Chemical Properties of Terephthalic acid, isobutyl 2-methylpent-3-yl ester

InChI

InChI=1S/C18H26O4/c1-6-16(13(4)5)22-18(20)15-9-7-14(8-10-15)17(19)21-11-12(2)3/h7-10,12-13,16H,6,11H2,1-5H3

InChI Key

PEZKWXLHNSOVPS-UHFFFAOYSA-N

Formula

C18H26O4

SMILES

CCC(OC(=O)c1ccc(C(=O)OCC(C)C)cc1)C(C)C

Molecular Weight¹

306.40

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.20	kJ/mol	Joback Calculated Property
log10WS	-4.86		Relay (1.0) Calculated Property
logPoct/wat	4.091		Crippen Calculated Property
McVol	255.600	ml/mol	McGowan Calculated Property
Inp	[2091.00; 2091.00]
Inp	2091.00		NIST
Inp	2091.00		NIST
Tboil	619.60	K	Relay (1.0) Calculated Property
Tfus	295.54	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[364.35; 844.23]	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			1.26920e+01
Coefficient B			1.48360e+00
Coefficient C			-7.39960e-04
Coefficient D			8.79000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	364.35	J/mol×K	273.00	Calculated Property
Cp,gas	448.84	J/mol×K	353.78	Calculated Property
Cp,gas	524.88	J/mol×K	434.56	Calculated Property
Cp,gas	592.76	J/mol×K	515.33	Calculated Property
Cp,gas	652.76	J/mol×K	596.11	Calculated Property
Cp,gas	705.15	J/mol×K	676.89	Calculated Property
Cp,gas	750.22	J/mol×K	757.67	Calculated Property
Cp,gas	788.23	J/mol×K	838.44	Calculated Property
Cp,gas	819.48	J/mol×K	919.22	Calculated Property
Cp,gas	844.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023207; 0.0000716]	Pa×s	[371.22; 672.88]	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			-1.38251e+01
Coefficient B			2.88038e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			371.22
Temperature range, max.			672.88
η	0.0023207	Pa×s	371.22	Calculated Property
η	0.0012206	Pa×s	404.74	Calculated Property
η	0.0007082	Pa×s	438.25	Calculated Property
η	0.0004440	Pa×s	471.77	Calculated Property
η	0.0002961	Pa×s	505.29	Calculated Property
η	0.0002077	Pa×s	538.81	Calculated Property
η	0.0001519	Pa×s	572.32	Calculated Property
η	0.0001150	Pa×s	605.84	Calculated Property
η	0.0000896	Pa×s	639.36	Calculated Property
η	0.0000716	Pa×s	672.88	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 2-methylpent-3-yl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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