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°	-338.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-562.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.51	kJ/mol	Joback Calculated Property
ΔvapH°	71.99	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	3110.57	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	667.94	K	Relay (1.0) Calculated Property
Tfus	233.40	K	Relay (1.0) Calculated Property
Vc	0.416	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.23; 328.29]	J/mol×K	[504.83; 695.80]
Cp,gas	268.23	J/mol×K	504.83	Joback Calculated Property
Cp,gas	279.56	J/mol×K	536.66	Joback Calculated Property
Cp,gas	290.33	J/mol×K	568.49	Joback Calculated Property
Cp,gas	300.57	J/mol×K	600.31	Joback Calculated Property
Cp,gas	310.30	J/mol×K	632.14	Joback Calculated Property
Cp,gas	319.53	J/mol×K	663.97	Joback Calculated Property
Cp,gas	328.29	J/mol×K	695.80	Joback Calculated Property
η	[0.0002638; 0.0022284]	Pa×s	[314.25; 504.83]
η	0.0022284	Pa×s	314.25	Joback Calculated Property
η	0.0013263	Pa×s	346.01	Joback Calculated Property
η	0.0008614	Pa×s	377.78	Joback Calculated Property
η	0.0005981	Pa×s	409.54	Joback Calculated Property
η	0.0004378	Pa×s	441.30	Joback Calculated Property
η	0.0003341	Pa×s	473.07	Joback Calculated Property
η	0.0002638	Pa×s	504.83	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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