Chemical Properties of Isophthalic acid, isobutyl tridec-2-ynyl ester

InChI

InChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-28-24(26)22-16-15-17-23(19-22)25(27)29-20-21(2)3/h15-17,19,21H,4-12,18,20H2,1-3H3

InChI Key

HIAUMVMETFPUSA-UHFFFAOYSA-N

Formula

C25H36O4

SMILES

CCCCCCCCCCC#CCOC(=O)c1cccc(C(=O)OCC(C)C)c1

Molecular Weight¹

400.55

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	62.49	kJ/mol	Joback Calculated Property
log10WS	-7.33		Relay (1.0) Calculated Property
logPoct/wat	6.190		Crippen Calculated Property
McVol	345.630	ml/mol	McGowan Calculated Property
Pc	1024.66	kPa	Joback Calculated Property
Inp	[3026.00; 3026.00]
Inp	3026.00		NIST
Inp	3026.00		NIST
Tboil	666.99	K	Relay (1.0) Calculated Property
Tfus	293.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[496.58; 1143.17]	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			2.72510e+01
Coefficient B			1.98696e+00
Coefficient C			-1.02222e-03
Coefficient D			1.51180e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	496.58	J/mol×K	273.00	Calculated Property
Cp,gas	608.95	J/mol×K	353.78	Calculated Property
Cp,gas	710.07	J/mol×K	434.56	Calculated Property
Cp,gas	800.42	J/mol×K	515.33	Calculated Property
Cp,gas	880.48	J/mol×K	596.11	Calculated Property
Cp,gas	950.73	J/mol×K	676.89	Calculated Property
Cp,gas	1011.65	J/mol×K	757.67	Calculated Property
Cp,gas	1063.71	J/mol×K	838.44	Calculated Property
Cp,gas	1107.39	J/mol×K	919.22	Calculated Property
Cp,gas	1143.17	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isobutyl tridec-2-ynyl 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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