Chemical Properties of Hexanoic acid, 2-methyl- (CAS 4536-23-6)

InChI

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

InChI Key

CVKMFSAVYPAZTQ-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCCCC(C)C(=O)O

Molecular Weight¹

130.18

CAS

4536-23-6

Other Names

• 2-Hexanecarboxylic acid
• 2-Methylcaproic acid
• 2-Methylhexanoic acid
• «alpha»-Methylcaproic 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_p : 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	0.6626		Relay (1.0) Calculated Property
ΔfG°	-338.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-548.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.51	kJ/mol	Joback Calculated Property
ΔvapH°	66.21	kJ/mol	Relay (1.0) Calculated Property
IE	10.20	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
Ip	[1757.00; 1757.00]
Ip	1757.00		NIST
Ip	1757.00		NIST
Tboil	482.70	K	NIST
Tc	657.71	K	Relay (1.0) Calculated Property
Tfus	220.07	K	Relay (1.0) Calculated Property
Vc	0.432	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[167.29; 391.78]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-5.57000e-01
Coefficient B			7.25540e-01
Coefficient C			-4.32800e-04
Coefficient D			9.96000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	167.29	J/mol×K	273.00	Calculated Property
Cp,gas	206.36	J/mol×K	353.78	Calculated Property
Cp,gas	241.17	J/mol×K	434.56	Calculated Property
Cp,gas	272.03	J/mol×K	515.33	Calculated Property
Cp,gas	299.25	J/mol×K	596.11	Calculated Property
Cp,gas	323.14	J/mol×K	676.89	Calculated Property
Cp,gas	344.03	J/mol×K	757.67	Calculated Property
Cp,gas	362.22	J/mol×K	838.44	Calculated Property
Cp,gas	378.03	J/mol×K	919.22	Calculated Property
Cp,gas	391.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022284; 0.0002999]	Pa×s	[314.25; 487.06]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.17590e+01
Coefficient B			1.77632e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			314.25
Temperature range, max.			487.06
η	0.0022284	Pa×s	314.25	Calculated Property
η	0.0016093	Pa×s	333.45	Calculated Property
η	0.0012041	Pa×s	352.65	Calculated Property
η	0.0009284	Pa×s	371.85	Calculated Property
η	0.0007343	Pa×s	391.05	Calculated Property
η	0.0005936	Pa×s	410.25	Calculated Property
η	0.0004892	Pa×s	429.46	Calculated Property
η	0.0004098	Pa×s	448.66	Calculated Property
η	0.0003483	Pa×s	467.86	Calculated Property
η	0.0002999	Pa×s	487.06	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[369.81; 510.11]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57964e+01
Coefficient B			-4.54116e+03
Coefficient C			-7.69950e+01
Temperature range, min.			369.81
Temperature range, max.			510.11
Pvap	1.33	kPa	369.81	Calculated Property
Pvap	2.92	kPa	385.40	Calculated Property
Pvap	5.93	kPa	400.99	Calculated Property
Pvap	11.29	kPa	416.58	Calculated Property
Pvap	20.30	kPa	432.17	Calculated Property
Pvap	34.75	kPa	447.75	Calculated Property
Pvap	56.96	kPa	463.34	Calculated Property
Pvap	89.86	kPa	478.93	Calculated Property
Pvap	137.01	kPa	494.52	Calculated Property
Pvap	202.66	kPa	510.11	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 2-methyl-.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.