Chemical Properties of Benzene, 1-butynyl- (CAS 622-76-4)

InChI

InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2H2,1H3

InChI Key

FFFMSANAQQVUJA-UHFFFAOYSA-N

Formula

C10H10

SMILES

CCC#Cc1ccccc1

Molecular Weight¹

130.19

CAS

622-76-4

Other Names

• 1-Butyne, 1-phenyl-
• 1-Butynylbenzene
• 1-Ethyl-2-phenylacetylene
• 1-Phenyl-1-butyne
• Ethylphenylacetylene
• Phenylethylacetylene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	248.60 ± 1.00	kJ/mol	NIST
ΔfusH°	18.82	kJ/mol	Joback Calculated Property
IE	[8.30; 8.50]	eV
IE	8.30	eV	NIST
IE	8.37 ± 0.08	eV	NIST
IE	8.50	eV	NIST
IE	8.33 ± 0.02	eV	NIST
logPoct/wat	2.448		Crippen Calculated Property
McVol	119.400	ml/mol	McGowan Calculated Property
Inp	[191.40; 1129.00]
Inp	1129.00		NIST
Inp	1118.00		NIST
Inp	191.40		NIST
Inp	1129.00		NIST
Inp	191.40		NIST
Tboil	[463.60; 475.20]	K
Tboil	475.20	K	NIST
Tboil	473.00 ± 5.00	K	NIST
Tboil	463.60 ± 3.00	K	NIST
Tfus	216.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[347.20; 353.00]	K	[0.50; 1.30]
Tboilr	347.20	K	0.50	NIST
Tboilr	353.00	K	1.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[143.47; 355.59]	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			-2.25490e+01
Coefficient B			7.25120e-01
Coefficient C			-4.59260e-04
Coefficient D			1.12280e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	143.47	J/mol×K	273.00	Calculated Property
Cp,gas	181.47	J/mol×K	353.78	Calculated Property
Cp,gas	215.04	J/mol×K	434.56	Calculated Property
Cp,gas	244.53	J/mol×K	515.33	Calculated Property
Cp,gas	270.29	J/mol×K	596.11	Calculated Property
Cp,gas	292.68	J/mol×K	676.89	Calculated Property
Cp,gas	312.04	J/mol×K	757.67	Calculated Property
Cp,gas	328.75	J/mol×K	838.44	Calculated Property
Cp,gas	343.15	J/mol×K	919.22	Calculated Property
Cp,gas	355.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
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