Chemical Properties of Methyl sorbate (CAS 689-89-4)

InChI

InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+

InChI Key

KWKVAGQCDSHWFK-VNKDHWASSA-N

Formula

C7H10O2

SMILES

CC=CC=CC(=O)OC

Molecular Weight¹

126.15

CAS

689-89-4

Other Names

• 2,4-Hexadienoic acid, methyl ester, (E,E)-
• Sorbic acid, methyl ester, (E,E)-
• Methyl trans,trans-sorbate
• 2-trans-4-trans-Methyl sorbate
• Methyl (E,E)-sorbate
• Sorbic acid, methyl ester
• Methyl (2E,4E)-hexadienoate
• Methyl (2E,4E)-2,4-hexadienoate
• (E,E)-2,4-Hexadienoic acid methyl ester
• Methyl (E,E)-2,4-hexadienoate
• Methyl (E,E)-hexa-2,4-dienoate
• 2,4-Hexadienoic acid, methyl ester, (2E,4E)-

• 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_boilr : Boiling point at reduced pressure (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	0.3717		Relay (1.0) Calculated Property
ΔfH°gas	-304.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.66	kJ/mol	Joback Calculated Property
ΔvapH°	50.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-1.93		Relay (1.0) Calculated Property
logPoct/wat	1.292		Crippen Calculated Property
McVol	108.330	ml/mol	McGowan Calculated Property
Pc	3152.62	kPa	Joback Calculated Property
Inp	998.00		NIST
I	[1438.00; 1448.00]
I	1438.00		NIST
I	1444.00		NIST
I	1448.00		NIST
Tboil	453.20	K	NIST
Tc	618.94	K	Relay (1.0) Calculated Property
Tfus	306.98	K	Relay (1.0) Calculated Property
Vc	0.383	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	[202.75; 259.18]	J/mol×K	[426.30; 616.87]
Cp,gas	202.75	J/mol×K	426.30	Joback Calculated Property
Cp,gas	213.49	J/mol×K	458.06	Joback Calculated Property
Cp,gas	223.67	J/mol×K	489.82	Joback Calculated Property
Cp,gas	233.31	J/mol×K	521.59	Joback Calculated Property
Cp,gas	242.42	J/mol×K	553.35	Joback Calculated Property
Cp,gas	251.04	J/mol×K	585.11	Joback Calculated Property
Cp,gas	259.18	J/mol×K	616.87	Joback Calculated Property
η	[0.0001735; 0.0054920]	Pa×s	[200.82; 426.30]
η	0.0054920	Pa×s	200.82	Joback Calculated Property
η	0.0019613	Pa×s	238.40	Joback Calculated Property
η	0.0009272	Pa×s	275.98	Joback Calculated Property
η	0.0005245	Pa×s	313.56	Joback Calculated Property
η	0.0003352	Pa×s	351.14	Joback Calculated Property
η	0.0002336	Pa×s	388.72	Joback Calculated Property
η	0.0001735	Pa×s	426.30	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Methyl sorbate.

Sources

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

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