Chemical Properties of Fumaric acid, 2,4-dimethylpent-3-yl dodecyl ester

InChI

InChI=1S/C23H42O4/c1-6-7-8-9-10-11-12-13-14-15-18-26-21(24)16-17-22(25)27-23(19(2)3)20(4)5/h16-17,19-20,23H,6-15,18H2,1-5H3/b17-16+

InChI Key

NFBDXHSNOZVHAM-WUKNDPDISA-N

Formula

C23H42O4

SMILES

CCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C(C)C)C(C)C

Molecular Weight¹

382.58

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1045.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.70	kJ/mol	Joback Calculated Property
ΔvapH°	110.62	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.04		Relay (1.0) Calculated Property
logPoct/wat	6.231		Crippen Calculated Property
McVol	345.510	ml/mol	McGowan Calculated Property
Pc	896.41	kPa	Joback Calculated Property
Inp	[2524.00; 2524.00]
Inp	2524.00		NIST
Inp	2524.00		NIST
Tboil	627.75	K	Relay (1.0) Calculated Property
Tc	803.98	K	Relay (1.0) Calculated Property
Tfus	288.24	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[511.13; 1193.17]	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			1.35710e+01
Coefficient B			2.11700e+00
Coefficient C			-1.13160e-03
Coefficient D			1.94200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	511.13	J/mol×K	273.00	Calculated Property
Cp,gas	629.49	J/mol×K	353.78	Calculated Property
Cp,gas	735.77	J/mol×K	434.56	Calculated Property
Cp,gas	830.59	J/mol×K	515.33	Calculated Property
Cp,gas	914.56	J/mol×K	596.11	Calculated Property
Cp,gas	988.30	J/mol×K	676.89	Calculated Property
Cp,gas	1052.41	J/mol×K	757.67	Calculated Property
Cp,gas	1107.52	J/mol×K	838.44	Calculated Property
Cp,gas	1154.23	J/mol×K	919.22	Calculated Property
Cp,gas	1193.17	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020866; 0.0000343]	Pa×s	[383.55; 725.23]	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			-1.48940e+01
Coefficient B			3.34526e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			383.55
Temperature range, max.			725.23
η	0.0020866	Pa×s	383.55	Calculated Property
η	0.0009512	Pa×s	421.51	Calculated Property
η	0.0004937	Pa×s	459.48	Calculated Property
η	0.0002833	Pa×s	497.44	Calculated Property
η	0.0001758	Pa×s	535.41	Calculated Property
η	0.0001163	Pa×s	573.37	Calculated Property
η	0.0000809	Pa×s	611.33	Calculated Property
η	0.0000588	Pa×s	649.30	Calculated Property
η	0.0000442	Pa×s	687.26	Calculated Property
η	0.0000343	Pa×s	725.23	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4-dimethylpent-3-yl dodecyl ester.

Sources

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

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