Chemical Properties of 3-Buten-1-ol, dibromoacetate

InChI

InChI=1S/C6H8Br2O2/c1-2-3-4-10-6(9)5(7)8/h2,5H,1,3-4H2

InChI Key

ZJXLTTXALJPISM-UHFFFAOYSA-N

Formula

C6H8Br2O2

SMILES

C=CCCOC(=O)C(Br)Br

Molecular Weight¹

271.94

• 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	21.43	kJ/mol	Joback Calculated Property
logPoct/wat	2.222		Crippen Calculated Property
McVol	133.540	ml/mol	McGowan Calculated Property
Inp	[1210.00; 1210.00]
Inp	1210.00		NIST
Inp	1210.00		NIST
I	1818.00		NIST
Tboil	492.44	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[166.95; 327.15]	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			3.45520e+01
Coefficient B			5.81300e-01
Coefficient C			-3.76900e-04
Coefficient D			8.82000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.95	J/mol×K	273.00	Calculated Property
Cp,gas	196.94	J/mol×K	353.78	Calculated Property
Cp,gas	223.22	J/mol×K	434.56	Calculated Property
Cp,gas	246.09	J/mol×K	515.33	Calculated Property
Cp,gas	265.82	J/mol×K	596.11	Calculated Property
Cp,gas	282.69	J/mol×K	676.89	Calculated Property
Cp,gas	296.98	J/mol×K	757.67	Calculated Property
Cp,gas	308.97	J/mol×K	838.44	Calculated Property
Cp,gas	318.93	J/mol×K	919.22	Calculated Property
Cp,gas	327.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034939; 0.0002922]	Pa×s	[302.55; 517.52]	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			-1.16304e+01
Coefficient B			1.80734e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			302.55
Temperature range, max.			517.52
η	0.0034939	Pa×s	302.55	Calculated Property
η	0.0022567	Pa×s	326.44	Calculated Property
η	0.0015471	Pa×s	350.32	Calculated Property
η	0.0011130	Pa×s	374.21	Calculated Property
η	0.0008330	Pa×s	398.09	Calculated Property
η	0.0006442	Pa×s	421.98	Calculated Property
η	0.0005122	Pa×s	445.86	Calculated Property
η	0.0004168	Pa×s	469.75	Calculated Property
η	0.0003460	Pa×s	493.64	Calculated Property
η	0.0002922	Pa×s	517.52	Calculated Property

Similar Compounds

Find more compounds similar to 3-Buten-1-ol, dibromoacetate.

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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