Chemical Properties of Pentan-2-yl 3-chlorobenzoate (CAS 97989-35-0)

InChI

InChI=1S/C12H15ClO2/c1-3-5-9(2)15-12(14)10-6-4-7-11(13)8-10/h4,6-9H,3,5H2,1-2H3

InChI Key

LIWLUYIRIJKKJM-UHFFFAOYSA-N

Formula

C12H15ClO2

SMILES

CCCC(C)OC(=O)c1cccc(Cl)c1

Molecular Weight¹

226.70

CAS

97989-35-0

Other Names

• Benzoic acid, 3-chloro, 1-methylbutyl ester
• 3-Chlorobenzoic acid, 2-pentyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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.
• I : 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
ΔfH°gas	-415.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.95	kJ/mol	Joback Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
log10WS	-4.29		Relay (1.0) Calculated Property
logPoct/wat	3.685		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Inp	[1529.00; 1572.00]
Inp	1531.00		NIST
Inp	1538.00		NIST
Inp	1547.00		NIST
Inp	1568.00		NIST
Inp	1572.00		NIST
Inp	1543.00		NIST
Inp	1529.00		NIST
Inp	1538.00		NIST
I	[2015.00; 2050.00]
I	2015.00		NIST
I	2033.00		NIST
I	2050.00		NIST
I	2049.00		NIST
I	2017.00		NIST
I	2039.00		NIST
Tboil	542.26	K	Relay (1.0) Calculated Property
Tfus	232.96	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[421.78; 495.33]	J/mol×K	[618.90; 834.03]
Cp,gas	421.78	J/mol×K	618.90	Joback Calculated Property
Cp,gas	436.13	J/mol×K	654.76	Joback Calculated Property
Cp,gas	449.61	J/mol×K	690.61	Joback Calculated Property
Cp,gas	462.25	J/mol×K	726.47	Joback Calculated Property
Cp,gas	474.07	J/mol×K	762.32	Joback Calculated Property
Cp,gas	485.09	J/mol×K	798.18	Joback Calculated Property
Cp,gas	495.33	J/mol×K	834.03	Joback Calculated Property
η	[0.0001617; 0.0019039]	Pa×s	[351.02; 618.90]
η	0.0019039	Pa×s	351.02	Joback Calculated Property
η	0.0010010	Pa×s	395.67	Joback Calculated Property
η	0.0005996	Pa×s	440.31	Joback Calculated Property
η	0.0003947	Pa×s	484.96	Joback Calculated Property
η	0.0002788	Pa×s	529.61	Joback Calculated Property
η	0.0002079	Pa×s	574.25	Joback Calculated Property
η	0.0001617	Pa×s	618.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentan-2-yl 3-chlorobenzoate.

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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