Chemical Properties of Isophthalic acid, di(2-methylprop-2-en-1-yl) ester

InChI

InChI=1S/C16H18O4/c1-11(2)9-19-15(17)13-6-5-7-14(8-13)16(18)20-10-12(3)4/h5-8H,1,3,9-10H2,2,4H3

InChI Key

WUXYABHDDLIPKK-UHFFFAOYSA-N

Formula

C16H18O4

SMILES

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

Molecular Weight¹

274.32

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7573		Relay (1.0) Calculated Property
ΔfH°gas	-576.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.41	kJ/mol	Joback Calculated Property
ΔvapH°	78.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-4.34		Relay (1.0) Calculated Property
logPoct/wat	3.152		Crippen Calculated Property
McVol	218.820	ml/mol	McGowan Calculated Property
Pc	1835.69	kPa	Joback Calculated Property
Inp	[2056.00; 2056.00]
Inp	2056.00		NIST
Inp	2056.00		NIST
Tboil	616.97	K	Relay (1.0) Calculated Property
Tc	800.91	K	Relay (1.0) Calculated Property
Tfus	315.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[303.56; 681.87]	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			1.41920e+01
Coefficient B			1.23564e+00
Coefficient C			-6.71960e-04
Coefficient D			1.04000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	303.56	J/mol×K	273.00	Calculated Property
Cp,gas	371.84	J/mol×K	353.78	Calculated Property
Cp,gas	432.79	J/mol×K	434.56	Calculated Property
Cp,gas	486.74	J/mol×K	515.33	Calculated Property
Cp,gas	534.02	J/mol×K	596.11	Calculated Property
Cp,gas	574.96	J/mol×K	676.89	Calculated Property
Cp,gas	609.89	J/mol×K	757.67	Calculated Property
Cp,gas	639.13	J/mol×K	838.44	Calculated Property
Cp,gas	663.01	J/mol×K	919.22	Calculated Property
Cp,gas	681.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, di(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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