Chemical Properties of Benzoic acid, 4-chloro, (E)-2-butenyl ester

InChI

InChI=1S/C11H11ClO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h2-7H,8H2,1H3/b3-2+

InChI Key

IAMFGULVWXDMPH-NSCUHMNNSA-N

Formula

C11H11ClO2

SMILES

CC=CCOC(=O)c1ccc(Cl)cc1

Molecular Weight¹

210.66

• 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).
• 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	-291.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.67	kJ/mol	Joback Calculated Property
ΔvapH°	75.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-4.06		Relay (1.0) Calculated Property
logPoct/wat	3.073		Crippen Calculated Property
McVol	157.470	ml/mol	McGowan Calculated Property
Inp	[1522.00; 1539.00]
Inp	1522.00		NIST
Inp	1532.00		NIST
Inp	1539.00		NIST
Inp	1534.00		NIST
Inp	1522.00		NIST
Inp	1531.00		NIST
Inp	1522.00		NIST
I	[2131.00; 2178.00]
I	2131.00		NIST
I	2150.00		NIST
I	2168.00		NIST
I	2178.00		NIST
I	2143.00		NIST
I	2152.00		NIST
I	2131.00		NIST
Tboil	548.48	K	Relay (1.0) Calculated Property
Tfus	285.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[349.08; 414.62]	J/mol×K	[582.75; 804.27]
Cp,gas	349.08	J/mol×K	582.75	Joback Calculated Property
Cp,gas	362.10	J/mol×K	619.67	Joback Calculated Property
Cp,gas	374.24	J/mol×K	656.59	Joback Calculated Property
Cp,gas	385.52	J/mol×K	693.51	Joback Calculated Property
Cp,gas	395.99	J/mol×K	730.43	Joback Calculated Property
Cp,gas	405.68	J/mol×K	767.35	Joback Calculated Property
Cp,gas	414.62	J/mol×K	804.27	Joback Calculated Property
η	[0.0001483; 0.0020607]	Pa×s	[319.84; 582.75]
η	0.0020607	Pa×s	319.84	Joback Calculated Property
η	0.0010204	Pa×s	363.66	Joback Calculated Property
η	0.0005877	Pa×s	407.48	Joback Calculated Property
η	0.0003768	Pa×s	451.30	Joback Calculated Property
η	0.0002614	Pa×s	495.11	Joback Calculated Property
η	0.0001924	Pa×s	538.93	Joback Calculated Property
η	0.0001483	Pa×s	582.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-chloro, (E)-2-butenyl 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

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