Chemical Properties of Hexanoic acid, 4-methyl-, ethyl ester (CAS 1561-10-0)

InChI

InChI=1S/C9H18O2/c1-4-8(3)6-7-9(10)11-5-2/h8H,4-7H2,1-3H3

InChI Key

XLBBXJVJKKWJTQ-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCOC(=O)CCC(C)CC

Molecular Weight¹

158.24

CAS

1561-10-0

Other Names

• ethyl 4-methylhexanoate

• 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).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-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
ΔfG°	-211.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-479.17	kJ/mol	Joback Calculated Property
ΔfusH°	18.33	kJ/mol	Joback Calculated Property
ΔvapH°	44.40	kJ/mol	Joback Calculated Property
log10WS	-2.21		Crippen Calculated Property
logPoct/wat	2.376		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2431.44	kPa	Joback Calculated Property
Inp	[1068.00; 1068.00]
Inp	1068.00		NIST
Inp	1068.00		NIST
Tboil	481.17	K	Joback Calculated Property
Tc	658.49	K	Joback Calculated Property
Tfus	248.35	K	Joback Calculated Property
Vc	0.557	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[323.06; 397.15]	J/mol×K	[481.17; 658.49]
Cp,gas	323.06	J/mol×K	481.17	Joback Calculated Property
Cp,gas	336.66	J/mol×K	510.72	Joback Calculated Property
Cp,gas	349.76	J/mol×K	540.28	Joback Calculated Property
Cp,gas	362.35	J/mol×K	569.83	Joback Calculated Property
Cp,gas	374.44	J/mol×K	599.38	Joback Calculated Property
Cp,gas	386.04	J/mol×K	628.93	Joback Calculated Property
Cp,gas	397.15	J/mol×K	658.49	Joback Calculated Property
η	[0.0002272; 0.0047844]	Pa×s	[248.35; 481.17]
η	0.0047844	Pa×s	248.35	Joback Calculated Property
η	0.0020429	Pa×s	287.15	Joback Calculated Property
η	0.0010682	Pa×s	325.96	Joback Calculated Property
η	0.0006412	Pa×s	364.76	Joback Calculated Property
η	0.0004246	Pa×s	403.56	Joback Calculated Property
η	0.0003022	Pa×s	442.37	Joback Calculated Property
η	0.0002272	Pa×s	481.17	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[339.52; 485.22]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47036e+01
Coefficient B			-3.92684e+03
Coefficient C			-6.71260e+01
Temperature range, min.			339.52
Temperature range, max.			485.22
Pvap	1.33	kPa	339.52	Calculated Property
Pvap	2.99	kPa	355.71	Calculated Property
Pvap	6.17	kPa	371.90	Calculated Property
Pvap	11.81	kPa	388.09	Calculated Property
Pvap	21.25	kPa	404.28	Calculated Property
Pvap	36.24	kPa	420.46	Calculated Property
Pvap	58.97	kPa	436.65	Calculated Property
Pvap	92.11	kPa	452.84	Calculated Property
Pvap	138.80	kPa	469.03	Calculated Property
Pvap	202.63	kPa	485.22	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 4-methyl-, ethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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