Chemical Properties of Pentanoic acid, butyl ester (CAS 591-68-4)

InChI

InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3

InChI Key

OKJADYKTJJGKDX-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCOC(=O)CCCC

Molecular Weight¹

158.24

CAS

591-68-4

Other Names

• Butyl pentanoate
• Butyl valerate
• Butyl valerianate
• N-BUTYL VALERATE
• Valeric acid, butyl ester
• n-Butyl pentanoate
• n-Butyl pentenoate

• 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).
• 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-5500.70 ± 1.70	kJ/mol	NIST
ΔfG°	-209.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-560.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-613.00 ± 2.00	kJ/mol	NIST
ΔfusH°	21.85	kJ/mol	Joback Calculated Property
ΔvapH°	[53.00; 53.00]	kJ/mol
ΔvapH°	53.00 ± 1.00	kJ/mol	NIST
ΔvapH°	53.00	kJ/mol	NIST
log10WS	-2.45		Crippen Calculated Property
logPoct/wat	2.520		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2412.37	kPa	Joback Calculated Property
Inp	[1063.00; 1098.00]
Inp	1076.00		NIST
Inp	1063.00		NIST
Inp	1075.00		NIST
Inp	1074.00		NIST
Inp	1063.00		NIST
Inp	Outlier 1098.00		NIST
Inp	1063.00		NIST
Inp	1063.00		NIST
Inp	1063.00		NIST
I	[1296.00; 1336.00]
I	1310.00		NIST
I	1296.00		NIST
I	1306.00		NIST
I	1314.00		NIST
I	1336.00		NIST
Tboil	[459.00; 460.00]	K
Tboil	460.00 ± 3.00	K	NIST
Tboil	459.00 ± 2.00	K	NIST
Tc	655.29	K	Joback Calculated Property
Tfus	263.35	K	Joback Calculated Property
Ttriple	189.37 ± 0.02	K	NIST
Vc	0.564	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[322.89; 395.29]	J/mol×K	[481.61; 655.29]
Cp,gas	322.89	J/mol×K	481.61	Joback Calculated Property
Cp,gas	336.15	J/mol×K	510.56	Joback Calculated Property
Cp,gas	348.92	J/mol×K	539.50	Joback Calculated Property
Cp,gas	361.21	J/mol×K	568.45	Joback Calculated Property
Cp,gas	373.04	J/mol×K	597.40	Joback Calculated Property
Cp,gas	384.40	J/mol×K	626.35	Joback Calculated Property
Cp,gas	395.29	J/mol×K	655.29	Joback Calculated Property
η	[0.0002395; 0.0033103]	Pa×s	[263.35; 481.61]
η	0.0033103	Pa×s	263.35	Joback Calculated Property
η	0.0016384	Pa×s	299.73	Joback Calculated Property
η	0.0009442	Pa×s	336.10	Joback Calculated Property
η	0.0006060	Pa×s	372.48	Joback Calculated Property
η	0.0004209	Pa×s	408.86	Joback Calculated Property
η	0.0003103	Pa×s	445.23	Joback Calculated Property
η	0.0002395	Pa×s	481.61	Joback Calculated Property
ΔvapH	41.00	kJ/mol	293.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[344.72; 488.04]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49789e+01
Coefficient B			-4.05166e+03
Coefficient C			-6.89330e+01
Temperature range, min.			344.72
Temperature range, max.			488.04
Pvap	1.33	kPa	344.72	Calculated Property
Pvap	2.97	kPa	360.64	Calculated Property
Pvap	6.10	kPa	376.57	Calculated Property
Pvap	11.67	kPa	392.49	Calculated Property
Pvap	20.99	kPa	408.42	Calculated Property
Pvap	35.83	kPa	424.34	Calculated Property
Pvap	58.42	kPa	440.27	Calculated Property
Pvap	91.51	kPa	456.19	Calculated Property
Pvap	138.33	kPa	472.12	Calculated Property
Pvap	202.65	kPa	488.04	Calculated Property
Pvap	[2.20e-08; 2308.67]	kPa	[180.35; 629.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.57471e+01
Coefficient B			-8.44962e+03
Coefficient C			-7.04478e+00
Coefficient D			2.09353e-06
Temperature range, min.			180.35
Temperature range, max.			629.00
Pvap	2.20e-08	kPa	180.35	Calculated Property
Pvap	1.05e-04	kPa	230.20	Calculated Property
Pvap	0.02	kPa	280.05	Calculated Property
Pvap	0.61	kPa	329.90	Calculated Property
Pvap	7.07	kPa	379.75	Calculated Property
Pvap	42.66	kPa	429.60	Calculated Property
Pvap	167.31	kPa	479.45	Calculated Property
Pvap	486.91	kPa	529.30	Calculated Property
Pvap	1145.68	kPa	579.15	Calculated Property
Pvap	2308.67	kPa	629.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, butyl ester.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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