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_fusH° : Enthalpy of fusion 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	0.8421		Relay (1.0) Calculated Property
ΔfusH°	38.65	kJ/mol	Joback 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	1519.94	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	821.62	K	Relay (1.0) Calculated Property
Tfus	282.69	K	Relay (1.0) Calculated Property
Vc	0.913	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[355.33; 814.37]	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			1.33740e+01
Coefficient B			1.45166e+00
Coefficient C			-7.58760e-04
Coefficient D			1.08100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	355.33	J/mol×K	273.00	Calculated Property
Cp,gas	436.76	J/mol×K	353.78	Calculated Property
Cp,gas	509.79	J/mol×K	434.56	Calculated Property
Cp,gas	574.75	J/mol×K	515.33	Calculated Property
Cp,gas	632.00	J/mol×K	596.11	Calculated Property
Cp,gas	681.86	J/mol×K	676.89	Calculated Property
Cp,gas	724.69	J/mol×K	757.67	Calculated Property
Cp,gas	760.83	J/mol×K	838.44	Calculated Property
Cp,gas	790.61	J/mol×K	919.22	Calculated Property
Cp,gas	814.37	J/mol×K	1000.00	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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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