Chemical Properties of 1,5-Hexadiyne (CAS 628-16-0)

InChI

InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2

InChI Key

YFIBSNDOVCWPBL-UHFFFAOYSA-N

Formula

C6H6

SMILES

C#CCCC#C

Molecular Weight¹

78.11

CAS

628-16-0

Other Names

• Bipropargyl
• Dipropargyl
• HCCCH2CH2CCH
• hexa-1,5-diyne

• 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).
• 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.
• 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°	445.78	kJ/mol	Joback Calculated Property
ΔfH°gas	416.63	kJ/mol	Joback Calculated Property
ΔfusH°	17.25	kJ/mol	Joback Calculated Property
ΔvapH°	28.67	kJ/mol	Joback Calculated Property
IE	[9.87; 10.48]	eV
IE	9.93 ± 0.05	eV	NIST
IE	9.98 ± 0.05	eV	NIST
IE	9.90 ± 0.02	eV	NIST
IE	9.87 ± 0.03	eV	NIST
IE	10.35	eV	NIST
IE	10.00	eV	NIST
IE	10.48	eV	NIST
log10WS	-1.92		Crippen Calculated Property
logPoct/wat	1.033		Crippen Calculated Property
McVol	78.200	ml/mol	McGowan Calculated Property
Pc	4456.32	kPa	Joback Calculated Property
Inp	[680.00; 680.00]
Inp	680.00		NIST
Inp	680.00		NIST
Tboil	[358.60; 361.00]	K
Tboil	359.00	K	NIST
Tboil	359.15 ± 1.50	K	NIST
Tboil	361.00 ± 0.15	K	NIST
Tboil	358.60 ± 3.00	K	NIST
Tboil	360.00 ± 6.00	K	NIST
Tc	505.20	K	Joback Calculated Property
Tfus	267.00 ± 4.00	K	NIST
Vc	0.295	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[120.84; 157.35]	J/mol×K	[316.92; 505.20]
Cp,gas	120.84	J/mol×K	316.92	Joback Calculated Property
Cp,gas	127.81	J/mol×K	348.30	Joback Calculated Property
Cp,gas	134.41	J/mol×K	379.68	Joback Calculated Property
Cp,gas	140.64	J/mol×K	411.06	Joback Calculated Property
Cp,gas	146.53	J/mol×K	442.44	Joback Calculated Property
Cp,gas	152.09	J/mol×K	473.82	Joback Calculated Property
Cp,gas	157.35	J/mol×K	505.20	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[261.41; 384.30]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.34210e+01
Coefficient B			-2.60510e+03
Coefficient C			-6.30560e+01
Temperature range, min.			261.41
Temperature range, max.			384.30
Pvap	1.33	kPa	261.41	Calculated Property
Pvap	3.11	kPa	275.06	Calculated Property
Pvap	6.53	kPa	288.72	Calculated Property
Pvap	12.62	kPa	302.37	Calculated Property
Pvap	22.71	kPa	316.03	Calculated Property
Pvap	38.49	kPa	329.68	Calculated Property
Pvap	61.95	kPa	343.34	Calculated Property
Pvap	95.41	kPa	356.99	Calculated Property
Pvap	141.40	kPa	370.65	Calculated Property
Pvap	202.67	kPa	384.30	Calculated Property

Similar Compounds

Find more compounds similar to 1,5-Hexadiyne.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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