Chemical Properties of Pentanoic acid, 2-methyl- (CAS 97-61-0)

InChI

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

InChI Key

OVBFMEVBMNZIBR-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CCCC(C)C(=O)O

Molecular Weight¹

116.16

CAS

97-61-0

Other Names

• 2-Methyl-n-valeric acid
• 2-Methylpentanoic acid
• 2-Methylvaleric acid
• 2-Pentanecarboxylic acid
• Kyselina 2-methylvalerova
• Methylpropylacetic acid
• Valeric acid, 2-methyl-
• n-C3H7CH(CH3)COOH
• «alpha»-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_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	0.6288		Relay (1.0) Calculated Property
ΔfG°	-346.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-524.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.92	kJ/mol	Joback Calculated Property
ΔvapH°	62.76	kJ/mol	Relay (1.0) Calculated Property
IE	10.31	eV	Relay (1.0) Calculated Property
log10WS	-0.88		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	[935.00; 983.90]
Inp	983.90		NIST
Inp	935.00		NIST
Inp	983.90		NIST
Ip	[1746.00; 1775.00]
Ip	1775.00		NIST
Ip	1764.00		NIST
Ip	1755.00		NIST
Ip	1755.00		NIST
Ip	1769.00		NIST
Ip	1770.00		NIST
Ip	1746.00		NIST
Ip	1775.00		NIST
Tboil	[466.65; 469.70]	K
Tboil	469.70	K	NIST
Tboil	467.15	K	NIST
Tboil	466.65 ± 2.00	K	NIST
Tboil	468.65 ± 2.00	K	NIST
Tboil	466.65 ± 2.00	K	NIST
Tboil	466.65 ± 3.00	K	NIST
Tboil	466.65 ± 3.00	K	NIST
Tc	639.21	K	Relay (1.0) Calculated Property
Tfus	216.37	K	Relay (1.0) Calculated Property
Vc	0.378	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	[0.0021941; 0.0002990]	Pa×s	[302.98; 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.			302.98
Temperature range, max.			472.66
η	0.0021941	Pa×s	302.98	Calculated Property
η	0.0015849	Pa×s	321.83	Calculated Property
η	0.0011868	Pa×s	340.69	Calculated Property
η	0.0009161	Pa×s	359.54	Calculated Property
η	0.0007256	Pa×s	378.39	Calculated Property
η	0.0005876	Pa×s	397.24	Calculated Property
η	0.0004850	Pa×s	416.10	Calculated Property
η	0.0004071	Pa×s	434.95	Calculated Property
η	0.0003466	Pa×s	453.80	Calculated Property
η	0.0002990	Pa×s	472.66	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[357.72; 492.75]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.59527e+01
Coefficient B			-4.48034e+03
Coefficient C			-7.17130e+01
Temperature range, min.			357.72
Temperature range, max.			492.75
Pvap	1.33	kPa	357.72	Calculated Property
Pvap	2.91	kPa	372.72	Calculated Property
Pvap	5.90	kPa	387.73	Calculated Property
Pvap	11.22	kPa	402.73	Calculated Property
Pvap	20.18	kPa	417.73	Calculated Property
Pvap	34.56	kPa	432.74	Calculated Property
Pvap	56.70	kPa	447.74	Calculated Property
Pvap	89.56	kPa	462.74	Calculated Property
Pvap	136.77	kPa	477.75	Calculated Property
Pvap	202.66	kPa	492.75	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 2-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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