Chemical Properties of 2-Nonynoic acid, methyl ester (CAS 111-80-8)

InChI

InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3

InChI Key

NTLJTUMJJWVCTL-UHFFFAOYSA-N

Formula

C10H16O2

SMILES

CCCCCCC#CC(=O)OC

Molecular Weight¹

168.23

CAS

111-80-8

Other Names

• Methyl 2-nonynoate
• 1-Octynecarboxylic acid, methyl ester
• methyl non-2-ynoate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-280.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.15	kJ/mol	Joback Calculated Property
ΔvapH°	65.35	kJ/mol	Relay (1.0) Calculated Property
IE	9.94	eV	Relay (1.0) Calculated Property
log10WS	-3.05		Relay (1.0) Calculated Property
logPoct/wat	2.133		Crippen Calculated Property
McVol	150.600	ml/mol	McGowan Calculated Property
Inp	[1310.00; 1321.00]
Inp	1310.00		NIST
Inp	1310.00		NIST
Inp	1311.00		NIST
Inp	1312.00		NIST
Inp	Outlier 1321.00		NIST
Inp	1311.00		NIST
Tboil	486.61	K	Relay (1.0) Calculated Property
Tc	656.45	K	Relay (1.0) Calculated Property
Tfus	242.02	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[358.20; 394.20]	K	[0.30; 2.70]
Tboilr	358.20	K	0.30	NIST
Tboilr	394.20	K	2.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[217.06; 482.22]	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			3.67650e+01
Coefficient B			7.49240e-01
Coefficient C			-3.33460e-04
Coefficient D			2.96800e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	217.06	J/mol×K	273.00	Calculated Property
Cp,gas	261.41	J/mol×K	353.78	Calculated Property
Cp,gas	301.82	J/mol×K	434.56	Calculated Property
Cp,gas	338.38	J/mol×K	515.33	Calculated Property
Cp,gas	371.19	J/mol×K	596.11	Calculated Property
Cp,gas	400.34	J/mol×K	676.89	Calculated Property
Cp,gas	425.92	J/mol×K	757.67	Calculated Property
Cp,gas	448.04	J/mol×K	838.44	Calculated Property
Cp,gas	466.77	J/mol×K	919.22	Calculated Property
Cp,gas	482.23	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Nonynoic acid, methyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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