Chemical Properties of Spirohexane (CAS 157-45-9)

InChI

InChI=1S/C6H10/c1-2-6(3-1)4-5-6/h1-5H2

InChI Key

FYGUBWKMMCWIKB-UHFFFAOYSA-N

Formula

C6H10

SMILES

C1CC2(C1)CC2

Molecular Weight¹

82.14

CAS

157-45-9

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
ΔfH°gas	83.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	0.20	kJ/mol	Joback Calculated Property
ΔvapH°	31.60	kJ/mol	Relay (1.0) Calculated Property
IE	[9.10; 9.66]	eV
IE	9.10	eV	NIST
IE	9.66	eV	NIST
logPoct/wat	1.950		Crippen Calculated Property
McVol	73.680	ml/mol	McGowan Calculated Property
Tboil	332.02	K	Relay (1.0) Calculated Property
Tc	554.79	K	Relay (1.0) Calculated Property
Tfus	140.84	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[79.69; 289.02]	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			-1.58980e+02
Coefficient B			1.19400e+00
Coefficient C			-1.33100e-03
Coefficient D			5.85000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	79.69	J/mol×K	273.00	Calculated Property
Cp,gas	122.75	J/mol×K	353.78	Calculated Property
Cp,gas	156.54	J/mol×K	434.56	Calculated Property
Cp,gas	182.92	J/mol×K	515.33	Calculated Property
Cp,gas	203.73	J/mol×K	596.11	Calculated Property
Cp,gas	220.82	J/mol×K	676.89	Calculated Property
Cp,gas	236.04	J/mol×K	757.67	Calculated Property
Cp,gas	251.25	J/mol×K	838.44	Calculated Property
Cp,gas	268.30	J/mol×K	919.22	Calculated Property
Cp,gas	289.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Spirohexane.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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