Chemical Properties of Pentanoic acid, 2-ethylhexyl ester (CAS 5451-87-6)

InChI

InChI=1S/C13H26O2/c1-4-7-9-12(6-3)11-15-13(14)10-8-5-2/h12H,4-11H2,1-3H3

InChI Key

FSJUXYZQJUNUBZ-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCC(=O)OCC(CC)CCCC

Molecular Weight¹

214.34

CAS

5451-87-6

Other Names

• 2-Ethylhexyl pentanoate
• 2-ethylhexyl valerate
• Valeric acid, 2-ethylhexyl ester

• 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).
• 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.
• 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
ΔfG°	-177.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-561.73	kJ/mol	Joback Calculated Property
ΔfusH°	28.69	kJ/mol	Joback Calculated Property
ΔvapH°	53.30	kJ/mol	Joback Calculated Property
log10WS	-3.88		Crippen Calculated Property
logPoct/wat	3.936		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1718.88	kPa	Joback Calculated Property
Inp	[1404.00; 1404.00]
Inp	1404.00		NIST
Inp	1404.00		NIST
Tboil	572.69	K	Joback Calculated Property
Tc	744.36	K	Joback Calculated Property
Tfus	293.43	K	Joback Calculated Property
Vc	0.781	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[515.10; 605.00]	J/mol×K	[572.69; 744.36]
Cp,gas	515.10	J/mol×K	572.69	Joback Calculated Property
Cp,gas	531.74	J/mol×K	601.30	Joback Calculated Property
Cp,gas	547.70	J/mol×K	629.91	Joback Calculated Property
Cp,gas	563.00	J/mol×K	658.53	Joback Calculated Property
Cp,gas	577.64	J/mol×K	687.14	Joback Calculated Property
Cp,gas	591.64	J/mol×K	715.75	Joback Calculated Property
Cp,gas	605.00	J/mol×K	744.36	Joback Calculated Property
η	[0.0001594; 0.0040106]	Pa×s	[293.43; 572.69]
η	0.0040106	Pa×s	293.43	Joback Calculated Property
η	0.0016218	Pa×s	339.97	Joback Calculated Property
η	0.0008156	Pa×s	386.52	Joback Calculated Property
η	0.0004755	Pa×s	433.06	Joback Calculated Property
η	0.0003078	Pa×s	479.60	Joback Calculated Property
η	0.0002152	Pa×s	526.15	Joback Calculated Property
η	0.0001594	Pa×s	572.69	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[393.00; 560.96]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.45133e+01
Coefficient B			-4.37636e+03
Coefficient C			-8.53620e+01
Temperature range, min.			393.00
Temperature range, max.			560.96
Pvap	1.33	kPa	393.00	Calculated Property
Pvap	3.01	kPa	411.66	Calculated Property
Pvap	6.21	kPa	430.32	Calculated Property
Pvap	11.92	kPa	448.99	Calculated Property
Pvap	21.44	kPa	467.65	Calculated Property
Pvap	36.54	kPa	486.31	Calculated Property
Pvap	59.37	kPa	504.97	Calculated Property
Pvap	92.56	kPa	523.64	Calculated Property
Pvap	139.17	kPa	542.30	Calculated Property
Pvap	202.66	kPa	560.96	Calculated Property

Similar Compounds

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

Sources

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

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