Chemical Properties of 5-Bromovaleric acid, 3-chloroprop-2-enyl ester

InChI

InChI=1S/C8H12BrClO2/c9-5-2-1-4-8(11)12-7-3-6-10/h3,6H,1-2,4-5,7H2/b6-3+

InChI Key

WKBNROJJOCKZAN-ZZXKWVIFSA-N

Formula

C8H12BrClO2

SMILES

O=C(CCCCBr)OCC=CCl

Molecular Weight¹

255.54

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.53	kJ/mol	Joback Calculated Property
logPoct/wat	2.847		Crippen Calculated Property
McVol	156.460	ml/mol	McGowan Calculated Property
Inp	[1567.60; 1567.60]
Inp	1567.60		NIST
Inp	1567.60		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Ionization energy, 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	[204.92; 426.93]	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			2.79250e+01
Coefficient B			7.74000e-01
Coefficient C			-4.92400e-04
Coefficient D			1.17400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	204.92	J/mol×K	273.00	Calculated Property
Cp,gas	245.32	J/mol×K	353.78	Calculated Property
Cp,gas	280.92	J/mol×K	434.56	Calculated Property
Cp,gas	312.09	J/mol×K	515.33	Calculated Property
Cp,gas	339.21	J/mol×K	596.11	Calculated Property
Cp,gas	362.64	J/mol×K	676.89	Calculated Property
Cp,gas	382.76	J/mol×K	757.67	Calculated Property
Cp,gas	399.93	J/mol×K	838.44	Calculated Property
Cp,gas	414.53	J/mol×K	919.22	Calculated Property
Cp,gas	426.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0029950; 0.0002344]	Pa×s	[306.89; 524.25]	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			-1.19556e+01
Coefficient B			1.88578e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			306.89
Temperature range, max.			524.25
η	0.0029950	Pa×s	306.89	Calculated Property
η	0.0019130	Pa×s	331.04	Calculated Property
η	0.0012987	Pa×s	355.19	Calculated Property
η	0.0009262	Pa×s	379.34	Calculated Property
η	0.0006878	Pa×s	403.49	Calculated Property
η	0.0005283	Pa×s	427.64	Calculated Property
η	0.0004173	Pa×s	451.79	Calculated Property
η	0.0003377	Pa×s	475.94	Calculated Property
η	0.0002789	Pa×s	500.10	Calculated Property
η	0.0002344	Pa×s	524.25	Calculated Property

Similar Compounds

Find more compounds similar to 5-Bromovaleric 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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