Chemical Properties of 1,5,9-Cyclododecatriene (CAS 4904-61-4)

InChI

InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7-,10-8-

InChI Key

ZOLLIQAKMYWTBR-MOLCZBCNSA-N

Formula

C12H18

SMILES

C1=CCCC=CCCC=CCC1

Molecular Weight¹

162.27

CAS

4904-61-4

Other Names

• 1,5,9-Cyclododecatriene (Z,E,E)
• 1,5,9-Cyclooctatriene
• 1-cis-5-trans-9-trans-cyclododecatriene
• CDT
• Cyclododecatriene
• UN 2518
• cis,trans,trans-Cyclododeca-1,5,9-triene
• cyclododeca-1,5,9-triene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (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	0.1835		Relay (1.0) Calculated Property
ΔfG°	99.60	kJ/mol	Joback Calculated Property
ΔfH°gas	21.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.67	kJ/mol	Joback Calculated Property
ΔvapH°	61.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-4.32		Relay (1.0) Calculated Property
logPoct/wat	4.009		Crippen Calculated Property
McVol	156.180	ml/mol	McGowan Calculated Property
Pc	2847.48	kPa	Joback Calculated Property
Inp	[1256.00; 1256.00]
Inp	1256.00		NIST
Inp	1256.00		NIST
Tboil	513.19	K	Relay (1.0) Calculated Property
Tc	665.04	K	Relay (1.0) Calculated Property
Tfus	254.59	K	Relay (1.0) Calculated Property
Vc	0.505	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[47.80; 60.00]	kJ/mol	[365.50; 464.50]
ΔvapH	49.90	kJ/mol	365.50	NIST
ΔvapH	60.00	kJ/mol	411.50	NIST
ΔvapH	47.80	kJ/mol	464.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[170.89; 533.61]	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			-8.69500e+01
Coefficient B			1.06680e+00
Coefficient C			-4.48840e-04
Coefficient D			2.60000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	170.89	J/mol×K	273.00	Calculated Property
Cp,gas	234.40	J/mol×K	353.78	Calculated Property
Cp,gas	292.09	J/mol×K	434.56	Calculated Property
Cp,gas	343.97	J/mol×K	515.33	Calculated Property
Cp,gas	390.04	J/mol×K	596.11	Calculated Property
Cp,gas	430.31	J/mol×K	676.89	Calculated Property
Cp,gas	464.80	J/mol×K	757.67	Calculated Property
Cp,gas	493.51	J/mol×K	838.44	Calculated Property
Cp,gas	516.44	J/mol×K	919.22	Calculated Property
Cp,gas	533.61	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1073633; 0.0000498]	Pa×s	[217.78; 538.84]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.51127e+01
Coefficient B			2.80526e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			217.78
Temperature range, max.			538.84
η	0.1073633	Pa×s	217.78	Calculated Property
η	0.0175180	Pa×s	253.45	Calculated Property
η	0.0044710	Pa×s	289.13	Calculated Property
η	0.0015403	Pa×s	324.80	Calculated Property
η	0.0006552	Pa×s	360.47	Calculated Property
η	0.0003251	Pa×s	396.14	Calculated Property
η	0.0001811	Pa×s	431.82	Calculated Property
η	0.0001103	Pa×s	467.49	Calculated Property
η	0.0000721	Pa×s	503.16	Calculated Property
η	0.0000498	Pa×s	538.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[361.72; 555.59]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.25025e+01
Coefficient B			-3.38959e+03
Coefficient C			-8.42230e+01
Temperature range, min.			361.72
Temperature range, max.			555.59
Pvap	1.33	kPa	361.72	Calculated Property
Pvap	3.21	kPa	383.26	Calculated Property
Pvap	6.88	kPa	404.80	Calculated Property
Pvap	13.39	kPa	426.34	Calculated Property
Pvap	24.09	kPa	447.88	Calculated Property
Pvap	40.57	kPa	469.43	Calculated Property
Pvap	64.65	kPa	490.97	Calculated Property
Pvap	98.31	kPa	512.51	Calculated Property
Pvap	143.61	kPa	534.05	Calculated Property
Pvap	202.65	kPa	555.59	Calculated Property

Similar Compounds

Find more compounds similar to 1,5,9-Cyclododecatriene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
These property values are available through the Cheméo API. A free account gives you an access key.