Chemical Properties of 4-Butylbenzoic acid, 3,4-dichlorophenyl ester

InChI

InChI=1S/C17H16Cl2O2/c1-2-3-4-12-5-7-13(8-6-12)17(20)21-14-9-10-15(18)16(19)11-14/h5-11H,2-4H2,1H3

InChI Key

CJIWMGIVONTUCE-UHFFFAOYSA-N

Formula

C17H16Cl2O2

SMILES

CCCCc1ccc(C(=O)Oc2ccc(Cl)c(Cl)c2)cc1

Molecular Weight¹

323.22

• 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).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	39.46	kJ/mol	Joback Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
logPoct/wat	5.555		Crippen Calculated Property
McVol	234.790	ml/mol	McGowan Calculated Property
Inp	[2473.00; 2473.00]
Inp	2473.00		NIST
Inp	2473.00		NIST
Tboil	644.11	K	Relay (1.0) Calculated Property
Tfus	309.44	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, 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	[615.43; 679.76]	J/mol×K	[789.94; 1024.38]
Cp,gas	615.43	J/mol×K	789.94	Joback Calculated Property
Cp,gas	628.97	J/mol×K	829.01	Joback Calculated Property
Cp,gas	641.32	J/mol×K	868.09	Joback Calculated Property
Cp,gas	652.53	J/mol×K	907.16	Joback Calculated Property
Cp,gas	662.65	J/mol×K	946.23	Joback Calculated Property
Cp,gas	671.71	J/mol×K	985.31	Joback Calculated Property
Cp,gas	679.76	J/mol×K	1024.38	Joback Calculated Property
η	[0.0000786; 0.0006802]	Pa×s	[473.92; 789.94]
η	0.0006802	Pa×s	473.92	Joback Calculated Property
η	0.0003966	Pa×s	526.59	Joback Calculated Property
η	0.0002550	Pa×s	579.26	Joback Calculated Property
η	0.0001765	Pa×s	631.93	Joback Calculated Property
η	0.0001293	Pa×s	684.60	Joback Calculated Property
η	0.0000990	Pa×s	737.27	Joback Calculated Property
η	0.0000786	Pa×s	789.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Butylbenzoic acid, 3,4-dichlorophenyl 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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