Chemical Properties of Fumaric acid, 1-phenylprop-1-yl 3-chlorophenyl ester

InChI

InChI=1S/C19H17ClO4/c1-2-17(14-7-4-3-5-8-14)24-19(22)12-11-18(21)23-16-10-6-9-15(20)13-16/h3-13,17H,2H2,1H3/b12-11+

InChI Key

OZKKFONCAKORGU-VAWYXSNFSA-N

Formula

C19H17ClO4

SMILES

CCC(OC(=O)C=CC(=O)Oc1cccc(Cl)c1)c1ccccc1

Molecular Weight¹

344.79

• 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).
• 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°	42.27	kJ/mol	Joback Calculated Property
IE	8.91	eV	Relay (1.0) Calculated Property
log10WS	-5.42		Relay (1.0) Calculated Property
logPoct/wat	4.496		Crippen Calculated Property
McVol	253.870	ml/mol	McGowan Calculated Property
Inp	[2525.00; 2525.00]
Inp	2525.00		NIST
Inp	2525.00		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 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	[328.34; 753.91]	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			-2.00490e+01
Coefficient B			1.51462e+00
Coefficient C			-9.23360e-04
Coefficient D			1.82700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	328.34	J/mol×K	273.00	Calculated Property
Cp,gas	408.31	J/mol×K	353.78	Calculated Property
Cp,gas	478.76	J/mol×K	434.56	Calculated Property
Cp,gas	540.27	J/mol×K	515.33	Calculated Property
Cp,gas	593.42	J/mol×K	596.11	Calculated Property
Cp,gas	638.78	J/mol×K	676.89	Calculated Property
Cp,gas	676.93	J/mol×K	757.67	Calculated Property
Cp,gas	708.45	J/mol×K	838.44	Calculated Property
Cp,gas	733.92	J/mol×K	919.22	Calculated Property
Cp,gas	753.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007025; 0.0000527]	Pa×s	[463.75; 760.13]	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			-1.39021e+01
Coefficient B			3.07988e+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.			463.75
Temperature range, max.			760.13
η	0.0007025	Pa×s	463.75	Calculated Property
η	0.0004523	Pa×s	496.68	Calculated Property
η	0.0003076	Pa×s	529.61	Calculated Property
η	0.0002188	Pa×s	562.54	Calculated Property
η	0.0001617	Pa×s	595.48	Calculated Property
η	0.0001233	Pa×s	628.41	Calculated Property
η	0.0000966	Pa×s	661.34	Calculated Property
η	0.0000774	Pa×s	694.27	Calculated Property
η	0.0000634	Pa×s	727.20	Calculated Property
η	0.0000527	Pa×s	760.13	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 1-phenylprop-1-yl 3-chlorophenyl 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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