Chemical Properties of (E)-4-(2-(2-(2,6-Dimethylhepta-1,5-dien-1-yl)-6-pentyl-1,3-dioxan-4-yl)ethyl)-2-methoxyphenol (CAS 863913-68-2)

InChI

InChI=1S/C27H42O4/c1-6-7-8-12-23-19-24(15-13-22-14-16-25(28)26(18-22)29-5)31-27(30-23)17-21(4)11-9-10-20(2)3/h10,14,16-18,23-24,27-28H,6-9,11-13,15,19H2,1-5H3/b21-17+

InChI Key

MJGVDELZBZAFOX-HEHNFIMWSA-N

Formula

C27H42O4

SMILES

CCCCCC1CC(CCc2ccc(O)c(OC)c2)OC(C=C(C)CCC=C(C)C)O1

Molecular Weight¹

430.62

CAS

863913-68-2

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.9684		Relay (... Calculated Property
ΔfG°	-0.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-759.15	kJ/mol	Relay (... Calculated Property
ΔfusH°	74.03	kJ/mol	Joback Calculated Property
ΔvapH°	128.80	kJ/mol	Relay (... Calculated Property
IE	7.59	eV	Relay (... Calculated Property
log10WS	-5.80		Relay (... Calculated Property
logPoct/wat	7.107		Crippen Calculated Property
McVol	371.550	ml/mol	McGowan Calculated Property
Pc	1022.69	kPa	Joback Calculated Property
Inp	[3105.90; 3105.90]
Inp	3105.90		NIST
Inp	3105.90		NIST
Tboil	699.25	K	Relay (... Calculated Property
Tc	935.38	K	Relay (... Calculated Property
Tfus	361.47	K	Relay (... Calculated Property
Vc	1.323	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1320.52; 1430.59]	J/mol×K	[1024.05; 1255.84]
Cp,gas	1320.52	J/mol×K	1024.05	Joback Calculated Property
Cp,gas	1340.76	J/mol×K	1062.68	Joback Calculated Property
Cp,gas	1360.05	J/mol×K	1101.31	Joback Calculated Property
Cp,gas	1378.54	J/mol×K	1139.95	Joback Calculated Property
Cp,gas	1396.35	J/mol×K	1178.58	Joback Calculated Property
Cp,gas	1413.66	J/mol×K	1217.21	Joback Calculated Property
Cp,gas	1430.59	J/mol×K	1255.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-4-(2-(2-(2,6-Dimethylhepta-1,5-dien-1-yl)-6-pentyl-1,3-dioxan-4-yl)ethyl)-2-methoxyphenol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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