Chemical Properties of Pentanoic acid, 3-methyl- (CAS 105-43-1)

InChI

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

InChI Key

IGIDLTISMCAULB-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CCC(C)CC(=O)O

Molecular Weight¹

116.16

CAS

105-43-1

Other Names

• 3-Methyl-n-valeric acid
• 3-Methylpentanoic acid
• 3-Methylvaleric acid
• Valeric acid, 3-methyl-
• «beta»-Methylvaleric 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_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	0.6381		Relay (1.0) Calculated Property
ΔfG°	-346.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-538.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.92	kJ/mol	Joback Calculated Property
ΔvapH°	66.32	kJ/mol	Relay (1.0) Calculated Property
IE	10.24	eV	Relay (1.0) Calculated Property
log10WS	-1.02		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	[941.00; 971.20]
Inp	946.00		NIST
Inp	947.00		NIST
Inp	946.00		NIST
Inp	941.00		NIST
Inp	968.40		NIST
Inp	954.00		NIST
Inp	971.20		NIST
Inp	968.40		NIST
Inp	954.00		NIST
Inp	946.00		NIST
I	[1762.00; 1810.00]
I	1762.00		NIST
I	1810.00		NIST
I	1780.00		NIST
I	1783.00		NIST
I	1810.00		NIST
Tboil	[468.15; 470.65]	K
Tboil	470.20	K	NIST
Tboil	469.50 ± 1.50	K	NIST
Tboil	468.15 ± 2.00	K	NIST
Tboil	469.15 ± 1.50	K	NIST
Tboil	470.15 ± 1.50	K	NIST
Tboil	470.65 ± 1.50	K	NIST
Tc	646.42	K	Relay (1.0) Calculated Property
Tfus	231.60 ± 0.80	K	NIST
Vc	0.365	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[146.07; 340.19]	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			3.52000e-01
Coefficient B			6.30540e-01
Coefficient C			-3.78400e-04
Coefficient D			8.77000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	146.07	J/mol×K	273.00	Calculated Property
Cp,gas	179.95	J/mol×K	353.78	Calculated Property
Cp,gas	210.10	J/mol×K	434.56	Calculated Property
Cp,gas	236.80	J/mol×K	515.33	Calculated Property
Cp,gas	260.34	J/mol×K	596.11	Calculated Property
Cp,gas	280.98	J/mol×K	676.89	Calculated Property
Cp,gas	299.01	J/mol×K	757.67	Calculated Property
Cp,gas	314.71	J/mol×K	838.44	Calculated Property
Cp,gas	328.34	J/mol×K	919.22	Calculated Property
Cp,gas	340.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0121452; 0.0002990]	Pa×s	[231.60; 472.66]	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			-1.16740e+01
Coefficient B			1.68216e+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.			231.60
Temperature range, max.			472.66
η	0.0121452	Pa×s	231.60	Calculated Property
η	0.0057204	Pa×s	258.38	Calculated Property
η	0.0031036	Pa×s	285.17	Calculated Property
η	0.0018703	Pa×s	311.95	Calculated Property
η	0.0012211	Pa×s	338.74	Calculated Property
η	0.0008486	Pa×s	365.52	Calculated Property
η	0.0006198	Pa×s	392.30	Calculated Property
η	0.0004712	Pa×s	419.09	Calculated Property
η	0.0003703	Pa×s	445.87	Calculated Property
η	0.0002990	Pa×s	472.66	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[358.08; 495.25]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.58051e+01
Coefficient B			-4.44608e+03
Coefficient C			-7.15600e+01
Temperature range, min.			358.08
Temperature range, max.			495.25
Pvap	1.33	kPa	358.08	Calculated Property
Pvap	2.92	kPa	373.32	Calculated Property
Pvap	5.93	kPa	388.56	Calculated Property
Pvap	11.28	kPa	403.80	Calculated Property
Pvap	20.29	kPa	419.04	Calculated Property
Pvap	34.73	kPa	434.29	Calculated Property
Pvap	56.94	kPa	449.53	Calculated Property
Pvap	89.83	kPa	464.77	Calculated Property
Pvap	136.98	kPa	480.01	Calculated Property
Pvap	202.64	kPa	495.25	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 3-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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