Chemical Properties of But-3-enyl 3-chlorobenzoate

InChI

InChI=1S/C11H11ClO2/c1-2-3-7-14-11(13)9-5-4-6-10(12)8-9/h2,4-6,8H,1,3,7H2

InChI Key

WHZYVADNTJUCRC-UHFFFAOYSA-N

Formula

C11H11ClO2

SMILES

C=CCCOC(=O)c1cccc(Cl)c1

Molecular Weight¹

210.66

Other Names

• Benzoic acid, 3-chloro, 3-butenyl 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	-272.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.18	kJ/mol	Joback Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-3.86		Relay (1.0) Calculated Property
logPoct/wat	3.073		Crippen Calculated Property
McVol	157.470	ml/mol	McGowan Calculated Property
Inp	[1485.00; 1529.00]
Inp	1488.00		NIST
Inp	1529.00		NIST
Inp	1488.00		NIST
Inp	1498.00		NIST
Inp	1505.00		NIST
Inp	1529.00		NIST
Inp	1499.00		NIST
Inp	1485.00		NIST
Inp	1494.00		NIST
I	[2082.00; 2122.00]
I	2082.00		NIST
I	2082.00		NIST
I	2101.00		NIST
I	2122.00		NIST
I	2119.00		NIST
I	2088.00		NIST
I	2104.00		NIST
I	2119.00		NIST
Tboil	547.26	K	Relay (1.0) Calculated Property
Tfus	249.69	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	[348.94; 414.48]	J/mol×K	[575.27; 791.83]
Cp,gas	348.94	J/mol×K	575.27	Joback Calculated Property
Cp,gas	361.88	J/mol×K	611.36	Joback Calculated Property
Cp,gas	373.98	J/mol×K	647.46	Joback Calculated Property
Cp,gas	385.27	J/mol×K	683.55	Joback Calculated Property
Cp,gas	395.76	J/mol×K	719.64	Joback Calculated Property
Cp,gas	405.49	J/mol×K	755.74	Joback Calculated Property
Cp,gas	414.48	J/mol×K	791.83	Joback Calculated Property
η	[0.0001798; 0.0021340]	Pa×s	[323.16; 575.27]
η	0.0021340	Pa×s	323.16	Joback Calculated Property
η	0.0011146	Pa×s	365.18	Joback Calculated Property
η	0.0006656	Pa×s	407.20	Joback Calculated Property
η	0.0004378	Pa×s	449.22	Joback Calculated Property
η	0.0003093	Pa×s	491.23	Joback Calculated Property
η	0.0002308	Pa×s	533.25	Joback Calculated Property
η	0.0001798	Pa×s	575.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to But-3-enyl 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

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