Chemical Properties of Fumaric acid, 4-octyl cyclohexylmethyl ester

InChI

InChI=1S/C19H32O4/c1-3-5-12-17(9-4-2)23-19(21)14-13-18(20)22-15-16-10-7-6-8-11-16/h13-14,16-17H,3-12,15H2,1-2H3/b14-13+

InChI Key

NPENSVNRKVAMOR-BUHFOSPRSA-N

Formula

C19H32O4

SMILES

CCCCC(CCC)OC(=O)C=CC(=O)OCC1CCCCC1

Molecular Weight¹

324.45

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	42.22	kJ/mol	Joback Calculated Property
logPoct/wat	4.568		Crippen Calculated Property
McVol	278.290	ml/mol	McGowan Calculated Property
Inp	[2241.00; 2241.00]
Inp	2241.00		NIST
Inp	2241.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[388.78; 970.81]	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			-4.50340e+01
Coefficient B			1.84724e+00
Coefficient C			-9.88600e-04
Coefficient D			1.57200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	388.78	J/mol×K	273.00	Calculated Property
Cp,gas	491.71	J/mol×K	353.78	Calculated Property
Cp,gas	583.91	J/mol×K	434.56	Calculated Property
Cp,gas	665.88	J/mol×K	515.33	Calculated Property
Cp,gas	738.13	J/mol×K	596.11	Calculated Property
Cp,gas	801.14	J/mol×K	676.89	Calculated Property
Cp,gas	855.42	J/mol×K	757.67	Calculated Property
Cp,gas	901.46	J/mol×K	838.44	Calculated Property
Cp,gas	939.75	J/mol×K	919.22	Calculated Property
Cp,gas	970.81	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024986; 0.0000690]	Pa×s	[375.85; 679.72]	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			-1.40198e+01
Coefficient B			3.01725e+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.			375.85
Temperature range, max.			679.72
η	0.0024986	Pa×s	375.85	Calculated Property
η	0.0012892	Pa×s	409.61	Calculated Property
η	0.0007357	Pa×s	443.38	Calculated Property
η	0.0004545	Pa×s	477.14	Calculated Property
η	0.0002993	Pa×s	510.90	Calculated Property
η	0.0002075	Pa×s	544.67	Calculated Property
η	0.0001502	Pa×s	578.43	Calculated Property
η	0.0001126	Pa×s	612.19	Calculated Property
η	0.0000871	Pa×s	645.96	Calculated Property
η	0.0000690	Pa×s	679.72	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-octyl cyclohexylmethyl 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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