Chemical Properties of Isovalerylphenylacetylene

InChI

InChI=1S/C13H14O/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-7,11H,10H2,1-2H3

InChI Key

YSNUZHGXXPVDOQ-UHFFFAOYSA-N

Formula

C13H14O

SMILES

CC(C)CC(=O)C#Cc1ccccc1

Molecular Weight¹

186.25

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-7207.80	kJ/mol	NIST
ΔfH°gas	62.28	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	[-41.80; 91.40]	kJ/mol
ΔfH°liquid	91.40 ± 6.00	kJ/mol	NIST
ΔfH°liquid	-41.80	kJ/mol	NIST
ΔfusH°	24.67	kJ/mol	Joback Calculated Property
ΔvapH°	65.01	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.653		Crippen Calculated Property
McVol	163.240	ml/mol	McGowan Calculated Property
Tboil	492.62	K	Relay (1.0) Calculated Property
Tfus	292.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[207.72; 499.92]	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			-1.95990e+01
Coefficient B			9.88040e-01
Coefficient C			-6.06960e-04
Coefficient D			1.38440e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	207.72	J/mol×K	273.00	Calculated Property
Cp,gas	260.11	J/mol×K	353.78	Calculated Property
Cp,gas	306.50	J/mol×K	434.56	Calculated Property
Cp,gas	347.33	J/mol×K	515.33	Calculated Property
Cp,gas	383.03	J/mol×K	596.11	Calculated Property
Cp,gas	414.03	J/mol×K	676.89	Calculated Property
Cp,gas	440.79	J/mol×K	757.67	Calculated Property
Cp,gas	463.73	J/mol×K	838.44	Calculated Property
Cp,gas	483.30	J/mol×K	919.22	Calculated Property
Cp,gas	499.92	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isovalerylphenylacetylene.

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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