Chemical Properties of Butanoic acid, 1-ethenylhexyl ester (CAS 16491-54-6)

InChI

InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3

InChI Key

LZWFXVJBIZIHCH-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

C=CC(CCCCC)OC(=O)CCC

Molecular Weight¹

198.30

CAS

16491-54-6

Other Names

• 1-Octen-3-ol butyrate
• 1-Octen-3-yl butyrate
• 1-Pentyl-2-propenyl butyrate
• 1-Pentylallyl butyrate
• Amylvinylcarbinyl butyrate
• Butyric acid, 1-pentylallyl ester
• Butyric acid, 1-vinylhexyl ester
• Oct-1-en-3-yl butyrate

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Pressure, Critical Volume, 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	[266.26; 618.56]	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			1.27160e+01
Coefficient B			1.07494e+00
Coefficient C			-5.60500e-04
Coefficient D			9.14000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	266.26	J/mol×K	273.00	Calculated Property
Cp,gas	326.90	J/mol×K	353.78	Calculated Property
Cp,gas	381.49	J/mol×K	434.56	Calculated Property
Cp,gas	430.33	J/mol×K	515.33	Calculated Property
Cp,gas	473.69	J/mol×K	596.11	Calculated Property
Cp,gas	511.87	J/mol×K	676.89	Calculated Property
Cp,gas	545.16	J/mol×K	757.67	Calculated Property
Cp,gas	573.84	J/mol×K	838.44	Calculated Property
Cp,gas	598.21	J/mol×K	919.22	Calculated Property
Cp,gas	618.56	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0073752; 0.0002172]	Pa×s	[250.57; 491.28]	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			-1.21042e+01
Coefficient B			1.80274e+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.			250.57
Temperature range, max.			491.28
η	0.0073752	Pa×s	250.57	Calculated Property
η	0.0036849	Pa×s	277.32	Calculated Property
η	0.0020801	Pa×s	304.06	Calculated Property
η	0.0012880	Pa×s	330.81	Calculated Property
η	0.0008568	Pa×s	357.55	Calculated Property
η	0.0006032	Pa×s	384.30	Calculated Property
η	0.0004446	Pa×s	411.04	Calculated Property
η	0.0003401	Pa×s	437.79	Calculated Property
η	0.0002683	Pa×s	464.54	Calculated Property
η	0.0002172	Pa×s	491.28	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 1-ethenylhexyl 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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