Chemical Properties of Cyclododecanone (CAS 830-13-7)

InChI

InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2

InChI Key

SXVPOSFURRDKBO-UHFFFAOYSA-N

Formula

C12H22O

SMILES

O=C1CCCCCCCCCCC1

Molecular Weight¹

182.30

CAS

830-13-7

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.3435		Relay (1.0) Calculated Property
ΔcH°solid	[-7436.10; -7435.10]	kJ/mol
ΔcH°solid	-7436.10 ± 2.60	kJ/mol	NIST
ΔcH°solid	-7435.10 ± 2.10	kJ/mol	NIST
ΔfG°	-112.87	kJ/mol	Joback Calculated Property
ΔfH°gas	[-359.30; -349.10]	kJ/mol
ΔfH°gas	-359.30 ± 3.10	kJ/mol	NIST
ΔfH°gas	-349.10 ± 2.30	kJ/mol	NIST
ΔfH°solid	[-442.50; -431.30]	kJ/mol
ΔfH°solid	-442.50 ± 3.10	kJ/mol	NIST
ΔfH°solid	-431.30 ± 2.20	kJ/mol	NIST
ΔfusH°	4.51	kJ/mol	Joback Calculated Property
ΔsubH°	[83.20; 83.20]	kJ/mol
ΔsubH°	83.20 ± 0.30	kJ/mol	NIST
ΔsubH°	83.20 ± 0.30	kJ/mol	NIST
ΔvapH°	[65.50; 65.50]	kJ/mol
ΔvapH°	65.50 ± 0.60	kJ/mol	NIST
ΔvapH°	65.50 ± 0.60	kJ/mol	NIST
IE	8.96 ± 0.03	eV	NIST
log10WS	-3.13		Relay (1.0) Calculated Property
logPoct/wat	3.860		Crippen Calculated Property
McVol	170.650	ml/mol	McGowan Calculated Property
Pc	2637.96	kPa	Joback Calculated Property
Inp	[1492.80; 1574.10]
Inp	1492.80		NIST
Inp	1505.60		NIST
Inp	1528.90		NIST
Inp	1492.80		NIST
Inp	1505.60		NIST
Inp	1528.90		NIST
Inp	1570.40		NIST
Inp	1562.80		NIST
Inp	1574.10		NIST
Inp	1524.00		NIST
Inp	1524.00		NIST
Inp	1524.00		NIST
Ip	[1923.20; 1992.70]
Ip	1923.20		NIST
Ip	1956.40		NIST
Ip	1992.70		NIST
Ip	1923.20		NIST
Ip	1956.40		NIST
Ip	1992.70		NIST
Tboil	[538.30; 538.30]	K
Tboil	538.30 ± 2.00	K	NIST
Tboil	538.30 ± 2.00	K	NIST
Tc	778.81	K	Relay (1.0) Calculated Property
Tfus	[333.65; 335.60]	K
Tfus	333.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	335.60 ± 0.10	K	NIST
Tfus	335.60 ± 0.10	K	NIST
Vc	0.563	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	16.85	kJ/mol	335.60	NIST
ΔvapH	[54.70; 61.00]	kJ/mol	[408.00; 507.00]
ΔvapH	61.00	kJ/mol	408.00	NIST
ΔvapH	57.90	kJ/mol	429.00	NIST
ΔvapH	54.70	kJ/mol	507.00	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[358.00; 358.20]	K	[0.10; 0.10]
Tboilr	358.20	K	0.10	NIST
Tboilr	358.00	K	0.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.68; 626.64]	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			-7.38600e+01
Coefficient B			1.06650e+00
Coefficient C			-2.43000e-04
Coefficient D			-1.23000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.68	J/mol×K	273.00	Calculated Property
Cp,gas	267.58	J/mol×K	353.78	Calculated Property
Cp,gas	333.61	J/mol×K	434.56	Calculated Property
Cp,gas	394.38	J/mol×K	515.33	Calculated Property
Cp,gas	449.49	J/mol×K	596.11	Calculated Property
Cp,gas	498.56	J/mol×K	676.89	Calculated Property
Cp,gas	541.20	J/mol×K	757.67	Calculated Property
Cp,gas	577.02	J/mol×K	838.44	Calculated Property
Cp,gas	605.63	J/mol×K	919.22	Calculated Property
Cp,gas	626.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclododecanone.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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