Chemical Properties of Fumaric acid, 1-phenylprop-1-yl 8-chlorooctyl ester

InChI

InChI=1S/C21H29ClO4/c1-2-19(18-12-8-7-9-13-18)26-21(24)15-14-20(23)25-17-11-6-4-3-5-10-16-22/h7-9,12-15,19H,2-6,10-11,16-17H2,1H3/b15-14+

InChI Key

XGBIGPAZRGKFGQ-CCEZHUSRSA-N

Formula

C21H29ClO4

SMILES

CCC(OC(=O)C=CC(=O)OCCCCCCCCCl)c1ccccc1

Molecular Weight¹

380.91

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	53.80	kJ/mol	Joback Calculated Property
logPoct/wat	5.360		Crippen Calculated Property
McVol	305.810	ml/mol	McGowan Calculated Property
Inp	[2790.00; 2790.00]
Inp	2790.00		NIST
Inp	2790.00		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, 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	[425.48; 978.66]	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			-2.26100e+00
Coefficient B			1.84302e+00
Coefficient C			-1.06800e-03
Coefficient D			2.05900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	425.48	J/mol×K	273.00	Calculated Property
Cp,gas	525.21	J/mol×K	353.78	Calculated Property
Cp,gas	613.85	J/mol×K	434.56	Calculated Property
Cp,gas	692.06	J/mol×K	515.33	Calculated Property
Cp,gas	760.49	J/mol×K	596.11	Calculated Property
Cp,gas	819.78	J/mol×K	676.89	Calculated Property
Cp,gas	870.59	J/mol×K	757.67	Calculated Property
Cp,gas	913.58	J/mol×K	838.44	Calculated Property
Cp,gas	949.38	J/mol×K	919.22	Calculated Property
Cp,gas	978.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008546; 0.0000444]	Pa×s	[447.35; 748.86]	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			-1.44104e+01
Coefficient B			3.28604e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			447.35
Temperature range, max.			748.86
η	0.0008546	Pa×s	447.35	Calculated Property
η	0.0005123	Pa×s	480.85	Calculated Property
η	0.0003282	Pa×s	514.35	Calculated Property
η	0.0002221	Pa×s	547.85	Calculated Property
η	0.0001572	Pa×s	581.36	Calculated Property
η	0.0001155	Pa×s	614.86	Calculated Property
η	0.0000876	Pa×s	648.36	Calculated Property
η	0.0000683	Pa×s	681.86	Calculated Property
η	0.0000545	Pa×s	715.36	Calculated Property
η	0.0000444	Pa×s	748.86	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 1-phenylprop-1-yl 8-chlorooctyl 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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