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
• n-C5H11C«equiv»CCH3
• oct-2-yne

• 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 : 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
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	-2.97		Crippen 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
I	[1037.00; 1079.00]
I	1065.00		NIST
I	1063.00		NIST
I	1064.00		NIST
I	1054.00		NIST
I	1041.00		NIST
I	1079.00		NIST
I	1037.00		NIST
I	1059.00		NIST
I	1079.00		NIST
I	1040.00		NIST
I	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	578.71	K	Joback Calculated Property
Tfus	[211.15; 211.55]	K
Tfus	211.44 ± 2.00	K	NIST
Tfus	211.55 ± 0.20	K	NIST
Tfus	211.15 ± 1.50	K	NIST
Vc	0.446	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[208.39; 273.81]	J/mol×K	[391.44; 578.71]
Cp,gas	208.39	J/mol×K	391.44	Joback Calculated Property
Cp,gas	220.42	J/mol×K	422.65	Joback Calculated Property
Cp,gas	231.99	J/mol×K	453.86	Joback Calculated Property
Cp,gas	243.10	J/mol×K	485.07	Joback Calculated Property
Cp,gas	253.76	J/mol×K	516.28	Joback Calculated Property
Cp,gas	264.00	J/mol×K	547.49	Joback Calculated Property
Cp,gas	273.81	J/mol×K	578.71	Joback Calculated Property
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
Pvap	[1.33; 202.65]	kPa	[301.95; 438.50]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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 Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.71593e+01
Coefficient B			-8.11149e+03
Coefficient C			-1.06258e+01
Coefficient D			6.73236e-06
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
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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