Chemical Properties of 2-Octyne, 1,1-diethoxy- (CAS 16387-55-6)

InChI

InChI=1S/C12H22O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-9H2,1-3H3

InChI Key

YKXAYRBNHIHDSI-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

CCCCCC#CC(OCC)OCC

Molecular Weight¹

198.30

CAS

16387-55-6

Other Names

• 1,1-diethoxyoct-2-yne

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (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
ω	0.4791		Relay (1.0) Calculated Property
ΔcH°liquid	-7492.30	kJ/mol	NIST
ΔfH°gas	-271.55	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	[-374.00; 443.10]	kJ/mol
ΔfH°liquid	-374.00 ± 6.00	kJ/mol	NIST
ΔfH°liquid	443.10	kJ/mol	NIST
ΔfusH°	28.81	kJ/mol	Joback Calculated Property
ΔvapH°	64.03	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	Relay (1.0) Calculated Property
logPoct/wat	2.969		Crippen Calculated Property
McVol	183.080	ml/mol	McGowan Calculated Property
Pc	2000.12	kPa	Joback Calculated Property
Tboil	472.79	K	Relay (1.0) Calculated Property
Tc	647.69	K	Relay (1.0) Calculated Property
Tfus	210.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l 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	[431.26; 519.19]	J/mol×K	[527.56; 710.63]
Cp,gas	431.26	J/mol×K	527.56	Joback Calculated Property
Cp,gas	447.39	J/mol×K	558.07	Joback Calculated Property
Cp,gas	462.93	J/mol×K	588.58	Joback Calculated Property
Cp,gas	477.88	J/mol×K	619.09	Joback Calculated Property
Cp,gas	492.24	J/mol×K	649.60	Joback Calculated Property
Cp,gas	506.01	J/mol×K	680.12	Joback Calculated Property
Cp,gas	519.19	J/mol×K	710.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Octyne, 1,1-diethoxy-.

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.
These property values are available through the Cheméo API. A free account gives you an access key.