAICCFKS-HGRSCLMDSA-N

Formula

C26H43BO5

SMILES

CCCCCC(O)C=CC1C2CC(OB(C3CCCCC3)O2)C1CC=CCCCC(=O)O

Molecular Weight¹

446.43

• 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	1.1044		Relay (1.0) Calculated Property
ΔfG°	-279.06	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1209.22	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	165.41	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-4.71		Relay (1.0) Calculated Property
logPoct/wat	5.928		Crippen Calculated Property
Pc	406.78	kPa	Relay (1.0-beta) Calculated Property
Inp	[3125.00; 3125.00]
Inp	3125.00		NIST
Inp	3125.00		NIST
Tboil	738.97	K	Relay (1.0) Calculated Property
Tc	1004.71	K	Relay (1.0) Calculated Property
Tfus	447.91	K	Relay (1.0) Calculated Property
Vc	1.326	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Prostaglandine F2A, cyclohexaneboronate.

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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