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

InChI

InChI=1S/C21H30O4/c1-4-5-6-7-8-9-10-14-24-20(22)18-12-11-13-19(15-18)21(23)25-16-17(2)3/h11-13,15H,2,4-10,14,16H2,1,3H3

InChI Key

XEMFCKQLDTURHE-UHFFFAOYSA-N

Formula

C21H30O4

SMILES

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

Molecular Weight¹

346.46

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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	1.0031		Relay (1.0) Calculated Property
ΔfH°gas	-762.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.95	kJ/mol	Joback Calculated Property
ΔvapH°	96.15	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.22		Relay (1.0) Calculated Property
logPoct/wat	5.327		Crippen Calculated Property
McVol	293.570	ml/mol	McGowan Calculated Property
Pc	1221.70	kPa	Joback Calculated Property
Inp	[2607.00; 2607.00]
Inp	2607.00		NIST
Inp	2607.00		NIST
Tboil	657.88	K	Relay (1.0) Calculated Property
Tc	847.44	K	Relay (1.0) Calculated Property
Tfus	283.16	K	Relay (1.0) Calculated Property
Vc	1.092	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[419.28; 968.61]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.23290e+01
Coefficient B			1.73074e+00
Coefficient C			-9.18760e-04
Coefficient D			1.44300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	419.28	J/mol×K	273.00	Calculated Property
Cp,gas	516.02	J/mol×K	353.78	Calculated Property
Cp,gas	602.78	J/mol×K	434.56	Calculated Property
Cp,gas	679.99	J/mol×K	515.33	Calculated Property
Cp,gas	748.13	J/mol×K	596.11	Calculated Property
Cp,gas	807.64	J/mol×K	676.89	Calculated Property
Cp,gas	858.99	J/mol×K	757.67	Calculated Property
Cp,gas	902.63	J/mol×K	838.44	Calculated Property
Cp,gas	939.02	J/mol×K	919.22	Calculated Property
Cp,gas	968.61	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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