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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[925.81; 999.20]	J/mol×K	[864.35; 1069.80]
Cp,gas	925.81	J/mol×K	864.35	Joback Calculated Property
Cp,gas	940.88	J/mol×K	898.59	Joback Calculated Property
Cp,gas	954.76	J/mol×K	932.83	Joback Calculated Property
Cp,gas	967.47	J/mol×K	967.08	Joback Calculated Property
Cp,gas	979.09	J/mol×K	1001.32	Joback Calculated Property
Cp,gas	989.65	J/mol×K	1035.56	Joback Calculated Property
Cp,gas	999.20	J/mol×K	1069.80	Joback Calculated Property
η	[0.0000247; 0.0008546]	Pa×s	[447.35; 864.35]
η	0.0008546	Pa×s	447.35	Joback Calculated Property
η	0.0003183	Pa×s	516.85	Joback Calculated Property
η	0.0001498	Pa×s	586.35	Joback Calculated Property
η	0.0000827	Pa×s	655.85	Joback Calculated Property
η	0.0000512	Pa×s	725.35	Joback Calculated Property
η	0.0000344	Pa×s	794.85	Joback Calculated Property
η	0.0000247	Pa×s	864.35	Joback 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

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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