Chemical Properties of Pentanoic acid, 4-methyl- (CAS 646-07-1)

InChI

InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChI Key

FGKJLKRYENPLQH-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CC(C)CCC(=O)O

Molecular Weight¹

116.16

CAS

646-07-1

Other Names

• 4,4-Dimethylbutanoic acid
• 4-Methyl-n-valeric acid
• 4-Methylpentanoic acid
• 4-Methylvaleric acid
• ISO-CAPROIC ACID
• Isobutylacetic acid
• Isocaproic acid
• Isohexanoic acid
• Isohexoic acid
• NSC 4126
• Valeric acid, 4-methyl-

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_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	0.6507		Relay (1.0) Calculated Property
ΔfG°	-346.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-532.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.92	kJ/mol	Joback Calculated Property
ΔvapH°	68.39	kJ/mol	Relay (1.0) Calculated Property
IE	10.16	eV	Relay (1.0) Calculated Property
log10WS	-1.00		Relay (1.0) Calculated Property
logPoct/wat	1.507		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3472.45	kPa	Joback Calculated Property
Inp	[921.00; 955.00]
Inp	937.00		NIST
Inp	937.00		NIST
Inp	949.00		NIST
Inp	921.00		NIST
Inp	935.00		NIST
Inp	955.00		NIST
I	[1774.00; 1824.00]
I	1800.00		NIST
I	1817.00		NIST
I	Outlier 1774.00		NIST
I	1820.00		NIST
I	1824.00		NIST
I	1813.00		NIST
I	1803.00		NIST
I	1795.00		NIST
I	1809.00		NIST
I	1795.00		NIST
I	1800.00		NIST
Tboil	[469.00; 480.85]	K
Tboil	473.70	K	NIST
Tboil	469.00 ± 5.00	K	NIST
Tboil	472.25 ± 1.50	K	NIST
Tboil	473.65 ± 2.00	K	NIST
Tboil	469.65 ± 2.00	K	NIST
Tboil	472.65 ± 1.00	K	NIST
Tboil	474.15 ± 2.00	K	NIST
Tboil	474.05 ± 1.50	K	NIST
Tboil	473.15 ± 3.00	K	NIST
Tboil	472.60 ± 1.00	K	NIST
Tboil	471.15 ± 3.00	K	NIST
Tboil	473.65 ± 2.00	K	NIST
Tboil	472.85 ± 2.00	K	NIST
Tboil	Outlier 480.85 ± 0.60	K	NIST
Tboil	472.35 ± 3.00	K	NIST
Tc	643.95	K	Relay (1.0) Calculated Property
Tfus	248.59	K	Relay (1.0) Calculated Property
Vc	0.374	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[226.17; 280.58]	J/mol×K	[481.95; 675.22]
Cp,gas	226.17	J/mol×K	481.95	Joback Calculated Property
Cp,gas	236.44	J/mol×K	514.16	Joback Calculated Property
Cp,gas	246.21	J/mol×K	546.37	Joback Calculated Property
Cp,gas	255.49	J/mol×K	578.59	Joback Calculated Property
Cp,gas	264.30	J/mol×K	610.80	Joback Calculated Property
Cp,gas	272.66	J/mol×K	643.01	Joback Calculated Property
Cp,gas	280.58	J/mol×K	675.22	Joback Calculated Property
η	[0.0002792; 0.0021941]	Pa×s	[302.98; 481.95]
η	0.0021941	Pa×s	302.98	Joback Calculated Property
η	0.0013340	Pa×s	332.81	Joback Calculated Property
η	0.0008802	Pa×s	362.64	Joback Calculated Property
η	0.0006187	Pa×s	392.47	Joback Calculated Property
η	0.0004571	Pa×s	422.29	Joback Calculated Property
η	0.0003515	Pa×s	452.12	Joback Calculated Property
η	0.0002792	Pa×s	481.95	Joback Calculated Property
ΔvapH	91.70	kJ/mol	410.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[378.45; 495.87]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.37649e+01
Coefficient B			-2.66279e+03
Coefficient C			-1.80874e+02
Temperature range, min.			378.45
Temperature range, max.			495.87
Pvap	1.33	kPa	378.45	Calculated Property
Pvap	3.07	kPa	391.50	Calculated Property
Pvap	6.42	kPa	404.54	Calculated Property
Pvap	12.38	kPa	417.59	Calculated Property
Pvap	22.28	kPa	430.64	Calculated Property
Pvap	37.82	kPa	443.68	Calculated Property
Pvap	61.07	kPa	456.73	Calculated Property
Pvap	94.44	kPa	469.78	Calculated Property
Pvap	140.64	kPa	482.82	Calculated Property
Pvap	202.65	kPa	495.87	Calculated Property
Pvap	[0.09; 104.25]	kPa	[339.15; 481.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.31866e+03
Coefficient B			-6.70896e+04
Coefficient C			-1.95683e+02
Coefficient D			1.46843e-04
Temperature range, min.			339.15
Temperature range, max.			481.15
Pvap	0.09	kPa	339.15	Calculated Property
Pvap	0.41	kPa	354.93	Calculated Property
Pvap	1.37	kPa	370.71	Calculated Property
Pvap	3.68	kPa	386.48	Calculated Property
Pvap	8.25	kPa	402.26	Calculated Property
Pvap	16.07	kPa	418.04	Calculated Property
Pvap	28.16	kPa	433.82	Calculated Property
Pvap	45.66	kPa	449.59	Calculated Property
Pvap	70.17	kPa	465.37	Calculated Property
Pvap	104.25	kPa	481.15	Calculated Property

Similar Compounds

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

Sources

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

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