Chemical Properties of 2-Octynoic acid, methyl ester (CAS 111-12-6)

InChI

InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3

InChI Key

FRLZQXRXIKQFNS-UHFFFAOYSA-N

Formula

C9H14O2

SMILES

CCCCCC#CC(=O)OC

Molecular Weight¹

154.21

CAS

111-12-6

Other Names

• Folione
• Methyl hept-1-yne-1-carboxylate
• Methyl 2-octynate
• Methyl 2-octynoate
• Methyl heptyne carbonate
• Methyl heptine carbonate
• Vert de violette, artificial
• Methyl 2-octinate
• Methyl pentylacetylenecarboxylate
• NSC 72098
• methyl oct-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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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.
• 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	-257.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.56	kJ/mol	Joback Calculated Property
ΔvapH°	60.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.97	eV	Relay (1.0) Calculated Property
log10WS	-2.48		Relay (1.0) Calculated Property
logPoct/wat	1.743		Crippen Calculated Property
McVol	136.510	ml/mol	McGowan Calculated Property
Pc	2721.17	kPa	Joback Calculated Property
Inp	[1202.00; 1213.00]
Inp	1210.00		NIST
Inp	1211.00		NIST
Inp	1212.00		NIST
Inp	1213.00		NIST
Inp	1213.00		NIST
Inp	1212.00		NIST
Inp	Outlier 1202.00		NIST
Inp	1210.00		NIST
Inp	1212.00		NIST
Tboil	491.70	K	NIST
Tc	637.90	K	Relay (1.0) Calculated Property
Tfus	234.31	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[286.47; 354.78]	J/mol×K	[472.74; 665.70]
Cp,gas	286.47	J/mol×K	472.74	Joback Calculated Property
Cp,gas	299.15	J/mol×K	504.90	Joback Calculated Property
Cp,gas	311.30	J/mol×K	537.06	Joback Calculated Property
Cp,gas	322.94	J/mol×K	569.22	Joback Calculated Property
Cp,gas	334.06	J/mol×K	601.38	Joback Calculated Property
Cp,gas	344.68	J/mol×K	633.54	Joback Calculated Property
Cp,gas	354.78	J/mol×K	665.70	Joback Calculated Property
ΔvapH	64.50	kJ/mol	297.50	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[351.00; 380.20]	K	[0.50; 2.70]
Tboilr	351.00	K	0.50	NIST
Tboilr	367.20	K	1.30	NIST
Tboilr	380.20	K	2.70	NIST

Similar Compounds

Find more compounds similar to 2-Octynoic acid, methyl 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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