Chemical Properties of Propanoic acid, 2-methyl-, octyl ester (CAS 109-15-9)

InChI

InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3

InChI Key

PQCYCHFQWMNQRJ-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCCCOC(=O)C(C)C

Molecular Weight¹

200.32

CAS

109-15-9

Other Names

• Caprylyl isobutyrate
• ENT 24265
• Isobutyric acid, octyl ester
• Octyl Isobutyrate
• Octyl isobutanoate
• n-Octyl isobutyrate
• octyl 2-methyl propanoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_p : 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	0.6584		Relay (1.0) Calculated Property
ΔfH°gas	-610.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.68	kJ/mol	Joback Calculated Property
ΔvapH°	60.65	kJ/mol	Relay (1.0) Calculated Property
IE	9.56	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	3.546		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1800.03	kPa	Joback Calculated Property
Inp	[1311.00; 1349.00]
Inp	1348.00		NIST
Inp	1336.00		NIST
Inp	1343.90		NIST
Inp	1329.00		NIST
Inp	1329.00		NIST
Inp	1329.00		NIST
Inp	1349.00		NIST
Inp	1328.00		NIST
Inp	Outlier 1311.00		NIST
Inp	1348.00		NIST
Inp	1332.00		NIST
Inp	1331.00		NIST
Inp	1335.00		NIST
Inp	1325.00		NIST
Inp	1325.00		NIST
Inp	1332.00		NIST
Inp	1348.00		NIST
Ip	[1535.00; 1547.00]
Ip	1543.00		NIST
Ip	1535.00		NIST
Ip	1547.00		NIST
Ip	1547.00		NIST
Ip	1535.00		NIST
Tboil	487.95	K	Relay (1.0) Calculated Property
Tc	672.64	K	Relay (1.0) Calculated Property
Tfus	225.23	K	Relay (1.0) Calculated Property
Vc	0.729	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[276.07; 647.07]	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			1.57070e+01
Coefficient B			1.09496e+00
Coefficient C			-5.37600e-04
Coefficient D			7.40000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.07	J/mol×K	273.00	Calculated Property
Cp,gas	339.07	J/mol×K	353.78	Calculated Property
Cp,gas	396.08	J/mol×K	434.56	Calculated Property
Cp,gas	447.33	J/mol×K	515.33	Calculated Property
Cp,gas	493.06	J/mol×K	596.11	Calculated Property
Cp,gas	533.51	J/mol×K	676.89	Calculated Property
Cp,gas	568.89	J/mol×K	757.67	Calculated Property
Cp,gas	599.46	J/mol×K	838.44	Calculated Property
Cp,gas	625.44	J/mol×K	919.22	Calculated Property
Cp,gas	647.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0079988; 0.0002180]	Pa×s	[252.33; 491.52]	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			-1.22311e+01
Coefficient B			1.86790e+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.			252.33
Temperature range, max.			491.52
η	0.0079988	Pa×s	252.33	Calculated Property
η	0.0039507	Pa×s	278.91	Calculated Property
η	0.0022062	Pa×s	305.48	Calculated Property
η	0.0013524	Pa×s	332.06	Calculated Property
η	0.0008914	Pa×s	358.64	Calculated Property
η	0.0006223	Pa×s	385.21	Calculated Property
η	0.0004551	Pa×s	411.79	Calculated Property
η	0.0003457	Pa×s	438.37	Calculated Property
η	0.0002709	Pa×s	464.94	Calculated Property
η	0.0002180	Pa×s	491.52	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[383.72; 542.35]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48628e+01
Coefficient B			-4.39564e+03
Coefficient C			-8.21380e+01
Temperature range, min.			383.72
Temperature range, max.			542.35
Pvap	1.33	kPa	383.72	Calculated Property
Pvap	2.98	kPa	401.35	Calculated Property
Pvap	6.13	kPa	418.97	Calculated Property
Pvap	11.73	kPa	436.60	Calculated Property
Pvap	21.10	kPa	454.22	Calculated Property
Pvap	36.00	kPa	471.85	Calculated Property
Pvap	58.65	kPa	489.47	Calculated Property
Pvap	91.76	kPa	507.10	Calculated Property
Pvap	138.54	kPa	524.72	Calculated Property
Pvap	202.66	kPa	542.35	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-methyl-, octyl 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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