Chemical Properties of Butyl 3-chlorobenzoate

InChI

InChI=1S/C11H13ClO2/c1-2-3-7-14-11(13)9-5-4-6-10(12)8-9/h4-6,8H,2-3,7H2,1H3

InChI Key

UEGSDZZPMLTPSY-UHFFFAOYSA-N

Formula

C11H13ClO2

SMILES

CCCCOC(=O)c1cccc(Cl)c1

Molecular Weight¹

212.67

Other Names

• Benzoic acid, 3-chloro, butyl ester

• ω : Acentric Factor.
• 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).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5928		Relay (1.0) Calculated Property
ΔfH°gas	-379.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.46	kJ/mol	Joback Calculated Property
ΔvapH°	70.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-4.31		Relay (1.0) Calculated Property
logPoct/wat	3.297		Crippen Calculated Property
McVol	161.770	ml/mol	McGowan Calculated Property
Pc	2525.19	kPa	Joback Calculated Property
Inp	[1507.00; 1549.00]
Inp	1549.00		NIST
Inp	1517.00		NIST
Inp	1526.00		NIST
Inp	1536.00		NIST
Inp	1549.00		NIST
Inp	1522.00		NIST
Inp	1507.00		NIST
Inp	1516.00		NIST
Inp	1517.00		NIST
I	[2015.00; 2100.00]
I	2057.00		NIST
I	2070.00		NIST
I	2100.00		NIST
I	2056.00		NIST
I	2015.00		NIST
I	2036.00		NIST
I	2057.00		NIST
I	2056.00		NIST
Tboil	544.90	K	Relay (1.0) Calculated Property
Tc	747.17	K	Relay (1.0) Calculated Property
Tfus	243.55	K	Relay (1.0) Calculated Property
Vc	0.594	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[369.04; 438.75]	J/mol×K	[578.59; 790.73]
Cp,gas	369.04	J/mol×K	578.59	Joback Calculated Property
Cp,gas	382.66	J/mol×K	613.95	Joback Calculated Property
Cp,gas	395.46	J/mol×K	649.30	Joback Calculated Property
Cp,gas	407.45	J/mol×K	684.66	Joback Calculated Property
Cp,gas	418.65	J/mol×K	720.02	Joback Calculated Property
Cp,gas	429.08	J/mol×K	755.37	Joback Calculated Property
Cp,gas	438.75	J/mol×K	790.73	Joback Calculated Property
η	[0.0001740; 0.0022266]	Pa×s	[324.92; 578.59]
η	0.0022266	Pa×s	324.92	Joback Calculated Property
η	0.0011399	Pa×s	367.20	Joback Calculated Property
η	0.0006701	Pa×s	409.48	Joback Calculated Property
η	0.0004351	Pa×s	451.75	Joback Calculated Property
η	0.0003042	Pa×s	494.03	Joback Calculated Property
η	0.0002250	Pa×s	536.31	Joback Calculated Property
η	0.0001740	Pa×s	578.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butyl 3-chlorobenzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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