Chemical Properties of 9-Hydroxyheptanoylretronecine

InChI

InChI=1S/C15H25NO3/c1-2-3-4-5-6-14(18)19-11-12-7-9-16-10-8-13(17)15(12)16/h7,13,15,17H,2-6,8-11H2,1H3/t13-,15?/m0/s1

InChI Key

HUVCHNUWYBYZJU-CFMCSPIPSA-N

Formula

C15H25NO3

SMILES

CCCCCCC(=O)OCC1=CCN2CCC(O)C12

Molecular Weight¹

267.36

• 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	0.7629		Relay (1.0) Calculated Property
ΔfG°	-164.41	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-551.39	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	104.60	kJ/mol	Relay (1.0) Calculated Property
IE	8.08	eV	Relay (1.0) Calculated Property
log10WS	-1.93		Relay (1.0) Calculated Property
logPoct/wat	1.875		Crippen Calculated Property
McVol	219.480	ml/mol	McGowan Calculated Property
Pc	1598.69	kPa	Relay (1.0-beta) Calculated Property
Inp	[2039.00; 2039.00]
Inp	2039.00		NIST
Inp	2039.00		NIST
Tboil	601.51	K	Relay (1.0) Calculated Property
Tc	818.50	K	Relay (1.0) Calculated Property
Tfus	385.09	K	Relay (1.0) Calculated Property
Vc	0.807	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 9-Hydroxyheptanoylretronecine.

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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