Chemical Properties of 3'-Acetylheliosupine

InChI

InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18?,22?/m0/s1

InChI Key

LHYJPODIMQKZHJ-IBTXQZQRSA-N

Formula

C22H33NO8

SMILES

CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)OC(C)=O)C(C)(C)O)C12

Molecular Weight¹

439.50

• 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.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	1.0465		Relay (1.0) Calculated Property
ΔfG°	-677.72	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1388.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	129.22	kJ/mol	Relay (1.0) Calculated Property
IE	8.05	eV	Relay (1.0) Calculated Property
log10WS	-1.40		Relay (1.0) Calculated Property
logPoct/wat	0.875		Crippen Calculated Property
McVol	334.560	ml/mol	McGowan Calculated Property
Pc	947.05	kPa	Relay (1.0-beta) Calculated Property
Inp	[2636.00; 2640.00]
Inp	2640.00		NIST
Inp	2636.00		NIST
Tboil	654.53	K	Relay (1.0) Calculated Property
Tc	933.46	K	Relay (1.0) Calculated Property
Tfus	388.44	K	Relay (1.0) Calculated Property
Vc	1.207	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3'-Acetylheliosupine.

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
• McGowan Method
• NIST Webbook

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