Chemical Properties of Pentanoic acid, 1-methylethyl ester (CAS 18362-97-5)

InChI

InChI=1S/C8H16O2/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3

InChI Key

OCAIYHCKLADPEG-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCCCC(=O)OC(C)C

Molecular Weight¹

144.21

CAS

18362-97-5

Other Names

• Isopropyl pentanoate
• Isopropyl valerate
• Pentanoic acid isopropyl ester
• Valeric acid, isopropyl ester
• n-C4H9C(O)OCH(CH3)2

• 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 : 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	0.4963		Relay (1.0) Calculated Property
ΔcH°liquid	-4842.60 ± 2.90	kJ/mol	NIST
ΔfG°	-296.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-545.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-592.00 ± 3.00	kJ/mol	NIST
ΔfusH°	17.32	kJ/mol	Joback Calculated Property
ΔvapH°	[47.00; 47.00]	kJ/mol
ΔvapH°	47.00 ± 1.00	kJ/mol	NIST
ΔvapH°	47.00	kJ/mol	NIST
IE	9.93	eV	Relay (1.0) Calculated Property
log10WS	-2.10		Relay (1.0) Calculated Property
logPoct/wat	2.128		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2568.89	kPa	Joback Calculated Property
Inp	[915.00; 924.00]
Inp	924.00		NIST
Inp	915.00		NIST
Inp	919.00		NIST
Inp	921.00		NIST
Inp	915.00		NIST
Inp	915.00		NIST
Inp	924.00		NIST
Inp	924.00		NIST
I	[1125.00; 1135.00]
I	1135.00		NIST
I	1125.00		NIST
I	1135.00		NIST
Tboil	394.46	K	Relay (1.0) Calculated Property
Tc	591.67	K	Relay (1.0) Calculated Property
Tfus	196.62	K	Relay (1.0) Calculated Property
Vc	0.511	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[191.21; 440.70]	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			1.93430e+01
Coefficient B			7.14960e-01
Coefficient C			-3.20000e-04
Coefficient D			2.64000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.21	J/mol×K	273.00	Calculated Property
Cp,gas	233.40	J/mol×K	353.78	Calculated Property
Cp,gas	271.77	J/mol×K	434.56	Calculated Property
Cp,gas	306.42	J/mol×K	515.33	Calculated Property
Cp,gas	337.42	J/mol×K	596.11	Calculated Property
Cp,gas	364.86	J/mol×K	676.89	Calculated Property
Cp,gas	388.83	J/mol×K	757.67	Calculated Property
Cp,gas	409.40	J/mol×K	838.44	Calculated Property
Cp,gas	426.67	J/mol×K	919.22	Calculated Property
Cp,gas	440.70	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0103762; 0.0002473]	Pa×s	[207.25; 431.15]	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			-1.17637e+01
Coefficient B			1.49126e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			207.25
Temperature range, max.			431.15
η	0.0103762	Pa×s	207.25	Calculated Property
η	0.0047987	Pa×s	232.13	Calculated Property
η	0.0025766	Pa×s	257.01	Calculated Property
η	0.0015440	Pa×s	281.88	Calculated Property
η	0.0010054	Pa×s	306.76	Calculated Property
η	0.0006981	Pa×s	331.64	Calculated Property
η	0.0005101	Pa×s	356.52	Calculated Property
η	0.0003883	Pa×s	381.40	Calculated Property
η	0.0003056	Pa×s	406.28	Calculated Property
η	0.0002473	Pa×s	431.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[322.52; 463.97]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.46046e+01
Coefficient B			-3.74603e+03
Coefficient C			-6.08710e+01
Temperature range, min.			322.52
Temperature range, max.			463.97
Pvap	1.33	kPa	322.52	Calculated Property
Pvap	3.00	kPa	338.24	Calculated Property
Pvap	6.19	kPa	353.95	Calculated Property
Pvap	11.87	kPa	369.67	Calculated Property
Pvap	21.35	kPa	385.39	Calculated Property
Pvap	36.39	kPa	401.10	Calculated Property
Pvap	59.18	kPa	416.82	Calculated Property
Pvap	92.35	kPa	432.54	Calculated Property
Pvap	139.00	kPa	448.25	Calculated Property
Pvap	202.66	kPa	463.97	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 1-methylethyl ester.

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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