Chemical Properties of 2,4,6-Octatriene, 2,6-dimethyl- (CAS 673-84-7)

InChI

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3

InChI Key

GQVMHMFBVWSSPF-UHFFFAOYSA-N

Formula

C10H16

SMILES

CC=C(C)C=CC=C(C)C

Molecular Weight¹

136.24

CAS

673-84-7

Other Names

• (Z)-Alloocimene
• 2,6-Dimethyl-2,4,6-octatriene
• 2,6-dimethyl-octa-2,4,6-triene
• Allo-Ocimene
• NSC 406263
• Neo-allo-ocimene
• Ocimene, A110
• Ocimene, allo-
• allo-3,7-dimethyl-1,3,6-octatriene (allo-ocimene)
• cis-Allo-ocimene
• neo-allo-3,7-dimethyl-1,3,6-octatriene (neo-allo-ocimene)

• 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_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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• 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	-6197.80 ± 5.00	kJ/mol	NIST
ΔfH°gas	4.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.64	kJ/mol	Joback Calculated Property
ΔvapH°	54.87	kJ/mol	Relay (1.0) Calculated Property
IE	7.69	eV	Relay (1.0) Calculated Property
logPoct/wat	3.475		Crippen Calculated Property
McVol	138.860	ml/mol	McGowan Calculated Property
Inp	[1101.00; 1151.00]
Inp	1135.00		NIST
Inp	1130.90		NIST
Inp	1131.90		NIST
Inp	1134.30		NIST
Inp	1147.00		NIST
Inp	1113.00		NIST
Inp	1120.00		NIST
Inp	1134.00		NIST
Inp	Outlier 1151.00		NIST
Inp	1131.00		NIST
Inp	1117.00		NIST
Inp	1128.00		NIST
Inp	1138.00		NIST
Inp	1131.00		NIST
Inp	1130.00		NIST
Inp	1118.00		NIST
Inp	1145.00		NIST
Inp	1142.00		NIST
Inp	1132.00		NIST
Inp	1128.00		NIST
Inp	1117.00		NIST
Inp	1132.00		NIST
Inp	1128.00		NIST
Inp	1127.00		NIST
Inp	1130.00		NIST
Inp	1128.00		NIST
Inp	1132.00		NIST
Inp	1129.00		NIST
Inp	1131.00		NIST
Inp	1130.00		NIST
Inp	1138.00		NIST
Inp	1117.00		NIST
Inp	1131.00		NIST
Inp	1144.00		NIST
Inp	1116.00		NIST
Inp	1114.00		NIST
Inp	1129.00		NIST
Inp	1118.00		NIST
Inp	1138.00		NIST
Inp	1116.00		NIST
Inp	1128.00		NIST
Inp	1116.00		NIST
Inp	1133.00		NIST
Inp	1129.00		NIST
Inp	1132.00		NIST
Inp	1143.00		NIST
Inp	1132.00		NIST
Inp	1132.00		NIST
Inp	1132.00		NIST
Inp	1121.00		NIST
Inp	Outlier 1149.00		NIST
Inp	1131.00		NIST
Inp	Outlier 1149.00		NIST
Inp	1128.00		NIST
Inp	1146.00		NIST
Inp	1118.00		NIST
Inp	1130.00		NIST
Inp	1132.00		NIST
Inp	1144.00		NIST
Inp	1142.00		NIST
Inp	1132.00		NIST
Inp	1134.00		NIST
Inp	1131.00		NIST
Inp	1131.00		NIST
Inp	1130.00		NIST
Inp	1130.00		NIST
Inp	1120.00		NIST
Inp	1115.00		NIST
Inp	1120.00		NIST
Inp	1130.00		NIST
Inp	1126.00		NIST
Inp	1132.00		NIST
Inp	1112.00		NIST
Inp	1116.00		NIST
Inp	1132.00		NIST
Inp	1129.00		NIST
Inp	1129.00		NIST
Inp	1132.00		NIST
Inp	1127.00		NIST
Inp	1111.00		NIST
Inp	1128.00		NIST
Inp	1113.00		NIST
Inp	1142.00		NIST
Inp	1111.00		NIST
Inp	1116.00		NIST
Inp	1132.00		NIST
Inp	1134.00		NIST
Inp	1128.00		NIST
Inp	1130.00		NIST
Inp	1132.00		NIST
Inp	1129.00		NIST
Inp	1128.00		NIST
Inp	1130.00		NIST
Inp	1128.00		NIST
Inp	Outlier 1101.00		NIST
Inp	1118.00		NIST
Inp	1130.00		NIST
Inp	1130.00		NIST
Inp	Outlier 1101.00		NIST
Inp	1129.00		NIST
Inp	1145.00		NIST
Inp	1119.00		NIST
Inp	1135.00		NIST
Inp	1135.00		NIST
Inp	1110.00		NIST
Inp	1124.00		NIST
Inp	1132.00		NIST
Inp	1124.00		NIST
Inp	1132.00		NIST
Inp	1132.00		NIST
Inp	1125.00		NIST
Inp	1119.00		NIST
Inp	1122.00		NIST
Inp	1117.00		NIST
Inp	1110.00		NIST
Inp	1110.00		NIST
Inp	1131.00		NIST
Inp	1132.00		NIST
Inp	1132.00		NIST
Inp	1131.00		NIST
Inp	1126.00		NIST
Inp	1126.00		NIST
Inp	1127.00		NIST
Inp	1144.00		NIST
Inp	1132.00		NIST
Inp	1122.00		NIST
Inp	1110.00		NIST
Inp	1117.00		NIST
Inp	1123.00		NIST
Inp	1129.00		NIST
Inp	1129.00		NIST
Inp	1118.00		NIST
Inp	1131.00		NIST
Inp	1130.00		NIST
Inp	1110.00		NIST
Inp	1127.00		NIST
Inp	1110.00		NIST
Inp	1129.00		NIST
Inp	1139.00		NIST
Inp	1132.00		NIST
Inp	1121.00		NIST
Inp	1146.00		NIST
Ip	[1330.00; 1402.00]
Ip	1380.20		NIST
Ip	1372.90		NIST
Ip	1378.60		NIST
Ip	1371.00		NIST
Ip	1351.00		NIST
Ip	1371.00		NIST
Ip	1351.00		NIST
Ip	1351.00		NIST
Ip	1351.00		NIST
Ip	1367.00		NIST
Ip	1370.00		NIST
Ip	1367.00		NIST
Ip	1351.00		NIST
Ip	1367.00		NIST
Ip	1368.00		NIST
Ip	1372.00		NIST
Ip	1377.00		NIST
Ip	1366.00		NIST
Ip	1369.00		NIST
Ip	1351.00		NIST
Ip	Outlier 1330.00		NIST
Ip	1351.00		NIST
Ip	1351.00		NIST
Ip	1402.00		NIST
Ip	1388.00		NIST
Ip	1355.00		NIST
Ip	1351.00		NIST
Ip	1390.00		NIST
Ip	1379.00		NIST
Ip	1402.00		NIST
Ip	1382.00		NIST
Ip	1387.00		NIST
Ip	1394.00		NIST
Ip	1394.00		NIST
Ip	1384.00		NIST
Ip	1382.00		NIST
Ip	1382.00		NIST
Ip	1382.00		NIST
Ip	1345.00		NIST
Ip	1382.00		NIST
Ip	1378.00		NIST
Ip	1382.00		NIST
Ip	1382.00		NIST
Ip	1370.00		NIST
Ip	1382.00		NIST
Ip	1382.00		NIST
Ip	1382.00		NIST
Ip	Outlier 1334.00		NIST
Ip	1382.00		NIST
Ip	1369.00		NIST
Ip	1402.00		NIST
Ip	1379.00		NIST
Ip	1394.00		NIST
Ip	1377.00		NIST
Tboil	446.74	K	Relay (1.0) Calculated Property
Tfus	[245.15; 247.51]	K
Tfus	245.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	247.51 ± 0.15	K	NIST

Cheméo can also estimate Critical Temperature, 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	[175.92; 442.95]	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			-4.81300e+01
Coefficient B			1.01368e+00
Coefficient C			-7.76200e-04
Coefficient D			2.53600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.92	J/mol×K	273.00	Calculated Property
Cp,gas	224.57	J/mol×K	353.78	Calculated Property
Cp,gas	266.60	J/mol×K	434.56	Calculated Property
Cp,gas	302.83	J/mol×K	515.33	Calculated Property
Cp,gas	334.03	J/mol×K	596.11	Calculated Property
Cp,gas	361.03	J/mol×K	676.89	Calculated Property
Cp,gas	384.62	J/mol×K	757.67	Calculated Property
Cp,gas	405.60	J/mol×K	838.44	Calculated Property
Cp,gas	424.78	J/mol×K	919.22	Calculated Property
Cp,gas	442.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6-Octatriene, 2,6-dimethyl-.

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)
• 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

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