Chemical Properties of Fumaric acid, 4-chlorobenzyl 3-methylbut-2-yl ester

InChI

InChI=1S/C16H19ClO4/c1-11(2)12(3)21-16(19)9-8-15(18)20-10-13-4-6-14(17)7-5-13/h4-9,11-12H,10H2,1-3H3/b9-8+

InChI Key

AMEIIMGIDHGYFG-CMDGGOBGSA-N

Formula

C16H19ClO4

SMILES

CC(C)C(C)OC(=O)C=CC(=O)OCc1ccc(Cl)cc1

Molecular Weight¹

310.77

• 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.94	kJ/mol	Joback Calculated Property
log10WS	-4.72		Relay (1.0) Calculated Property
logPoct/wat	3.527		Crippen Calculated Property
McVol	235.360	ml/mol	McGowan Calculated Property
Inp	[2176.00; 2176.00]
Inp	2176.00		NIST
Inp	2176.00		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 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	[321.64; 718.20]	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			1.49010e+01
Coefficient B			1.31446e+00
Coefficient C			-7.32160e-04
Coefficient D			1.21000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	321.64	J/mol×K	273.00	Calculated Property
Cp,gas	393.65	J/mol×K	353.78	Calculated Property
Cp,gas	457.78	J/mol×K	434.56	Calculated Property
Cp,gas	514.41	J/mol×K	515.33	Calculated Property
Cp,gas	563.92	J/mol×K	596.11	Calculated Property
Cp,gas	606.71	J/mol×K	676.89	Calculated Property
Cp,gas	643.15	J/mol×K	757.67	Calculated Property
Cp,gas	673.62	J/mol×K	838.44	Calculated Property
Cp,gas	698.51	J/mol×K	919.22	Calculated Property
Cp,gas	718.20	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015845; 0.0000729]	Pa×s	[388.52; 678.03]	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			-1.36589e+01
Coefficient B			2.80180e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			388.52
Temperature range, max.			678.03
η	0.0015845	Pa×s	388.52	Calculated Property
η	0.0009129	Pa×s	420.69	Calculated Property
η	0.0005688	Pa×s	452.86	Calculated Property
η	0.0003774	Pa×s	485.02	Calculated Property
η	0.0002635	Pa×s	517.19	Calculated Property
η	0.0001918	Pa×s	549.36	Calculated Property
η	0.0001447	Pa×s	581.53	Calculated Property
η	0.0001124	Pa×s	613.69	Calculated Property
η	0.0000895	Pa×s	645.86	Calculated Property
η	0.0000729	Pa×s	678.03	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-chlorobenzyl 3-methylbut-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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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