Chemical Properties of 1,3,5-Cycloheptatriene, methyl

InChI

InChI=1S/C8H10/c1-8-6-4-2-3-5-7-8/h2-4,6-7H,5H2,1H3

InChI Key

UQJRWEWFCRBHQV-UHFFFAOYSA-N

Formula

C8H10

SMILES

CC1=CCC=CC=C1

Molecular Weight¹

106.17

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	8.42	kJ/mol	Joback Calculated Property
IE	7.99	eV	Relay (1.0) Calculated Property
logPoct/wat	2.449		Crippen Calculated Property
McVol	99.820	ml/mol	McGowan Calculated Property
Inp	[890.00; 890.00]
Inp	890.00		NIST
Inp	890.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[113.04; 315.31]	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			-4.34100e+01
Coefficient B			6.75320e-01
Coefficient C			-3.96200e-04
Coefficient D			7.96000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	113.04	J/mol×K	273.00	Calculated Property
Cp,gas	149.44	J/mol×K	353.78	Calculated Property
Cp,gas	181.77	J/mol×K	434.56	Calculated Property
Cp,gas	210.28	J/mol×K	515.33	Calculated Property
Cp,gas	235.23	J/mol×K	596.11	Calculated Property
Cp,gas	256.86	J/mol×K	676.89	Calculated Property
Cp,gas	275.44	J/mol×K	757.67	Calculated Property
Cp,gas	291.20	J/mol×K	838.44	Calculated Property
Cp,gas	304.41	J/mol×K	919.22	Calculated Property
Cp,gas	315.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0055690; 0.0001682]	Pa×s	[202.82; 442.47]	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			-1.16520e+01
Coefficient B			1.31051e+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.			202.82
Temperature range, max.			442.47
η	0.0055690	Pa×s	202.82	Calculated Property
η	0.0026310	Pa×s	229.45	Calculated Property
η	0.0014528	Pa×s	256.07	Calculated Property
η	0.0008971	Pa×s	282.70	Calculated Property
η	0.0006019	Pa×s	309.33	Calculated Property
η	0.0004302	Pa×s	335.96	Calculated Property
η	0.0003231	Pa×s	362.58	Calculated Property
η	0.0002523	Pa×s	389.21	Calculated Property
η	0.0002034	Pa×s	415.84	Calculated Property
η	0.0001682	Pa×s	442.47	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5-Cycloheptatriene, methyl.

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

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