Chemical Properties of Fumaric acid, 3,5-dimethylphenyl hept-2-yl ester

InChI

InChI=1S/C19H26O4/c1-5-6-7-8-16(4)22-18(20)9-10-19(21)23-17-12-14(2)11-15(3)13-17/h9-13,16H,5-8H2,1-4H3/b10-9+

InChI Key

JCARGHJGCCDSPX-MDZDMXLPSA-N

Formula

C19H26O4

SMILES

CCCCCC(C)OC(=O)C=CC(=O)Oc1cc(C)cc(C)c1

Molecular Weight¹

318.41

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	43.65	kJ/mol	Joback Calculated Property
logPoct/wat	4.277		Crippen Calculated Property
McVol	265.390	ml/mol	McGowan Calculated Property
Inp	[2296.00; 2296.00]
Inp	2296.00		NIST
Inp	2296.00		NIST
Tboil	605.92	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[374.75; 861.12]	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			1.52640e+01
Coefficient B			1.52728e+00
Coefficient C			-8.04720e-04
Coefficient D			1.23300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	374.75	J/mol×K	273.00	Calculated Property
Cp,gas	460.32	J/mol×K	353.78	Calculated Property
Cp,gas	537.11	J/mol×K	434.56	Calculated Property
Cp,gas	605.49	J/mol×K	515.33	Calculated Property
Cp,gas	665.85	J/mol×K	596.11	Calculated Property
Cp,gas	718.60	J/mol×K	676.89	Calculated Property
Cp,gas	764.11	J/mol×K	757.67	Calculated Property
Cp,gas	802.77	J/mol×K	838.44	Calculated Property
Cp,gas	834.98	J/mol×K	919.22	Calculated Property
Cp,gas	861.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009257; 0.0000643]	Pa×s	[419.93; 695.80]	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			-1.37097e+01
Coefficient B			2.82388e+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.			419.93
Temperature range, max.			695.80
η	0.0009257	Pa×s	419.93	Calculated Property
η	0.0005858	Pa×s	450.58	Calculated Property
η	0.0003930	Pa×s	481.23	Calculated Property
η	0.0002766	Pa×s	511.89	Calculated Property
η	0.0002025	Pa×s	542.54	Calculated Property
η	0.0001533	Pa×s	573.19	Calculated Property
η	0.0001194	Pa×s	603.84	Calculated Property
η	0.0000952	Pa×s	634.49	Calculated Property
η	0.0000776	Pa×s	665.15	Calculated Property
η	0.0000643	Pa×s	695.80	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 3,5-dimethylphenyl hept-2-yl 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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