Chemical Properties of 2-Octyne (CAS 2809-67-8)

InChI

InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3

InChI Key

QCQALVMFTWRCFI-UHFFFAOYSA-N

Formula

C8H14

SMILES

CC#CCCCCC

Molecular Weight¹

110.20

CAS

2809-67-8

Other Names

• n-C5H11C«equiv»CCH3
• oct-2-yne

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• 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	0.2919		Relay (1.0) Calculated Property
ΔfG°	219.28	kJ/mol	Joback Calculated Property
ΔfH°gas	63.80 ± 1.50	kJ/mol	NIST
ΔfusH°	19.60	kJ/mol	Joback Calculated Property
ΔvapH°	[44.50; 44.52]	kJ/mol
ΔvapH°	44.52	kJ/mol	NIST
ΔvapH°	44.50 ± 0.10	kJ/mol	NIST
IE	[9.30; 9.31]	eV
IE	9.31 ± 0.01	eV	NIST
IE	9.31 ± 0.02	eV	NIST
IE	9.30 ± 0.01	eV	NIST
log10WS	-3.39		Relay (1.0) Calculated Property
logPoct/wat	2.590		Crippen Calculated Property
McVol	114.980	ml/mol	McGowan Calculated Property
Pc	2999.15	kPa	Joback Calculated Property
Inp	[840.00; 870.00]
Inp	843.45		NIST
Inp	843.46		NIST
Inp	843.60		NIST
Inp	854.00		NIST
Inp	842.00		NIST
Inp	865.00		NIST
Inp	858.90		NIST
Inp	867.00		NIST
Inp	842.00		NIST
Inp	859.00		NIST
Inp	860.00		NIST
Inp	860.00		NIST
Inp	864.00		NIST
Inp	845.20		NIST
Inp	842.00		NIST
Inp	841.00		NIST
Inp	841.00		NIST
Inp	840.00		NIST
Inp	842.00		NIST
Inp	845.00		NIST
Inp	864.00		NIST
Inp	866.00		NIST
Inp	864.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Inp	864.00		NIST
Inp	863.00		NIST
Inp	861.00		NIST
Inp	865.00		NIST
Inp	862.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Inp	867.00		NIST
Inp	867.00		NIST
Inp	870.00		NIST
Inp	870.00		NIST
Inp	843.45		NIST
Inp	865.00		NIST
Inp	860.00		NIST
Inp	841.00		NIST
Inp	864.00		NIST
Inp	863.00		NIST
Inp	862.00		NIST
Ip	[1037.00; 1079.00]
Ip	1065.00		NIST
Ip	1063.00		NIST
Ip	1064.00		NIST
Ip	1054.00		NIST
Ip	1041.00		NIST
Ip	1079.00		NIST
Ip	1037.00		NIST
Ip	1059.00		NIST
Ip	1079.00		NIST
Ip	1040.00		NIST
Ip	1037.00		NIST
Tboil	[407.15; 411.35]	K
Tboil	411.00	K	NIST
Tboil	411.20	K	NIST
Tboil	410.70	K	NIST
Tboil	411.24 ± 0.60	K	NIST
Tboil	410.88 ± 0.50	K	NIST
Tboil	411.15 ± 0.20	K	NIST
Tboil	410.25 ± 0.50	K	NIST
Tboil	410.35 ± 0.80	K	NIST
Tboil	Outlier 407.15 ± 2.00	K	NIST
Tboil	411.35 ± 0.50	K	NIST
Tboil	409.15 ± 1.50	K	NIST
Tboil	409.40 ± 1.50	K	NIST
Tboil	409.65 ± 1.50	K	NIST
Tc	599.51	K	Relay (1.0) Calculated Property
Tfus	[211.15; 211.55]	K
Tfus	211.55	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	211.44 ± 2.00	K	NIST
Tfus	211.55 ± 0.20	K	NIST
Tfus	211.15 ± 1.50	K	NIST
Vc	0.434	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[37.26; 39.90]	kJ/mol	[390.00; 410.70]
ΔvapH	39.90	kJ/mol	390.00	NIST
ΔvapH	37.26	kJ/mol	410.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[158.29; 370.93]	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			1.31740e+01
Coefficient B			6.14040e-01
Coefficient C			-3.19260e-04
Coefficient D			6.29800e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	158.29	J/mol×K	273.00	Calculated Property
Cp,gas	193.24	J/mol×K	353.78	Calculated Property
Cp,gas	224.89	J/mol×K	434.56	Calculated Property
Cp,gas	253.44	J/mol×K	515.33	Calculated Property
Cp,gas	279.10	J/mol×K	596.11	Calculated Property
Cp,gas	302.07	J/mol×K	676.89	Calculated Property
Cp,gas	322.53	J/mol×K	757.67	Calculated Property
Cp,gas	340.70	J/mol×K	838.44	Calculated Property
Cp,gas	356.77	J/mol×K	919.22	Calculated Property
Cp,gas	370.93	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[301.95; 438.50]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39125e+01
Coefficient B			-3.18531e+03
Coefficient C			-6.81600e+01
Temperature range, min.			301.95
Temperature range, max.			438.50
Pvap	1.33	kPa	301.95	Calculated Property
Pvap	3.06	kPa	317.12	Calculated Property
Pvap	6.38	kPa	332.29	Calculated Property
Pvap	12.28	kPa	347.47	Calculated Property
Pvap	22.10	kPa	362.64	Calculated Property
Pvap	37.55	kPa	377.81	Calculated Property
Pvap	60.72	kPa	392.98	Calculated Property
Pvap	94.05	kPa	408.16	Calculated Property
Pvap	140.34	kPa	423.33	Calculated Property
Pvap	202.65	kPa	438.50	Calculated Property
Pvap	[25.95; 103.11]	kPa	[368.15; 412.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.71593e+01
Coefficient B			-8.11149e+03
Coefficient C			-1.06258e+01
Coefficient D			6.73236e-06
Coefficient E			0.00000e+00
Temperature range, min.			368.15
Temperature range, max.			412.00
Pvap	25.95	kPa	368.15	Calculated Property
Pvap	30.83	kPa	373.02	Calculated Property
Pvap	36.44	kPa	377.89	Calculated Property
Pvap	42.85	kPa	382.77	Calculated Property
Pvap	50.15	kPa	387.64	Calculated Property
Pvap	58.41	kPa	392.51	Calculated Property
Pvap	67.75	kPa	397.38	Calculated Property
Pvap	78.24	kPa	402.26	Calculated Property
Pvap	89.99	kPa	407.13	Calculated Property
Pvap	103.11	kPa	412.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Octyne.

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.