Chemical Properties of 4-Bromobenzoic acid, 3-chloroprop-2-enyl ester

InChI

InChI=1S/C10H8BrClO2/c11-9-4-2-8(3-5-9)10(13)14-7-1-6-12/h1-6H,7H2/b6-1+

InChI Key

OKPLUDOVIAXINL-LZCJLJQNSA-N

Formula

C10H8BrClO2

SMILES

O=C(OCC=CCl)c1ccc(Br)cc1

Molecular Weight¹

275.53

• 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°	29.36	kJ/mol	Joback Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
logPoct/wat	3.358		Crippen Calculated Property
McVol	160.880	ml/mol	McGowan Calculated Property
Inp	[1704.00; 1704.00]
Inp	1704.00		NIST
Inp	1704.00		NIST
Tboil	577.44	K	Relay (1.0) Calculated Property
Tfus	328.59	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[192.64; 408.54]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.50100e+00
Coefficient B			8.25600e-01
Coefficient C			-5.65360e-04
Coefficient D			1.41800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	192.64	J/mol×K	273.00	Calculated Property
Cp,gas	234.10	J/mol×K	353.78	Calculated Property
Cp,gas	270.14	J/mol×K	434.56	Calculated Property
Cp,gas	301.22	J/mol×K	515.33	Calculated Property
Cp,gas	327.79	J/mol×K	596.11	Calculated Property
Cp,gas	350.28	J/mol×K	676.89	Calculated Property
Cp,gas	369.16	J/mol×K	757.67	Calculated Property
Cp,gas	384.86	J/mol×K	838.44	Calculated Property
Cp,gas	397.84	J/mol×K	919.22	Calculated Property
Cp,gas	408.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015242; 0.0001715]	Pa×s	[368.37; 605.21]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.20683e+01
Coefficient B			2.05626e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			368.37
Temperature range, max.			605.21
η	0.0015242	Pa×s	368.37	Calculated Property
η	0.0010506	Pa×s	394.69	Calculated Property
η	0.0007586	Pa×s	421.00	Calculated Property
η	0.0005691	Pa×s	447.32	Calculated Property
η	0.0004408	Pa×s	473.63	Calculated Property
η	0.0003508	Pa×s	499.95	Calculated Property
η	0.0002856	Pa×s	526.26	Calculated Property
η	0.0002371	Pa×s	552.58	Calculated Property
η	0.0002002	Pa×s	578.89	Calculated Property
η	0.0001715	Pa×s	605.21	Calculated Property

Similar Compounds

Find more compounds similar to 4-Bromobenzoic acid, 3-chloroprop-2-enyl 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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