Chemical Properties of Octanoic acid, 2-methyl-, methyl ester (CAS 2177-86-8)

InChI

InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)10(11)12-3/h9H,4-8H2,1-3H3

InChI Key

PUTZZJOMRXPKCK-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCCCC(C)C(=O)OC

Molecular Weight¹

172.26

CAS

2177-86-8

Other Names

• 1-Methyl-heptanecarboxylic acid, methyl ester
• 2-Methyloctanoic acid methyl ester
• Methyl 2-methyloctanoate
• Methyl ester of 2-methyloctanoic acid

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.5547		Relay (1.0) Calculated Property
ΔfG°	-279.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-563.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.50	kJ/mol	Joback Calculated Property
ΔvapH°	58.58	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-3.28		Relay (1.0) Calculated Property
logPoct/wat	2.766		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2133.46	kPa	Joback Calculated Property
Inp	[1154.00; 1158.00]
Inp	1158.00		NIST
Inp	1154.00		NIST
Inp	1154.00		NIST
Inp	1158.00		NIST
Inp	1158.00		NIST
I	[1375.00; 1421.00]
I	1421.00		NIST
I	1375.00		NIST
I	1380.00		NIST
Tboil	444.24	K	Relay (1.0) Calculated Property
Tc	647.59	K	Relay (1.0) Calculated Property
Tfus	224.03	K	Relay (1.0) Calculated Property
Vc	0.597	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[361.91; 442.05]	J/mol×K	[486.18; 659.02]
Cp,gas	361.91	J/mol×K	486.18	Joback Calculated Property
Cp,gas	376.70	J/mol×K	514.99	Joback Calculated Property
Cp,gas	390.91	J/mol×K	543.79	Joback Calculated Property
Cp,gas	404.54	J/mol×K	572.60	Joback Calculated Property
Cp,gas	417.60	J/mol×K	601.41	Joback Calculated Property
Cp,gas	430.10	J/mol×K	630.21	Joback Calculated Property
Cp,gas	442.05	J/mol×K	659.02	Joback Calculated Property
η	[0.0001976; 0.0093278]	Pa×s	[229.79; 486.18]
η	0.0093278	Pa×s	229.79	Joback Calculated Property
η	0.0029651	Pa×s	272.52	Joback Calculated Property
η	0.0012860	Pa×s	315.25	Joback Calculated Property
η	0.0006808	Pa×s	357.99	Joback Calculated Property
η	0.0004128	Pa×s	400.72	Joback Calculated Property
η	0.0002756	Pa×s	443.45	Joback Calculated Property
η	0.0001976	Pa×s	486.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to Octanoic acid, 2-methyl-, methyl ester.

Sources

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

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