Chemical Properties of Octanoic acid, 3-methylbutyl ester (CAS 2035-99-6)

InChI

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

InChI Key

XKWSWANXMRXDES-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCCCCC(=O)OCCC(C)C

Molecular Weight¹

214.34

CAS

2035-99-6

Other Names

• 3-Methylbutyl octanoate
• Isoamyl caprylate
• Isoamyl octanoate
• Isopentyl octanoate
• Octanoic acid, isoamyl ester
• Octanoic acid, isopentyl ester
• iso-Amyl n-octanoate
• n-Caprylic acid isoamyl ester

• ω : Acentric Factor.
• 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).
• 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	0.6901		Relay (1.0) Calculated Property
ΔfG°	-254.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-639.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.27	kJ/mol	Joback Calculated Property
ΔvapH°	65.86	kJ/mol	Relay (1.0) Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
log10WS	-4.26		Relay (1.0) Calculated Property
logPoct/wat	3.936		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1661.90	kPa	Joback Calculated Property
Inp	[1423.00; 1452.00]
Inp	1442.00		NIST
Inp	1433.00		NIST
Inp	1430.00		NIST
Inp	1435.00		NIST
Inp	1452.00		NIST
Inp	1450.40		NIST
Inp	1450.00		NIST
Inp	1433.00		NIST
Inp	Outlier 1423.00		NIST
Inp	1446.00		NIST
Inp	1446.00		NIST
Inp	1445.00		NIST
Inp	1444.00		NIST
Inp	1446.00		NIST
Inp	1449.00		NIST
Inp	1450.00		NIST
Inp	1450.00		NIST
Inp	1452.00		NIST
Inp	1450.00		NIST
Inp	1444.00		NIST
Inp	1448.00		NIST
Inp	1429.00		NIST
Inp	1452.00		NIST
Inp	1428.00		NIST
Inp	1442.00		NIST
Inp	1429.00		NIST
Inp	1433.00		NIST
Inp	1448.00		NIST
Inp	1446.00		NIST
Inp	1448.00		NIST
Inp	1446.00		NIST
Inp	1450.00		NIST
Inp	1448.00		NIST
Inp	1429.00		NIST
Inp	1446.00		NIST
Inp	1442.00		NIST
I	[1640.00; 1674.00]
I	1658.00		NIST
I	1670.00		NIST
I	1673.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1651.00		NIST
I	1657.00		NIST
I	1648.00		NIST
I	1652.00		NIST
I	1654.00		NIST
I	1671.00		NIST
I	1654.00		NIST
I	1645.00		NIST
I	1664.00		NIST
I	1660.00		NIST
I	1655.00		NIST
I	1668.00		NIST
I	1651.00		NIST
I	1674.00		NIST
I	1674.00		NIST
I	1652.00		NIST
I	1674.00		NIST
I	1649.00		NIST
I	1664.00		NIST
I	1648.00		NIST
I	1663.00		NIST
I	Outlier 1640.00		NIST
I	1670.00		NIST
I	1657.00		NIST
I	1654.00		NIST
I	1658.00		NIST
Tboil	515.44	K	Relay (1.0) Calculated Property
Tc	692.37	K	Relay (1.0) Calculated Property
Tfus	218.13	K	Relay (1.0) Calculated Property
Vc	0.773	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[297.28; 698.66]	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			1.47980e+01
Coefficient B			1.18996e+00
Coefficient C			-5.92000e-04
Coefficient D			8.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	297.28	J/mol×K	273.00	Calculated Property
Cp,gas	365.49	J/mol×K	353.78	Calculated Property
Cp,gas	427.16	J/mol×K	434.56	Calculated Property
Cp,gas	482.56	J/mol×K	515.33	Calculated Property
Cp,gas	531.98	J/mol×K	596.11	Calculated Property
Cp,gas	575.67	J/mol×K	676.89	Calculated Property
Cp,gas	613.91	J/mol×K	757.67	Calculated Property
Cp,gas	646.97	J/mol×K	838.44	Calculated Property
Cp,gas	675.13	J/mol×K	919.22	Calculated Property
Cp,gas	698.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0073059; 0.0002054]	Pa×s	[263.60; 506.75]	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			-1.23624e+01
Coefficient B			1.96206e+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.			263.60
Temperature range, max.			506.75
η	0.0073059	Pa×s	263.60	Calculated Property
η	0.0036573	Pa×s	290.62	Calculated Property
η	0.0020596	Pa×s	317.63	Calculated Property
η	0.0012691	Pa×s	344.65	Calculated Property
η	0.0008390	Pa×s	371.67	Calculated Property
η	0.0005867	Pa×s	398.68	Calculated Property
η	0.0004293	Pa×s	425.70	Calculated Property
η	0.0003261	Pa×s	452.71	Calculated Property
η	0.0002555	Pa×s	479.73	Calculated Property
η	0.0002054	Pa×s	506.75	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[410.52; 554.87]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64161e+01
Coefficient B			-5.14612e+03
Coefficient C			-9.14510e+01
Temperature range, min.			410.52
Temperature range, max.			554.87
Pvap	1.33	kPa	410.52	Calculated Property
Pvap	2.89	kPa	426.56	Calculated Property
Pvap	5.82	kPa	442.60	Calculated Property
Pvap	11.04	kPa	458.64	Calculated Property
Pvap	19.84	kPa	474.68	Calculated Property
Pvap	34.03	kPa	490.71	Calculated Property
Pvap	55.97	kPa	506.75	Calculated Property
Pvap	88.73	kPa	522.79	Calculated Property
Pvap	136.09	kPa	538.83	Calculated Property
Pvap	202.65	kPa	554.87	Calculated Property

Similar Compounds

Find more compounds similar to Octanoic acid, 3-methylbutyl 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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