Chemical Properties of Hexanoic acid, 4-methyl- (CAS 1561-11-1)

InChI

InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChI Key

DIVCBWJKVSFZKJ-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCC(C)CCC(=O)O

Molecular Weight¹

130.18

CAS

1561-11-1

Other Names

• 4-Methylhexanoic 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).
• P_vap : Vapor pressure (kPa).
• 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	0.6721		Relay (1.0) Calculated Property
ΔfG°	-260.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-562.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.05	kJ/mol	Joback Calculated Property
ΔvapH°	72.27	kJ/mol	Relay (1.0) Calculated Property
IE	10.04	eV	Relay (1.0) Calculated Property
log10WS	-1.47		Relay (1.0) Calculated Property
logPoct/wat	1.897		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	3352.86	kPa	Joback Calculated Property
I	[1921.00; 1936.00]
I	1936.00		NIST
I	1921.00		NIST
I	1936.00		NIST
Tboil	485.85	K	Relay (1.0) Calculated Property
Tc	657.04	K	Relay (1.0) Calculated Property
Tfus	241.52	K	Relay (1.0) Calculated Property
Vc	0.405	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[265.80; 320.81]	J/mol×K	[505.17; 678.63]
Cp,gas	265.80	J/mol×K	505.17	Joback Calculated Property
Cp,gas	276.01	J/mol×K	534.08	Joback Calculated Property
Cp,gas	285.78	J/mol×K	562.99	Joback Calculated Property
Cp,gas	295.14	J/mol×K	591.90	Joback Calculated Property
Cp,gas	304.09	J/mol×K	620.81	Joback Calculated Property
Cp,gas	312.64	J/mol×K	649.72	Joback Calculated Property
Cp,gas	320.81	J/mol×K	678.63	Joback Calculated Property
η	[0.0001662; 0.0353274]	Pa×s	[264.40; 505.17]
η	0.0353274	Pa×s	264.40	Joback Calculated Property
η	0.0080276	Pa×s	304.53	Joback Calculated Property
η	0.0025758	Pa×s	344.66	Joback Calculated Property
η	0.0010476	Pa×s	384.78	Joback Calculated Property
η	0.0005050	Pa×s	424.91	Joback Calculated Property
η	0.0002761	Pa×s	465.04	Joback Calculated Property
η	0.0001662	Pa×s	505.17	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[374.52; 508.51]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.64465e+01
Coefficient B			-4.79870e+03
Coefficient C			-7.75510e+01
Temperature range, min.			374.52
Temperature range, max.			508.51
Pvap	1.33	kPa	374.52	Calculated Property
Pvap	2.88	kPa	389.41	Calculated Property
Pvap	5.81	kPa	404.30	Calculated Property
Pvap	11.02	kPa	419.18	Calculated Property
Pvap	19.82	kPa	434.07	Calculated Property
Pvap	33.99	kPa	448.96	Calculated Property
Pvap	55.93	kPa	463.85	Calculated Property
Pvap	88.69	kPa	478.73	Calculated Property
Pvap	136.07	kPa	493.62	Calculated Property
Pvap	202.67	kPa	508.51	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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