Chemical Properties of Fumaric acid, naphth-2-yl 2-methylpent-3-yl ester

InChI

InChI=1S/C20H22O4/c1-4-18(14(2)3)24-20(22)12-11-19(21)23-17-10-9-15-7-5-6-8-16(15)13-17/h5-14,18H,4H2,1-3H3/b12-11+

InChI Key

FRZQWWBZIAFHDU-VAWYXSNFSA-N

Formula

C20H22O4

SMILES

CCC(OC(=O)/C=C/C(=O)Oc1ccc2ccccc2c1)C(C)C

Molecular Weight¹

326.39

• 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).
• IE : Ionization energy (eV).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	40.12	kJ/mol	Joback Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
logPoct/wat	4.279		Crippen Calculated Property
McVol	260.020	ml/mol	McGowan Calculated Property
Inp	[2558.00; 2558.00]
Inp	2558.00		NIST
Inp	2558.00		NIST
Tboil	670.97	K	Relay (1.0) Calculated Property
Tfus	362.12	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, 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	[352.10; 825.51]	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			-3.30690e+01
Coefficient B			1.68396e+00
Coefficient C			-1.06608e-03
Coefficient D			2.40700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	352.10	J/mol×K	273.00	Calculated Property
Cp,gas	439.91	J/mol×K	353.78	Calculated Property
Cp,gas	517.14	J/mol×K	434.56	Calculated Property
Cp,gas	584.56	J/mol×K	515.33	Calculated Property
Cp,gas	642.92	J/mol×K	596.11	Calculated Property
Cp,gas	692.98	J/mol×K	676.89	Calculated Property
Cp,gas	735.51	J/mol×K	757.67	Calculated Property
Cp,gas	771.27	J/mol×K	838.44	Calculated Property
Cp,gas	801.01	J/mol×K	919.22	Calculated Property
Cp,gas	825.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011355; 0.0000916]	Pa×s	[436.38; 734.04]	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			-1.29899e+01
Coefficient B			2.70956e+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.			436.38
Temperature range, max.			734.04
η	0.0011355	Pa×s	436.38	Calculated Property
η	0.0007331	Pa×s	469.45	Calculated Property
η	0.0005014	Pa×s	502.53	Calculated Property
η	0.0003594	Pa×s	535.60	Calculated Property
η	0.0002678	Pa×s	568.67	Calculated Property
η	0.0002061	Pa×s	601.75	Calculated Property
η	0.0001630	Pa×s	634.82	Calculated Property
η	0.0001320	Pa×s	667.89	Calculated Property
η	0.0001090	Pa×s	700.97	Calculated Property
η	0.0000916	Pa×s	734.04	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, naphth-2-yl 2-methylpent-3-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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