Chemical Properties of 4'-Dihydroconsabatine

InChI

InChI=1S/C20H31NO4/c1-13(2)4-5-14-12-20(24,9-8-18(14)22)19(23)25-17-10-15-6-7-16(11-17)21(15)3/h4,12,15-18,22,24H,5-11H2,1-3H3/t15-,16+,17-,18?,20?

InChI Key

WTJGJRJHDRYDGX-BVQKRNHHSA-N

Formula

C20H31NO4

SMILES

CC(C)=CCC1=CC(O)(C(=O)OC2CC3CCC(C2)N3C)CCC1O

Molecular Weight¹

349.46

• 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	0.7878		Relay (1.0) Calculated Property
ΔfG°	-197.65	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-749.59	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	126.16	kJ/mol	Relay (1.0) Calculated Property
IE	7.71	eV	Relay (1.0) Calculated Property
log10WS	-2.09		Relay (1.0) Calculated Property
logPoct/wat	2.323		Crippen Calculated Property
McVol	280.640	ml/mol	McGowan Calculated Property
Pc	1053.69	kPa	Relay (1.0-beta) Calculated Property
Inp	[2540.00; 2540.00]
Inp	2540.00		NIST
Inp	2540.00		NIST
Tboil	665.33	K	Relay (1.0) Calculated Property
Tc	947.19	K	Relay (1.0) Calculated Property
Tfus	425.42	K	Relay (1.0) Calculated Property
Vc	1.016	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4'-Dihydroconsabatine.

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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