Chemical Properties of (2-Propynyloxy)benzene (CAS 13045-88-0)

InChI

InChI=1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2

InChI Key

AIQRJSXKXVZCJO-UHFFFAOYSA-N

Formula

C9H8O

SMILES

C#CCOc1ccccc1

Molecular Weight¹

132.16

CAS

13045-88-0

• ω : Acentric Factor.
• 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).
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3549		Relay (1.0) Calculated Property
ΔfH°gas	162.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.27	kJ/mol	Joback Calculated Property
ΔvapH°	53.58	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-2.17		Relay (1.0) Calculated Property
logPoct/wat	1.699		Crippen Calculated Property
McVol	111.180	ml/mol	McGowan Calculated Property
Pc	3810.39	kPa	Joback Calculated Property
Ip	[1800.00; 1800.00]
Ip	1800.00		NIST
Ip	1800.00		NIST
Tboil	467.06	K	Relay (1.0) Calculated Property
Tc	688.90	K	Relay (1.0) Calculated Property
Tfus	264.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[143.37; 325.94]	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			8.10000e-02
Coefficient B			6.22800e-01
Coefficient C			-3.81930e-04
Coefficient D			8.49900e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	143.37	J/mol×K	273.00	Calculated Property
Cp,gas	176.38	J/mol×K	353.78	Calculated Property
Cp,gas	205.57	J/mol×K	434.56	Calculated Property
Cp,gas	231.23	J/mol×K	515.33	Calculated Property
Cp,gas	253.62	J/mol×K	596.11	Calculated Property
Cp,gas	273.01	J/mol×K	676.89	Calculated Property
Cp,gas	289.67	J/mol×K	757.67	Calculated Property
Cp,gas	303.87	J/mol×K	838.44	Calculated Property
Cp,gas	315.87	J/mol×K	919.22	Calculated Property
Cp,gas	325.94	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (2-Propynyloxy)benzene.

Sources

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

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