Chemical Properties of Phthalic acid, heptyl 3,4,5-trichlorophenyl ester

InChI

InChI=1S/C21H21Cl3O4/c1-2-3-4-5-8-11-27-20(25)15-9-6-7-10-16(15)21(26)28-14-12-17(22)19(24)18(23)13-14/h6-7,9-10,12-13H,2-5,8,11H2,1H3

InChI Key

HSMTUXKLZNTIFQ-UHFFFAOYSA-N

Formula

C21H21Cl3O4

SMILES

CCCCCCCOC(=O)c1ccccc1C(=O)Oc1cc(Cl)c(Cl)c(Cl)c1

Molecular Weight¹

443.75

• 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	[419.55; 894.56]	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			6.26760e+01
Coefficient B			1.51382e+00
Coefficient C			-7.84840e-04
Coefficient D			1.02900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	419.55	J/mol×K	273.00	Calculated Property
Cp,gas	504.56	J/mol×K	353.78	Calculated Property
Cp,gas	580.75	J/mol×K	434.56	Calculated Property
Cp,gas	648.45	J/mol×K	515.33	Calculated Property
Cp,gas	707.99	J/mol×K	596.11	Calculated Property
Cp,gas	759.68	J/mol×K	676.89	Calculated Property
Cp,gas	803.86	J/mol×K	757.67	Calculated Property
Cp,gas	840.85	J/mol×K	838.44	Calculated Property
Cp,gas	870.97	J/mol×K	919.22	Calculated Property
Cp,gas	894.56	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002180; 0.0000417]	Pa×s	[603.77; 850.52]	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			-1.41337e+01
Coefficient B			3.44300e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			603.77
Temperature range, max.			850.52
η	0.0002180	Pa×s	603.77	Calculated Property
η	0.0001701	Pa×s	631.19	Calculated Property
η	0.0001356	Pa×s	658.60	Calculated Property
η	0.0001100	Pa×s	686.02	Calculated Property
η	0.0000907	Pa×s	713.44	Calculated Property
η	0.0000759	Pa×s	740.85	Calculated Property
η	0.0000643	Pa×s	768.27	Calculated Property
η	0.0000551	Pa×s	795.69	Calculated Property
η	0.0000477	Pa×s	823.10	Calculated Property
η	0.0000417	Pa×s	850.52	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, heptyl 3,4,5-trichlorophenyl ester.

Sources

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

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