Chemical Properties of Isophthalic acid, isohexyl 2-methylprop-2-en-1-yl ester

InChI

InChI=1S/C18H24O4/c1-13(2)7-6-10-21-17(19)15-8-5-9-16(11-15)18(20)22-12-14(3)4/h5,8-9,11,13H,3,6-7,10,12H2,1-2,4H3

InChI Key

ZTJXRPJDSMTFSF-UHFFFAOYSA-N

Formula

C18H24O4

SMILES

C=C(C)COC(=O)c1cccc(C(=O)OCCCC(C)C)c1

Molecular Weight¹

304.38

• 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	0.8421		Relay (1.0) Calculated Property
ΔfG°	-187.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-714.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.49	kJ/mol	Joback Calculated Property
ΔvapH°	82.19	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-5.04		Relay (1.0) Calculated Property
logPoct/wat	4.012		Crippen Calculated Property
McVol	251.300	ml/mol	McGowan Calculated Property
Pc	1621.98	kPa	Joback Calculated Property
Inp	[2239.00; 2239.00]
Inp	2239.00		NIST
Inp	2239.00		NIST
Tboil	632.93	K	Relay (1.0) Calculated Property
Tc	818.59	K	Relay (1.0) Calculated Property
Tfus	288.86	K	Relay (1.0) Calculated Property
Vc	0.910	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[735.24; 812.68]	J/mol×K	[791.60; 998.20]
Cp,gas	735.24	J/mol×K	791.60	Joback Calculated Property
Cp,gas	750.76	J/mol×K	826.03	Joback Calculated Property
Cp,gas	765.21	J/mol×K	860.47	Joback Calculated Property
Cp,gas	778.60	J/mol×K	894.90	Joback Calculated Property
Cp,gas	790.96	J/mol×K	929.33	Joback Calculated Property
Cp,gas	802.31	J/mol×K	963.77	Joback Calculated Property
Cp,gas	812.68	J/mol×K	998.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isohexyl 2-methylprop-2-en-1-yl ester.

Sources

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

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