Chemical Properties of Isophthalic acid, isobutyl 2-isopropoxyphenyl ester

InChI

InChI=1S/C21H24O5/c1-14(2)13-24-20(22)16-8-7-9-17(12-16)21(23)26-19-11-6-5-10-18(19)25-15(3)4/h5-12,14-15H,13H2,1-4H3

InChI Key

XFSDQVDGYUQIHZ-UHFFFAOYSA-N

Formula

C21H24O5

SMILES

CC(C)COC(=O)c1cccc(C(=O)Oc2ccccc2OC(C)C)c1

Molecular Weight¹

356.41

• 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°	40.33	kJ/mol	Joback Calculated Property
log10WS	-4.93		Relay (1.0) Calculated Property
logPoct/wat	4.506		Crippen Calculated Property
McVol	279.980	ml/mol	McGowan Calculated Property
Inp	[2636.00; 2636.00]
Inp	2636.00		NIST
Inp	2636.00		NIST
Tboil	659.38	K	Relay (1.0) Calculated Property
Tfus	332.01	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	[389.01; 895.40]	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			1.75410e+01
Coefficient B			1.56108e+00
Coefficient C			-7.53120e-04
Coefficient D			6.99000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	389.01	J/mol×K	273.00	Calculated Property
Cp,gas	478.65	J/mol×K	353.78	Calculated Property
Cp,gas	559.43	J/mol×K	434.56	Calculated Property
Cp,gas	631.58	J/mol×K	515.33	Calculated Property
Cp,gas	695.30	J/mol×K	596.11	Calculated Property
Cp,gas	750.83	J/mol×K	676.89	Calculated Property
Cp,gas	798.39	J/mol×K	757.67	Calculated Property
Cp,gas	838.18	J/mol×K	838.44	Calculated Property
Cp,gas	870.45	J/mol×K	919.22	Calculated Property
Cp,gas	895.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004995; 0.0000395]	Pa×s	[481.20; 773.53]	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			-1.43129e+01
Coefficient B			3.22929e+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.			481.20
Temperature range, max.			773.53
η	0.0004995	Pa×s	481.20	Calculated Property
η	0.0003267	Pa×s	513.68	Calculated Property
η	0.0002248	Pa×s	546.16	Calculated Property
η	0.0001613	Pa×s	578.64	Calculated Property
η	0.0001199	Pa×s	611.13	Calculated Property
η	0.0000918	Pa×s	643.61	Calculated Property
η	0.0000722	Pa×s	676.09	Calculated Property
η	0.0000580	Pa×s	708.57	Calculated Property
η	0.0000475	Pa×s	741.05	Calculated Property
η	0.0000395	Pa×s	773.53	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isobutyl 2-isopropoxyphenyl 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

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.
These property values are available through the Cheméo API. A free account gives you an access key.