Chemical Properties of Isophthalic acid, isobutyl undec-2-en-1-yl ester

InChI

InChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-16-26-22(24)20-14-13-15-21(17-20)23(25)27-18-19(2)3/h11-15,17,19H,4-10,16,18H2,1-3H3/b12-11+

InChI Key

MUNZIXKMPXSOOV-VAWYXSNFSA-N

Formula

C23H34O4

SMILES

CCCCCCCCC=CCOC(=O)c1cccc(C(=O)OCC(C)C)c1

Molecular Weight¹

374.51

• 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).
• 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°	54.39	kJ/mol	Joback Calculated Property
log10WS	-6.67		Relay (1.0) Calculated Property
logPoct/wat	5.963		Crippen Calculated Property
McVol	321.750	ml/mol	McGowan Calculated Property
Pc	1082.06	kPa	Joback Calculated Property
Inp	[2797.00; 2797.00]
Inp	2797.00		NIST
Inp	2797.00		NIST
Tboil	656.60	K	Relay (1.0) Calculated Property
Tfus	274.36	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	[457.05; 1070.53]	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			-2.67100e+00
Coefficient B			1.96676e+00
Coefficient C			-1.08936e-03
Coefficient D			1.95800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	457.05	J/mol×K	273.00	Calculated Property
Cp,gas	565.45	J/mol×K	353.78	Calculated Property
Cp,gas	662.35	J/mol×K	434.56	Calculated Property
Cp,gas	748.36	J/mol×K	515.33	Calculated Property
Cp,gas	824.11	J/mol×K	596.11	Calculated Property
Cp,gas	890.21	J/mol×K	676.89	Calculated Property
Cp,gas	947.28	J/mol×K	757.67	Calculated Property
Cp,gas	995.95	J/mol×K	838.44	Calculated Property
Cp,gas	1036.82	J/mol×K	919.22	Calculated Property
Cp,gas	1070.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007095; 0.0000395]	Pa×s	[452.49; 756.73]	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			-1.44374e+01
Coefficient B			3.25178e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			452.49
Temperature range, max.			756.73
η	0.0007095	Pa×s	452.49	Calculated Property
η	0.0004305	Pa×s	486.29	Calculated Property
η	0.0002788	Pa×s	520.10	Calculated Property
η	0.0001903	Pa×s	553.90	Calculated Property
η	0.0001358	Pa×s	587.71	Calculated Property
η	0.0001005	Pa×s	621.51	Calculated Property
η	0.0000767	Pa×s	655.32	Calculated Property
η	0.0000602	Pa×s	689.12	Calculated Property
η	0.0000482	Pa×s	722.93	Calculated Property
η	0.0000395	Pa×s	756.73	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isobutyl undec-2-en-1-yl ester.

Sources

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

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