Chemical Properties of 3-Dodecyne (CAS 6790-27-8)

InChI

InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-5,7,9-12H2,1-2H3

InChI Key

ZFAGQZXKTQFQLE-UHFFFAOYSA-N

Formula

C12H22

SMILES

CCC#CCCCCCCCC

Molecular Weight¹

166.30

CAS

6790-27-8

Other Names

• 3-C12H22

• 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_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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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
ΔfG°	252.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-18.71	kJ/mol	Joback Calculated Property
ΔfusH°	29.96	kJ/mol	Joback Calculated Property
ΔvapH°	44.46	kJ/mol	Joback Calculated Property
IE	9.17 ± 0.02	eV	NIST
log10WS	-4.64		Crippen Calculated Property
logPoct/wat	4.150		Crippen Calculated Property
McVol	171.340	ml/mol	McGowan Calculated Property
Pc	2047.46	kPa	Joback Calculated Property
Inp	[1210.00; 1238.00]
Inp	1212.00		NIST
Inp	Outlier 1238.00		NIST
Inp	1211.00		NIST
Inp	1211.00		NIST
Inp	1210.00		NIST
Inp	1218.00		NIST
Inp	1216.00		NIST
Inp	1216.00		NIST
Inp	1212.00		NIST
Inp	1218.00		NIST
I	[1377.10; 1406.00]
I	1382.50		NIST
I	1388.60		NIST
I	1392.50		NIST
I	1406.00		NIST
I	1406.00		NIST
I	1406.00		NIST
I	1406.00		NIST
I	1405.00		NIST
I	1405.00		NIST
I	1377.10		NIST
I	1380.00		NIST
I	1398.50		NIST
I	1382.50		NIST
I	1400.00		NIST
Tboil	482.96	K	Joback Calculated Property
Tc	664.00	K	Joback Calculated Property
Tfus	331.10	K	Joback Calculated Property
Vc	0.669	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[376.85; 465.26]	J/mol×K	[482.96; 664.00]
Cp,gas	376.85	J/mol×K	482.96	Joback Calculated Property
Cp,gas	393.20	J/mol×K	513.13	Joback Calculated Property
Cp,gas	408.87	J/mol×K	543.31	Joback Calculated Property
Cp,gas	423.89	J/mol×K	573.48	Joback Calculated Property
Cp,gas	438.29	J/mol×K	603.66	Joback Calculated Property
Cp,gas	452.07	J/mol×K	633.83	Joback Calculated Property
Cp,gas	465.26	J/mol×K	664.00	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[374.04; 514.54]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.58945e+01
Coefficient B			-4.61905e+03
Coefficient C			-7.80790e+01
Temperature range, min.			374.04
Temperature range, max.			514.54
Pvap	1.33	kPa	374.04	Calculated Property
Pvap	2.91	kPa	389.65	Calculated Property
Pvap	5.91	kPa	405.26	Calculated Property
Pvap	11.24	kPa	420.87	Calculated Property
Pvap	20.22	kPa	436.48	Calculated Property
Pvap	34.63	kPa	452.10	Calculated Property
Pvap	56.80	kPa	467.71	Calculated Property
Pvap	89.68	kPa	483.32	Calculated Property
Pvap	136.87	kPa	498.93	Calculated Property
Pvap	202.67	kPa	514.54	Calculated Property

Similar Compounds

Find more compounds similar to 3-Dodecyne.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.