Chemical Properties of Butanoic acid, 2-methyl-, octyl ester (CAS 29811-50-5)

InChI

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

InChI Key

BCOJVEMHTBSAOE-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCCCCCOC(=O)C(C)CC

Molecular Weight¹

214.34

CAS

29811-50-5

Other Names

• n-Octyl 2-methyl butyrate
• Octyl 2-methylbutanoate
• n-octyl 2-methylbutanoate
• Octyl 2-methylbutyrate
• Butyric acid, 2-methyl-, octyl ester

• 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).
• 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	0.6855		Relay (1.0) Calculated Property
ΔfH°gas	-642.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.27	kJ/mol	Joback Calculated Property
ΔvapH°	64.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.46	eV	Relay (1.0) Calculated Property
log10WS	-4.25		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	[1413.00; 1438.00]
Inp	1421.00		NIST
Inp	1422.00		NIST
Inp	1436.00		NIST
Inp	1421.00		NIST
Inp	1413.00		NIST
Inp	1438.00		NIST
Inp	1434.00		NIST
Inp	1421.00		NIST
Inp	1421.00		NIST
Inp	1418.00		NIST
Inp	1430.00		NIST
Inp	1418.00		NIST
Inp	1422.00		NIST
Inp	1429.00		NIST
Inp	1422.00		NIST
Inp	1429.00		NIST
Inp	1436.00		NIST
I	[1615.00; 1634.00]
I	1623.00		NIST
I	1634.00		NIST
I	1615.00		NIST
I	1634.00		NIST
I	1623.00		NIST
I	1615.00		NIST
Tboil	497.68	K	Relay (1.0) Calculated Property
Tc	697.51	K	Relay (1.0) Calculated Property
Tfus	227.57	K	Relay (1.0) Calculated Property
Vc	0.769	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[507.45; 598.58]	J/mol×K	[554.82; 723.92]
Cp,gas	507.45	J/mol×K	554.82	Joback Calculated Property
Cp,gas	524.35	J/mol×K	583.00	Joback Calculated Property
Cp,gas	540.56	J/mol×K	611.19	Joback Calculated Property
Cp,gas	556.07	J/mol×K	639.37	Joback Calculated Property
Cp,gas	570.90	J/mol×K	667.56	Joback Calculated Property
Cp,gas	585.07	J/mol×K	695.74	Joback Calculated Property
Cp,gas	598.58	J/mol×K	723.92	Joback Calculated Property
η	[0.0001469; 0.0073059]	Pa×s	[263.60; 554.82]
η	0.0073059	Pa×s	263.60	Joback Calculated Property
η	0.0022962	Pa×s	312.14	Joback Calculated Property
η	0.0009855	Pa×s	360.67	Joback Calculated Property
η	0.0005169	Pa×s	409.21	Joback Calculated Property
η	0.0003109	Pa×s	457.75	Joback Calculated Property
η	0.0002061	Pa×s	506.28	Joback Calculated Property
η	0.0001469	Pa×s	554.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-methyl-, octyl 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.
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