Chemical Properties of Phthalic acid, heptyl 3-iodobenzyl ester

InChI

InChI=1S/C22H25IO4/c1-2-3-4-5-8-14-26-21(24)19-12-6-7-13-20(19)22(25)27-16-17-10-9-11-18(23)15-17/h6-7,9-13,15H,2-5,8,14,16H2,1H3

InChI Key

PRWRROMSUZTFMJ-UHFFFAOYSA-N

Formula

C22H25IO4

SMILES

CCCCCCCOC(=O)c1ccccc1C(=O)OCc1cccc(I)c1

Molecular Weight¹

480.34

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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

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	[412.53; 936.59]	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			6.18700e+00
Coefficient B			1.74642e+00
Coefficient C			-9.93520e-04
Coefficient D			1.77500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	412.53	J/mol×K	273.00	Calculated Property
Cp,gas	507.54	J/mol×K	353.78	Calculated Property
Cp,gas	592.05	J/mol×K	434.56	Calculated Property
Cp,gas	666.62	J/mol×K	515.33	Calculated Property
Cp,gas	731.80	J/mol×K	596.11	Calculated Property
Cp,gas	788.16	J/mol×K	676.89	Calculated Property
Cp,gas	836.26	J/mol×K	757.67	Calculated Property
Cp,gas	876.65	J/mol×K	838.44	Calculated Property
Cp,gas	909.91	J/mol×K	919.22	Calculated Property
Cp,gas	936.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003261; 0.0000386]	Pa×s	[558.30; 848.95]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.42635e+01
Coefficient B			3.48114e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			558.30
Temperature range, max.			848.95
η	0.0003261	Pa×s	558.30	Calculated Property
η	0.0002319	Pa×s	590.59	Calculated Property
η	0.0001708	Pa×s	622.89	Calculated Property
η	0.0001297	Pa×s	655.18	Calculated Property
η	0.0001011	Pa×s	687.48	Calculated Property
η	0.0000805	Pa×s	719.77	Calculated Property
η	0.0000654	Pa×s	752.07	Calculated Property
η	0.0000541	Pa×s	784.36	Calculated Property
η	0.0000454	Pa×s	816.66	Calculated Property
η	0.0000386	Pa×s	848.95	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, heptyl 3-iodobenzyl ester.

Sources

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

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