Chemical Properties of Floricaline (otonecine-diacetyljacoline)

InChI

InChI=1S/C23H33NO10/c1-13-11-23(30,14(2)32-15(3)25)21(29)33-18-8-10-24(6)9-7-17(19(18)27)12-31-20(28)22(13,5)34-16(4)26/h7,13-14,18,30H,8-12H2,1-6H3/b17-7-/t13-,14?,18-,22-,23+/m1/s1

InChI Key

IVVHMCWHYZBIAK-QHAHYZBVSA-N

Formula

C23H33NO10

SMILES

CC(=O)OC(C)C1(O)CC(C)C(C)(OC(C)=O)C(=O)OCC2=CCN(C)CCC(OC1=O)C2=O

Molecular Weight¹

483.51

• 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	0.9173		Relay (1.0) Calculated Property
ΔfG°	-947.38	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1749.48	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	132.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
log10WS	-1.15		Relay (1.0) Calculated Property
logPoct/wat	0.317		Crippen Calculated Property
McVol	356.090	ml/mol	McGowan Calculated Property
Pc	868.90	kPa	Relay (1.0-beta) Calculated Property
Inp	[2846.00; 2852.00]
Inp	2846.00		NIST
Inp	2852.00		NIST
Tboil	710.75	K	Relay (1.0) Calculated Property
Tc	1000.16	K	Relay (1.0) Calculated Property
Tfus	428.23	K	Relay (1.0) Calculated Property
Vc	1.219	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Floricaline (otonecine-diacetyljacoline).

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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