Chemical Properties of Benzene, 1-hexynyl-

InChI

InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4H2,1H3

InChI Key

VBRLZTLFLNZEPZ-UHFFFAOYSA-N

Formula

C12H14

SMILES

CCCCC#Cc1ccccc1

Molecular Weight¹

158.24

Other Names

• 1-Hexyne, 1-phenyl-
• Butylphenylacetylene
• 1-Butyl-2-phenylacetylene
• 1-Phenyl-1-hexyne
• 1-Hexynyl-benzene

• 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).
• 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).
• 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
ω	0.3606		Relay (1.0) Calculated Property
ΔfG°	365.37	kJ/mol	Joback Calculated Property
ΔfH°gas	226.00	kJ/mol	NIST
ΔfusH°	24.00	kJ/mol	Joback Calculated Property
ΔvapH°	56.35	kJ/mol	Relay (1.0) Calculated Property
IE	8.25	eV	Relay (1.0) Calculated Property
log10WS	-4.20		Relay (1.0) Calculated Property
logPoct/wat	3.228		Crippen Calculated Property
McVol	147.580	ml/mol	McGowan Calculated Property
Pc	2832.35	kPa	Joback Calculated Property
Inp	227.90		NIST
Tboil	[503.50; 503.70]	K
Tboil	503.70	K	NIST
Tboil	503.50 ± 1.50	K	NIST
Tc	703.55	K	Relay (1.0) Calculated Property
Tfus	213.06	K	Relay (1.0) Calculated Property
Vc	0.540	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[185.89; 458.77]	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			-2.43670e+01
Coefficient B			9.15120e-01
Coefficient C			-5.68060e-04
Coefficient D			1.36080e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	185.89	J/mol×K	273.00	Calculated Property
Cp,gas	234.31	J/mol×K	353.78	Calculated Property
Cp,gas	277.20	J/mol×K	434.56	Calculated Property
Cp,gas	314.99	J/mol×K	515.33	Calculated Property
Cp,gas	348.11	J/mol×K	596.11	Calculated Property
Cp,gas	377.00	J/mol×K	676.89	Calculated Property
Cp,gas	402.08	J/mol×K	757.67	Calculated Property
Cp,gas	423.78	J/mol×K	838.44	Calculated Property
Cp,gas	442.53	J/mol×K	919.22	Calculated Property
Cp,gas	458.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-hexynyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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