Chemical Properties of Pentanoic acid, 2-methylpropyl ester (CAS 10588-10-0)

InChI

InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3

InChI Key

ADNADZOSMJDVIS-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCC(=O)OCC(C)C

Molecular Weight¹

158.24

CAS

10588-10-0

Other Names

• 2-Methyl-1-propyl n-valerate
• 2-Methylpropyl valerate
• Isobutyl pentanoate
• Isobutyl valerate
• Isobutyl valerinate
• Valeric acid, isobutyl ester

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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_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	0.5512		Relay (1.0) Calculated Property
ΔcH°liquid	-5486.50 ± 3.30	kJ/mol	NIST
ΔfG°	-287.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-569.00 ± 4.00	kJ/mol	NIST
ΔfH°liquid	-620.00 ± 3.00	kJ/mol	NIST
ΔfusH°	19.91	kJ/mol	Joback Calculated Property
ΔvapH°	[51.00; 51.00]	kJ/mol
ΔvapH°	51.00 ± 1.00	kJ/mol	NIST
ΔvapH°	51.00	kJ/mol	NIST
IE	9.84	eV	Relay (1.0) Calculated Property
log10WS	-2.50		Relay (1.0) Calculated Property
logPoct/wat	2.376		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2336.03	kPa	Joback Calculated Property
Inp	[1009.00; 1044.00]
Inp	1027.00		NIST
Inp	1009.00		NIST
Inp	1036.00		NIST
Inp	1027.00		NIST
Inp	1027.00		NIST
Inp	1009.00		NIST
Inp	1044.00		NIST
Inp	1027.00		NIST
Inp	1040.00		NIST
Inp	1027.00		NIST
Ip	[1252.00; 1253.00]
Ip	1253.00		NIST
Ip	1252.00		NIST
Ip	1252.00		NIST
Tboil	444.57	K	Relay (1.0) Calculated Property
Tc	622.18	K	Relay (1.0) Calculated Property
Tfus	194.75	K	Relay (1.0) Calculated Property
Vc	0.559	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.43; 492.29]	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			1.84340e+01
Coefficient B			8.09960e-01
Coefficient C			-3.74400e-04
Coefficient D			3.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.43	J/mol×K	273.00	Calculated Property
Cp,gas	259.82	J/mol×K	353.78	Calculated Property
Cp,gas	302.85	J/mol×K	434.56	Calculated Property
Cp,gas	341.65	J/mol×K	515.33	Calculated Property
Cp,gas	376.33	J/mol×K	596.11	Calculated Property
Cp,gas	407.02	J/mol×K	676.89	Calculated Property
Cp,gas	433.84	J/mol×K	757.67	Calculated Property
Cp,gas	456.92	J/mol×K	838.44	Calculated Property
Cp,gas	476.36	J/mol×K	919.22	Calculated Property
Cp,gas	492.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0099060; 0.0002443]	Pa×s	[218.52; 446.25]	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			-1.18699e+01
Coefficient B			1.58542e+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.			218.52
Temperature range, max.			446.25
η	0.0099060	Pa×s	218.52	Calculated Property
η	0.0046656	Pa×s	243.82	Calculated Property
η	0.0025316	Pa×s	269.13	Calculated Property
η	0.0015259	Pa×s	294.43	Calculated Property
η	0.0009965	Pa×s	319.73	Calculated Property
η	0.0006927	Pa×s	345.04	Calculated Property
η	0.0005060	Pa×s	370.34	Calculated Property
η	0.0003848	Pa×s	395.64	Calculated Property
η	0.0003025	Pa×s	420.95	Calculated Property
η	0.0002443	Pa×s	446.25	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[8.08; 98.31]	kPa	[365.15; 440.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			9.77538e+00
Coefficient B			-5.00764e+03
Coefficient C			1.03362e+00
Coefficient D			-5.25977e-07
Coefficient E			0.00000e+00
Temperature range, min.			365.15
Temperature range, max.			440.15
Pvap	8.08	kPa	365.15	Calculated Property
Pvap	11.20	kPa	373.48	Calculated Property
Pvap	15.31	kPa	381.82	Calculated Property
Pvap	20.64	kPa	390.15	Calculated Property
Pvap	27.50	kPa	398.48	Calculated Property
Pvap	36.21	kPa	406.82	Calculated Property
Pvap	47.17	kPa	415.15	Calculated Property
Pvap	60.83	kPa	423.48	Calculated Property
Pvap	77.68	kPa	431.82	Calculated Property
Pvap	98.31	kPa	440.15	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 2-methylpropyl ester.

Sources

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

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