Chemical Properties of Heliotrine (7S)

InChI

InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m0/s1

InChI Key

LMFKRLGHEKVMNT-ZGMNHVEMSA-N

Formula

C16H27NO5

SMILES

COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C

Molecular Weight¹

313.39

• 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	0.8243		Relay (... Calculated Property
ΔfG°	-390.82	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-818.47	kJ/mol	Relay (... Calculated Property
ΔvapH°	111.70	kJ/mol	Relay (... Calculated Property
IE	8.07	eV	Relay (... Calculated Property
log10WS	-0.74		Relay (... Calculated Property
logPoct/wat	0.327		Crippen Calculated Property
McVol	245.310	ml/mol	McGowan Calculated Property
Pc	1474.34	kPa	Relay (... Calculated Property ⚠️
Inp	[2100.00; 2114.00]
Inp	2100.00		NIST
Inp	2114.00		NIST
Tboil	607.39	K	Relay (... Calculated Property
Tc	859.90	K	Relay (... Calculated Property
Tfus	414.05	K	Relay (... Calculated Property
Vc	0.882	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Heliotrine (7S).

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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