Chemical Properties of 2-Pentyne (CAS 627-21-4)

InChI

InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3

InChI Key

NKTDTMONXHODTI-UHFFFAOYSA-N

Formula

C5H8

SMILES

CC#CCC

Molecular Weight¹

68.12

CAS

627-21-4

Other Names

• 1-ETHYL-2-METHYLACETYLENE
• C2H5C«equiv»CCH3
• C2H5C«equiv»CCH3
• ETHYLMETHYLACETYLENE
• pent-2-yne

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (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).
• n₀ : Refractive Index.
• I_np : Non-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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.1860		KDB
PAff	810.20	kJ/mol	NIST
BasG	778.00	kJ/mol	NIST
ΔfG°	194.02	kJ/mol	Joback Calculated Property
Δc,grossH	3208.92	kJ/mol	KDB
Δc,netH	3032.856	kJ/mol	KDB
ΔfH°gas	128.90 ± 2.10	kJ/mol	NIST
ΔfusH°	11.83	kJ/mol	Joback Calculated Property
ΔvapH°	30.80	kJ/mol	NIST
IE	[9.44; 9.44]	eV
IE	9.44 ± 0.02	eV	NIST
IE	9.44 ± 0.01	eV	NIST
log10WS	-1.71		Crippen Calculated Property
logPoct/wat	1.420		Crippen Calculated Property
McVol	72.710	ml/mol	McGowan Calculated Property
Pc	4230.00	kPa	KDB
Inp	[547.00; 579.00]
Inp	549.00		NIST
Inp	Outlier 579.00		NIST
Inp	570.00		NIST
Inp	549.00		NIST
Inp	548.00		NIST
Inp	548.00		NIST
Inp	547.00		NIST
Inp	566.00		NIST
Inp	566.00		NIST
Inp	549.00		NIST
Inp	548.00		NIST
Tboil	[325.65; 330.15]	K
Tboil	329.20	K	KDB
Tboil	329.00	K	NIST
Tboil	329.30	K	NIST
Tboil	329.10 ± 2.00	K	NIST
Tboil	329.17 ± 0.30	K	NIST
Tboil	329.27 ± 0.20	K	NIST
Tboil	328.90 ± 1.00	K	NIST
Tboil	329.22 ± 0.40	K	NIST
Tboil	329.22 ± 0.30	K	NIST
Tboil	329.22 ± 0.40	K	NIST
Tboil	329.35 ± 0.50	K	NIST
Tboil	328.15 ± 2.00	K	NIST
Tboil	328.40 ± 1.00	K	NIST
Tboil	329.05 ± 0.50	K	NIST
Tboil	328.20 ± 0.80	K	NIST
Tboil	328.15 ± 1.50	K	NIST
Tboil	329.15 ± 0.00	K	NIST
Tboil	330.15 ± 2.00	K	NIST
Tboil	Outlier 325.65 ± 3.00	K	NIST
Tboil	328.65 ± 1.50	K	NIST
Tboil	328.65 ± 0.40	K	NIST
Tboil	328.90 ± 1.50	K	NIST
Tc	522.00	K	KDB
Tfus	[163.70; 172.00]	K
Tfus	164.00	K	KDB
Tfus	163.70 ± 0.20	K	NIST
Tfus	163.82 ± 0.10	K	NIST
Tfus	163.82 ± 0.50	K	NIST
Tfus	172.00 ± 2.00	K	NIST
Vc	0.278	m3/kmol	KDB
Zc	0.2704560		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[106.77; 147.08]	J/mol×K	[322.80; 511.81]
Cp,gas	106.77	J/mol×K	322.80	Joback Calculated Property
Cp,gas	114.10	J/mol×K	354.30	Joback Calculated Property
Cp,gas	121.18	J/mol×K	385.80	Joback Calculated Property
Cp,gas	128.02	J/mol×K	417.31	Joback Calculated Property
Cp,gas	134.61	J/mol×K	448.81	Joback Calculated Property
Cp,gas	140.96	J/mol×K	480.31	Joback Calculated Property
Cp,gas	147.08	J/mol×K	511.81	Joback Calculated Property
ΔvapH	[29.25; 33.10]	kJ/mol	[284.50; 329.20]
ΔvapH	33.10	kJ/mol	284.50	NIST
ΔvapH	29.25	kJ/mol	329.20	KDB
n0	1.40090		298.15	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[239.21; 352.29]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.37271e+01
Coefficient B			-2.54589e+03
Coefficient C			-4.97730e+01
Temperature range, min.			239.21
Temperature range, max.			352.29
Pvap	1.33	kPa	239.21	Calculated Property
Pvap	3.08	kPa	251.77	Calculated Property
Pvap	6.44	kPa	264.34	Calculated Property
Pvap	12.41	kPa	276.90	Calculated Property
Pvap	22.33	kPa	289.47	Calculated Property
Pvap	37.89	kPa	302.03	Calculated Property
Pvap	61.17	kPa	314.60	Calculated Property
Pvap	94.55	kPa	327.16	Calculated Property
Pvap	140.72	kPa	339.73	Calculated Property
Pvap	202.65	kPa	352.29	Calculated Property
Pvap	[1.30; 4138.77]	kPa	[240.15; 521.99]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.65428e+01
Coefficient B			-6.17875e+03
Coefficient C			-9.29145e+00
Coefficient D			6.47742e-06
Temperature range, min.			240.15
Temperature range, max.			521.99
Pvap	1.30	kPa	240.15	Calculated Property
Pvap	8.95	kPa	271.47	Calculated Property
Pvap	38.39	kPa	302.78	Calculated Property
Pvap	118.54	kPa	334.10	Calculated Property
Pvap	289.92	kPa	365.41	Calculated Property
Pvap	598.79	kPa	396.73	Calculated Property
Pvap	1091.95	kPa	428.04	Calculated Property
Pvap	1814.81	kPa	459.36	Calculated Property
Pvap	2813.35	kPa	490.67	Calculated Property
Pvap	4138.77	kPa	521.99	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentyne.

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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