Chemical Properties of Octanoic acid, 5-(acetyloxy)-, methyl ester (CAS 35234-23-2)

InChI

InChI=1S/C11H20O4/c1-4-6-10(15-9(2)12)7-5-8-11(13)14-3/h10H,4-8H2,1-3H3

InChI Key

HDTOWGXOBDOTGE-UHFFFAOYSA-N

Formula

C11H20O4

SMILES

CCCC(CCCC(=O)OC)OC(C)=O

Molecular Weight¹

216.27

CAS

35234-23-2

Other Names

• «delta»-Acetoxyoctanoic acid, methyl ester
• Methyl 5-(acetyloxy)octanoate
• Methyl 5-acetoxyoctanoate

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6633		Relay (1.0) Calculated Property
ΔfH°gas	-893.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.46	kJ/mol	Joback Calculated Property
ΔvapH°	77.53	kJ/mol	Relay (1.0) Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
log10WS	-2.10		Relay (1.0) Calculated Property
logPoct/wat	2.062		Crippen Calculated Property
McVol	180.730	ml/mol	McGowan Calculated Property
Pc	1964.82	kPa	Joback Calculated Property
Inp	[1385.00; 1389.00]
Inp	1385.00		NIST
Inp	1387.00		NIST
Inp	1389.00		NIST
Inp	1387.00		NIST
Inp	1385.00		NIST
I	[1869.00; 1913.00]
I	1913.00		NIST
I	1904.00		NIST
I	1904.00		NIST
I	1869.00		NIST
I	1904.00		NIST
I	1869.00		NIST
Tboil	518.68	K	Relay (1.0) Calculated Property
Tc	684.88	K	Relay (1.0) Calculated Property
Tfus	230.46	K	Relay (1.0) Calculated Property
Vc	0.676	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[454.05; 532.18]	J/mol×K	[567.28; 744.00]
Cp,gas	454.05	J/mol×K	567.28	Joback Calculated Property
Cp,gas	468.72	J/mol×K	596.73	Joback Calculated Property
Cp,gas	482.73	J/mol×K	626.19	Joback Calculated Property
Cp,gas	496.07	J/mol×K	655.64	Joback Calculated Property
Cp,gas	508.77	J/mol×K	685.09	Joback Calculated Property
Cp,gas	520.80	J/mol×K	714.55	Joback Calculated Property
Cp,gas	532.18	J/mol×K	744.00	Joback Calculated Property
η	[0.0001352; 0.0061690]	Pa×s	[283.39; 567.28]
η	0.0061690	Pa×s	283.39	Joback Calculated Property
η	0.0020694	Pa×s	330.70	Joback Calculated Property
η	0.0009125	Pa×s	378.02	Joback Calculated Property
η	0.0004828	Pa×s	425.33	Joback Calculated Property
η	0.0002901	Pa×s	472.65	Joback Calculated Property
η	0.0001913	Pa×s	519.96	Joback Calculated Property
η	0.0001352	Pa×s	567.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to Octanoic acid, 5-(acetyloxy)-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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