Chemical Properties of Pentanoic acid, octyl ester (CAS 5451-85-4)

InChI

InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3

InChI Key

OUYCCOBIJYUMAK-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCCCCCOC(=O)CCCC

Molecular Weight¹

214.34

CAS

5451-85-4

Other Names

• Octyl pentanoate
• Valeric acid, octyl ester
• octyl valerate

• 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.
• 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
ΔfG°	-175.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-556.45	kJ/mol	Joback Calculated Property
ΔfusH°	32.21	kJ/mol	Joback Calculated Property
ΔvapH°	53.69	kJ/mol	Joback Calculated Property
log10WS	-4.13		Crippen Calculated Property
logPoct/wat	4.080		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1707.53	kPa	Joback Calculated Property
Inp	[1474.00; 1474.00]
Inp	1474.00		NIST
Inp	1474.00		NIST
I	[1719.00; 1719.00]
I	1719.00		NIST
I	1719.00		NIST
Tboil	[533.40; 534.75]	K
Tboil	534.75 ± 0.30	K	NIST
Tboil	533.40 ± 2.00	K	NIST
Tc	741.92	K	Joback Calculated Property
Tfus	230.90 ± 0.50	K	NIST
Vc	0.787	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[514.80; 603.14]	J/mol×K	[573.13; 741.92]
Cp,gas	514.80	J/mol×K	573.13	Joback Calculated Property
Cp,gas	531.11	J/mol×K	601.26	Joback Calculated Property
Cp,gas	546.77	J/mol×K	629.39	Joback Calculated Property
Cp,gas	561.79	J/mol×K	657.52	Joback Calculated Property
Cp,gas	576.19	J/mol×K	685.66	Joback Calculated Property
Cp,gas	589.97	J/mol×K	713.79	Joback Calculated Property
Cp,gas	603.14	J/mol×K	741.92	Joback Calculated Property
η	[0.0001702; 0.0029408]	Pa×s	[308.43; 573.13]
η	0.0029408	Pa×s	308.43	Joback Calculated Property
η	0.0013589	Pa×s	352.55	Joback Calculated Property
η	0.0007456	Pa×s	396.66	Joback Calculated Property
η	0.0004613	Pa×s	440.78	Joback Calculated Property
η	0.0003115	Pa×s	484.90	Joback Calculated Property
η	0.0002245	Pa×s	529.01	Joback Calculated Property
η	0.0001702	Pa×s	573.13	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[404.80; 566.21]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.51157e+01
Coefficient B			-4.67070e+03
Coefficient C			-8.98100e+01
Temperature range, min.			404.80
Temperature range, max.			566.21
Pvap	1.33	kPa	404.80	Calculated Property
Pvap	2.96	kPa	422.73	Calculated Property
Pvap	6.07	kPa	440.67	Calculated Property
Pvap	11.60	kPa	458.60	Calculated Property
Pvap	20.87	kPa	476.54	Calculated Property
Pvap	35.64	kPa	494.47	Calculated Property
Pvap	58.17	kPa	512.41	Calculated Property
Pvap	91.22	kPa	530.34	Calculated Property
Pvap	138.11	kPa	548.28	Calculated Property
Pvap	202.67	kPa	566.21	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, octyl ester.

Sources

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

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