Chemical Properties of Butanoic acid, 1-methyloctyl ester (CAS 69727-42-0)

InChI

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

InChI Key

HDDMRYSBWLSCQP-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCCCCC(C)OC(=O)CCC

Molecular Weight¹

214.34

CAS

69727-42-0

Other Names

• 1-Methyloctyl butyrate
• 2-Nonyl butanoate

• 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).
• 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	0.6870		Relay (1.0) Calculated Property
ΔfG°	-254.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-650.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.27	kJ/mol	Joback Calculated Property
ΔvapH°	68.40	kJ/mol	Relay (1.0) Calculated Property
IE	9.58	eV	Relay (1.0) Calculated Property
log10WS	-4.16		Relay (1.0) Calculated Property
logPoct/wat	4.079		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1661.90	kPa	Joback Calculated Property
Ip	[1600.00; 1600.00]
Ip	1600.00		NIST
Ip	1600.00		NIST
Tboil	494.29	K	Relay (1.0) Calculated Property
Tc	686.83	K	Relay (1.0) Calculated Property
Tfus	217.89	K	Relay (1.0) Calculated Property
Vc	0.777	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

Similar Compounds

Find more compounds similar to Butanoic acid, 1-methyloctyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.