Chemical Properties of neral oxypeucedaninyl acetal (diastereomer a)

InChI

InChI=1S/C26H30O6/c1-16(2)7-6-8-17(3)13-24-31-22(26(4,5)32-24)15-29-25-18-9-10-23(27)30-21(18)14-20-19(25)11-12-28-20/h7,9-14,22,24H,6,8,15H2,1-5H3/b17-13-

InChI Key

BXLDUXXKMXZUSB-LGMDPLHJSA-N

Formula

C26H30O6

SMILES

CC(C)=CCCC(C)=CC1OC(COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1

Molecular Weight¹

438.51

• 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	0.8565		Relay (1.0) Calculated Property
ΔfG°	-208.72	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-765.10	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	146.66	kJ/mol	Relay (1.0) Calculated Property
IE	7.86	eV	Relay (1.0) Calculated Property
log10WS	-5.67		Relay (1.0) Calculated Property
logPoct/wat	6.131		Crippen Calculated Property
McVol	334.580	ml/mol	McGowan Calculated Property
Pc	641.24	kPa	Relay (1.0-beta) Calculated Property
Inp	[3377.00; 3377.00]
Inp	3377.00		NIST
Inp	3377.00		NIST
Tboil	773.94	K	Relay (1.0) Calculated Property
Tc	1021.46	K	Relay (1.0) Calculated Property
Tfus	372.01	K	Relay (1.0) Calculated Property
Vc	1.249	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to neral oxypeucedaninyl acetal (diastereomer a).

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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