Chemical Properties of methyl 5-acetoxyhexanoate (CAS 35234-22-1)

InChI

InChI=1S/C9H16O4/c1-7(13-8(2)10)5-4-6-9(11)12-3/h7H,4-6H2,1-3H3

InChI Key

XZGQJRXRXRYNRI-UHFFFAOYSA-N

Formula

C9H16O4

SMILES

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

Molecular Weight¹

188.22

CAS

35234-22-1

Other Names

• Methyl hexanoate, 5-acetoxy

• 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	0.5987		Relay (1.0) Calculated Property
ΔfH°gas	-865.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.28	kJ/mol	Joback Calculated Property
ΔvapH°	70.55	kJ/mol	Relay (1.0) Calculated Property
IE	9.77	eV	Relay (1.0) Calculated Property
log10WS	-1.14		Relay (1.0) Calculated Property
logPoct/wat	1.281		Crippen Calculated Property
McVol	152.550	ml/mol	McGowan Calculated Property
Pc	2347.36	kPa	Joback Calculated Property
Inp	[1220.00; 1228.00]
Inp	1220.00		NIST
Inp	1226.00		NIST
Inp	1228.00		NIST
Inp	1228.00		NIST
I	[1759.00; 1766.00]
I	1766.00		NIST
I	1759.00		NIST
I	1759.00		NIST
Tboil	492.43	K	Relay (1.0) Calculated Property
Tc	660.39	K	Relay (1.0) Calculated Property
Tfus	238.65	K	Relay (1.0) Calculated Property
Vc	0.578	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	[358.91; 429.41]	J/mol×K	[521.52; 701.52]
Cp,gas	358.91	J/mol×K	521.52	Joback Calculated Property
Cp,gas	372.07	J/mol×K	551.52	Joback Calculated Property
Cp,gas	384.67	J/mol×K	581.52	Joback Calculated Property
Cp,gas	396.71	J/mol×K	611.52	Joback Calculated Property
Cp,gas	408.18	J/mol×K	641.52	Joback Calculated Property
Cp,gas	419.08	J/mol×K	671.52	Joback Calculated Property
Cp,gas	429.41	J/mol×K	701.52	Joback Calculated Property
η	[0.0001706; 0.0075106]	Pa×s	[260.85; 521.52]
η	0.0075106	Pa×s	260.85	Joback Calculated Property
η	0.0025479	Pa×s	304.30	Joback Calculated Property
η	0.0011324	Pa×s	347.74	Joback Calculated Property
η	0.0006026	Pa×s	391.19	Joback Calculated Property
η	0.0003638	Pa×s	434.63	Joback Calculated Property
η	0.0002407	Pa×s	478.07	Joback Calculated Property
η	0.0001706	Pa×s	521.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to methyl 5-acetoxyhexanoate.

Sources

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

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