Chemical Properties of Isophthalic acid, heptyl 3-methylbut-2-en-1-yl ester

InChI

InChI=1S/C20H28O4/c1-4-5-6-7-8-13-23-19(21)17-10-9-11-18(15-17)20(22)24-14-12-16(2)3/h9-12,15H,4-8,13-14H2,1-3H3

InChI Key

OIRUZSBCEFAKEE-UHFFFAOYSA-N

Formula

C20H28O4

SMILES

CCCCCCCOC(=O)c1cccc(C(=O)OCC=C(C)C)c1

Molecular Weight¹

332.43

• 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	0.9207		Relay (1.0) Calculated Property
ΔfG°	-175.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-753.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.67	kJ/mol	Joback Calculated Property
ΔvapH°	92.12	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-6.01		Relay (1.0) Calculated Property
logPoct/wat	4.937		Crippen Calculated Property
McVol	279.480	ml/mol	McGowan Calculated Property
Pc	1399.59	kPa	Joback Calculated Property
Inp	[2552.00; 2552.00]
Inp	2552.00		NIST
Inp	2552.00		NIST
Tboil	639.15	K	Relay (1.0) Calculated Property
Tc	836.68	K	Relay (1.0) Calculated Property
Tfus	289.25	K	Relay (1.0) Calculated Property
Vc	1.027	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[850.90; 930.07]	J/mol×K	[845.28; 1051.09]
Cp,gas	850.90	J/mol×K	845.28	Joback Calculated Property
Cp,gas	866.69	J/mol×K	879.58	Joback Calculated Property
Cp,gas	881.40	J/mol×K	913.88	Joback Calculated Property
Cp,gas	895.05	J/mol×K	948.18	Joback Calculated Property
Cp,gas	907.69	J/mol×K	982.49	Joback Calculated Property
Cp,gas	919.35	J/mol×K	1016.79	Joback Calculated Property
Cp,gas	930.07	J/mol×K	1051.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, heptyl 3-methylbut-2-en-1-yl ester.

Sources

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

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