Chemical Properties of Fumaric acid, 2-chloro-5-methylphenyl ethyl ester

InChI

InChI=1S/C13H13ClO4/c1-3-17-12(15)6-7-13(16)18-11-8-9(2)4-5-10(11)14/h4-8H,3H2,1-2H3/b7-6+

InChI Key

DHFVGVUEZZSWGO-VOTSOKGWSA-N

Formula

C13H13ClO4

SMILES

CCOC(=O)C=CC(=O)Oc1cc(C)ccc1Cl

Molecular Weight¹

268.69

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	35.83	kJ/mol	Joback Calculated Property
log10WS	-4.29		Relay (1.0) Calculated Property
logPoct/wat	2.673		Crippen Calculated Property
McVol	193.090	ml/mol	McGowan Calculated Property
Inp	[1930.00; 1930.00]
Inp	1930.00		NIST
Inp	1930.00		NIST
Tboil	576.21	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 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	[261.18; 559.31]	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			3.52910e+01
Coefficient B			9.58140e-01
Coefficient C			-4.95520e-04
Coefficient D			6.14000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.18	J/mol×K	273.00	Calculated Property
Cp,gas	314.96	J/mol×K	353.78	Calculated Property
Cp,gas	363.12	J/mol×K	434.56	Calculated Property
Cp,gas	405.86	J/mol×K	515.33	Calculated Property
Cp,gas	443.37	J/mol×K	596.11	Calculated Property
Cp,gas	475.85	J/mol×K	676.89	Calculated Property
Cp,gas	503.49	J/mol×K	757.67	Calculated Property
Cp,gas	526.48	J/mol×K	838.44	Calculated Property
Cp,gas	545.03	J/mol×K	919.22	Calculated Property
Cp,gas	559.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010888; 0.0001135]	Pa×s	[397.23; 635.94]	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			-1.28454e+01
Coefficient B			2.39242e+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.			397.23
Temperature range, max.			635.94
η	0.0010888	Pa×s	397.23	Calculated Property
η	0.0007469	Pa×s	423.75	Calculated Property
η	0.0005356	Pa×s	450.28	Calculated Property
η	0.0003985	Pa×s	476.80	Calculated Property
η	0.0003059	Pa×s	503.32	Calculated Property
η	0.0002411	Pa×s	529.84	Calculated Property
η	0.0001944	Pa×s	556.37	Calculated Property
η	0.0001599	Pa×s	582.89	Calculated Property
η	0.0001337	Pa×s	609.41	Calculated Property
η	0.0001135	Pa×s	635.94	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-chloro-5-methylphenyl ethyl 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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