Chemical Properties of (E)-3,7-Dimethylocta-2,6-dien-1-yl icosanoate (CAS 467252-74-0)

InChI

InChI=1S/C30H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30(31)32-27-26-29(4)24-22-23-28(2)3/h23,26H,5-22,24-25,27H2,1-4H3/b29-26+

InChI Key

BEDGRFXPXOLZFD-PBBVDAKRSA-N

Formula

C30H56O2

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)CCC=C(C)C

Molecular Weight¹

448.76

CAS

467252-74-0

• 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	1.1455		Relay (1.0) Calculated Property
ΔfG°	111.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-839.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	74.03	kJ/mol	Joback Calculated Property
ΔvapH°	131.94	kJ/mol	Relay (1.0) Calculated Property
IE	8.65	eV	Relay (1.0) Calculated Property
log10WS	-9.35		Relay (1.0) Calculated Property
logPoct/wat	10.264		Crippen Calculated Property
McVol	432.400	ml/mol	McGowan Calculated Property
Pc	644.83	kPa	Joback Calculated Property
Inp	[3156.50; 3156.50]
Inp	3156.50		NIST
Inp	3156.50		NIST
Tboil	664.39	K	Relay (1.0) Calculated Property
Tc	849.63	K	Relay (1.0) Calculated Property
Tfus	288.26	K	Relay (1.0) Calculated Property
Vc	1.624	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1493.25; 1622.00]	J/mol×K	[970.17; 1195.95]
Cp,gas	1493.25	J/mol×K	970.17	Joback Calculated Property
Cp,gas	1517.85	J/mol×K	1007.80	Joback Calculated Property
Cp,gas	1541.03	J/mol×K	1045.43	Joback Calculated Property
Cp,gas	1562.91	J/mol×K	1083.06	Joback Calculated Property
Cp,gas	1583.62	J/mol×K	1120.69	Joback Calculated Property
Cp,gas	1603.27	J/mol×K	1158.32	Joback Calculated Property
Cp,gas	1622.00	J/mol×K	1195.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-3,7-Dimethylocta-2,6-dien-1-yl icosanoate.

Sources

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

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